=============================================================== Materials Studio DMol^3 version 2020 compiled on Oct 17 2019 11:53:20 =============================================================== =============================================================== Density Functional Theory Electronic Structure Program Copyright (c) 2019, Dassault Systemes, all rights reserved. Cite work using this program as: B. Delley, J. Chem. Phys. 92, 508 (1990). B. Delley, J. Chem. Phys. 113, 7756 (2000). DMol^3 is available as part of Materials Studio. =============================================================== DATE: May 29 23:20:45 2014 Job started on host node141 This run uses 24 processors Message: License checkout of MS_dmol successful Message: Using user-supplied basis set file: basfile_v4.4 Basis set is read from file: /opt/software/ms2020/MaterialsStudio20.1/share/Resources/Quantum/DMol3/basfile_v4.4 parallel run with 24 processors no INCOOR file: try ZMAT no ZMAT file: try CAR Geometry is read from file: Au40MET24-R-110step.car INCOOR, atomic coordinates in au (for archive): ______________________________________________________________________>8 $coordinates Au 16.27751754838041 20.03405730751851 17.72706781121271 S 13.89235904903409 21.64936926267196 20.86280747485281 Au 16.29089292973763 19.75360580096999 8.73947789438706 S 13.67934756120076 20.03764269245436 5.59862073901690 Au 17.99383207490159 24.45218998270589 13.25435132476041 Au 21.90620839751401 26.42117844391495 16.01227376589060 Au 13.67425764435432 25.08077209510852 10.48246205956985 Au 14.54502836651635 15.34701463942937 13.17853447705575 Au 10.83092803133993 17.73589922893936 15.86835895163609 Au 16.19903887214033 11.26359280096194 10.46440073945830 Au 23.29158639384098 22.48871416629796 13.29174924287953 Au 27.09978262729828 20.43899846829912 15.70467430265234 Au 22.06881245574606 26.66202264959669 10.90946734322218 Au 26.90508642553963 20.38066168362668 10.59832268007411 Au 13.57859207719306 20.89303660731264 13.18351938938032 S 8.93288398012018 15.52345188784914 18.91462562393475 S 29.40747696877199 18.91520305053923 7.54173339771494 Au 24.16253600125744 16.90874241820241 13.27376589664734 Au 21.10102277291794 20.51262308063097 17.74354492289108 S 23.47900461589568 21.66449191126052 20.86206899067015 Au 21.03361997235879 20.95249646944925 8.73540032839222 S 22.62831455250567 23.64838930248203 5.34236366627752 Au 23.90135146764714 12.51949816203234 16.01191545303031 S 21.01727434593447 30.42693590802682 9.39833355159292 S 20.89072831252014 29.15844944394571 19.04796079514012 Au 19.81924851250605 13.30172273737681 13.22187054960758 S 27.02235986198671 12.05788471947553 18.99669118744295 Au 24.11167333096348 12.30729755945870 10.86101036798465 S 28.08129807127363 11.47206753635960 9.30510057407030 S 30.57406114398001 18.65468963804440 17.19225973893734 Au 16.08629955196098 11.00716364409244 15.57205828184164 S 12.76157861331696 8.90710416813739 17.00768261806637 S 13.70341357678134 9.86566123115444 7.37773396571219 S 13.77560090877595 27.99521224960506 7.43533450741715 Au 19.12437679563052 16.06492348215083 17.74502665903541 S 18.94501048305537 13.17443958416208 20.88092611980637 Au 19.56898608756188 16.20474613416591 8.75765675735332 S 20.58512517296786 13.73139260667497 5.63861867839907 Au 13.44164421072987 25.23937111314469 15.58757825290688 Au 10.58402143685058 17.69061960141387 10.76181529508905 S 7.90645056062569 14.70468881537103 9.09958463199943 S 13.25791358889713 29.14303411835436 17.09964315039245 Au 10.64273419576367 12.06766153883662 18.16041250429449 Au 10.68039247845856 12.24682321107997 8.05627369809630 Au 17.04864978852940 29.40072838072414 18.27722175408541 Au 17.34244819070353 29.45271261481165 8.20719175800153 Au 28.91121976298077 15.23651626231369 18.28846741221004 Au 28.85414378090221 15.09927667693886 8.22409426781763 Au 20.50691300480319 9.97175292190417 7.00671604583014 S 20.77902957381097 6.52111955800800 9.19018087654957 Au 20.84176889123132 6.96361653675355 13.19853753233472 Au 20.21949912926976 9.83416974463557 19.38573037469133 S 21.05523476749086 6.50959227021951 17.19141594220746 Au 25.95524778596531 24.67484632654555 7.13656205695395 S 28.70090391466268 26.67711284213904 9.24187528712073 Au 28.30250991035308 26.57074046658851 13.35425444401998 Au 25.93326685261708 24.52899388349851 19.54605597879613 S 28.42266176251595 26.88872952122979 17.47581552693728 Au 10.47791713595842 22.02182962751275 6.94162250949300 S 7.34381831395374 23.44637267210147 9.00485103996848 Au 7.56198142008121 23.17154453507694 13.12325896366813 Au 10.37506302227178 22.18481746077490 19.34516250146878 S 7.13279361046891 23.14084651243262 17.22927503853875 Au 18.90279085313929 18.90418136842411 13.23767733952461 C 5.53379310415308 15.98232109658340 7.09020864735999 C 13.38347954987180 6.58632761174832 6.95890835214327 C 5.65592316508729 15.91402530405416 19.30749724757422 C 13.26605619956149 6.39349128222133 19.14950389432001 C 4.32165797643227 24.43096433698501 18.53633661995937 C 4.37149881700839 24.23771732461764 7.65916903880397 C 14.77082798630602 20.44437861495301 2.53242170609362 C 14.53491073882806 20.56117643568032 23.89990831971028 C 10.78643461869957 29.92248272759519 19.21043782031288 C 22.88063668821923 31.77489663354944 19.52570224704015 C 23.11238649054839 31.92585165082849 7.26615174562616 C 11.06301510253926 29.86411002300857 6.98795844856893 C 22.59370538826688 21.94066701105187 2.53533775003600 C 30.93576992526074 28.81920521094368 7.94047124525189 C 30.96281787953367 28.63315533390691 18.80767824818808 C 22.31521704826976 21.66513170449630 23.92910398173934 C 32.47232899735447 20.34315753833290 19.35934556688963 C 27.97335432042003 8.90191401832756 19.52922682247903 C 28.20170364940440 8.77510836111010 7.30447387399095 C 32.40554587389650 20.29318382166430 7.15690081452011 C 19.77448551531615 14.49269074230511 2.55118520119007 C 21.50233627936874 3.59056203710577 7.74841498333095 C 21.23768452161772 3.49007032862950 18.61010905989680 C 19.55526266400586 14.33012308964685 23.90143390128016 H 4.73828045657782 14.49312532829125 5.88608222808978 H 6.19613918377756 17.59836214776012 5.98056925432511 H 4.17865445614537 16.60032959605297 8.53277578067615 H 11.83597580200255 5.94069601985967 8.16691259335690 H 14.95718965492533 5.27335366498742 7.21685743652209 H 12.89189982820024 6.60519544429331 4.94745510873765 H 5.55299565443796 15.36427538462697 21.30014248527424 H 4.69902000927210 14.58602752248378 18.04676707744573 H 4.70453323421916 17.73916428262031 19.12979330250478 H 14.60701312574362 4.93081538990568 18.56809462022282 H 11.38575893298843 5.54764071484085 18.94572637934165 H 13.57454055351395 6.98819122881246 21.10507598412248 H 4.31921985934471 24.40879757174909 20.60943861794889 H 2.78976540536995 23.26678545243203 17.77104531350313 H 4.15796620507075 26.35898133049383 17.80231621418116 H 3.01083984435257 22.85953789225422 8.38609011391690 H 4.40859603623732 24.23839643171572 5.58600767317851 H 3.92322629287346 26.11792521470390 8.40363813150058 H 13.32609824852269 19.37216727738949 1.51567411186786 H 16.62676414711546 19.71294370222339 2.01444100812363 H 14.66462801613905 22.45689629762114 2.09402916713813 H 16.32702589731402 21.52786889627712 24.20296589234753 H 14.81051912487234 18.53034507320473 23.73125509508430 H 13.14133714202645 21.05454809014992 25.34435791693394 H 11.11557589962640 29.33705604882409 21.16502131879032 H 8.85129100499050 29.49795959542859 18.61620818498029 H 10.99428183463263 31.97520716060284 19.02870857340404 H 22.21274175097187 33.29227468689776 18.29172078927326 H 24.93638344147680 31.68382383786509 19.34670700486635 H 22.45495796962993 32.09935426606999 21.52551566001791 H 22.24798726536543 33.80252271816086 7.41613406606663 H 23.00869760735358 31.24370033623527 5.31742834644383 H 25.07537626750725 32.16279381772652 7.87140264922384 H 9.13992081157097 29.13442288962607 7.18520539698192 H 11.35441430464564 30.31365838817789 4.98842848695101 H 11.23735554864525 31.51173819974335 8.22242481572867 H 23.69483059945861 21.07322985270174 1.02480830227015 H 20.90470605541806 22.55218222258334 1.52883905899298 H 22.38959750758790 20.40013846907710 3.87606127236498 H 30.93007348569668 28.81762387300447 5.86717997985260 H 32.76958095716997 28.21255926049792 8.68862326109830 H 30.47323813816813 30.68893726252657 8.69519759372072 H 30.75792519559499 30.54930643661044 18.05062592275941 H 32.70913477893859 27.79593003403011 18.07990041660350 H 30.93105426111445 28.63246295715197 20.88060222263827 H 20.82272911250622 20.34218785749721 24.45431307111005 H 21.75409243454896 23.60147026951298 24.36201965407842 H 24.04815350752062 21.16157816598099 24.93619113916687 H 33.08742649845041 22.23396874217774 18.79235861265853 H 34.13766773268612 19.12563554031265 19.17984952461600 H 31.78171133744522 20.33296164007825 21.30712982887962 H 28.18905268510856 7.85079543338490 17.76114525187334 H 26.33898538247482 8.22412024966212 20.60619492573205 H 29.71648173251228 8.89561804047364 20.65053398554252 H 28.28766649525566 7.28645788273995 8.74553152431409 H 29.92159465080275 8.81997997030903 6.14655474313181 H 26.49805601001138 8.57503314275377 6.14739836033770 H 32.74693293538180 22.31633308839383 7.39419347837116 H 32.66186449690550 19.85352794221274 5.14980333692027 H 33.72550143839263 19.28514164578608 8.38526865374982 H 21.41535759990063 13.69382938476307 1.57929128266232 H 19.58872440543881 16.45997473480013 1.96161565126871 H 18.05110583004721 13.45270178252355 2.10166475672425 H 20.06241588701461 3.32075151600614 6.28626606193223 H 21.55504103768181 1.96188152628586 9.03062623157089 H 23.32950083647102 3.79938130170136 6.80460484977483 H 22.73768640529673 3.62646185594204 20.02898686429979 H 21.61495066408479 1.92279685374539 17.30692372438802 H 19.45401465878848 3.17616356807783 19.60572178139611 H 21.14469872405170 15.63055446869217 23.75994275526726 H 19.82624894624430 12.88851721843650 25.35875642436112 H 17.79891188390534 15.36249618858303 24.20386936851817 $end ______________________________________________________________________>8 N_atoms = 160 N_atom_types = 4 INPUT_DMOL keywords (for archive): ______________________________________________________________________>8 <-- # Task parameters <-- Calculate optimize <-- Opt_energy_convergence 1.0000e-05 <-- Opt_gradient_convergence 2.0000e-03 A <-- Opt_displacement_convergence 5.0000e-03 A <-- Opt_iterations 800 <-- Opt_max_displacement 0.3000 A <-- Opt_coordinate_system cartesian <-- <-- # Internal constraints <-- Opt_constraint <-- 13 6 39 7 4.544019 7 39 9 40 -5.495540 40 9 31 10 5.258302 10 31 23 28 -5.340644 28 23 12 14 4.829257 14 12 6 13 -5.227034 Symmetry off <-- Max_memory 6000 <-- File_usage smart <-- Scf_density_convergence 1.000000e-06 <-- Scf_charge_mixing 2.000000e-01 <-- Scf_diis 6 pulay <-- Scf_iterations 800 <-- <-- # Electronic parameters <-- Spin_polarization restricted <-- Charge 0 <-- Basis dnp <-- basis_version basfile_v4.4 <-- Pseudopotential dspp <-- Functional pbe <-- Aux_density octupole <-- Dftd TS <-- Integration_grid fine <-- Occupation thermal 0.0010 <-- Cutoff_Global 4.5000 angstrom <-- <-- # Calculated properties <-- ______________________________________________________________________>8 Publications of specific relevance to this calculation: Density functional: PBE functional: Perdew Burke Ernzerhof: Phys. Rev. Lett. 77, 3865 (1996) +---------------------------------------------------+ | | | Using DFT-SEDC - the DFT Semi-Empirical | | Dispersion interaction Correction module | | Copyright (c) 2008 Erik McNellis and Joerg Meyer | | Fritz-Haber-Institut der MPG. Distributed under | | the GNU Lesser General Public License (LGPL). | | | | Please cite the following publication in all | | work arising from your use of DMol3 SEDC: | | | | Erik R. McNellis, Joerg Meyer, and Karsten Reuter | | Phys. Rev. B 80, 205414 (2009) | | | +---------------------------------------------------+ The Generation and Use of Delocalized Internal Coordinates in Geometry optimization; Baker Kessi Delley: J. Chem. Phys., 105, 192 (1996) Andzelm Fitzgerald King-Smith: Chem. Phys. Lett., 335, 321 (2001) Hardness conserving semilocal pseudopotentials; Delley: Phys. Rev. B 66, 155125 (2002) Fractional occupations and density functional energies and forces; Weinert Davenport: Phys. Rev. B 45, 13709 (1992) Fractional occupations, iterative stability: Delley in; Modern Density Functional Theory vol 2 pg 221 ff (1995), Elsevier, Seminario Politzer eds. Parallel eigenvalue solution: Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations: Auckenthaler, Blum, Bungartz, et al.: Parallel Computing 37, 783 (2011) Warning: dspp takes precedence over using symmetrized basis Calculation is Spin_restricted Warning: no SYM file, no symmetry used in vibrational analysis Warning: at least C1 SYM file should be there for optgeom Hydrogen nbas= 1, z= 1, nrfn= 5, rcut= 8.50, e_ref= -0.041462 Ha rcore= 0.00 zval= 1.00 1.00 n=1 L=0 occ= 1.00 e= -0.236684Ha -6.4405eV n=1 L=0 occ= 0.00 e= -0.844994Ha -22.9935eV n=2 L=1 occ= 0.00 e= -2.000000Ha -54.4228eV n=1 L=0 occ= 0.00 e= -0.117026Ha -3.1844eV eliminated n=2 L=1 occ= 0.00 e= -0.124498Ha -3.3878eV eliminated Carbon nbas= 2, z= 6, nrfn= 9, rcut= 8.50, e_ref= -0.046698 Ha rcore= 0.00 zval= 6.00 6.00 n=1 L=0 occ= 2.00 e= -10.036369Ha -273.1036eV n=2 L=0 occ= 2.00 e= -0.501075Ha -13.6350eV n=2 L=1 occ= 2.00 e= -0.190144Ha -5.1741eV n=2 L=0 occ= 0.00 e= -1.483231Ha -40.3608eV n=2 L=1 occ= 0.00 e= -1.167422Ha -31.7672eV n=3 L=2 occ= 0.00 e= -1.999995Ha -54.4227eV n=1 L=0 occ= 0.00 e= -0.117026Ha -3.1844eV eliminated n=2 L=1 occ= 0.00 e= -0.124498Ha -3.3878eV eliminated n=3 L=2 occ= 0.00 e= -0.491432Ha -13.3726eV eliminated Sulfur nbas= 3, z= 16, nrfn= 11, rcut= 8.50, e_ref= -0.033140 Ha rcore= 0.00 zval= 16.00 16.00 n=1 L=0 occ= 2.00 e= -88.102934Ha -2397.4038eV n=2 L=0 occ= 2.00 e= -7.727409Ha -210.2736eV n=2 L=1 occ= 6.00 e= -5.745220Ha -156.3355eV n=3 L=0 occ= 2.00 e= -0.625734Ha -17.0271eV n=3 L=1 occ= 4.00 e= -0.253726Ha -6.9042eV n=3 L=0 occ= 0.00 e= -1.442581Ha -39.2546eV n=3 L=1 occ= 0.00 e= -1.480181Ha -40.2778eV n=3 L=2 occ= 0.00 e= -1.576875Ha -42.9090eV n=1 L=0 occ= 0.00 e= -0.117026Ha -3.1844eV eliminated n=2 L=1 occ= 0.00 e= -0.124498Ha -3.3878eV eliminated n=3 L=2 occ= 0.00 e= -0.491432Ha -13.3726eV eliminated Gold nbas= 4, z= 79, nrfn= 11, rcut= 8.50, e_ref= -0.010114 Ha DSPP: PWC_PBE s 01d21 release rcore= 1.70 zval= 19.00 79.00 n=5 L=0 occ= 2.00 e= -4.059916Ha -110.4760eV n=5 L=1 occ= 6.00 e= -2.280564Ha -62.0573eV n=5 L=2 occ=10.00 e= -0.245850Ha -6.6899eV n=6 L=0 occ= 1.00 e= -0.204436Ha -5.5630eV n=5 L=2 occ= 0.00 e= -1.004068Ha -27.3221eV n=6 L=0 occ= 0.00 e= -0.836079Ha -22.7509eV n=6 L=1 occ= 0.00 e= -0.534182Ha -14.5358eV n=5 L=3 occ= 0.00 e= -0.079542Ha -2.1644eV eliminated n=1 L=0 occ= 0.00 e= -0.117026Ha -3.1844eV eliminated n=2 L=1 occ= 0.00 e= -0.124498Ha -3.3878eV eliminated n=3 L=2 occ= 0.00 e= -0.491432Ha -13.3726eV eliminated Note: calculation of reference xc derivative is turned on for pseudopotential with core density correction Symmetry orbitals C1 n norb representation 1 1888 a total number of valence orbitals: 1888 molecule charge= 0.0 active electron number= 1360.0 (without charge= 1360.0) electron temperature= 0.001_Ha 0.03_eV 316._K real array elements, matrices vectors etc: 92.4 MB integer arrays : 1.4 MB min recommended for all-incl workspace : 96.5 MB Total memory allocated for arrays : 186.4 MB Memory for temporary file storage on disk : 119.2 MB Total memory allocated : 305.6 MB Max memory requested : 6000.0 MB Total Energy Binding E Cnvgnce Time Iter Ef -18980.188326Ha -22.0059162Ha 1.41E-01 0.1m 1 Ef -18978.036933Ha -19.8545232Ha 8.57E-02 0.1m 2 Ef -18977.540526Ha -19.3581160Ha 5.19E-02 0.2m 3 Ef -18977.459584Ha -19.2771738Ha 3.14E-02 0.2m 4 Ef -18977.400055Ha -19.2176454Ha 1.13E-02 0.3m 5 Ef -18977.389575Ha -19.2071652Ha 3.60E-03 0.3m 6 Ef -18977.388317Ha -19.2059074Ha 1.75E-03 0.4m 7 Ef -18977.388011Ha -19.2056006Ha 9.38E-04 0.4m 8 Ef -18977.387808Ha -19.2053981Ha 4.31E-04 0.5m 9 Ef -18977.387717Ha -19.2053070Ha 2.43E-04 0.5m 10 Ef -18977.387677Ha -19.2052673Ha 1.01E-04 0.6m 11 Ef -18977.387675Ha -19.2052646Ha 4.82E-05 0.6m 12 Ef -18977.387676Ha -19.2052661Ha 2.83E-05 0.7m 13 Ef -18977.387682Ha -19.2052715Ha 1.46E-05 0.7m 14 Ef -18977.387685Ha -19.2052753Ha 6.90E-06 0.7m 15 Ef -18977.387687Ha -19.2052765Ha 3.86E-06 0.8m 16 Ef -18977.387687Ha -19.2052768Ha 2.28E-06 0.8m 17 Ef -18977.387687Ha -19.2052766Ha 1.20E-06 0.9m 18 Ef -18977.387687Ha -19.2052765Ha 8.00E-07 0.9m 19 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.14672Ha -3.992eV Energy of Lowest Unoccupied Molecular Orbital: -0.11121Ha -3.026eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.277518 20.034057 17.727068 0.032795 -0.009092 0.013112 df S 13.892359 21.649369 20.862807 -0.079872 -0.028372 -0.032888 df Au 16.290893 19.753606 8.739478 0.012828 -0.016219 -0.032163 df S 13.679348 20.037643 5.598621 -0.017372 0.058230 0.028723 df Au 17.993832 24.452190 13.254351 -0.003438 0.015342 0.000299 df Au 21.906208 26.421178 16.012274 -0.006280 0.006533 0.003903 df Au 13.674258 25.080772 10.482462 0.003249 0.007189 -0.004373 df Au 14.545028 15.347015 13.178534 -0.011665 -0.009434 0.000566 df Au 10.830928 17.735899 15.868359 -0.001743 -0.008301 0.005231 df Au 16.199039 11.263593 10.464401 -0.009328 -0.001165 -0.005669 df Au 23.291586 22.488714 13.291749 0.012578 0.009019 0.000223 df Au 27.099783 20.438998 15.704674 0.013893 -0.014417 -0.003774 df Au 22.068812 26.662023 10.909467 -0.009172 0.014948 0.003995 df Au 26.905086 20.380662 10.598323 0.006165 -0.007003 -0.003443 df Au 13.578592 20.893037 13.183519 -0.011169 0.005676 0.001790 df S 8.932884 15.523452 18.914626 0.016203 -0.084496 -0.046884 df S 29.407477 18.915203 7.541733 0.011930 -0.094871 0.046183 df Au 24.162536 16.908742 13.273766 0.013451 -0.004141 -0.000042 df Au 21.101023 20.512623 17.743545 -0.010085 -0.014800 0.032292 df S 23.479005 21.664492 20.862069 -0.001327 0.061154 -0.027468 df Au 21.033620 20.952496 8.735400 -0.031942 -0.028826 0.003775 df S 22.628315 23.648389 5.342364 0.066478 -0.034585 0.015165 df Au 23.901351 12.519498 16.011915 0.001224 0.003886 -0.005093 df S 21.017274 30.426936 9.398334 -0.062695 -0.036647 -0.036258 df S 20.890728 29.158449 19.047961 -0.082267 0.030588 -0.045675 df Au 19.819249 13.301723 13.221871 -0.001465 -0.012082 -0.000972 df S 27.022360 12.057885 18.996691 0.089664 0.101098 -0.047848 df Au 24.111673 12.307298 10.861010 0.002822 0.005117 0.005528 df S 28.081298 11.472068 9.305101 0.007423 0.098056 -0.048430 df S 30.574061 18.654690 17.192260 -0.054156 -0.063864 0.037575 df Au 16.086300 11.007164 15.572058 -0.018867 -0.005365 -0.003029 df S 12.761579 8.907104 17.007683 -0.023068 0.070634 0.036965 df S 13.703414 9.865661 7.377734 -0.090053 0.039251 0.045619 df S 13.775601 27.995212 7.435335 0.068100 0.054129 0.046368 df Au 19.124377 16.064923 17.745027 -0.005070 0.032360 0.012524 df S 18.945010 13.174440 20.880926 0.060646 -0.053250 -0.031600 df Au 19.568986 16.204746 8.757657 -0.004018 0.010884 -0.029257 df S 20.585125 13.731393 5.638619 -0.040134 -0.045266 0.023889 df Au 13.441644 25.239371 15.587578 0.005447 0.018602 -0.003730 df Au 10.584021 17.690620 10.761815 0.002543 -0.005983 0.007441 df S 7.906451 14.704689 9.099585 0.085529 -0.058811 -0.047266 df S 13.257914 29.143034 17.099643 0.071968 -0.014651 0.037231 df Au 10.642734 12.067662 18.160413 0.011736 0.024196 -0.008649 df Au 10.680392 12.246823 8.056274 0.003018 0.023644 0.023035 df Au 17.048650 29.400728 18.277222 0.017140 -0.024009 -0.009500 df Au 17.342448 29.452713 8.207192 -0.009529 -0.025904 0.008123 df Au 28.911220 15.236516 18.288467 -0.056858 -0.044728 0.001337 df Au 28.854144 15.099277 8.224094 -0.021789 -0.006497 0.022319 df Au 20.506913 9.971753 7.006716 0.001491 0.027530 0.010916 df S 20.779030 6.521120 9.190181 0.013199 0.032837 0.024474 df Au 20.841769 6.963617 13.198538 -0.000527 0.002797 0.002142 df Au 20.219499 9.834170 19.385730 -0.024938 0.051416 0.002484 df S 21.055235 6.509592 17.191416 -0.025409 0.033296 -0.020546 df Au 25.955248 24.674846 7.136562 -0.027582 -0.001316 0.007685 df S 28.700904 26.677113 9.241875 -0.046233 -0.014838 -0.005457 df Au 28.302510 26.570740 13.354254 -0.008118 -0.005025 -0.000674 df Au 25.933267 24.528994 19.546056 -0.006069 -0.011599 -0.020215 df S 28.422662 26.888730 17.475816 -0.020164 -0.039960 -0.003546 df Au 10.477917 22.021830 6.941623 0.009974 -0.008163 0.018339 df S 7.343818 23.446373 9.004851 0.029613 -0.031724 0.004206 df Au 7.561981 23.171545 13.123259 0.007789 -0.002499 0.001131 df Au 10.375063 22.184817 19.345163 0.043639 -0.001240 -0.007471 df S 7.132794 23.140847 17.229275 0.052582 0.000019 0.002466 df Au 18.902791 18.904181 13.237677 -0.000659 0.000380 -0.000880 df C 5.533793 15.982321 7.090209 0.008558 -0.005040 0.006367 df C 13.383480 6.586328 6.958908 0.024004 0.020656 0.006085 df C 5.655923 15.914025 19.307497 0.025440 0.020025 -0.006857 df C 13.266056 6.393491 19.149504 0.018220 0.014879 -0.016863 df C 4.321658 24.430964 18.536337 0.011666 -0.010287 0.005944 df C 4.371499 24.237717 7.659169 0.015545 0.000333 -0.004594 df C 14.770828 20.444379 2.532422 0.005133 -0.014930 0.029999 df C 14.534911 20.561176 23.899908 -0.011818 0.017277 -0.012616 df C 10.786435 29.922483 19.210438 0.003737 -0.023251 -0.017072 df C 22.880637 31.774897 19.525702 0.005235 -0.032593 -0.006823 df C 23.112386 31.925852 7.266152 0.003901 -0.023346 0.017773 df C 11.063015 29.864110 6.987958 0.005250 -0.031567 0.006881 df C 22.593705 21.940667 2.535338 0.020097 0.042636 0.017699 df C 30.935770 28.819205 7.940471 -0.009021 -0.011421 -0.004883 df C 30.962818 28.633155 18.807678 -0.014758 -0.005531 0.005062 df C 22.315217 21.665132 23.929104 -0.002213 -0.016724 -0.029706 df C 32.472329 20.343158 19.359346 -0.020856 0.006803 -0.017040 df C 27.973354 8.901914 19.529227 -0.005627 0.010996 0.001557 df C 28.201704 8.775108 7.304474 0.000398 0.009842 0.006907 df C 32.405546 20.293184 7.156901 -0.029580 0.010368 0.006522 df C 19.774486 14.492691 2.551185 0.008655 0.015212 0.031107 df C 21.502336 3.590562 7.748415 -0.009531 0.009215 0.018108 df C 21.237685 3.490070 18.610109 0.005959 0.012499 -0.017715 df C 19.555263 14.330123 23.901434 -0.007614 -0.017666 -0.014444 df H 4.738280 14.493125 5.886082 0.001735 -0.001505 0.000201 df H 6.196139 17.598362 5.980569 -0.000405 -0.000385 0.002448 df H 4.178654 16.600330 8.532776 0.006975 -0.003626 0.008288 df H 11.835976 5.940696 8.166913 0.004318 0.006416 0.004115 df H 14.957190 5.273354 7.216857 -0.012409 -0.011485 -0.005207 df H 12.891900 6.605195 4.947455 0.007142 0.014629 0.000521 df H 5.552996 15.364275 21.300142 0.015855 0.004658 -0.000626 df H 4.699020 14.586028 18.046767 0.007212 0.003073 -0.003742 df H 4.704533 17.739164 19.129793 -0.014755 -0.010465 0.005612 df H 14.607013 4.930815 18.568095 -0.007313 -0.007172 0.006310 df H 11.385759 5.547641 18.945726 0.001159 0.010142 -0.012808 df H 13.574541 6.988191 21.105076 -0.002932 -0.000051 -0.001438 df H 4.319220 24.408798 20.609439 -0.002951 0.001266 0.001906 df H 2.789765 23.266785 17.771045 0.005090 -0.002335 -0.004203 df H 4.157966 26.358981 17.802316 0.005704 -0.003028 -0.004724 df H 3.010840 22.859538 8.386090 0.006457 -0.000742 0.004530 df H 4.408596 24.238396 5.586008 -0.002908 0.000740 -0.002016 df H 3.923226 26.117925 8.403638 0.004702 -0.001112 0.004097 df H 13.326098 19.372167 1.515674 -0.002040 -0.003239 0.013426 df H 16.626764 19.712944 2.014441 -0.004548 0.003335 -0.010129 df H 14.664628 22.456896 2.094029 -0.002369 -0.003349 0.008812 df H 16.327026 21.527869 24.202966 -0.004945 0.003812 -0.013917 df H 14.810519 18.530345 23.731255 -0.000824 0.007052 -0.011310 df H 13.141337 21.054548 25.344358 0.002211 -0.001422 0.002403 df H 11.115576 29.337056 21.165021 0.000774 0.002344 -0.001617 df H 8.851291 29.497960 18.616208 -0.003099 0.010321 0.007079 df H 10.994282 31.975207 19.028709 0.008702 -0.006165 -0.013413 df H 22.212742 33.292275 18.291721 -0.001795 -0.008025 -0.004489 df H 24.936383 31.683824 19.346707 -0.001590 0.018066 0.006087 df H 22.454958 32.099354 21.525516 -0.003706 -0.015723 -0.000622 df H 22.247987 33.802523 7.416134 -0.006226 -0.008520 0.013291 df H 23.008698 31.243700 5.317428 -0.001027 0.002479 0.000768 df H 25.075376 32.162794 7.871403 -0.000816 0.010458 -0.007373 df H 9.139921 29.134423 7.185205 -0.004570 0.017118 -0.005664 df H 11.354414 30.313658 4.988428 0.008846 -0.013625 0.000680 df H 11.237356 31.511738 8.222425 0.004107 -0.007333 0.003814 df H 23.694831 21.073230 1.024808 -0.034409 -0.017650 -0.004714 df H 20.904706 22.552182 1.528839 0.012348 0.004795 -0.004954 df H 22.389598 20.400138 3.876061 0.023645 0.036823 0.026980 df H 30.930073 28.817624 5.867180 0.002315 0.001977 -0.001762 df H 32.769581 28.212559 8.688623 -0.003652 -0.003713 0.004446 df H 30.473238 30.688937 8.695198 -0.003503 -0.004863 0.004199 df H 30.757925 30.549306 18.050626 -0.003975 -0.003059 -0.004382 df H 32.709135 27.795930 18.079900 -0.005683 -0.002358 -0.004706 df H 30.931054 28.632463 20.880602 0.002419 0.001610 0.001951 df H 20.822729 20.342188 24.454313 0.002810 0.004478 0.009817 df H 21.754092 23.601470 24.362020 0.004493 -0.002358 -0.009464 df H 24.048154 21.161578 24.936191 0.003725 -0.001673 -0.014136 df H 33.087426 22.233969 18.792359 0.009504 -0.003138 0.006543 df H 34.137668 19.125636 19.179850 -0.009523 -0.003801 -0.013109 df H 31.781711 20.332962 21.307130 0.001717 -0.001684 -0.001640 df H 28.189053 7.850795 17.761145 -0.001862 0.002982 -0.000089 df H 26.338985 8.224120 20.606195 -0.004779 0.010372 -0.001319 df H 29.716482 8.895618 20.650534 0.000837 0.003187 -0.000585 df H 28.287666 7.286458 8.745532 -0.000449 0.007730 0.008194 df H 29.921595 8.819980 6.146555 0.000669 0.002213 0.000068 df H 26.498056 8.575033 6.147398 0.000266 0.000624 0.002453 df H 32.746933 22.316333 7.394193 0.016421 -0.004946 -0.005367 df H 32.661864 19.853528 5.149803 -0.016136 -0.000681 0.000207 df H 33.725501 19.285142 8.385269 -0.008125 0.000406 0.003854 df H 21.415358 13.693829 1.579291 0.004396 0.000355 0.013720 df H 19.588724 16.459975 1.961616 -0.000893 -0.006525 -0.012055 df H 18.051106 13.452702 2.101665 0.003773 -0.000598 0.009601 df H 20.062416 3.320752 6.286266 0.000677 0.005361 0.000433 df H 21.555041 1.961882 9.030626 0.002337 -0.004811 -0.003561 df H 23.329501 3.799381 6.804605 -0.004235 0.004956 0.001268 df H 22.737686 3.626462 20.028987 -0.002588 0.004511 -0.000618 df H 21.614951 1.922797 17.306924 -0.000228 -0.004850 0.003410 df H 19.454015 3.176164 19.605722 0.002191 0.006711 -0.001249 df H 21.144699 15.630554 23.759943 -0.005836 -0.003139 -0.009178 df H 19.826249 12.888517 25.358756 -0.000788 0.002287 0.002115 df H 17.798912 15.362496 24.203869 -0.000480 -0.006182 -0.013114 df binding energy -19.5926366Ha -533.14300eV -12294.811kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.6892392Ha Electrostatic = 0.6488506Ha Exchange-correlation = 8.5291899Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3873602Ha ===================== Total DFT-D energy = -18977.7750467Ha Total Energy Binding E Time Iter Ef -18977.775047Ha -19.5926366Ha 1.2m 20 Df binding energy extrapolated to T=0K -19.5926366 Ha -533.14300 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 1 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.613691 10.601567 9.380760 2 S 7.351520 11.456353 11.040122 3 Au 8.620769 10.453158 4.624733 4 S 7.238799 10.603464 2.962663 5 Au 9.521926 12.939542 7.013901 6 Au 11.592266 13.981486 8.473330 7 Au 7.236106 13.272173 5.547080 8 Au 7.696898 8.121290 6.973780 9 Au 5.731480 9.385434 8.397174 10 Au 8.572162 5.960437 5.537522 11 Au 12.325377 11.900515 7.033691 12 Au 14.340587 10.815852 8.310556 13 Au 11.678313 14.108935 5.773041 14 Au 14.237559 10.784982 5.608391 15 Au 7.185481 11.056119 6.976418 16 S 4.727079 8.214657 10.009189 17 S 15.561767 10.009494 3.990913 18 Au 12.786263 8.947721 7.024174 19 Au 11.166180 10.854813 9.389480 20 S 12.424554 11.464355 11.039731 21 Au 11.130512 11.087584 4.622575 22 S 11.974388 12.514189 2.827057 23 Au 12.648051 6.625033 8.473141 24 S 11.121863 16.101241 4.973384 25 S 11.054897 15.429987 10.079747 26 Au 10.487895 7.038969 6.996713 27 S 14.299617 6.380758 10.052616 28 Au 12.759348 6.512741 5.747399 29 S 14.859983 6.070757 4.924047 30 S 16.179096 9.871637 9.097752 31 Au 8.512503 5.824740 8.240378 32 S 6.753137 4.713437 9.000078 33 S 7.251534 5.220683 3.904129 34 S 7.289734 14.814428 3.934610 35 Au 10.120184 8.501191 9.390264 36 S 10.025268 6.971613 11.049710 37 Au 10.355461 8.575182 4.634352 38 S 10.893179 7.266340 2.983829 39 Au 7.113012 13.356100 8.248591 40 Au 5.600823 9.361473 5.694907 41 S 4.183913 7.781386 4.815293 42 S 7.015786 15.421830 9.048741 43 Au 5.631892 6.385931 9.610076 44 Au 5.651820 6.480740 4.263196 45 Au 9.021757 15.558195 9.671889 46 Au 9.177228 15.585704 4.343059 47 Au 15.299159 8.062817 9.677840 48 Au 15.268955 7.990193 4.352003 49 Au 10.851791 5.276824 3.707794 50 S 10.995789 3.450828 4.863234 51 Au 11.028989 3.684987 6.984365 52 Au 10.699698 5.204019 10.258487 53 S 11.141950 3.444728 9.097306 54 Au 13.734926 13.057366 3.776506 55 S 15.187864 14.116920 4.890590 56 Au 14.977043 14.060630 7.066767 57 Au 13.723294 12.980185 10.343327 58 S 15.040625 14.228903 9.247803 59 Au 5.544675 11.653450 3.673348 60 S 3.886181 12.407286 4.765162 61 Au 4.001628 12.261853 6.944530 62 Au 5.490247 11.739700 10.237019 63 S 3.774512 12.245609 9.117340 64 Au 10.002926 10.003662 7.005077 65 C 2.928357 8.457480 3.751977 66 C 7.082232 3.485334 3.682496 67 C 2.992986 8.421340 10.217088 68 C 7.020095 3.383290 10.133481 69 C 2.286923 12.928310 9.809007 70 C 2.313298 12.826048 4.053058 71 C 7.816386 10.818699 1.340100 72 C 7.691544 10.880506 12.647287 73 C 5.707935 15.834296 10.165726 74 C 12.107912 16.814551 10.332557 75 C 12.230548 16.894433 3.845082 76 C 5.854295 15.803406 3.697868 77 C 11.956074 11.610501 1.341643 78 C 16.370504 15.250467 4.201916 79 C 16.384818 15.152013 9.952595 80 C 11.808704 11.464694 12.662737 81 C 17.183616 10.765135 10.244524 82 C 14.802862 4.710690 10.334422 83 C 14.923699 4.643587 3.865361 84 C 17.148276 10.738690 3.787269 85 C 10.464207 7.669202 1.350029 86 C 11.378546 1.900044 4.100285 87 C 11.238499 1.846866 9.848046 88 C 10.348199 7.583175 12.648094 89 H 2.507390 7.669432 3.114781 90 H 3.278856 9.312652 3.164781 91 H 2.211249 8.784516 4.515350 92 H 6.263329 3.143681 4.321744 93 H 7.915004 2.790539 3.818996 94 H 6.822100 3.495319 2.618080 95 H 2.938519 8.130424 11.271550 96 H 2.486614 7.718593 9.549938 97 H 2.489532 9.387161 10.123051 98 H 7.729698 2.609275 9.825813 99 H 6.025084 2.935685 10.025647 100 H 7.183338 3.697992 11.168325 101 H 2.285633 12.916579 10.906045 102 H 1.476280 12.312253 9.404032 103 H 2.200301 13.948572 9.420580 104 H 1.593268 12.096747 4.437728 105 H 2.332929 12.826407 2.955988 106 H 2.076082 13.821011 4.447014 107 H 7.051868 10.251309 0.802060 108 H 8.798505 10.431641 1.065996 109 H 7.760187 11.883678 1.108113 110 H 8.639890 11.392058 12.807658 111 H 7.837389 9.805836 12.558039 112 H 6.954096 11.141587 13.411657 113 H 5.882109 15.524501 11.200047 114 H 4.683901 15.609648 9.851273 115 H 5.817923 16.920551 10.069559 116 H 11.754477 17.617513 9.679562 117 H 13.195766 16.766358 10.237836 118 H 11.882652 16.986247 11.390812 119 H 11.773128 17.887525 3.924449 120 H 12.175678 16.533454 2.813862 121 H 13.269318 17.019818 4.165367 122 H 4.836638 15.417273 3.802247 123 H 6.008497 16.041297 2.639763 124 H 5.946552 16.675294 4.351120 125 H 12.538764 11.151473 0.542305 126 H 11.062294 11.934101 0.809027 127 H 11.848065 10.795288 2.051123 128 H 16.367490 15.249630 3.104778 129 H 17.340915 14.929443 4.597821 130 H 16.125743 16.239886 4.601300 131 H 16.276393 16.165997 9.551980 132 H 17.308929 14.708973 9.567471 133 H 16.368009 15.151647 11.049539 134 H 11.018914 10.764622 12.940665 135 H 11.511770 12.489360 12.891826 136 H 12.725735 11.198225 13.195664 137 H 17.509112 11.765710 9.944488 138 H 18.064876 10.120850 10.149539 139 H 16.818157 10.759740 11.275248 140 H 14.917004 4.154462 9.398793 141 H 13.937991 4.352017 10.904329 142 H 15.725285 4.707358 10.927792 143 H 14.969188 3.855827 4.627936 144 H 15.833826 4.667332 3.252617 145 H 14.022167 4.537712 3.253063 146 H 17.328931 11.809295 3.912839 147 H 17.283914 10.506035 2.725159 148 H 17.846767 10.205257 4.437293 149 H 11.332519 7.246462 0.835725 150 H 10.365907 8.710244 1.038042 151 H 9.552234 7.118863 1.112153 152 H 10.616573 1.757266 3.326549 153 H 11.406436 1.038183 4.778802 154 H 12.345440 2.010546 3.600842 155 H 12.032265 1.919041 10.598883 156 H 11.438139 1.017500 9.158430 157 H 10.294621 1.680753 10.374901 158 H 11.189293 8.271333 12.573220 159 H 10.491599 6.820310 13.419276 160 H 9.418779 8.129483 12.808136 ---------------------------------------------------------------------- Energy is -19.592636634 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.544 4.544 Dihedral: 7 39 9 40 -5.496 -5.496 Dihedral: 40 9 31 10 5.258 5.258 Dihedral: 10 31 23 28 -5.341 -5.341 Dihedral: 28 23 12 14 4.829 4.829 Dihedral: 14 12 6 13 -5.227 -5.227 Using Penalty Function Algorithm Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952479 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian opt== Cycle Total Energy Energy change Max Gradient Max Displacement opt== tolerance:....... 0.0000100 0.001058 0.009449 opt== 1 -18977.7750467 0.0000000 0.101098 0.084471 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18977.552806Ha -19.3703960Ha 1.52E-02 1.3m 1 Ef -18977.550520Ha -19.3681096Ha 1.19E-02 1.3m 2 Ef -18977.557835Ha -19.3754253Ha 3.33E-03 1.4m 3 Ef -18977.556986Ha -19.3745764Ha 9.68E-04 1.4m 4 Ef -18977.556812Ha -19.3744020Ha 3.74E-04 1.5m 5 Ef -18977.556822Ha -19.3744124Ha 2.02E-04 1.5m 6 Ef -18977.556841Ha -19.3744311Ha 9.50E-05 1.6m 7 Ef -18977.556850Ha -19.3744400Ha 5.40E-05 1.6m 8 Ef -18977.556859Ha -19.3744486Ha 2.28E-05 1.7m 9 Ef -18977.556861Ha -19.3744508Ha 1.24E-05 1.7m 10 Ef -18977.556863Ha -19.3744530Ha 7.54E-06 1.8m 11 Ef -18977.556864Ha -19.3744545Ha 3.58E-06 1.8m 12 Ef -18977.556865Ha -19.3744551Ha 2.04E-06 1.9m 13 Ef -18977.556866Ha -19.3744555Ha 1.09E-06 1.9m 14 Ef -18977.556866Ha -19.3744557Ha 6.44E-07 2.0m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.14808Ha -4.029eV Energy of Lowest Unoccupied Molecular Orbital: -0.11110Ha -3.023eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.250115 20.041656 17.716111 0.024152 -0.004318 0.014546 df S 13.959096 21.673078 20.890286 -0.046572 -0.036018 -0.018113 df Au 16.280175 19.767156 8.766352 0.008767 -0.015806 -0.028293 df S 13.693864 19.988984 5.574620 -0.007958 0.052147 0.022438 df Au 17.996704 24.439370 13.254099 -0.003162 0.014504 0.000266 df Au 21.911454 26.415721 16.009010 -0.005753 0.005219 0.003641 df Au 13.671542 25.074763 10.486113 0.003180 0.005558 -0.003689 df Au 14.554775 15.354897 13.178063 -0.010739 -0.009037 0.000619 df Au 10.832384 17.742835 15.863988 -0.000947 -0.006838 0.004874 df Au 16.206834 11.264564 10.469140 -0.007885 -0.000694 -0.004978 df Au 23.281076 22.481178 13.291562 0.012251 0.008912 0.000534 df Au 27.088174 20.451047 15.707828 0.011501 -0.012896 -0.005941 df Au 22.076476 26.649532 10.906126 -0.008363 0.011981 0.006079 df Au 26.899935 20.386513 10.601200 0.005233 -0.006125 -0.003271 df Au 13.587924 20.888293 13.182022 -0.010216 0.006066 0.001861 df S 8.919345 15.594055 18.953801 0.003748 -0.058987 -0.041715 df S 29.397509 18.994473 7.503146 0.015106 -0.067329 0.041903 df Au 24.151297 16.912203 13.273802 0.012698 -0.003503 -0.000120 df Au 21.109449 20.524992 17.716563 -0.005776 -0.012461 0.028910 df S 23.480112 21.613397 20.885020 -0.008801 0.052389 -0.021970 df Au 21.060310 20.976581 8.732245 -0.025801 -0.023747 0.003811 df S 22.572768 23.677285 5.329691 0.048985 -0.034771 0.013466 df Au 23.900329 12.516253 16.016174 0.001806 0.003282 -0.002769 df S 21.069659 30.457555 9.428625 -0.045472 -0.029904 -0.033183 df S 20.959466 29.132894 19.086121 -0.052735 0.027674 -0.040673 df Au 19.820474 13.311818 13.222685 -0.002733 -0.011602 -0.000829 df S 26.947440 11.973414 19.036675 0.055329 0.031692 -0.035757 df Au 24.109317 12.303021 10.856394 0.003217 0.004562 0.005439 df S 28.075097 11.390135 9.345571 -0.000817 0.057422 -0.040931 df S 30.619311 18.708055 17.160865 -0.045540 -0.051818 0.037025 df Au 16.102065 11.011647 15.574592 -0.016117 -0.004018 -0.005360 df S 12.780854 8.848086 16.976800 -0.013833 0.052746 0.033440 df S 13.778661 9.832861 7.339619 -0.068053 0.021919 0.041040 df S 13.718698 27.949981 7.396587 0.041572 0.042904 0.040583 df Au 19.128613 16.037886 17.734563 -0.004489 0.022902 0.013769 df S 18.894337 13.218937 20.907332 0.050674 -0.019288 -0.016260 df Au 19.572344 16.195650 8.782104 -0.002914 0.007174 -0.026341 df S 20.618661 13.769212 5.618660 -0.039776 -0.031439 0.018313 df Au 13.437092 25.223828 15.590692 0.005155 0.015832 -0.005994 df Au 10.581897 17.695617 10.755598 0.001697 -0.006116 0.007633 df S 7.834987 14.753826 9.139079 0.051222 -0.028202 -0.040042 df S 13.197778 29.155277 17.068530 0.052995 -0.013985 0.033915 df Au 10.632928 12.047445 18.167641 0.012316 0.013623 -0.007658 df Au 10.677872 12.227064 8.037028 0.009705 0.011856 0.015373 df Au 17.034327 29.420792 18.285155 0.005875 -0.018627 -0.008603 df Au 17.350409 29.474355 8.200400 -0.000087 -0.017903 0.007930 df Au 28.958728 15.273893 18.287353 -0.025401 0.000594 -0.006434 df Au 28.872351 15.104704 8.205447 -0.015632 0.002073 0.015001 df Au 20.505669 9.948748 6.997599 0.000379 0.013257 0.014946 df S 20.768003 6.493680 9.169737 0.015112 0.028275 0.017731 df Au 20.842210 6.961280 13.196752 -0.000644 0.003655 0.001621 df Au 20.240337 9.791211 19.383659 -0.012265 0.018915 -0.011640 df S 21.076466 6.481773 17.208589 -0.026285 0.030300 -0.011416 df Au 25.978295 24.675944 7.130139 -0.014892 0.000340 0.011849 df S 28.739534 26.689511 9.246433 -0.037666 -0.007012 -0.002908 df Au 28.309292 26.574941 13.354815 -0.008113 -0.005111 -0.001672 df Au 25.938336 24.538689 19.562945 -0.003503 -0.006168 -0.019075 df S 28.439509 26.922122 17.478776 -0.010221 -0.032701 -0.005215 df Au 10.469584 22.028647 6.926296 0.005242 -0.003566 0.017906 df S 7.319075 23.472877 9.001333 0.018923 -0.028408 0.005269 df Au 7.555473 23.173632 13.122311 0.007942 -0.002589 0.001626 df Au 10.338598 22.185855 19.351403 0.017214 0.001918 -0.016252 df S 7.088857 23.140830 17.227211 0.042377 0.004648 0.001893 df Au 18.903341 18.903864 13.238413 -0.000616 0.000285 -0.001206 df C 5.526644 15.986528 7.084888 0.012628 -0.008011 0.007402 df C 13.363425 6.569065 6.953828 0.012996 0.020749 0.006202 df C 5.634666 15.897294 19.313227 0.022636 0.009350 -0.006567 df C 13.250833 6.381061 19.163598 0.010080 0.016241 -0.013223 df C 4.311909 24.439560 18.531366 0.014334 -0.009142 0.001437 df C 4.358510 24.237435 7.663004 0.015820 -0.001630 -0.000879 df C 14.766540 20.456849 2.507354 0.000502 -0.009060 0.025631 df C 14.544784 20.546744 23.910449 -0.011729 0.013524 -0.015538 df C 10.783310 29.941912 19.224697 0.008936 -0.016935 -0.013285 df C 22.876260 31.802133 19.531399 -0.002981 -0.024355 -0.006710 df C 23.109126 31.945357 7.251296 -0.003347 -0.018903 0.013594 df C 11.058628 29.890483 6.982204 0.010127 -0.021879 0.006540 df C 22.576914 21.905038 2.520549 0.019976 0.034483 0.008688 df C 30.943307 28.828748 7.944549 -0.010788 -0.011751 -0.001197 df C 30.975147 28.637780 18.803446 -0.014531 -0.007367 0.001022 df C 22.317064 21.679111 23.953924 0.001440 -0.009273 -0.025342 df C 32.489754 20.337478 19.373584 -0.019187 -0.000683 -0.013951 df C 27.978057 8.892730 19.527931 -0.003892 0.020424 -0.000979 df C 28.201373 8.766884 7.298708 0.000808 0.014215 0.007370 df C 32.430263 20.284520 7.151452 -0.024317 0.001226 0.006252 df C 19.767255 14.479976 2.525195 0.006346 0.006827 0.025858 df C 21.510302 3.582861 7.733291 -0.007724 0.011951 0.014641 df C 21.232707 3.479629 18.624917 0.003324 0.014740 -0.014715 df C 19.561624 14.344889 23.913505 -0.004908 -0.016472 -0.016359 df H 4.736832 14.494378 5.885915 0.001913 -0.000716 0.000690 df H 6.196478 17.598679 5.978523 -0.000338 -0.001035 0.003114 df H 4.172827 16.603356 8.525850 0.009692 -0.005108 0.009709 df H 11.832370 5.935332 8.163479 0.007820 0.007100 0.000817 df H 14.967561 5.282947 7.221214 -0.008427 -0.010840 -0.004014 df H 12.885935 6.592968 4.947024 0.008331 0.015475 0.002881 df H 5.539747 15.360385 21.300665 0.016916 0.005786 -0.003192 df H 4.692994 14.583460 18.049894 0.008600 0.006174 -0.000494 df H 4.716862 17.747909 19.125103 -0.013495 -0.006598 0.004607 df H 14.613125 4.936810 18.562828 -0.004995 -0.006985 0.003862 df H 11.384792 5.539168 18.956433 0.005129 0.012328 -0.012968 df H 13.576991 6.988236 21.106282 -0.002769 -0.000842 -0.003010 df H 4.321684 24.407741 20.607842 -0.002441 0.000883 0.003095 df H 2.785511 23.268736 17.774554 0.007037 -0.002730 -0.004058 df H 4.153199 26.361511 17.806259 0.006563 -0.005945 -0.003744 df H 3.005445 22.860154 8.382301 0.008548 0.000793 0.003635 df H 4.411026 24.237773 5.587688 -0.002190 0.000675 -0.002798 df H 3.919297 26.118850 8.400211 0.006204 -0.002002 0.003919 df H 13.327804 19.374869 1.504455 -0.000941 -0.002944 0.015284 df H 16.630566 19.710152 2.022904 -0.002847 0.002099 -0.008525 df H 14.666608 22.459690 2.086664 -0.001917 -0.007619 0.009369 df H 16.331156 21.524688 24.214593 -0.005542 0.005370 -0.016034 df H 14.811206 18.524457 23.740705 -0.001262 0.010153 -0.011042 df H 13.139488 21.055740 25.342348 0.001353 -0.000898 0.002974 df H 11.114927 29.335100 21.166368 0.000097 0.002662 -0.003132 df H 8.853878 29.489337 18.610288 -0.004206 0.008167 0.004579 df H 10.987009 31.980360 19.039910 0.008604 -0.010644 -0.013585 df H 22.214239 33.298982 18.295466 0.000366 -0.011029 -0.001014 df H 24.937710 31.668732 19.341616 0.001281 0.014841 0.004887 df H 22.458052 32.112496 21.526030 -0.003288 -0.017139 -0.003201 df H 22.253188 33.809640 7.405023 -0.004647 -0.012795 0.013552 df H 23.009555 31.241626 5.316782 -0.000463 0.002985 0.002575 df H 25.076057 32.154054 7.877559 0.001162 0.008911 -0.004829 df H 9.143739 29.120116 7.189933 -0.006036 0.013498 -0.004574 df H 11.347022 30.325039 4.987855 0.008903 -0.015085 0.003234 df H 11.233922 31.517862 8.219232 0.002939 -0.010552 0.000685 df H 23.723583 21.087973 1.028747 -0.034083 -0.017238 -0.002528 df H 20.894389 22.548171 1.532977 0.012956 0.006544 -0.002044 df H 22.369841 20.369367 3.853518 0.022759 0.036971 0.024582 df H 30.928139 28.815971 5.868649 0.001992 0.001583 -0.002684 df H 32.772632 28.215662 8.684906 -0.005744 -0.004535 0.004158 df H 30.476164 30.693000 8.691686 -0.003561 -0.007087 0.003520 df H 30.761244 30.551866 18.054284 -0.005171 -0.004545 -0.004101 df H 32.713882 27.797904 18.083831 -0.008288 -0.001743 -0.003795 df H 30.929031 28.631122 20.878969 0.001769 0.001311 0.002874 df H 20.820380 20.338451 24.446110 0.001214 0.002324 0.008379 df H 21.750337 23.603446 24.369925 0.005353 -0.006450 -0.009994 df H 24.045039 21.162981 24.948003 0.002050 -0.001785 -0.016163 df H 33.079484 22.236595 18.786892 0.008114 -0.001512 0.004106 df H 34.145624 19.128816 19.190805 -0.013006 -0.001852 -0.013409 df H 31.780276 20.334374 21.308501 0.002436 -0.001315 -0.003115 df H 28.190609 7.848307 17.761225 -0.002546 0.004446 0.001035 df H 26.342979 8.215458 20.607302 -0.006371 0.014305 -0.001644 df H 29.715783 8.892960 20.651028 -0.000193 0.002763 -0.001047 df H 28.288043 7.279998 8.738691 -0.000535 0.010616 0.009610 df H 29.921037 8.818129 6.146503 -0.000149 0.002005 0.000585 df H 26.497836 8.574510 6.145353 0.000898 0.000848 0.003155 df H 32.733212 22.320465 7.398678 0.013992 -0.002050 -0.004252 df H 32.675348 19.854096 5.149631 -0.017444 -0.000093 0.002702 df H 33.732291 19.284802 8.382050 -0.010170 0.003036 0.000729 df H 21.411686 13.693529 1.567829 0.002890 0.001650 0.015803 df H 19.589472 16.465422 1.971690 -0.000692 -0.003514 -0.010510 df H 18.047955 13.453197 2.093644 0.007375 0.001888 0.010176 df H 20.061853 3.316269 6.285911 0.000875 0.006383 0.002257 df H 21.553091 1.965900 9.033609 0.001922 -0.004689 -0.002236 df H 23.333042 3.795238 6.803552 -0.006894 0.005132 0.003161 df H 22.739850 3.622696 20.029510 -0.002966 0.005550 -0.002267 df H 21.615143 1.926852 17.304082 -0.000021 -0.004245 0.002223 df H 19.452185 3.170559 19.606772 0.004671 0.007699 -0.003211 df H 21.149574 15.633182 23.767614 -0.007943 -0.005000 -0.009181 df H 19.826906 12.886612 25.356992 -0.000853 0.001680 0.002324 df H 17.799312 15.367666 24.214828 -0.001443 -0.007379 -0.015284 df binding energy -19.7610367Ha -537.72540eV -12400.485kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.3458385Ha Electrostatic = -0.8109794Ha Exchange-correlation = 8.4764399Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3865810Ha ===================== Total DFT-D energy = -18977.9434468Ha Total Energy Binding E Time Iter Ef -18977.943447Ha -19.7610367Ha 2.2m 16 Df binding energy extrapolated to T=0K -19.7610367 Ha -537.72540 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 2 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.599190 10.605588 9.374962 2 S 7.386836 11.468899 11.054663 3 Au 8.615098 10.460328 4.638954 4 S 7.246481 10.577715 2.949962 5 Au 9.523446 12.932758 7.013767 6 Au 11.595042 13.978598 8.471603 7 Au 7.234668 13.268993 5.549012 8 Au 7.702055 8.125462 6.973531 9 Au 5.732251 9.389104 8.394861 10 Au 8.576287 5.960951 5.540030 11 Au 12.319815 11.896527 7.033592 12 Au 14.334444 10.822228 8.312225 13 Au 11.682368 14.102325 5.771274 14 Au 14.234833 10.788078 5.609913 15 Au 7.190420 11.053609 6.975626 16 S 4.719914 8.252018 10.029920 17 S 15.556492 10.051442 3.970494 18 Au 12.780316 8.949553 7.024194 19 Au 11.170639 10.861358 9.375201 20 S 12.425140 11.437317 11.051877 21 Au 11.144636 11.100329 4.620905 22 S 11.944994 12.529479 2.820351 23 Au 12.647510 6.623316 8.475394 24 S 11.149583 16.117444 4.989414 25 S 11.091272 15.416463 10.099940 26 Au 10.488543 7.044311 6.997144 27 S 14.259971 6.336058 10.073775 28 Au 12.758101 6.510479 5.744957 29 S 14.856702 6.027400 4.945463 30 S 16.203042 9.899876 9.081139 31 Au 8.520846 5.827112 8.241719 32 S 6.763337 4.682205 8.983735 33 S 7.291353 5.203326 3.883959 34 S 7.259623 14.790493 3.914105 35 Au 10.122426 8.486884 9.384727 36 S 9.998452 6.995160 11.063684 37 Au 10.357238 8.570369 4.647289 38 S 10.910926 7.286353 2.973267 39 Au 7.110603 13.347875 8.250239 40 Au 5.599699 9.364117 5.691617 41 S 4.146096 7.807389 4.836192 42 S 6.983963 15.428308 9.032277 43 Au 5.626703 6.375233 9.613902 44 Au 5.650487 6.470283 4.253012 45 Au 9.014178 15.568812 9.676087 46 Au 9.181441 15.597157 4.339465 47 Au 15.324299 8.082596 9.677250 48 Au 15.278590 7.993065 4.342136 49 Au 10.851133 5.264651 3.702970 50 S 10.989954 3.436308 4.852416 51 Au 11.029223 3.683751 6.983421 52 Au 10.710725 5.181286 10.257390 53 S 11.153186 3.430006 9.106393 54 Au 13.747121 13.057947 3.773107 55 S 15.208306 14.123481 4.893002 56 Au 14.980632 14.062853 7.067064 57 Au 13.725976 12.985315 10.352265 58 S 15.049540 14.246573 9.249370 59 Au 5.540265 11.657058 3.665238 60 S 3.873088 12.421312 4.763300 61 Au 3.998184 12.262958 6.944028 62 Au 5.470951 11.740249 10.240321 63 S 3.751262 12.245600 9.116248 64 Au 10.003217 10.003494 7.005466 65 C 2.924574 8.459706 3.749161 66 C 7.071620 3.476200 3.679807 67 C 2.981737 8.412485 10.220119 68 C 7.012039 3.376712 10.140940 69 C 2.281764 12.932858 9.806377 70 C 2.306424 12.825898 4.055087 71 C 7.814116 10.825298 1.326835 72 C 7.696768 10.872869 12.652864 73 C 5.706282 15.844577 10.173272 74 C 12.105595 16.828964 10.335571 75 C 12.228823 16.904755 3.837221 76 C 5.851974 15.817362 3.694823 77 C 11.947188 11.591647 1.333817 78 C 16.374493 15.255516 4.204074 79 C 16.391342 15.154461 9.950355 80 C 11.809682 11.472091 12.675871 81 C 17.192838 10.762130 10.252059 82 C 14.805350 4.705830 10.333736 83 C 14.923524 4.639235 3.862310 84 C 17.161356 10.734106 3.784386 85 C 10.460381 7.662473 1.336276 86 C 11.382762 1.895968 4.092281 87 C 11.235865 1.841340 9.855882 88 C 10.351566 7.590988 12.654482 89 H 2.506623 7.670095 3.114692 90 H 3.279035 9.312820 3.163698 91 H 2.208165 8.786117 4.511685 92 H 6.261420 3.140842 4.319927 93 H 7.920492 2.795615 3.821302 94 H 6.818943 3.488848 2.617852 95 H 2.931508 8.128366 11.271827 96 H 2.483425 7.717235 9.551592 97 H 2.496056 9.391789 10.120569 98 H 7.732933 2.612447 9.823025 99 H 6.024572 2.931201 10.031313 100 H 7.184634 3.698015 11.168963 101 H 2.286937 12.916020 10.905200 102 H 1.474029 12.313285 9.405889 103 H 2.197778 13.949911 9.422666 104 H 1.590413 12.097073 4.435723 105 H 2.334214 12.826077 2.956877 106 H 2.074003 13.821500 4.445200 107 H 7.052770 10.252739 0.796123 108 H 8.800516 10.430163 1.070474 109 H 7.761235 11.885156 1.104215 110 H 8.642076 11.390374 12.813811 111 H 7.837753 9.802720 12.563040 112 H 6.953118 11.142218 13.410593 113 H 5.881766 15.523466 11.200759 114 H 4.685271 15.605085 9.848140 115 H 5.814075 16.923278 10.075486 116 H 11.755269 17.621063 9.681544 117 H 13.196468 16.758371 10.235143 118 H 11.884290 16.993201 11.391085 119 H 11.775880 17.891291 3.918569 120 H 12.176132 16.532356 2.813520 121 H 13.269678 17.015193 4.168625 122 H 4.838658 15.409702 3.804749 123 H 6.004586 16.047319 2.639459 124 H 5.944736 16.678535 4.349430 125 H 12.553979 11.159275 0.544389 126 H 11.056835 11.931978 0.811216 127 H 11.837610 10.779005 2.039194 128 H 16.366466 15.248755 3.105556 129 H 17.342530 14.931085 4.595854 130 H 16.127292 16.242036 4.599442 131 H 16.278149 16.167351 9.553915 132 H 17.311441 14.710017 9.569551 133 H 16.366938 15.150938 11.048675 134 H 11.017671 10.762645 12.936324 135 H 11.509783 12.490405 12.896009 136 H 12.724087 11.198967 13.201914 137 H 17.504909 11.767099 9.941595 138 H 18.069086 10.122533 10.155337 139 H 16.817398 10.760487 11.275973 140 H 14.917828 4.153145 9.398835 141 H 13.940104 4.347433 10.904915 142 H 15.724915 4.705952 10.928054 143 H 14.969388 3.852409 4.624316 144 H 15.833531 4.666353 3.252590 145 H 14.022051 4.537435 3.251981 146 H 17.321670 11.811481 3.915212 147 H 17.291049 10.506335 2.725068 148 H 17.850360 10.205078 4.435590 149 H 11.330576 7.246303 0.829660 150 H 10.366302 8.713126 1.043373 151 H 9.550566 7.119125 1.107909 152 H 10.616275 1.754894 3.326361 153 H 11.405405 1.040309 4.780380 154 H 12.347314 2.008354 3.600285 155 H 12.033410 1.917048 10.599160 156 H 11.438241 1.019646 9.156926 157 H 10.293653 1.677787 10.375457 158 H 11.191873 8.272724 12.577279 159 H 10.491947 6.819301 13.418342 160 H 9.418990 8.132219 12.813935 ---------------------------------------------------------------------- Energy is -19.761036742 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.360 4.544 Dihedral: 7 39 9 40 -5.510 -5.496 Dihedral: 40 9 31 10 5.209 5.258 Dihedral: 10 31 23 28 -5.324 -5.341 Dihedral: 28 23 12 14 4.722 4.829 Dihedral: 14 12 6 13 -5.187 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 2 -18977.9434468 -0.1684001 0.068053 0.105938 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18977.723470Ha -19.5410600Ha 1.52E-02 2.3m 1 Ef -18977.727655Ha -19.5452445Ha 1.20E-02 2.3m 2 Ef -18977.735205Ha -19.5527952Ha 3.52E-03 2.4m 3 Ef -18977.734403Ha -19.5519925Ha 9.92E-04 2.4m 4 Ef -18977.734220Ha -19.5518095Ha 4.31E-04 2.5m 5 Ef -18977.734196Ha -19.5517859Ha 2.36E-04 2.5m 6 Ef -18977.734210Ha -19.5517996Ha 1.03E-04 2.6m 7 Ef -18977.734217Ha -19.5518072Ha 5.57E-05 2.6m 8 Ef -18977.734221Ha -19.5518105Ha 2.70E-05 2.7m 9 Ef -18977.734224Ha -19.5518140Ha 1.60E-05 2.7m 10 Ef -18977.734226Ha -19.5518163Ha 7.63E-06 2.8m 11 Ef -18977.734228Ha -19.5518180Ha 4.11E-06 2.8m 12 Ef -18977.734229Ha -19.5518189Ha 2.50E-06 2.9m 13 Ef -18977.734230Ha -19.5518195Ha 1.22E-06 2.9m 14 Ef -18977.734230Ha -19.5518198Ha 5.86E-07 3.0m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.14969Ha -4.073eV Energy of Lowest Unoccupied Molecular Orbital: -0.11124Ha -3.027eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.212468 20.048579 17.693828 0.015611 0.000355 0.014105 df S 14.032671 21.728016 20.919007 -0.023677 -0.038963 -0.011621 df Au 16.266454 19.791482 8.810085 0.004789 -0.014992 -0.020256 df S 13.706654 19.908436 5.539747 0.000584 0.044257 0.015342 df Au 18.001583 24.417019 13.253686 -0.002647 0.013097 0.000247 df Au 21.920292 26.406801 16.003353 -0.004288 0.002643 0.002270 df Au 13.666679 25.065441 10.491845 0.002983 0.003085 -0.002241 df Au 14.571343 15.368816 13.177116 -0.009439 -0.008146 0.000659 df Au 10.833998 17.753600 15.856467 0.000751 -0.004134 0.003198 df Au 16.219205 11.265872 10.476853 -0.005220 0.000222 -0.003415 df Au 23.262219 22.467468 13.290757 0.011142 0.008268 0.001242 df Au 27.070901 20.470921 15.716814 0.008286 -0.010043 -0.008669 df Au 22.089421 26.631753 10.896936 -0.006936 0.008052 0.008299 df Au 26.891280 20.396028 10.606258 0.003218 -0.004221 -0.002040 df Au 13.603689 20.878988 13.179164 -0.008238 0.005919 0.001637 df S 8.912849 15.686263 19.018253 -0.003978 -0.034263 -0.035840 df S 29.374468 19.099622 7.438459 0.014967 -0.038146 0.036490 df Au 24.131726 16.917627 13.273983 0.011327 -0.002934 -0.000173 df Au 21.118585 20.544293 17.671909 -0.002486 -0.010776 0.021504 df S 23.493206 21.532327 20.919125 -0.014437 0.043125 -0.015959 df Au 21.100344 21.013392 8.726386 -0.017803 -0.017424 0.004135 df S 22.496414 23.730736 5.308881 0.032087 -0.030365 0.014644 df Au 23.897162 12.511411 16.020545 0.002121 0.002642 -0.000445 df S 21.140594 30.503934 9.479825 -0.024496 -0.022374 -0.027194 df S 21.042296 29.090171 19.148952 -0.027775 0.021385 -0.035218 df Au 19.824602 13.329687 13.223971 -0.003832 -0.009947 -0.000628 df S 26.860340 11.920598 19.092373 0.033523 0.000613 -0.031454 df Au 24.104817 12.295733 10.848055 0.003421 0.003888 0.005286 df S 28.075868 11.299443 9.408953 -0.007959 0.025238 -0.031697 df S 30.689845 18.788446 17.103899 -0.030399 -0.026485 0.030843 df Au 16.126847 11.017691 15.582688 -0.012152 -0.002219 -0.008018 df S 12.802669 8.765928 16.925178 -0.003266 0.032834 0.027539 df S 13.884599 9.798133 7.276248 -0.041933 0.006061 0.035171 df S 13.653211 27.883344 7.333839 0.019186 0.028980 0.035044 df Au 19.135550 16.002116 17.713465 -0.003728 0.013185 0.012757 df S 18.815830 13.250599 20.933241 0.042444 0.000829 -0.010413 df Au 19.576890 16.184399 8.822781 -0.001991 0.003977 -0.020154 df S 20.679844 13.818366 5.590175 -0.038024 -0.019568 0.013476 df Au 13.429117 25.199999 15.599751 0.004646 0.011499 -0.008403 df Au 10.579127 17.704850 10.743880 0.000694 -0.005769 0.007940 df S 7.754203 14.798992 9.201080 0.026900 -0.005662 -0.031826 df S 13.115173 29.176823 17.016180 0.030315 -0.013192 0.027908 df Au 10.614024 12.025878 18.179480 0.009389 0.006126 -0.004874 df Au 10.663342 12.208136 8.012944 0.006157 0.007282 0.010346 df Au 17.024630 29.449754 18.298432 0.001210 -0.012187 -0.005537 df Au 17.351098 29.502353 8.188189 0.002943 -0.010655 0.005116 df Au 28.999639 15.275651 18.296788 -0.015772 0.005897 -0.002826 df Au 28.896749 15.102018 8.181950 -0.009787 0.002663 0.009182 df Au 20.505020 9.927520 6.974858 -0.001438 0.001568 0.016447 df S 20.744877 6.449932 9.142081 0.018146 0.019524 0.011364 df Au 20.843194 6.955711 13.194235 -0.000683 0.004718 0.001736 df Au 20.259944 9.760215 19.400730 -0.004535 0.002493 -0.016315 df S 21.116832 6.435007 17.226687 -0.026167 0.018425 -0.005792 df Au 26.001939 24.675516 7.112160 -0.005339 -0.000521 0.013355 df S 28.797956 26.700751 9.251049 -0.026070 0.003888 0.000700 df Au 28.321768 26.582795 13.357322 -0.008040 -0.005166 -0.002776 df Au 25.943874 24.548496 19.592340 -0.001691 -0.000254 -0.016621 df S 28.455811 26.972835 17.486692 0.001783 -0.024294 -0.007111 df Au 10.461244 22.034399 6.898736 0.001092 0.001577 0.016031 df S 7.289347 23.516753 8.993294 0.005548 -0.024561 0.006728 df Au 7.543270 23.177608 13.119839 0.008086 -0.002639 0.002313 df Au 10.310574 22.183095 19.375876 0.004373 0.001605 -0.017200 df S 7.023094 23.133958 17.224266 0.024643 0.012420 -0.001873 df Au 18.904290 18.903420 13.240247 -0.000548 0.000099 -0.001173 df C 5.507465 15.998668 7.073570 0.012460 -0.007782 0.005483 df C 13.342792 6.537162 6.944305 0.004425 0.015369 0.005188 df C 5.599695 15.882291 19.323346 0.014931 0.001987 -0.005590 df C 13.234855 6.356171 19.184153 0.004385 0.014097 -0.008258 df C 4.290027 24.453687 18.528890 0.016389 -0.008481 -0.001649 df C 4.334200 24.239823 7.664573 0.015208 -0.002760 0.001566 df C 14.765494 20.471121 2.467684 -0.001688 -0.004103 0.018280 df C 14.562827 20.525733 23.934169 -0.009940 0.008201 -0.012192 df C 10.769876 29.968327 19.245344 0.010134 -0.010824 -0.008647 df C 22.880361 31.840071 19.541717 -0.005678 -0.013674 -0.005465 df C 23.113846 31.974682 7.230140 -0.006247 -0.013495 0.008529 df C 11.043342 29.924693 6.972122 0.009412 -0.011395 0.005351 df C 22.546189 21.851528 2.506656 0.016638 0.024084 0.002510 df C 30.959791 28.846796 7.946600 -0.011688 -0.011853 0.001363 df C 30.997505 28.649004 18.801630 -0.013659 -0.008155 -0.001700 df C 22.315067 21.693814 23.993147 0.002758 -0.003620 -0.018045 df C 32.519356 20.338090 19.395216 -0.016155 -0.005376 -0.009764 df C 27.984144 8.861883 19.529291 -0.000637 0.016930 -0.002469 df C 28.200155 8.745281 7.287406 0.000634 0.014072 0.005128 df C 32.467963 20.282093 7.141820 -0.015624 -0.003611 0.005028 df C 19.757359 14.468979 2.485127 0.003768 0.001362 0.017398 df C 21.522285 3.564642 7.710581 -0.006178 0.013058 0.011631 df C 21.227441 3.457098 18.647729 0.001606 0.015934 -0.011913 df C 19.569332 14.370293 23.938549 -0.001525 -0.012254 -0.012011 df H 4.733900 14.495521 5.884887 0.002210 0.000139 0.001386 df H 6.197002 17.600228 5.973775 -0.000635 -0.002298 0.004054 df H 4.158083 16.611121 8.511008 0.013403 -0.007190 0.010415 df H 11.820550 5.924453 8.162036 0.009155 0.006581 -0.001524 df H 14.980751 5.299651 7.227463 -0.005952 -0.007325 -0.002902 df H 12.873192 6.569218 4.942740 0.009164 0.016442 0.004852 df H 5.513799 15.351558 21.305426 0.017992 0.006432 -0.005205 df H 4.679852 14.574152 18.050849 0.008329 0.007552 0.001752 df H 4.737687 17.758286 19.117963 -0.009981 -0.004487 0.003537 df H 14.620943 4.947564 18.556753 -0.003935 -0.004255 0.001172 df H 11.377139 5.520344 18.976372 0.007579 0.014059 -0.013191 df H 13.581260 6.989488 21.110825 -0.002569 -0.001571 -0.003677 df H 4.325469 24.406365 20.603152 -0.001462 0.000292 0.002546 df H 2.774806 23.272914 17.780802 0.010108 -0.003244 -0.003941 df H 4.143159 26.370484 17.812072 0.007640 -0.008696 -0.002942 df H 2.992422 22.859022 8.376660 0.010450 0.002136 0.002837 df H 4.414435 24.236728 5.591943 -0.000893 0.000482 -0.002079 df H 3.909846 26.121874 8.394172 0.008405 -0.003346 0.003703 df H 13.329314 19.379407 1.481063 -0.000439 -0.003017 0.017333 df H 16.635042 19.706846 2.036107 -0.002524 0.001131 -0.005582 df H 14.669581 22.471148 2.072289 -0.001637 -0.010015 0.009014 df H 16.339644 21.516528 24.239123 -0.006854 0.006807 -0.018200 df H 14.813122 18.509033 23.757700 -0.001409 0.012005 -0.009924 df H 13.137359 21.057158 25.337809 0.000783 -0.000291 0.002386 df H 11.114739 29.331030 21.171091 -0.000536 0.002864 -0.003713 df H 8.860281 29.476655 18.603096 -0.002439 0.005797 0.001923 df H 10.973774 31.996467 19.060783 0.008822 -0.013674 -0.013761 df H 22.213804 33.315768 18.297223 0.001812 -0.011655 0.001432 df H 24.935910 31.645724 19.334024 0.001351 0.010649 0.003524 df H 22.463134 32.138771 21.530793 -0.003271 -0.018336 -0.005306 df H 22.260426 33.829060 7.384192 -0.003911 -0.015637 0.013785 df H 23.010299 31.237062 5.312922 0.000000 0.003368 0.003492 df H 25.074386 32.140258 7.885126 0.000412 0.006252 -0.002132 df H 9.152934 29.099145 7.197027 -0.004670 0.009778 -0.003472 df H 11.333335 30.348145 4.983028 0.009218 -0.016227 0.005271 df H 11.229334 31.533895 8.217989 0.001646 -0.011419 -0.001546 df H 23.776009 21.114498 1.032760 -0.029253 -0.018753 -0.004173 df H 20.874501 22.538205 1.536289 0.012675 0.009091 0.001325 df H 22.334791 20.312521 3.815576 0.021199 0.036365 0.020270 df H 30.925056 28.813510 5.872716 0.001311 0.000849 -0.002180 df H 32.781340 28.222585 8.678488 -0.008606 -0.005824 0.003898 df H 30.481637 30.703764 8.686226 -0.003773 -0.009343 0.002910 df H 30.769126 30.558770 18.060598 -0.006884 -0.006611 -0.003787 df H 32.726473 27.800623 18.089714 -0.010662 -0.001348 -0.002950 df H 30.926273 28.629093 20.874598 0.000608 0.000702 0.002179 df H 20.818421 20.334757 24.433140 0.001031 0.001039 0.005381 df H 21.742157 23.613128 24.385259 0.005703 -0.008772 -0.009596 df H 24.041790 21.165725 24.972735 0.001290 -0.002132 -0.018163 df H 33.066926 22.239018 18.780430 0.004920 -0.002104 0.001012 df H 34.165418 19.131780 19.211404 -0.015597 -0.000817 -0.013763 df H 31.776574 20.336422 21.313201 0.003237 -0.000921 -0.003759 df H 28.194485 7.841558 17.759703 -0.003142 0.005984 0.003600 df H 26.352682 8.193696 20.609816 -0.006112 0.018383 -0.002743 df H 29.716019 8.888689 20.652615 -0.001397 0.002593 -0.001474 df H 28.288860 7.263842 8.724001 -0.000602 0.014704 0.010382 df H 29.921217 8.815030 6.145638 -0.001008 0.001901 0.001267 df H 26.496492 8.573216 6.140547 0.002081 0.000954 0.004048 df H 32.711553 22.323785 7.405278 0.009936 -0.001554 -0.003185 df H 32.702092 19.854270 5.145620 -0.018723 0.000106 0.004797 df H 33.747808 19.280286 8.380742 -0.010164 0.004548 -0.001536 df H 21.407152 13.691062 1.543654 0.002152 0.002445 0.017817 df H 19.590546 16.470996 1.987943 -0.000096 -0.001921 -0.007373 df H 18.036825 13.450435 2.078033 0.009405 0.003253 0.009726 df H 20.060518 3.306511 6.282556 0.000699 0.007951 0.004480 df H 21.550110 1.973115 9.037133 0.001233 -0.002804 -0.001428 df H 23.343485 3.787354 6.798810 -0.008995 0.005589 0.004892 df H 22.744390 3.614226 20.032906 -0.003296 0.007238 -0.004415 df H 21.615187 1.933417 17.300601 -0.000066 -0.001699 0.001312 df H 19.445149 3.158782 19.611602 0.006618 0.008814 -0.005049 df H 21.161665 15.640766 23.781732 -0.009395 -0.006273 -0.008349 df H 19.828216 12.883998 25.353434 -0.001082 0.001110 0.001661 df H 17.801475 15.378948 24.238205 -0.001924 -0.009071 -0.017392 df binding energy -19.9375396Ha -542.52829eV -12511.245kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.9870408Ha Electrostatic = -2.2553165Ha Exchange-correlation = 8.3846151Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3857197Ha ===================== Total DFT-D energy = -18978.1199496Ha Total Energy Binding E Time Iter Ef -18978.119950Ha -19.9375396Ha 3.2m 16 Df binding energy extrapolated to T=0K -19.9375396 Ha -542.52829 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 3 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.579269 10.609251 9.363171 2 S 7.425770 11.497971 11.069862 3 Au 8.607837 10.473201 4.662096 4 S 7.253249 10.535091 2.931508 5 Au 9.526028 12.920930 7.013549 6 Au 11.599719 13.973877 8.468610 7 Au 7.232095 13.264060 5.552045 8 Au 7.710823 8.132827 6.973029 9 Au 5.733105 9.394800 8.390881 10 Au 8.582834 5.961643 5.544112 11 Au 12.309836 11.889272 7.033166 12 Au 14.325304 10.832745 8.316980 13 Au 11.689218 14.092917 5.766410 14 Au 14.230253 10.793113 5.612590 15 Au 7.198762 11.048685 6.974113 16 S 4.716477 8.300813 10.064026 17 S 15.544299 10.107085 3.936263 18 Au 12.769960 8.952423 7.024289 19 Au 11.175474 10.871572 9.351571 20 S 12.432069 11.394417 11.069924 21 Au 11.165821 11.119808 4.617805 22 S 11.904590 12.557765 2.809339 23 Au 12.645834 6.620754 8.477707 24 S 11.187121 16.141987 5.016507 25 S 11.135103 15.393856 10.133189 26 Au 10.490727 7.053766 6.997824 27 S 14.213880 6.308109 10.103249 28 Au 12.755720 6.506622 5.740544 29 S 14.857110 5.979408 4.979004 30 S 16.240367 9.942418 9.050994 31 Au 8.533960 5.830311 8.246003 32 S 6.774881 4.638729 8.956418 33 S 7.347413 5.184949 3.850425 34 S 7.224968 14.755230 3.880900 35 Au 10.126097 8.467955 9.373562 36 S 9.956909 7.011915 11.077394 37 Au 10.359644 8.564415 4.668815 38 S 10.943302 7.312364 2.958193 39 Au 7.106382 13.335265 8.255033 40 Au 5.598233 9.369003 5.685417 41 S 4.103347 7.831289 4.869002 42 S 6.940250 15.439710 9.004574 43 Au 5.616700 6.363821 9.620166 44 Au 5.642798 6.460267 4.240267 45 Au 9.009046 15.584139 9.683113 46 Au 9.181806 15.611973 4.333003 47 Au 15.345948 8.083526 9.682243 48 Au 15.291501 7.991644 4.329702 49 Au 10.850789 5.253417 3.690936 50 S 10.977716 3.413157 4.837781 51 Au 11.029743 3.680804 6.982088 52 Au 10.721101 5.164884 10.266424 53 S 11.174547 3.405259 9.115970 54 Au 13.759634 13.057720 3.763593 55 S 15.239222 14.129429 4.895444 56 Au 14.987234 14.067009 7.068391 57 Au 13.728907 12.990505 10.367820 58 S 15.058167 14.273410 9.253559 59 Au 5.535852 11.660102 3.650654 60 S 3.857356 12.444530 4.759046 61 Au 3.991726 12.265062 6.942720 62 Au 5.456121 11.738788 10.253272 63 S 3.716462 12.241963 9.114689 64 Au 10.003720 10.003259 7.006437 65 C 2.914425 8.466131 3.743172 66 C 7.060701 3.459317 3.674768 67 C 2.963231 8.404546 10.225474 68 C 7.003584 3.363541 10.151816 69 C 2.270184 12.940334 9.805066 70 C 2.293560 12.827162 4.055917 71 C 7.813563 10.832851 1.305842 72 C 7.706316 10.861750 12.665417 73 C 5.699173 15.858556 10.184197 74 C 12.107766 16.849040 10.341031 75 C 12.231320 16.920273 3.826025 76 C 5.843885 15.835466 3.689488 77 C 11.930929 11.563331 1.326465 78 C 16.383216 15.265067 4.205160 79 C 16.403173 15.160400 9.949394 80 C 11.808625 11.479872 12.696627 81 C 17.208502 10.762454 10.263506 82 C 14.808571 4.689506 10.334456 83 C 14.922879 4.627803 3.856329 84 C 17.181306 10.732822 3.779288 85 C 10.455144 7.656654 1.315073 86 C 11.389103 1.886327 4.080264 87 C 11.233078 1.829418 9.867953 88 C 10.355645 7.604432 12.667735 89 H 2.505072 7.670700 3.114148 90 H 3.279312 9.313640 3.161186 91 H 2.200363 8.790227 4.503831 92 H 6.255166 3.135085 4.319164 93 H 7.927472 2.804455 3.824609 94 H 6.812200 3.476280 2.615585 95 H 2.917777 8.123695 11.274346 96 H 2.476471 7.712309 9.552098 97 H 2.507076 9.397280 10.116791 98 H 7.737070 2.618138 9.819811 99 H 6.020523 2.921240 10.041864 100 H 7.186893 3.698678 11.171367 101 H 2.288940 12.915292 10.902718 102 H 1.468364 12.315496 9.409195 103 H 2.192465 13.954659 9.425743 104 H 1.583522 12.096474 4.432737 105 H 2.336018 12.825524 2.959129 106 H 2.069001 13.823101 4.442004 107 H 7.053569 10.255141 0.783745 108 H 8.802885 10.428414 1.077461 109 H 7.762808 11.891220 1.096608 110 H 8.646567 11.386056 12.826792 111 H 7.838766 9.794558 12.572034 112 H 6.951991 11.142968 13.408191 113 H 5.881667 15.521312 11.203259 114 H 4.688659 15.598374 9.844334 115 H 5.807071 16.931801 10.086532 116 H 11.755039 17.629945 9.682473 117 H 13.195515 16.746196 10.231125 118 H 11.886978 17.007105 11.393605 119 H 11.779710 17.901567 3.907546 120 H 12.176526 16.529941 2.811477 121 H 13.268794 17.007892 4.172629 122 H 4.843524 15.398604 3.808503 123 H 5.997343 16.059547 2.636905 124 H 5.942308 16.687019 4.348772 125 H 12.581722 11.173311 0.546513 126 H 11.046310 11.926704 0.812969 127 H 11.819063 10.748923 2.019116 128 H 16.364835 15.247453 3.107707 129 H 17.347138 14.934749 4.592458 130 H 16.130187 16.247732 4.596553 131 H 16.282320 16.171005 9.557257 132 H 17.318104 14.711456 9.572665 133 H 16.365479 15.149863 11.046362 134 H 11.016634 10.760690 12.929461 135 H 11.505454 12.495529 12.904123 136 H 12.722367 11.200419 13.215002 137 H 17.498264 11.768382 9.938176 138 H 18.079561 10.124102 10.166237 139 H 16.815439 10.761571 11.278460 140 H 14.919879 4.149574 9.398030 141 H 13.945239 4.335917 10.906245 142 H 15.725040 4.703692 10.928893 143 H 14.969820 3.843860 4.616543 144 H 15.833626 4.664713 3.252132 145 H 14.021340 4.536750 3.249438 146 H 17.310208 11.813238 3.918705 147 H 17.305202 10.506427 2.722945 148 H 17.858571 10.202688 4.434898 149 H 11.328177 7.244998 0.816867 150 H 10.366871 8.716076 1.051974 151 H 9.544677 7.117663 1.099648 152 H 10.615569 1.749730 3.324586 153 H 11.403827 1.044127 4.782245 154 H 12.352840 2.004181 3.597775 155 H 12.035813 1.912566 10.600957 156 H 11.438264 1.023120 9.155084 157 H 10.289930 1.671555 10.378013 158 H 11.198271 8.276737 12.584750 159 H 10.492640 6.817918 13.416460 160 H 9.420135 8.138189 12.826306 ---------------------------------------------------------------------- Energy is -19.937539557 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.096 4.544 Dihedral: 7 39 9 40 -5.526 -5.496 Dihedral: 40 9 31 10 5.114 5.258 Dihedral: 10 31 23 28 -5.315 -5.341 Dihedral: 28 23 12 14 4.577 4.829 Dihedral: 14 12 6 13 -5.156 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 3 -18978.1199496 -0.1765028 0.044257 0.095798 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18977.858259Ha -19.6758485Ha 1.51E-02 3.3m 1 Ef -18977.861181Ha -19.6787709Ha 1.19E-02 3.3m 2 Ef -18977.868870Ha -19.6864603Ha 3.16E-03 3.4m 3 Ef -18977.868109Ha -19.6856989Ha 9.65E-04 3.4m 4 Ef -18977.867972Ha -19.6855623Ha 4.66E-04 3.5m 5 Ef -18977.867951Ha -19.6855409Ha 2.32E-04 3.5m 6 Ef -18977.867966Ha -19.6855560Ha 9.77E-05 3.6m 7 Ef -18977.867972Ha -19.6855618Ha 5.52E-05 3.6m 8 Ef -18977.867975Ha -19.6855647Ha 2.92E-05 3.7m 9 Ef -18977.867978Ha -19.6855678Ha 1.48E-05 3.7m 10 Ef -18977.867980Ha -19.6855696Ha 6.20E-06 3.8m 11 Ef -18977.867981Ha -19.6855705Ha 3.42E-06 3.8m 12 Ef -18977.867981Ha -19.6855710Ha 1.95E-06 3.9m 13 Ef -18977.867981Ha -19.6855714Ha 9.40E-07 3.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15064Ha -4.099eV Energy of Lowest Unoccupied Molecular Orbital: -0.11158Ha -3.036eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.177342 20.051162 17.667450 0.010530 0.002572 0.010864 df S 14.094572 21.798096 20.946655 -0.012235 -0.037143 -0.009221 df Au 16.254730 19.820026 8.852827 0.002507 -0.014231 -0.011614 df S 13.711606 19.820472 5.506276 0.004813 0.037342 0.010895 df Au 18.006851 24.391637 13.253204 -0.002058 0.011497 0.000245 df Au 21.929147 26.398453 15.998260 -0.002671 -0.000283 -0.000089 df Au 13.661066 25.056527 10.496950 0.002432 0.000301 -0.000452 df Au 14.589840 15.384591 13.175917 -0.008114 -0.006995 0.000645 df Au 10.833973 17.763442 15.849534 0.002686 -0.000991 0.000759 df Au 16.231087 11.266533 10.484216 -0.002446 0.001317 -0.001522 df Au 23.240736 22.451644 13.288850 0.009286 0.007064 0.002202 df Au 27.054532 20.491296 15.731204 0.004846 -0.007245 -0.010192 df Au 22.103300 26.615981 10.882990 -0.005373 0.004817 0.009513 df Au 26.882837 20.405227 10.610780 0.000785 -0.002008 -0.000342 df Au 13.620295 20.867902 13.175996 -0.005691 0.005099 0.001096 df S 8.914150 15.767592 19.089263 -0.006910 -0.017189 -0.029609 df S 29.346930 19.190869 7.366627 0.011941 -0.017601 0.031099 df Au 24.109689 16.923523 13.274266 0.009683 -0.002590 -0.000194 df Au 21.125684 20.565737 17.627242 -0.000868 -0.009062 0.012254 df S 23.516018 21.445321 20.953048 -0.016704 0.034300 -0.011316 df Au 21.138862 21.050148 8.718820 -0.011428 -0.012618 0.004853 df S 22.424596 23.789808 5.281792 0.019142 -0.023427 0.016176 df Au 23.892486 12.506532 16.022927 0.001251 0.002150 0.000456 df S 21.200274 30.550864 9.534339 -0.009039 -0.017290 -0.020017 df S 21.112292 29.046393 19.218536 -0.010578 0.014601 -0.029347 df Au 19.830985 13.349242 13.225278 -0.004043 -0.007370 -0.000469 df S 26.780406 11.891431 19.155542 0.018080 -0.013010 -0.028752 df Au 24.099560 12.287510 10.838133 0.002993 0.003331 0.005094 df S 28.085642 11.228541 9.474350 -0.012165 0.007573 -0.022694 df S 30.756070 18.853227 17.042873 -0.020742 -0.010295 0.023913 df Au 16.151634 11.022490 15.595886 -0.008317 -0.000540 -0.009768 df S 12.815849 8.691086 16.869986 0.003841 0.018873 0.021249 df S 13.980397 9.775584 7.206610 -0.022876 -0.001809 0.030094 df S 13.601139 27.819957 7.264388 0.005596 0.017372 0.029498 df Au 19.143023 15.970782 17.689283 -0.003116 0.007098 0.009325 df S 18.730426 13.265317 20.958396 0.035998 0.008889 -0.008672 df Au 19.581283 16.174657 8.864210 -0.001768 0.001945 -0.012629 df S 20.751967 13.863510 5.561494 -0.034688 -0.012156 0.010017 df Au 13.420025 25.177331 15.613788 0.004051 0.007364 -0.009628 df Au 10.576798 17.715353 10.729240 0.000169 -0.004911 0.007861 df S 7.685358 14.826531 9.266147 0.013104 0.007576 -0.023431 df S 13.043420 29.202039 16.960261 0.014228 -0.012715 0.021170 df Au 10.595036 12.008716 18.190224 0.006039 0.001453 -0.002748 df Au 10.651122 12.190110 7.989669 0.002653 0.003370 0.006532 df Au 17.018016 29.476830 18.310530 -0.001526 -0.006338 -0.003109 df Au 17.348779 29.527422 8.177113 0.002900 -0.005275 0.002463 df Au 29.039544 15.275136 18.302618 -0.009173 0.006587 0.000361 df Au 28.919152 15.098805 8.160493 -0.005114 0.000574 0.005442 df Au 20.506573 9.916066 6.945558 -0.003355 -0.004755 0.015454 df S 20.712821 6.408067 9.116365 0.020785 0.011465 0.007822 df Au 20.844431 6.947581 13.190966 -0.000547 0.005622 0.001856 df Au 20.274617 9.741462 19.426423 -0.000266 -0.003612 -0.015756 df S 21.165712 6.393854 17.242020 -0.026042 0.007404 -0.003438 df Au 26.019063 24.676321 7.088657 0.001940 -0.002231 0.013703 df S 28.854228 26.700472 9.252038 -0.018225 0.011807 0.002975 df Au 28.336853 26.592419 13.361763 -0.007821 -0.005139 -0.003297 df Au 25.948422 24.552977 19.624905 -0.000729 0.005161 -0.014106 df S 28.460412 27.023908 17.498718 0.010048 -0.018997 -0.008265 df Au 10.456233 22.034900 6.867689 -0.001128 0.005480 0.013713 df S 7.270188 23.565277 8.981643 -0.003888 -0.022213 0.007764 df Au 7.528240 23.182506 13.115952 0.008122 -0.002531 0.002345 df Au 10.291200 22.180476 19.406066 -0.001984 0.000045 -0.015726 df S 6.966026 23.115548 17.225717 0.013116 0.017882 -0.004101 df Au 18.905358 18.903121 13.242404 -0.000436 -0.000078 -0.000827 df C 5.484756 16.012836 7.062498 0.009498 -0.005795 0.002402 df C 13.328173 6.505619 6.934103 0.000010 0.008594 0.003986 df C 5.567276 15.872926 19.334371 0.007706 -0.000921 -0.004175 df C 13.222300 6.328916 19.202820 0.002313 0.010528 -0.003909 df C 4.260883 24.470102 18.529602 0.015169 -0.007367 -0.002331 df C 4.305469 24.244061 7.663549 0.013100 -0.002573 0.002101 df C 14.766718 20.482369 2.428912 -0.001672 -0.001311 0.011310 df C 14.582376 20.506988 23.958221 -0.007668 0.004387 -0.007648 df C 10.752427 29.992843 19.264576 0.008077 -0.007153 -0.004296 df C 22.888182 31.872621 19.552598 -0.004813 -0.006082 -0.003977 df C 23.122787 32.003499 7.210821 -0.005221 -0.009317 0.003886 df C 11.026192 29.953115 6.961427 0.006239 -0.004275 0.004011 df C 22.513296 21.799654 2.497204 0.011910 0.015465 -0.000052 df C 30.980892 28.868862 7.945997 -0.010597 -0.010676 0.001938 df C 31.023559 28.663545 18.802694 -0.011745 -0.007326 -0.002341 df C 22.311220 21.704809 24.031448 0.002160 -0.000843 -0.011504 df C 32.551450 20.344436 19.416184 -0.012063 -0.005226 -0.005196 df C 27.987324 8.830006 19.532708 0.001600 0.010503 -0.002267 df C 28.198946 8.719617 7.276730 0.000385 0.010527 0.001897 df C 32.502613 20.284768 7.131722 -0.007734 -0.004349 0.003966 df C 19.748570 14.462148 2.447282 0.001734 -0.000406 0.010461 df C 21.534956 3.541245 7.686671 -0.005087 0.011659 0.009481 df C 21.223093 3.428289 18.672003 0.000999 0.014559 -0.009725 df C 19.574410 14.395627 23.962958 0.000434 -0.008215 -0.007064 df H 4.729946 14.495835 5.882747 0.002253 0.000418 0.001680 df H 6.198044 17.603756 5.966796 -0.000872 -0.002684 0.004172 df H 4.135391 16.623237 8.492135 0.016155 -0.008788 0.010615 df H 11.804709 5.911981 8.163122 0.007707 0.004892 -0.001885 df H 14.993854 5.315289 7.233689 -0.004445 -0.003557 -0.002121 df H 12.856676 6.539089 4.935101 0.009204 0.016991 0.005248 df H 5.480874 15.340058 21.313689 0.018535 0.006260 -0.005602 df H 4.664363 14.561271 18.049301 0.006257 0.006443 0.001877 df H 4.758408 17.768447 19.110623 -0.006497 -0.003275 0.002566 df H 14.629256 4.956980 18.552757 -0.003612 -0.001276 -0.000900 df H 11.364909 5.495314 19.000928 0.007410 0.014453 -0.013288 df H 13.586201 6.991920 21.117103 -0.002190 -0.001872 -0.002822 df H 4.328803 24.405454 20.598306 -0.000189 -0.000378 0.001042 df H 2.757821 23.278655 17.788265 0.012711 -0.003747 -0.003823 df H 4.129570 26.384834 17.818160 0.008208 -0.010078 -0.002446 df H 2.974211 22.855982 8.370785 0.011137 0.002731 0.002377 df H 4.416900 24.235709 5.596073 0.000555 0.000241 -0.000648 df H 3.895516 26.127283 8.387098 0.010319 -0.004248 0.003556 df H 13.330581 19.385055 1.450011 -0.000858 -0.003560 0.018538 df H 16.640220 19.704006 2.048356 -0.002513 0.000361 -0.002669 df H 14.672864 22.487905 2.055330 -0.001565 -0.009249 0.007671 df H 16.351692 21.504813 24.271693 -0.007838 0.007930 -0.019517 df H 14.815611 18.488070 23.776900 -0.001125 0.011074 -0.008335 df H 13.135455 21.058119 25.333137 0.000056 0.000371 0.001754 df H 11.115301 29.325837 21.177472 -0.000915 0.002740 -0.002951 df H 8.865576 29.464212 18.597685 0.000136 0.003975 -0.000093 df H 10.957365 32.019721 19.086405 0.009183 -0.013693 -0.013783 df H 22.211536 33.336742 18.296395 0.001975 -0.009376 0.001721 df H 24.933912 31.623071 19.326502 0.000559 0.007172 0.002520 df H 22.469339 32.172228 21.539175 -0.003687 -0.018728 -0.005694 df H 22.268396 33.856109 7.358547 -0.004282 -0.015714 0.013823 df H 23.010634 31.231038 5.307160 0.000275 0.003344 0.002866 df H 25.073564 32.126908 7.890939 -0.001445 0.003642 0.000070 df H 9.162129 29.078291 7.204279 -0.002836 0.006637 -0.002582 df H 11.316256 30.377662 4.974652 0.009673 -0.016477 0.005664 df H 11.225381 31.554258 8.219179 0.000702 -0.009314 -0.001808 df H 23.833310 21.148863 1.040086 -0.021776 -0.020146 -0.007881 df H 20.850736 22.522804 1.536054 0.011386 0.011524 0.003929 df H 22.294155 20.244174 3.774993 0.019076 0.033702 0.016696 df H 30.922192 28.811466 5.876887 0.000446 -0.000048 -0.000898 df H 32.795598 28.232669 8.670997 -0.010735 -0.007109 0.003777 df H 30.488576 30.719690 8.680333 -0.003913 -0.010545 0.002510 df H 30.780917 30.569817 18.067881 -0.008425 -0.008053 -0.003597 df H 32.744749 27.803459 18.095817 -0.011578 -0.001263 -0.002441 df H 30.924424 28.627418 20.870306 -0.000700 -0.000010 0.000663 df H 20.816127 20.331786 24.421265 0.001517 0.000459 0.002369 df H 21.731818 23.627646 24.403327 0.005186 -0.008126 -0.008148 df H 24.038699 21.169525 25.005334 0.001884 -0.002680 -0.019151 df H 33.055825 22.242931 18.776504 0.001658 -0.003834 -0.001467 df H 34.192665 19.134184 19.236919 -0.015993 -0.001196 -0.013904 df H 31.771059 20.338419 21.319643 0.003485 -0.000630 -0.002909 df H 28.199938 7.831413 17.754497 -0.003160 0.005717 0.004446 df H 26.363984 8.162092 20.614329 -0.005341 0.021235 -0.003690 df H 29.717834 8.883682 20.655077 -0.001574 0.002466 -0.001296 df H 28.289935 7.238938 8.705223 -0.000574 0.017807 0.010519 df H 29.922515 8.811376 6.143714 -0.001219 0.001890 0.001550 df H 26.493317 8.571518 6.133562 0.002501 0.000752 0.004140 df H 32.690436 22.327441 7.411976 0.006056 -0.001915 -0.002360 df H 32.736238 19.854268 5.138153 -0.019278 -0.000218 0.005210 df H 33.766478 19.273006 8.381901 -0.007885 0.004249 -0.001913 df H 21.402480 13.687110 1.511718 0.002777 0.002306 0.018709 df H 19.591065 16.475924 2.003635 0.000551 -0.001306 -0.004351 df H 18.020892 13.445473 2.059702 0.008769 0.002921 0.008224 df H 20.059150 3.292616 6.275653 0.000012 0.009407 0.006134 df H 21.547372 1.979358 9.040465 0.000482 -0.000363 -0.001034 df H 23.358769 3.777156 6.790891 -0.009566 0.006028 0.005678 df H 22.750323 3.601742 20.039782 -0.003081 0.008954 -0.006017 df H 21.615324 1.938026 17.297483 -0.000190 0.001233 0.000804 df H 19.434201 3.143041 19.619773 0.007174 0.009421 -0.005895 df H 21.178135 15.651534 23.797789 -0.008758 -0.005776 -0.007047 df H 19.830115 12.881532 25.350022 -0.001234 0.000159 0.001158 df H 17.804665 15.394849 24.269289 -0.002353 -0.010343 -0.018643 df binding energy -20.0705504Ha -546.14770eV -12594.712kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.0199256Ha Electrostatic = -3.2465459Ha Exchange-correlation = 8.2749778Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3849790Ha ===================== Total DFT-D energy = -18978.2529604Ha Total Energy Binding E Time Iter Ef -18978.252960Ha -20.0705504Ha 4.1m 15 Df binding energy extrapolated to T=0K -20.0705504 Ha -546.14770 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 4 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.560681 10.610618 9.349212 2 S 7.458526 11.535056 11.084492 3 Au 8.601633 10.488306 4.684714 4 S 7.255869 10.488542 2.913796 5 Au 9.528815 12.907498 7.013293 6 Au 11.604405 13.969460 8.465915 7 Au 7.229125 13.259343 5.554747 8 Au 7.720611 8.141175 6.972395 9 Au 5.733091 9.400009 8.387212 10 Au 8.589122 5.961993 5.548008 11 Au 12.298468 11.880898 7.032156 12 Au 14.316642 10.843527 8.324595 13 Au 11.696563 14.084570 5.759030 14 Au 14.225784 10.797981 5.614983 15 Au 7.207550 11.042818 6.972437 16 S 4.717165 8.343850 10.101603 17 S 15.529726 10.155371 3.898251 18 Au 12.758298 8.955543 7.024439 19 Au 11.179231 10.882919 9.327934 20 S 12.444141 11.348375 11.087875 21 Au 11.186204 11.139258 4.613801 22 S 11.866585 12.589024 2.795004 23 Au 12.643359 6.618172 8.478968 24 S 11.218702 16.166821 5.045355 25 S 11.172144 15.370689 10.170011 26 Au 10.494105 7.064115 6.998516 27 S 14.171581 6.292674 10.136676 28 Au 12.752938 6.502270 5.735293 29 S 14.862281 5.941888 5.013610 30 S 16.275411 9.976698 9.018700 31 Au 8.547077 5.832850 8.252988 32 S 6.781855 4.599125 8.927212 33 S 7.398107 5.173016 3.813574 34 S 7.197413 14.721687 3.844149 35 Au 10.130051 8.451374 9.360765 36 S 9.911714 7.019703 11.090705 37 Au 10.361969 8.559260 4.690738 38 S 10.981468 7.336254 2.943016 39 Au 7.101571 13.323270 8.262461 40 Au 5.597001 9.374561 5.677669 41 S 4.066916 7.845862 4.903434 42 S 6.902281 15.453053 8.974984 43 Au 5.606652 6.354739 9.625852 44 Au 5.636331 6.450728 4.227951 45 Au 9.005546 15.598467 9.689515 46 Au 9.180579 15.625239 4.327142 47 Au 15.367065 8.083254 9.685328 48 Au 15.303356 7.989943 4.318347 49 Au 10.851611 5.247356 3.675431 50 S 10.960753 3.391003 4.824172 51 Au 11.030398 3.676501 6.980359 52 Au 10.728865 5.154960 10.280020 53 S 11.200412 3.383482 9.124084 54 Au 13.768695 13.058147 3.751156 55 S 15.269000 14.129281 4.895968 56 Au 14.995217 14.072102 7.070741 57 Au 13.731313 12.992876 10.385052 58 S 15.060602 14.300436 9.259923 59 Au 5.533200 11.660367 3.634225 60 S 3.847218 12.470208 4.752881 61 Au 3.983773 12.267654 6.940663 62 Au 5.445868 11.737402 10.269248 63 S 3.686262 12.232221 9.115457 64 Au 10.004285 10.003101 7.007578 65 C 2.902408 8.473628 3.737313 66 C 7.052965 3.442625 3.669369 67 C 2.946075 8.399591 10.231309 68 C 6.996940 3.349118 10.161695 69 C 2.254762 12.949020 9.805443 70 C 2.278356 12.829405 4.055375 71 C 7.814211 10.838803 1.285325 72 C 7.716661 10.851831 12.678145 73 C 5.689940 15.871529 10.194375 74 C 12.111904 16.866265 10.346789 75 C 12.236052 16.935522 3.815802 76 C 5.834810 15.850506 3.683828 77 C 11.913523 11.535880 1.321463 78 C 16.394382 15.276744 4.204841 79 C 16.416960 15.168095 9.949957 80 C 11.806589 11.485690 12.716895 81 C 17.225486 10.765812 10.274602 82 C 14.810254 4.672638 10.336264 83 C 14.922240 4.614223 3.850680 84 C 17.199642 10.734237 3.773945 85 C 10.450493 7.653039 1.295046 86 C 11.395808 1.873946 4.067611 87 C 11.230777 1.814173 9.880798 88 C 10.358332 7.617838 12.680652 89 H 2.502980 7.670866 3.113016 90 H 3.279864 9.315506 3.157492 91 H 2.188355 8.796638 4.493844 92 H 6.246783 3.128486 4.319738 93 H 7.934406 2.812730 3.827903 94 H 6.803460 3.460337 2.611543 95 H 2.900353 8.117609 11.278718 96 H 2.468275 7.705493 9.551279 97 H 2.518041 9.402657 10.112906 98 H 7.741469 2.623121 9.817696 99 H 6.014051 2.907995 10.054858 100 H 7.189508 3.699965 11.174690 101 H 2.290704 12.914810 10.900154 102 H 1.459376 12.318534 9.413144 103 H 2.185274 13.962253 9.428964 104 H 1.573885 12.094865 4.429629 105 H 2.337323 12.824985 2.961314 106 H 2.061418 13.825963 4.438261 107 H 7.054240 10.258130 0.767313 108 H 8.805625 10.426911 1.083944 109 H 7.764545 11.900087 1.087634 110 H 8.652943 11.379857 12.844027 111 H 7.840083 9.783465 12.582194 112 H 6.950984 11.143476 13.405719 113 H 5.881964 15.518565 11.206635 114 H 4.691461 15.591789 9.841471 115 H 5.798388 16.944106 10.100091 116 H 11.753839 17.641044 9.682035 117 H 13.194458 16.734209 10.227145 118 H 11.890262 17.024810 11.398040 119 H 11.783928 17.915881 3.893975 120 H 12.176703 16.526754 2.808428 121 H 13.268359 17.000827 4.175705 122 H 4.848390 15.387569 3.812340 123 H 5.988305 16.075166 2.632472 124 H 5.940216 16.697794 4.349402 125 H 12.612045 11.191497 0.550390 126 H 11.033734 11.918555 0.812845 127 H 11.797559 10.712755 1.997640 128 H 16.363319 15.246371 3.109914 129 H 17.354683 14.940085 4.588494 130 H 16.133859 16.256160 4.593434 131 H 16.288560 16.176850 9.561111 132 H 17.327775 14.712957 9.575894 133 H 16.364500 15.148977 11.044090 134 H 11.015420 10.759118 12.923177 135 H 11.499983 12.503212 12.913685 136 H 12.720732 11.202430 13.232253 137 H 17.492389 11.770452 9.936098 138 H 18.093979 10.125374 10.179739 139 H 16.812520 10.762628 11.281869 140 H 14.922765 4.144205 9.395275 141 H 13.951219 4.319193 10.908633 142 H 15.726001 4.701042 10.930196 143 H 14.970389 3.830681 4.606606 144 H 15.834313 4.662779 3.251114 145 H 14.019660 4.535852 3.245741 146 H 17.299034 11.815173 3.922249 147 H 17.323271 10.506426 2.718994 148 H 17.868451 10.198836 4.435511 149 H 11.325705 7.242907 0.799967 150 H 10.367145 8.718684 1.060278 151 H 9.536245 7.115038 1.089947 152 H 10.614845 1.742377 3.320933 153 H 11.402378 1.047431 4.784008 154 H 12.360928 1.998785 3.593585 155 H 12.038953 1.905960 10.604596 156 H 11.438337 1.025559 9.153434 157 H 10.284136 1.663226 10.382337 158 H 11.206986 8.282435 12.593248 159 H 10.493645 6.816613 13.414654 160 H 9.421823 8.146603 12.842755 ---------------------------------------------------------------------- Energy is -20.070550356 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 3.852 4.544 Dihedral: 7 39 9 40 -5.530 -5.496 Dihedral: 40 9 31 10 4.981 5.258 Dihedral: 10 31 23 28 -5.323 -5.341 Dihedral: 28 23 12 14 4.446 4.829 Dihedral: 14 12 6 13 -5.150 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 4 -18978.2529604 -0.1330108 0.037342 0.093609 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18977.964245Ha -19.7818353Ha 1.51E-02 4.2m 1 Ef -18977.965397Ha -19.7829868Ha 1.18E-02 4.3m 2 Ef -18977.973148Ha -19.7907381Ha 2.92E-03 4.3m 3 Ef -18977.972472Ha -19.7900615Ha 1.00E-03 4.4m 4 Ef -18977.972344Ha -19.7899339Ha 4.88E-04 4.4m 5 Ef -18977.972321Ha -19.7899111Ha 2.17E-04 4.5m 6 Ef -18977.972333Ha -19.7899231Ha 9.74E-05 4.5m 7 Ef -18977.972338Ha -19.7899275Ha 5.49E-05 4.6m 8 Ef -18977.972341Ha -19.7899305Ha 2.93E-05 4.6m 9 Ef -18977.972343Ha -19.7899331Ha 1.48E-05 4.7m 10 Ef -18977.972345Ha -19.7899347Ha 6.05E-06 4.7m 11 Ef -18977.972345Ha -19.7899354Ha 3.40E-06 4.8m 12 Ef -18977.972346Ha -19.7899359Ha 1.90E-06 4.8m 13 Ef -18977.972346Ha -19.7899361Ha 9.12E-07 4.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15111Ha -4.112eV Energy of Lowest Unoccupied Molecular Orbital: -0.11199Ha -3.048eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.143693 20.050679 17.640890 0.007247 0.003053 0.005732 df S 14.149940 21.878616 20.975642 -0.005700 -0.031955 -0.007669 df Au 16.244425 19.852655 8.890396 0.001042 -0.012760 -0.002636 df S 13.710760 19.726863 5.473591 0.006341 0.030463 0.007556 df Au 18.012206 24.363991 13.252638 -0.001432 0.009671 0.000234 df Au 21.937277 26.392200 15.995684 -0.001074 -0.002987 -0.002327 df Au 13.655311 25.049410 10.500337 0.001734 -0.002402 0.001592 df Au 14.609738 15.401548 13.174517 -0.006813 -0.005609 0.000615 df Au 10.831458 17.770744 15.844928 0.004367 0.002029 -0.001857 df Au 16.241415 11.265999 10.490118 0.000390 0.002281 0.000647 df Au 23.218049 22.434681 13.285162 0.006822 0.005494 0.003034 df Au 27.040801 20.511015 15.750631 0.001704 -0.004625 -0.010575 df Au 22.117297 26.603016 10.864594 -0.003808 0.001972 0.009719 df Au 26.875998 20.412950 10.613610 -0.001907 0.000409 0.001678 df Au 13.636154 20.855966 13.173039 -0.002617 0.003695 0.000464 df S 8.920388 15.837587 19.163983 -0.006939 -0.005250 -0.023328 df S 29.318703 19.267238 7.289719 0.008496 -0.004266 0.025307 df Au 24.086061 16.929965 13.274633 0.007796 -0.002414 -0.000202 df Au 21.131541 20.588569 17.588189 -0.000153 -0.007076 0.002773 df S 23.546674 21.355624 20.986099 -0.016415 0.026680 -0.008101 df Au 21.174695 21.086273 8.708815 -0.006313 -0.009004 0.005785 df S 22.359343 23.849422 5.247383 0.009579 -0.015727 0.017180 df Au 23.887711 12.501654 16.024243 -0.000517 0.001835 -0.000310 df S 21.247136 30.598546 9.588126 0.000695 -0.013678 -0.013307 df S 21.168784 29.004798 19.292117 -0.000097 0.008381 -0.023753 df Au 19.838930 13.368574 13.226583 -0.003456 -0.004110 -0.000203 df S 26.709182 11.877852 19.226328 0.006738 -0.018510 -0.025363 df Au 24.094373 12.278480 10.826697 0.001829 0.002872 0.004837 df S 28.103747 11.172179 9.538184 -0.014170 -0.002247 -0.014142 df S 30.819303 18.904435 16.981120 -0.014196 -0.000206 0.017273 df Au 16.174726 11.025307 15.614204 -0.004799 0.000917 -0.010212 df S 12.820442 8.624029 16.814125 0.008327 0.009055 0.014627 df S 14.064454 9.761374 7.131905 -0.009603 -0.005734 0.024825 df S 13.560564 27.762622 7.190494 -0.002304 0.007781 0.023397 df Au 19.150931 15.943155 17.665651 -0.002235 0.003180 0.004650 df S 18.639116 13.269948 20.985452 0.029586 0.011799 -0.007357 df Au 19.586088 16.166265 8.901991 -0.001912 0.000311 -0.004642 df S 20.832433 13.905480 5.532837 -0.030044 -0.007135 0.007459 df Au 13.410070 25.157499 15.632333 0.003407 0.004062 -0.009688 df Au 10.574452 17.726173 10.712019 0.000196 -0.003629 0.007230 df S 7.625230 14.838663 9.330564 0.005200 0.014294 -0.015200 df S 12.983316 29.231141 16.904189 0.003457 -0.012471 0.014266 df Au 10.577642 11.995582 18.199647 0.002595 -0.001164 -0.000907 df Au 10.642195 12.174505 7.967879 0.000220 0.000618 0.003548 df Au 17.014288 29.500025 18.321092 -0.002117 -0.001664 -0.000834 df Au 17.346003 29.548878 8.168068 0.002521 -0.000768 0.000787 df Au 29.077206 15.274174 18.304386 -0.004375 0.006521 0.002656 df Au 28.938560 15.098109 8.140848 -0.001195 -0.000729 0.002629 df Au 20.511295 9.912402 6.912211 -0.005462 -0.008188 0.013115 df S 20.670849 6.370779 9.091481 0.022716 0.005458 0.006218 df Au 20.845703 6.936581 13.186901 -0.000277 0.006309 0.001881 df Au 20.285405 9.728905 19.456204 0.003289 -0.006482 -0.013871 df S 21.223350 6.361991 17.256441 -0.026155 -0.000178 -0.002759 df Au 26.028296 24.679831 7.060282 0.007011 -0.004118 0.012931 df S 28.908650 26.687909 9.249646 -0.013678 0.016975 0.004345 df Au 28.354393 26.603774 13.367853 -0.007391 -0.005017 -0.003405 df Au 25.952308 24.550100 19.659646 -0.000801 0.009263 -0.011430 df S 28.453074 27.076104 17.514755 0.015155 -0.016265 -0.008786 df Au 10.453788 22.029516 6.834419 -0.002091 0.008717 0.011312 df S 7.262090 23.619045 8.966253 -0.009502 -0.021104 0.008143 df Au 7.510387 23.188156 13.111242 0.007987 -0.002283 0.002113 df Au 10.278013 22.179701 19.439594 -0.006491 -0.002199 -0.013581 df S 6.916530 23.085276 17.231006 0.006954 0.021111 -0.005243 df Au 18.906457 18.903038 13.244455 -0.000291 -0.000220 -0.000449 df C 5.462183 16.026698 7.053993 0.006012 -0.003590 -0.000691 df C 13.317792 6.478472 6.923846 -0.002290 0.003027 0.003124 df C 5.539918 15.866517 19.345322 0.001934 -0.002154 -0.003331 df C 13.210802 6.301980 19.218303 0.001438 0.006854 -0.000382 df C 4.227945 24.487919 18.531647 0.011867 -0.005717 -0.001832 df C 4.274514 24.248896 7.661400 0.009971 -0.001884 0.001876 df C 14.768272 20.491327 2.393589 -0.001124 0.000352 0.005615 df C 14.602107 20.490702 23.979810 -0.005699 0.001274 -0.003880 df C 10.734681 30.016144 19.280765 0.005068 -0.004753 -0.000666 df C 22.896314 31.899417 19.563233 -0.002948 -0.000686 -0.003133 df C 23.132066 32.031204 7.194979 -0.003108 -0.006272 0.000324 df C 11.010586 29.975756 6.950787 0.002873 0.000451 0.003262 df C 22.481416 21.751401 2.490105 0.007968 0.008517 -0.001285 df C 31.004388 28.893321 7.944271 -0.008299 -0.008441 0.001515 df C 31.051607 28.679626 18.805062 -0.009133 -0.005568 -0.002097 df C 22.307458 21.713449 24.066824 0.001045 0.000470 -0.006271 df C 32.583359 20.352077 19.434153 -0.007910 -0.003554 -0.001257 df C 27.987600 8.802005 19.536573 0.003341 0.004522 -0.001973 df C 28.197894 8.694374 7.268925 0.000107 0.006471 -0.000974 df C 32.531626 20.289285 7.121402 -0.001791 -0.003494 0.003219 df C 19.741270 14.456965 2.413116 0.000065 -0.000698 0.005083 df C 21.548278 3.515469 7.661660 -0.003969 0.008633 0.007283 df C 21.218929 3.396049 18.697404 0.000663 0.011305 -0.007292 df C 19.577337 14.419458 23.984313 0.001547 -0.005021 -0.003420 df H 4.725173 14.495737 5.879735 0.002003 0.000055 0.001502 df H 6.199648 17.608609 5.958280 -0.000963 -0.001975 0.003361 df H 4.104290 16.640039 8.469475 0.017413 -0.009596 0.010721 df H 11.787936 5.899681 8.165102 0.004793 0.002545 -0.001156 df H 15.007052 5.328092 7.239860 -0.002912 -0.000544 -0.001346 df H 12.837000 6.502564 4.925335 0.008632 0.017141 0.004480 df H 5.441039 15.326648 21.324197 0.018528 0.005473 -0.004694 df H 4.649022 14.547517 18.047123 0.003398 0.004150 0.000971 df H 4.777644 17.778627 19.103404 -0.003574 -0.001944 0.001694 df H 14.638577 4.963613 18.551199 -0.002998 0.001101 -0.002601 df H 11.350492 5.464990 19.030154 0.005787 0.013984 -0.013140 df H 13.591495 6.995289 21.123364 -0.001561 -0.001845 -0.000885 df H 4.330858 24.405382 20.594792 0.001182 -0.001061 -0.000286 df H 2.733741 23.286214 17.796925 0.014324 -0.004511 -0.003818 df H 4.112586 26.404014 17.824603 0.008173 -0.010093 -0.002177 df H 2.951521 22.851433 8.364552 0.010699 0.002741 0.002114 df H 4.417643 24.234866 5.598840 0.001977 0.000010 0.000580 df H 3.875641 26.135092 8.378957 0.011733 -0.004308 0.003536 df H 13.332641 19.392524 1.411369 -0.001876 -0.004391 0.018943 df H 16.646341 19.701810 2.058447 -0.002007 -0.000499 -0.000099 df H 14.676626 22.506822 2.037209 -0.001554 -0.006653 0.005689 df H 16.367478 21.489238 24.312298 -0.008063 0.008997 -0.020012 df H 14.818163 18.464439 23.797262 -0.000599 0.008422 -0.006417 df H 13.134274 21.058267 25.328584 -0.000893 0.001103 0.001387 df H 11.116560 29.319853 21.183977 -0.001068 0.002282 -0.001121 df H 8.867977 29.452275 18.594368 0.002142 0.002341 -0.001748 df H 10.937410 32.047506 19.116781 0.009517 -0.011962 -0.013526 df H 22.208517 33.358345 18.294815 0.001521 -0.005772 0.000980 df H 24.932741 31.601563 19.319141 0.000097 0.004208 0.001721 df H 22.477286 32.212481 21.549817 -0.004360 -0.018410 -0.004766 df H 22.278312 33.888449 7.328117 -0.005194 -0.014188 0.013617 df H 23.010605 31.223909 5.301164 0.000503 0.002893 0.000958 df H 25.075353 32.115053 7.894465 -0.002895 0.001406 0.001884 df H 9.170228 29.058374 7.211509 -0.001487 0.003819 -0.001794 df H 11.295365 30.413047 4.964016 0.010130 -0.015988 0.004784 df H 11.222155 31.575408 8.221135 0.000005 -0.005676 -0.000993 df H 23.890032 21.191692 1.054237 -0.013950 -0.020132 -0.011655 df H 20.824473 22.500892 1.531787 0.009376 0.013642 0.005875 df H 22.249208 20.167103 3.732435 0.016398 0.028699 0.014558 df H 30.920093 28.810383 5.879928 -0.000482 -0.001012 0.000237 df H 32.815758 28.246541 8.662319 -0.011748 -0.008358 0.003816 df H 30.497012 30.740437 8.673973 -0.003921 -0.010621 0.002257 df H 30.797217 30.585126 18.076202 -0.009734 -0.008544 -0.003567 df H 32.767882 27.806664 18.102244 -0.011173 -0.001340 -0.002159 df H 30.924202 28.626500 20.867467 -0.002003 -0.000742 -0.000681 df H 20.812708 20.329179 24.411768 0.001811 -0.000192 -0.000177 df H 21.720296 23.644078 24.422609 0.004117 -0.005774 -0.006057 df H 24.034249 21.174832 25.045492 0.003214 -0.003302 -0.019332 df H 33.047622 22.250112 18.775646 -0.001055 -0.005154 -0.003459 df H 34.225683 19.137493 19.267349 -0.014979 -0.002367 -0.013801 df H 31.764109 20.340334 21.326101 0.003104 -0.000354 -0.000835 df H 28.206468 7.819639 17.746871 -0.002680 0.004021 0.003798 df H 26.376197 8.120292 20.621126 -0.004929 0.022547 -0.003931 df H 29.720343 8.877940 20.657777 -0.000930 0.002374 -0.000608 df H 28.291170 7.204682 8.682750 -0.000397 0.019290 0.010558 df H 29.924421 8.807070 6.140971 -0.000769 0.001924 0.001369 df H 26.488842 8.569784 6.125078 0.001960 0.000244 0.003327 df H 32.671320 22.332295 7.418642 0.002679 -0.001974 -0.001612 df H 32.777549 19.854711 5.128552 -0.019191 -0.000863 0.004440 df H 33.785306 19.264702 8.383979 -0.004369 0.002896 -0.001161 df H 21.396109 13.682571 1.472481 0.004136 0.001644 0.018757 df H 19.590700 16.480785 2.017623 0.001098 -0.000663 -0.001678 df H 18.002788 13.439975 2.040190 0.006609 0.001748 0.006099 df H 20.058519 3.273958 6.264939 -0.001152 0.010613 0.007191 df H 21.545255 1.983087 9.043795 -0.000332 0.001785 -0.000402 df H 23.377832 3.764418 6.780256 -0.008996 0.006268 0.005693 df H 22.757069 3.584375 20.050386 -0.002263 0.010552 -0.007010 df H 21.615667 1.939065 17.294583 -0.000171 0.003620 0.000095 df H 19.420297 3.123451 19.630799 0.006665 0.009406 -0.005882 df H 21.196844 15.663676 23.814861 -0.006727 -0.004120 -0.005446 df H 19.832603 12.880004 25.346777 -0.001315 -0.001102 0.000906 df H 17.809076 15.415630 24.308033 -0.003154 -0.010990 -0.019098 df binding energy -20.1741373Ha -548.96644eV -12659.715kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.3018733Ha Electrostatic = -3.9463843Ha Exchange-correlation = 8.1523991Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3842011Ha ===================== Total DFT-D energy = -18978.3565473Ha Total Energy Binding E Time Iter Ef -18978.356547Ha -20.1741373Ha 5.1m 15 Df binding energy extrapolated to T=0K -20.1741373 Ha -548.96644 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 5 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.542875 10.610362 9.335157 2 S 7.487826 11.577665 11.099832 3 Au 8.596179 10.505573 4.704595 4 S 7.255422 10.439006 2.896499 5 Au 9.531649 12.892869 7.012994 6 Au 11.608707 13.966151 8.464551 7 Au 7.226079 13.255577 5.556539 8 Au 7.731140 8.150148 6.971654 9 Au 5.731761 9.403873 8.384775 10 Au 8.594587 5.961710 5.551131 11 Au 12.286462 11.871922 7.030205 12 Au 14.309376 10.853962 8.334875 13 Au 11.703970 14.077710 5.749296 14 Au 14.222166 10.802068 5.616480 15 Au 7.215942 11.036502 6.970872 16 S 4.720466 8.380890 10.141143 17 S 15.514789 10.195783 3.857553 18 Au 12.745795 8.958952 7.024633 19 Au 11.182330 10.895002 9.307269 20 S 12.460363 11.300910 11.105365 21 Au 11.205166 11.158375 4.608506 22 S 11.832055 12.620571 2.776796 23 Au 12.640832 6.615590 8.479664 24 S 11.243500 16.192053 5.073818 25 S 11.202038 15.348678 10.208949 26 Au 10.498310 7.074344 6.999206 27 S 14.133890 6.285488 10.174134 28 Au 12.750193 6.497492 5.729241 29 S 14.871863 5.912062 5.047390 30 S 16.308873 10.003796 8.986022 31 Au 8.559296 5.834341 8.262681 32 S 6.784286 4.563640 8.897652 33 S 7.442589 5.165497 3.774042 34 S 7.175941 14.691347 3.805046 35 Au 10.134236 8.436754 9.348260 36 S 9.863395 7.022154 11.105023 37 Au 10.364511 8.554819 4.710731 38 S 11.024049 7.358463 2.927851 39 Au 7.096303 13.312775 8.272274 40 Au 5.595759 9.380287 5.668556 41 S 4.035098 7.852282 4.937522 42 S 6.870475 15.468454 8.945312 43 Au 5.597447 6.347788 9.630838 44 Au 5.631607 6.442471 4.216420 45 Au 9.003573 15.610741 9.695104 46 Au 9.179109 15.636593 4.322356 47 Au 15.386995 8.082745 9.686264 48 Au 15.313627 7.989575 4.307951 49 Au 10.854110 5.245417 3.657784 50 S 10.938542 3.371271 4.811004 51 Au 11.031071 3.670681 6.978207 52 Au 10.734574 5.148315 10.295780 53 S 11.230913 3.366621 9.131715 54 Au 13.773581 13.060004 3.736140 55 S 15.297799 14.122633 4.894702 56 Au 15.004498 14.078111 7.073963 57 Au 13.733370 12.991353 10.403437 58 S 15.056718 14.328057 9.268409 59 Au 5.531906 11.657518 3.616619 60 S 3.842933 12.498660 4.744737 61 Au 3.974326 12.270644 6.938170 62 Au 5.438890 11.736992 10.286990 63 S 3.660070 12.216202 9.118256 64 Au 10.004866 10.003057 7.008664 65 C 2.890463 8.480963 3.732812 66 C 7.047472 3.428260 3.663942 67 C 2.931598 8.396199 10.237103 68 C 6.990855 3.334864 10.169888 69 C 2.237332 12.958449 9.806525 70 C 2.261975 12.831963 4.054238 71 C 7.815033 10.843543 1.266633 72 C 7.727102 10.843213 12.689569 73 C 5.680549 15.883859 10.202941 74 C 12.116208 16.880445 10.352417 75 C 12.240962 16.950183 3.807419 76 C 5.826551 15.862487 3.678198 77 C 11.896653 11.510346 1.317707 78 C 16.406816 15.289687 4.203927 79 C 16.431803 15.176605 9.951210 80 C 11.804598 11.490262 12.735615 81 C 17.242371 10.769855 10.284111 82 C 14.810400 4.657821 10.338309 83 C 14.921683 4.600865 3.846550 84 C 17.214995 10.736627 3.768484 85 C 10.446630 7.650296 1.276966 86 C 11.402858 1.860306 4.054376 87 C 11.228573 1.797112 9.894240 88 C 10.359881 7.630449 12.691952 89 H 2.500454 7.670814 3.111422 90 H 3.280712 9.318074 3.152986 91 H 2.171897 8.805530 4.481853 92 H 6.237907 3.121977 4.320786 93 H 7.941390 2.819505 3.831169 94 H 6.793048 3.441009 2.606375 95 H 2.879274 8.110513 11.284279 96 H 2.460157 7.698214 9.550126 97 H 2.528220 9.408044 10.109086 98 H 7.746401 2.626631 9.816872 99 H 6.006422 2.891948 10.070324 100 H 7.192309 3.701747 11.178003 101 H 2.291791 12.914772 10.898294 102 H 1.446634 12.322534 9.417727 103 H 2.176287 13.972403 9.432374 104 H 1.561878 12.092458 4.426330 105 H 2.337716 12.824539 2.962779 106 H 2.050901 13.830095 4.433953 107 H 7.055330 10.262082 0.746864 108 H 8.808864 10.425749 1.089283 109 H 7.766536 11.910097 1.078044 110 H 8.661297 11.371615 12.865514 111 H 7.841434 9.770960 12.592969 112 H 6.950358 11.143555 13.403309 113 H 5.882630 15.515398 11.210078 114 H 4.692731 15.585473 9.839716 115 H 5.787828 16.958810 10.116165 116 H 11.752241 17.652476 9.681199 117 H 13.193838 16.722827 10.223249 118 H 11.894468 17.046111 11.403672 119 H 11.789175 17.932995 3.877873 120 H 12.176688 16.522981 2.805255 121 H 13.269305 16.994554 4.177571 122 H 4.852676 15.377030 3.816166 123 H 5.977250 16.093892 2.626844 124 H 5.938509 16.708987 4.350437 125 H 12.642060 11.214161 0.557878 126 H 11.019837 11.906959 0.810587 127 H 11.773774 10.671971 1.975119 128 H 16.362209 15.245798 3.111524 129 H 17.365351 14.947426 4.583902 130 H 16.138324 16.267139 4.590069 131 H 16.297185 16.184952 9.565514 132 H 17.340016 14.714653 9.579295 133 H 16.364383 15.148491 11.042588 134 H 11.013611 10.757738 12.918151 135 H 11.493886 12.511907 12.923888 136 H 12.718377 11.205239 13.253504 137 H 17.488049 11.774252 9.935644 138 H 18.111452 10.127125 10.195842 139 H 16.808843 10.763641 11.285286 140 H 14.926220 4.137975 9.391240 141 H 13.957683 4.297074 10.912230 142 H 15.727328 4.698003 10.931625 143 H 14.971042 3.812554 4.594714 144 H 15.835322 4.660501 3.249662 145 H 14.017291 4.534934 3.241252 146 H 17.288918 11.817742 3.925776 147 H 17.345132 10.506661 2.713913 148 H 17.878414 10.194441 4.436611 149 H 11.322333 7.240505 0.779203 150 H 10.366952 8.721256 1.067680 151 H 9.526665 7.112128 1.079622 152 H 10.614511 1.732504 3.315263 153 H 11.401258 1.049404 4.785770 154 H 12.371016 1.992044 3.587957 155 H 12.042522 1.896770 10.610207 156 H 11.438519 1.026109 9.151899 157 H 10.276779 1.652859 10.388172 158 H 11.216887 8.288860 12.602282 159 H 10.494962 6.815805 13.412937 160 H 9.424157 8.157600 12.863257 ---------------------------------------------------------------------- Energy is -20.174137298 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 3.624 4.544 Dihedral: 7 39 9 40 -5.523 -5.496 Dihedral: 40 9 31 10 4.809 5.258 Dihedral: 10 31 23 28 -5.344 -5.341 Dihedral: 28 23 12 14 4.326 4.829 Dihedral: 14 12 6 13 -5.164 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 5 -18978.3565473 -0.1035869 0.031955 0.096922 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.049616Ha -19.8672064Ha 1.50E-02 5.2m 1 Ef -18978.049465Ha -19.8670550Ha 1.17E-02 5.2m 2 Ef -18978.057225Ha -19.8748148Ha 2.74E-03 5.3m 3 Ef -18978.056641Ha -19.8742308Ha 1.04E-03 5.3m 4 Ef -18978.056508Ha -19.8740978Ha 4.70E-04 5.4m 5 Ef -18978.056488Ha -19.8740784Ha 1.96E-04 5.4m 6 Ef -18978.056498Ha -19.8740877Ha 9.70E-05 5.5m 7 Ef -18978.056501Ha -19.8740909Ha 5.32E-05 5.5m 8 Ef -18978.056504Ha -19.8740935Ha 2.73E-05 5.6m 9 Ef -18978.056506Ha -19.8740957Ha 1.53E-05 5.6m 10 Ef -18978.056507Ha -19.8740974Ha 6.50E-06 5.7m 11 Ef -18978.056508Ha -19.8740983Ha 3.64E-06 5.7m 12 Ef -18978.056509Ha -19.8740989Ha 2.05E-06 5.8m 13 Ef -18978.056509Ha -19.8740993Ha 9.56E-07 5.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15129Ha -4.117eV Energy of Lowest Unoccupied Molecular Orbital: -0.11241Ha -3.059eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.111203 20.048442 17.618040 0.004568 0.002577 0.000073 df S 14.200077 21.965000 21.005926 -0.001877 -0.025212 -0.006609 df Au 16.235441 19.888331 8.918578 -0.000253 -0.010537 0.005575 df S 13.705733 19.629941 5.442008 0.006260 0.023255 0.005186 df Au 18.017368 24.334874 13.251995 -0.000810 0.007617 0.000211 df Au 21.944105 26.389001 15.996521 0.000444 -0.005012 -0.003781 df Au 13.649874 25.045128 10.500821 0.001077 -0.004736 0.003531 df Au 14.630645 15.418986 13.172925 -0.005516 -0.004088 0.000547 df Au 10.826141 17.774430 15.843986 0.005453 0.004396 -0.004285 df Au 16.249122 11.264046 10.493329 0.002790 0.002901 0.002703 df Au 23.195656 22.417486 13.279385 0.003995 0.003641 0.003546 df Au 27.030830 20.529122 15.774445 -0.000873 -0.002517 -0.009610 df Au 22.130737 26.593805 10.842367 -0.002360 -0.000504 0.009074 df Au 26.872195 20.418014 10.613513 -0.004330 0.002684 0.003795 df Au 13.649465 20.844260 13.170639 0.000731 0.001962 -0.000074 df S 8.929199 15.895676 19.240109 -0.005698 0.003131 -0.017514 df S 29.291376 19.329546 7.210113 0.005058 0.003668 0.019432 df Au 24.061723 16.937087 13.275082 0.005764 -0.002269 -0.000239 df Au 21.136630 20.611779 17.559055 0.000369 -0.004818 -0.005727 df S 23.583113 21.264879 21.018375 -0.014543 0.020113 -0.006335 df Au 21.206895 21.121489 8.695617 -0.002123 -0.006277 0.006862 df S 22.301620 23.905921 5.205377 0.003437 -0.008269 0.017166 df Au 23.884390 12.496676 16.026422 -0.002464 0.001439 -0.001950 df S 21.282224 30.647046 9.639029 0.006497 -0.010809 -0.007935 df S 21.213172 28.967357 19.368028 0.006256 0.003145 -0.018459 df Au 19.847511 13.385696 13.227664 -0.002385 -0.000563 0.000224 df S 26.648200 11.876474 19.302889 -0.001906 -0.019222 -0.020839 df Au 24.090523 12.268714 10.813811 0.000337 0.002462 0.004272 df S 28.129428 11.127935 9.597390 -0.014285 -0.006761 -0.007105 df S 30.879934 18.943474 16.920782 -0.009503 0.006191 0.010779 df Au 16.194719 11.025559 15.636836 -0.001945 0.001921 -0.009478 df S 12.816676 8.565109 16.760496 0.010894 0.002631 0.008523 df S 14.136480 9.753887 7.054101 0.000264 -0.007256 0.019071 df S 13.529989 27.713551 7.114905 -0.006710 0.000922 0.017631 df Au 19.158669 15.918939 17.645656 -0.000897 0.000429 -0.000263 df S 18.544163 13.267140 21.014025 0.022779 0.012003 -0.006639 df Au 19.591747 16.159619 8.932285 -0.002275 -0.001245 0.002842 df S 20.918681 13.944300 5.504373 -0.024776 -0.003744 0.005669 df Au 13.399440 25.141202 15.654550 0.002820 0.001396 -0.008774 df Au 10.571267 17.736251 10.692868 0.000492 -0.002155 0.006076 df S 7.572153 14.837815 9.391150 0.000821 0.016719 -0.007770 df S 12.934614 29.264542 16.850820 -0.003165 -0.012002 0.008272 df Au 10.563330 11.985865 18.207236 -0.000283 -0.002722 0.000590 df Au 10.636354 12.161638 7.948144 -0.001985 -0.001148 0.001651 df Au 17.011911 29.518405 18.329288 -0.002193 0.001752 0.000738 df Au 17.342939 29.565461 8.160783 0.001861 0.002391 -0.000411 df Au 29.111636 15.272178 18.302136 -0.000420 0.006032 0.004037 df Au 28.953910 15.099483 8.123435 0.001811 -0.001372 0.000813 df Au 20.520439 9.915718 6.876724 -0.007557 -0.009566 0.010020 df S 20.618233 6.338579 9.066223 0.024084 0.001660 0.005732 df Au 20.846768 6.922457 13.182090 -0.000072 0.006755 0.001729 df Au 20.291066 9.721614 19.488684 0.006379 -0.007356 -0.011378 df S 21.290697 6.339322 17.271141 -0.026302 -0.004907 -0.003075 df Au 26.029154 24.687083 7.028054 0.009816 -0.006109 0.011347 df S 28.962657 26.662957 9.244010 -0.011730 0.019928 0.004854 df Au 28.374175 26.616838 13.375340 -0.006736 -0.004756 -0.003176 df Au 25.956546 24.539047 19.695506 -0.001749 0.011750 -0.008596 df S 28.434108 27.131002 17.534655 0.017614 -0.015252 -0.008577 df Au 10.453253 22.017183 6.799768 -0.002237 0.011611 0.008882 df S 7.264178 23.679241 8.947386 -0.011876 -0.020752 0.007786 df Au 7.489741 23.194375 13.106001 0.007554 -0.002001 0.001855 df Au 10.271985 22.182380 19.475445 -0.009365 -0.004677 -0.010908 df S 6.872024 23.043336 17.239687 0.004219 0.022719 -0.005765 df Au 18.907499 18.903201 13.246229 -0.000080 -0.000280 -0.000111 df C 5.441493 16.039269 7.049376 0.003154 -0.001547 -0.003104 df C 13.310891 6.456813 6.913484 -0.003315 -0.000873 0.002860 df C 5.518671 15.862276 19.356483 -0.001907 -0.002313 -0.002984 df C 13.199740 6.276829 19.229821 0.001120 0.003697 0.002249 df C 4.194324 24.506010 18.533807 0.007922 -0.003821 -0.000995 df C 4.243436 24.253635 7.658827 0.006408 -0.001290 0.001386 df C 14.769553 20.498234 2.362863 -0.000187 0.001839 0.001553 df C 14.621618 20.477586 23.998277 -0.004204 -0.001064 -0.001102 df C 10.718599 30.038408 19.292992 0.002388 -0.003041 0.001791 df C 22.903268 31.920123 19.573982 -0.001228 0.002802 -0.002951 df C 23.139983 32.057653 7.183163 -0.001268 -0.004018 -0.001795 df C 10.997948 29.992697 6.939861 0.000227 0.002829 0.002857 df C 22.451254 21.708091 2.484847 0.004640 0.003993 -0.002054 df C 31.028351 28.918379 7.942456 -0.005576 -0.005751 0.000870 df C 31.080056 28.695760 18.807916 -0.006120 -0.003651 -0.001661 df C 22.304643 21.720410 24.098371 -0.000214 0.001641 -0.002322 df C 32.613400 20.359087 19.448016 -0.004604 -0.001772 0.001840 df C 27.984586 8.779622 19.540792 0.004326 -0.000118 -0.001924 df C 28.197134 8.671505 7.264867 -0.000324 0.003232 -0.003092 df C 32.554301 20.294038 7.110794 0.002207 -0.002391 0.003003 df C 19.735873 14.452338 2.383399 -0.001265 -0.000684 0.001223 df C 21.561793 3.489937 7.636455 -0.002857 0.005260 0.005025 df C 21.214880 3.363301 18.722741 0.000508 0.007250 -0.004699 df C 19.578363 14.441351 24.002489 0.002713 -0.002740 -0.000624 df H 4.719926 14.496000 5.876345 0.001542 -0.000822 0.000924 df H 6.201727 17.613459 5.949397 -0.000958 -0.000494 0.001857 df H 4.065230 16.661361 8.442770 0.017171 -0.009615 0.010842 df H 11.772719 5.889131 8.166700 0.001404 -0.000037 -0.000052 df H 15.019624 5.337521 7.245651 -0.001236 0.001396 -0.000649 df H 12.814774 6.459534 4.914756 0.007602 0.016826 0.002997 df H 5.394362 15.312111 21.335450 0.018008 0.004295 -0.003137 df H 4.635709 14.534857 18.045609 0.000318 0.001447 -0.000326 df H 4.794758 17.788080 19.096567 -0.001344 -0.000571 0.001002 df H 14.648359 4.967013 18.552569 -0.002017 0.002818 -0.003932 df H 11.335773 5.430030 19.064069 0.003365 0.012929 -0.012704 df H 13.596657 6.999324 21.127769 -0.000816 -0.001682 0.001551 df H 4.330906 24.406493 20.592970 0.002449 -0.001741 -0.000928 df H 2.702460 23.296298 17.806982 0.014772 -0.005630 -0.003975 df H 4.092597 26.426998 17.831535 0.007549 -0.008862 -0.002082 df H 2.925341 22.845844 8.357850 0.009230 0.002269 0.001984 df H 4.416016 24.234291 5.599931 0.003278 -0.000188 0.001307 df H 3.849784 26.144620 8.369545 0.012569 -0.003502 0.003648 df H 13.336539 19.402555 1.365245 -0.003232 -0.005340 0.018586 df H 16.652696 19.700761 2.065580 -0.001203 -0.001428 0.001949 df H 14.680950 22.525253 2.019252 -0.001496 -0.003359 0.003357 df H 16.386557 21.469141 24.360877 -0.007600 0.009883 -0.019773 df H 14.820340 18.440693 23.817788 0.000010 0.004799 -0.004304 df H 13.134485 21.057180 25.323992 -0.001870 0.001830 0.001065 df H 11.118402 29.313541 21.188831 -0.001139 0.001637 0.001287 df H 8.867176 29.441359 18.593603 0.003181 0.000732 -0.003120 df H 10.913563 32.077760 19.151856 0.009707 -0.009329 -0.012897 df H 22.205455 33.377946 18.293702 0.000849 -0.001738 -0.000133 df H 24.932180 31.581944 19.312068 0.000129 0.001705 0.001045 df H 22.487612 32.259179 21.561203 -0.005119 -0.017486 -0.003214 df H 22.291188 33.924299 7.292894 -0.006250 -0.011844 0.013118 df H 23.010135 31.216207 5.296953 0.000775 0.002169 -0.001606 df H 25.079982 32.105286 7.895200 -0.003393 -0.000397 0.003310 df H 9.177215 29.040287 7.218495 -0.000717 0.001432 -0.001070 df H 11.270216 30.453788 4.952575 0.010437 -0.014874 0.003294 df H 11.219741 31.594495 8.222546 -0.000530 -0.001513 0.000267 df H 23.942821 21.242055 1.077114 -0.006397 -0.019287 -0.014815 df H 20.797043 22.471496 1.523089 0.007115 0.015171 0.007385 df H 22.201270 20.085072 3.687094 0.013273 0.021995 0.013656 df H 30.919241 28.810774 5.881523 -0.001359 -0.001941 0.000788 df H 32.841484 28.264927 8.652195 -0.011582 -0.009507 0.003975 df H 30.506916 30.765236 8.667070 -0.003777 -0.009565 0.002118 df H 30.818628 30.604207 18.085787 -0.010779 -0.008001 -0.003700 df H 32.794730 27.810445 18.109132 -0.009667 -0.001443 -0.002015 df H 30.926226 28.626698 20.866473 -0.003224 -0.001443 -0.001480 df H 20.808228 20.327352 24.405316 0.001699 -0.001158 -0.002186 df H 21.708471 23.659979 24.441736 0.002813 -0.002810 -0.003647 df H 24.027106 21.182070 25.093010 0.004841 -0.003909 -0.018833 df H 33.042996 22.260795 18.778375 -0.003068 -0.005434 -0.005059 df H 34.263101 19.142998 19.302752 -0.013008 -0.003956 -0.013372 df H 31.756418 20.342061 21.330533 0.002423 -0.000013 0.001800 df H 28.213457 7.808242 17.738464 -0.001803 0.001399 0.002146 df H 26.389672 8.068609 20.629710 -0.004867 0.022322 -0.003483 df H 29.722507 8.871420 20.659941 0.000167 0.002286 0.000320 df H 28.292352 7.161504 8.656365 -0.000082 0.019071 0.010638 df H 29.926129 8.802011 6.137900 0.000073 0.001983 0.000887 df H 26.484188 8.568523 6.116244 0.000741 -0.000498 0.001842 df H 32.655150 22.338037 7.425044 0.000090 -0.001436 -0.000971 df H 32.825857 19.856200 5.118146 -0.018507 -0.001657 0.003030 df H 33.801724 19.256854 8.385650 -0.000513 0.001219 -0.000025 df H 21.386671 13.678170 1.426245 0.005674 0.000750 0.018179 df H 19.589286 16.485207 2.029109 0.001507 0.000247 0.000615 df H 17.984688 13.435167 2.020864 0.003793 0.000315 0.003661 df H 20.059621 3.249986 6.250331 -0.002721 0.011470 0.007646 df H 21.544187 1.983631 9.046589 -0.001088 0.003026 0.000599 df H 23.399590 3.749074 6.767478 -0.007528 0.006186 0.005050 df H 22.763741 3.561273 20.064754 -0.000931 0.011928 -0.007439 df H 21.616064 1.935952 17.292438 0.000035 0.005152 -0.000958 df H 19.404480 3.100380 19.644019 0.005249 0.008729 -0.005098 df H 21.215762 15.675487 23.832100 -0.004068 -0.001951 -0.003629 df H 19.835677 12.880306 25.343529 -0.001360 -0.002345 0.000667 df H 17.815527 15.441246 24.354366 -0.004295 -0.010988 -0.018840 df binding energy -20.2573566Ha -551.23095eV -12711.937kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.7448479Ha Electrostatic = -4.4587266Ha Exchange-correlation = 8.0235528Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3832572Ha ===================== Total DFT-D energy = -18978.4397667Ha Total Energy Binding E Time Iter Ef -18978.439767Ha -20.2573566Ha 6.0m 15 Df binding energy extrapolated to T=0K -20.2573566 Ha -551.23095 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 6 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.525682 10.609178 9.323066 2 S 7.514357 11.623378 11.115857 3 Au 8.591425 10.524452 4.719508 4 S 7.252761 10.387717 2.879787 5 Au 9.534380 12.877461 7.012654 6 Au 11.612320 13.964458 8.464995 7 Au 7.223202 13.253311 5.556795 8 Au 7.742204 8.159376 6.970811 9 Au 5.728947 9.405823 8.384277 10 Au 8.598665 5.960677 5.552831 11 Au 12.274612 11.862823 7.027148 12 Au 14.304099 10.863544 8.347477 13 Au 11.711082 14.072835 5.737533 14 Au 14.220153 10.804748 5.616429 15 Au 7.222986 11.030307 6.969602 16 S 4.725129 8.411629 10.181427 17 S 15.500329 10.228755 3.815427 18 Au 12.732915 8.962720 7.024871 19 Au 11.185023 10.907284 9.291852 20 S 12.479646 11.252889 11.122445 21 Au 11.222205 11.177011 4.601522 22 S 11.801509 12.650469 2.754567 23 Au 12.639075 6.612956 8.480817 24 S 11.262068 16.217718 5.100754 25 S 11.225527 15.328865 10.249119 26 Au 10.502850 7.083405 6.999778 27 S 14.101620 6.284759 10.214649 28 Au 12.748156 6.492324 5.722422 29 S 14.885452 5.888650 5.078720 30 S 16.340958 10.024455 8.954092 31 Au 8.569876 5.834475 8.274657 32 S 6.782293 4.532461 8.869272 33 S 7.480703 5.161535 3.732870 34 S 7.159762 14.665380 3.765045 35 Au 10.138331 8.423940 9.337679 36 S 9.813148 7.020668 11.120143 37 Au 10.367506 8.551302 4.726762 38 S 11.069689 7.379006 2.912789 39 Au 7.090679 13.304151 8.284031 40 Au 5.594074 9.385620 5.658422 41 S 4.007011 7.851834 4.969583 42 S 6.844703 15.486129 8.917070 43 Au 5.589874 6.342647 9.634854 44 Au 5.628516 6.435662 4.205977 45 Au 9.002316 15.620467 9.699441 46 Au 9.177488 15.645368 4.318500 47 Au 15.405214 8.081689 9.685073 48 Au 15.321750 7.990302 4.298737 49 Au 10.858949 5.247172 3.639005 50 S 10.910699 3.354232 4.797639 51 Au 11.031634 3.663206 6.975662 52 Au 10.737570 5.144457 10.312968 53 S 11.266552 3.354625 9.139494 54 Au 13.774035 13.063842 3.719086 55 S 15.326378 14.109429 4.891719 56 Au 15.014967 14.085024 7.077925 57 Au 13.735612 12.985504 10.422413 58 S 15.046682 14.357108 9.278940 59 Au 5.531623 11.650992 3.598282 60 S 3.844037 12.530515 4.734753 61 Au 3.963400 12.273934 6.935397 62 Au 5.435701 11.738410 10.305962 63 S 3.636519 12.194008 9.122849 64 Au 10.005418 10.003143 7.009602 65 C 2.879514 8.487616 3.730369 66 C 7.043820 3.416799 3.658458 67 C 2.920355 8.393955 10.243010 68 C 6.985002 3.321555 10.175983 69 C 2.219541 12.968022 9.807668 70 C 2.245529 12.834471 4.052877 71 C 7.815711 10.847198 1.250373 72 C 7.737427 10.836272 12.699341 73 C 5.672038 15.895641 10.209411 74 C 12.119888 16.891401 10.358105 75 C 12.245152 16.964179 3.801166 76 C 5.819863 15.871452 3.672416 77 C 11.880692 11.487427 1.314925 78 C 16.419496 15.302947 4.202967 79 C 16.446857 15.185142 9.952720 80 C 11.803109 11.493946 12.752309 81 C 17.258268 10.773565 10.291447 82 C 14.808805 4.645976 10.340542 83 C 14.921281 4.588763 3.844402 84 C 17.226994 10.739142 3.762870 85 C 10.443774 7.647848 1.261240 86 C 11.410009 1.846795 4.041038 87 C 11.226431 1.779782 9.907648 88 C 10.360423 7.642034 12.701570 89 H 2.497678 7.670953 3.109628 90 H 3.281813 9.320641 3.148285 91 H 2.151227 8.816813 4.467721 92 H 6.229854 3.116394 4.321632 93 H 7.948043 2.824494 3.834234 94 H 6.781287 3.418238 2.600777 95 H 2.854574 8.102820 11.290234 96 H 2.453112 7.691515 9.549325 97 H 2.537276 9.413046 10.105468 98 H 7.751578 2.628430 9.817597 99 H 5.998633 2.873448 10.088271 100 H 7.195041 3.703883 11.180334 101 H 2.291817 12.915360 10.897330 102 H 1.430080 12.327870 9.423049 103 H 2.165709 13.984565 9.436042 104 H 1.548024 12.089500 4.422784 105 H 2.336855 12.824234 2.963356 106 H 2.037218 13.835137 4.428973 107 H 7.057393 10.267390 0.722456 108 H 8.812227 10.425194 1.093058 109 H 7.768824 11.919850 1.068542 110 H 8.671393 11.360980 12.891221 111 H 7.842586 9.758394 12.603831 112 H 6.950470 11.142980 13.400879 113 H 5.883605 15.512058 11.212646 114 H 4.692307 15.579696 9.839311 115 H 5.775209 16.974820 10.134726 116 H 11.750621 17.662848 9.680610 117 H 13.193541 16.712445 10.219506 118 H 11.899932 17.070822 11.409697 119 H 11.795988 17.951966 3.859233 120 H 12.176439 16.518905 2.803027 121 H 13.271755 16.989386 4.177960 122 H 4.856373 15.367458 3.819863 123 H 5.963941 16.115450 2.620790 124 H 5.937231 16.719087 4.351184 125 H 12.669995 11.240811 0.569984 126 H 11.005321 11.891403 0.805984 127 H 11.748406 10.628562 1.951126 128 H 16.361758 15.246005 3.112368 129 H 17.378965 14.957155 4.578544 130 H 16.143565 16.280262 4.586416 131 H 16.308516 16.195049 9.570586 132 H 17.354224 14.716654 9.582940 133 H 16.365454 15.148596 11.042062 134 H 11.011240 10.756771 12.914737 135 H 11.487628 12.520322 12.934010 136 H 12.714597 11.209069 13.278649 137 H 17.485600 11.779905 9.937088 138 H 18.131252 10.130038 10.214577 139 H 16.804773 10.764555 11.287632 140 H 14.929918 4.131944 9.386791 141 H 13.964813 4.269724 10.916772 142 H 15.728473 4.694553 10.932770 143 H 14.971668 3.789705 4.580751 144 H 15.836225 4.657823 3.248037 145 H 14.014829 4.534267 3.236577 146 H 17.280361 11.820780 3.929164 147 H 17.370696 10.507448 2.708406 148 H 17.887102 10.190288 4.437495 149 H 11.317339 7.238176 0.754736 150 H 10.366204 8.723596 1.073758 151 H 9.517087 7.109584 1.069395 152 H 10.615094 1.719818 3.307533 153 H 11.400693 1.049692 4.787249 154 H 12.382530 1.983924 3.581195 155 H 12.046053 1.884545 10.617811 156 H 11.438728 1.024462 9.150764 157 H 10.268409 1.640651 10.395167 158 H 11.226898 8.295110 12.611404 159 H 10.496588 6.815964 13.411218 160 H 9.427571 8.171156 12.887776 ---------------------------------------------------------------------- Energy is -20.257356602 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 3.408 4.544 Dihedral: 7 39 9 40 -5.513 -5.496 Dihedral: 40 9 31 10 4.607 5.258 Dihedral: 10 31 23 28 -5.378 -5.341 Dihedral: 28 23 12 14 4.209 4.829 Dihedral: 14 12 6 13 -5.195 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 6 -18978.4397667 -0.0832193 0.026302 0.096981 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.120738Ha -19.9383279Ha 1.49E-02 6.1m 1 Ef -18978.120096Ha -19.9376856Ha 1.16E-02 6.2m 2 Ef -18978.127834Ha -19.9454239Ha 2.58E-03 6.2m 3 Ef -18978.127327Ha -19.9449170Ha 1.07E-03 6.3m 4 Ef -18978.127185Ha -19.9447752Ha 4.19E-04 6.3m 5 Ef -18978.127178Ha -19.9447677Ha 1.62E-04 6.4m 6 Ef -18978.127186Ha -19.9447759Ha 9.14E-05 6.4m 7 Ef -18978.127187Ha -19.9447773Ha 5.06E-05 6.5m 8 Ef -18978.127189Ha -19.9447793Ha 2.38E-05 6.5m 9 Ef -18978.127191Ha -19.9447811Ha 1.53E-05 6.6m 10 Ef -18978.127193Ha -19.9447826Ha 8.28E-06 6.6m 11 Ef -18978.127194Ha -19.9447839Ha 4.77E-06 6.7m 12 Ef -18978.127195Ha -19.9447850Ha 2.73E-06 6.7m 13 Ef -18978.127196Ha -19.9447857Ha 1.33E-06 6.8m 14 Ef -18978.127196Ha -19.9447859Ha 7.70E-07 6.8m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15132Ha -4.118eV Energy of Lowest Unoccupied Molecular Orbital: -0.11279Ha -3.069eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.080652 20.045406 17.601994 0.002096 0.001716 -0.004944 df S 14.245070 22.053428 21.037326 0.000114 -0.018113 -0.006204 df Au 16.228334 19.925539 8.934055 -0.001688 -0.008114 0.011656 df S 13.697718 19.532959 5.411728 0.005777 0.016037 0.004395 df Au 18.022066 24.305296 13.251295 -0.000216 0.005462 0.000192 df Au 21.949063 26.389226 16.000783 0.001713 -0.006163 -0.004598 df Au 13.645035 25.044424 10.497502 0.000351 -0.006490 0.004874 df Au 14.652077 15.436158 13.171197 -0.004195 -0.002547 0.000413 df Au 10.818199 17.774073 15.847758 0.005811 0.006065 -0.005837 df Au 16.253666 11.260738 10.492926 0.004574 0.003100 0.004145 df Au 23.175130 22.401105 13.271497 0.001110 0.001699 0.003568 df Au 27.025404 20.545050 15.801187 -0.002515 -0.000932 -0.007480 df Au 22.143009 26.589304 10.817148 -0.001035 -0.002507 0.007635 df Au 26.872363 20.419517 10.609307 -0.005960 0.004425 0.005321 df Au 13.658363 20.833850 13.168952 0.003827 0.000244 -0.000339 df S 8.939227 15.940684 19.315708 -0.003981 0.008877 -0.012381 df S 29.266338 19.378537 7.130239 0.001595 0.008904 0.014017 df Au 24.037636 16.944892 13.275669 0.003709 -0.002057 -0.000312 df Au 21.140775 20.634120 17.543066 0.001126 -0.002666 -0.011904 df S 23.623483 21.174829 21.050478 -0.012333 0.013870 -0.006009 df Au 21.234296 21.155409 8.678411 0.001085 -0.004434 0.007882 df S 22.251305 23.956280 5.156372 -0.000474 -0.001683 0.015940 df Au 23.883529 12.491802 16.031054 -0.004292 0.000838 -0.003627 df S 21.306022 30.695838 9.685971 0.009833 -0.008361 -0.003418 df S 21.245611 28.935551 19.444437 0.010410 -0.000987 -0.013368 df Au 19.855857 13.398684 13.228158 -0.001170 0.002733 0.000728 df S 26.599708 11.885029 19.382277 -0.007497 -0.016701 -0.016134 df Au 24.089111 12.258350 10.799937 -0.001136 0.002052 0.003247 df S 28.161464 11.093941 9.650166 -0.013148 -0.008513 -0.001298 df S 30.937542 18.970381 16.864510 -0.006400 0.010017 0.004802 df Au 16.210658 11.023038 15.662594 0.000305 0.002586 -0.007834 df S 12.804701 8.514422 16.711309 0.011969 -0.001352 0.003361 df S 14.194582 9.752133 6.975994 0.006998 -0.006837 0.013841 df S 13.508912 27.673540 7.039662 -0.009038 -0.003940 0.012429 df Au 19.165172 15.898525 17.631783 0.000626 -0.001201 -0.004704 df S 18.448791 13.258311 21.044196 0.016246 0.009859 -0.006346 df Au 19.598671 16.155496 8.951957 -0.002657 -0.002746 0.008669 df S 21.008272 13.979720 5.476182 -0.019265 -0.001398 0.005226 df Au 13.388247 25.129243 15.679347 0.002198 -0.000890 -0.007042 df Au 10.566597 17.744587 10.672687 0.000862 -0.000592 0.004391 df S 7.525558 14.825859 9.445253 -0.001285 0.016270 -0.001584 df S 12.896958 29.302084 16.801929 -0.007028 -0.011050 0.003203 df Au 10.552896 11.979589 18.212580 -0.002342 -0.003777 0.001372 df Au 10.634358 12.151647 7.930420 -0.003254 -0.002581 0.000409 df Au 17.010736 29.531424 18.335020 -0.002417 0.004245 0.001566 df Au 17.339911 29.576760 8.155384 0.001107 0.004350 -0.001231 df Au 29.141164 15.268741 18.296138 0.002274 0.004962 0.004872 df Au 28.964498 15.102444 8.108285 0.003905 -0.001660 -0.000345 df Au 20.535187 9.925256 6.840922 -0.009404 -0.009260 0.006523 df S 20.554227 6.311180 9.039769 0.024608 -0.000258 0.005819 df Au 20.847604 6.905043 13.176745 -0.000003 0.007004 0.001370 df Au 20.290160 9.718992 19.522715 0.008702 -0.006607 -0.008360 df S 21.368529 6.325524 17.287093 -0.026246 -0.007580 -0.003785 df Au 26.021992 24.699225 6.993120 0.011315 -0.008216 0.009268 df S 29.017916 26.625676 9.235532 -0.011563 0.020995 0.004598 df Au 28.395843 26.631476 13.383897 -0.005836 -0.004352 -0.002731 df Au 25.962407 24.519807 19.731194 -0.003233 0.013089 -0.005672 df S 28.404231 27.189985 17.557870 0.018072 -0.014972 -0.007696 df Au 10.454080 21.996474 6.764690 -0.001553 0.014016 0.006108 df S 7.274995 23.746858 8.925701 -0.011911 -0.020639 0.006935 df Au 7.466599 23.201047 13.100312 0.006695 -0.001804 0.001587 df Au 10.273692 22.189943 19.512318 -0.010275 -0.007036 -0.007799 df S 6.830674 22.989841 17.251588 0.003607 0.023130 -0.005748 df Au 18.908322 18.903570 13.247619 0.000217 -0.000231 0.000135 df C 5.423226 16.049858 7.049164 0.001420 0.000112 -0.004757 df C 13.307071 6.440873 6.902485 -0.003778 -0.003199 0.003110 df C 5.503583 15.859554 19.368242 -0.004102 -0.001932 -0.003052 df C 13.188899 6.254310 19.236871 0.001325 0.001444 0.003890 df C 4.162193 24.523324 18.535510 0.004157 -0.001812 -0.000218 df C 4.214138 24.258180 7.656186 0.002971 -0.000894 0.000865 df C 14.769859 20.502366 2.337115 0.000578 0.003286 -0.001125 df C 14.640773 20.468103 24.013362 -0.003280 -0.002816 0.000687 df C 10.704915 30.059417 19.301116 0.000537 -0.002050 0.003271 df C 22.908610 31.934675 19.585467 0.000120 0.004398 -0.002983 df C 23.146158 32.082546 7.175103 0.000010 -0.002454 -0.003119 df C 10.988692 30.004792 6.928446 -0.001511 0.003828 0.002886 df C 22.423658 21.669580 2.481617 0.002738 0.000579 -0.002688 df C 31.051292 28.942508 7.940942 -0.002944 -0.002970 0.000308 df C 31.107265 28.711049 18.811011 -0.003066 -0.001952 -0.001260 df C 22.303419 21.725051 24.125437 -0.001384 0.002738 0.000277 df C 32.640941 20.364780 19.457028 -0.002539 -0.000448 0.003990 df C 27.978400 8.763538 19.545695 0.004805 -0.003004 -0.002250 df C 28.197017 8.651533 7.264881 -0.000697 0.001248 -0.004456 df C 32.570466 20.298561 7.099415 0.004548 -0.001607 0.003182 df C 19.732758 14.448194 2.358570 -0.002590 -0.000546 -0.001347 df C 21.575019 3.466342 7.612126 -0.001419 0.002304 0.002882 df C 21.210898 3.332456 18.746699 0.000462 0.003358 -0.002289 df C 19.576743 14.461157 24.017038 0.003614 -0.000844 0.001270 df H 4.714579 14.497526 5.873199 0.001037 -0.001854 0.000171 df H 6.204212 17.616904 5.941452 -0.000929 0.001346 -0.000038 df H 4.019278 16.686722 8.411646 0.015561 -0.008957 0.011003 df H 11.760966 5.881739 8.167134 -0.001824 -0.002520 0.001014 df H 15.030591 5.343654 7.250803 0.000451 0.002296 -0.000086 df H 12.790702 6.410150 4.904607 0.006278 0.016025 0.001313 df H 5.341107 15.297238 21.346243 0.017034 0.002950 -0.001455 df H 4.626027 14.524826 18.045664 -0.002558 -0.001041 -0.001493 df H 4.809379 17.796051 19.090257 0.000151 0.000733 0.000431 df H 14.657790 4.966937 18.557287 -0.000913 0.003817 -0.004769 df H 11.322469 5.391111 19.102513 0.000634 0.011472 -0.011959 df H 13.601247 7.003882 21.128709 -0.000105 -0.001527 0.004010 df H 4.328385 24.409151 20.592467 0.003573 -0.002437 -0.000939 df H 2.664479 23.309926 17.818764 0.014155 -0.006980 -0.004235 df H 4.070252 26.452296 17.839112 0.006384 -0.006668 -0.002071 df H 2.897069 22.839803 8.350583 0.006875 0.001414 0.001936 df H 4.411428 24.234047 5.599480 0.004426 -0.000353 0.001562 df H 3.817764 26.154759 8.358598 0.012841 -0.002131 0.003814 df H 13.343286 19.415825 1.312032 -0.004501 -0.006102 0.017691 df H 16.658618 19.701422 2.069218 -0.000348 -0.002258 0.003439 df H 14.685787 22.541187 2.002785 -0.001340 0.000047 0.000886 df H 16.408255 21.444000 24.417157 -0.006595 0.010475 -0.018942 df H 14.821792 18.419254 23.837407 0.000584 0.000930 -0.002071 df H 13.136635 21.054468 25.319436 -0.002644 0.002410 0.000651 df H 11.120825 29.307333 21.190359 -0.001280 0.001003 0.003685 df H 8.863569 29.432226 18.595897 0.003378 -0.000798 -0.004167 df H 10.885633 32.108739 19.191303 0.009703 -0.006263 -0.011857 df H 22.202796 33.393375 18.293841 0.000200 0.002153 -0.001231 df H 24.931670 31.564974 19.305482 0.000464 -0.000233 0.000460 df H 22.500869 32.311779 21.572156 -0.005842 -0.016059 -0.001591 df H 22.307763 33.962185 7.253057 -0.007229 -0.009063 0.012293 df H 23.009017 31.208467 5.296343 0.001103 0.001414 -0.004065 df H 25.086796 32.098076 7.892709 -0.003082 -0.001836 0.004376 df H 9.183335 29.024769 7.224962 -0.000425 -0.000495 -0.000395 df H 11.240547 30.499166 4.941458 0.010487 -0.013246 0.001642 df H 11.218273 31.609196 8.222473 -0.001043 0.002297 0.001376 df H 23.988576 21.299238 1.109911 -0.000034 -0.017078 -0.016408 df H 20.769542 22.434053 1.509417 0.004639 0.016101 0.008423 df H 22.151919 20.002287 3.637920 0.009748 0.014847 0.013187 df H 30.920033 28.813098 5.881987 -0.002136 -0.002793 0.000811 df H 32.871898 28.288525 8.640339 -0.010394 -0.010470 0.004190 df H 30.518168 30.792792 8.659540 -0.003447 -0.007525 0.002038 df H 30.845679 30.626045 18.096939 -0.011503 -0.006651 -0.003920 df H 32.823834 27.814901 18.116570 -0.007254 -0.001508 -0.001951 df H 30.931081 28.628353 20.867179 -0.004344 -0.002088 -0.001808 df H 20.803131 20.327143 24.402420 0.001401 -0.002105 -0.003673 df H 21.697082 23.673561 24.459382 0.001396 0.000288 -0.001099 df H 24.016152 21.191609 25.147523 0.006328 -0.004355 -0.017816 df H 33.042318 22.274196 18.785247 -0.004410 -0.004732 -0.006213 df H 34.303489 19.151894 19.342954 -0.010457 -0.005600 -0.012491 df H 31.748509 20.343371 21.331166 0.001777 0.000403 0.004454 df H 28.220178 7.799263 17.730918 -0.000663 -0.001679 0.000059 df H 26.404871 8.007984 20.639303 -0.005130 0.020677 -0.002446 df H 29.723405 8.864116 20.660912 0.001260 0.002159 0.001168 df H 28.293206 7.110605 8.625690 0.000251 0.017358 0.010671 df H 29.926889 8.796102 6.134981 0.000957 0.002039 0.000312 df H 26.480542 8.568315 6.108333 -0.000797 -0.001366 -0.000016 df H 32.642425 22.343811 7.430982 -0.001692 -0.000475 -0.000389 df H 32.880761 19.859273 5.108066 -0.017257 -0.002481 0.001410 df H 33.813677 19.250457 8.386098 0.003148 -0.000353 0.001071 df H 21.373179 13.674491 1.373376 0.007048 -0.000224 0.017086 df H 19.586721 16.488427 2.037336 0.001820 0.001189 0.002390 df H 17.968348 13.431892 2.003052 0.000895 -0.001039 0.001099 df H 20.063645 3.220323 6.231966 -0.004553 0.011926 0.007562 df H 21.544504 1.981214 9.047975 -0.001695 0.003215 0.001802 df H 23.422746 3.731318 6.753319 -0.005448 0.005683 0.003889 df H 22.769260 3.531688 20.082770 0.000749 0.012990 -0.007379 df H 21.616235 1.928658 17.291928 0.000408 0.005745 -0.002208 df H 19.388099 3.074543 19.658500 0.003256 0.007426 -0.003723 df H 21.233208 15.685562 23.848539 -0.001199 0.000345 -0.001661 df H 19.839361 12.883067 25.340363 -0.001327 -0.003394 0.000413 df H 17.825007 15.471377 24.408004 -0.005458 -0.010501 -0.018064 df binding energy -20.3268556Ha -553.12212eV -12755.549kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.2876206Ha Electrostatic = -4.8584312Ha Exchange-correlation = 7.8953435Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3820696Ha ===================== Total DFT-D energy = -18978.5092656Ha Total Energy Binding E Time Iter Ef -18978.509266Ha -20.3268556Ha 7.0m 16 Df binding energy extrapolated to T=0K -20.3268556 Ha -553.12212 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 7 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.509514 10.607572 9.314574 2 S 7.538167 11.670172 11.132474 3 Au 8.587665 10.544141 4.727698 4 S 7.248520 10.336397 2.863763 5 Au 9.536867 12.861809 7.012283 6 Au 11.614944 13.964577 8.467250 7 Au 7.220641 13.252938 5.555039 8 Au 7.753545 8.168463 6.969897 9 Au 5.724744 9.405634 8.386272 10 Au 8.601070 5.958926 5.552617 11 Au 12.263751 11.854154 7.022974 12 Au 14.301228 10.871972 8.361628 13 Au 11.717575 14.070454 5.724188 14 Au 14.220242 10.805543 5.614203 15 Au 7.227694 11.024799 6.968709 16 S 4.730435 8.435447 10.221432 17 S 15.487079 10.254680 3.773160 18 Au 12.720169 8.966851 7.025181 19 Au 11.187216 10.919106 9.283391 20 S 12.501009 11.205237 11.139433 21 Au 11.236705 11.194961 4.592418 22 S 11.774884 12.677117 2.728634 23 Au 12.638619 6.610377 8.483268 24 S 11.274661 16.243538 5.125595 25 S 11.242693 15.312034 10.289553 26 Au 10.507267 7.090278 7.000040 27 S 14.075959 6.289286 10.256659 28 Au 12.747409 6.486840 5.715081 29 S 14.902405 5.870661 5.106648 30 S 16.371442 10.038693 8.924314 31 Au 8.578311 5.833140 8.288288 32 S 6.775956 4.505638 8.843244 33 S 7.511449 5.160607 3.691537 34 S 7.148608 14.644207 3.725229 35 Au 10.141772 8.413137 9.330338 36 S 9.762680 7.015996 11.136109 37 Au 10.371170 8.549120 4.737172 38 S 11.117099 7.397749 2.897871 39 Au 7.084755 13.297823 8.297153 40 Au 5.591602 9.390031 5.647743 41 S 3.982354 7.845507 4.998213 42 S 6.824776 15.505995 8.891198 43 Au 5.584352 6.339325 9.637682 44 Au 5.627460 6.430375 4.196598 45 Au 9.001694 15.627357 9.702475 46 Au 9.175886 15.651347 4.315644 47 Au 15.420840 8.079870 9.681899 48 Au 15.327352 7.991869 4.290719 49 Au 10.866753 5.252219 3.620060 50 S 10.876828 3.339732 4.783640 51 Au 11.032077 3.653992 6.972833 52 Au 10.737090 5.143069 10.330976 53 S 11.307738 3.347323 9.147936 54 Au 13.770245 13.070267 3.700600 55 S 15.355620 14.089701 4.887233 56 Au 15.026433 14.092770 7.082453 57 Au 13.738714 12.975323 10.441298 58 S 15.030872 14.388321 9.291224 59 Au 5.532061 11.640033 3.579720 60 S 3.849761 12.566296 4.723278 61 Au 3.951154 12.277465 6.932387 62 Au 5.436604 11.742412 10.325474 63 S 3.614637 12.165700 9.129147 64 Au 10.005853 10.003338 7.010338 65 C 2.869848 8.493219 3.730257 66 C 7.041798 3.408363 3.652638 67 C 2.912371 8.392515 10.249232 68 C 6.979265 3.309639 10.179714 69 C 2.202538 12.977184 9.808570 70 C 2.230026 12.836876 4.051479 71 C 7.815873 10.849385 1.236748 72 C 7.747564 10.831254 12.707324 73 C 5.664797 15.906758 10.213711 74 C 12.122714 16.899102 10.364183 75 C 12.248419 16.977352 3.796901 76 C 5.814966 15.877852 3.666376 77 C 11.866089 11.467048 1.313215 78 C 16.431636 15.315716 4.202166 79 C 16.461256 15.193233 9.954358 80 C 11.802461 11.496402 12.766631 81 C 17.272842 10.776577 10.296216 82 C 14.805532 4.637464 10.343136 83 C 14.921219 4.578194 3.844409 84 C 17.235548 10.741536 3.756849 85 C 10.442126 7.645655 1.248101 86 C 11.417008 1.834309 4.028164 87 C 11.224324 1.763460 9.920326 88 C 10.359566 7.652515 12.709269 89 H 2.494848 7.671760 3.107963 90 H 3.283128 9.322464 3.144081 91 H 2.126910 8.830233 4.451252 92 H 6.223635 3.112482 4.321861 93 H 7.953846 2.827740 3.836960 94 H 6.768548 3.392106 2.595406 95 H 2.826392 8.094950 11.295945 96 H 2.447988 7.686207 9.549354 97 H 2.545014 9.417265 10.102129 98 H 7.756568 2.628390 9.820094 99 H 5.991593 2.852853 10.108615 100 H 7.197470 3.706295 11.180831 101 H 2.290483 12.916766 10.897064 102 H 1.409982 12.335082 9.429284 103 H 2.153885 13.997952 9.440051 104 H 1.533063 12.086303 4.418938 105 H 2.334427 12.824105 2.963117 106 H 2.020274 13.840502 4.423180 107 H 7.060963 10.274412 0.694297 108 H 8.815361 10.425543 1.094983 109 H 7.771384 11.928283 1.059828 110 H 8.682875 11.347676 12.921003 111 H 7.843355 9.747050 12.614212 112 H 6.951608 11.141544 13.398468 113 H 5.884887 15.508773 11.213455 114 H 4.690399 15.574863 9.840525 115 H 5.760429 16.991213 10.155600 116 H 11.749214 17.671013 9.680684 117 H 13.193272 16.703465 10.216021 118 H 11.906947 17.098657 11.415493 119 H 11.804760 17.972014 3.838152 120 H 12.175847 16.514810 2.802704 121 H 13.275361 16.985570 4.176641 122 H 4.859612 15.359246 3.823285 123 H 5.948242 16.139464 2.614907 124 H 5.936454 16.726866 4.351145 125 H 12.694208 11.271071 0.587340 126 H 10.990768 11.871590 0.798749 127 H 11.722291 10.584755 1.925104 128 H 16.362177 15.247235 3.112613 129 H 17.395059 14.969643 4.572270 130 H 16.149519 16.294844 4.582431 131 H 16.322830 16.206605 9.576488 132 H 17.369625 14.719012 9.586876 133 H 16.368023 15.149472 11.042436 134 H 11.008543 10.756661 12.913204 135 H 11.481601 12.527509 12.943347 136 H 12.708800 11.214116 13.307496 137 H 17.485242 11.786997 9.940725 138 H 18.152625 10.134746 10.235851 139 H 16.800587 10.765249 11.287967 140 H 14.933475 4.127192 9.382798 141 H 13.972856 4.237643 10.921849 142 H 15.728949 4.690688 10.933284 143 H 14.972120 3.762770 4.564519 144 H 15.836628 4.654697 3.246492 145 H 14.012899 4.534157 3.232391 146 H 17.273627 11.823836 3.932307 147 H 17.399749 10.509075 2.703072 148 H 17.893427 10.186903 4.437732 149 H 11.310199 7.236229 0.726759 150 H 10.364846 8.725300 1.078112 151 H 9.508440 7.107851 1.059969 152 H 10.617224 1.704122 3.297815 153 H 11.400860 1.048413 4.787982 154 H 12.394783 1.974528 3.573702 155 H 12.048973 1.868889 10.627344 156 H 11.438819 1.020602 9.150494 157 H 10.259740 1.626978 10.402830 158 H 11.236130 8.300442 12.620103 159 H 10.498538 6.817426 13.409543 160 H 9.432587 8.187100 12.916160 ---------------------------------------------------------------------- Energy is -20.326855589 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 3.213 4.544 Dihedral: 7 39 9 40 -5.508 -5.496 Dihedral: 40 9 31 10 4.393 5.258 Dihedral: 10 31 23 28 -5.428 -5.341 Dihedral: 28 23 12 14 4.092 4.829 Dihedral: 14 12 6 13 -5.250 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 7 -18978.5092656 -0.0694990 0.026246 0.093311 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.183140Ha -20.0007299Ha 1.48E-02 7.1m 1 Ef -18978.182476Ha -20.0000660Ha 1.16E-02 7.2m 2 Ef -18978.190193Ha -20.0077827Ha 2.45E-03 7.2m 3 Ef -18978.189723Ha -20.0073134Ha 1.06E-03 7.3m 4 Ef -18978.189581Ha -20.0071708Ha 4.05E-04 7.3m 5 Ef -18978.189584Ha -20.0071737Ha 1.61E-04 7.4m 6 Ef -18978.189588Ha -20.0071775Ha 9.51E-05 7.4m 7 Ef -18978.189592Ha -20.0071821Ha 4.94E-05 7.5m 8 Ef -18978.189595Ha -20.0071847Ha 2.24E-05 7.5m 9 Ef -18978.189596Ha -20.0071858Ha 1.31E-05 7.6m 10 Ef -18978.189597Ha -20.0071871Ha 7.87E-06 7.6m 11 Ef -18978.189598Ha -20.0071883Ha 3.63E-06 7.6m 12 Ef -18978.189599Ha -20.0071889Ha 2.00E-06 7.7m 13 Ef -18978.189599Ha -20.0071893Ha 1.23E-06 7.7m 14 Ef -18978.189600Ha -20.0071895Ha 6.88E-07 7.8m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15132Ha -4.118eV Energy of Lowest Unoccupied Molecular Orbital: -0.11315Ha -3.079eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.053427 20.042143 17.594827 0.000251 0.000477 -0.008715 df S 14.284513 22.140423 21.069980 0.000287 -0.011154 -0.006237 df Au 16.224165 19.962980 8.935189 -0.002815 -0.005991 0.015280 df S 13.686861 19.439649 5.381877 0.005081 0.009931 0.004393 df Au 18.026003 24.276409 13.250541 0.000336 0.003331 0.000161 df Au 21.951777 26.392861 16.008455 0.002755 -0.006499 -0.004971 df Au 13.641244 25.047774 10.490105 -0.000425 -0.007444 0.005599 df Au 14.673357 15.452266 13.169453 -0.002885 -0.001114 0.000202 df Au 10.808144 17.769407 15.856379 0.005461 0.007145 -0.006495 df Au 16.254749 11.256304 10.488606 0.005786 0.002943 0.005184 df Au 23.158027 22.386613 13.261849 -0.001467 -0.000118 0.003000 df Au 27.024699 20.558232 15.828935 -0.003322 0.000360 -0.004767 df Au 22.153374 26.590312 10.790182 0.000115 -0.003833 0.005602 df Au 26.876759 20.417067 10.600624 -0.006767 0.005575 0.006010 df Au 13.661349 20.825594 13.167877 0.006148 -0.001239 -0.000263 df S 8.949604 15.970874 19.388741 -0.002126 0.012672 -0.007885 df S 29.245352 19.412622 7.052415 -0.001233 0.012095 0.009439 df Au 24.014862 16.953224 13.276469 0.001771 -0.001710 -0.000408 df Au 21.143197 20.654553 17.541728 0.001511 -0.000984 -0.015737 df S 23.666829 21.088553 21.083437 -0.009915 0.008492 -0.006140 df Au 21.255828 21.187740 8.656576 0.003288 -0.003349 0.008485 df S 22.209104 23.997811 5.101822 -0.002589 0.003529 0.013830 df Au 23.885920 12.487463 16.038991 -0.005707 0.000013 -0.005086 df S 21.318066 30.743906 9.727238 0.011547 -0.006332 0.000537 df S 21.264659 28.910735 19.518916 0.012564 -0.004007 -0.008751 df Au 19.863283 13.405972 13.227713 -0.000050 0.005320 0.001199 df S 26.565002 11.901392 19.461917 -0.010694 -0.012431 -0.011300 df Au 24.091000 12.247674 10.785975 -0.002521 0.001596 0.001849 df S 28.198676 11.070160 9.694296 -0.011150 -0.008349 0.003208 df S 30.991612 18.984565 16.814998 -0.004439 0.011799 0.000122 df Au 16.221556 11.017559 15.690041 0.001939 0.002930 -0.005465 df S 12.784712 8.472589 16.668505 0.012020 -0.003710 -0.000927 df S 14.237049 9.754872 6.899741 0.011238 -0.005705 0.009215 df S 13.497762 27.643886 6.966944 -0.010160 -0.007586 0.007707 df Au 19.169457 15.882121 17.625984 0.002173 -0.001976 -0.008177 df S 18.356172 13.245562 21.075947 0.010553 0.006520 -0.006089 df Au 19.607083 16.154802 8.959168 -0.002953 -0.003837 0.012290 df S 21.098433 14.011007 5.447352 -0.014191 0.000276 0.005675 df Au 13.376813 25.122734 15.705304 0.001495 -0.002726 -0.004713 df Au 10.560017 17.750123 10.652749 0.001206 0.000931 0.002358 df S 7.485606 14.804316 9.490523 -0.002152 0.014139 0.003221 df S 12.870812 29.342991 16.759446 -0.008964 -0.009752 -0.000971 df Au 10.546757 11.977260 18.215832 -0.003654 -0.004436 0.001558 df Au 10.636027 12.145342 7.914998 -0.003725 -0.003629 -0.000454 df Au 17.011366 29.538302 18.338434 -0.002404 0.005863 0.002005 df Au 17.337167 29.582480 8.152054 0.000466 0.005485 -0.001622 df Au 29.164774 15.264008 18.286405 0.004021 0.003694 0.004902 df Au 28.969765 15.106735 8.095657 0.005187 -0.001741 -0.000934 df Au 20.556498 9.939983 6.806767 -0.010702 -0.007677 0.002916 df S 20.478793 6.288162 9.011704 0.023809 -0.001169 0.006070 df Au 20.848310 6.884225 13.171220 -0.000099 0.007104 0.000717 df Au 20.281670 9.720153 19.556712 0.009835 -0.004674 -0.004788 df S 21.457116 6.320608 17.304808 -0.024762 -0.008294 -0.004660 df Au 26.006563 24.717611 6.956734 0.011315 -0.010145 0.006536 df S 29.075749 26.576476 9.224842 -0.011990 0.020267 0.004189 df Au 28.418806 26.647434 13.393188 -0.004739 -0.003758 -0.002133 df Au 25.971114 24.492251 19.765141 -0.005040 0.013273 -0.002728 df S 28.364254 27.253518 17.583541 0.017009 -0.014878 -0.006381 df Au 10.455351 21.966144 6.730889 0.000269 0.015069 0.002830 df S 7.293143 23.822275 8.901908 -0.010720 -0.019957 0.005813 df Au 7.441670 23.208184 13.094273 0.005446 -0.001770 0.001296 df Au 10.282686 22.203576 19.548498 -0.009221 -0.009108 -0.004394 df S 6.791385 22.924984 17.266405 0.004086 0.022486 -0.005099 df Au 18.908686 18.904029 13.248581 0.000549 -0.000093 0.000302 df C 5.407176 16.057984 7.053643 0.000937 0.001116 -0.005281 df C 13.306510 6.430625 6.890221 -0.003384 -0.004071 0.003416 df C 5.494605 15.858023 19.381030 -0.004938 -0.001389 -0.003458 df C 13.177922 6.234766 19.239257 0.001743 0.000251 0.004510 df C 4.133165 24.538713 18.536556 0.001027 0.000097 0.000262 df C 4.188234 24.262572 7.653646 0.000105 -0.000526 0.000554 df C 14.769067 20.502747 2.316746 0.001214 0.004007 -0.002165 df C 14.659626 20.462857 24.024985 -0.002703 -0.003913 0.001339 df C 10.693712 30.079112 19.305028 -0.000655 -0.001654 0.004006 df C 22.912152 31.943520 19.597910 0.001122 0.004719 -0.003233 df C 23.150603 32.105550 7.171031 0.000868 -0.001568 -0.003755 df C 10.982866 30.012290 6.916119 -0.002576 0.003930 0.003175 df C 22.398340 21.637028 2.480947 0.002275 -0.001709 -0.003029 df C 31.072032 28.964254 7.939829 -0.000782 -0.000281 -0.000297 df C 31.131643 28.724899 18.814323 -0.000424 -0.000654 -0.000935 df C 22.304251 21.726576 24.147659 -0.002108 0.003185 0.001340 df C 32.665990 20.369112 19.460712 -0.001422 0.000380 0.004779 df C 27.969069 8.753643 19.551897 0.004764 -0.004261 -0.002833 df C 28.197693 8.634272 7.269120 -0.001046 0.000330 -0.004891 df C 32.580033 20.303030 7.086794 0.005088 -0.000707 0.003500 df C 19.732763 14.444611 2.339094 -0.003492 -0.000326 -0.002516 df C 21.586875 3.445720 7.589738 0.000215 -0.000070 0.001105 df C 21.206981 3.305245 18.768132 -0.000346 -0.000247 -0.000117 df C 19.572080 14.478122 24.027696 0.004271 0.000193 0.001917 df H 4.709403 14.500981 5.870811 0.000629 -0.002696 -0.000533 df H 6.207091 17.617684 5.935744 -0.000915 0.003205 -0.002056 df H 3.968100 16.715399 8.375747 0.012704 -0.007672 0.010841 df H 11.754155 5.878745 8.165970 -0.004558 -0.004708 0.001854 df H 15.038954 5.346833 7.255099 0.001795 0.002485 0.000373 df H 12.765591 6.354949 4.895826 0.004736 0.014800 -0.000129 df H 5.281843 15.282778 21.355712 0.015637 0.001596 0.000064 df H 4.621312 14.518443 18.047692 -0.004991 -0.002970 -0.002268 df H 4.821295 17.801805 19.084695 0.000948 0.001833 -0.000074 df H 14.666157 4.963378 18.565518 0.000200 0.004092 -0.005067 df H 11.312150 5.349067 19.145039 -0.001925 0.009756 -0.010856 df H 13.604931 7.008945 21.124858 0.000496 -0.001469 0.006105 df H 4.322744 24.413789 20.592736 0.004503 -0.003068 -0.000606 df H 2.620723 23.328140 17.832569 0.012703 -0.008303 -0.004487 df H 4.046492 26.478122 17.847406 0.004734 -0.003821 -0.002041 df H 2.868531 22.834017 8.342700 0.003866 0.000352 0.001881 df H 4.403300 24.234198 5.597745 0.005357 -0.000482 0.001500 df H 3.779641 26.164371 8.345923 0.012582 -0.000533 0.003962 df H 13.353506 19.432663 1.252281 -0.005519 -0.006578 0.016384 df H 16.663600 19.704213 2.068938 0.000267 -0.002745 0.004382 df H 14.690976 22.552883 1.989200 -0.001085 0.003201 -0.001559 df H 16.431721 21.413528 24.480599 -0.005274 0.010671 -0.017496 df H 14.822253 18.402233 23.854855 0.001037 -0.002669 0.000201 df H 13.141007 21.049892 25.315214 -0.003071 0.002707 0.000123 df H 11.124016 29.301509 21.187314 -0.001529 0.000470 0.005697 df H 8.857718 29.425692 18.601672 0.003033 -0.002053 -0.004741 df H 10.853614 32.138703 19.234432 0.009529 -0.003252 -0.010569 df H 22.200775 33.402769 18.295705 -0.000220 0.005401 -0.001986 df H 24.930713 31.551292 19.299653 0.000956 -0.001474 -0.000050 df H 22.517490 32.369423 21.581902 -0.006401 -0.014284 -0.000174 df H 22.328558 34.000568 7.209105 -0.007928 -0.006166 0.011032 df H 23.006985 31.201064 5.300525 0.001453 0.000801 -0.006028 df H 25.094946 32.093967 7.886588 -0.002332 -0.002865 0.004974 df H 9.188858 29.012552 7.230571 -0.000440 -0.001834 0.000223 df H 11.206368 30.548160 4.931550 0.010299 -0.011296 0.000128 df H 11.218062 31.617892 8.220567 -0.001587 0.005346 0.002096 df H 24.024966 21.361189 1.152317 0.004566 -0.014061 -0.016276 df H 20.743367 22.388251 1.490390 0.002335 0.016222 0.009104 df H 22.103222 19.922579 3.584687 0.005996 0.008263 0.012503 df H 30.922838 28.817808 5.881770 -0.002771 -0.003509 0.000564 df H 32.905743 28.317904 8.626530 -0.008464 -0.011135 0.004386 df H 30.530489 30.821385 8.651366 -0.002880 -0.004756 0.001954 df H 30.878713 30.649408 18.109915 -0.011805 -0.004820 -0.004128 df H 32.853338 27.820040 18.124604 -0.004163 -0.001478 -0.001904 df H 30.939368 28.631809 20.869375 -0.005290 -0.002615 -0.001855 df H 20.797730 20.329111 24.403537 0.001130 -0.002699 -0.004630 df H 21.686919 23.683205 24.474120 -0.000003 0.003135 0.001418 df H 24.000674 21.203617 25.208432 0.007360 -0.004495 -0.016426 df H 33.045853 22.289149 18.796674 -0.005133 -0.003508 -0.006745 df H 34.345301 19.165132 19.387324 -0.007744 -0.006975 -0.011121 df H 31.740615 20.343963 21.326573 0.001229 0.000836 0.006761 df H 28.225842 7.794679 17.725623 0.000600 -0.004771 -0.001933 df H 26.422340 7.940031 20.648908 -0.005516 0.017969 -0.001088 df H 29.722509 8.856102 20.660323 0.002077 0.001969 0.001734 df H 28.293551 7.053777 8.590520 0.000517 0.014476 0.010400 df H 29.926234 8.789295 6.132558 0.001697 0.002084 -0.000239 df H 26.478964 8.569748 6.102610 -0.002267 -0.002243 -0.001931 df H 32.633498 22.348703 7.436176 -0.002696 0.000477 0.000140 df H 32.941456 19.864425 5.099224 -0.015460 -0.003332 -0.000107 df H 33.819421 19.246165 8.384879 0.006297 -0.001623 0.001928 df H 21.354987 13.672086 1.314520 0.007968 -0.001122 0.015652 df H 19.582879 16.489839 2.041714 0.002018 0.001909 0.003609 df H 17.955222 13.430729 1.988176 -0.001784 -0.002143 -0.001453 df H 20.071869 3.184834 6.210154 -0.006312 0.011991 0.007139 df H 21.546443 1.976594 9.047077 -0.002162 0.002734 0.002962 df H 23.445863 3.711683 6.738708 -0.002913 0.004733 0.002311 df H 22.772445 3.495064 20.104164 0.002552 0.013655 -0.006922 df H 21.615833 1.917556 17.293948 0.000892 0.005494 -0.003429 df H 19.372571 3.047007 19.673127 0.001099 0.005570 -0.001979 df H 21.247595 15.692651 23.863029 0.001518 0.002488 0.000393 df H 19.843600 12.888733 25.337428 -0.001225 -0.003960 0.000053 df H 17.838256 15.505574 24.468486 -0.006644 -0.009512 -0.016751 df binding energy -20.3878053Ha -554.78065eV -12793.796kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.9043824Ha Electrostatic = -5.1830319Ha Exchange-correlation = 7.7743024Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3806158Ha ===================== Total DFT-D energy = -18978.5702154Ha Total Energy Binding E Time Iter Ef -18978.570215Ha -20.3878053Ha 8.0m 16 Df binding energy extrapolated to T=0K -20.3878053 Ha -554.78065 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 8 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.495108 10.605845 9.310782 2 S 7.559039 11.716207 11.149753 3 Au 8.585458 10.563954 4.728298 4 S 7.242775 10.287019 2.847967 5 Au 9.538950 12.846523 7.011885 6 Au 11.616380 13.966501 8.471309 7 Au 7.218636 13.254711 5.551124 8 Au 7.764806 8.176987 6.968974 9 Au 5.719424 9.403165 8.390834 10 Au 8.601643 5.956579 5.550331 11 Au 12.254700 11.846485 7.017868 12 Au 14.300855 10.878948 8.376311 13 Au 11.723061 14.070987 5.709919 14 Au 14.222568 10.804246 5.609608 15 Au 7.229274 11.020430 6.968141 16 S 4.735927 8.451423 10.260080 17 S 15.475974 10.272717 3.731977 18 Au 12.708118 8.971260 7.025605 19 Au 11.188498 10.929919 9.282683 20 S 12.523947 11.159582 11.156874 21 Au 11.248100 11.212069 4.580863 22 S 11.752552 12.699095 2.699768 23 Au 12.639884 6.608081 8.487468 24 S 11.281035 16.268974 5.147433 25 S 11.252773 15.298902 10.328966 26 Au 10.511197 7.094135 6.999804 27 S 14.057594 6.297946 10.298803 28 Au 12.748408 6.481190 5.707692 29 S 14.922097 5.858076 5.130001 30 S 16.400055 10.046199 8.898114 31 Au 8.584078 5.830241 8.302812 32 S 6.765378 4.483501 8.820593 33 S 7.533922 5.162056 3.651186 34 S 7.142708 14.628514 3.686748 35 Au 10.144040 8.404457 9.327269 36 S 9.713668 7.009250 11.152911 37 Au 10.375621 8.548753 4.740988 38 S 11.164810 7.414305 2.882615 39 Au 7.078705 13.294378 8.310889 40 Au 5.588120 9.392961 5.637192 41 S 3.961212 7.834107 5.022168 42 S 6.810940 15.527642 8.868717 43 Au 5.581104 6.338093 9.639403 44 Au 5.628343 6.427038 4.188437 45 Au 9.002027 15.630996 9.704281 46 Au 9.174433 15.654374 4.313881 47 Au 15.433334 8.077365 9.676749 48 Au 15.330139 7.994140 4.284037 49 Au 10.878031 5.260012 3.601986 50 S 10.836911 3.327552 4.768788 51 Au 11.032451 3.642975 6.969909 52 Au 10.732598 5.143684 10.348966 53 S 11.354617 3.344722 9.157310 54 Au 13.762080 13.079996 3.681345 55 S 15.386224 14.063666 4.881576 56 Au 15.038584 14.101215 7.087370 57 Au 13.743322 12.960741 10.459262 58 S 15.009717 14.421941 9.304809 59 Au 5.532733 11.623983 3.561833 60 S 3.859365 12.606205 4.710687 61 Au 3.937962 12.281242 6.929191 62 Au 5.441363 11.749627 10.344620 63 S 3.593846 12.131379 9.136988 64 Au 10.006046 10.003581 7.010847 65 C 2.861355 8.497519 3.732627 66 C 7.041502 3.402940 3.646148 67 C 2.907620 8.391705 10.256000 68 C 6.973456 3.299296 10.180976 69 C 2.187177 12.985327 9.809123 70 C 2.216318 12.839200 4.050135 71 C 7.815453 10.849587 1.225969 72 C 7.757540 10.828477 12.713474 73 C 5.658869 15.917181 10.215781 74 C 12.124589 16.903783 10.370767 75 C 12.250772 16.989526 3.794746 76 C 5.811882 15.881820 3.659852 77 C 11.852691 11.449822 1.312860 78 C 16.442611 15.327223 4.201577 79 C 16.474156 15.200562 9.956111 80 C 11.802901 11.497209 12.778391 81 C 17.286097 10.778870 10.298165 82 C 14.800594 4.632228 10.346418 83 C 14.921577 4.569060 3.846653 84 C 17.240611 10.743901 3.750170 85 C 10.442129 7.643759 1.237795 86 C 11.423282 1.823397 4.016316 87 C 11.222251 1.749061 9.931668 88 C 10.357099 7.661492 12.714909 89 H 2.492109 7.673589 3.106699 90 H 3.284651 9.322877 3.141060 91 H 2.099828 8.845408 4.432254 92 H 6.220031 3.110898 4.321245 93 H 7.958272 2.829422 3.839233 94 H 6.755260 3.362894 2.590759 95 H 2.795031 8.087298 11.300956 96 H 2.445493 7.682829 9.550427 97 H 2.551320 9.420309 10.099186 98 H 7.760996 2.626506 9.824449 99 H 5.986132 2.830605 10.131118 100 H 7.199420 3.708974 11.178793 101 H 2.287498 12.919221 10.897206 102 H 1.386827 12.344720 9.436589 103 H 2.141311 14.011619 9.444440 104 H 1.517961 12.083241 4.414767 105 H 2.330126 12.824185 2.962199 106 H 2.000100 13.845589 4.416472 107 H 7.066371 10.283322 0.662679 108 H 8.817997 10.427021 1.094835 109 H 7.774130 11.934472 1.052639 110 H 8.695292 11.331551 12.954575 111 H 7.843598 9.738042 12.623446 112 H 6.953922 11.139123 13.396234 113 H 5.886576 15.505691 11.211844 114 H 4.687302 15.571405 9.843581 115 H 5.743485 17.007069 10.178423 116 H 11.748144 17.675984 9.681670 117 H 13.192765 16.696225 10.212936 118 H 11.915742 17.129161 11.420651 119 H 11.815764 17.992326 3.814894 120 H 12.174772 16.510892 2.804917 121 H 13.279673 16.983396 4.173403 122 H 4.862534 15.352782 3.826253 123 H 5.930155 16.165390 2.609664 124 H 5.936343 16.731468 4.350137 125 H 12.713464 11.303854 0.609780 126 H 10.976917 11.847352 0.788680 127 H 11.696521 10.542575 1.896935 128 H 16.363661 15.249727 3.112499 129 H 17.412969 14.985189 4.564963 130 H 16.156039 16.309975 4.578106 131 H 16.340311 16.218968 9.583354 132 H 17.385238 14.721731 9.591127 133 H 16.372408 15.151301 11.043598 134 H 11.005685 10.757702 12.913796 135 H 11.476224 12.532612 12.951147 136 H 12.700610 11.220471 13.339728 137 H 17.487112 11.794910 9.946772 138 H 18.174751 10.141751 10.259330 139 H 16.796410 10.765561 11.285537 140 H 14.936473 4.124767 9.379996 141 H 13.982100 4.201683 10.926932 142 H 15.728474 4.686448 10.932972 143 H 14.972303 3.732698 4.545908 144 H 15.836281 4.651095 3.245210 145 H 14.012064 4.534915 3.229362 146 H 17.268904 11.826424 3.935055 147 H 17.431868 10.511801 2.698393 148 H 17.896467 10.184632 4.437087 149 H 11.300572 7.234956 0.695614 150 H 10.362813 8.726047 1.080428 151 H 9.501495 7.107236 1.052097 152 H 10.621576 1.685342 3.286272 153 H 11.401887 1.045968 4.787507 154 H 12.407016 1.964138 3.565971 155 H 12.050659 1.849508 10.638665 156 H 11.438606 1.014727 9.151563 157 H 10.251523 1.612407 10.410570 158 H 11.243743 8.304193 12.627771 159 H 10.500781 6.820424 13.407989 160 H 9.439599 8.205197 12.948165 ---------------------------------------------------------------------- Energy is -20.387805324 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 3.057 4.544 Dihedral: 7 39 9 40 -5.519 -5.496 Dihedral: 40 9 31 10 4.191 5.258 Dihedral: 10 31 23 28 -5.499 -5.341 Dihedral: 28 23 12 14 3.978 4.829 Dihedral: 14 12 6 13 -5.329 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952479 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 8 -18978.5702154 -0.0609497 0.024762 0.097459 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.240728Ha -20.0583175Ha 1.47E-02 8.1m 1 Ef -18978.240302Ha -20.0578915Ha 1.15E-02 8.2m 2 Ef -18978.248026Ha -20.0656161Ha 2.39E-03 8.2m 3 Ef -18978.247531Ha -20.0651214Ha 1.06E-03 8.3m 4 Ef -18978.247402Ha -20.0649919Ha 4.94E-04 8.3m 5 Ef -18978.247393Ha -20.0649830Ha 2.02E-04 8.4m 6 Ef -18978.247401Ha -20.0649908Ha 1.00E-04 8.4m 7 Ef -18978.247407Ha -20.0649969Ha 5.22E-05 8.4m 8 Ef -18978.247412Ha -20.0650016Ha 2.70E-05 8.5m 9 Ef -18978.247413Ha -20.0650033Ha 1.47E-05 8.5m 10 Ef -18978.247415Ha -20.0650047Ha 7.93E-06 8.6m 11 Ef -18978.247415Ha -20.0650051Ha 3.91E-06 8.6m 12 Ef -18978.247415Ha -20.0650051Ha 2.58E-06 8.7m 13 Ef -18978.247415Ha -20.0650050Ha 1.68E-06 8.7m 14 Ef -18978.247415Ha -20.0650049Ha 9.56E-07 8.8m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15140Ha -4.120eV Energy of Lowest Unoccupied Molecular Orbital: -0.11353Ha -3.089eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.030597 20.039464 17.598018 -0.000955 -0.000796 -0.010907 df S 14.318356 22.222073 21.103839 -0.000677 -0.005573 -0.006225 df Au 16.223586 19.999639 8.921036 -0.003029 -0.004170 0.016556 df S 13.673243 19.353184 5.352248 0.003854 0.005203 0.004732 df Au 18.028835 24.249557 13.249763 0.000818 0.001440 0.000122 df Au 21.951835 26.399777 16.019614 0.003613 -0.006133 -0.004890 df Au 13.638993 25.055307 10.478509 -0.001166 -0.007600 0.005631 df Au 14.693634 15.466471 13.167878 -0.001679 0.000082 -0.000044 df Au 10.796667 17.760122 15.869731 0.004582 0.007653 -0.006427 df Au 16.252044 11.250953 10.479870 0.006494 0.002496 0.005941 df Au 23.145761 22.375066 13.251177 -0.003449 -0.001557 0.001871 df Au 27.028791 20.567714 15.855818 -0.003706 0.001512 -0.001719 df Au 22.161001 26.597308 10.762984 0.001013 -0.004305 0.003207 df Au 26.885462 20.410434 10.587568 -0.006779 0.006148 0.006089 df Au 13.657451 20.820238 13.167119 0.007374 -0.002356 0.000129 df S 8.959567 15.983814 19.456596 -0.000419 0.014320 -0.004580 df S 29.229683 19.429573 6.979042 -0.003350 0.013313 0.005764 df Au 23.994566 16.961743 13.277567 0.000126 -0.001238 -0.000526 df Au 21.143799 20.672323 17.556236 0.001441 0.000274 -0.017197 df S 23.711906 21.009181 21.117300 -0.007420 0.004308 -0.006422 df Au 21.270434 21.218063 8.629985 0.004546 -0.002819 0.008417 df S 22.176040 24.028071 5.043505 -0.002812 0.006665 0.010983 df Au 23.892058 12.484232 16.050879 -0.006496 -0.000987 -0.006193 df S 21.317198 30.789971 9.760392 0.011691 -0.004997 0.003541 df S 21.268888 28.894335 19.588718 0.012689 -0.005882 -0.004943 df Au 19.869244 13.406386 13.226055 0.000821 0.006880 0.001532 df S 26.545822 11.923995 19.538494 -0.011541 -0.007298 -0.006969 df Au 24.097099 12.237171 10.773056 -0.003716 0.001115 0.000141 df S 28.239718 11.057012 9.727384 -0.008566 -0.006712 0.006128 df S 31.041095 18.985182 16.774403 -0.003114 0.011792 -0.003215 df Au 16.226419 11.009084 15.717382 0.002920 0.002846 -0.002834 df S 12.756738 8.441031 16.634435 0.011330 -0.004575 -0.004039 df S 14.261596 9.761838 6.827962 0.013338 -0.004201 0.005230 df S 13.497757 27.626867 6.899607 -0.009933 -0.009684 0.004252 df Au 19.170509 15.870112 17.629798 0.003476 -0.002062 -0.010108 df S 18.269528 13.230530 21.108744 0.006367 0.002833 -0.005832 df Au 19.617075 16.158082 8.952916 -0.003352 -0.004382 0.013812 df S 21.186422 14.036928 5.417200 -0.010020 0.001229 0.006250 df Au 13.365710 25.122792 15.730719 0.000768 -0.003803 -0.002092 df Au 10.551287 17.751765 10.634526 0.001534 0.002378 0.000140 df S 7.453445 14.774209 9.524495 -0.002020 0.010776 0.006403 df S 12.857292 29.386261 16.725659 -0.009406 -0.008471 -0.004002 df Au 10.545343 11.979487 18.217173 -0.004379 -0.004373 0.001562 df Au 10.641133 12.143516 7.902493 -0.003657 -0.004169 -0.000786 df Au 17.013950 29.538254 18.339353 -0.001878 0.006511 0.002154 df Au 17.334776 29.582026 8.150849 -0.000183 0.005731 -0.001784 df Au 29.181143 15.257960 18.273477 0.004630 0.002348 0.004585 df Au 28.969130 15.112192 8.085853 0.005716 -0.001560 -0.001023 df Au 20.584939 9.958702 6.776449 -0.011054 -0.005251 -0.000630 df S 20.393101 6.269903 8.982067 0.021429 -0.001004 0.006133 df Au 20.849072 6.859924 13.166142 -0.000367 0.006958 -0.000199 df Au 20.265274 9.724113 19.588390 0.009610 -0.002077 -0.001108 df S 21.554575 6.324219 17.324638 -0.021781 -0.007343 -0.004850 df Au 25.983294 24.743399 6.920925 0.009772 -0.011716 0.003272 df S 29.136271 26.516408 9.212039 -0.012388 0.018176 0.003754 df Au 28.442277 26.664234 13.402815 -0.003449 -0.003066 -0.001379 df Au 25.983937 24.456649 19.795411 -0.006707 0.012155 0.000126 df S 28.315141 27.321325 17.610713 0.014280 -0.014534 -0.005015 df Au 10.455266 21.926233 6.700873 0.002931 0.014594 -0.000681 df S 7.317876 23.904542 8.876744 -0.008546 -0.018292 0.004699 df Au 7.415962 23.215907 13.088048 0.004009 -0.001914 0.000930 df Au 10.297773 22.224405 19.581832 -0.006865 -0.010362 -0.000922 df S 6.753938 22.849359 17.283430 0.005150 0.020396 -0.004129 df Au 18.908355 18.904438 13.249063 0.000854 0.000073 0.000370 df C 5.392706 16.063524 7.062403 0.001167 0.001570 -0.004566 df C 13.308801 6.425862 6.876523 -0.002339 -0.003939 0.003737 df C 5.491707 15.857675 19.395305 -0.004325 -0.000425 -0.003983 df C 13.166697 6.218235 19.237045 0.002124 -0.000068 0.003956 df C 4.108591 24.551022 18.537039 -0.001153 0.001779 0.000626 df C 4.167086 24.266634 7.651087 -0.002169 -0.000450 0.000271 df C 14.766995 20.499244 2.301579 0.001861 0.004224 -0.001802 df C 14.677977 20.462333 24.033453 -0.002495 -0.003996 0.000694 df C 10.685206 30.097382 19.304489 -0.001219 -0.001719 0.003997 df C 22.913674 31.946766 19.611584 0.001783 0.003959 -0.003579 df C 23.153221 32.126351 7.171181 0.001400 -0.001207 -0.003561 df C 10.980696 30.015148 6.902552 -0.003017 0.003132 0.003639 df C 22.374671 21.611626 2.483177 0.002858 -0.002216 -0.003036 df C 31.089651 28.982022 7.939419 0.000682 0.001903 -0.000774 df C 31.151842 28.736853 18.817860 0.001745 0.000115 -0.000666 df C 22.307160 21.724928 24.165148 -0.002589 0.003108 0.001112 df C 32.688348 20.372150 19.459347 -0.000988 0.000996 0.004629 df C 27.956806 8.749632 19.560032 0.004034 -0.003986 -0.003485 df C 28.199376 8.619541 7.277315 -0.001528 0.000199 -0.004384 df C 32.583513 20.307028 7.072689 0.004472 0.000204 0.003904 df C 19.736274 14.441682 2.325099 -0.003850 -0.000037 -0.002231 df C 21.596121 3.429057 7.570249 0.001552 -0.002113 -0.000099 df C 21.204383 3.283643 18.785724 -0.001233 -0.003158 0.001255 df C 19.563958 14.492069 24.034831 0.004464 0.000299 0.001008 df H 4.704550 14.506688 5.869523 0.000436 -0.003090 -0.000983 df H 6.210395 17.614689 5.933566 -0.000998 0.004730 -0.003876 df H 3.914083 16.746309 8.335304 0.009155 -0.005949 0.009936 df H 11.753572 5.881346 8.162966 -0.006396 -0.006401 0.002230 df H 15.044009 5.347233 7.258265 0.002600 0.002102 0.000725 df H 12.740474 6.294820 4.888983 0.003086 0.013262 -0.001106 df H 5.217552 15.269516 21.363159 0.013662 0.000227 0.001319 df H 4.622794 14.516421 18.051764 -0.006827 -0.004204 -0.002577 df H 4.830338 17.804671 19.080211 0.001088 0.002521 -0.000511 df H 14.672714 4.956536 18.577225 0.001226 0.003755 -0.004750 df H 11.306129 5.304971 19.190793 -0.003905 0.007884 -0.009259 df H 13.607406 7.014607 21.115192 0.000940 -0.001552 0.007514 df H 4.313450 24.420802 20.593379 0.005093 -0.003481 -0.000249 df H 2.572412 23.351810 17.848561 0.010589 -0.009337 -0.004616 df H 4.022597 26.502432 17.856340 0.002660 -0.000621 -0.001899 df H 2.841930 22.829206 8.334268 0.000513 -0.000644 0.001702 df H 4.391102 24.234812 5.594924 0.005953 -0.000542 0.001338 df H 3.735738 26.172407 8.331419 0.011803 0.001099 0.004066 df H 13.367657 19.453205 1.186843 -0.006247 -0.006718 0.014600 df H 16.667441 19.709238 2.064362 0.000592 -0.002817 0.004752 df H 14.696284 22.558681 1.980020 -0.000729 0.005514 -0.003805 df H 16.456029 21.377732 24.550115 -0.003680 0.010360 -0.015358 df H 14.821531 18.391557 23.868636 0.001345 -0.005548 0.002391 df H 13.147656 21.043434 25.311755 -0.003049 0.002635 -0.000561 df H 11.128257 29.296299 21.178746 -0.001864 0.000089 0.007077 df H 8.850090 29.422452 18.611101 0.002313 -0.002862 -0.004710 df H 10.817638 32.166042 19.280375 0.009068 -0.000615 -0.009177 df H 22.199391 33.404601 18.299378 -0.000329 0.007740 -0.002266 df H 24.928865 31.541372 19.294916 0.001490 -0.001954 -0.000494 df H 22.537741 32.430952 21.589849 -0.006650 -0.012134 0.000896 df H 22.353818 34.037780 7.162051 -0.008198 -0.003577 0.009302 df H 23.003775 31.194230 5.310322 0.001807 0.000446 -0.007241 df H 25.103738 32.093460 7.876635 -0.001398 -0.003423 0.004949 df H 9.193959 29.004245 7.234915 -0.000728 -0.002458 0.000742 df H 11.167861 30.599493 4.923555 0.009821 -0.009149 -0.001188 df H 11.219561 31.619281 8.216784 -0.002156 0.007420 0.002338 df H 24.050194 21.425664 1.203174 0.006850 -0.010502 -0.014579 df H 20.719793 22.334350 1.465579 0.000520 0.015374 0.009477 df H 22.057707 19.849489 3.528167 0.002472 0.002356 0.011667 df H 30.928005 28.825318 5.881169 -0.003169 -0.003979 0.000185 df H 32.941522 28.353414 8.610649 -0.006180 -0.011354 0.004465 df H 30.543380 30.848940 8.642630 -0.002041 -0.001535 0.001787 df H 30.917787 30.672987 18.124849 -0.011577 -0.002831 -0.004234 df H 32.880995 27.825763 18.133188 -0.000738 -0.001246 -0.001769 df H 30.951647 28.637360 20.872966 -0.005925 -0.002938 -0.001761 df H 20.792147 20.333416 24.409070 0.000966 -0.002831 -0.005032 df H 21.678810 23.687440 24.484384 -0.001175 0.005157 0.003712 df H 23.980366 21.217998 25.274864 0.007867 -0.004258 -0.014742 df H 33.053808 22.304621 18.812735 -0.005238 -0.002107 -0.006559 df H 34.386967 19.183348 19.434761 -0.005249 -0.007908 -0.009536 df H 31.732942 20.343530 21.315589 0.000899 0.001242 0.008274 df H 28.229610 7.796366 17.723611 0.001844 -0.007543 -0.003441 df H 26.442436 7.866801 20.657538 -0.005714 0.014231 0.000331 df H 29.719576 8.847545 20.658059 0.002434 0.001713 0.001890 df H 28.293283 6.993304 8.551147 0.000737 0.010818 0.009646 df H 29.923862 8.781560 6.130917 0.002108 0.002113 -0.000633 df H 26.480251 8.573377 6.100255 -0.003344 -0.003046 -0.003600 df H 32.628665 22.352130 7.440278 -0.002892 0.001273 0.000600 df H 33.006628 19.872230 5.092362 -0.013387 -0.004072 -0.001254 df H 33.817343 19.244467 8.381757 0.008573 -0.002343 0.002298 df H 21.331853 13.671415 1.250565 0.008397 -0.001858 0.013927 df H 19.577681 16.489082 2.041713 0.002059 0.002214 0.004267 df H 17.946714 13.432119 1.977846 -0.003857 -0.002820 -0.003842 df H 20.085371 3.143577 6.185206 -0.007682 0.011678 0.006530 df H 21.550254 1.970402 9.043162 -0.002449 0.001917 0.003802 df H 23.467181 3.691031 6.724816 -0.000152 0.003341 0.000462 df H 22.772096 3.451077 20.128539 0.004041 0.013819 -0.006258 df H 21.614475 1.903233 17.299285 0.001347 0.004596 -0.004334 df H 19.359204 3.019224 19.686677 -0.001191 0.003205 0.000079 df H 21.257420 15.695588 23.874188 0.003710 0.004210 0.002462 df H 19.848293 12.897345 25.335056 -0.001062 -0.003959 -0.000441 df H 17.856111 15.543025 24.534855 -0.007444 -0.007951 -0.014547 df binding energy -20.4439308Ha -556.30790eV -12829.016kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.6042138Ha Electrostatic = -5.4331758Ha Exchange-correlation = 7.6664624Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3789259Ha ===================== Total DFT-D energy = -18978.6263409Ha Total Energy Binding E Time Iter Ef -18978.626341Ha -20.4439308Ha 9.0m 16 Df binding energy extrapolated to T=0K -20.4439308 Ha -556.30790 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 9 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.483026 10.604428 9.312470 2 S 7.576948 11.759415 11.167671 3 Au 8.585152 10.583353 4.720809 4 S 7.235569 10.241264 2.832288 5 Au 9.540449 12.832313 7.011473 6 Au 11.616411 13.970160 8.477215 7 Au 7.217445 13.258698 5.544988 8 Au 7.775537 8.184504 6.968141 9 Au 5.713350 9.398252 8.397900 10 Au 8.600211 5.953748 5.545708 11 Au 12.248209 11.840375 7.012221 12 Au 14.303020 10.883966 8.390537 13 Au 11.727096 14.074689 5.695526 14 Au 14.227174 10.800737 5.602700 15 Au 7.227212 11.017596 6.967739 16 S 4.741199 8.458270 10.295987 17 S 15.467682 10.281687 3.693150 18 Au 12.697378 8.975768 7.026186 19 Au 11.188817 10.939322 9.290360 20 S 12.547800 11.117580 11.174794 21 Au 11.255829 11.228115 4.566791 22 S 11.735055 12.715108 2.668908 23 Au 12.643133 6.606371 8.493759 24 S 11.280575 16.293351 5.164977 25 S 11.255011 15.290223 10.365903 26 Au 10.514351 7.094354 6.998927 27 S 14.047444 6.309907 10.339326 28 Au 12.751635 6.475632 5.700856 29 S 14.943815 5.851119 5.147510 30 S 16.426240 10.046526 8.876632 31 Au 8.586651 5.825756 8.317280 32 S 6.750575 4.466801 8.802564 33 S 7.546912 5.165742 3.613202 34 S 7.142705 14.619508 3.651115 35 Au 10.144597 8.398101 9.329288 36 S 9.667818 7.001295 11.170266 37 Au 10.380909 8.550489 4.737679 38 S 11.211372 7.428023 2.866659 39 Au 7.072829 13.294409 8.324338 40 Au 5.583501 9.393829 5.627549 41 S 3.944193 7.818175 5.040146 42 S 6.803786 15.550539 8.850837 43 Au 5.580355 6.339272 9.640113 44 Au 5.631045 6.426072 4.181819 45 Au 9.003394 15.630971 9.704768 46 Au 9.173168 15.654134 4.313244 47 Au 15.441996 8.074165 9.669907 48 Au 15.329803 7.997027 4.278849 49 Au 10.893081 5.269918 3.585943 50 S 10.791564 3.317890 4.753105 51 Au 11.032854 3.630115 6.967222 52 Au 10.723921 5.145779 10.365729 53 S 11.406190 3.346633 9.167804 54 Au 13.749767 13.093643 3.662396 55 S 15.418250 14.031879 4.874801 56 Au 15.051005 14.110105 7.092464 57 Au 13.750107 12.941901 10.475280 58 S 14.983728 14.457823 9.319188 59 Au 5.532689 11.602863 3.545949 60 S 3.872453 12.649739 4.697370 61 Au 3.924358 12.285329 6.925897 62 Au 5.449347 11.760649 10.362259 63 S 3.574030 12.091360 9.145997 64 Au 10.005870 10.003798 7.011102 65 C 2.853697 8.500451 3.737262 66 C 7.042714 3.400420 3.638900 67 C 2.906086 8.391520 10.263554 68 C 6.967516 3.290548 10.179806 69 C 2.174173 12.991842 9.809379 70 C 2.205127 12.841350 4.048781 71 C 7.814357 10.847733 1.217943 72 C 7.767251 10.828200 12.717956 73 C 5.654367 15.926849 10.215495 74 C 12.125394 16.905501 10.378004 75 C 12.252157 17.000533 3.794826 76 C 5.810734 15.883332 3.652673 77 C 11.840166 11.436380 1.314041 78 C 16.451935 15.336625 4.201360 79 C 16.484845 15.206888 9.957983 80 C 11.804441 11.496337 12.787645 81 C 17.297929 10.780477 10.297443 82 C 14.794105 4.630106 10.350723 83 C 14.922467 4.561264 3.850989 84 C 17.242453 10.746017 3.742706 85 C 10.443986 7.642209 1.230389 86 C 11.428175 1.814579 4.006003 87 C 11.220876 1.737629 9.940977 88 C 10.352801 7.668873 12.718685 89 H 2.489540 7.676609 3.106018 90 H 3.286399 9.321292 3.139908 91 H 2.071243 8.861765 4.410853 92 H 6.219722 3.112274 4.319656 93 H 7.960947 2.829634 3.840908 94 H 6.741969 3.331075 2.587139 95 H 2.761010 8.080280 11.304897 96 H 2.446277 7.681759 9.552582 97 H 2.556105 9.421826 10.096813 98 H 7.764466 2.622886 9.830644 99 H 5.982946 2.807270 10.155330 100 H 7.200729 3.711970 11.173678 101 H 2.282580 12.922932 10.897547 102 H 1.361262 12.357246 9.445052 103 H 2.128667 14.024483 9.449168 104 H 1.503885 12.080696 4.410305 105 H 2.323671 12.824510 2.960706 106 H 1.976867 13.849841 4.408797 107 H 7.073859 10.294193 0.628050 108 H 8.820030 10.429680 1.092413 109 H 7.776938 11.937540 1.047781 110 H 8.708155 11.312609 12.991361 111 H 7.843216 9.732393 12.630738 112 H 6.957440 11.135705 13.394404 113 H 5.888820 15.502934 11.207310 114 H 4.683266 15.569691 9.848571 115 H 5.724448 17.021537 10.202735 116 H 11.747412 17.676953 9.683614 117 H 13.191787 16.690975 10.210430 118 H 11.926459 17.161721 11.424856 119 H 11.829131 18.012017 3.789994 120 H 12.173074 16.507276 2.810101 121 H 13.284326 16.983128 4.168136 122 H 4.865233 15.348385 3.828552 123 H 5.909777 16.192555 2.605433 124 H 5.937136 16.732203 4.348135 125 H 12.726815 11.337973 0.636692 126 H 10.964442 11.818829 0.775551 127 H 11.672436 10.503897 1.867026 128 H 16.366396 15.253701 3.112181 129 H 17.431903 15.003981 4.556559 130 H 16.162860 16.324556 4.573483 131 H 16.360989 16.231446 9.591257 132 H 17.399873 14.724760 9.595670 133 H 16.378906 15.154238 11.045498 134 H 11.002731 10.759980 12.916724 135 H 11.471932 12.534853 12.956578 136 H 12.689863 11.228081 13.374882 137 H 17.491322 11.803097 9.955271 138 H 18.196799 10.151391 10.284433 139 H 16.792350 10.765333 11.279724 140 H 14.938466 4.125659 9.378931 141 H 13.992735 4.162932 10.931498 142 H 15.726922 4.681919 10.931774 143 H 14.972161 3.700697 4.525072 144 H 15.835026 4.647002 3.244341 145 H 14.012745 4.536836 3.228116 146 H 17.266346 11.828238 3.937225 147 H 17.466355 10.515931 2.694762 148 H 17.895367 10.183734 4.435435 149 H 11.288331 7.234601 0.661770 150 H 10.360063 8.725647 1.080428 151 H 9.496992 7.107971 1.046631 152 H 10.628721 1.663509 3.273070 153 H 11.403903 1.042692 4.785435 154 H 12.418297 1.953210 3.558619 155 H 12.050474 1.826232 10.651564 156 H 11.437887 1.007147 9.154387 157 H 10.244449 1.597704 10.417741 158 H 11.248942 8.305747 12.633676 159 H 10.503264 6.824981 13.406734 160 H 9.449047 8.225014 12.983286 ---------------------------------------------------------------------- Energy is -20.443930826 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 2.957 4.544 Dihedral: 7 39 9 40 -5.559 -5.496 Dihedral: 40 9 31 10 4.023 5.258 Dihedral: 10 31 23 28 -5.595 -5.341 Dihedral: 28 23 12 14 3.875 4.829 Dihedral: 14 12 6 13 -5.429 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 9 -18978.6263409 -0.0561255 0.021781 0.102989 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.294783Ha -20.1123731Ha 1.46E-02 9.1m 1 Ef -18978.295092Ha -20.1126820Ha 1.14E-02 9.1m 2 Ef -18978.302875Ha -20.1204650Ha 2.42E-03 9.2m 3 Ef -18978.302275Ha -20.1198645Ha 1.06E-03 9.2m 4 Ef -18978.302152Ha -20.1197415Ha 5.75E-04 9.3m 5 Ef -18978.302128Ha -20.1197179Ha 2.34E-04 9.3m 6 Ef -18978.302139Ha -20.1197292Ha 1.03E-04 9.4m 7 Ef -18978.302148Ha -20.1197380Ha 5.46E-05 9.4m 8 Ef -18978.302154Ha -20.1197438Ha 3.03E-05 9.5m 9 Ef -18978.302156Ha -20.1197459Ha 1.64E-05 9.5m 10 Ef -18978.302157Ha -20.1197471Ha 9.75E-06 9.6m 11 Ef -18978.302157Ha -20.1197467Ha 5.56E-06 9.6m 12 Ef -18978.302156Ha -20.1197463Ha 3.54E-06 9.7m 13 Ef -18978.302156Ha -20.1197458Ha 2.15E-06 9.7m 14 Ef -18978.302156Ha -20.1197456Ha 1.11E-06 9.8m 15 Ef -18978.302156Ha -20.1197455Ha 4.77E-07 9.8m 16 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15161Ha -4.126eV Energy of Lowest Unoccupied Molecular Orbital: -0.11393Ha -3.100eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.013250 20.038057 17.612459 -0.001517 -0.001927 -0.011392 df S 14.346298 22.295019 21.138212 -0.002218 -0.001679 -0.006089 df Au 16.226350 20.034179 8.891275 -0.002420 -0.002766 0.015384 df S 13.657709 19.277044 5.323029 0.002660 0.002056 0.005298 df Au 18.030193 24.226166 13.248997 0.001139 -0.000042 0.000089 df Au 21.948783 26.409677 16.034101 0.004245 -0.005206 -0.004331 df Au 13.638709 25.066892 10.462960 -0.001838 -0.007111 0.005183 df Au 14.711929 15.477918 13.166670 -0.000667 0.000947 -0.000246 df Au 10.784545 17.746081 15.887547 0.003349 0.007571 -0.005871 df Au 16.245245 11.244921 10.466127 0.006733 0.001832 0.006152 df Au 23.139587 22.367389 13.240594 -0.004637 -0.002456 0.000367 df Au 27.037999 20.572196 15.879532 -0.003782 0.002449 0.001389 df Au 22.165017 26.610265 10.737434 0.001654 -0.004031 0.000649 df Au 26.898307 20.399574 10.570277 -0.006055 0.006276 0.005662 df Au 13.646248 20.818453 13.166248 0.007367 -0.002967 0.000741 df S 8.968383 15.977788 19.516872 0.000985 0.013772 -0.002576 df S 29.220635 19.427609 6.912982 -0.004652 0.012525 0.003227 df Au 23.977957 16.969972 13.279066 -0.001083 -0.000708 -0.000648 df Au 21.142745 20.686520 17.587036 0.001231 0.000852 -0.015970 df S 23.756999 20.940025 21.151768 -0.005452 0.001780 -0.007016 df Au 21.277097 21.245754 8.599137 0.004923 -0.002757 0.007552 df S 22.152507 24.045474 4.983988 -0.001268 0.007278 0.007173 df Au 23.902113 12.482756 16.067224 -0.006585 -0.002139 -0.006899 df S 21.302810 30.832893 9.783156 0.010301 -0.004355 0.005194 df S 21.257645 28.887665 19.650867 0.011014 -0.006538 -0.002219 df Au 19.873277 13.399208 13.223022 0.001335 0.007235 0.001656 df S 26.543285 11.950963 19.608538 -0.010265 -0.001820 -0.003398 df Au 24.108269 12.227522 10.762651 -0.004459 0.000631 -0.001767 df S 28.282740 11.054589 9.747334 -0.005804 -0.003872 0.007334 df S 31.084286 18.971823 16.745008 -0.002384 0.010235 -0.005091 df Au 16.224368 10.997989 15.742686 0.003396 0.002449 -0.000164 df S 12.721041 8.420996 16.611323 0.009870 -0.004017 -0.005815 df S 14.265991 9.772692 6.763902 0.013292 -0.002453 0.002414 df S 13.509410 27.624223 6.840061 -0.008435 -0.010064 0.002129 df Au 19.167478 15.862844 17.643900 0.004388 -0.001470 -0.010226 df S 18.191858 13.214762 21.141840 0.003740 -0.000766 -0.005663 df Au 19.628978 16.165606 8.932656 -0.003908 -0.004358 0.013446 df S 21.269284 14.056327 5.385805 -0.006755 0.001534 0.006545 df Au 13.355702 25.130063 15.753596 0.000077 -0.004259 0.000579 df Au 10.540253 17.748256 10.619789 0.001744 0.003602 -0.002152 df S 7.430180 14.737221 9.544934 -0.000913 0.006596 0.007822 df S 12.857490 29.430886 16.702771 -0.008374 -0.007207 -0.005668 df Au 10.549136 11.986266 18.216439 -0.004505 -0.003596 0.001392 df Au 10.649470 12.146740 7.893278 -0.003061 -0.004177 -0.000555 df Au 17.018088 29.530859 18.337590 -0.001030 0.006179 0.001877 df Au 17.333042 29.575165 8.151967 -0.000757 0.005165 -0.001655 df Au 29.189395 15.250695 18.257675 0.004231 0.001187 0.003975 df Au 28.962157 15.118442 8.079107 0.005514 -0.001041 -0.000709 df Au 20.620256 9.979898 6.752614 -0.010731 -0.002742 -0.003671 df S 20.299864 6.256363 8.951429 0.017594 0.000337 0.005504 df Au 20.850176 6.832377 13.162360 -0.000744 0.006553 -0.000702 df Au 20.241414 9.729758 19.615202 0.008230 0.000609 0.002130 df S 21.657564 6.335520 17.345799 -0.017461 -0.005269 -0.004610 df Au 25.953553 24.777548 6.888417 0.007184 -0.012587 0.000124 df S 29.198779 26.447166 9.197234 -0.012587 0.015066 0.002742 df Au 28.465114 26.681280 13.412159 -0.002056 -0.002325 -0.000488 df Au 26.001826 24.414213 19.819671 -0.008180 0.009985 0.002761 df S 28.259245 27.392272 17.638468 0.010298 -0.013830 -0.003590 df Au 10.451643 21.877748 6.677593 0.005705 0.013062 -0.003891 df S 7.347883 23.991352 8.850948 -0.005575 -0.015704 0.003536 df Au 7.390670 23.224408 13.081963 0.002680 -0.001938 0.000327 df Au 10.317538 22.252818 19.609727 -0.004208 -0.010773 0.002003 df S 6.718376 22.765130 17.301936 0.006508 0.016885 -0.002606 df Au 18.907120 18.904684 13.249056 0.001086 0.000211 0.000363 df C 5.379489 16.066358 7.074343 0.001412 0.001796 -0.003352 df C 13.313331 6.426457 6.861277 -0.001029 -0.003046 0.004091 df C 5.494159 15.857941 19.411366 -0.002666 0.000696 -0.004359 df C 13.155361 6.204750 19.230977 0.002237 0.000150 0.002664 df C 4.089606 24.559018 18.536853 -0.001896 0.003000 0.000729 df C 4.152247 24.270533 7.648621 -0.003691 -0.000897 0.000226 df C 14.763229 20.491674 2.291171 0.002050 0.003889 -0.000061 df C 14.695680 20.466302 24.039760 -0.002665 -0.003520 -0.000919 df C 10.679536 30.114083 19.299543 -0.001133 -0.002144 0.003107 df C 22.912974 31.944834 19.626667 0.002035 0.002103 -0.003874 df C 23.153847 32.144529 7.175307 0.001748 -0.001356 -0.002899 df C 10.982304 30.013766 6.887436 -0.002798 0.001557 0.004080 df C 22.352055 21.593430 2.488467 0.003467 -0.000782 -0.001388 df C 31.103411 28.994408 7.939868 0.001259 0.003246 -0.000880 df C 31.166339 28.746606 18.821565 0.003355 0.000307 -0.000590 df C 22.312349 21.720134 24.178199 -0.002768 0.002810 -0.000279 df C 32.707641 20.373638 19.453153 -0.001284 0.001391 0.003728 df C 27.942408 8.750713 19.570622 0.002537 -0.002436 -0.003781 df C 28.202539 8.607235 7.288731 -0.001963 0.000794 -0.003165 df C 32.581274 20.310083 7.056881 0.002903 0.000937 0.004276 df C 19.743389 14.439453 2.316144 -0.003969 0.000227 -0.000487 df C 21.601883 3.417843 7.554469 0.003018 -0.003435 -0.000593 df C 21.203831 3.269488 18.798733 -0.002160 -0.004759 0.001850 df C 19.552362 14.503159 24.039784 0.004016 0.000068 -0.000671 df H 4.700025 14.514592 5.869461 0.000535 -0.002871 -0.000996 df H 6.214261 17.607073 5.936095 -0.001280 0.005594 -0.005146 df H 3.860059 16.778013 8.291551 0.005705 -0.004113 0.008574 df H 11.760048 5.890598 8.158242 -0.007068 -0.007446 0.002013 df H 15.045303 5.345158 7.260004 0.002802 0.001167 0.000979 df H 12.716662 6.231144 4.884444 0.001618 0.011460 -0.001655 df H 5.150151 15.258511 21.367861 0.011264 -0.000933 0.002047 df H 4.631594 14.519287 18.057746 -0.007854 -0.004537 -0.002288 df H 4.836483 17.804229 19.077190 0.000609 0.002752 -0.000879 df H 14.676661 4.946801 18.591978 0.002056 0.002950 -0.003777 df H 11.305423 5.260321 19.238178 -0.004899 0.006127 -0.007351 df H 13.608397 7.021041 21.099092 0.001147 -0.001864 0.007862 df H 4.300200 24.430386 20.594256 0.005234 -0.003574 0.000005 df H 2.521359 23.381491 17.866695 0.008035 -0.009740 -0.004471 df H 4.000352 26.522781 17.865651 0.000265 0.002527 -0.001541 df H 2.819889 22.825969 8.325585 -0.002902 -0.001364 0.001320 df H 4.374512 24.235907 5.591077 0.006093 -0.000522 0.001143 df H 3.686866 26.177723 8.315082 0.010568 0.002451 0.004042 df H 13.386094 19.477348 1.117359 -0.006370 -0.006228 0.012227 df H 16.670024 19.716365 2.055318 0.000690 -0.002474 0.004544 df H 14.701362 22.557445 1.976886 -0.000278 0.006648 -0.005691 df H 16.479861 21.337120 24.623670 -0.001861 0.009560 -0.012595 df H 14.819470 18.388918 23.877024 0.001511 -0.007193 0.004378 df H 13.156346 21.035331 25.309701 -0.002571 0.002222 -0.001412 df H 11.133871 29.291913 21.164014 -0.002264 -0.000058 0.007593 df H 8.841267 29.423004 18.623957 0.001340 -0.003162 -0.003990 df H 10.778287 32.189087 19.327967 0.008130 0.001412 -0.007597 df H 22.198478 33.397587 18.304672 -0.000074 0.008923 -0.001985 df H 24.925719 31.535456 19.291674 0.001964 -0.001678 -0.000866 df H 22.561582 32.494462 21.595469 -0.006432 -0.009475 0.001514 df H 22.383413 34.072144 7.113563 -0.008099 -0.001520 0.007545 df H 22.999102 31.188070 5.326166 0.002158 0.000459 -0.007447 df H 25.112489 32.096904 7.863070 -0.000405 -0.003485 0.004233 df H 9.198896 29.000194 7.237573 -0.001263 -0.002336 0.001145 df H 11.125608 30.651406 4.918282 0.008947 -0.006905 -0.002036 df H 11.223295 31.612311 8.211313 -0.002728 0.008322 0.002035 df H 24.063405 21.489683 1.260454 0.007452 -0.006871 -0.011671 df H 20.699971 22.273485 1.434683 -0.000742 0.013574 0.009448 df H 22.018071 19.787388 3.469482 -0.000625 -0.002392 0.009850 df H 30.935741 28.835873 5.880445 -0.003247 -0.004097 -0.000184 df H 32.977508 28.394967 8.592771 -0.003896 -0.011020 0.004378 df H 30.556034 30.872903 8.633583 -0.000877 0.001781 0.001427 df H 30.962456 30.695341 18.141696 -0.010764 -0.001031 -0.004161 df H 32.904163 27.831728 18.142082 0.002695 -0.000731 -0.001466 df H 30.968269 28.645155 20.877907 -0.006124 -0.002991 -0.001602 df H 20.786441 20.339949 24.419221 0.000866 -0.002525 -0.004866 df H 21.673502 23.685349 24.488500 -0.001975 0.005998 0.005624 df H 23.955197 21.234355 25.345370 0.007816 -0.003706 -0.012769 df H 33.066146 22.319585 18.833048 -0.004747 -0.000703 -0.005633 df H 34.426822 19.206900 19.483920 -0.003105 -0.008234 -0.007790 df H 31.725588 20.341768 21.297597 0.000929 0.001587 0.008731 df H 28.230589 7.806144 17.725588 0.002895 -0.009687 -0.004138 df H 26.465081 7.791556 20.664194 -0.005322 0.009465 0.001255 df H 29.714669 8.838707 20.654260 0.002154 0.001422 0.001540 df H 28.292260 6.932156 8.508499 0.000797 0.006551 0.008345 df H 29.919715 8.772905 6.130218 0.001978 0.002113 -0.000706 df H 26.484882 8.579750 6.102314 -0.003827 -0.003715 -0.004780 df H 32.627940 22.353573 7.442896 -0.002269 0.001853 0.000980 df H 33.074535 19.883150 5.088022 -0.011071 -0.004510 -0.001877 df H 33.806180 19.245524 8.376869 0.009754 -0.002405 0.002079 df H 21.303781 13.672905 1.182994 0.008281 -0.002404 0.011753 df H 19.571158 16.486095 2.036916 0.001932 0.002034 0.004362 df H 17.943958 13.436265 1.973852 -0.004992 -0.002924 -0.005913 df H 20.104908 3.096966 6.157556 -0.008533 0.010938 0.005753 df H 21.556097 1.963204 9.035787 -0.002474 0.000887 0.004150 df H 23.484585 3.670667 6.713097 0.002354 0.001492 -0.001397 df H 22.767344 3.399863 20.155408 0.005016 0.013399 -0.005451 df H 21.611866 1.886511 17.308437 0.001670 0.003179 -0.004774 df H 19.349715 2.993245 19.697510 -0.003198 0.000447 0.002177 df H 21.261378 15.693363 23.880352 0.005002 0.005252 0.004418 df H 19.853286 12.908621 25.333734 -0.000859 -0.003353 -0.001136 df H 17.878900 15.582244 24.604871 -0.007396 -0.006272 -0.011931 df binding energy -20.4968199Ha -557.74708eV -12862.205kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.3970651Ha Electrostatic = -5.6062890Ha Exchange-correlation = 7.5776863Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3770744Ha ===================== Total DFT-D energy = -18978.6792299Ha Total Energy Binding E Time Iter Ef -18978.679230Ha -20.4968199Ha 10.0m 17 Df binding energy extrapolated to T=0K -20.4968199 Ha -557.74708 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 10 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.473847 10.603683 9.320112 2 S 7.591734 11.798016 11.185860 3 Au 8.586614 10.601631 4.705060 4 S 7.227348 10.200972 2.816826 5 Au 9.541167 12.819935 7.011067 6 Au 11.614796 13.975399 8.484881 7 Au 7.217294 13.264828 5.536760 8 Au 7.785217 8.190562 6.967502 9 Au 5.706935 9.390822 8.407328 10 Au 8.596614 5.950556 5.538436 11 Au 12.244942 11.836312 7.006621 12 Au 14.307893 10.886337 8.403086 13 Au 11.729222 14.081546 5.682005 14 Au 14.233971 10.794989 5.593549 15 Au 7.221283 11.016651 6.967278 16 S 4.745864 8.455081 10.327884 17 S 15.462894 10.280648 3.658192 18 Au 12.688588 8.980122 7.026979 19 Au 11.188259 10.946835 9.306658 20 S 12.571663 11.080984 11.193034 21 Au 11.259355 11.242769 4.550467 22 S 11.722602 12.724317 2.637413 23 Au 12.648453 6.605590 8.502409 24 S 11.272961 16.316065 5.177023 25 S 11.249061 15.286694 10.398791 26 Au 10.516485 7.090555 6.997322 27 S 14.046102 6.324177 10.376391 28 Au 12.757546 6.470526 5.695350 29 S 14.966581 5.849837 5.158067 30 S 16.449096 10.039457 8.861077 31 Au 8.585566 5.819885 8.330671 32 S 6.731685 4.456199 8.790334 33 S 7.549237 5.171486 3.579303 34 S 7.148872 14.618109 3.619605 35 Au 10.142992 8.394255 9.336750 36 S 9.626717 6.992951 11.187780 37 Au 10.387208 8.554470 4.726958 38 S 11.255220 7.438288 2.850045 39 Au 7.067533 13.298257 8.336444 40 Au 5.577662 9.391973 5.619750 41 S 3.931882 7.798601 5.050961 42 S 6.803891 15.574154 8.838726 43 Au 5.582362 6.342859 9.639724 44 Au 5.635457 6.427778 4.176943 45 Au 9.005584 15.627058 9.703834 46 Au 9.172251 15.650503 4.313835 47 Au 15.446362 8.070320 9.661546 48 Au 15.326114 8.000335 4.275280 49 Au 10.911769 5.281134 3.573329 50 S 10.742225 3.310725 4.736892 51 Au 11.033438 3.615538 6.965221 52 Au 10.711295 5.148766 10.379918 53 S 11.460689 3.352613 9.179002 54 Au 13.734029 13.111714 3.645193 55 S 15.451328 13.995238 4.866967 56 Au 15.063090 14.119125 7.097409 57 Au 13.759574 12.919445 10.488118 58 S 14.954148 14.495366 9.333875 59 Au 5.530771 11.577206 3.533630 60 S 3.888332 12.695677 4.683720 61 Au 3.910974 12.289827 6.922677 62 Au 5.459806 11.775684 10.377021 63 S 3.555212 12.046788 9.155790 64 Au 10.005217 10.003928 7.011098 65 C 2.846703 8.501950 3.743581 66 C 7.045112 3.400734 3.630832 67 C 2.907384 8.391661 10.272052 68 C 6.961517 3.283412 10.176595 69 C 2.164126 12.996073 9.809280 70 C 2.197275 12.843413 4.047476 71 C 7.812364 10.843727 1.212435 72 C 7.776619 10.830300 12.721293 73 C 5.651367 15.935686 10.212878 74 C 12.125024 16.904478 10.385985 75 C 12.252488 17.010152 3.797009 76 C 5.811585 15.882601 3.644674 77 C 11.828198 11.426751 1.316840 78 C 16.459216 15.343180 4.201597 79 C 16.492517 15.212049 9.959943 80 C 11.807187 11.493800 12.794552 81 C 17.308138 10.781265 10.294165 82 C 14.786486 4.630678 10.356327 83 C 14.924141 4.554753 3.857031 84 C 17.241267 10.747633 3.734341 85 C 10.447752 7.641029 1.225651 86 C 11.431224 1.808644 3.997653 87 C 11.220584 1.730138 9.947861 88 C 10.346664 7.674741 12.721306 89 H 2.487146 7.680792 3.105985 90 H 3.288445 9.317262 3.141246 91 H 2.042655 8.878542 4.387700 92 H 6.223149 3.117170 4.317156 93 H 7.961631 2.828536 3.841829 94 H 6.729368 3.297380 2.584737 95 H 2.725343 8.074456 11.307385 96 H 2.450934 7.683276 9.555748 97 H 2.559356 9.421592 10.095214 98 H 7.766555 2.617734 9.838451 99 H 5.982572 2.783642 10.180406 100 H 7.201253 3.715375 11.165159 101 H 2.275568 12.928003 10.898011 102 H 1.334246 12.372952 9.454648 103 H 2.116895 14.035252 9.454095 104 H 1.492221 12.078982 4.405710 105 H 2.314892 12.825090 2.958671 106 H 1.951005 13.852654 4.400152 107 H 7.083616 10.306969 0.591281 108 H 8.821397 10.433451 1.087627 109 H 7.779626 11.936886 1.046123 110 H 8.720767 11.291117 13.030285 111 H 7.842126 9.730996 12.635177 112 H 6.962039 11.131418 13.393317 113 H 5.891791 15.500613 11.199514 114 H 4.678597 15.569983 9.855374 115 H 5.703624 17.033732 10.227920 116 H 11.746929 17.673242 9.686415 117 H 13.190122 16.687845 10.208714 118 H 11.939075 17.195329 11.427830 119 H 11.844792 18.030202 3.764336 120 H 12.170601 16.504016 2.818486 121 H 13.288957 16.984950 4.160958 122 H 4.867846 15.346242 3.829959 123 H 5.887418 16.220026 2.602643 124 H 5.939112 16.728514 4.345240 125 H 12.733805 11.371851 0.667004 126 H 10.953953 11.786621 0.759202 127 H 11.651462 10.471035 1.835971 128 H 16.370489 15.259287 3.111798 129 H 17.450946 15.025969 4.547099 130 H 16.169557 16.337237 4.568696 131 H 16.384626 16.243275 9.600172 132 H 17.412133 14.727916 9.600377 133 H 16.387702 15.158363 11.048113 134 H 10.999711 10.763437 12.922095 135 H 11.469124 12.533747 12.958756 136 H 12.676544 11.236737 13.412192 137 H 17.497851 11.811016 9.966020 138 H 18.217890 10.163854 10.310447 139 H 16.788458 10.764400 11.270203 140 H 14.938984 4.130833 9.379977 141 H 14.004718 4.123114 10.935021 142 H 15.724325 4.677242 10.929764 143 H 14.971619 3.668339 4.502504 144 H 15.832831 4.642421 3.243972 145 H 14.015196 4.540208 3.229205 146 H 17.265962 11.829001 3.938611 147 H 17.502290 10.521710 2.692465 148 H 17.889460 10.184293 4.432848 149 H 11.273476 7.235390 0.626014 150 H 10.356611 8.724066 1.077889 151 H 9.495534 7.110165 1.044518 152 H 10.639059 1.638844 3.258438 153 H 11.406995 1.038883 4.781533 154 H 12.427507 1.942434 3.552418 155 H 12.047960 1.799130 10.665782 156 H 11.436507 0.998299 9.159230 157 H 10.239428 1.583957 10.423473 158 H 11.251037 8.304570 12.636938 159 H 10.505907 6.830948 13.406035 160 H 9.461106 8.245768 13.020337 ---------------------------------------------------------------------- Energy is -20.496819850 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 2.926 4.544 Dihedral: 7 39 9 40 -5.632 -5.496 Dihedral: 40 9 31 10 3.910 5.258 Dihedral: 10 31 23 28 -5.714 -5.341 Dihedral: 28 23 12 14 3.800 4.829 Dihedral: 14 12 6 13 -5.546 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 10 -18978.6792299 -0.0528890 0.017594 0.103835 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.344073Ha -20.1616631Ha 1.46E-02 10.1m 1 Ef -18978.345512Ha -20.1631019Ha 1.14E-02 10.2m 2 Ef -18978.353392Ha -20.1709815Ha 2.56E-03 10.2m 3 Ef -18978.352619Ha -20.1702089Ha 1.08E-03 10.3m 4 Ef -18978.352481Ha -20.1700710Ha 5.90E-04 10.3m 5 Ef -18978.352451Ha -20.1700405Ha 2.50E-04 10.4m 6 Ef -18978.352464Ha -20.1700535Ha 1.08E-04 10.4m 7 Ef -18978.352476Ha -20.1700659Ha 5.60E-05 10.5m 8 Ef -18978.352482Ha -20.1700722Ha 3.13E-05 10.5m 9 Ef -18978.352484Ha -20.1700744Ha 1.81E-05 10.5m 10 Ef -18978.352485Ha -20.1700752Ha 1.06E-05 10.6m 11 Ef -18978.352484Ha -20.1700744Ha 5.83E-06 10.6m 12 Ef -18978.352484Ha -20.1700737Ha 3.32E-06 10.7m 13 Ef -18978.352483Ha -20.1700732Ha 1.86E-06 10.7m 14 Ef -18978.352483Ha -20.1700730Ha 9.38E-07 10.8m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15199Ha -4.136eV Energy of Lowest Unoccupied Molecular Orbital: -0.11434Ha -3.111eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.001961 20.038645 17.637853 -0.001392 -0.002934 -0.010198 df S 14.368723 22.356495 21.172403 -0.004144 0.000518 -0.005853 df Au 16.231666 20.065401 8.847706 -0.001279 -0.001931 0.012105 df S 13.640967 19.213855 5.294083 0.001964 0.000874 0.005949 df Au 18.029861 24.207454 13.248270 0.001253 -0.001010 0.000085 df Au 21.942385 26.421876 16.051264 0.004616 -0.003899 -0.003486 df Au 13.640701 25.082028 10.443963 -0.002432 -0.006169 0.004449 df Au 14.727342 15.485935 13.165965 0.000100 0.001437 -0.000399 df Au 10.772733 17.727686 15.909254 0.001858 0.006976 -0.004923 df Au 16.234380 11.238512 10.447431 0.006517 0.000973 0.005758 df Au 23.140227 22.364148 13.231521 -0.005003 -0.002810 -0.001183 df Au 27.052250 20.570557 15.897446 -0.003492 0.003031 0.004239 df Au 22.164632 26.628524 10.715769 0.002062 -0.003220 -0.001862 df Au 26.914626 20.384727 10.549263 -0.004717 0.006057 0.004789 df Au 13.628260 20.820546 13.164689 0.006264 -0.003069 0.001360 df S 8.975251 15.953317 19.567916 0.002034 0.011183 -0.001839 df S 29.219041 19.407242 6.856419 -0.004998 0.009819 0.002055 df Au 23.965987 16.977392 13.281062 -0.001743 -0.000170 -0.000736 df Au 21.140097 20.696833 17.632111 0.000838 0.000955 -0.012781 df S 23.800768 20.883116 21.187133 -0.004168 0.000932 -0.007534 df Au 21.275508 21.270573 8.565271 0.004509 -0.003064 0.005899 df S 22.137210 24.050423 4.927253 0.001707 0.005474 0.002499 df Au 23.915825 12.483762 16.088362 -0.005942 -0.003369 -0.006935 df S 21.276079 30.872000 9.794434 0.007628 -0.004232 0.005404 df S 21.232177 28.891057 19.703039 0.007778 -0.006011 -0.000781 df Au 19.875130 13.384631 13.218624 0.001443 0.006445 0.001575 df S 26.556505 11.978994 19.668796 -0.007274 0.003349 -0.000996 df Au 24.124868 12.219561 10.756499 -0.004663 0.000139 -0.003738 df S 28.325478 11.061198 9.753378 -0.003226 -0.000181 0.006820 df S 31.120131 18.945785 16.728149 -0.002463 0.007551 -0.005356 df Au 16.214850 10.985022 15.763706 0.003440 0.001862 0.002348 df S 12.678977 8.412225 16.600456 0.007681 -0.002131 -0.006077 df S 14.250190 9.786353 6.709891 0.011147 -0.000632 0.001107 df S 13.531662 27.636053 6.790038 -0.005928 -0.008813 0.001262 df Au 19.159772 15.859905 17.667563 0.004856 -0.000448 -0.008728 df S 18.125418 13.200432 21.174695 0.002579 -0.003755 -0.005480 df Au 19.643308 16.177193 8.899193 -0.004425 -0.003911 0.011422 df S 21.344140 14.068667 5.353539 -0.004680 0.001172 0.006599 df Au 13.347672 25.144750 15.771673 -0.000527 -0.004209 0.003049 df Au 10.527047 17.738495 10.610573 0.001705 0.004378 -0.004343 df S 7.415515 14.696463 9.550918 0.001035 0.002253 0.007352 df S 12.870716 29.475611 16.691957 -0.005877 -0.005964 -0.005810 df Au 10.558104 11.996863 18.213717 -0.003994 -0.002294 0.000866 df Au 10.660294 12.155059 7.887169 -0.001933 -0.003708 0.000087 df Au 17.023142 29.516592 18.333494 -0.000077 0.004936 0.001251 df Au 17.332271 29.562433 8.155245 -0.001212 0.003897 -0.001194 df Au 29.189539 15.242340 18.239690 0.003015 0.000379 0.003066 df Au 28.949092 15.124751 8.075273 0.004672 -0.000171 -0.000046 df Au 20.661870 10.001929 6.737637 -0.009734 -0.000161 -0.006006 df S 20.203277 6.246221 8.921118 0.012833 0.001867 0.004217 df Au 20.851972 6.802125 13.159971 -0.000906 0.005749 -0.000537 df Au 20.211477 9.735612 19.634804 0.006036 0.002698 0.004648 df S 21.761399 6.352724 17.367600 -0.012204 -0.002197 -0.004302 df Au 25.919607 24.820310 6.861787 0.003637 -0.012295 -0.002563 df S 29.262649 26.371670 9.181633 -0.011722 0.010625 0.001485 df Au 28.485985 26.697858 13.420383 -0.000850 -0.001556 0.000294 df Au 26.025798 24.367139 19.835558 -0.009293 0.006646 0.004959 df S 28.200275 27.464989 17.665525 0.006063 -0.012041 -0.001969 df Au 10.442389 21.822351 6.663725 0.007776 0.010222 -0.006445 df S 7.380641 24.079586 8.825603 -0.002280 -0.012082 0.002304 df Au 7.366903 23.233538 13.076708 0.001508 -0.001727 -0.000297 df Au 10.340439 22.288664 19.630034 -0.001180 -0.010418 0.004375 df S 6.684144 22.676078 17.320330 0.007618 0.012705 -0.000888 df Au 18.904830 18.904684 13.248586 0.001173 0.000286 0.000287 df C 5.367636 16.066259 7.088423 0.002134 0.001582 -0.001658 df C 13.319251 6.431620 6.844253 0.000532 -0.001312 0.004352 df C 5.500440 15.858086 19.429281 -0.000738 0.001571 -0.004300 df C 13.144259 6.194154 19.222209 0.002314 0.000667 0.001188 df C 4.076193 24.561808 18.536124 -0.001582 0.003299 0.000346 df C 4.144823 24.274967 7.646083 -0.003960 -0.001454 0.000525 df C 14.757994 20.480412 2.283779 0.001728 0.003110 0.002162 df C 14.712901 20.474372 24.045530 -0.002576 -0.002648 -0.003097 df C 10.676375 30.129413 19.291194 -0.000597 -0.002423 0.001432 df C 22.910119 31.939417 19.643250 0.001971 0.000223 -0.004107 df C 23.152277 32.160141 7.182909 0.001776 -0.002050 -0.001806 df C 10.987239 30.009451 6.870560 -0.001845 -0.000364 0.003881 df C 22.330503 21.580741 2.494525 0.004741 0.000859 0.001284 df C 31.113173 29.000629 7.940967 0.000803 0.004068 -0.000765 df C 31.173863 28.754206 18.825555 0.003926 -0.000154 -0.000804 df C 22.319792 21.712277 24.188129 -0.002654 0.002558 -0.002338 df C 32.724174 20.373400 19.442976 -0.001978 0.001391 0.002140 df C 27.927493 8.755131 19.583640 0.000778 -0.001076 -0.004079 df C 28.207500 8.596679 7.302116 -0.002331 0.001499 -0.001519 df C 32.574656 20.311831 7.039195 0.000515 0.001304 0.004435 df C 19.754251 14.437923 2.310427 -0.003745 0.000313 0.001800 df C 21.602672 3.412921 7.542667 0.003955 -0.003393 -0.000366 df C 21.206152 3.263521 18.806826 -0.003285 -0.004975 0.001619 df C 19.537960 14.511402 24.044028 0.003431 -0.000260 -0.002495 df H 4.695606 14.524136 5.870373 0.000893 -0.002070 -0.000538 df H 6.219046 17.594515 5.944072 -0.001807 0.005650 -0.005646 df H 3.808824 16.808913 8.245970 0.002164 -0.002067 0.006668 df H 11.773559 5.907099 8.152357 -0.006498 -0.007752 0.001211 df H 15.042824 5.341519 7.260076 0.002400 -0.000212 0.001165 df H 12.695349 6.165802 4.882477 0.000343 0.009209 -0.001759 df H 5.082114 15.250661 21.369503 0.008936 -0.001568 0.001957 df H 4.648220 14.526872 18.065026 -0.007909 -0.003861 -0.001357 df H 4.840235 17.800392 19.075983 -0.000373 0.002514 -0.001170 df H 14.677322 4.934966 18.608684 0.002493 0.001878 -0.002231 df H 11.310298 5.216651 19.285255 -0.004927 0.004649 -0.005496 df H 13.607823 7.028636 21.076874 0.001049 -0.002429 0.006962 df H 4.283102 24.442435 20.595276 0.004887 -0.003286 0.000076 df H 2.469988 23.417062 17.886603 0.005525 -0.009190 -0.004007 df H 3.982004 26.536583 17.874833 -0.002251 0.005108 -0.000892 df H 2.805345 22.824707 8.317160 -0.006094 -0.001699 0.000732 df H 4.353649 24.237430 5.586334 0.005707 -0.000451 0.001019 df H 3.634381 26.179372 8.297081 0.008997 0.003172 0.003757 df H 13.408518 19.504243 1.046389 -0.005808 -0.005149 0.009938 df H 16.671298 19.725138 2.042146 0.000510 -0.001740 0.003868 df H 14.705753 22.548852 1.981291 0.000234 0.006342 -0.007021 df H 16.501493 21.292688 24.698385 -0.000398 0.008123 -0.009446 df H 14.815989 18.395064 23.878325 0.001546 -0.007397 0.006013 df H 13.166467 21.026085 25.309883 -0.001751 0.001574 -0.002385 df H 11.141224 29.288373 21.143156 -0.002706 0.000115 0.007046 df H 8.832130 29.427452 18.639345 0.000283 -0.002989 -0.002607 df H 10.736782 32.206384 19.375559 0.006790 0.002312 -0.005761 df H 22.197608 33.381257 18.310997 0.000584 0.008716 -0.001082 df H 24.920905 31.533169 19.290288 0.002313 -0.000768 -0.001147 df H 22.588488 32.557160 21.598471 -0.005841 -0.007040 0.001654 df H 22.416981 34.102111 7.065258 -0.007491 0.000034 0.005905 df H 22.992664 31.182403 5.347678 0.002483 0.000846 -0.006654 df H 25.120355 32.104226 7.846787 0.000561 -0.003095 0.002876 df H 9.204180 29.000141 7.238194 -0.001947 -0.001550 0.001426 df H 11.080717 30.701765 4.916179 0.007545 -0.004805 -0.001822 df H 11.229790 31.596746 8.204741 -0.003256 0.007900 0.001165 df H 24.064343 21.549983 1.321097 0.005366 -0.003483 -0.007345 df H 20.684840 22.207766 1.397910 -0.001541 0.011055 0.008991 df H 21.986985 19.740156 3.411208 -0.002874 -0.004400 0.007090 df H 30.945952 28.849388 5.879843 -0.002967 -0.003788 -0.000369 df H 33.011794 28.441893 8.573143 -0.001883 -0.010124 0.004110 df H 30.567235 30.890439 8.624717 0.000626 0.004746 0.000791 df H 31.011632 30.715078 18.160214 -0.009473 0.000230 -0.003905 df H 32.919934 27.837305 18.150857 0.005796 0.000105 -0.000957 df H 30.989165 28.655101 20.884080 -0.005813 -0.002765 -0.001471 df H 20.780713 20.348286 24.433682 0.000788 -0.001840 -0.004197 df H 21.671509 23.676871 24.484962 -0.002324 0.005545 0.007015 df H 23.925554 21.252040 25.417900 0.007283 -0.003129 -0.010761 df H 33.082271 22.332863 18.856520 -0.003750 0.000576 -0.004038 df H 34.463114 19.235658 19.533070 -0.001623 -0.007730 -0.005914 df H 31.718346 20.338406 21.272800 0.001366 0.001840 0.008055 df H 28.228008 7.825467 17.731661 0.003543 -0.010819 -0.003668 df H 26.489466 7.719027 20.668455 -0.004465 0.005026 0.001783 df H 29.708392 8.829893 20.649489 0.001145 0.001159 0.000693 df H 28.290527 6.874337 8.464108 0.000754 0.002453 0.006564 df H 29.914233 8.763385 6.130326 0.001245 0.002087 -0.000369 df H 26.492917 8.589354 6.109502 -0.003565 -0.004170 -0.005247 df H 32.630598 22.352603 7.443683 -0.000960 0.002182 0.001275 df H 33.142861 19.897342 5.086440 -0.008448 -0.004448 -0.001912 df H 33.785437 19.249040 8.370769 0.009675 -0.001770 0.001237 df H 21.271223 13.676922 1.114136 0.007523 -0.002542 0.009654 df H 19.563501 16.481215 2.027373 0.001633 0.001422 0.003963 df H 17.947421 13.442930 1.977873 -0.005055 -0.002417 -0.007480 df H 20.130888 3.045955 6.127956 -0.008583 0.009751 0.004942 df H 21.563873 1.955867 9.024914 -0.002169 -0.000205 0.003912 df H 23.496132 3.652462 6.705086 0.004346 -0.000729 -0.003070 df H 22.757663 3.342190 20.184008 0.005431 0.012366 -0.004542 df H 21.607830 1.868752 17.321528 0.001743 0.001516 -0.004540 df H 19.345611 2.971678 19.703866 -0.004492 -0.002488 0.004024 df H 21.258834 15.685455 23.879834 0.005125 0.005477 0.006094 df H 19.858378 12.921761 25.334186 -0.000663 -0.002192 -0.002040 df H 17.906016 15.621733 24.675969 -0.006817 -0.004661 -0.009288 df binding energy -20.5452555Ha -559.06508eV -12892.600kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.2788261Ha Electrostatic = -5.7096072Ha Exchange-correlation = 7.5124379Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3751824Ha ===================== Total DFT-D energy = -18978.7276655Ha Total Energy Binding E Time Iter Ef -18978.727666Ha -20.5452555Ha 11.0m 16 Df binding energy extrapolated to T=0K -20.5452555 Ha -559.06508 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 11 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.467873 10.603994 9.333550 2 S 7.603601 11.830548 11.203953 3 Au 8.589428 10.618153 4.682005 4 S 7.218489 10.167534 2.801508 5 Au 9.540991 12.810033 7.010682 6 Au 11.611410 13.981854 8.493963 7 Au 7.218348 13.272838 5.526707 8 Au 7.793374 8.194804 6.967128 9 Au 5.700685 9.381087 8.418815 10 Au 8.590864 5.947164 5.528543 11 Au 12.245281 11.834598 7.001820 12 Au 14.315434 10.885470 8.412566 13 Au 11.729018 14.091208 5.670541 14 Au 14.242607 10.787133 5.582430 15 Au 7.211765 11.017758 6.966453 16 S 4.749498 8.442132 10.354895 17 S 15.462050 10.269870 3.628261 18 Au 12.682254 8.984049 7.028035 19 Au 11.186858 10.952292 9.330511 20 S 12.594824 11.050869 11.211748 21 Au 11.258514 11.255903 4.532546 22 S 11.714507 12.726936 2.607390 23 Au 12.655710 6.606122 8.513595 24 S 11.258816 16.336759 5.182991 25 S 11.235584 15.288489 10.426399 26 Au 10.517466 7.082841 6.994995 27 S 14.053097 6.339011 10.408279 28 Au 12.766330 6.466313 5.692094 29 S 14.989197 5.853334 5.161265 30 S 16.468064 10.025678 8.852155 31 Au 8.580529 5.813023 8.341794 32 S 6.709426 4.451558 8.784583 33 S 7.540876 5.178715 3.550721 34 S 7.160647 14.624369 3.593133 35 Au 10.138914 8.392700 9.349272 36 S 9.591558 6.985368 11.205166 37 Au 10.394791 8.560602 4.709250 38 S 11.294832 7.444818 2.832971 39 Au 7.063284 13.306029 8.346010 40 Au 5.570674 9.386808 5.614873 41 S 3.924121 7.777033 5.054128 42 S 6.810890 15.597821 8.833003 43 Au 5.587108 6.348466 9.638284 44 Au 5.641185 6.432180 4.173710 45 Au 9.008259 15.619508 9.701667 46 Au 9.171843 15.643766 4.315570 47 Au 15.446439 8.065899 9.652029 48 Au 15.319200 8.003673 4.273250 49 Au 10.933791 5.292793 3.565404 50 S 10.691114 3.305358 4.720852 51 Au 11.034388 3.599530 6.963957 52 Au 10.695453 5.151864 10.390291 53 S 11.515636 3.361717 9.190538 54 Au 13.716065 13.134343 3.631101 55 S 15.485127 13.955287 4.858711 56 Au 15.074134 14.127898 7.101761 57 Au 13.772259 12.894535 10.496525 58 S 14.922943 14.533847 9.348193 59 Au 5.525874 11.547891 3.526292 60 S 3.905667 12.742368 4.670308 61 Au 3.898397 12.294659 6.919896 62 Au 5.471925 11.794653 10.387766 63 S 3.537097 11.999664 9.165524 64 Au 10.004005 10.003928 7.010850 65 C 2.840431 8.501898 3.751032 66 C 7.048244 3.403467 3.621823 67 C 2.910707 8.391738 10.281533 68 C 6.955642 3.277805 10.171955 69 C 2.157028 12.997549 9.808894 70 C 2.193346 12.845759 4.046133 71 C 7.809594 10.837767 1.208524 72 C 7.785732 10.834571 12.724347 73 C 5.649694 15.943799 10.208460 74 C 12.123513 16.901612 10.394760 75 C 12.251657 17.018414 3.801032 76 C 5.814197 15.880318 3.635744 77 C 11.816793 11.420036 1.320046 78 C 16.464382 15.346472 4.202179 79 C 16.496498 15.216071 9.962054 80 C 11.811125 11.489642 12.799807 81 C 17.316887 10.781139 10.288780 82 C 14.778593 4.633016 10.363216 83 C 14.926766 4.549166 3.864113 84 C 17.237766 10.748558 3.724982 85 C 10.453499 7.640220 1.222625 86 C 11.431642 1.806040 3.991408 87 C 11.221812 1.726981 9.952144 88 C 10.339043 7.679103 12.723552 89 H 2.484808 7.685842 3.106468 90 H 3.290978 9.310616 3.145467 91 H 2.015543 8.894894 4.363579 92 H 6.230299 3.125902 4.314042 93 H 7.960319 2.826610 3.841867 94 H 6.718089 3.262802 2.583695 95 H 2.689339 8.070302 11.308254 96 H 2.459732 7.687290 9.559600 97 H 2.561342 9.419562 10.094576 98 H 7.766904 2.611471 9.847292 99 H 5.985152 2.760533 10.205317 100 H 7.200950 3.719394 11.153402 101 H 2.266520 12.934380 10.898551 102 H 1.307061 12.391775 9.465183 103 H 2.107186 14.042555 9.458954 104 H 1.484524 12.078315 4.401251 105 H 2.303852 12.825895 2.956161 106 H 1.923232 13.853527 4.390626 107 H 7.095482 10.321201 0.553725 108 H 8.822071 10.438093 1.080657 109 H 7.781950 11.932339 1.048454 110 H 8.732214 11.267605 13.069823 111 H 7.840284 9.734249 12.635866 112 H 6.967394 11.126525 13.393414 113 H 5.895682 15.498740 11.188476 114 H 4.673762 15.572337 9.863517 115 H 5.681660 17.042885 10.253104 116 H 11.746468 17.664601 9.689762 117 H 13.187575 16.686634 10.207981 118 H 11.953313 17.228507 11.429418 119 H 11.862556 18.046060 3.738774 120 H 12.167194 16.501017 2.829869 121 H 13.293119 16.988825 4.152341 122 H 4.870642 15.346213 3.830287 123 H 5.863663 16.246674 2.601530 124 H 5.942549 16.720278 4.341762 125 H 12.734302 11.403760 0.699094 126 H 10.945946 11.751844 0.739742 127 H 11.635011 10.446041 1.805134 128 H 16.375893 15.266439 3.111479 129 H 17.469089 15.050802 4.536712 130 H 16.175484 16.346516 4.564003 131 H 16.410649 16.253719 9.609972 132 H 17.420479 14.730867 9.605020 133 H 16.398760 15.163627 11.051379 134 H 10.996680 10.767849 12.929748 135 H 11.468069 12.529261 12.956884 136 H 12.660858 11.246096 13.450574 137 H 17.506384 11.818042 9.978441 138 H 18.237095 10.179072 10.336455 139 H 16.784626 10.762621 11.257081 140 H 14.937619 4.141059 9.383191 141 H 14.017622 4.084733 10.937275 142 H 15.721004 4.672578 10.927239 143 H 14.970702 3.637743 4.479013 144 H 15.829931 4.637384 3.244029 145 H 14.019448 4.545290 3.233009 146 H 17.267369 11.828488 3.939028 147 H 17.538447 10.529220 2.691628 148 H 17.878483 10.186154 4.429620 149 H 11.256246 7.237515 0.589575 150 H 10.352559 8.721483 1.072839 151 H 9.497366 7.113692 1.046645 152 H 10.652807 1.611850 3.242775 153 H 11.411110 1.035000 4.775779 154 H 12.433618 1.932800 3.548179 155 H 12.042837 1.768611 10.680917 156 H 11.434371 0.988901 9.166158 157 H 10.237256 1.572544 10.426837 158 H 11.249690 8.300385 12.636664 159 H 10.508601 6.837901 13.406274 160 H 9.475455 8.266665 13.057960 ---------------------------------------------------------------------- Energy is -20.545255480 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 2.971 4.544 Dihedral: 7 39 9 40 -5.742 -5.496 Dihedral: 40 9 31 10 3.870 5.258 Dihedral: 10 31 23 28 -5.852 -5.341 Dihedral: 28 23 12 14 3.771 4.829 Dihedral: 14 12 6 13 -5.674 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 11 -18978.7276655 -0.0484356 0.012833 0.100157 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.385739Ha -20.2033288Ha 1.45E-02 11.1m 1 Ef -18978.388175Ha -20.2057651Ha 1.13E-02 11.2m 2 Ef -18978.396135Ha -20.2137247Ha 2.70E-03 11.2m 3 Ef -18978.395197Ha -20.2127866Ha 1.11E-03 11.2m 4 Ef -18978.395038Ha -20.2126276Ha 5.83E-04 11.3m 5 Ef -18978.395004Ha -20.2125943Ha 2.50E-04 11.3m 6 Ef -18978.395018Ha -20.2126080Ha 1.11E-04 11.4m 7 Ef -18978.395034Ha -20.2126236Ha 5.60E-05 11.4m 8 Ef -18978.395040Ha -20.2126302Ha 3.08E-05 11.5m 9 Ef -18978.395042Ha -20.2126321Ha 1.86E-05 11.5m 10 Ef -18978.395043Ha -20.2126327Ha 1.03E-05 11.6m 11 Ef -18978.395042Ha -20.2126317Ha 5.31E-06 11.6m 12 Ef -18978.395041Ha -20.2126309Ha 2.81E-06 11.7m 13 Ef -18978.395041Ha -20.2126305Ha 1.53E-06 11.7m 14 Ef -18978.395040Ha -20.2126304Ha 8.11E-07 11.8m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15258Ha -4.152eV Energy of Lowest Unoccupied Molecular Orbital: -0.11470Ha -3.121eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.995628 20.042101 17.671639 -0.000774 -0.003743 -0.007742 df S 14.388484 22.406644 21.206500 -0.005866 0.001137 -0.005367 df Au 16.238056 20.093346 8.795303 0.000221 -0.001336 0.008286 df S 13.623367 19.162069 5.264262 0.001739 0.000976 0.006120 df Au 18.027962 24.193561 13.247557 0.001173 -0.001488 0.000105 df Au 21.932941 26.435188 16.070101 0.004736 -0.002451 -0.002561 df Au 13.644959 25.099667 10.422414 -0.002913 -0.004997 0.003628 df Au 14.739633 15.490568 13.165849 0.000631 0.001593 -0.000520 df Au 10.762314 17.706090 15.933646 0.000292 0.006068 -0.003819 df Au 16.220204 11.232141 10.424662 0.006010 -0.000012 0.004985 df Au 23.147145 22.365071 13.225300 -0.004676 -0.002777 -0.002403 df Au 27.070408 20.562616 15.907441 -0.003114 0.003281 0.006587 df Au 22.159567 26.650420 10.699953 0.002295 -0.002226 -0.004110 df Au 26.933023 20.366732 10.525662 -0.003040 0.005590 0.003701 df Au 13.605419 20.826111 13.161870 0.004596 -0.002714 0.001578 df S 8.979492 15.915346 19.610933 0.002725 0.007071 -0.002206 df S 29.224132 19.373644 6.808428 -0.004458 0.005605 0.002003 df Au 23.958543 16.983615 13.283610 -0.001867 0.000313 -0.000754 df Au 21.136423 20.703763 17.686672 0.000142 0.000815 -0.008798 df S 23.842826 20.836824 21.224291 -0.003567 0.001078 -0.007575 df Au 21.267165 21.293590 8.530263 0.003543 -0.003549 0.003626 df S 22.125494 24.046976 4.877655 0.005441 0.001949 -0.002418 df Au 23.932188 12.487817 16.113919 -0.004676 -0.004503 -0.006238 df S 21.241232 30.908190 9.795856 0.004147 -0.004370 0.004342 df S 21.197478 28.902560 19.745839 0.003616 -0.004534 -0.000633 df Au 19.875057 13.364397 13.213084 0.001217 0.004897 0.001348 df S 26.580552 12.003460 19.718780 -0.003174 0.007488 -0.000052 df Au 24.146505 12.214077 10.756188 -0.004488 -0.000306 -0.005571 df S 28.365885 11.071908 9.748117 -0.001050 0.003708 0.004852 df S 31.150339 18.911328 16.722037 -0.003120 0.004276 -0.004286 df Au 16.198454 10.971402 15.778526 0.003173 0.001284 0.004490 df S 12.633257 8.410966 16.600200 0.005125 0.000547 -0.004960 df S 14.219062 9.800759 6.665040 0.007372 0.001144 0.001128 df S 13.560804 27.659143 6.748498 -0.002757 -0.006295 0.001507 df Au 19.147387 15.859626 17.698054 0.004967 0.000699 -0.006304 df S 18.069087 13.189961 21.207429 0.002482 -0.005609 -0.004990 df Au 19.660518 16.192034 8.856067 -0.004700 -0.003258 0.008390 df S 21.410969 14.075414 5.320062 -0.003781 0.000495 0.006368 df Au 13.342353 25.165891 15.783130 -0.000997 -0.003864 0.005130 df Au 10.512269 17.722186 10.608495 0.001453 0.004698 -0.006245 df S 7.406133 14.656316 9.545119 0.003432 -0.001636 0.005349 df S 12.892569 29.519675 16.691452 -0.002358 -0.004831 -0.004679 df Au 10.571030 12.009545 18.209929 -0.003023 -0.000593 0.000120 df Au 10.671975 12.167509 7.883002 -0.000372 -0.003004 0.000917 df Au 17.028176 29.497592 18.328066 0.000870 0.003107 0.000456 df Au 17.332708 29.545817 8.159851 -0.001559 0.002115 -0.000527 df Au 29.183635 15.233095 18.220734 0.001231 -0.000106 0.001992 df Au 28.931462 15.129998 8.073207 0.003335 0.001112 0.000859 df Au 20.708451 10.022241 6.732658 -0.007795 0.002467 -0.007687 df S 20.107693 6.237411 8.892292 0.007321 0.002854 0.002815 df Au 20.854440 6.770067 13.158324 -0.000980 0.004676 -0.000410 df Au 20.178112 9.740057 19.645898 0.003753 0.004005 0.006240 df S 21.861556 6.371717 17.390001 -0.006660 0.000873 -0.003393 df Au 25.885501 24.870570 6.842720 -0.000236 -0.010860 -0.004676 df S 29.327227 26.294888 9.166535 -0.009567 0.005426 0.000442 df Au 28.504191 26.713402 13.426953 0.000087 -0.000884 0.000774 df Au 26.056641 24.319286 19.841943 -0.009885 0.003085 0.006531 df S 28.142212 27.537873 17.690441 0.002215 -0.009442 -0.000332 df Au 10.426160 21.763489 6.660575 0.008869 0.007070 -0.007984 df S 7.412660 24.166061 8.801719 0.000947 -0.008130 0.000728 df Au 7.345390 23.243010 13.072770 0.000570 -0.001378 -0.000615 df Au 10.363281 22.331055 19.641508 0.001882 -0.009368 0.006379 df S 6.649501 22.586095 17.336972 0.007887 0.007890 0.000283 df Au 18.901528 18.904410 13.247801 0.001087 0.000319 0.000168 df C 5.355763 16.063970 7.102639 0.002794 0.001355 0.000370 df C 13.324786 6.438701 6.825133 0.001750 0.000533 0.004108 df C 5.508193 15.857404 19.448852 0.001172 0.002194 -0.003518 df C 13.133128 6.185385 19.212411 0.002351 0.001286 -0.000298 df C 4.067027 24.560020 18.535545 -0.000766 0.003597 -0.000223 df C 4.143750 24.280510 7.642962 -0.003335 -0.002147 0.001168 df C 14.751951 20.466606 2.276604 0.001315 0.002436 0.004064 df C 14.729623 20.485225 24.053413 -0.001692 -0.001597 -0.004773 df C 10.674683 30.143845 19.281750 -0.000047 -0.002367 -0.000239 df C 22.905526 31.932638 19.661666 0.001600 -0.001461 -0.003824 df C 23.148887 32.174609 7.192419 0.001161 -0.002494 -0.000075 df C 10.993854 30.004564 6.852428 -0.000857 -0.001796 0.003499 df C 22.307864 21.571364 2.498267 0.005169 0.002416 0.004419 df C 31.120327 29.000575 7.942481 -0.000380 0.004216 -0.000306 df C 31.175028 28.760702 18.830230 0.003695 -0.000905 -0.001216 df C 22.329117 21.701685 24.197753 -0.002215 0.002152 -0.004378 df C 32.739288 20.371828 19.431012 -0.002426 0.000957 0.000323 df C 27.913804 8.761370 19.599439 -0.000787 0.000250 -0.004225 df C 28.214503 8.586815 7.315569 -0.002527 0.001606 0.000563 df C 32.566894 20.312273 7.019497 -0.001467 0.001420 0.004227 df C 19.768280 14.437055 2.305067 -0.003186 0.000169 0.003767 df C 21.598264 3.412927 7.533830 0.004342 -0.002313 0.000291 df C 21.212414 3.264604 18.811093 -0.004139 -0.003704 0.000704 df C 19.521396 14.517526 24.049599 0.002467 -0.000784 -0.004388 df H 4.690770 14.534258 5.871530 0.001465 -0.000851 0.000342 df H 6.225378 17.577551 5.957319 -0.002511 0.004861 -0.005290 df H 3.763330 16.837192 8.200341 -0.000845 -0.000248 0.004166 df H 11.792535 5.930415 8.146409 -0.004801 -0.007319 -0.000065 df H 15.037498 5.338096 7.258457 0.001561 -0.001765 0.001320 df H 12.677308 6.100714 4.882789 -0.000415 0.006918 -0.001174 df H 5.014965 15.245983 21.368838 0.006653 -0.001750 0.000928 df H 4.671807 14.537713 18.072337 -0.007058 -0.002375 0.000053 df H 4.843117 17.793817 19.076679 -0.001601 0.001880 -0.001384 df H 14.674700 4.922315 18.625533 0.002482 0.000757 -0.000427 df H 11.319980 5.174738 19.330789 -0.004170 0.003448 -0.003793 df H 13.606050 7.038077 21.050269 0.000695 -0.003105 0.005078 df H 4.262856 24.456415 20.596397 0.004111 -0.002655 -0.000150 df H 2.420259 23.457442 17.907766 0.003497 -0.008008 -0.003405 df H 3.969647 26.542171 17.883210 -0.004661 0.006577 0.000096 df H 2.800687 22.825428 8.309558 -0.008633 -0.001446 -0.000081 df H 4.329268 24.239271 5.580843 0.004873 -0.000361 0.001050 df H 3.579731 26.177229 8.277765 0.007177 0.003219 0.003176 df H 13.433974 19.532622 0.975437 -0.004935 -0.003880 0.008084 df H 16.671664 19.734614 2.025957 0.000090 -0.000771 0.002929 df H 14.709014 22.534387 1.993756 0.000751 0.004676 -0.007700 df H 16.520078 21.246004 24.771672 0.000163 0.006142 -0.006735 df H 14.811184 18.408910 23.871643 0.001494 -0.006283 0.007174 df H 13.177057 21.016426 25.313148 -0.000702 0.000830 -0.003459 df H 11.150726 29.285239 21.117477 -0.003158 0.000645 0.005404 df H 8.823781 29.435149 18.655520 -0.000624 -0.002443 -0.000815 df H 10.694355 32.218249 19.421689 0.005359 0.002032 -0.004030 df H 22.195912 33.357061 18.317140 0.001489 0.007372 0.000216 df H 24.914153 31.532952 19.290824 0.002499 0.000519 -0.001348 df H 22.617777 32.617566 21.599153 -0.004881 -0.004921 0.001147 df H 22.453728 34.126998 7.018149 -0.006074 0.000607 0.004169 df H 22.984209 31.176569 5.373413 0.002720 0.001462 -0.005149 df H 25.126448 32.114567 7.829499 0.001382 -0.002388 0.001098 df H 9.210667 29.002647 7.236727 -0.002505 -0.000303 0.001548 df H 11.034574 30.749224 4.916189 0.005984 -0.003287 -0.001037 df H 11.239402 31.574165 8.198222 -0.003664 0.006222 -0.000224 df H 24.057604 21.604194 1.380355 0.001867 -0.000555 -0.002413 df H 20.674476 22.139701 1.356003 -0.001540 0.007952 0.008431 df H 21.965250 19.706634 3.355784 -0.004231 -0.004054 0.003564 df H 30.958099 28.865256 5.879478 -0.002405 -0.003062 -0.000349 df H 33.042956 28.493133 8.552022 -0.000502 -0.008616 0.003566 df H 30.575536 30.899419 8.616694 0.002329 0.007060 -0.000117 df H 31.064001 30.731588 18.180156 -0.007887 0.000749 -0.003513 df H 32.926074 27.841582 18.159016 0.008118 0.001283 -0.000212 df H 31.013669 28.666776 20.891299 -0.005031 -0.002340 -0.001436 df H 20.775017 20.357546 24.451322 0.000680 -0.000894 -0.003230 df H 21.672687 23.663471 24.473179 -0.002279 0.004093 0.007823 df H 23.892196 21.270602 25.491094 0.006300 -0.002454 -0.008962 df H 33.100772 22.343422 18.881225 -0.002449 0.001568 -0.001960 df H 34.495354 19.268621 19.580799 -0.001145 -0.006370 -0.004215 df H 31.710499 20.333316 21.242647 0.002116 0.001979 0.006383 df H 28.221660 7.854478 17.740575 0.003705 -0.010916 -0.002298 df H 26.514726 7.652377 20.670137 -0.003387 0.001047 0.002075 df H 29.702134 8.821243 20.644840 -0.000514 0.000952 -0.000541 df H 28.288199 6.822985 8.419594 0.000630 -0.000563 0.004149 df H 29.908472 8.752995 6.130648 -0.000009 0.002034 0.000380 df H 26.503597 8.602407 6.121649 -0.002611 -0.004365 -0.004929 df H 32.634706 22.349121 7.442539 0.000680 0.002208 0.001483 df H 33.209517 19.914388 5.087164 -0.006201 -0.004004 -0.001329 df H 33.756329 19.253893 8.364616 0.008346 -0.000541 -0.000114 df H 21.235236 13.683237 1.045334 0.006188 -0.002291 0.008008 df H 19.555105 16.475314 2.014020 0.001203 0.000554 0.003239 df H 17.956210 13.451188 1.990648 -0.004164 -0.001409 -0.008414 df H 20.162764 2.991740 6.097079 -0.007771 0.008281 0.004228 df H 21.573032 1.949521 9.011186 -0.001566 -0.001098 0.003106 df H 23.500636 3.638470 6.702012 0.005450 -0.003164 -0.004316 df H 22.743136 3.279252 20.213526 0.004968 0.010524 -0.003770 df H 21.602477 1.851674 17.337840 0.001502 -0.000052 -0.003602 df H 19.347366 2.956984 19.704421 -0.004867 -0.005308 0.005390 df H 21.250707 15.672369 23.871614 0.004237 0.005019 0.007350 df H 19.863426 12.935344 25.337280 -0.000483 -0.000772 -0.003019 df H 17.936673 15.660328 24.746247 -0.005610 -0.002947 -0.006560 df binding energy -20.5860019Ha -560.17385eV -12918.169kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.2125261Ha Electrostatic = -5.7749881Ha Exchange-correlation = 7.4689615Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3733715Ha ===================== Total DFT-D energy = -18978.7684120Ha Total Energy Binding E Time Iter Ef -18978.768412Ha -20.5860019Ha 12.0m 16 Df binding energy extrapolated to T=0K -20.5860019 Ha -560.17385 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 12 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.464522 10.605823 9.351429 2 S 7.614058 11.857085 11.221997 3 Au 8.592809 10.632941 4.654274 4 S 7.209175 10.140130 2.785728 5 Au 9.539986 12.802681 7.010305 6 Au 11.606413 13.988899 8.503931 7 Au 7.220602 13.282172 5.515304 8 Au 7.799878 8.197256 6.967067 9 Au 5.695171 9.369659 8.431722 10 Au 8.583362 5.943793 5.516494 11 Au 12.248942 11.835086 6.998527 12 Au 14.325043 10.881268 8.417855 13 Au 11.726338 14.102795 5.662171 14 Au 14.252342 10.777611 5.569941 15 Au 7.199677 11.020703 6.964962 16 S 4.751742 8.422039 10.377659 17 S 15.464745 10.252091 3.602865 18 Au 12.678315 8.987342 7.029384 19 Au 11.184914 10.955960 9.359384 20 S 12.617080 11.026372 11.231411 21 Au 11.254099 11.268082 4.514021 22 S 11.708307 12.725112 2.581144 23 Au 12.664369 6.608268 8.527119 24 S 11.240376 16.355910 5.183744 25 S 11.217222 15.294576 10.449048 26 Au 10.517427 7.072134 6.992063 27 S 14.065822 6.351958 10.434729 28 Au 12.777780 6.463411 5.691929 29 S 15.010580 5.859002 5.158481 30 S 16.484050 10.007444 8.848921 31 Au 8.571853 5.805816 8.349636 32 S 6.685232 4.450892 8.784447 33 S 7.524404 5.186338 3.526987 34 S 7.176068 14.636588 3.571151 35 Au 10.132361 8.392553 9.365407 36 S 9.561749 6.979827 11.222488 37 Au 10.403898 8.568455 4.686429 38 S 11.330197 7.448388 2.815255 39 Au 7.060469 13.317216 8.352073 40 Au 5.562853 9.378177 5.613774 41 S 3.919157 7.755789 5.051059 42 S 6.822454 15.621139 8.832736 43 Au 5.593948 6.355178 9.636279 44 Au 5.647366 6.438768 4.171505 45 Au 9.010923 15.609454 9.698795 46 Au 9.172074 15.634973 4.318007 47 Au 15.443314 8.061007 9.641997 48 Au 15.309870 8.006450 4.272157 49 Au 10.958440 5.303541 3.562769 50 S 10.640533 3.300696 4.705598 51 Au 11.035695 3.582565 6.963085 52 Au 10.677797 5.154216 10.396161 53 S 11.568637 3.371767 9.202392 54 Au 13.698017 13.160939 3.621012 55 S 15.519300 13.914655 4.850721 56 Au 15.083768 14.136124 7.105237 57 Au 13.788581 12.869212 10.499904 58 S 14.892217 14.572415 9.361378 59 Au 5.517286 11.516743 3.524625 60 S 3.922611 12.788129 4.657669 61 Au 3.887013 12.299671 6.917812 62 Au 5.484012 11.817085 10.393838 63 S 3.518764 11.952047 9.174330 64 Au 10.002258 10.003783 7.010434 65 C 2.834148 8.500687 3.758555 66 C 7.051173 3.407214 3.611705 67 C 2.914810 8.391377 10.291889 68 C 6.949752 3.273165 10.166770 69 C 2.152178 12.996603 9.808588 70 C 2.192778 12.848693 4.044481 71 C 7.806396 10.830462 1.204727 72 C 7.794581 10.840314 12.728518 73 C 5.648799 15.951436 10.203463 74 C 12.121082 16.898024 10.404506 75 C 12.249863 17.026070 3.806064 76 C 5.817697 15.877731 3.626149 77 C 11.804813 11.415074 1.322026 78 C 16.468168 15.346444 4.202980 79 C 16.497114 15.219508 9.964528 80 C 11.816060 11.484037 12.804899 81 C 17.324885 10.780307 10.282449 82 C 14.771349 4.636317 10.371576 83 C 14.930472 4.543947 3.871232 84 C 17.233658 10.748792 3.714558 85 C 10.460923 7.639760 1.219789 86 C 11.429309 1.806043 3.986731 87 C 11.225126 1.727554 9.954402 88 C 10.330278 7.682344 12.726500 89 H 2.482249 7.691198 3.107080 90 H 3.294328 9.301639 3.152477 91 H 1.991468 8.909858 4.339433 92 H 6.240341 3.138240 4.310894 93 H 7.957501 2.824799 3.841010 94 H 6.708543 3.228359 2.583861 95 H 2.653805 8.067827 11.307902 96 H 2.472214 7.693027 9.563469 97 H 2.562867 9.416083 10.094944 98 H 7.765517 2.604777 9.856208 99 H 5.990275 2.738354 10.229413 100 H 7.200012 3.724390 11.139323 101 H 2.255806 12.941777 10.899144 102 H 1.280746 12.413144 9.476381 103 H 2.100647 14.045512 9.463387 104 H 1.482060 12.078696 4.397229 105 H 2.290950 12.826870 2.953255 106 H 1.894312 13.852393 4.380404 107 H 7.108953 10.336218 0.516179 108 H 8.822265 10.443108 1.072090 109 H 7.783675 11.924684 1.055050 110 H 8.742049 11.242901 13.108604 111 H 7.837741 9.741576 12.632330 112 H 6.972998 11.121414 13.395141 113 H 5.900710 15.497081 11.174888 114 H 4.669344 15.576410 9.872076 115 H 5.659209 17.049163 10.277515 116 H 11.745571 17.651797 9.693013 117 H 13.184002 16.686519 10.208264 118 H 11.968812 17.260473 11.429780 119 H 11.882001 18.059230 3.713845 120 H 12.162720 16.497930 2.843488 121 H 13.296344 16.994297 4.143192 122 H 4.874075 15.347540 3.829511 123 H 5.839245 16.271789 2.601535 124 H 5.947636 16.708328 4.338312 125 H 12.730736 11.432447 0.730453 126 H 10.940462 11.715825 0.717566 127 H 11.623510 10.428301 1.775804 128 H 16.382321 15.274836 3.111286 129 H 17.485579 15.077917 4.525535 130 H 16.179877 16.351268 4.559758 131 H 16.438361 16.262456 9.620524 132 H 17.423728 14.733131 9.609337 133 H 16.411727 15.169805 11.055200 134 H 10.993665 10.772750 12.939082 135 H 11.468692 12.522170 12.950649 136 H 12.643205 11.255918 13.489306 137 H 17.516174 11.823630 9.991514 138 H 18.254155 10.196515 10.361712 139 H 16.780474 10.759927 11.241125 140 H 14.934259 4.156411 9.387908 141 H 14.030989 4.049464 10.938165 142 H 15.717692 4.668001 10.924779 143 H 14.969470 3.610568 4.455457 144 H 15.826882 4.631886 3.244199 145 H 14.025099 4.552198 3.239437 146 H 17.269543 11.826645 3.938422 147 H 17.573719 10.538240 2.692011 148 H 17.863080 10.188721 4.426364 149 H 11.237203 7.240857 0.553167 150 H 10.348116 8.718361 1.065774 151 H 9.502017 7.118062 1.053406 152 H 10.669675 1.583161 3.226435 153 H 11.415957 1.031642 4.768514 154 H 12.436001 1.925396 3.546552 155 H 12.035150 1.735305 10.696537 156 H 11.431538 0.979864 9.174790 157 H 10.238185 1.564768 10.427131 158 H 11.245390 8.293460 12.632314 159 H 10.511273 6.845089 13.407911 160 H 9.491679 8.287089 13.095150 ---------------------------------------------------------------------- Energy is -20.586001932 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 3.087 4.544 Dihedral: 7 39 9 40 -5.883 -5.496 Dihedral: 40 9 31 10 3.915 5.258 Dihedral: 10 31 23 28 -6.001 -5.341 Dihedral: 28 23 12 14 3.799 4.829 Dihedral: 14 12 6 13 -5.802 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 12 -18978.7684120 -0.0407465 0.010916 0.094119 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.418319Ha -20.2359088Ha 1.45E-02 12.1m 1 Ef -18978.420927Ha -20.2385167Ha 1.13E-02 12.1m 2 Ef -18978.428911Ha -20.2465006Ha 2.76E-03 12.2m 3 Ef -18978.427881Ha -20.2454710Ha 1.12E-03 12.2m 4 Ef -18978.427717Ha -20.2453067Ha 5.77E-04 12.3m 5 Ef -18978.427683Ha -20.2452729Ha 2.46E-04 12.3m 6 Ef -18978.427698Ha -20.2452875Ha 1.10E-04 12.4m 7 Ef -18978.427715Ha -20.2453045Ha 5.42E-05 12.4m 8 Ef -18978.427721Ha -20.2453110Ha 2.97E-05 12.5m 9 Ef -18978.427723Ha -20.2453128Ha 1.80E-05 12.5m 10 Ef -18978.427723Ha -20.2453132Ha 9.61E-06 12.5m 11 Ef -18978.427722Ha -20.2453122Ha 4.76E-06 12.6m 12 Ef -18978.427722Ha -20.2453115Ha 2.44E-06 12.6m 13 Ef -18978.427721Ha -20.2453112Ha 1.34E-06 12.7m 14 Ef -18978.427721Ha -20.2453112Ha 7.50E-07 12.7m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15340Ha -4.174eV Energy of Lowest Unoccupied Molecular Orbital: -0.11498Ha -3.129eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.991782 20.049146 17.709829 -0.000042 -0.004291 -0.004789 df S 14.409824 22.449389 21.241348 -0.006509 0.000651 -0.004486 df Au 16.243457 20.119066 8.739234 0.001687 -0.000772 0.005000 df S 13.604874 19.116563 5.232141 0.001981 0.001578 0.005697 df Au 18.024921 24.183381 13.246797 0.000946 -0.001626 0.000148 df Au 21.921126 26.448389 16.089694 0.004714 -0.001104 -0.001772 df Au 13.651109 25.118663 10.399139 -0.003267 -0.003811 0.002894 df Au 14.749370 15.492630 13.166359 0.000974 0.001556 -0.000582 df Au 10.754035 17.682659 15.959527 -0.001136 0.005069 -0.002901 df Au 16.203761 11.226143 10.398896 0.005403 -0.000996 0.004086 df Au 23.158684 22.369188 13.222631 -0.003899 -0.002542 -0.003171 df Au 27.091097 20.548968 15.908504 -0.002940 0.003317 0.008317 df Au 22.150014 26.674004 10.691062 0.002396 -0.001385 -0.005934 df Au 26.951943 20.346683 10.500612 -0.001360 0.005079 0.002640 df Au 13.580148 20.834064 13.157763 0.002941 -0.002074 0.001269 df S 8.980808 15.871877 19.650378 0.003099 0.002347 -0.003194 df S 29.233673 19.335322 6.764837 -0.003336 0.001008 0.002598 df Au 23.954353 16.988543 13.286702 -0.001610 0.000677 -0.000700 df Au 21.132877 20.708570 17.745141 -0.000803 0.000720 -0.005091 df S 23.884393 20.796323 21.264601 -0.003490 0.001329 -0.006920 df Au 21.254922 21.317097 8.496020 0.002395 -0.003962 0.001007 df S 22.110356 24.041972 4.838204 0.008801 -0.001621 -0.006381 df Au 23.949744 12.495113 16.143032 -0.003018 -0.005375 -0.005056 df S 21.204237 30.944027 9.791591 0.000461 -0.004565 0.002532 df S 21.160667 28.918393 19.783339 -0.000667 -0.002586 -0.001301 df Au 19.873771 13.341114 13.206727 0.000747 0.003078 0.001043 df S 26.607679 12.020243 19.761826 0.001182 0.010151 -0.000099 df Au 24.172474 12.211596 10.762786 -0.004129 -0.000606 -0.007075 df S 28.403006 11.080105 9.737116 0.000608 0.006987 0.002109 df S 31.178980 18.874338 16.722111 -0.003958 0.001092 -0.002490 df Au 16.176604 10.958360 15.786210 0.002749 0.000870 0.006183 df S 12.586659 8.411059 16.606189 0.002689 0.003310 -0.002989 df S 14.181048 9.813447 6.625066 0.002906 0.002671 0.001927 df S 13.591484 27.687802 6.711150 0.000608 -0.003131 0.002418 df Au 19.130712 15.859549 17.731769 0.004867 0.001576 -0.003520 df S 18.018121 13.184801 21.240708 0.002683 -0.006129 -0.004180 df Au 19.680967 16.209086 8.808172 -0.004742 -0.002616 0.005123 df S 21.473381 14.079373 5.284304 -0.003572 0.000099 0.005752 df Au 13.340167 25.191848 15.787107 -0.001283 -0.003461 0.006753 df Au 10.496715 17.699639 10.614364 0.001126 0.004662 -0.007736 df S 7.396524 14.620822 9.533168 0.005658 -0.004518 0.002563 df S 12.916263 29.563538 16.696947 0.001317 -0.003832 -0.002778 df Au 10.586001 12.021857 18.206337 -0.001909 0.001235 -0.000630 df Au 10.682366 12.182634 7.878888 0.001449 -0.002360 0.001684 df Au 17.032109 29.476920 18.322606 0.001759 0.001120 -0.000376 df Au 17.334528 29.528244 8.164615 -0.001878 0.000100 0.000258 df Au 29.175379 15.223152 18.201988 -0.000744 -0.000374 0.000774 df Au 28.911660 15.132679 8.070982 0.001775 0.002544 0.001783 df Au 20.757926 10.038041 6.737442 -0.005713 0.004298 -0.008528 df S 20.016552 6.227679 8.864926 0.001948 0.003510 0.001464 df Au 20.857663 6.736773 13.157259 -0.001162 0.003597 -0.000586 df Au 20.143813 9.741619 19.648855 0.001581 0.004460 0.007011 df S 21.955674 6.388228 17.412532 -0.000982 0.003259 -0.002071 df Au 25.855401 24.926608 6.831559 -0.003253 -0.008739 -0.005884 df S 29.392481 26.221447 9.152603 -0.006858 0.000444 -0.000304 df Au 28.519869 26.727907 13.431909 0.000776 -0.000298 0.001103 df Au 26.094903 24.273778 19.839326 -0.009565 0.000019 0.007330 df S 28.087973 27.610719 17.712437 -0.001326 -0.006348 0.000850 df Au 10.402350 21.703772 6.667425 0.008954 0.003633 -0.008426 df S 7.440544 24.249727 8.780307 0.003780 -0.003484 -0.001044 df Au 7.326014 23.252706 13.069985 -0.000014 -0.001035 -0.000580 df Au 10.382544 22.378740 19.643938 0.003982 -0.007634 0.007440 df S 6.612185 22.498541 17.351449 0.007126 0.002740 0.001074 df Au 18.897439 18.903844 13.246921 0.000853 0.000343 0.000070 df C 5.342312 16.060254 7.114555 0.002695 0.001319 0.002019 df C 13.328517 6.444749 6.803985 0.002588 0.001872 0.003271 df C 5.514413 15.855089 19.469426 0.002442 0.002301 -0.002705 df C 13.121308 6.176601 19.203652 0.002047 0.001624 -0.001520 df C 4.059758 24.554001 18.535751 0.000151 0.003850 -0.000816 df C 4.146608 24.288093 7.638373 -0.002366 -0.003005 0.001691 df C 14.745489 20.451142 2.266533 0.000690 0.001678 0.005398 df C 14.745373 20.497064 24.065521 -0.001023 -0.001113 -0.005615 df C 10.673262 30.158243 19.273385 0.000318 -0.002291 -0.001320 df C 22.900019 31.927205 19.681826 0.001095 -0.002694 -0.002892 df C 23.145059 32.189417 7.201043 0.000473 -0.002230 0.001416 df C 11.000641 30.001149 6.832890 0.000036 -0.002927 0.003139 df C 22.282925 21.561713 2.496214 0.003469 0.003106 0.006911 df C 31.127390 28.995554 7.943738 -0.001495 0.003591 0.000593 df C 31.171734 28.767609 18.836159 0.003172 -0.001818 -0.001729 df C 22.339603 21.689286 24.210539 -0.001252 0.001392 -0.005932 df C 32.754623 20.369857 19.419840 -0.002472 0.000364 -0.001423 df C 27.902603 8.766959 19.618277 -0.002445 0.001372 -0.003664 df C 28.223582 8.576901 7.326551 -0.002404 0.001287 0.002344 df C 32.560792 20.311555 6.997689 -0.002675 0.001380 0.003222 df C 19.784443 14.436819 2.296947 -0.002070 -0.000158 0.004991 df C 21.589228 3.415169 7.525981 0.004309 -0.000902 0.000767 df C 21.223004 3.269288 18.813926 -0.004484 -0.001815 -0.000147 df C 19.503940 14.523288 24.059323 0.001304 -0.000646 -0.005470 df H 4.684645 14.543655 5.871754 0.002175 0.000584 0.001527 df H 6.234101 17.557543 5.974680 -0.003210 0.003428 -0.004196 df H 3.724561 16.862136 8.156231 -0.002690 0.001047 0.001642 df H 11.814107 5.959255 8.141873 -0.002521 -0.006326 -0.001490 df H 15.030923 5.337018 7.255287 0.000457 -0.003105 0.001435 df H 12.661986 6.036187 4.884004 -0.000688 0.004815 -0.000077 df H 4.948842 15.243802 21.367832 0.004643 -0.001417 -0.000222 df H 4.700447 14.549444 18.078073 -0.005529 -0.000413 0.001692 df H 4.847291 17.785766 19.079104 -0.002735 0.001029 -0.001514 df H 14.669485 4.910184 18.640688 0.002153 -0.000241 0.001269 df H 11.332788 5.134108 19.374741 -0.002812 0.002565 -0.002422 df H 13.603774 7.050210 21.021737 0.000236 -0.003646 0.002748 df H 4.240462 24.471582 20.597854 0.003098 -0.001800 -0.000639 df H 2.372524 23.501674 17.930022 0.002224 -0.006339 -0.002665 df H 3.964678 26.539738 17.889961 -0.006791 0.007026 0.001276 df H 2.806878 22.827342 8.303366 -0.010323 -0.000658 -0.001024 df H 4.302370 24.241315 5.574582 0.003695 -0.000308 0.001318 df H 3.523728 26.171969 8.257430 0.005311 0.002762 0.002524 df H 13.461723 19.561683 0.903987 -0.003695 -0.002493 0.006513 df H 16.671916 19.743702 2.008176 -0.000379 0.000215 0.001939 df H 14.710849 22.517125 2.013772 0.001214 0.002367 -0.007838 df H 16.536469 21.198413 24.843394 0.000748 0.004474 -0.004557 df H 14.805232 18.427723 23.857065 0.001458 -0.004391 0.007845 df H 13.187003 21.007061 25.320357 0.000436 0.000146 -0.004532 df H 11.162883 29.281530 21.089343 -0.003521 0.001351 0.003083 df H 8.817058 29.444859 18.670472 -0.001226 -0.001666 0.000988 df H 10.651326 32.226864 19.466333 0.003953 0.001299 -0.002756 df H 22.192310 33.327727 18.321685 0.002419 0.005407 0.001629 df H 24.905303 31.532418 19.293083 0.002457 0.001813 -0.001477 df H 22.648797 32.675877 21.598822 -0.003619 -0.003142 0.000074 df H 22.492374 34.148361 6.972463 -0.004266 0.000077 0.002763 df H 22.973554 31.169560 5.401457 0.002824 0.002186 -0.003172 df H 25.130177 32.126574 7.813219 0.001830 -0.001509 -0.000759 df H 9.219169 29.005395 7.233479 -0.002794 0.001060 0.001547 df H 10.987612 30.794479 4.916876 0.004190 -0.002072 -0.000300 df H 11.252307 31.547690 8.193375 -0.003848 0.003987 -0.001699 df H 24.049654 21.651892 1.434163 -0.001166 0.001845 0.001969 df H 20.667181 22.071349 1.309208 -0.000686 0.004480 0.007908 df H 21.951546 19.681644 3.304794 -0.004904 -0.002351 -0.000008 df H 30.971447 28.882546 5.879346 -0.001721 -0.002033 -0.000076 df H 33.071075 28.547673 8.529638 -0.000102 -0.006566 0.002624 df H 30.579635 30.899000 8.610215 0.004059 0.008535 -0.001221 df H 31.118816 30.745552 18.201526 -0.006060 0.000625 -0.002976 df H 32.921925 27.843405 18.166041 0.009450 0.002722 0.000729 df H 31.040837 28.679672 20.899488 -0.003879 -0.001824 -0.001521 df H 20.769318 20.366623 24.470694 0.000497 0.000104 -0.002213 df H 21.676285 23.647664 24.453544 -0.001976 0.002145 0.008071 df H 23.855963 21.289646 25.565418 0.004700 -0.001508 -0.007307 df H 33.119938 22.350850 18.904964 -0.001104 0.002047 0.000296 df H 34.525259 19.304280 19.627162 -0.001294 -0.004391 -0.002773 df H 31.700860 20.326507 21.209416 0.002957 0.001987 0.004122 df H 28.211941 7.892277 17.750310 0.003419 -0.010107 -0.000499 df H 26.540405 7.593004 20.669340 -0.001862 -0.002327 0.001712 df H 29.697880 8.812624 20.641774 -0.002406 0.000850 -0.001833 df H 28.285470 6.778505 8.376497 0.000395 -0.002510 0.001578 df H 29.903941 8.741569 6.130134 -0.001589 0.001929 0.001476 df H 26.515496 8.618906 6.137679 -0.001154 -0.004312 -0.003885 df H 32.637709 22.343474 7.439623 0.002259 0.001969 0.001614 df H 33.274744 19.933741 5.088908 -0.004429 -0.003210 -0.000048 df H 33.721546 19.258280 8.359986 0.006239 0.000903 -0.001564 df H 21.196981 13.691220 0.975853 0.004185 -0.001726 0.006695 df H 19.546410 16.469527 1.998311 0.000721 -0.000352 0.002399 df H 17.968235 13.459633 2.011856 -0.002698 -0.000149 -0.008723 df H 20.199337 2.934857 6.064972 -0.006114 0.006725 0.003806 df H 21.582766 1.945016 8.995797 -0.000757 -0.001620 0.001899 df H 23.498456 3.630480 6.704308 0.005570 -0.005580 -0.005011 df H 22.724990 3.212331 20.243894 0.003614 0.008207 -0.003432 df H 21.596219 1.836656 17.355995 0.000939 -0.001193 -0.002082 df H 19.354175 2.950810 19.698671 -0.004246 -0.007734 0.006098 df H 21.239151 15.655367 23.855510 0.002671 0.004046 0.008098 df H 19.868395 12.947917 25.343814 -0.000318 0.000507 -0.003887 df H 17.969676 15.697346 24.815004 -0.003942 -0.001637 -0.004369 df binding energy -20.6170122Ha -561.01769eV -12937.629kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.1352850Ha Electrostatic = -5.8540214Ha Exchange-correlation = 7.4380730Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3717010Ha ===================== Total DFT-D energy = -18978.7994223Ha Total Energy Binding E Time Iter Ef -18978.799422Ha -20.6170122Ha 13.0m 16 Df binding energy extrapolated to T=0K -20.6170122 Ha -561.01769 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 13 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.462487 10.609551 9.371638 2 S 7.625350 11.879705 11.240437 3 Au 8.595668 10.646551 4.624604 4 S 7.199389 10.116049 2.768730 5 Au 9.538377 12.797294 7.009903 6 Au 11.600160 13.995885 8.514300 7 Au 7.223856 13.292224 5.502987 8 Au 7.805030 8.198347 6.967337 9 Au 5.690790 9.357260 8.445418 10 Au 8.574661 5.940619 5.502859 11 Au 12.255048 11.837264 6.997115 12 Au 14.335991 10.874046 8.418418 13 Au 11.721283 14.115275 5.657467 14 Au 14.262354 10.767001 5.556684 15 Au 7.186305 11.024912 6.962788 16 S 4.752439 8.399036 10.398532 17 S 15.469794 10.231812 3.579797 18 Au 12.676098 8.989950 7.031020 19 Au 11.183037 10.958503 9.390324 20 S 12.639076 11.004940 11.252742 21 Au 11.247621 11.280522 4.495900 22 S 11.700297 12.722464 2.560267 23 Au 12.673659 6.612129 8.542524 24 S 11.220799 16.374874 5.181487 25 S 11.197743 15.302955 10.468892 26 Au 10.516747 7.059813 6.988699 27 S 14.080177 6.360839 10.457508 28 Au 12.791523 6.462098 5.695421 29 S 15.030223 5.863339 5.152660 30 S 16.499206 9.987870 8.848960 31 Au 8.560290 5.798915 8.353703 32 S 6.660573 4.450941 8.787617 33 S 7.504287 5.193052 3.505834 34 S 7.192304 14.651754 3.551388 35 Au 10.123537 8.392512 9.383248 36 S 9.534779 6.977096 11.240098 37 Au 10.414719 8.577479 4.661084 38 S 11.363224 7.450483 2.796333 39 Au 7.059312 13.330952 8.354177 40 Au 5.554622 9.366245 5.616879 41 S 3.914072 7.737006 5.044736 42 S 6.834992 15.644350 8.835644 43 Au 5.601870 6.361693 9.634378 44 Au 5.652865 6.446772 4.169328 45 Au 9.013004 15.598514 9.695905 46 Au 9.173037 15.625674 4.320528 47 Au 15.438946 8.055745 9.632077 48 Au 15.299391 8.007869 4.270980 49 Au 10.984621 5.311902 3.565301 50 S 10.592303 3.295546 4.691117 51 Au 11.037400 3.564947 6.962522 52 Au 10.659647 5.155043 10.397726 53 S 11.618443 3.380505 9.214315 54 Au 13.682089 13.190593 3.615105 55 S 15.553831 13.875792 4.843349 56 Au 15.092065 14.143799 7.107860 57 Au 13.808828 12.845130 10.498519 58 S 14.863515 14.610963 9.373018 59 Au 5.504687 11.485142 3.528249 60 S 3.937366 12.832403 4.646338 61 Au 3.876759 12.304802 6.916338 62 Au 5.494206 11.842319 10.395124 63 S 3.499018 11.905715 9.181991 64 Au 10.000094 10.003484 7.009969 65 C 2.827030 8.498720 3.764860 66 C 7.053148 3.410414 3.600514 67 C 2.918102 8.390152 10.302776 68 C 6.943497 3.268516 10.162135 69 C 2.148332 12.993418 9.808697 70 C 2.194291 12.852705 4.042053 71 C 7.802977 10.822279 1.199398 72 C 7.802915 10.846579 12.734925 73 C 5.648047 15.959055 10.199036 74 C 12.118168 16.895149 10.415174 75 C 12.247838 17.033906 3.810628 76 C 5.821289 15.875924 3.615810 77 C 11.791616 11.409967 1.320940 78 C 16.471905 15.343786 4.203645 79 C 16.495371 15.223163 9.967666 80 C 11.821609 11.477476 12.811666 81 C 17.333000 10.779264 10.276537 82 C 14.765422 4.639275 10.381545 83 C 14.935277 4.538701 3.877044 84 C 17.230429 10.748412 3.703018 85 C 10.469476 7.639636 1.215492 86 C 11.424528 1.807229 3.982578 87 C 11.230730 1.730033 9.955901 88 C 10.321041 7.685393 12.731646 89 H 2.479007 7.696171 3.107199 90 H 3.298944 9.291051 3.161665 91 H 1.970953 8.923058 4.316092 92 H 6.251756 3.153502 4.308493 93 H 7.954022 2.824228 3.839333 94 H 6.700434 3.194212 2.584504 95 H 2.618814 8.066672 11.307370 96 H 2.487369 7.699234 9.566504 97 H 2.565076 9.411822 10.096227 98 H 7.762757 2.598357 9.864227 99 H 5.997053 2.716853 10.252672 100 H 7.198807 3.730810 11.124224 101 H 2.243956 12.949804 10.899915 102 H 1.255486 12.436550 9.488159 103 H 2.098017 14.044224 9.466960 104 H 1.485336 12.079709 4.393952 105 H 2.276716 12.827951 2.949942 106 H 1.864677 13.849610 4.369644 107 H 7.123637 10.351597 0.478369 108 H 8.822398 10.447917 1.062681 109 H 7.784646 11.915549 1.065642 110 H 8.750723 11.217717 13.146558 111 H 7.834591 9.751531 12.624615 112 H 6.978261 11.116458 13.398956 113 H 5.907143 15.495118 11.159999 114 H 4.665786 15.581549 9.879988 115 H 5.636439 17.053722 10.301140 116 H 11.743665 17.636274 9.695418 117 H 13.179319 16.686237 10.209460 118 H 11.985227 17.291329 11.429604 119 H 11.902452 18.070534 3.689669 120 H 12.157081 16.494221 2.858328 121 H 13.298317 17.000651 4.134577 122 H 4.878574 15.348994 3.827792 123 H 5.814394 16.295737 2.601899 124 H 5.954464 16.694319 4.335747 125 H 12.726529 11.457688 0.758926 126 H 10.936601 11.679655 0.692803 127 H 11.616258 10.415077 1.748822 128 H 16.389384 15.283985 3.111216 129 H 17.500459 15.106778 4.513690 130 H 16.182046 16.351047 4.556329 131 H 16.467368 16.269846 9.631833 132 H 17.421533 14.734095 9.613055 133 H 16.426103 15.176629 11.059533 134 H 10.990650 10.777553 12.949334 135 H 11.470596 12.513805 12.940258 136 H 12.624032 11.265995 13.528636 137 H 17.526316 11.827561 10.004076 138 H 18.269980 10.215385 10.386247 139 H 16.775373 10.756324 11.223539 140 H 14.929116 4.176413 9.393060 141 H 14.044578 4.018045 10.937744 142 H 15.715441 4.663440 10.923156 143 H 14.968026 3.587030 4.432651 144 H 15.824484 4.625839 3.243927 145 H 14.031396 4.560929 3.247920 146 H 17.271132 11.823657 3.936879 147 H 17.608236 10.548482 2.692934 148 H 17.844674 10.191043 4.423914 149 H 11.216959 7.245082 0.516399 150 H 10.343515 8.715299 1.057460 151 H 9.508381 7.122531 1.064629 152 H 10.689029 1.553060 3.209445 153 H 11.421108 1.029258 4.760371 154 H 12.434848 1.921167 3.547767 155 H 12.025547 1.699892 10.712607 156 H 11.428227 0.971916 9.184397 157 H 10.241788 1.561501 10.424088 158 H 11.239275 8.284463 12.623792 159 H 10.513902 6.851743 13.411369 160 H 9.509143 8.306678 13.131535 ---------------------------------------------------------------------- Energy is -20.617012210 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 3.262 4.544 Dihedral: 7 39 9 40 -6.042 -5.496 Dihedral: 40 9 31 10 4.042 5.258 Dihedral: 10 31 23 28 -6.153 -5.341 Dihedral: 28 23 12 14 3.896 4.829 Dihedral: 14 12 6 13 -5.923 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 13 -18978.7994223 -0.0310103 0.010323 0.085608 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.443144Ha -20.2607341Ha 1.44E-02 13.0m 1 Ef -18978.444976Ha -20.2625659Ha 1.13E-02 13.1m 2 Ef -18978.452941Ha -20.2705306Ha 2.75E-03 13.1m 3 Ef -18978.451892Ha -20.2694821Ha 1.08E-03 13.2m 4 Ef -18978.451741Ha -20.2693308Ha 5.73E-04 13.2m 5 Ef -18978.451709Ha -20.2692988Ha 2.44E-04 13.3m 6 Ef -18978.451724Ha -20.2693144Ha 1.06E-04 13.3m 7 Ef -18978.451742Ha -20.2693315Ha 5.09E-05 13.4m 8 Ef -18978.451748Ha -20.2693375Ha 2.82E-05 13.4m 9 Ef -18978.451749Ha -20.2693393Ha 1.66E-05 13.5m 10 Ef -18978.451750Ha -20.2693397Ha 8.77E-06 13.5m 11 Ef -18978.451749Ha -20.2693388Ha 4.26E-06 13.6m 12 Ef -18978.451748Ha -20.2693382Ha 2.15E-06 13.6m 13 Ef -18978.451748Ha -20.2693379Ha 1.21E-06 13.7m 14 Ef -18978.451748Ha -20.2693379Ha 6.90E-07 13.7m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15450Ha -4.204eV Energy of Lowest Unoccupied Molecular Orbital: -0.11518Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.988292 20.060515 17.749050 0.000418 -0.004561 -0.001821 df S 14.435560 22.489004 21.277565 -0.005779 -0.000406 -0.003327 df Au 16.246067 20.143456 8.682859 0.003046 0.000010 0.002379 df S 13.584862 19.072550 5.196591 0.002613 0.001886 0.004751 df Au 18.021163 24.175825 13.245899 0.000637 -0.001524 0.000204 df Au 21.907378 26.460650 16.109583 0.004652 -0.000036 -0.001280 df Au 13.658748 25.138303 10.374507 -0.003513 -0.002754 0.002357 df Au 14.757119 15.492818 13.167505 0.001170 0.001406 -0.000566 df Au 10.748309 17.658358 15.986400 -0.002322 0.004124 -0.002393 df Au 16.185694 11.220659 10.370787 0.004760 -0.001900 0.003200 df Au 23.173336 22.375733 13.223974 -0.002945 -0.002203 -0.003375 df Au 27.113572 20.529864 15.899615 -0.003133 0.003211 0.009306 df Au 22.135907 26.697898 10.690135 0.002368 -0.000940 -0.007209 df Au 26.970300 20.325244 10.474808 0.000096 0.004616 0.001839 df Au 13.554138 20.843396 13.152801 0.001501 -0.001328 0.000806 df S 8.978941 15.830203 19.690870 0.003010 -0.001970 -0.004240 df S 29.245498 19.299726 6.721321 -0.001982 -0.002770 0.003346 df Au 23.952125 16.992170 13.290318 -0.001114 0.000873 -0.000580 df Au 21.130808 20.712130 17.803553 -0.001819 0.000846 -0.002341 df S 23.927230 20.757590 21.309031 -0.003705 0.001117 -0.005626 df Au 21.241168 21.343277 8.464484 0.001380 -0.004070 -0.001766 df S 22.085667 24.040853 4.810639 0.010587 -0.003573 -0.008098 df Au 23.967124 12.505699 16.175000 -0.001196 -0.005929 -0.003661 df S 21.170454 30.982146 9.785654 -0.002791 -0.004601 0.000481 df S 21.128078 28.935105 19.819803 -0.004252 -0.000610 -0.002175 df Au 19.872064 13.316954 13.199816 0.000154 0.001434 0.000657 df S 26.630818 12.026260 19.801560 0.004680 0.010834 -0.000611 df Au 24.202375 12.212709 10.777464 -0.003697 -0.000665 -0.008094 df S 28.436391 11.080157 9.725677 0.001634 0.008910 -0.000678 df S 31.209983 18.839694 16.724059 -0.004650 -0.001389 -0.000594 df Au 16.150327 10.946931 15.785807 0.002323 0.000711 0.007375 df S 12.541182 8.406894 16.614164 0.000653 0.005550 -0.000703 df S 14.143820 9.822269 6.585536 -0.001179 0.003626 0.002949 df S 13.618744 27.716751 6.673521 0.003565 -0.000052 0.003529 df Au 19.109831 15.857779 17.765553 0.004748 0.001915 -0.000947 df S 17.968196 13.185452 21.275154 0.002626 -0.005344 -0.003182 df Au 19.705174 16.227707 8.759459 -0.004703 -0.002148 0.002404 df S 21.535238 14.082440 5.245312 -0.003479 0.000313 0.004775 df Au 13.341623 25.221498 15.782677 -0.001318 -0.003164 0.007822 df Au 10.481173 17.670896 10.629143 0.000868 0.004345 -0.008715 df S 7.381691 14.592872 9.520364 0.007097 -0.006014 -0.000349 df S 12.935797 29.608004 16.704260 0.004345 -0.003023 -0.000588 df Au 10.601452 12.031432 18.204031 -0.000731 0.002759 -0.001300 df Au 10.689201 12.199494 7.873155 0.003210 -0.001821 0.002234 df Au 17.033830 29.457241 18.318316 0.002435 -0.000677 -0.001207 df Au 17.338095 29.512507 8.168356 -0.002105 -0.001782 0.001065 df Au 29.168272 15.212673 18.184644 -0.002279 -0.000327 -0.000541 df Au 28.891832 15.131220 8.066792 0.000270 0.003746 0.002525 df Au 20.809215 10.047720 6.751575 -0.003683 0.004832 -0.008400 df S 19.932381 6.214742 8.838854 -0.003036 0.003812 -0.000076 df Au 20.862065 6.702360 13.157112 -0.001266 0.002604 -0.000700 df Au 20.110687 9.739387 19.644079 0.000349 0.003682 0.006790 df S 22.041282 6.399062 17.434637 0.003840 0.005002 -0.000421 df Au 25.831911 24.987133 6.828075 -0.004725 -0.006115 -0.006097 df S 29.458803 26.154905 9.140205 -0.003700 -0.004196 -0.001056 df Au 28.533245 26.741423 13.435191 0.001074 0.000223 0.001394 df Au 26.140690 24.232714 19.828348 -0.008013 -0.002459 0.007230 df S 28.040345 27.683422 17.731439 -0.004585 -0.002527 0.001793 df Au 10.370616 21.645806 6.683265 0.008179 0.000413 -0.008087 df S 7.461336 24.328665 8.762509 0.005550 0.001463 -0.002336 df Au 7.308281 23.262687 13.067921 -0.000170 -0.000773 -0.000572 df Au 10.396182 22.430450 19.637792 0.004851 -0.005198 0.007541 df S 6.570692 22.416646 17.363425 0.005206 -0.002336 0.001622 df Au 18.892831 18.902929 13.246081 0.000558 0.000375 0.000014 df C 5.326857 16.055401 7.122570 0.001884 0.001444 0.003246 df C 13.329242 6.447734 6.781244 0.003029 0.002388 0.001948 df C 5.517123 15.850877 19.491083 0.003123 0.002427 -0.002002 df C 13.108604 6.166505 19.197590 0.001215 0.001548 -0.002455 df C 4.052308 24.543898 18.537338 0.000807 0.003559 -0.001501 df C 4.151381 24.299024 7.631804 -0.001243 -0.003489 0.002020 df C 14.739256 20.435004 2.250861 0.000036 0.000621 0.005892 df C 14.760757 20.509365 24.083341 0.000070 0.000047 -0.005919 df C 10.671254 30.173807 19.267322 0.000639 -0.001930 -0.002225 df C 22.894287 31.925292 19.703152 0.000627 -0.003376 -0.001675 df C 23.141658 32.205146 7.206934 0.000083 -0.001810 0.002464 df C 11.006314 30.001279 6.811438 0.000618 -0.003731 0.001912 df C 22.257216 21.549553 2.485849 0.000807 0.001452 0.007425 df C 31.136218 28.987306 7.943550 -0.002077 0.002926 0.001308 df C 31.165403 28.776598 18.844049 0.002246 -0.002606 -0.002230 df C 22.350007 21.676327 24.229469 -0.000641 0.000832 -0.005998 df C 32.771442 20.368280 19.411764 -0.002263 0.000322 -0.002558 df C 27.895673 8.769797 19.639582 -0.003978 0.001660 -0.002501 df C 28.234567 8.566382 7.333288 -0.002094 0.000939 0.003431 df C 32.558282 20.309777 6.974523 -0.003206 0.001288 0.001987 df C 19.801222 14.437343 2.283680 -0.001314 -0.000490 0.005176 df C 21.576035 3.417378 7.517825 0.004107 0.000458 0.001118 df C 21.238037 3.274532 18.816984 -0.004943 -0.000319 -0.001221 df C 19.486759 14.529082 24.074880 0.000316 0.000197 -0.005364 df H 4.676146 14.550936 5.869582 0.002820 0.001890 0.002724 df H 6.246144 17.535994 5.994775 -0.003654 0.001684 -0.002588 df H 3.692209 16.883616 8.114679 -0.003421 0.001770 -0.000655 df H 11.835577 5.992490 8.140213 -0.000218 -0.004937 -0.002714 df H 15.024723 5.340073 7.250632 -0.000651 -0.003952 0.001484 df H 12.648543 5.971913 4.884481 -0.000594 0.002966 0.001190 df H 4.883202 15.243065 21.367863 0.002882 -0.000939 -0.000892 df H 4.732285 14.559611 18.080498 -0.003834 0.001377 0.002994 df H 4.854686 17.777433 19.083145 -0.003482 0.000124 -0.001564 df H 14.662357 4.899637 18.652627 0.001607 -0.000972 0.002618 df H 11.346890 5.093844 19.417618 -0.001051 0.001833 -0.001409 df H 13.601633 7.065834 20.993488 -0.000187 -0.003812 0.000485 df H 4.216732 24.487226 20.600163 0.002016 -0.000855 -0.001268 df H 2.326138 23.548919 17.953251 0.001846 -0.004085 -0.001690 df H 3.968657 26.529713 17.894108 -0.008484 0.006661 0.002463 df H 2.824797 22.829288 8.299299 -0.011119 0.000425 -0.001941 df H 4.273890 24.243538 5.567134 0.002248 -0.000339 0.001710 df H 3.466695 26.164354 8.236082 0.003631 0.001745 0.001798 df H 13.490899 19.590723 0.831031 -0.002191 -0.001055 0.005142 df H 16.672748 19.751456 1.989912 -0.000793 0.001066 0.001069 df H 14.710954 22.499892 2.041084 0.001546 0.000177 -0.007596 df H 16.550599 21.149971 24.914161 0.000961 0.002380 -0.002457 df H 14.798098 18.448907 23.834469 0.001503 -0.002684 0.007942 df H 13.195198 20.998512 25.332643 0.001292 -0.000327 -0.005301 df H 11.178300 29.276178 21.061120 -0.003607 0.001889 0.000784 df H 8.812464 29.455424 18.682449 -0.001501 -0.000811 0.002472 df H 10.607670 32.234044 19.510271 0.002426 0.000425 -0.001706 df H 22.185699 33.295647 18.323202 0.003134 0.003340 0.002863 df H 24.894283 31.529423 19.296944 0.002138 0.002788 -0.001517 df H 22.680929 32.732735 21.599174 -0.002125 -0.001671 -0.001025 df H 22.531951 34.168729 6.927628 -0.002459 -0.000625 0.001675 df H 22.960453 31.160210 5.429901 0.002736 0.002804 -0.001096 df H 25.131351 32.139022 7.799779 0.001817 -0.000590 -0.002352 df H 9.230323 29.006236 7.228693 -0.002796 0.002188 0.001498 df H 10.940284 30.838296 4.917375 0.002336 -0.001106 0.000829 df H 11.268699 31.519991 8.191658 -0.003750 0.001873 -0.002803 df H 24.044926 21.692941 1.479718 -0.002803 0.003833 0.005116 df H 20.660598 22.004625 1.257039 -0.000134 0.001570 0.007459 df H 21.944611 19.660013 3.259430 -0.005218 -0.000515 -0.003006 df H 30.985419 28.900312 5.879158 -0.001037 -0.000856 0.000602 df H 33.097354 28.604541 8.506491 -0.000735 -0.004459 0.001618 df H 30.578019 30.888556 8.606197 0.005681 0.009000 -0.002427 df H 31.175566 30.758061 18.224382 -0.004031 -0.000003 -0.002230 df H 32.907109 27.841249 18.171190 0.009887 0.004193 0.001716 df H 31.069777 28.693429 20.908825 -0.002425 -0.001294 -0.001754 df H 20.763650 20.374530 24.490719 0.000320 0.001013 -0.001331 df H 21.681609 23.631813 24.426260 -0.001545 0.000122 0.007782 df H 23.818045 21.308504 25.641847 0.003185 -0.000831 -0.006217 df H 33.138359 22.355235 18.925624 0.000058 0.001876 0.002302 df H 34.554788 19.341101 19.672624 -0.001391 -0.002518 -0.001748 df H 31.688134 20.317968 21.175253 0.003605 0.001853 0.001674 df H 28.199347 7.938051 17.758886 0.002723 -0.008570 0.001395 df H 26.565544 7.541922 20.666987 -0.000121 -0.004472 0.000725 df H 29.697660 8.803727 20.641662 -0.004122 0.000882 -0.002861 df H 28.282635 6.740666 8.336024 0.000142 -0.003731 -0.000633 df H 29.902404 8.728874 6.127378 -0.003066 0.001772 0.002650 df H 26.526990 8.638965 6.156231 0.000471 -0.003996 -0.002339 df H 32.637329 22.336067 7.435007 0.003471 0.001481 0.001644 df H 33.339484 19.954807 5.089720 -0.002920 -0.002157 0.001134 df H 33.683546 19.260472 8.358324 0.003917 0.002225 -0.002758 df H 21.157987 13.700159 0.904383 0.002432 -0.000992 0.005643 df H 19.537777 16.464864 1.981392 0.000290 -0.001158 0.001608 df H 17.981447 13.466855 2.041343 -0.001027 0.001134 -0.008566 df H 20.239137 2.875291 6.031003 -0.004105 0.005173 0.003448 df H 21.592225 1.942823 8.980013 0.000144 -0.001649 0.000434 df H 23.490432 3.630520 6.712226 0.004854 -0.007729 -0.005167 df H 22.704957 3.142260 20.275911 0.002338 0.006044 -0.002898 df H 21.589695 1.824502 17.374367 0.000099 -0.001700 -0.000149 df H 19.364645 2.954855 19.686364 -0.002754 -0.009512 0.006094 df H 21.226415 15.635708 23.831200 0.001026 0.002890 0.008252 df H 19.873281 12.958447 25.354647 -0.000197 0.001475 -0.004539 df H 18.003838 15.732991 24.882781 -0.002461 -0.000847 -0.002793 df binding energy -20.6395184Ha -561.63011eV -12951.752kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -26.9945136Ha Electrostatic = -5.9906572Ha Exchange-correlation = 7.4099105Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3701804Ha ===================== Total DFT-D energy = -18978.8219284Ha Total Energy Binding E Time Iter Ef -18978.821928Ha -20.6395184Ha 13.9m 16 Df binding energy extrapolated to T=0K -20.6395184 Ha -561.63011 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 14 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.460640 10.615567 9.392393 2 S 7.638969 11.900668 11.259603 3 Au 8.597048 10.659458 4.594771 4 S 7.188799 10.092759 2.749917 5 Au 9.536389 12.793296 7.009428 6 Au 11.592885 14.002373 8.524824 7 Au 7.227898 13.302617 5.489953 8 Au 7.809131 8.198446 6.967944 9 Au 5.687760 9.344401 8.459639 10 Au 8.565100 5.937717 5.487984 11 Au 12.262801 11.840728 6.997826 12 Au 14.347885 10.863936 8.413714 13 Au 11.713818 14.127919 5.656976 14 Au 14.272068 10.755656 5.543030 15 Au 7.172541 11.029850 6.960163 16 S 4.751451 8.376983 10.419960 17 S 15.476051 10.212975 3.556770 18 Au 12.674918 8.991869 7.032934 19 Au 11.181942 10.960387 9.421235 20 S 12.661745 10.984443 11.276254 21 Au 11.240342 11.294376 4.479212 22 S 11.687232 12.721872 2.545681 23 Au 12.682856 6.617731 8.559441 24 S 11.202922 16.395046 5.178345 25 S 11.180498 15.311798 10.488188 26 Au 10.515843 7.047029 6.985042 27 S 14.092422 6.364023 10.478534 28 Au 12.807345 6.462687 5.703189 29 S 15.047890 5.863366 5.146607 30 S 16.515612 9.969537 8.849991 31 Au 8.546385 5.792866 8.353489 32 S 6.636507 4.448737 8.791837 33 S 7.484587 5.197721 3.484916 34 S 7.206729 14.667073 3.531475 35 Au 10.112487 8.391575 9.401126 36 S 9.508360 6.977441 11.258326 37 Au 10.427529 8.587333 4.635306 38 S 11.395957 7.452106 2.775700 39 Au 7.060083 13.346642 8.351833 40 Au 5.546398 9.351035 5.624700 41 S 3.906223 7.722215 5.037960 42 S 6.845329 15.667881 8.839514 43 Au 5.610047 6.366760 9.633159 44 Au 5.656481 6.455694 4.166294 45 Au 9.013915 15.588100 9.693635 46 Au 9.174925 15.617346 4.322508 47 Au 15.435185 8.050200 9.622899 48 Au 15.288899 8.007097 4.268762 49 Au 11.011762 5.317024 3.572780 50 S 10.547762 3.288700 4.677320 51 Au 11.039729 3.546736 6.962444 52 Au 10.642117 5.153862 10.395199 53 S 11.663744 3.386238 9.226013 54 Au 13.669658 13.222622 3.613262 55 S 15.588927 13.840579 4.836788 56 Au 15.099143 14.150951 7.109597 57 Au 13.833057 12.823400 10.492710 58 S 14.838312 14.649436 9.383074 59 Au 5.487894 11.454467 3.536632 60 S 3.948369 12.874175 4.636920 61 Au 3.867376 12.310084 6.915246 62 Au 5.501423 11.869683 10.391872 63 S 3.477061 11.862378 9.188329 64 Au 9.997656 10.002999 7.009524 65 C 2.818851 8.496152 3.769102 66 C 7.053531 3.411994 3.588480 67 C 2.919536 8.387923 10.314237 68 C 6.936774 3.263174 10.158927 69 C 2.144389 12.988072 9.809537 70 C 2.196816 12.858490 4.038577 71 C 7.799678 10.813738 1.191105 72 C 7.811056 10.853089 12.744355 73 C 5.646984 15.967291 10.195828 74 C 12.115135 16.894137 10.426459 75 C 12.246038 17.042230 3.813745 76 C 5.824290 15.875993 3.604458 77 C 11.778011 11.403532 1.315455 78 C 16.476577 15.339422 4.203546 79 C 16.492021 15.227920 9.971841 80 C 11.827115 11.470618 12.821683 81 C 17.341900 10.778429 10.272263 82 C 14.761754 4.640777 10.392819 83 C 14.941089 4.533134 3.880609 84 C 17.229101 10.747471 3.690759 85 C 10.478355 7.639913 1.208471 86 C 11.417546 1.808398 3.978261 87 C 11.238685 1.732807 9.957519 88 C 10.311949 7.688459 12.739878 89 H 2.474510 7.700023 3.106049 90 H 3.305317 9.279649 3.172298 91 H 1.953833 8.934425 4.294103 92 H 6.263117 3.171089 4.307615 93 H 7.950741 2.825845 3.836869 94 H 6.693321 3.160200 2.584756 95 H 2.584079 8.066283 11.307386 96 H 2.504217 7.704614 9.567788 97 H 2.568989 9.407412 10.098365 98 H 7.758985 2.592776 9.870545 99 H 6.004516 2.695546 10.275361 100 H 7.197674 3.739078 11.109275 101 H 2.231399 12.958082 10.901137 102 H 1.230939 12.461551 9.500451 103 H 2.100123 14.038919 9.469154 104 H 1.494818 12.080739 4.391800 105 H 2.261645 12.829128 2.946001 106 H 1.834496 13.845580 4.358347 107 H 7.139076 10.366964 0.439763 108 H 8.822838 10.452020 1.053016 109 H 7.784702 11.906430 1.080095 110 H 8.758200 11.192083 13.184006 111 H 7.830816 9.762741 12.612658 112 H 6.982598 11.111934 13.405457 113 H 5.915302 15.492286 11.145065 114 H 4.663355 15.587139 9.886326 115 H 5.613337 17.057522 10.324391 116 H 11.740166 17.619298 9.696221 117 H 13.173487 16.684652 10.211503 118 H 12.002231 17.321418 11.429791 119 H 11.923395 18.081313 3.665943 120 H 12.150149 16.489273 2.873380 121 H 13.298938 17.007238 4.127465 122 H 4.884477 15.349439 3.825260 123 H 5.789349 16.318923 2.602163 124 H 5.963139 16.679661 4.334839 125 H 12.724027 11.479410 0.783033 126 H 10.933118 11.644346 0.665196 127 H 11.612588 10.403631 1.724816 128 H 16.396778 15.293386 3.111117 129 H 17.514366 15.136871 4.501441 130 H 16.181191 16.345520 4.554203 131 H 16.497399 16.276465 9.643927 132 H 17.413692 14.732954 9.615780 133 H 16.441418 15.183909 11.064474 134 H 10.987650 10.781737 12.959930 135 H 11.473413 12.505417 12.925820 136 H 12.603967 11.275975 13.569081 137 H 17.536064 11.829881 10.015009 138 H 18.285606 10.234870 10.410304 139 H 16.768638 10.751806 11.205461 140 H 14.922452 4.200636 9.397598 141 H 14.057880 3.991013 10.936498 142 H 15.715325 4.658732 10.923097 143 H 14.966526 3.567007 4.411234 144 H 15.823671 4.619121 3.242469 145 H 14.037479 4.571543 3.257737 146 H 17.270931 11.819738 3.934436 147 H 17.642495 10.559629 2.693364 148 H 17.824565 10.192203 4.423034 149 H 11.196325 7.249812 0.478579 150 H 10.338946 8.712831 1.048508 151 H 9.515372 7.126353 1.080232 152 H 10.710090 1.521539 3.191469 153 H 11.426113 1.028098 4.752018 154 H 12.430601 1.921188 3.551957 155 H 12.014946 1.662813 10.729550 156 H 11.424775 0.965485 9.194119 157 H 10.247329 1.563642 10.417575 158 H 11.232535 8.274060 12.610928 159 H 10.516488 6.857315 13.417101 160 H 9.527221 8.325541 13.167401 ---------------------------------------------------------------------- Energy is -20.639518395 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 3.484 4.544 Dihedral: 7 39 9 40 -6.205 -5.496 Dihedral: 40 9 31 10 4.245 5.258 Dihedral: 10 31 23 28 -6.299 -5.341 Dihedral: 28 23 12 14 4.073 4.829 Dihedral: 14 12 6 13 -6.030 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 14 -18978.8219284 -0.0225062 0.011119 0.073541 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.463249Ha -20.2808391Ha 1.44E-02 14.0m 1 Ef -18978.462980Ha -20.2805696Ha 1.12E-02 14.1m 2 Ef -18978.470861Ha -20.2884506Ha 2.65E-03 14.1m 3 Ef -18978.469861Ha -20.2874509Ha 1.04E-03 14.2m 4 Ef -18978.469732Ha -20.2873218Ha 5.83E-04 14.2m 5 Ef -18978.469701Ha -20.2872910Ha 2.47E-04 14.2m 6 Ef -18978.469718Ha -20.2873084Ha 9.87E-05 14.3m 7 Ef -18978.469735Ha -20.2873250Ha 4.59E-05 14.3m 8 Ef -18978.469741Ha -20.2873306Ha 2.58E-05 14.4m 9 Ef -18978.469742Ha -20.2873323Ha 1.41E-05 14.4m 10 Ef -18978.469743Ha -20.2873328Ha 7.56E-06 14.5m 11 Ef -18978.469742Ha -20.2873321Ha 3.59E-06 14.5m 12 Ef -18978.469742Ha -20.2873317Ha 1.78E-06 14.6m 13 Ef -18978.469742Ha -20.2873315Ha 1.03E-06 14.6m 14 Ef -18978.469742Ha -20.2873316Ha 6.02E-07 14.7m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15585Ha -4.241eV Energy of Lowest Unoccupied Molecular Orbital: -0.11526Ha -3.136eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.984799 20.076253 17.784035 0.000452 -0.004549 0.000611 df S 14.464131 22.524226 21.312221 -0.003725 -0.001490 -0.002302 df Au 16.244005 20.164100 8.632356 0.004036 0.000942 0.000591 df S 13.563870 19.032261 5.160124 0.003529 0.001654 0.003479 df Au 18.017204 24.171285 13.244840 0.000291 -0.001199 0.000284 df Au 21.892698 26.470683 16.128219 0.004559 0.000626 -0.001198 df Au 13.667101 25.156897 10.350340 -0.003653 -0.001903 0.002088 df Au 14.762195 15.491203 13.169225 0.001174 0.001162 -0.000492 df Au 10.745944 17.635523 16.012414 -0.003149 0.003303 -0.002352 df Au 16.167497 11.216138 10.342664 0.004101 -0.002626 0.002453 df Au 23.189453 22.384119 13.229633 -0.002005 -0.001693 -0.003032 df Au 27.136186 20.506127 15.879627 -0.003746 0.002945 0.009348 df Au 22.117606 26.719696 10.699028 0.002157 -0.001021 -0.007713 df Au 26.986177 20.304209 10.450409 0.001203 0.004155 0.001418 df Au 13.530292 20.852886 13.147561 0.000369 -0.000547 0.000423 df S 8.973814 15.798002 19.731558 0.002380 -0.004743 -0.004895 df S 29.257608 19.273623 6.679300 -0.000648 -0.004761 0.003840 df Au 23.951491 16.994078 13.294153 -0.000464 0.000854 -0.000391 df Au 21.131619 20.713983 17.855726 -0.002651 0.001223 -0.000739 df S 23.969109 20.723046 21.354163 -0.004089 0.000375 -0.003881 df Au 21.227889 21.371134 8.440583 0.000748 -0.003745 -0.004351 df S 22.050318 24.045158 4.797961 0.010044 -0.003415 -0.007107 df Au 23.981908 12.518930 16.206941 0.000448 -0.006125 -0.002392 df S 21.146061 31.020851 9.780703 -0.004793 -0.004363 -0.001307 df S 21.106264 28.949477 19.854224 -0.006151 0.000977 -0.002836 df Au 19.870608 13.294858 13.193137 -0.000301 0.000074 0.000325 df S 26.644198 12.019203 19.836221 0.006421 0.009126 -0.001275 df Au 24.233878 12.218268 10.800831 -0.003302 -0.000390 -0.008411 df S 28.462724 11.068839 9.717682 0.001872 0.008922 -0.002831 df S 31.243006 18.812726 16.725705 -0.004887 -0.002554 0.000945 df Au 16.121639 10.938912 15.775536 0.001997 0.000907 0.007898 df S 12.501818 8.395469 16.621105 -0.000653 0.006693 0.001382 df S 14.114571 9.825130 6.547430 -0.003652 0.003564 0.003746 df S 13.637063 27.740679 6.636228 0.005158 0.002115 0.004351 df Au 19.085659 15.853790 17.794891 0.004644 0.001679 0.001122 df S 17.922105 13.191815 21.308099 0.002168 -0.003417 -0.002114 df Au 19.732090 16.246464 8.715502 -0.004660 -0.001875 0.000574 df S 21.592962 14.084294 5.205868 -0.003334 0.001118 0.003501 df Au 13.347491 25.252435 15.768452 -0.001023 -0.003045 0.008160 df Au 10.467636 17.637594 10.653495 0.000788 0.003743 -0.008981 df S 7.360020 14.576551 9.510778 0.007293 -0.005848 -0.002760 df S 12.946034 29.649888 16.710465 0.006005 -0.002456 0.001380 df Au 10.615115 12.035849 18.204036 0.000408 0.003553 -0.001900 df Au 10.689901 12.216512 7.865282 0.004344 -0.001221 0.002527 df Au 17.032282 29.441803 18.316562 0.002562 -0.001950 -0.001955 df Au 17.343622 29.501842 8.169807 -0.001953 -0.003014 0.001765 df Au 29.164632 15.202365 18.171359 -0.002918 0.000038 -0.001807 df Au 28.874889 15.124311 8.059783 -0.000919 0.004425 0.002929 df Au 20.857472 10.049885 6.774445 -0.001806 0.004154 -0.007364 df S 19.865620 6.198281 8.817140 -0.006814 0.003285 -0.001665 df Au 20.867568 6.669671 13.158023 -0.000975 0.002139 -0.000325 df Au 20.081757 9.733897 19.631737 0.000089 0.001984 0.005696 df S 22.108413 6.400888 17.453409 0.006856 0.005375 0.000857 df Au 25.818049 25.046224 6.832960 -0.004610 -0.003211 -0.005465 df S 29.519771 26.104731 9.131202 -0.000229 -0.007519 -0.001620 df Au 28.543255 26.752572 13.436074 0.000972 0.000358 0.001435 df Au 26.189880 24.201423 19.809598 -0.005641 -0.003515 0.006102 df S 28.006543 27.747943 17.745123 -0.006688 0.001039 0.002758 df Au 10.332911 21.596441 6.707309 0.006397 -0.001280 -0.006690 df S 7.471415 24.392964 8.750615 0.006056 0.004848 -0.003224 df Au 7.293316 23.272248 13.066891 0.000119 -0.000559 -0.000788 df Au 10.402032 22.480679 19.623044 0.004014 -0.002873 0.006490 df S 6.528742 22.351013 17.371307 0.002842 -0.006011 0.002205 df Au 18.888223 18.901621 13.245384 0.000234 0.000341 -0.000044 df C 5.311070 16.049508 7.124632 0.000699 0.001490 0.003983 df C 13.325994 6.446736 6.759532 0.002738 0.001898 0.000678 df C 5.514894 15.844274 19.512244 0.003100 0.002235 -0.000683 df C 13.096633 6.155604 19.195992 0.000195 0.001037 -0.003032 df C 4.044539 24.530694 18.541032 0.001138 0.002826 -0.001975 df C 4.156701 24.313167 7.623326 -0.000186 -0.002912 0.002222 df C 14.734226 20.420589 2.229379 -0.000420 -0.000361 0.004936 df C 14.773654 20.519353 24.106842 0.001770 0.000861 -0.004498 df C 10.668240 30.189539 19.265365 0.000878 -0.000875 -0.002949 df C 22.889050 31.928354 19.723349 0.000535 -0.003175 -0.000401 df C 23.139046 32.220927 7.208438 -0.000140 -0.001108 0.002855 df C 11.009871 30.006513 6.790901 0.000562 -0.003469 0.000387 df C 22.234685 21.537905 2.467659 -0.001978 -0.000825 0.005982 df C 31.146700 28.976600 7.941377 -0.002339 0.001940 0.001705 df C 31.157374 28.788073 18.854023 0.001040 -0.002843 -0.002404 df C 22.359484 21.664093 24.253601 0.000138 0.000067 -0.004653 df C 32.788965 20.366755 19.408585 -0.001442 0.000213 -0.003231 df C 27.895470 8.769286 19.660879 -0.004865 0.001086 -0.001089 df C 28.246617 8.555752 7.334154 -0.001624 0.000306 0.004041 df C 32.560667 20.306913 6.952344 -0.003165 0.001311 0.000902 df C 19.817199 14.438768 2.265388 -0.000363 -0.000250 0.004546 df C 21.559315 3.418144 7.509345 0.003584 0.001810 0.001604 df C 21.257712 3.279015 18.821527 -0.004158 0.001249 -0.001493 df C 19.471821 14.533623 24.095453 -0.001119 0.000857 -0.004196 df H 4.664973 14.554339 5.863807 0.003169 0.002707 0.003604 df H 6.261352 17.515775 6.014930 -0.003661 0.000072 -0.000738 df H 3.669134 16.899525 8.080444 -0.003185 0.001968 -0.002400 df H 11.853459 6.026969 8.142793 0.001646 -0.003380 -0.003422 df H 15.020474 5.348251 7.244685 -0.001464 -0.004133 0.001430 df H 12.637712 5.913356 4.882887 -0.000063 0.001671 0.001962 df H 4.823579 15.243505 21.369203 0.001641 -0.000236 -0.001427 df H 4.764024 14.565885 18.078197 -0.002407 0.002476 0.003440 df H 4.865907 17.770282 19.088664 -0.003670 -0.000470 -0.001542 df H 14.654202 4.892215 18.659087 0.000863 -0.001275 0.003386 df H 11.359691 5.057051 19.455997 0.000609 0.001231 -0.000825 df H 13.600153 7.084266 20.969302 -0.000495 -0.003485 -0.001240 df H 4.194054 24.501503 20.603834 0.000999 0.000022 -0.001945 df H 2.284008 23.594155 17.975098 0.002052 -0.001796 -0.000648 df H 3.983702 26.512496 17.894074 -0.009421 0.005554 0.003380 df H 2.854955 22.830059 8.298616 -0.010848 0.001586 -0.002625 df H 4.246973 24.245900 5.558484 0.000735 -0.000466 0.002094 df H 3.413483 26.155816 8.215583 0.002437 0.000132 0.000941 df H 13.518302 19.616565 0.762061 -0.000725 -0.000124 0.004243 df H 16.674553 19.756486 1.973151 -0.000986 0.001590 0.000450 df H 14.708915 22.485598 2.074355 0.001666 -0.001270 -0.006906 df H 16.561347 21.105935 24.977487 0.000523 0.000576 -0.001229 df H 14.789998 18.470092 23.804705 0.001574 -0.001287 0.007200 df H 13.200314 20.991737 25.350294 0.001739 -0.000474 -0.005616 df H 11.196275 29.268975 21.036562 -0.003268 0.002069 -0.000961 df H 8.810744 29.465322 18.689095 -0.001409 -0.000020 0.003315 df H 10.567494 32.240009 19.549921 0.000895 -0.000697 -0.000897 df H 22.175649 33.264512 18.320280 0.003371 0.001539 0.003454 df H 24.881970 31.522911 19.302248 0.001568 0.003189 -0.001447 df H 22.710803 32.783337 21.601203 -0.000800 -0.000740 -0.001637 df H 22.568576 34.187353 6.887235 -0.000870 -0.001205 0.001004 df H 22.945649 31.148318 5.455048 0.002387 0.002996 0.000676 df H 25.129825 32.150145 7.791748 0.001477 0.000186 -0.003288 df H 9.243702 29.003780 7.222613 -0.002514 0.002774 0.001384 df H 10.897164 30.877086 4.916273 0.000974 -0.000766 0.001808 df H 11.287645 31.494532 8.194230 -0.003390 0.000124 -0.003355 df H 24.045122 21.722407 1.511027 -0.002615 0.004775 0.006461 df H 20.654981 21.946104 1.202574 -0.000239 -0.000669 0.006616 df H 21.945604 19.641623 3.225106 -0.005297 0.000034 -0.004730 df H 30.998566 28.916310 5.878084 -0.000454 0.000238 0.001473 df H 33.121105 28.658586 8.484788 -0.001767 -0.002408 0.000690 df H 30.568693 30.867687 8.606295 0.006883 0.008455 -0.003455 df H 31.228919 30.768956 18.246686 -0.002267 -0.001014 -0.001395 df H 32.881341 27.833445 18.173058 0.009408 0.005379 0.002500 df H 31.097323 28.706779 20.919096 -0.000917 -0.000814 -0.002136 df H 20.758497 20.379804 24.509330 0.000107 0.001609 -0.000678 df H 21.688036 23.618787 24.392810 -0.001315 -0.001255 0.006988 df H 23.781827 21.325598 25.715388 0.001640 -0.000383 -0.005558 df H 33.153665 22.356464 18.939763 0.000903 0.001305 0.003583 df H 34.582007 19.375447 19.713674 -0.001509 -0.000660 -0.000875 df H 31.672303 20.308255 21.144524 0.003723 0.001585 -0.000405 df H 28.185197 7.988075 17.763926 0.001742 -0.006653 0.002800 df H 26.586868 7.504515 20.664323 0.001225 -0.004949 -0.000315 df H 29.703369 8.794927 20.645618 -0.005229 0.001008 -0.003351 df H 28.280094 6.713533 8.302649 -0.000060 -0.003879 -0.002273 df H 29.905531 8.715702 6.121204 -0.003917 0.001598 0.003507 df H 26.535784 8.661304 6.174757 0.001736 -0.003404 -0.000668 df H 32.632033 22.327773 7.428882 0.004043 0.000842 0.001551 df H 33.398465 19.975368 5.088559 -0.001753 -0.001062 0.001608 df H 33.646621 19.258957 8.360930 0.002021 0.003020 -0.003292 df H 21.121875 13.708855 0.835903 0.001135 -0.000510 0.004692 df H 19.530127 16.462491 1.965069 -0.000045 -0.001641 0.000987 df H 17.993509 13.471080 2.077767 -0.000036 0.001951 -0.008122 df H 20.278087 2.817841 5.997458 -0.002287 0.003493 0.002763 df H 21.599873 1.943226 8.966295 0.000945 -0.001207 -0.000971 df H 23.477480 3.641343 6.725822 0.003603 -0.009170 -0.004825 df H 22.684994 3.074791 20.306983 0.000544 0.003792 -0.002737 df H 21.584207 1.816539 17.389795 -0.000813 -0.001703 0.001575 df H 19.376700 2.971311 19.667877 -0.000952 -0.010348 0.005490 df H 21.214658 15.615458 23.799545 -0.000021 0.002153 0.007546 df H 19.877691 12.965293 25.370049 -0.000155 0.001966 -0.004799 df H 18.036057 15.764503 24.944245 -0.001028 -0.000255 -0.001584 df binding energy -20.6562594Ha -562.08566eV -12962.257kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -26.7619248Ha Electrostatic = -6.2139216Ha Exchange-correlation = 7.3825926Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3689278Ha ===================== Total DFT-D energy = -18978.8386695Ha Total Energy Binding E Time Iter Ef -18978.838669Ha -20.6562594Ha 14.9m 16 Df binding energy extrapolated to T=0K -20.6562594 Ha -562.08566 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 15 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.458791 10.623895 9.410906 2 S 7.654088 11.919307 11.277942 3 Au 8.595957 10.670382 4.568046 4 S 7.177691 10.071439 2.730620 5 Au 9.534294 12.790893 7.008868 6 Au 11.585117 14.007682 8.534686 7 Au 7.232318 13.312457 5.477164 8 Au 7.811817 8.197591 6.968854 9 Au 5.686509 9.332317 8.473405 10 Au 8.555471 5.935324 5.473102 11 Au 12.271330 11.845165 7.000820 12 Au 14.359851 10.851375 8.403137 13 Au 11.704133 14.139454 5.661682 14 Au 14.280470 10.744525 5.530118 15 Au 7.159922 11.034872 6.957390 16 S 4.748738 8.359943 10.441491 17 S 15.482460 10.199162 3.534533 18 Au 12.674583 8.992879 7.034963 19 Au 11.182371 10.961368 9.448843 20 S 12.683906 10.966164 11.300136 21 Au 11.233315 11.309117 4.466564 22 S 11.668526 12.724150 2.538972 23 Au 12.690679 6.624732 8.576344 24 S 11.190014 16.415527 5.175725 25 S 11.168954 15.319403 10.506403 26 Au 10.515073 7.035336 6.981508 27 S 14.099503 6.360288 10.496876 28 Au 12.824016 6.465629 5.715554 29 S 15.061825 5.857377 5.142376 30 S 16.533087 9.955266 8.850862 31 Au 8.531204 5.788623 8.348054 32 S 6.615677 4.442691 8.795510 33 S 7.469109 5.199235 3.464751 34 S 7.216423 14.679735 3.511741 35 Au 10.099696 8.389464 9.416651 36 S 9.483970 6.980808 11.275760 37 Au 10.441772 8.597258 4.612045 38 S 11.426503 7.453087 2.754827 39 Au 7.063188 13.363013 8.344305 40 Au 5.539235 9.333413 5.637587 41 S 3.894755 7.713578 5.032887 42 S 6.850746 15.690045 8.842797 43 Au 5.617277 6.369097 9.633161 44 Au 5.656852 6.464700 4.162128 45 Au 9.013095 15.579931 9.692707 46 Au 9.177849 15.611703 4.323276 47 Au 15.433259 8.044745 9.615869 48 Au 15.279933 8.003441 4.265054 49 Au 11.037299 5.318170 3.584882 50 S 10.512433 3.279989 4.665829 51 Au 11.042642 3.529438 6.962926 52 Au 10.626808 5.150956 10.388668 53 S 11.699268 3.387204 9.235946 54 Au 13.662323 13.253891 3.615847 55 S 15.621190 13.814029 4.832024 56 Au 15.104440 14.156852 7.110064 57 Au 13.859088 12.806841 10.482788 58 S 14.820424 14.683579 9.390314 59 Au 5.467941 11.428344 3.549355 60 S 3.953703 12.908200 4.630626 61 Au 3.859456 12.315143 6.914701 62 Au 5.504518 11.896263 10.384068 63 S 3.454862 11.827646 9.192500 64 Au 9.995217 10.002307 7.009155 65 C 2.810497 8.493034 3.770193 66 C 7.051813 3.411466 3.576990 67 C 2.918356 8.384429 10.325435 68 C 6.930440 3.257405 10.158082 69 C 2.140278 12.981084 9.811492 70 C 2.199631 12.865974 4.034091 71 C 7.797017 10.806110 1.179736 72 C 7.817881 10.858374 12.756791 73 C 5.645390 15.975616 10.194792 74 C 12.112364 16.895757 10.437147 75 C 12.244656 17.050580 3.814541 76 C 5.826173 15.878763 3.593590 77 C 11.766089 11.397368 1.305829 78 C 16.482124 15.333756 4.202396 79 C 16.487772 15.233992 9.977119 80 C 11.832129 11.464145 12.834453 81 C 17.351173 10.777623 10.270581 82 C 14.761647 4.640506 10.404089 83 C 14.947466 4.527509 3.881067 84 C 17.230363 10.745956 3.679022 85 C 10.486810 7.640667 1.198792 86 C 11.408698 1.808804 3.973774 87 C 11.249097 1.735180 9.959923 88 C 10.304044 7.690862 12.750765 89 H 2.468597 7.701824 3.102993 90 H 3.313365 9.268949 3.182964 91 H 1.941622 8.942843 4.275987 92 H 6.272580 3.189335 4.308981 93 H 7.948493 2.830173 3.833722 94 H 6.687589 3.129213 2.583913 95 H 2.552528 8.066515 11.308095 96 H 2.521013 7.707934 9.566570 97 H 2.574927 9.403628 10.101286 98 H 7.754670 2.588849 9.873964 99 H 6.011290 2.676076 10.295670 100 H 7.196891 3.748832 11.096477 101 H 2.219398 12.965637 10.903079 102 H 1.208645 12.485489 9.512012 103 H 2.108084 14.029809 9.469136 104 H 1.510777 12.081147 4.391439 105 H 2.247401 12.830378 2.941423 106 H 1.806337 13.841062 4.347499 107 H 7.153577 10.380639 0.403265 108 H 8.823793 10.454682 1.044147 109 H 7.783623 11.898866 1.097702 110 H 8.763887 11.168780 13.217517 111 H 7.826530 9.773952 12.596907 112 H 6.985305 11.108349 13.414798 113 H 5.924813 15.488474 11.132069 114 H 4.662445 15.592377 9.889843 115 H 5.592077 17.060678 10.345373 116 H 11.734848 17.602822 9.694675 117 H 13.166971 16.681206 10.214310 118 H 12.018040 17.348195 11.430864 119 H 11.942776 18.091168 3.644568 120 H 12.142315 16.482980 2.886687 121 H 13.298130 17.013124 4.123216 122 H 4.891557 15.348139 3.822042 123 H 5.766531 16.339450 2.601580 124 H 5.973165 16.666188 4.336200 125 H 12.724130 11.495003 0.799601 126 H 10.930145 11.613378 0.636375 127 H 11.613114 10.393899 1.706653 128 H 16.403735 15.301852 3.110548 129 H 17.526934 15.165471 4.489957 130 H 16.176256 16.334477 4.554255 131 H 16.525632 16.282231 9.655730 132 H 17.400056 14.728825 9.616768 133 H 16.455995 15.190973 11.069909 134 H 10.984923 10.784528 12.969779 135 H 11.476814 12.498524 12.908119 136 H 12.584801 11.285020 13.607997 137 H 17.544164 11.830531 10.022491 138 H 18.300010 10.253045 10.432027 139 H 16.760261 10.746666 11.189200 140 H 14.914964 4.227107 9.400265 141 H 14.069165 3.971218 10.935089 142 H 15.718346 4.654075 10.925190 143 H 14.965181 3.552648 4.393573 144 H 15.825325 4.612151 3.239202 145 H 14.042132 4.583365 3.267540 146 H 17.268128 11.815349 3.931195 147 H 17.673707 10.570510 2.692749 148 H 17.805025 10.191401 4.424414 149 H 11.177215 7.254414 0.442341 150 H 10.334898 8.711575 1.039870 151 H 9.521755 7.128589 1.099507 152 H 10.730702 1.491137 3.173718 153 H 11.430160 1.028311 4.744759 154 H 12.423747 1.926915 3.559152 155 H 12.004382 1.627110 10.745993 156 H 11.421870 0.961271 9.202283 157 H 10.253708 1.572350 10.407792 158 H 11.226314 8.263344 12.594177 159 H 10.518821 6.860938 13.425252 160 H 9.544271 8.342216 13.199926 ---------------------------------------------------------------------- Energy is -20.656259445 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 3.738 4.544 Dihedral: 7 39 9 40 -6.343 -5.496 Dihedral: 40 9 31 10 4.509 5.258 Dihedral: 10 31 23 28 -6.414 -5.341 Dihedral: 28 23 12 14 4.336 4.829 Dihedral: 14 12 6 13 -6.110 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 15 -18978.8386695 -0.0167410 0.010848 0.069783 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.480796Ha -20.2983856Ha 1.43E-02 15.0m 1 Ef -18978.479342Ha -20.2969324Ha 1.11E-02 15.0m 2 Ef -18978.487129Ha -20.3047186Ha 2.59E-03 15.1m 3 Ef -18978.486183Ha -20.3037732Ha 1.02E-03 15.1m 4 Ef -18978.486068Ha -20.3036576Ha 5.99E-04 15.2m 5 Ef -18978.486035Ha -20.3036253Ha 2.45E-04 15.2m 6 Ef -18978.486053Ha -20.3036431Ha 9.29E-05 15.3m 7 Ef -18978.486069Ha -20.3036590Ha 4.21E-05 15.3m 8 Ef -18978.486074Ha -20.3036643Ha 2.33E-05 15.3m 9 Ef -18978.486076Ha -20.3036658Ha 1.16E-05 15.4m 10 Ef -18978.486076Ha -20.3036664Ha 6.38E-06 15.4m 11 Ef -18978.486076Ha -20.3036660Ha 2.96E-06 15.5m 12 Ef -18978.486076Ha -20.3036659Ha 1.55E-06 15.5m 13 Ef -18978.486076Ha -20.3036658Ha 9.52E-07 15.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15746Ha -4.285eV Energy of Lowest Unoccupied Molecular Orbital: -0.11518Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.981837 20.097331 17.812878 0.000108 -0.004311 0.002496 df S 14.493674 22.554089 21.344455 -0.000503 -0.002570 -0.001370 df Au 16.235765 20.179079 8.589355 0.004532 0.001937 -0.000466 df S 13.540808 18.997839 5.123689 0.004631 0.001026 0.001959 df Au 18.013215 24.170277 13.243500 -0.000074 -0.000604 0.000381 df Au 21.876882 26.478350 16.145716 0.004406 0.000893 -0.001511 df Au 13.676082 25.174326 10.326571 -0.003663 -0.001191 0.002101 df Au 14.763981 15.487455 13.171580 0.000919 0.000797 -0.000396 df Au 10.747351 17.614641 16.037908 -0.003621 0.002574 -0.002742 df Au 16.149145 11.212610 10.314752 0.003372 -0.003162 0.001875 df Au 23.207006 22.394436 13.240028 -0.000995 -0.000946 -0.002380 df Au 27.159306 20.476827 15.846341 -0.004818 0.002476 0.008321 df Au 22.094173 26.739096 10.720040 0.001690 -0.001639 -0.007333 df Au 26.999224 20.283785 10.427589 0.001966 0.003676 0.001425 df Au 13.509493 20.862126 13.142110 -0.000574 0.000226 0.000040 df S 8.965353 15.777754 19.772182 0.001212 -0.005415 -0.004951 df S 29.269473 19.258737 6.639466 0.000576 -0.004603 0.003947 df Au 23.952429 16.994014 13.298076 0.000362 0.000591 -0.000139 df Au 21.136437 20.713053 17.900411 -0.003286 0.001803 0.000060 df S 24.010015 20.695228 21.398555 -0.004523 -0.000636 -0.001889 df Au 21.215042 21.400350 8.427875 0.000595 -0.003006 -0.006557 df S 22.004397 24.053662 4.800831 0.006923 -0.001688 -0.003709 df Au 23.993163 12.534924 16.238311 0.001822 -0.005966 -0.001348 df S 21.133414 31.059729 9.777575 -0.005155 -0.003721 -0.002699 df S 21.097491 28.960509 19.885915 -0.005861 0.002091 -0.003169 df Au 19.869542 13.275825 13.186887 -0.000468 -0.001101 0.000222 df S 26.646022 11.998520 19.864783 0.006257 0.004978 -0.002109 df Au 24.266725 12.229395 10.834765 -0.002986 0.000334 -0.007869 df S 28.480632 11.044975 9.714459 0.001231 0.006905 -0.004119 df S 31.278049 18.794642 16.726721 -0.004507 -0.002223 0.001951 df Au 16.090187 10.935222 15.752962 0.001799 0.001555 0.007636 df S 12.470286 8.375428 16.625914 -0.001088 0.006409 0.003032 df S 14.094988 9.821460 6.511188 -0.004096 0.002205 0.004177 df S 13.644473 27.758087 6.599452 0.004830 0.003133 0.004668 df Au 19.057261 15.847789 17.817971 0.004501 0.000964 0.002677 df S 17.881942 13.203345 21.338449 0.001428 -0.000553 -0.001059 df Au 19.762472 16.265465 8.677563 -0.004604 -0.001644 -0.000517 df S 21.644924 14.083366 5.167013 -0.003137 0.002255 0.001983 df Au 13.358803 25.284826 15.742192 -0.000322 -0.003106 0.007669 df Au 10.457152 17.599299 10.689546 0.000996 0.002859 -0.008333 df S 7.330809 14.573368 9.505978 0.006084 -0.003924 -0.004390 df S 12.945021 29.688301 16.714543 0.005984 -0.002073 0.002867 df Au 10.625933 12.033963 18.207257 0.001425 0.003437 -0.002470 df Au 10.682884 12.233257 7.854792 0.004604 -0.000461 0.002567 df Au 17.026998 29.431914 18.318380 0.001995 -0.002659 -0.002580 df Au 17.351245 29.497650 8.168060 -0.001270 -0.003458 0.002375 df Au 29.164940 15.192153 18.163894 -0.002713 0.000560 -0.002957 df Au 28.861960 15.110684 8.049315 -0.001731 0.004385 0.002972 df Au 20.900872 10.044081 6.807077 -0.000319 0.002183 -0.005301 df S 19.822282 6.178710 8.802087 -0.008322 0.002088 -0.003225 df Au 20.873841 6.638894 13.159492 -0.000630 0.002231 0.000141 df Au 20.057321 9.726036 19.611055 0.000723 -0.000272 0.003904 df S 22.151837 6.392643 17.467600 0.007621 0.004082 0.001838 df Au 25.814745 25.101427 6.847417 -0.002364 -0.000522 -0.003936 df S 29.571239 26.076155 9.126710 0.002498 -0.008242 -0.001847 df Au 28.549393 26.761009 13.434112 0.000443 -0.000016 0.001193 df Au 26.241113 24.181718 19.782568 -0.002816 -0.003185 0.004121 df S 27.990511 27.799965 17.751278 -0.006849 0.003747 0.003419 df Au 10.289726 21.557397 6.739978 0.003560 -0.001674 -0.004404 df S 7.468840 24.438071 8.746453 0.005130 0.006390 -0.003533 df Au 7.281284 23.281169 13.067606 0.000855 -0.000444 -0.001011 df Au 10.400157 22.527821 19.598954 0.001813 -0.000987 0.004581 df S 6.488250 22.306986 17.373505 0.000046 -0.007420 0.002381 df Au 18.883836 18.899909 13.244895 -0.000080 0.000182 -0.000122 df C 5.296134 16.042249 7.119211 -0.000509 0.001301 0.004169 df C 13.318610 6.442212 6.739872 0.001919 0.000882 -0.000826 df C 5.507254 15.835017 19.531187 0.002031 0.001522 0.001121 df C 13.086392 6.144613 19.200025 -0.000659 0.000204 -0.003082 df C 4.036689 24.514384 18.547419 0.001444 0.001408 -0.001984 df C 4.162300 24.329819 7.612447 0.000841 -0.001522 0.002066 df C 14.730734 20.408893 2.202803 -0.000494 -0.001264 0.002009 df C 14.781526 20.526352 24.134642 0.003363 0.000851 -0.001759 df C 10.664019 30.203994 19.268872 0.000588 0.000487 -0.002889 df C 22.883937 31.936610 19.741226 0.000552 -0.001956 0.001123 df C 23.137278 32.235946 7.204861 -0.000502 0.000095 0.002521 df C 11.011618 30.016881 6.772826 0.000223 -0.002297 -0.001050 df C 22.218182 21.529089 2.442435 -0.003777 -0.002849 0.002586 df C 31.159012 28.963598 7.936820 -0.002163 0.000460 0.001864 df C 31.148089 28.802165 18.866357 -0.000206 -0.002176 -0.002144 df C 22.367143 21.653527 24.281884 0.000701 -0.000705 -0.002094 df C 32.806056 20.365349 19.411527 0.000171 -0.000064 -0.002879 df C 27.903705 8.766053 19.681005 -0.005063 0.000107 0.000661 df C 28.259589 8.545870 7.327685 -0.000914 -0.000721 0.004079 df C 32.568572 20.302385 6.931943 -0.002300 0.001241 -0.000677 df C 19.831349 14.440474 2.242048 0.001164 -0.000099 0.002365 df C 21.538702 3.416373 7.500056 0.001694 0.002899 0.000995 df C 21.281414 3.281619 18.827121 -0.002159 0.002401 -0.000963 df C 19.461174 14.536292 24.120440 -0.002608 0.001656 -0.002017 df H 4.650506 14.552835 5.853245 0.003062 0.002821 0.003971 df H 6.280138 17.498050 6.033816 -0.003246 -0.001114 0.001148 df H 3.656871 16.908679 8.056124 -0.002101 0.001645 -0.003306 df H 11.866228 6.062000 8.150620 0.002746 -0.001816 -0.003285 df H 15.018864 5.362301 7.237207 -0.001869 -0.003637 0.001228 df H 12.629500 5.862415 4.878807 0.000792 0.000725 0.002274 df H 4.771975 15.244835 21.372353 0.001021 0.000742 -0.001825 df H 4.795189 14.567384 18.070579 -0.001174 0.002860 0.002994 df H 4.881441 17.764635 19.096014 -0.003169 -0.000743 -0.001353 df H 14.645389 4.888456 18.658698 -0.000027 -0.001171 0.003413 df H 11.370045 5.025060 19.488631 0.001743 0.000788 -0.000719 df H 13.599558 7.105537 20.950710 -0.000687 -0.002687 -0.002286 df H 4.173249 24.513577 20.609759 0.000073 0.000806 -0.002502 df H 2.246646 23.635382 17.994437 0.002322 0.000273 0.000202 df H 4.012754 26.487448 17.888399 -0.009375 0.003793 0.003821 df H 2.899586 22.828556 8.302446 -0.009324 0.002907 -0.002995 df H 4.223038 24.248632 5.548031 -0.000673 -0.000636 0.002432 df H 3.365400 26.147720 8.196870 0.001593 -0.001723 0.000153 df H 13.542607 19.638316 0.698340 0.000379 0.000144 0.003950 df H 16.677468 19.758074 1.958359 -0.000830 0.001699 0.000060 df H 14.704279 22.474974 2.114458 0.001561 -0.001768 -0.005339 df H 16.568713 21.068360 25.031378 0.000105 -0.000466 -0.000572 df H 14.780563 18.490923 23.767038 0.001584 -0.000162 0.005517 df H 13.201669 20.986958 25.374550 0.001756 -0.000248 -0.005347 df H 11.216843 29.259719 21.017069 -0.002437 0.001951 -0.002106 df H 8.812203 29.473996 18.689111 -0.000909 0.000705 0.003364 df H 10.532780 32.245241 19.583738 -0.000206 -0.001759 -0.000689 df H 22.161615 33.235230 18.312075 0.003097 -0.000030 0.003190 df H 24.868658 31.512361 19.309266 0.000898 0.002914 -0.001248 df H 22.737169 32.825809 21.605120 0.000316 -0.000317 -0.001803 df H 22.600695 34.203776 6.852585 0.000583 -0.001779 0.000784 df H 22.929163 31.133562 5.475297 0.001766 0.002662 0.001995 df H 25.125428 32.159312 7.790481 0.000886 0.000771 -0.003397 df H 9.259397 28.997411 7.214985 -0.001974 0.002716 0.001151 df H 10.859761 30.909805 4.912767 -0.000065 -0.000848 0.002185 df H 11.309378 31.472455 8.201980 -0.002713 -0.001158 -0.003180 df H 24.049190 21.737482 1.525274 -0.001639 0.004575 0.006531 df H 20.651548 21.898784 1.146140 -0.000873 -0.002197 0.004978 df H 21.956756 19.628885 3.204708 -0.004954 -0.000856 -0.004980 df H 31.010430 28.929484 5.875093 0.000000 0.001120 0.002270 df H 33.142591 28.707793 8.465431 -0.002860 -0.000628 -0.000156 df H 30.549173 30.834788 8.612122 0.007422 0.006880 -0.004074 df H 31.277113 30.778772 18.267658 -0.001091 -0.002395 -0.000574 df H 32.842701 27.817977 18.170452 0.007931 0.006085 0.002909 df H 31.122117 28.719383 20.931008 0.000442 -0.000388 -0.002505 df H 20.754169 20.381684 24.526039 -0.000133 0.001810 -0.000215 df H 21.696041 23.609358 24.352379 -0.001246 -0.001954 0.005605 df H 23.748749 21.340403 25.785171 0.000450 -0.000348 -0.005130 df H 33.164863 22.354434 18.945582 0.001431 0.000442 0.003992 df H 34.606208 19.405521 19.748585 -0.001925 0.001131 -0.000536 df H 31.653047 20.297336 21.118979 0.003314 0.001147 -0.002065 df H 28.169926 8.042062 17.764178 0.000466 -0.004369 0.003384 df H 26.602881 7.483232 20.661908 0.002062 -0.004042 -0.001262 df H 29.716654 8.786082 20.654468 -0.005472 0.001168 -0.003166 df H 28.277987 6.699149 8.278833 -0.000212 -0.002746 -0.003131 df H 29.914429 8.702049 6.110499 -0.003928 0.001402 0.003873 df H 26.540792 8.685923 6.192151 0.002406 -0.002565 0.001030 df H 32.620873 22.318907 7.420993 0.003858 0.000250 0.001333 df H 33.449584 19.994588 5.085465 -0.001078 0.000134 0.001812 df H 33.611599 19.252862 8.368553 0.000621 0.003106 -0.002932 df H 21.089716 13.717282 0.771869 0.000095 0.000203 0.004181 df H 19.523831 16.462991 1.949624 -0.000296 -0.001478 0.000507 df H 18.004414 13.471550 2.122633 0.000113 0.002129 -0.006969 df H 20.315105 2.764330 5.965298 -0.000091 0.001819 0.002754 df H 21.604833 1.946129 8.956006 0.001524 -0.000378 -0.002044 df H 23.459446 3.666141 6.746010 0.001957 -0.009595 -0.003982 df H 22.666785 3.012185 20.337159 -0.001444 0.001817 -0.003025 df H 21.580682 1.813377 17.400658 -0.001649 -0.001097 0.002968 df H 19.389445 3.003245 19.642422 0.001049 -0.010005 0.004366 df H 21.203992 15.594316 23.759773 -0.000576 0.001763 0.005890 df H 19.881543 12.967659 25.391063 -0.000231 0.001798 -0.004466 df H 18.064940 15.790483 24.997125 0.000152 -0.000004 -0.000778 df binding energy -20.6716551Ha -562.50459eV -12971.918kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -26.4237933Ha Electrostatic = -6.5429223Ha Exchange-correlation = 7.3571274Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3679892Ha ===================== Total DFT-D energy = -18978.8540651Ha Total Energy Binding E Time Iter Ef -18978.854065Ha -20.6716551Ha 15.8m 15 Df binding energy extrapolated to T=0K -20.6716551 Ha -562.50459 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 16 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.457224 10.635049 9.426169 2 S 7.669722 11.935110 11.294999 3 Au 8.591597 10.678309 4.545291 4 S 7.165487 10.053224 2.711340 5 Au 9.532183 12.790360 7.008159 6 Au 11.576747 14.011740 8.543945 7 Au 7.237071 13.321680 5.464586 8 Au 7.812762 8.195608 6.970100 9 Au 5.687253 9.321267 8.486895 10 Au 8.545759 5.933458 5.458332 11 Au 12.280618 11.850625 7.006321 12 Au 14.372086 10.835870 8.385522 13 Au 11.691733 14.149720 5.672801 14 Au 14.287374 10.733717 5.518043 15 Au 7.148916 11.039762 6.954505 16 S 4.744260 8.349228 10.462988 17 S 15.488738 10.191285 3.513454 18 Au 12.675079 8.992845 7.037039 19 Au 11.184921 10.960876 9.472489 20 S 12.705553 10.951443 11.323628 21 Au 11.226517 11.324578 4.459840 22 S 11.644226 12.728650 2.540490 23 Au 12.696635 6.633196 8.592944 24 S 11.183321 16.436101 5.174070 25 S 11.164311 15.325241 10.523173 26 Au 10.514509 7.025264 6.978200 27 S 14.100467 6.349343 10.511990 28 Au 12.841398 6.471517 5.733511 29 S 15.071302 5.844749 5.140670 30 S 16.551631 9.945696 8.851399 31 Au 8.514560 5.786670 8.336108 32 S 6.598991 4.432086 8.798055 33 S 7.458746 5.197293 3.445572 34 S 7.220344 14.688947 3.492280 35 Au 10.084668 8.386289 9.428864 36 S 9.462716 6.986909 11.291821 37 Au 10.457850 8.607314 4.591969 38 S 11.454001 7.452596 2.734265 39 Au 7.069174 13.380154 8.330409 40 Au 5.533687 9.313148 5.656664 41 S 3.879297 7.711894 5.030347 42 S 6.850210 15.710372 8.844955 43 Au 5.623001 6.368099 9.634866 44 Au 5.653139 6.473561 4.156577 45 Au 9.010299 15.574698 9.693669 46 Au 9.181884 15.609484 4.322351 47 Au 15.433422 8.039341 9.611919 48 Au 15.273092 7.996230 4.259514 49 Au 11.060265 5.315099 3.602150 50 S 10.489500 3.269633 4.657864 51 Au 11.045961 3.513151 6.963703 52 Au 10.613877 5.146797 10.377724 53 S 11.722247 3.382841 9.243456 54 Au 13.660575 13.283103 3.623497 55 S 15.648426 13.798907 4.829647 56 Au 15.107688 14.161316 7.109026 57 Au 13.886199 12.796414 10.468484 58 S 14.811940 14.711108 9.393572 59 Au 5.445088 11.407683 3.566643 60 S 3.952340 12.932070 4.628424 61 Au 3.853090 12.319864 6.915079 62 Au 5.503526 11.921209 10.371320 63 S 3.433434 11.804349 9.193663 64 Au 9.992896 10.001401 7.008897 65 C 2.802594 8.489192 3.767324 66 C 7.047905 3.409072 3.566587 67 C 2.914314 8.379530 10.335459 68 C 6.925020 3.251589 10.160216 69 C 2.136124 12.972453 9.814871 70 C 2.202594 12.874786 4.028333 71 C 7.795169 10.799921 1.165673 72 C 7.822047 10.862078 12.771502 73 C 5.643156 15.983266 10.196648 74 C 12.109658 16.900126 10.446607 75 C 12.243720 17.058528 3.812648 76 C 5.827097 15.884249 3.584025 77 C 11.757356 11.392703 1.292481 78 C 16.488639 15.326876 4.199984 79 C 16.482859 15.241449 9.983646 80 C 11.836182 11.458553 12.849420 81 C 17.360217 10.776879 10.272138 82 C 14.766005 4.638795 10.414739 83 C 14.954330 4.522279 3.877644 84 C 17.234546 10.743560 3.668226 85 C 10.494298 7.641570 1.186441 86 C 11.397790 1.807867 3.968859 87 C 11.261639 1.736558 9.962883 88 C 10.298410 7.692274 12.763987 89 H 2.460942 7.701028 3.097404 90 H 3.323306 9.259569 3.192958 91 H 1.935133 8.947688 4.263117 92 H 6.279337 3.207872 4.313122 93 H 7.947641 2.837608 3.829765 94 H 6.683243 3.102257 2.581753 95 H 2.525220 8.067219 11.309762 96 H 2.537505 7.708727 9.562539 97 H 2.583148 9.400640 10.105175 98 H 7.750006 2.586859 9.873758 99 H 6.016769 2.659147 10.312939 100 H 7.196576 3.760088 11.086638 101 H 2.208388 12.972026 10.906215 102 H 1.188874 12.507306 9.522246 103 H 2.123458 14.016554 9.466133 104 H 1.534395 12.080352 4.393465 105 H 2.234736 12.831823 2.935892 106 H 1.780893 13.836778 4.337597 107 H 7.166439 10.392149 0.369545 108 H 8.825336 10.455523 1.036319 109 H 7.781169 11.893244 1.118923 110 H 8.767785 11.148896 13.246035 111 H 7.821537 9.784975 12.576975 112 H 6.986023 11.105820 13.427633 113 H 5.935698 15.483577 11.121754 114 H 4.663217 15.596967 9.889852 115 H 5.573707 17.063447 10.363268 116 H 11.727422 17.587327 9.690333 117 H 13.159927 16.675623 10.218024 118 H 12.031992 17.370670 11.432937 119 H 11.959773 18.099859 3.626232 120 H 12.133591 16.475171 2.897402 121 H 13.295804 17.017975 4.122545 122 H 4.899862 15.344769 3.818006 123 H 5.746738 16.356764 2.599724 124 H 5.984665 16.654506 4.340301 125 H 12.726283 11.502980 0.807140 126 H 10.928329 11.588337 0.606511 127 H 11.619015 10.387159 1.695858 128 H 16.410013 15.308824 3.108965 129 H 17.538304 15.191510 4.479713 130 H 16.165926 16.317067 4.557339 131 H 16.551135 16.287424 9.666828 132 H 17.379609 14.720639 9.615389 133 H 16.469115 15.197643 11.076212 134 H 10.982633 10.785523 12.978621 135 H 11.481051 12.493534 12.886724 136 H 12.567296 11.292855 13.644925 137 H 17.550089 11.829457 10.025570 138 H 18.312817 10.268959 10.450501 139 H 16.750071 10.740888 11.175682 140 H 14.906883 4.255676 9.400398 141 H 14.077638 3.959956 10.933811 142 H 15.725376 4.649394 10.929874 143 H 14.964066 3.545037 4.380970 144 H 15.830034 4.604926 3.233537 145 H 14.044783 4.596392 3.276745 146 H 17.262223 11.810657 3.927020 147 H 17.700757 10.580680 2.691112 148 H 17.786492 10.188176 4.428447 149 H 11.160197 7.258873 0.408456 150 H 10.331567 8.711840 1.031697 151 H 9.527526 7.128837 1.123249 152 H 10.750291 1.462820 3.156700 153 H 11.432785 1.029847 4.739314 154 H 12.414204 1.940039 3.569835 155 H 11.994746 1.593980 10.761961 156 H 11.420005 0.959598 9.208032 157 H 10.260453 1.589249 10.394322 158 H 11.220669 8.252157 12.573131 159 H 10.520860 6.862190 13.436372 160 H 9.559554 8.355964 13.227909 ---------------------------------------------------------------------- Energy is -20.671655092 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.025 4.544 Dihedral: 7 39 9 40 -6.439 -5.496 Dihedral: 40 9 31 10 4.836 5.258 Dihedral: 10 31 23 28 -6.484 -5.341 Dihedral: 28 23 12 14 4.702 4.829 Dihedral: 14 12 6 13 -6.158 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 16 -18978.8540651 -0.0153956 0.010005 0.065612 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.496431Ha -20.3140211Ha 1.42E-02 15.9m 1 Ef -18978.495242Ha -20.3128322Ha 1.11E-02 15.9m 2 Ef -18978.502923Ha -20.3205133Ha 2.57E-03 16.0m 3 Ef -18978.502041Ha -20.3196310Ha 1.05E-03 16.0m 4 Ef -18978.501924Ha -20.3195141Ha 6.19E-04 16.1m 5 Ef -18978.501887Ha -20.3194768Ha 2.26E-04 16.1m 6 Ef -18978.501904Ha -20.3194936Ha 9.01E-05 16.2m 7 Ef -18978.501918Ha -20.3195081Ha 4.19E-05 16.2m 8 Ef -18978.501924Ha -20.3195137Ha 2.24E-05 16.3m 9 Ef -18978.501925Ha -20.3195149Ha 1.07E-05 16.3m 10 Ef -18978.501926Ha -20.3195156Ha 5.99E-06 16.4m 11 Ef -18978.501925Ha -20.3195154Ha 2.81E-06 16.4m 12 Ef -18978.501925Ha -20.3195154Ha 1.64E-06 16.4m 13 Ef -18978.501926Ha -20.3195155Ha 1.02E-06 16.5m 14 Ef -18978.501926Ha -20.3195156Ha 6.49E-07 16.5m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15936Ha -4.336eV Energy of Lowest Unoccupied Molecular Orbital: -0.11489Ha -3.126eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.980189 20.125326 17.833049 -0.000573 -0.003880 0.003739 df S 14.521117 22.578051 21.373339 0.003607 -0.003772 -0.000433 df Au 16.219323 20.185839 8.555581 0.004324 0.002973 -0.000850 df S 13.513588 18.971705 5.088454 0.005714 0.000265 0.000224 df Au 18.009461 24.173145 13.241667 -0.000428 0.000334 0.000479 df Au 21.859460 26.483850 16.162712 0.004165 0.000828 -0.002201 df Au 13.685630 25.190677 10.302615 -0.003589 -0.000620 0.002394 df Au 14.761913 15.481260 13.174698 0.000353 0.000232 -0.000277 df Au 10.752866 17.596034 16.063972 -0.003778 0.001926 -0.003559 df Au 16.130317 11.209968 10.286990 0.002565 -0.003533 0.001532 df Au 23.225777 22.406584 13.255894 0.000011 -0.000025 -0.001588 df Au 27.183848 20.440704 15.797077 -0.006366 0.001737 0.006118 df Au 22.064325 26.756128 10.756070 0.000907 -0.002849 -0.005936 df Au 27.009519 20.263889 10.406024 0.002450 0.003211 0.001905 df Au 13.492992 20.870530 13.136706 -0.001352 0.000857 -0.000377 df S 8.953789 15.771432 19.812630 -0.000495 -0.003794 -0.004244 df S 29.280347 19.256082 6.602358 0.001610 -0.002149 0.003574 df Au 23.954585 16.991828 13.301880 0.001380 -0.000021 0.000103 df Au 21.147001 20.707713 17.936198 -0.003694 0.002542 0.000171 df S 24.050561 20.677133 21.440520 -0.004893 -0.001718 0.000299 df Au 21.202151 21.430634 8.431282 0.000993 -0.001950 -0.008191 df S 21.949276 24.064614 4.818870 0.001315 0.000726 0.001392 df Au 24.000051 12.553794 16.268763 0.002988 -0.005400 -0.000477 df S 21.134623 31.098358 9.777490 -0.003587 -0.002498 -0.003520 df S 21.103380 28.966940 19.914342 -0.003200 0.002648 -0.003110 df Au 19.868819 13.261346 13.180971 -0.000242 -0.002110 0.000323 df S 26.634560 11.964901 19.886746 0.003989 -0.001420 -0.003203 df Au 24.300586 12.247430 10.881670 -0.002827 0.001702 -0.006183 df S 28.489118 11.007843 9.717604 -0.000416 0.002735 -0.004346 df S 31.315146 18.785985 16.726762 -0.003352 -0.000290 0.002353 df Au 16.055273 10.936764 15.714935 0.001735 0.002796 0.006413 df S 12.448114 8.345541 16.627104 -0.000515 0.004372 0.003925 df S 14.086087 9.811546 6.476960 -0.002391 -0.000372 0.004191 df S 13.639727 27.767526 6.563162 0.002427 0.002876 0.004349 df Au 19.023076 15.840177 17.832403 0.004272 -0.000155 0.003665 df S 17.850002 13.218705 21.365060 0.000745 0.002901 -0.000258 df Au 19.797779 16.284881 8.647051 -0.004467 -0.001341 -0.000938 df S 21.689686 14.077465 5.130024 -0.002867 0.003197 0.000429 df Au 13.376723 25.319254 15.701002 0.000884 -0.003353 0.006208 df Au 10.450969 17.555414 10.739985 0.001697 0.001774 -0.006532 df S 7.293522 14.584149 9.507932 0.003407 -0.000193 -0.004868 df S 12.930985 29.722513 16.715202 0.003897 -0.001805 0.003645 df Au 10.632514 12.024684 18.215174 0.002174 0.002515 -0.002893 df Au 10.666446 12.248965 7.840920 0.003937 0.000371 0.002215 df Au 17.017769 29.429185 18.325281 0.000879 -0.002781 -0.002963 df Au 17.360769 29.501508 8.161696 -0.000187 -0.003130 0.002832 df Au 29.169775 15.182023 18.164660 -0.001730 0.001101 -0.003875 df Au 28.854443 15.088936 8.034459 -0.002081 0.003480 0.002599 df Au 20.937594 10.030661 6.850293 0.000411 -0.000753 -0.002473 df S 19.808202 6.156674 8.796927 -0.006548 0.000258 -0.004527 df Au 20.880874 6.609595 13.161242 -0.000440 0.002885 0.000365 df Au 20.037103 9.717143 19.581121 0.002058 -0.002723 0.001697 df S 22.166151 6.374104 17.475444 0.005574 0.000900 0.002726 df Au 25.821199 25.150191 6.872496 0.001891 0.001645 -0.001713 df S 29.609165 26.073554 9.127922 0.004145 -0.005451 -0.001601 df Au 28.551396 26.766818 13.428870 -0.000585 -0.000846 0.000791 df Au 26.292849 24.175294 19.746759 0.000143 -0.001278 0.001455 df S 27.995751 27.834670 17.747360 -0.004306 0.004863 0.003381 df Au 10.242300 21.530485 6.781622 0.000049 -0.000610 -0.001417 df S 7.451879 24.458922 8.752127 0.002212 0.005427 -0.003115 df Au 7.271861 23.289346 13.070807 0.002091 -0.000584 -0.001081 df Au 10.391127 22.570424 19.564535 -0.001524 0.000392 0.002033 df S 6.452202 22.289737 17.368608 -0.002995 -0.005753 0.001794 df Au 18.879952 18.897913 13.244744 -0.000352 -0.000115 -0.000154 df C 5.283395 16.033355 7.104386 -0.001344 0.000730 0.003581 df C 13.306854 6.434583 6.724287 0.000803 -0.000659 -0.002246 df C 5.494589 15.823211 19.545369 -0.000116 0.000514 0.002488 df C 13.078785 6.134564 19.210936 -0.001506 -0.000612 -0.002170 df C 4.028477 24.495652 18.556917 0.001436 -0.000962 -0.001702 df C 4.167541 24.347990 7.598803 0.001839 0.000267 0.001455 df C 14.728826 20.401337 2.173868 -0.000204 -0.001671 -0.001631 df C 14.781557 20.530444 24.164609 0.004261 0.000529 0.001348 df C 10.659147 30.215483 19.278663 0.000129 0.001789 -0.001874 df C 22.878648 31.949615 19.754624 0.000356 0.000131 0.002395 df C 23.136916 32.248518 7.195611 -0.000842 0.001312 0.001557 df C 11.011741 30.032179 6.758933 -0.000400 -0.000324 -0.002110 df C 22.210192 21.525532 2.412362 -0.003796 -0.004218 -0.002041 df C 31.173235 28.949147 7.929175 -0.001451 -0.001385 0.001601 df C 31.138081 28.818343 18.881266 -0.001612 -0.000800 -0.001433 df C 22.372335 21.645723 24.312452 0.000423 -0.001579 0.001099 df C 32.820463 20.364349 19.421109 0.001872 -0.000093 -0.001461 df C 27.922620 8.760823 19.697921 -0.003888 -0.001072 0.001981 df C 28.273095 8.538384 7.312122 -0.000010 -0.001634 0.003128 df C 32.582065 20.295641 6.915585 -0.000199 0.000898 -0.002367 df C 19.841370 14.442507 2.215397 0.001963 0.000300 -0.001194 df C 21.515765 3.410647 7.491290 -0.001109 0.002947 0.000178 df C 21.307775 3.281285 18.832918 0.000537 0.003245 -0.000692 df C 19.457350 14.535528 24.148474 -0.003375 0.002542 0.000718 df H 4.632048 14.545438 5.836406 0.002326 0.002014 0.003615 df H 6.303141 17.483995 6.049596 -0.002348 -0.001574 0.002771 df H 3.656839 16.909892 8.044532 -0.000438 0.000815 -0.002927 df H 11.872328 6.096927 8.164459 0.002863 -0.000232 -0.002095 df H 15.020687 5.383073 7.227925 -0.001771 -0.002433 0.000764 df H 12.623574 5.821321 4.871582 0.001726 0.000096 0.001795 df H 4.730159 15.246237 21.378126 0.000821 0.001740 -0.001521 df H 4.825196 14.563048 18.057153 0.000013 0.002460 0.001780 df H 4.901660 17.760853 19.105556 -0.001875 -0.000736 -0.000875 df H 14.636544 4.888882 18.650016 -0.000834 -0.000795 0.002427 df H 11.376923 4.999206 19.514533 0.002249 0.000364 -0.001091 df H 13.600169 7.129682 20.939448 -0.000755 -0.001398 -0.002651 df H 4.155327 24.522321 20.619186 -0.000689 0.001432 -0.002594 df H 2.214709 23.670290 18.010191 0.002682 0.001809 0.000834 df H 4.059641 26.453953 17.875292 -0.008143 0.001580 0.003609 df H 2.961317 22.822697 8.312298 -0.006330 0.004243 -0.002836 df H 4.203806 24.252082 5.534735 -0.001790 -0.000756 0.002465 df H 3.323803 26.141963 8.180874 0.001045 -0.003107 -0.000412 df H 13.562600 19.655411 0.640299 0.000896 -0.000369 0.003444 df H 16.681418 19.755469 1.946011 -0.000082 0.001246 -0.000239 df H 14.696475 22.468469 2.161892 0.001188 -0.001538 -0.003013 df H 16.572055 21.038910 25.073552 0.000067 -0.000709 -0.000228 df H 14.769277 18.510899 23.720796 0.001719 0.000230 0.003235 df H 13.198503 20.984163 25.407057 0.001268 0.000400 -0.004310 df H 11.239896 29.248019 21.004381 -0.001115 0.001511 -0.002557 df H 8.816917 29.480622 18.681143 -0.000195 0.001263 0.002374 df H 10.505289 32.250367 19.610767 -0.000896 -0.002307 -0.001008 df H 22.142910 33.209034 18.297924 0.002363 -0.001199 0.002173 df H 24.854597 31.497311 19.318347 0.000164 0.001903 -0.000810 df H 22.758505 32.858271 21.611272 0.001318 -0.000330 -0.001317 df H 22.626182 34.217993 6.824773 0.001627 -0.001984 0.001014 df H 22.911048 31.115646 5.488713 0.000916 0.001857 0.002542 df H 25.118051 32.165755 7.797371 0.000013 0.001152 -0.002528 df H 9.277546 28.986517 7.205531 -0.001110 0.001924 0.000712 df H 10.829990 30.935429 4.906363 -0.000789 -0.001257 0.001720 df H 11.334173 31.455078 8.215740 -0.001642 -0.001815 -0.002161 df H 24.056634 21.735161 1.518546 -0.000653 0.003070 0.005426 df H 20.652022 21.866187 1.088540 -0.002219 -0.002532 0.002441 df H 21.980739 19.625621 3.201253 -0.003875 -0.002812 -0.003710 df H 31.020512 28.938567 5.868856 0.000294 0.001671 0.002699 df H 33.162454 28.750020 8.449580 -0.003600 0.000452 -0.000752 df H 30.516137 30.788002 8.625720 0.006939 0.004142 -0.003936 df H 31.318751 30.788920 18.286456 -0.000451 -0.003496 0.000108 df H 32.788862 27.792057 18.161918 0.005206 0.006026 0.002706 df H 31.142611 28.730868 20.945615 0.001555 0.000000 -0.002529 df H 20.751073 20.379321 24.540316 -0.000499 0.001453 0.000164 df H 21.706346 23.604421 24.303943 -0.001066 -0.001644 0.003418 df H 23.719977 21.352797 25.850783 0.000112 -0.000840 -0.004294 df H 33.170723 22.349219 18.941039 0.001663 -0.000552 0.003351 df H 34.627422 19.428895 19.776150 -0.002028 0.002279 -0.000867 df H 31.629883 20.285236 21.100923 0.002305 0.000445 -0.002992 df H 28.154383 8.099660 17.758406 -0.001340 -0.001559 0.003275 df H 26.611808 7.480742 20.660567 0.001886 -0.002066 -0.001713 df H 29.739455 8.776882 20.669051 -0.004551 0.001273 -0.002114 df H 28.276507 6.699008 8.267305 -0.000274 -0.000674 -0.002765 df H 29.930242 8.687765 6.093829 -0.002838 0.001141 0.003532 df H 26.540862 8.712914 6.206766 0.002276 -0.001497 0.002724 df H 32.602829 22.309687 7.410976 0.002780 -0.000182 0.000898 df H 33.490950 20.011155 5.079834 -0.000956 0.001390 0.001588 df H 33.579264 19.241327 8.381648 -0.000453 0.002468 -0.001724 df H 21.062978 13.724592 0.712803 0.000049 0.000827 0.003733 df H 19.519360 16.466518 1.935342 -0.000393 -0.000700 0.000121 df H 18.014701 13.467601 2.177543 -0.000101 0.001699 -0.004785 df H 20.347729 2.716700 5.933755 0.001846 0.000504 0.002650 df H 21.606048 1.951166 8.950722 0.001720 0.001026 -0.002745 df H 23.436299 3.709051 6.773921 -0.000103 -0.008677 -0.002683 df H 22.652564 2.956551 20.367294 -0.002621 0.000061 -0.002746 df H 21.580366 1.815258 17.404729 -0.002209 0.000082 0.003781 df H 19.401318 3.054536 19.608938 0.002909 -0.008188 0.002852 df H 21.194607 15.571693 23.711111 -0.000670 0.001554 0.003577 df H 19.884904 12.964986 25.418893 -0.000476 0.000934 -0.003425 df H 18.089024 15.809687 25.039126 0.000392 0.000025 -0.000392 df binding energy -20.6869517Ha -562.92084eV -12981.517kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -25.9937737Ha Electrostatic = -6.9648793Ha Exchange-correlation = 7.3332150Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3674360Ha ===================== Total DFT-D energy = -18978.8693617Ha Total Energy Binding E Time Iter Ef -18978.869362Ha -20.6869517Ha 16.8m 16 Df binding energy extrapolated to T=0K -20.6869517 Ha -562.92084 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 17 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.456352 10.649864 9.436843 2 S 7.684244 11.947790 11.310284 3 Au 8.582896 10.681886 4.527418 4 S 7.151083 10.039394 2.692694 5 Au 9.530196 12.791877 7.007189 6 Au 11.567528 14.014650 8.552939 7 Au 7.242124 13.330332 5.451909 8 Au 7.811668 8.192330 6.971750 9 Au 5.690172 9.311420 8.500688 10 Au 8.535796 5.932060 5.443641 11 Au 12.290552 11.857053 7.014717 12 Au 14.385073 10.816755 8.359453 13 Au 11.675938 14.158733 5.691867 14 Au 14.292822 10.723188 5.506631 15 Au 7.140184 11.044209 6.951646 16 S 4.738141 8.345883 10.484392 17 S 15.494492 10.189880 3.493817 18 Au 12.676220 8.991688 7.039052 19 Au 11.190511 10.958050 9.491427 20 S 12.727009 10.941868 11.345835 21 Au 11.219695 11.340603 4.461642 22 S 11.615057 12.734445 2.550036 23 Au 12.700280 6.643182 8.609059 24 S 11.183961 16.456542 5.174025 25 S 11.167428 15.328645 10.538216 26 Au 10.514126 7.017602 6.975070 27 S 14.094402 6.331553 10.523613 28 Au 12.859316 6.481061 5.758332 29 S 15.075792 5.825100 5.142335 30 S 16.571262 9.941115 8.851421 31 Au 8.496084 5.787486 8.315985 32 S 6.587258 4.416270 8.798685 33 S 7.454036 5.192046 3.427460 34 S 7.217833 14.693942 3.473076 35 Au 10.066578 8.382261 9.436501 36 S 9.445814 6.995038 11.305903 37 Au 10.476533 8.617588 4.575822 38 S 11.477687 7.449473 2.714692 39 Au 7.078657 13.398372 8.308613 40 Au 5.530415 9.289925 5.683355 41 S 3.859566 7.717599 5.031381 42 S 6.842783 15.728476 8.845304 43 Au 5.626484 6.363189 9.639055 44 Au 5.644440 6.481873 4.149236 45 Au 9.005416 15.573254 9.697321 46 Au 9.186923 15.611526 4.318984 47 Au 15.435980 8.033981 9.612324 48 Au 15.269113 7.984721 4.251653 49 Au 11.079697 5.307997 3.625019 50 S 10.482049 3.257972 4.655133 51 Au 11.049683 3.497647 6.964629 52 Au 10.603178 5.142091 10.361883 53 S 11.729822 3.373031 9.247607 54 Au 13.663990 13.308908 3.636768 55 S 15.668495 13.797531 4.830288 56 Au 15.108748 14.164390 7.106252 57 Au 13.913576 12.793015 10.449535 58 S 14.814714 14.729473 9.391498 59 Au 5.419992 11.393442 3.588680 60 S 3.943364 12.943104 4.631426 61 Au 3.848103 12.324191 6.916773 62 Au 5.498748 11.943754 10.353106 63 S 3.414358 11.795221 9.191072 64 Au 9.990840 10.000345 7.008817 65 C 2.795852 8.484486 3.759479 66 C 7.041684 3.405035 3.558339 67 C 2.907611 8.373283 10.342964 68 C 6.920995 3.246271 10.165990 69 C 2.131778 12.962541 9.819897 70 C 2.205368 12.884401 4.021113 71 C 7.794159 10.795923 1.150361 72 C 7.822063 10.864243 12.787361 73 C 5.640578 15.989345 10.201829 74 C 12.106859 16.907008 10.453697 75 C 12.243528 17.065181 3.807754 76 C 5.827162 15.892345 3.576673 77 C 11.753127 11.390821 1.276567 78 C 16.496166 15.319229 4.195939 79 C 16.477563 15.250010 9.991536 80 C 11.838930 11.454423 12.865596 81 C 17.367841 10.776349 10.277208 82 C 14.776014 4.636028 10.423691 83 C 14.961477 4.518318 3.869408 84 C 17.241686 10.739991 3.659570 85 C 10.499601 7.642646 1.172338 86 C 11.385652 1.804837 3.964220 87 C 11.275589 1.736381 9.965951 88 C 10.296386 7.691870 12.778822 89 H 2.451174 7.697114 3.088493 90 H 3.335479 9.252132 3.201308 91 H 1.935116 8.948330 4.256983 92 H 6.282565 3.226355 4.320446 93 H 7.948605 2.848600 3.824853 94 H 6.680108 3.080511 2.577930 95 H 2.503092 8.067961 11.312817 96 H 2.553384 7.706433 9.555434 97 H 2.593847 9.398639 10.110225 98 H 7.745326 2.587085 9.869163 99 H 6.020409 2.645466 10.326646 100 H 7.196900 3.772865 11.080679 101 H 2.198904 12.976653 10.911203 102 H 1.171974 12.525778 9.530583 103 H 2.148270 13.998829 9.459197 104 H 1.567061 12.077251 4.398679 105 H 2.224558 12.833649 2.928856 106 H 1.758881 13.833731 4.329132 107 H 7.177019 10.401196 0.338832 108 H 8.827426 10.454144 1.029785 109 H 7.777040 11.889802 1.144024 110 H 8.769554 11.133312 13.268352 111 H 7.815565 9.795546 12.552505 112 H 6.984347 11.104341 13.444835 113 H 5.947897 15.477385 11.115040 114 H 4.665712 15.600473 9.885635 115 H 5.559160 17.066159 10.377571 116 H 11.717524 17.573464 9.682844 117 H 13.152486 16.667659 10.222829 118 H 12.043282 17.387848 11.436193 119 H 11.973260 18.107382 3.611514 120 H 12.124004 16.465691 2.904502 121 H 13.291900 17.021385 4.126191 122 H 4.909466 15.339004 3.813003 123 H 5.730984 16.370324 2.596336 124 H 5.997786 16.645311 4.347582 125 H 12.730222 11.501752 0.803580 126 H 10.928580 11.571088 0.576031 127 H 11.631706 10.385432 1.694030 128 H 16.415348 15.313630 3.105665 129 H 17.548815 15.213855 4.471325 130 H 16.148444 16.292309 4.564534 131 H 16.573170 16.292795 9.676776 132 H 17.351119 14.706923 9.610873 133 H 16.479960 15.203721 11.083942 134 H 10.980995 10.784272 12.986176 135 H 11.486504 12.490922 12.861093 136 H 12.552071 11.299414 13.679645 137 H 17.553191 11.826698 10.023166 138 H 18.324043 10.281328 10.465088 139 H 16.737813 10.734485 11.166128 140 H 14.898658 4.286156 9.397344 141 H 14.082362 3.958638 10.933101 142 H 15.737442 4.644526 10.937591 143 H 14.963283 3.544962 4.374870 144 H 15.838402 4.597367 3.224716 145 H 14.044819 4.610675 3.284479 146 H 17.252674 11.805778 3.921720 147 H 17.722647 10.589447 2.688132 148 H 17.769381 10.182072 4.435377 149 H 11.146048 7.262741 0.377199 150 H 10.329201 8.713706 1.024139 151 H 9.532969 7.126748 1.152306 152 H 10.767555 1.437616 3.140008 153 H 11.433428 1.032513 4.736518 154 H 12.401955 1.962745 3.584605 155 H 11.987221 1.564540 10.777908 156 H 11.419838 0.960593 9.210186 157 H 10.266735 1.616391 10.376603 158 H 11.215703 8.240185 12.547379 159 H 10.522638 6.860775 13.451099 160 H 9.572299 8.366126 13.250135 ---------------------------------------------------------------------- Energy is -20.686951663 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.354 4.544 Dihedral: 7 39 9 40 -6.474 -5.496 Dihedral: 40 9 31 10 5.224 5.258 Dihedral: 10 31 23 28 -6.490 -5.341 Dihedral: 28 23 12 14 5.189 4.829 Dihedral: 14 12 6 13 -6.167 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 17 -18978.8693617 -0.0152966 0.008677 0.062103 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.507786Ha -20.3253758Ha 1.41E-02 16.9m 1 Ef -18978.505457Ha -20.3230474Ha 1.10E-02 16.9m 2 Ef -18978.512962Ha -20.3305517Ha 2.50E-03 16.9m 3 Ef -18978.512218Ha -20.3298078Ha 1.14E-03 17.0m 4 Ef -18978.512096Ha -20.3296862Ha 6.76E-04 17.0m 5 Ef -18978.512051Ha -20.3296408Ha 2.27E-04 17.1m 6 Ef -18978.512067Ha -20.3296566Ha 8.84E-05 17.1m 7 Ef -18978.512080Ha -20.3296704Ha 4.25E-05 17.2m 8 Ef -18978.512087Ha -20.3296765Ha 2.28E-05 17.2m 9 Ef -18978.512088Ha -20.3296778Ha 1.11E-05 17.3m 10 Ef -18978.512089Ha -20.3296786Ha 6.16E-06 17.3m 11 Ef -18978.512088Ha -20.3296784Ha 2.70E-06 17.4m 12 Ef -18978.512088Ha -20.3296784Ha 1.54E-06 17.4m 13 Ef -18978.512088Ha -20.3296784Ha 8.92E-07 17.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16109Ha -4.383eV Energy of Lowest Unoccupied Molecular Orbital: -0.11455Ha -3.117eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.980623 20.154413 17.840061 -0.001334 -0.003534 0.004048 df S 14.536603 22.595723 21.393601 0.006582 -0.004559 0.000010 df Au 16.198316 20.182833 8.536017 0.003498 0.003830 -0.000696 df S 13.485197 18.957265 5.062508 0.006037 -0.000039 -0.000908 df Au 18.007149 24.177185 13.239516 -0.000646 0.001277 0.000553 df Au 21.843683 26.487872 16.177833 0.003907 0.000734 -0.002908 df Au 13.693608 25.203807 10.281680 -0.003509 -0.000081 0.002696 df Au 14.757850 15.474960 13.177786 -0.000307 -0.000425 -0.000085 df Au 10.759718 17.582437 16.087959 -0.003831 0.001396 -0.004366 df Au 16.114043 11.207986 10.264241 0.001853 -0.003798 0.001445 df Au 23.240804 22.416820 13.272736 0.000501 0.000685 -0.001050 df Au 27.206135 20.406301 15.745208 -0.007828 0.000862 0.003586 df Au 22.034916 26.769072 10.797298 -0.000016 -0.004169 -0.004038 df Au 27.017132 20.247523 10.388090 0.002808 0.002842 0.002519 df Au 13.484311 20.875736 13.133009 -0.001747 0.001046 -0.000644 df S 8.943891 15.776895 19.846182 -0.001982 -0.000932 -0.003179 df S 29.286749 19.261737 6.573315 0.002084 0.001243 0.002902 df Au 23.955565 16.989184 13.304593 0.002214 -0.000850 0.000194 df Au 21.161895 20.698311 17.958157 -0.003761 0.003221 -0.000163 df S 24.085302 20.671406 21.470292 -0.004832 -0.002229 0.001664 df Au 21.190904 21.455711 8.451177 0.001797 -0.001168 -0.008630 df S 21.902954 24.072841 4.839123 -0.003926 0.002339 0.005438 df Au 24.002061 12.570349 16.292262 0.003754 -0.004732 -0.000002 df S 21.145910 31.129162 9.781972 -0.000930 -0.001115 -0.003415 df S 21.118001 28.967027 19.936135 0.000363 0.002455 -0.002764 df Au 19.868262 13.255038 13.176186 0.000324 -0.002637 0.000532 df S 26.615584 11.934034 19.902330 0.000652 -0.007109 -0.004111 df Au 24.327567 12.267379 10.929697 -0.003017 0.003355 -0.003864 df S 28.490762 10.970500 9.726962 -0.002261 -0.001779 -0.003422 df S 31.346879 18.784219 16.724735 -0.001854 0.002310 0.002137 df Au 16.024315 10.941808 15.671416 0.001776 0.004293 0.004679 df S 12.436890 8.314236 16.622896 0.000620 0.001479 0.003661 df S 14.086313 9.801449 6.449010 0.000347 -0.002880 0.003788 df S 13.628000 27.768188 6.532716 -0.000722 0.001681 0.003606 df Au 18.989609 15.833867 17.835063 0.004080 -0.001144 0.003846 df S 17.830439 13.229917 21.383426 0.000424 0.005443 0.000069 df Au 19.831724 16.300982 8.628851 -0.004255 -0.001068 -0.000770 df S 21.721361 14.067117 5.102843 -0.002620 0.003365 -0.000757 df Au 13.396087 25.349145 15.655626 0.002239 -0.003679 0.004344 df Au 10.450054 17.516301 10.792099 0.002782 0.000884 -0.004324 df S 7.258176 14.599955 9.517024 0.000453 0.003712 -0.003863 df S 12.910372 29.747467 16.710926 0.000707 -0.001627 0.003389 df Au 10.633060 12.011363 18.226718 0.002386 0.001470 -0.002911 df Au 10.645377 12.259643 7.826542 0.002846 0.000942 0.001497 df Au 17.007919 29.433699 18.336258 -0.000112 -0.002409 -0.002907 df Au 17.369036 29.511724 8.151452 0.000676 -0.002383 0.002903 df Au 29.177374 15.173832 18.173812 -0.000492 0.001336 -0.004230 df Au 28.853713 15.065043 8.018375 -0.001992 0.002153 0.001925 df Au 20.961475 10.017158 6.891370 0.000424 -0.003197 -0.000072 df S 19.819087 6.138800 8.803244 -0.002669 -0.001472 -0.004850 df Au 20.887225 6.585126 13.162633 -0.000441 0.003721 0.000271 df Au 20.021977 9.712107 19.551202 0.003296 -0.004262 0.000030 df S 22.155995 6.354562 17.475041 0.002026 -0.002610 0.003015 df Au 25.828622 25.182004 6.899241 0.005831 0.002749 0.000047 df S 29.626562 26.089803 9.133545 0.004560 -0.000723 -0.000774 df Au 28.551283 26.770781 13.422220 -0.001724 -0.001715 0.000415 df Au 26.332074 24.178567 19.713372 0.002140 0.001030 -0.000702 df S 28.014748 27.847012 17.735432 -0.000365 0.004153 0.002544 df Au 10.204301 21.516975 6.819512 -0.002684 0.000805 0.001040 df S 7.429639 24.456721 8.764890 -0.001339 0.002780 -0.002111 df Au 7.263989 23.295845 13.075702 0.003348 -0.000871 -0.000973 df Au 10.382026 22.599994 19.530516 -0.004253 0.000967 0.000037 df S 6.430657 22.296119 17.359400 -0.005082 -0.002144 0.000565 df Au 18.877610 18.896469 13.244943 -0.000488 -0.000446 -0.000099 df C 5.276102 16.025246 7.084623 -0.001168 -0.000172 0.002069 df C 13.294614 6.427982 6.717116 -0.000119 -0.001845 -0.002128 df C 5.482979 15.812369 19.551101 -0.002046 -0.000259 0.002077 df C 13.075981 6.128188 19.224698 -0.001611 -0.000798 -0.000524 df C 4.021108 24.481768 18.567264 0.001506 -0.002857 -0.001082 df C 4.169689 24.361947 7.585877 0.002586 0.001600 0.000473 df C 14.728133 20.399394 2.152825 0.000780 -0.001132 -0.003518 df C 14.773265 20.531553 24.186893 0.003621 -0.000054 0.003337 df C 10.655218 30.220702 19.290881 -0.000006 0.001914 -0.000416 df C 22.874277 31.961557 19.759895 0.000332 0.001729 0.002289 df C 23.138218 32.255216 7.184167 -0.000787 0.001467 0.000498 df C 11.011535 30.046472 6.752667 -0.001024 0.001222 -0.001871 df C 22.211286 21.529357 2.389674 -0.002865 -0.004253 -0.004618 df C 31.185940 28.938889 7.920419 -0.000825 -0.002901 0.001053 df C 31.131625 28.831830 18.894980 -0.002547 0.000042 -0.000436 df C 22.375158 21.643237 24.335332 -0.000548 -0.001768 0.002964 df C 32.827730 20.363624 19.432878 0.002218 0.000067 -0.000003 df C 27.946030 8.756907 19.707196 -0.001652 -0.001453 0.001980 df C 28.283471 8.535756 7.292624 0.000651 -0.001314 0.001341 df C 32.594866 20.288420 6.908130 0.001932 0.000545 -0.002301 df C 19.845098 14.443632 2.195623 0.001050 0.000783 -0.003193 df C 21.498945 3.402163 7.485157 -0.003232 0.002470 0.000018 df C 21.328099 3.276606 18.838208 0.002586 0.003311 -0.000494 df C 19.461313 14.530332 24.170337 -0.002180 0.002433 0.002804 df H 4.614038 14.535178 5.817070 0.001153 0.000549 0.002602 df H 6.324909 17.476372 6.057288 -0.001129 -0.001148 0.003603 df H 3.664557 16.905429 8.045350 0.000532 0.000102 -0.001234 df H 11.871144 6.123535 8.179576 0.002165 0.000895 -0.000569 df H 15.025391 5.404612 7.219313 -0.001136 -0.001184 0.000177 df H 12.618915 5.796173 4.863325 0.002146 -0.000393 0.000058 df H 4.703646 15.245745 21.384833 0.000552 0.002177 0.000103 df H 4.847288 14.554668 18.042518 0.000860 0.001537 0.000394 df H 4.920867 17.759581 19.114696 -0.000401 -0.000403 -0.000254 df H 14.630531 4.892333 18.636903 -0.001262 -0.000382 0.000769 df H 11.378583 4.983301 19.531280 0.001593 -0.000354 -0.001584 df H 13.601955 7.150557 20.937295 -0.000755 -0.000067 -0.002370 df H 4.144075 24.525650 20.630499 -0.001108 0.001663 -0.002043 df H 2.191553 23.691532 18.019261 0.002185 0.002089 0.001012 df H 4.112904 26.422113 17.857949 -0.006176 -0.000365 0.002743 df H 3.023420 22.811568 8.325683 -0.002870 0.004653 -0.001988 df H 4.193630 24.255807 5.520863 -0.002356 -0.000709 0.001848 df H 3.295248 26.141505 8.170665 0.000492 -0.002868 -0.000508 df H 13.574765 19.666517 0.597065 0.000389 -0.001618 0.001910 df H 16.684551 19.750223 1.938350 0.001007 0.000443 -0.000617 df H 14.687722 22.466672 2.204510 0.000677 -0.000951 -0.000888 df H 16.571525 21.021686 25.098423 0.001075 -0.000229 0.000378 df H 14.757834 18.526111 23.677949 0.002041 -0.000095 0.000988 df H 13.192558 20.982520 25.440145 0.000490 0.001249 -0.002749 df H 11.259432 29.236572 21.000702 0.000158 0.000941 -0.002250 df H 8.822512 29.483324 18.668843 0.000327 0.001477 0.000703 df H 10.489535 32.255687 19.628294 -0.001235 -0.001468 -0.001382 df H 22.124111 33.191788 18.282259 0.001319 -0.001458 0.000834 df H 24.843414 31.482045 19.327040 -0.000503 0.000578 -0.000180 df H 22.770350 32.877100 21.617821 0.001967 -0.000252 0.000207 df H 22.640143 34.228667 6.806748 0.001809 -0.001062 0.001309 df H 22.895703 31.098876 5.492972 0.000053 0.000871 0.002119 df H 25.110835 32.168031 7.809145 -0.000727 0.001305 -0.001035 df H 9.293536 28.974351 7.196746 -0.000203 0.000763 0.000157 df H 10.812771 30.951696 4.899000 -0.001201 -0.001439 0.000123 df H 11.356009 31.445867 8.231057 -0.000540 -0.001602 -0.000735 df H 24.064845 21.720672 1.496239 0.000227 0.001012 0.003555 df H 20.657758 21.852135 1.042940 -0.003834 -0.001953 -0.000507 df H 22.010053 19.633223 3.211315 -0.002456 -0.004516 -0.001915 df H 31.026903 28.941616 5.859918 0.000392 0.001742 0.002315 df H 33.179336 28.777756 8.440274 -0.003140 0.000778 -0.000944 df H 30.477089 30.740972 8.643855 0.005607 0.001189 -0.002949 df H 31.347018 30.799743 18.299317 -0.000219 -0.003052 0.000304 df H 32.734737 27.760965 18.149792 0.001975 0.005226 0.001865 df H 31.154179 28.738891 20.960409 0.002189 0.000321 -0.001863 df H 20.750092 20.374033 24.549504 -0.001218 0.000455 0.000607 df H 21.716565 23.603939 24.259762 -0.000693 -0.000791 0.001235 df H 23.699987 21.361951 25.901271 0.000758 -0.001664 -0.002513 df H 33.170502 22.343875 18.928932 0.001717 -0.000869 0.001901 df H 34.643039 19.440844 19.793730 -0.000852 0.002164 -0.001268 df H 31.608378 20.275179 21.094021 0.000923 -0.000284 -0.002797 df H 28.144175 8.146559 17.747984 -0.002919 0.000606 0.002383 df H 26.613283 7.491803 20.661302 0.000345 -0.000462 -0.001125 df H 29.765777 8.768574 20.684805 -0.002582 0.001172 -0.000436 df H 28.275944 6.707769 8.267819 -0.000188 0.000639 -0.001096 df H 29.948091 8.675558 6.074891 -0.000886 0.000813 0.002477 df H 26.536525 8.736012 6.213599 0.001322 -0.000551 0.003760 df H 32.583114 22.302496 7.401425 0.001335 -0.000289 0.000305 df H 33.517364 20.020658 5.073002 -0.000701 0.002147 0.000108 df H 33.556472 19.227657 8.395698 -0.001145 0.001495 -0.000386 df H 21.045175 13.728739 0.667842 0.001375 0.000842 0.002204 df H 19.517361 16.471130 1.925062 -0.000346 0.000487 -0.000294 df H 18.022745 13.460911 2.228975 -0.000199 0.001199 -0.002604 df H 20.368143 2.683662 5.907915 0.002380 -0.000848 0.001458 df H 21.603371 1.954834 8.952076 0.001438 0.002234 -0.002594 df H 23.415925 3.759789 6.802066 -0.001742 -0.006589 -0.001446 df H 22.645995 2.918658 20.392094 -0.002386 -0.001269 -0.001535 df H 21.583941 1.819265 17.400580 -0.002188 0.001054 0.003453 df H 19.407264 3.111869 19.576179 0.003898 -0.005270 0.001318 df H 21.188345 15.551901 23.665970 -0.001007 0.001568 0.001099 df H 19.887736 12.959607 25.446758 -0.000871 -0.000124 -0.002036 df H 18.104727 15.820036 25.064630 -0.000660 0.000599 0.000187 df binding energy -20.6969950Ha -563.19413eV -12987.820kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -25.6559282Ha Electrostatic = -7.2892495Ha Exchange-correlation = 7.3095770Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3673165Ha ===================== Total DFT-D energy = -18978.8794050Ha Total Energy Binding E Time Iter Ef -18978.879405Ha -20.6969950Ha 17.7m 15 Df binding energy extrapolated to T=0K -20.6969950 Ha -563.19413 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 18 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.456581 10.665256 9.440554 2 S 7.692439 11.957142 11.321006 3 Au 8.571780 10.680295 4.517066 4 S 7.136059 10.031753 2.678964 5 Au 9.528973 12.794015 7.006050 6 Au 11.559179 14.016778 8.560941 7 Au 7.246345 13.337280 5.440831 8 Au 7.809518 8.188996 6.973384 9 Au 5.693798 9.304225 8.513381 10 Au 8.527184 5.931011 5.431603 11 Au 12.298504 11.862470 7.023630 12 Au 14.396866 10.798549 8.332005 13 Au 11.660375 14.165583 5.713684 14 Au 14.296851 10.714528 5.497141 15 Au 7.135590 11.046964 6.949689 16 S 4.732904 8.348773 10.502147 17 S 15.497880 10.192872 3.478449 18 Au 12.676739 8.990289 7.040488 19 Au 11.198393 10.953074 9.503048 20 S 12.745393 10.938837 11.361589 21 Au 11.213743 11.353873 4.472170 22 S 11.590544 12.738799 2.560753 23 Au 12.701344 6.651942 8.621494 24 S 11.189933 16.472843 5.176396 25 S 11.175165 15.328691 10.549749 26 Au 10.513831 7.014264 6.972538 27 S 14.084360 6.315219 10.531860 28 Au 12.873594 6.491617 5.783747 29 S 15.076662 5.805339 5.147287 30 S 16.588054 9.940181 8.850349 31 Au 8.479702 5.790156 8.292956 32 S 6.581319 4.399704 8.796458 33 S 7.454156 5.186703 3.412669 34 S 7.211627 14.694292 3.456965 35 Au 10.048868 8.378921 9.437909 36 S 9.435462 7.000970 11.315622 37 Au 10.494496 8.626108 4.566192 38 S 11.494449 7.443998 2.700308 39 Au 7.088904 13.414190 8.284601 40 Au 5.529930 9.269227 5.710933 41 S 3.840861 7.725964 5.036192 42 S 6.831875 15.741682 8.843041 43 Au 5.626773 6.356139 9.645164 44 Au 5.633291 6.487524 4.141628 45 Au 9.000203 15.575643 9.703130 46 Au 9.191298 15.616932 4.313562 47 Au 15.440001 8.029646 9.617167 48 Au 15.268728 7.972078 4.243141 49 Au 11.092335 5.300852 3.646756 50 S 10.487809 3.248513 4.658476 51 Au 11.053043 3.484699 6.965366 52 Au 10.595174 5.139426 10.346051 53 S 11.724447 3.362689 9.247394 54 Au 13.667918 13.325742 3.650921 55 S 15.677701 13.806129 4.833264 56 Au 15.108688 14.166487 7.102733 57 Au 13.934333 12.794747 10.431867 58 S 14.824766 14.736004 9.385187 59 Au 5.399883 11.386293 3.608730 60 S 3.931596 12.941940 4.638180 61 Au 3.843938 12.327630 6.919364 62 Au 5.493932 11.959402 10.335104 63 S 3.402957 11.798598 9.186199 64 Au 9.989601 9.999581 7.008922 65 C 2.791993 8.480195 3.749021 66 C 7.035207 3.401542 3.554545 67 C 2.901467 8.367545 10.345997 68 C 6.919511 3.242897 10.173272 69 C 2.127878 12.955194 9.825373 70 C 2.206504 12.891787 4.014273 71 C 7.793792 10.794895 1.139226 72 C 7.817675 10.864830 12.799153 73 C 5.638499 15.992107 10.208295 74 C 12.104546 16.913327 10.456486 75 C 12.244218 17.068725 3.801698 76 C 5.827054 15.899908 3.573357 77 C 11.753707 11.392845 1.264561 78 C 16.502889 15.313801 4.191305 79 C 16.474146 15.257147 9.998793 80 C 11.840424 11.453108 12.877703 81 C 17.371687 10.775966 10.283436 82 C 14.788402 4.633955 10.428599 83 C 14.966968 4.516928 3.859090 84 C 17.248460 10.736169 3.655625 85 C 10.501574 7.643241 1.161873 86 C 11.376752 1.800347 3.960975 87 C 11.286344 1.733905 9.968750 88 C 10.298483 7.689121 12.790392 89 H 2.441644 7.691685 3.078261 90 H 3.346998 9.248098 3.205379 91 H 1.939200 8.945968 4.257416 92 H 6.281939 3.240435 4.328445 93 H 7.951094 2.859997 3.820296 94 H 6.677642 3.067203 2.573561 95 H 2.489062 8.067701 11.316366 96 H 2.565075 7.701999 9.547689 97 H 2.604011 9.397966 10.115061 98 H 7.742144 2.588911 9.862224 99 H 6.021287 2.637049 10.335508 100 H 7.197845 3.783912 11.079539 101 H 2.192950 12.978415 10.917190 102 H 1.159720 12.537019 9.535382 103 H 2.176455 13.981980 9.450020 104 H 1.599925 12.071362 4.405761 105 H 2.219174 12.835620 2.921515 106 H 1.743770 13.833489 4.323730 107 H 7.183456 10.407073 0.315953 108 H 8.829084 10.451368 1.025731 109 H 7.772408 11.888851 1.166576 110 H 8.769273 11.124197 13.281513 111 H 7.809510 9.803596 12.529831 112 H 6.981201 11.103472 13.462345 113 H 5.958235 15.471327 11.113093 114 H 4.668672 15.601903 9.879126 115 H 5.550823 17.068975 10.386846 116 H 11.707575 17.564338 9.674555 117 H 13.146569 16.659581 10.227429 118 H 12.049550 17.397812 11.439658 119 H 11.980648 18.113031 3.601976 120 H 12.115884 16.456816 2.906756 121 H 13.288082 17.022589 4.132422 122 H 4.917927 15.332566 3.808354 123 H 5.721872 16.378932 2.592439 124 H 6.009341 16.640436 4.355688 125 H 12.734567 11.494085 0.791775 126 H 10.931615 11.563652 0.551900 127 H 11.647218 10.389454 1.699355 128 H 16.418730 15.315243 3.100935 129 H 17.557749 15.228532 4.466401 130 H 16.127781 16.267422 4.574131 131 H 16.588128 16.298522 9.683581 132 H 17.322477 14.690470 9.604456 133 H 16.486081 15.207966 11.091771 134 H 10.980476 10.781474 12.991038 135 H 11.491912 12.490666 12.837713 136 H 12.541493 11.304258 13.706362 137 H 17.553074 11.823869 10.016760 138 H 18.332307 10.287651 10.474391 139 H 16.726433 10.729163 11.162475 140 H 14.893256 4.310973 9.391829 141 H 14.083143 3.964491 10.933490 142 H 15.751371 4.640130 10.945928 143 H 14.962985 3.549598 4.375141 144 H 15.847847 4.590908 3.214694 145 H 14.042524 4.622899 3.288095 146 H 17.242241 11.801973 3.916665 147 H 17.736625 10.594476 2.684517 148 H 17.757320 10.174838 4.442812 149 H 11.136627 7.264936 0.353407 150 H 10.328142 8.716146 1.018699 151 H 9.537226 7.123207 1.179523 152 H 10.778357 1.420133 3.126334 153 H 11.432012 1.034453 4.737235 154 H 12.391174 1.989595 3.599498 155 H 11.983745 1.544487 10.791031 156 H 11.421730 0.962714 9.207991 157 H 10.269882 1.646730 10.359268 158 H 11.212389 8.229712 12.523492 159 H 10.524137 6.857929 13.465844 160 H 9.580609 8.371603 13.263631 ---------------------------------------------------------------------- Energy is -20.696994959 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.648 4.544 Dihedral: 7 39 9 40 -6.440 -5.496 Dihedral: 40 9 31 10 5.562 5.258 Dihedral: 10 31 23 28 -6.432 -5.341 Dihedral: 28 23 12 14 5.664 4.829 Dihedral: 14 12 6 13 -6.147 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 18 -18978.8794050 -0.0100433 0.008630 0.041391 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.514997Ha -20.3325865Ha 1.41E-02 17.8m 1 Ef -18978.510093Ha -20.3276829Ha 1.10E-02 17.8m 2 Ef -18978.517430Ha -20.3350196Ha 2.38E-03 17.9m 3 Ef -18978.516820Ha -20.3344099Ha 1.22E-03 17.9m 4 Ef -18978.516709Ha -20.3342987Ha 7.92E-04 18.0m 5 Ef -18978.516654Ha -20.3342435Ha 3.19E-04 18.0m 6 Ef -18978.516666Ha -20.3342557Ha 8.66E-05 18.0m 7 Ef -18978.516681Ha -20.3342707Ha 4.04E-05 18.1m 8 Ef -18978.516687Ha -20.3342767Ha 2.14E-05 18.1m 9 Ef -18978.516688Ha -20.3342781Ha 1.15E-05 18.2m 10 Ef -18978.516689Ha -20.3342791Ha 6.07E-06 18.2m 11 Ef -18978.516689Ha -20.3342789Ha 2.59E-06 18.3m 12 Ef -18978.516689Ha -20.3342789Ha 1.49E-06 18.3m 13 Ef -18978.516689Ha -20.3342789Ha 8.37E-07 18.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16218Ha -4.413eV Energy of Lowest Unoccupied Molecular Orbital: -0.11436Ha -3.112eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.982918 20.176332 17.837731 -0.001820 -0.003551 0.003667 df S 14.536952 22.609192 21.404350 0.007355 -0.004639 0.000143 df Au 16.181081 20.174536 8.527513 0.002672 0.004354 -0.000446 df S 13.461658 18.951380 5.049584 0.005491 0.000193 -0.001122 df Au 18.006670 24.178626 13.237544 -0.000690 0.001788 0.000591 df Au 21.832702 26.491867 16.190071 0.003722 0.000954 -0.003089 df Au 13.698535 25.212697 10.266385 -0.003522 0.000477 0.002691 df Au 14.755248 15.471539 13.179723 -0.000746 -0.000887 0.000058 df Au 10.763962 17.574178 16.107165 -0.004052 0.000962 -0.004551 df Au 16.102607 11.206289 10.249529 0.001365 -0.004045 0.001430 df Au 23.248962 22.422063 13.284483 0.000430 0.000901 -0.000951 df Au 27.222347 20.383706 15.709553 -0.008603 0.000206 0.001973 df Au 22.014664 26.778153 10.827496 -0.000743 -0.004900 -0.002688 df Au 27.023673 20.236248 10.374869 0.003270 0.002571 0.002680 df Au 13.482381 20.877372 13.131792 -0.001729 0.000886 -0.000735 df S 8.940065 15.783025 19.867878 -0.002568 0.001171 -0.002519 df S 29.287929 19.264983 6.554892 0.001981 0.003393 0.002445 df Au 23.953686 16.988524 13.305865 0.002534 -0.001481 0.000174 df Au 21.175873 20.688084 17.969116 -0.003587 0.003647 -0.000439 df S 24.109845 20.673230 21.484165 -0.004389 -0.002007 0.001822 df Au 21.182094 21.471051 8.475760 0.002478 -0.001156 -0.007923 df S 21.881214 24.074607 4.846498 -0.006235 0.002580 0.006398 df Au 24.002043 12.579699 16.305787 0.004095 -0.004398 0.000058 df S 21.155305 31.147060 9.788619 0.000986 -0.000309 -0.002649 df S 21.127925 28.963645 19.950366 0.002581 0.001837 -0.002517 df Au 19.867310 13.255519 13.172863 0.000845 -0.002654 0.000718 df S 26.602227 11.922277 19.914614 -0.001775 -0.009115 -0.004367 df Au 24.342302 12.281342 10.962477 -0.003477 0.004590 -0.002124 df S 28.492653 10.949644 9.736817 -0.003129 -0.004104 -0.002078 df S 31.366531 18.781567 16.721481 -0.000913 0.003921 0.001594 df Au 16.004251 10.945558 15.639075 0.001829 0.005357 0.003405 df S 12.431571 8.293973 16.616102 0.001448 -0.000478 0.002748 df S 14.087230 9.798258 6.429915 0.002220 -0.003998 0.003288 df S 13.620461 27.765567 6.512201 -0.002657 0.000552 0.003008 df Au 18.964908 15.831536 17.830522 0.004062 -0.001497 0.003439 df S 17.821019 13.230914 21.393091 0.000489 0.006167 0.000271 df Au 19.856663 16.311186 8.620795 -0.004084 -0.000905 -0.000465 df S 21.740079 14.056578 5.089215 -0.002480 0.002892 -0.001262 df Au 13.409147 25.368976 15.622741 0.003136 -0.003842 0.003085 df Au 10.451668 17.491967 10.828409 0.003788 0.000497 -0.002766 df S 7.236624 14.606862 9.527203 -0.001152 0.005586 -0.002290 df S 12.896396 29.762257 16.704416 -0.001477 -0.001521 0.002509 df Au 10.629865 12.000797 18.237469 0.002202 0.000947 -0.002637 df Au 10.628936 12.263983 7.816268 0.002056 0.001177 0.000876 df Au 17.001723 29.440328 18.346711 -0.000474 -0.001992 -0.002577 df Au 17.373314 29.521667 8.141443 0.000931 -0.001811 0.002661 df Au 29.183284 15.168844 18.185406 0.000207 0.001152 -0.004101 df Au 28.856677 15.048168 8.006402 -0.001795 0.001185 0.001372 df Au 20.973085 10.012022 6.916380 0.000346 -0.004084 0.001043 df S 19.833018 6.130633 8.814440 0.000066 -0.002045 -0.004063 df Au 20.891520 6.567180 13.163317 -0.000550 0.004123 0.000001 df Au 20.010448 9.713558 19.532290 0.003696 -0.004495 -0.000656 df S 22.142878 6.345842 17.470087 -0.000322 -0.004079 0.002454 df Au 25.827085 25.195189 6.916233 0.007439 0.003025 0.000852 df S 29.628193 26.103495 9.138510 0.004178 0.002201 0.000253 df Au 28.552632 26.774656 13.417358 -0.002368 -0.002146 0.000236 df Au 26.351308 24.181322 19.694000 0.002834 0.002156 -0.001616 df S 28.028971 27.845945 17.723966 0.001992 0.002845 0.001446 df Au 10.185836 21.510626 6.840963 -0.003658 0.001387 0.002117 df S 7.416792 24.448101 8.776265 -0.003114 0.000692 -0.001045 df Au 7.255936 23.300442 13.080043 0.003964 -0.001056 -0.000776 df Au 10.380517 22.614572 19.509280 -0.005256 0.001025 -0.000915 df S 6.425969 22.306536 17.352582 -0.005324 0.000292 -0.000652 df Au 18.876982 18.896233 13.245182 -0.000489 -0.000666 -0.000003 df C 5.273835 16.020735 7.069872 -0.000617 -0.000691 0.000602 df C 13.286976 6.426267 6.716252 -0.000536 -0.002097 -0.001082 df C 5.478528 15.806025 19.551301 -0.002508 -0.000483 0.000859 df C 13.076625 6.125891 19.233769 -0.001022 -0.000567 0.000499 df C 4.015432 24.477312 18.574602 0.001247 -0.002728 -0.000410 df C 4.167823 24.367856 7.577980 0.002471 0.001748 -0.000263 df C 14.726637 20.400222 2.144992 0.001722 -0.000296 -0.003475 df C 14.763141 20.531841 24.195402 0.002532 -0.000969 0.003349 df C 10.653135 30.220971 19.298921 -0.000032 0.001182 0.000405 df C 22.871180 31.966830 19.759434 0.000415 0.002145 0.001403 df C 23.139840 32.256809 7.176311 -0.000503 0.000888 -0.000177 df C 11.012690 30.053771 6.751946 -0.001206 0.001602 -0.000897 df C 22.216612 21.537346 2.381550 -0.002246 -0.003554 -0.004377 df C 31.194023 28.936464 7.913973 -0.000619 -0.003069 0.000571 df C 31.130870 28.839420 18.903233 -0.002578 0.000359 0.000226 df C 22.377487 21.644611 24.344747 -0.001492 -0.001015 0.002963 df C 32.828618 20.362849 19.440318 0.001480 0.000191 0.000646 df C 27.962411 8.756396 19.709613 0.000048 -0.001418 0.001241 df C 28.288489 8.536305 7.279031 0.000877 -0.000488 0.000024 df C 32.600144 20.283143 6.907302 0.002624 0.000438 -0.001083 df C 19.845746 14.443049 2.188128 -0.000231 0.001133 -0.003258 df C 21.493345 3.394298 7.481814 -0.003390 0.001717 -0.000170 df C 21.336492 3.269866 18.841819 0.002784 0.002515 -0.000046 df C 19.466806 14.523892 24.179286 -0.000580 0.002015 0.003050 df H 4.602256 14.528159 5.802355 0.000160 -0.000757 0.001521 df H 6.338885 17.473835 6.056727 -0.000155 -0.000365 0.003580 df H 3.670920 16.901207 8.049308 0.000502 -0.000145 0.000447 df H 11.867153 6.137214 8.189301 0.001335 0.001280 0.000425 df H 15.029800 5.418994 7.214116 -0.000371 -0.000649 -0.000185 df H 12.614416 5.784986 4.858848 0.002048 -0.000823 -0.001722 df H 4.690566 15.243038 21.388148 0.000078 0.002082 0.001850 df H 4.858331 14.547511 18.033178 0.000999 0.000670 -0.000531 df H 4.932475 17.759625 19.120357 0.000401 0.000043 0.000167 df H 14.628666 4.895434 18.627529 -0.001324 -0.000168 -0.000487 df H 11.377526 4.976609 19.541100 0.000376 -0.001141 -0.001743 df H 13.604041 7.162490 20.940120 -0.000712 0.000797 -0.001624 df H 4.139724 24.524873 20.639691 -0.001176 0.001498 -0.001146 df H 2.177644 23.699778 18.022382 0.000879 0.001480 0.000839 df H 4.153074 26.403259 17.843838 -0.004390 -0.001644 0.001799 df H 3.064191 22.799063 8.336385 -0.000545 0.004240 -0.001049 df H 4.191727 24.258820 5.510594 -0.002425 -0.000527 0.000776 df H 3.280365 26.144603 8.166072 -0.000101 -0.001401 -0.000282 df H 13.580603 19.674125 0.572778 -0.000378 -0.002693 0.000143 df H 16.684933 19.746188 1.935396 0.001887 -0.000171 -0.001090 df H 14.681539 22.467173 2.230459 0.000322 -0.000575 0.000347 df H 16.568482 21.013848 25.108901 0.002409 0.000315 0.001274 df H 14.748475 18.535076 23.651493 0.002293 -0.000182 -0.000209 df H 13.187982 20.980279 25.463084 -0.000177 0.001861 -0.001321 df H 11.270301 29.228791 21.002376 0.000935 0.000473 -0.001473 df H 8.825781 29.482713 18.660057 0.000460 0.001418 -0.000552 df H 10.483800 32.259553 19.638243 -0.001331 0.000051 -0.001453 df H 22.111489 33.184176 18.271817 0.000495 -0.001072 -0.000163 df H 24.837837 31.472403 19.332332 -0.000706 -0.000298 0.000292 df H 22.773446 32.885530 21.620943 0.002211 0.000065 0.001776 df H 22.644551 34.234632 6.796631 0.001478 0.000356 0.001330 df H 22.886978 31.088179 5.491865 -0.000522 0.000137 0.001316 df H 25.107275 32.167245 7.818114 -0.000913 0.001293 0.000170 df H 9.302869 28.966162 7.191429 0.000208 -0.000070 -0.000222 df H 10.806343 30.960753 4.894956 -0.001411 -0.001222 -0.001532 df H 11.369160 31.443110 8.241125 0.000091 -0.000966 0.000288 df H 24.069465 21.708217 1.475805 0.000544 -0.000383 0.002108 df H 20.667005 21.849408 1.018826 -0.004655 -0.001421 -0.002535 df H 22.031765 19.645694 3.222302 -0.001483 -0.004811 -0.000951 df H 31.029671 28.940500 5.851765 0.000368 0.001485 0.001403 df H 33.191563 28.790909 8.436917 -0.001686 0.000632 -0.000799 df H 30.446376 30.711080 8.658623 0.004330 -0.000510 -0.001925 df H 31.361629 30.808887 18.305698 -0.000172 -0.001592 0.000163 df H 32.699796 27.735653 18.139951 -0.000013 0.004073 0.000998 df H 31.157101 28.742694 20.971137 0.002330 0.000522 -0.000757 df H 20.751470 20.370039 24.553310 -0.001960 -0.000516 0.001111 df H 21.723501 23.604920 24.232441 -0.000267 -0.000528 0.000055 df H 23.688341 21.368819 25.930553 0.001556 -0.002322 -0.000610 df H 33.167289 22.341214 18.918305 0.001757 -0.000418 0.000676 df H 34.651277 19.443936 19.803519 0.000831 0.001365 -0.001345 df H 31.594973 20.269869 21.094639 -0.000149 -0.000703 -0.001967 df H 28.142229 8.172417 17.738577 -0.003552 0.001363 0.001179 df H 26.612834 7.502447 20.662822 -0.001295 0.000006 -0.000133 df H 29.784681 8.762581 20.694690 -0.000693 0.000916 0.000967 df H 28.275918 6.714902 8.271390 -0.000031 0.000695 0.000548 df H 29.959776 8.667765 6.060646 0.000847 0.000525 0.001320 df H 26.532019 8.749844 6.212331 0.000138 -0.000054 0.003717 df H 32.569662 22.298726 7.395473 0.000457 -0.000070 -0.000123 df H 33.530595 20.022768 5.069252 -0.000126 0.002316 -0.001665 df H 33.545582 19.217597 8.404633 -0.001247 0.000703 0.000465 df H 21.034047 13.729994 0.642039 0.002733 0.000588 0.000411 df H 19.516993 16.473383 1.919965 -0.000291 0.001412 -0.000750 df H 18.027549 13.455117 2.262344 -0.000164 0.000878 -0.001289 df H 20.375976 2.667841 5.892522 0.001745 -0.001950 -0.000040 df H 21.599599 1.954322 8.956752 0.000940 0.002507 -0.001734 df H 23.405714 3.798917 6.820909 -0.002535 -0.004553 -0.000759 df H 22.645454 2.900827 20.407059 -0.001256 -0.002057 -0.000031 df H 21.589044 1.821063 17.393105 -0.001729 0.001213 0.002390 df H 19.405895 3.153260 19.554931 0.004062 -0.002915 0.000369 df H 21.186222 15.538532 23.638153 -0.001435 0.001602 -0.000295 df H 19.890365 12.956062 25.465706 -0.001135 -0.000934 -0.000775 df H 18.113838 15.823321 25.075942 -0.001842 0.001364 0.000959 df binding energy -20.7016874Ha -563.32181eV -12990.764kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -25.5441258Ha Electrostatic = -7.3852945Ha Exchange-correlation = 7.2892190Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3674084Ha ===================== Total DFT-D energy = -18978.8840974Ha Total Energy Binding E Time Iter Ef -18978.884097Ha -20.7016874Ha 18.6m 15 Df binding energy extrapolated to T=0K -20.7016874 Ha -563.32181 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 19 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.457796 10.676855 9.439321 2 S 7.692624 11.964269 11.326694 3 Au 8.562660 10.675905 4.512566 4 S 7.123603 10.028638 2.672125 5 Au 9.528719 12.794778 7.005007 6 Au 11.553368 14.018892 8.567417 7 Au 7.248953 13.341985 5.432737 8 Au 7.808141 8.187186 6.974409 9 Au 5.696043 9.299854 8.523545 10 Au 8.521133 5.930113 5.423817 11 Au 12.302821 11.865245 7.029846 12 Au 14.405446 10.786593 8.313138 13 Au 11.649658 14.170388 5.729664 14 Au 14.300312 10.708561 5.490144 15 Au 7.134569 11.047829 6.949045 16 S 4.730878 8.352017 10.513628 17 S 15.498505 10.194590 3.468700 18 Au 12.675745 8.989940 7.041161 19 Au 11.205789 10.947663 9.508847 20 S 12.758381 10.939802 11.368930 21 Au 11.209081 11.361991 4.485179 22 S 11.579040 12.739733 2.564657 23 Au 12.701334 6.656890 8.628651 24 S 11.194905 16.482314 5.179914 25 S 11.180416 15.326901 10.557279 26 Au 10.513327 7.014518 6.970779 27 S 14.077292 6.308997 10.538360 28 Au 12.881391 6.499006 5.801093 29 S 15.077662 5.794302 5.152502 30 S 16.598453 9.938777 8.848627 31 Au 8.469085 5.792140 8.275842 32 S 6.578504 4.388981 8.792863 33 S 7.454641 5.185015 3.402564 34 S 7.207637 14.692905 3.446108 35 Au 10.035797 8.377688 9.435506 36 S 9.430477 7.001498 11.320736 37 Au 10.507694 8.631508 4.561928 38 S 11.504355 7.438421 2.693097 39 Au 7.095815 13.424684 8.267199 40 Au 5.530785 9.256350 5.730147 41 S 3.829456 7.729618 5.041579 42 S 6.824479 15.749508 8.839596 43 Au 5.625082 6.350548 9.650853 44 Au 5.624591 6.489820 4.136191 45 Au 8.996924 15.579151 9.708662 46 Au 9.193562 15.622193 4.308266 47 Au 15.443129 8.027007 9.623302 48 Au 15.270296 7.963147 4.236806 49 Au 11.098478 5.298134 3.659991 50 S 10.495181 3.244191 4.664401 51 Au 11.055316 3.475202 6.965727 52 Au 10.589073 5.140194 10.336043 53 S 11.717507 3.358075 9.244772 54 Au 13.667105 13.332720 3.659913 55 S 15.678564 13.813375 4.835891 56 Au 15.109402 14.168538 7.100160 57 Au 13.944512 12.796205 10.421616 58 S 14.832293 14.735439 9.379119 59 Au 5.390112 11.382933 3.620082 60 S 3.924797 12.937378 4.644199 61 Au 3.839676 12.330063 6.921661 62 Au 5.493133 11.967116 10.323867 63 S 3.400477 11.804110 9.182591 64 Au 9.989269 9.999456 7.009048 65 C 2.790793 8.477808 3.741215 66 C 7.031165 3.400634 3.554088 67 C 2.899112 8.364188 10.346103 68 C 6.919852 3.241682 10.178072 69 C 2.124875 12.952836 9.829256 70 C 2.205517 12.894914 4.010094 71 C 7.793001 10.795332 1.135081 72 C 7.812318 10.864982 12.803655 73 C 5.637396 15.992249 10.212549 74 C 12.102907 16.916118 10.456242 75 C 12.245076 17.069568 3.797540 76 C 5.827665 15.903771 3.572976 77 C 11.756525 11.397073 1.260262 78 C 16.507166 15.312517 4.187894 79 C 16.473747 15.261164 10.003160 80 C 11.841656 11.453835 12.882685 81 C 17.372157 10.775556 10.287373 82 C 14.797071 4.633685 10.429878 83 C 14.969624 4.517218 3.851898 84 C 17.251253 10.733377 3.655187 85 C 10.501917 7.642933 1.157908 86 C 11.373788 1.796185 3.959205 87 C 11.290785 1.730339 9.970661 88 C 10.301390 7.685712 12.795127 89 H 2.435409 7.687971 3.070474 90 H 3.354394 9.246756 3.205082 91 H 1.942567 8.943734 4.259511 92 H 6.279827 3.247674 4.333591 93 H 7.953427 2.867608 3.817546 94 H 6.675262 3.061283 2.571192 95 H 2.482140 8.066268 11.318120 96 H 2.570918 7.698211 9.542747 97 H 2.610153 9.397989 10.118057 98 H 7.741156 2.590552 9.857264 99 H 6.020728 2.633508 10.340705 100 H 7.198949 3.790226 11.081034 101 H 2.190648 12.978004 10.922054 102 H 1.152360 12.541382 9.537034 103 H 2.197712 13.972003 9.442552 104 H 1.621500 12.064745 4.411425 105 H 2.218166 12.837215 2.916081 106 H 1.735895 13.835128 4.321299 107 H 7.186546 10.411099 0.303101 108 H 8.829286 10.449233 1.024167 109 H 7.769136 11.889116 1.180308 110 H 8.767663 11.120049 13.287058 111 H 7.804557 9.808340 12.515831 112 H 6.978780 11.102286 13.474484 113 H 5.963987 15.467210 11.113979 114 H 4.670402 15.601580 9.874477 115 H 5.547788 17.071021 10.392111 116 H 11.700896 17.560310 9.669029 117 H 13.143617 16.654478 10.230229 118 H 12.051189 17.402273 11.441311 119 H 11.982980 18.116187 3.596622 120 H 12.111267 16.451156 2.906170 121 H 13.286198 17.022173 4.137168 122 H 4.922866 15.328233 3.805540 123 H 5.718470 16.383725 2.590299 124 H 6.016301 16.638977 4.361015 125 H 12.737012 11.487494 0.780962 126 H 10.936508 11.562209 0.539139 127 H 11.658708 10.396053 1.705169 128 H 16.420195 15.314653 3.096620 129 H 17.564219 15.235493 4.464624 130 H 16.111528 16.251604 4.581946 131 H 16.595859 16.303361 9.686958 132 H 17.303987 14.677076 9.599249 133 H 16.487628 15.209979 11.097448 134 H 10.981205 10.779361 12.993052 135 H 11.495582 12.491186 12.823256 136 H 12.535330 11.307892 13.721858 137 H 17.551374 11.822461 10.011136 138 H 18.336666 10.289288 10.479571 139 H 16.719339 10.726353 11.162802 140 H 14.892226 4.324657 9.386851 141 H 14.082905 3.970124 10.934295 142 H 15.761375 4.636958 10.951158 143 H 14.962971 3.553373 4.377031 144 H 15.854031 4.586784 3.207156 145 H 14.040140 4.630218 3.287424 146 H 17.235123 11.799978 3.913516 147 H 17.743627 10.595592 2.682533 148 H 17.751558 10.169514 4.447540 149 H 11.130738 7.265600 0.339752 150 H 10.327948 8.717339 1.016002 151 H 9.539768 7.120141 1.197181 152 H 10.782502 1.411761 3.118188 153 H 11.430015 1.034183 4.739709 154 H 12.385770 2.010300 3.609469 155 H 11.983458 1.535052 10.798951 156 H 11.424430 0.963665 9.204035 157 H 10.269157 1.668634 10.348024 158 H 11.211266 8.222637 12.508772 159 H 10.525528 6.856053 13.475871 160 H 9.585430 8.373341 13.269617 ---------------------------------------------------------------------- Energy is -20.701687368 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.834 4.544 Dihedral: 7 39 9 40 -6.388 -5.496 Dihedral: 40 9 31 10 5.747 5.258 Dihedral: 10 31 23 28 -6.363 -5.341 Dihedral: 28 23 12 14 5.953 4.829 Dihedral: 14 12 6 13 -6.130 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 19 -18978.8840974 -0.0046924 0.009115 0.037223 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.519365Ha -20.3369549Ha 1.40E-02 18.7m 1 Ef -18978.514111Ha -20.3317008Ha 1.10E-02 18.7m 2 Ef -18978.521371Ha -20.3389609Ha 2.36E-03 18.8m 3 Ef -18978.520821Ha -20.3384114Ha 1.27E-03 18.8m 4 Ef -18978.520702Ha -20.3382916Ha 8.18E-04 18.9m 5 Ef -18978.520646Ha -20.3382364Ha 3.60E-04 18.9m 6 Ef -18978.520655Ha -20.3382454Ha 8.70E-05 19.0m 7 Ef -18978.520671Ha -20.3382608Ha 4.00E-05 19.0m 8 Ef -18978.520677Ha -20.3382667Ha 2.07E-05 19.0m 9 Ef -18978.520678Ha -20.3382682Ha 1.18E-05 19.1m 10 Ef -18978.520679Ha -20.3382691Ha 5.90E-06 19.1m 11 Ef -18978.520679Ha -20.3382691Ha 2.50E-06 19.2m 12 Ef -18978.520679Ha -20.3382690Ha 1.47E-06 19.2m 13 Ef -18978.520679Ha -20.3382691Ha 8.41E-07 19.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16300Ha -4.436eV Energy of Lowest Unoccupied Molecular Orbital: -0.11428Ha -3.110eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.987737 20.198224 17.829757 -0.002151 -0.003892 0.002790 df S 14.525546 22.624123 21.411333 0.006635 -0.004282 0.000170 df Au 16.163898 20.160486 8.522687 0.001789 0.004749 -0.000229 df S 13.436288 18.948836 5.042771 0.004275 0.000877 -0.000759 df Au 18.007401 24.177533 13.235168 -0.000619 0.002011 0.000604 df Au 21.822426 26.497564 16.203893 0.003544 0.001557 -0.002765 df Au 13.702692 25.221023 10.250959 -0.003632 0.001216 0.002379 df Au 14.753965 15.470092 13.181079 -0.001039 -0.001228 0.000139 df Au 10.766835 17.567151 16.128385 -0.004542 0.000447 -0.004107 df Au 16.091457 11.204373 10.236541 0.000918 -0.004385 0.001388 df Au 23.254416 22.424738 13.294809 -0.000007 0.000724 -0.001151 df Au 27.238345 20.365543 15.679889 -0.008959 -0.000320 0.000920 df Au 21.997238 26.787607 10.854422 -0.001404 -0.005209 -0.001696 df Au 27.032198 20.225205 10.361072 0.003998 0.002277 0.002358 df Au 13.484013 20.877191 13.132222 -0.001426 0.000520 -0.000711 df S 8.940634 15.786822 19.886260 -0.002495 0.002716 -0.002199 df S 29.285997 19.262966 6.539247 0.001465 0.004595 0.002209 df Au 23.948752 16.990140 13.306462 0.002489 -0.001969 0.000100 df Au 21.192058 20.674402 17.977130 -0.003230 0.003969 -0.000588 df S 24.133372 20.679672 21.490373 -0.003662 -0.001180 0.001266 df Au 21.171642 21.483416 8.507413 0.003126 -0.001741 -0.006319 df S 21.875237 24.071224 4.843608 -0.006635 0.001681 0.005056 df Au 24.001800 12.585501 16.315919 0.004280 -0.004313 -0.000120 df S 21.161638 31.159622 9.797145 0.002320 0.000081 -0.001383 df S 21.132500 28.958397 19.963220 0.003805 0.000921 -0.002419 df Au 19.865221 13.260299 13.169444 0.001318 -0.002341 0.000874 df S 26.594182 11.925030 19.929034 -0.003547 -0.008464 -0.004121 df Au 24.351612 12.292668 10.989453 -0.004143 0.005630 -0.000690 df S 28.497497 10.939646 9.747056 -0.003265 -0.004807 -0.000377 df S 31.381339 18.774032 16.717402 -0.000395 0.004711 0.000765 df Au 15.987421 10.947552 15.609499 0.001827 0.006150 0.002384 df S 12.426714 8.279903 16.607244 0.002028 -0.001709 0.001374 df S 14.085018 9.801338 6.412325 0.003420 -0.004110 0.002729 df S 13.617787 27.762445 6.493848 -0.003727 -0.000506 0.002526 df Au 18.940447 15.832235 17.821347 0.004169 -0.001381 0.002615 df S 17.815392 13.223167 21.399143 0.000888 0.005603 0.000444 df Au 19.881107 16.319824 8.616172 -0.003936 -0.000789 -0.000136 df S 21.755355 14.043911 5.082170 -0.002446 0.001880 -0.001258 df Au 13.419249 25.386486 15.593303 0.003773 -0.003853 0.002177 df Au 10.454186 17.473306 10.859568 0.004840 0.000430 -0.001542 df S 7.222214 14.605019 9.538011 -0.001767 0.005910 -0.000358 df S 12.887855 29.774245 16.696164 -0.002834 -0.001447 0.001180 df Au 10.623980 11.990897 18.249543 0.001801 0.000741 -0.002168 df Au 10.613497 12.264906 7.807406 0.001407 0.001292 0.000359 df Au 16.997346 29.448731 18.358499 -0.000431 -0.001589 -0.002069 df Au 17.375465 29.532331 8.129856 0.000813 -0.001366 0.002219 df Au 29.188143 15.165131 18.200576 0.000471 0.000634 -0.003672 df Au 28.862103 15.033893 7.995432 -0.001577 0.000419 0.000904 df Au 20.979825 10.013740 6.933948 0.000374 -0.003835 0.001336 df S 19.846486 6.128363 8.829889 0.001869 -0.001724 -0.002357 df Au 20.895459 6.548424 13.163887 -0.000714 0.004140 -0.000392 df Au 19.997201 9.720796 19.518275 0.003407 -0.003770 -0.000738 df S 22.130193 6.345547 17.462148 -0.001782 -0.003931 0.001144 df Au 25.815506 25.198846 6.928361 0.007541 0.002954 0.001234 df S 29.620574 26.112833 9.142228 0.003220 0.003580 0.001510 df Au 28.556689 26.780322 13.413124 -0.002661 -0.002244 0.000199 df Au 26.360274 24.181443 19.681635 0.002773 0.002406 -0.001866 df S 28.038411 27.838210 17.712381 0.003003 0.001154 0.000083 df Au 10.178227 21.505553 6.853959 -0.003466 0.001296 0.002389 df S 7.411057 24.437590 8.787147 -0.003441 -0.000940 0.000141 df Au 7.244487 23.305166 13.084610 0.004096 -0.001136 -0.000503 df Au 10.386407 22.622724 19.494026 -0.005124 0.000864 -0.001356 df S 6.432146 22.316879 17.348102 -0.004202 0.001748 -0.001878 df Au 18.877376 18.897098 13.245333 -0.000400 -0.000825 0.000139 df C 5.274051 16.018113 7.057843 -0.000180 -0.000772 -0.000682 df C 13.281844 6.428562 6.717967 -0.000600 -0.001901 0.000067 df C 5.479213 15.801825 19.549453 -0.002100 -0.000388 -0.000330 df C 13.078868 6.125780 19.239907 -0.000323 -0.000281 0.001040 df C 4.010035 24.477926 18.580539 0.000173 -0.001551 0.000279 df C 4.163011 24.369346 7.572701 0.001486 0.001413 -0.000851 df C 14.722860 20.401732 2.145120 0.002321 0.000295 -0.002468 df C 14.750856 20.533451 24.195872 0.001548 -0.001637 0.002390 df C 10.652127 30.218865 19.304420 -0.000086 0.000325 0.000834 df C 22.867917 31.967448 19.756232 0.000454 0.001950 0.000402 df C 23.141500 32.255984 7.170598 -0.000152 0.000240 -0.000679 df C 11.015685 30.056823 6.753458 -0.001096 0.001411 0.000147 df C 22.225630 21.549794 2.381925 -0.001956 -0.002183 -0.002603 df C 31.200524 28.939083 7.908341 0.000013 -0.002155 -0.000079 df C 31.133984 28.844157 18.908800 -0.001664 0.000709 0.000750 df C 22.381418 21.647522 24.346491 -0.002068 -0.000291 0.002242 df C 32.826208 20.361637 19.445047 0.000502 0.000287 0.000813 df C 27.974964 8.758991 19.708849 0.001240 -0.001596 0.000229 df C 28.290693 8.538299 7.268722 0.000867 0.000132 -0.000899 df C 32.599928 20.278125 6.908993 0.002388 0.000462 0.000202 df C 19.846240 14.440662 2.188053 -0.001228 0.001318 -0.002488 df C 21.494305 3.386078 7.480019 -0.002483 0.000438 -0.000724 df C 21.338326 3.261346 18.844241 0.002134 0.000812 0.000562 df C 19.472284 14.515408 24.180632 0.000525 0.001540 0.002371 df H 4.593381 14.523811 5.788975 -0.000734 -0.001943 0.000364 df H 6.349365 17.473024 6.050369 0.000671 0.000633 0.002953 df H 3.676285 16.897415 8.053084 0.000066 -0.000226 0.001924 df H 11.861810 6.144912 8.196003 0.000371 0.001209 0.001138 df H 15.033813 5.430626 7.210527 0.000429 -0.000591 -0.000405 df H 12.608532 5.780026 4.858300 0.001749 -0.001176 -0.003111 df H 4.682902 15.238053 21.387551 -0.000440 0.001795 0.003189 df H 4.864586 14.541071 18.026944 0.000648 -0.000195 -0.001191 df H 4.940221 17.759808 19.124354 0.000727 0.000532 0.000461 df H 14.629438 4.898189 18.620819 -0.001111 -0.000137 -0.001436 df H 11.376097 4.974871 19.549654 -0.000919 -0.001817 -0.001654 df H 13.606702 7.169828 20.945367 -0.000639 0.001384 -0.000512 df H 4.138846 24.521585 20.648431 -0.001032 0.001067 0.000085 df H 2.167395 23.702381 18.022704 -0.000860 0.000454 0.000558 df H 4.190298 26.391585 17.830199 -0.002477 -0.002272 0.000679 df H 3.095732 22.783183 8.346239 0.001016 0.003253 0.000046 df H 4.194790 24.261844 5.501785 -0.002195 -0.000231 -0.000663 df H 3.271128 26.149096 8.163684 -0.000670 0.000640 0.000012 df H 13.584822 19.683119 0.556753 -0.000894 -0.003409 -0.001494 df H 16.682302 19.743157 1.935232 0.002612 -0.000606 -0.001727 df H 14.676332 22.468603 2.249115 0.000063 -0.000294 0.000952 df H 16.561875 21.009032 25.112337 0.003486 0.000667 0.002278 df H 14.738000 18.541866 23.632087 0.002489 -0.000210 -0.000776 df H 13.184563 20.975976 25.482193 -0.000585 0.002212 0.000035 df H 11.276660 29.222408 21.006514 0.001436 0.000064 -0.000371 df H 8.827555 29.479907 18.653867 0.000282 0.001178 -0.001488 df H 10.482953 32.261653 19.646362 -0.001268 0.001638 -0.001331 df H 22.101465 33.180499 18.264217 -0.000169 -0.000336 -0.000914 df H 24.835113 31.465846 19.335849 -0.000496 -0.000838 0.000642 df H 22.771430 32.889692 21.620335 0.002248 0.000425 0.003002 df H 22.644493 34.237455 6.788561 0.000940 0.001794 0.001165 df H 22.881559 31.080207 5.488379 -0.000930 -0.000443 0.000273 df H 25.106027 32.164464 7.825030 -0.000705 0.001166 0.001174 df H 9.309146 28.960202 7.187786 0.000222 -0.000672 -0.000478 df H 10.805226 30.967766 4.894432 -0.001502 -0.000884 -0.002829 df H 11.378569 31.442832 8.248241 0.000431 -0.000117 0.001030 df H 24.071364 21.697740 1.455895 0.000073 -0.001447 0.001008 df H 20.681588 21.851675 1.005928 -0.004614 -0.001082 -0.003848 df H 22.051221 19.663792 3.233994 -0.000741 -0.003984 -0.000547 df H 31.030853 28.936895 5.843379 0.000276 0.000989 0.000122 df H 33.202374 28.798126 8.436339 0.000311 0.000257 -0.000523 df H 30.416419 30.689198 8.672949 0.002761 -0.001352 -0.000686 df H 31.371143 30.817616 18.309565 -0.000218 0.000410 -0.000073 df H 32.673413 27.710310 18.130759 -0.001330 0.002562 0.000040 df H 31.154934 28.744405 20.980203 0.002168 0.000684 0.000665 df H 20.755686 20.367583 24.554035 -0.002559 -0.001274 0.001735 df H 21.729146 23.606714 24.212094 0.000090 -0.000446 -0.000576 df H 23.678179 21.377004 25.950962 0.001999 -0.002767 0.001091 df H 33.161767 22.339686 18.908611 0.001789 0.000416 -0.000305 df H 34.654826 19.443237 19.811333 0.002464 0.000364 -0.001238 df H 31.585491 20.267136 21.098903 -0.001001 -0.000938 -0.000742 df H 28.146395 8.188894 17.729547 -0.003605 0.001328 -0.000201 df H 26.613548 7.512534 20.664189 -0.002660 -0.000050 0.000931 df H 29.799989 8.756956 20.700660 0.001065 0.000518 0.002135 df H 28.276000 6.720779 8.274717 0.000192 0.000270 0.001951 df H 29.967343 8.661458 6.047970 0.002370 0.000227 0.000098 df H 26.528142 8.759879 6.205342 -0.001168 0.000215 0.002970 df H 32.558985 22.296217 7.391225 0.000008 0.000414 -0.000409 df H 33.538433 20.020259 5.069218 0.000505 0.002239 -0.003101 df H 33.539963 19.209004 8.410671 -0.000850 -0.000034 0.001081 df H 21.022531 13.729902 0.624466 0.003668 0.000423 -0.001273 df H 19.517411 16.473095 1.917571 -0.000267 0.002132 -0.001343 df H 18.031359 13.449285 2.289102 -0.000050 0.000627 -0.000499 df H 20.378240 2.660780 5.882133 0.000547 -0.002898 -0.001593 df H 21.595072 1.950106 8.963349 0.000276 0.002103 -0.000372 df H 23.401823 3.835648 6.836301 -0.002664 -0.002413 -0.000404 df H 22.647371 2.892672 20.417358 0.000399 -0.002551 0.001593 df H 21.595725 1.820890 17.383327 -0.000959 0.000818 0.000868 df H 19.398528 3.189206 19.538486 0.003376 -0.000869 -0.000023 df H 21.186946 15.526323 23.617943 -0.001665 0.001685 -0.001025 df H 19.893913 12.954549 25.480981 -0.001307 -0.001424 0.000425 df H 18.122515 15.822450 25.080616 -0.002679 0.001963 0.001787 df binding energy -20.7058683Ha -563.43558eV -12993.388kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -25.5852679Ha Electrostatic = -7.3288344Ha Exchange-correlation = 7.2699108Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3675992Ha ===================== Total DFT-D energy = -18978.8882784Ha Total Energy Binding E Time Iter Ef -18978.888278Ha -20.7058683Ha 19.5m 15 Df binding energy extrapolated to T=0K -20.7058683 Ha -563.43558 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 20 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.460346 10.688440 9.435101 2 S 7.686588 11.972170 11.330389 3 Au 8.553566 10.668470 4.510012 4 S 7.110177 10.027292 2.668519 5 Au 9.529106 12.794200 7.003749 6 Au 11.547931 14.021907 8.574731 7 Au 7.251152 13.346391 5.424574 8 Au 7.807462 8.186420 6.975127 9 Au 5.697564 9.296136 8.534774 10 Au 8.515232 5.929099 5.416944 11 Au 12.305707 11.866660 7.035310 12 Au 14.413911 10.776981 8.297440 13 Au 11.640437 14.175391 5.743913 14 Au 14.304823 10.702718 5.482843 15 Au 7.135432 11.047734 6.949272 16 S 4.731180 8.354026 10.523356 17 S 15.497482 10.193523 3.460421 18 Au 12.673134 8.990795 7.041476 19 Au 11.214354 10.940422 9.513087 20 S 12.770830 10.943211 11.372216 21 Au 11.203550 11.368534 4.501929 22 S 11.575877 12.737943 2.563127 23 Au 12.701206 6.659960 8.634012 24 S 11.198257 16.488962 5.184426 25 S 11.182837 15.324124 10.564081 26 Au 10.512222 7.017048 6.968970 27 S 14.073035 6.310454 10.545991 28 Au 12.886318 6.505000 5.815368 29 S 15.080226 5.789011 5.157920 30 S 16.606289 9.934790 8.846468 31 Au 8.460179 5.793195 8.260191 32 S 6.575934 4.381536 8.788175 33 S 7.453471 5.186645 3.393256 34 S 7.206223 14.691253 3.436397 35 Au 10.022853 8.378058 9.430651 36 S 9.427499 6.997399 11.323939 37 Au 10.520629 8.636079 4.559482 38 S 11.512438 7.431718 2.689369 39 Au 7.101161 13.433950 8.251621 40 Au 5.532117 9.246475 5.746636 41 S 3.821831 7.728643 5.047298 42 S 6.819959 15.755852 8.835229 43 Au 5.621968 6.345309 9.657242 44 Au 5.616421 6.490309 4.131501 45 Au 8.994608 15.583598 9.714899 46 Au 9.194700 15.627836 4.302135 47 Au 15.445700 8.025042 9.631330 48 Au 15.273167 7.955593 4.231000 49 Au 11.102045 5.299043 3.669287 50 S 10.502308 3.242990 4.672576 51 Au 11.057401 3.465277 6.966029 52 Au 10.582063 5.144024 10.328626 53 S 11.710794 3.357919 9.240571 54 Au 13.660977 13.334655 3.666331 55 S 15.674533 13.818316 4.837859 56 Au 15.111549 14.171536 7.097920 57 Au 13.949256 12.796269 10.415073 58 S 14.837288 14.731346 9.372988 59 Au 5.386086 11.380249 3.626959 60 S 3.921762 12.931816 4.649958 61 Au 3.833617 12.332563 6.924078 62 Au 5.496250 11.971430 10.315794 63 S 3.403745 11.809584 9.180220 64 Au 9.989477 9.999913 7.009129 65 C 2.790908 8.476420 3.734850 66 C 7.028449 3.401848 3.554995 67 C 2.899475 8.361966 10.345125 68 C 6.921039 3.241623 10.181321 69 C 2.122019 12.953161 9.832398 70 C 2.202971 12.895702 4.007301 71 C 7.791002 10.796131 1.135149 72 C 7.805817 10.865834 12.803904 73 C 5.636863 15.991135 10.215459 74 C 12.101181 16.916445 10.454548 75 C 12.245955 17.069132 3.794517 76 C 5.829250 15.905386 3.573776 77 C 11.761297 11.403660 1.260460 78 C 16.510606 15.313903 4.184914 79 C 16.475395 15.263671 10.006106 80 C 11.843736 11.455376 12.883608 81 C 17.370881 10.774914 10.289876 82 C 14.803714 4.635059 10.429474 83 C 14.970790 4.518273 3.846442 84 C 17.251139 10.730722 3.656082 85 C 10.502178 7.641669 1.157868 86 C 11.374296 1.791836 3.958256 87 C 11.291756 1.725830 9.971943 88 C 10.304289 7.681223 12.795839 89 H 2.430712 7.685670 3.063394 90 H 3.359939 9.246326 3.201717 91 H 1.945406 8.941727 4.261509 92 H 6.276999 3.251748 4.337138 93 H 7.955551 2.873764 3.815646 94 H 6.672148 3.058658 2.570902 95 H 2.478085 8.063630 11.317805 96 H 2.574228 7.694804 9.539448 97 H 2.614252 9.398086 10.120172 98 H 7.741565 2.592010 9.853713 99 H 6.019971 2.632588 10.345232 100 H 7.200357 3.794110 11.083811 101 H 2.190183 12.976264 10.926679 102 H 1.146936 12.542760 9.537204 103 H 2.217410 13.965826 9.435335 104 H 1.638191 12.056341 4.416640 105 H 2.219787 12.838815 2.911419 106 H 1.731006 13.837506 4.320036 107 H 7.188778 10.415858 0.294621 108 H 8.827894 10.447629 1.024081 109 H 7.766380 11.889873 1.190181 110 H 8.764167 11.117501 13.288876 111 H 7.799013 9.811933 12.505562 112 H 6.976970 11.100009 13.484596 113 H 5.967351 15.463832 11.116169 114 H 4.671341 15.600095 9.871202 115 H 5.547340 17.072132 10.396407 116 H 11.695591 17.558364 9.665007 117 H 13.142176 16.651008 10.232091 118 H 12.050122 17.404476 11.440988 119 H 11.982950 18.117681 3.592352 120 H 12.108400 16.446937 2.904325 121 H 13.285537 17.020702 4.140828 122 H 4.926188 15.325079 3.803613 123 H 5.717879 16.387436 2.590022 124 H 6.021279 16.638830 4.364781 125 H 12.738017 11.481949 0.770427 126 H 10.944225 11.563408 0.532314 127 H 11.669003 10.405630 1.711356 128 H 16.420820 15.312745 3.092183 129 H 17.569940 15.239312 4.464318 130 H 16.095676 16.240024 4.589527 131 H 16.600894 16.307980 9.689005 132 H 17.290026 14.663664 9.594385 133 H 16.486481 15.210884 11.102245 134 H 10.983436 10.778061 12.993436 135 H 11.498569 12.492135 12.812488 136 H 12.529953 11.312223 13.732658 137 H 17.548451 11.821653 10.006006 138 H 18.338544 10.288918 10.483706 139 H 16.714322 10.724906 11.165058 140 H 14.894431 4.333376 9.382072 141 H 14.083283 3.975462 10.935018 142 H 15.769475 4.633982 10.954317 143 H 14.963015 3.556483 4.378791 144 H 15.858035 4.583446 3.200448 145 H 14.038088 4.635528 3.283726 146 H 17.229473 11.798650 3.911268 147 H 17.747774 10.594265 2.682514 148 H 17.748584 10.164967 4.450735 149 H 11.124644 7.265551 0.330453 150 H 10.328169 8.717187 1.014735 151 H 9.541784 7.117055 1.211341 152 H 10.783700 1.408024 3.112691 153 H 11.427620 1.031952 4.743200 154 H 12.383712 2.029737 3.617615 155 H 11.984473 1.530736 10.804401 156 H 11.427965 0.963573 9.198860 157 H 10.265259 1.687655 10.339322 158 H 11.211649 8.216176 12.498077 159 H 10.527405 6.855252 13.483954 160 H 9.590022 8.372880 13.272090 ---------------------------------------------------------------------- Energy is -20.705868336 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.986 4.544 Dihedral: 7 39 9 40 -6.338 -5.496 Dihedral: 40 9 31 10 5.866 5.258 Dihedral: 10 31 23 28 -6.293 -5.341 Dihedral: 28 23 12 14 6.147 4.829 Dihedral: 14 12 6 13 -6.126 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 20 -18978.8882784 -0.0041810 0.008464 0.047192 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.523447Ha -20.3410369Ha 1.40E-02 19.6m 1 Ef -18978.519171Ha -20.3367609Ha 1.10E-02 19.6m 2 Ef -18978.526380Ha -20.3439696Ha 2.42E-03 19.7m 3 Ef -18978.525868Ha -20.3434577Ha 1.34E-03 19.7m 4 Ef -18978.525705Ha -20.3432947Ha 7.12E-04 19.8m 5 Ef -18978.525665Ha -20.3432550Ha 3.02E-04 19.8m 6 Ef -18978.525675Ha -20.3432651Ha 8.94E-05 19.9m 7 Ef -18978.525690Ha -20.3432804Ha 4.07E-05 19.9m 8 Ef -18978.525696Ha -20.3432864Ha 2.07E-05 20.0m 9 Ef -18978.525698Ha -20.3432879Ha 1.22E-05 20.0m 10 Ef -18978.525699Ha -20.3432887Ha 5.92E-06 20.0m 11 Ef -18978.525699Ha -20.3432887Ha 2.47E-06 20.1m 12 Ef -18978.525699Ha -20.3432887Ha 1.39E-06 20.1m 13 Ef -18978.525699Ha -20.3432888Ha 7.93E-07 20.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16381Ha -4.457eV Energy of Lowest Unoccupied Molecular Orbital: -0.11430Ha -3.110eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.997620 20.228203 17.815080 -0.002386 -0.004682 0.001220 df S 14.497943 22.646500 21.417093 0.003851 -0.003415 -0.000118 df Au 16.142371 20.135163 8.518175 0.000677 0.005132 -0.000085 df S 13.401214 18.947208 5.039407 0.002052 0.002257 0.000340 df Au 18.009565 24.172667 13.231482 -0.000401 0.001922 0.000577 df Au 21.809267 26.507314 16.224306 0.003323 0.002795 -0.001740 df Au 13.707862 25.231637 10.229890 -0.003889 0.002355 0.001646 df Au 14.754368 15.470877 13.182162 -0.001190 -0.001490 0.000136 df Au 10.769344 17.558729 16.159194 -0.005480 -0.000287 -0.002784 df Au 16.076410 11.201857 10.220410 0.000392 -0.004936 0.001279 df Au 23.259636 22.425868 13.307141 -0.000914 0.000025 -0.001723 df Au 27.259776 20.346865 15.648507 -0.008964 -0.000780 0.000265 df Au 21.977769 26.801219 10.885146 -0.002141 -0.005107 -0.000948 df Au 27.046370 20.210075 10.341709 0.005250 0.001858 0.001345 df Au 13.488966 20.875601 13.134583 -0.000731 -0.000077 -0.000498 df S 8.946384 15.785493 19.907746 -0.001644 0.003760 -0.002227 df S 29.280917 19.251080 6.520589 0.000416 0.004770 0.002195 df Au 23.938682 16.995671 13.306653 0.002002 -0.002264 -0.000021 df Au 21.215615 20.651678 17.986746 -0.002634 0.004270 -0.000561 df S 24.164039 20.691523 21.491635 -0.002438 0.000610 -0.000156 df Au 21.154297 21.498001 8.554606 0.003924 -0.002936 -0.003470 df S 21.885655 24.061719 4.828901 -0.004825 -0.001055 0.000976 df Au 24.002295 12.589304 16.326712 0.004396 -0.004529 -0.000527 df S 21.163468 31.170778 9.808636 0.003075 0.000049 0.000527 df S 21.129441 28.951154 19.979767 0.004005 -0.000405 -0.002510 df Au 19.860505 13.270387 13.164372 0.001727 -0.001608 0.001004 df S 26.593134 11.945253 19.951495 -0.004536 -0.004951 -0.003287 df Au 24.358702 12.303435 11.017178 -0.005107 0.006580 0.000571 df S 28.508635 10.940236 9.758271 -0.002579 -0.003786 0.001821 df S 31.395578 18.755908 16.712372 -0.000295 0.004523 -0.000482 df Au 15.968371 10.946755 15.574676 0.001715 0.006770 0.001458 df S 12.418438 8.270059 16.595226 0.002349 -0.002197 -0.000632 df S 14.075334 9.813284 6.390208 0.003925 -0.003101 0.002021 df S 13.622376 27.760244 6.471422 -0.003883 -0.001539 0.002104 df Au 18.907249 15.836661 17.806017 0.004436 -0.000702 0.001230 df S 17.810420 13.203047 21.403586 0.001825 0.003360 0.000467 df Au 19.913678 16.330053 8.611811 -0.003741 -0.000698 0.000181 df S 21.773576 14.025715 5.079320 -0.002538 0.000016 -0.000633 df Au 13.428399 25.407595 15.559170 0.004244 -0.003726 0.001492 df Au 10.456960 17.454625 10.893928 0.006145 0.000661 -0.000487 df S 7.211978 14.590854 9.550029 -0.001395 0.004536 0.002053 df S 12.885395 29.788272 16.685286 -0.003341 -0.001348 -0.000741 df Au 10.614061 11.979170 18.266417 0.001166 0.000801 -0.001444 df Au 10.595174 12.262626 7.797820 0.000778 0.001372 -0.000065 df Au 16.993696 29.460730 18.374902 0.000029 -0.001187 -0.001334 df Au 17.376102 29.546184 8.113334 0.000319 -0.001013 0.001523 df Au 29.192613 15.161823 18.223834 0.000206 -0.000316 -0.002851 df Au 28.871213 15.018799 7.982567 -0.001356 -0.000265 0.000506 df Au 20.984549 10.024159 6.948737 0.000632 -0.002184 0.000761 df S 19.859314 6.131439 8.852277 0.002890 -0.000516 0.000465 df Au 20.900595 6.521477 13.164996 -0.000912 0.003617 -0.000928 df Au 19.976762 9.736524 19.505426 0.002142 -0.001723 -0.000119 df S 22.118095 6.354978 17.450621 -0.002508 -0.002133 -0.001072 df Au 25.787326 25.194374 6.938000 0.005734 0.002534 0.001191 df S 29.602633 26.116795 9.143530 0.001610 0.003425 0.003039 df Au 28.566018 26.790445 13.408379 -0.002567 -0.001924 0.000319 df Au 26.361564 24.176930 19.673367 0.001888 0.001560 -0.001425 df S 28.042898 27.824249 17.699288 0.002693 -0.001071 -0.001639 df Au 10.179583 21.498642 6.861519 -0.001946 0.000308 0.001800 df S 7.412639 24.425590 8.798888 -0.002249 -0.002260 0.001498 df Au 7.224599 23.311963 13.090521 0.003614 -0.001051 -0.000112 df Au 10.403492 22.627778 19.481262 -0.003401 0.000527 -0.001215 df S 6.450465 22.326490 17.346907 -0.001588 0.002353 -0.003058 df Au 18.878835 18.899718 13.245199 -0.000196 -0.000925 0.000361 df C 5.276692 16.016467 7.046883 0.000005 -0.000405 -0.001767 df C 13.278231 6.436458 6.721500 -0.000225 -0.001346 0.001154 df C 5.485822 15.798609 19.546289 -0.000919 0.000002 -0.001338 df C 13.082753 6.127836 19.243815 0.000349 -0.000040 0.001177 df C 4.004938 24.482664 18.586018 -0.001812 0.000262 0.001048 df C 4.154999 24.366824 7.569206 -0.000700 0.000934 -0.001346 df C 14.714493 20.403543 2.153283 0.002464 0.000361 -0.000692 df C 14.733184 20.538275 24.188595 0.000758 -0.001566 0.000628 df C 10.652216 30.214396 19.307993 -0.000229 -0.000493 0.000970 df C 22.863205 31.962693 19.750347 0.000459 0.001168 -0.000605 df C 23.143238 32.252913 7.166532 0.000304 -0.000295 -0.001045 df C 11.021913 30.055871 6.756463 -0.000752 0.000709 0.001115 df C 22.241426 21.569865 2.390034 -0.002038 0.000511 0.000907 df C 31.206265 28.946661 7.902717 0.001513 0.000030 -0.000972 df C 31.140884 28.846651 18.912694 0.000269 0.001206 0.001248 df C 22.389262 21.652085 24.340785 -0.002215 -0.000025 0.000957 df C 32.820437 20.359380 19.447614 -0.000460 0.000450 0.000601 df C 27.985660 8.767066 19.705845 0.001770 -0.001979 -0.000827 df C 28.290678 8.542094 7.260167 0.000640 0.000369 -0.001494 df C 32.593360 20.271676 6.912328 0.001321 0.000621 0.001319 df C 19.848073 14.435302 2.195722 -0.001603 0.001383 -0.001066 df C 21.501534 3.376699 7.480375 -0.000703 -0.001689 -0.001621 df C 21.334369 3.250677 18.845157 0.001000 -0.002173 0.001435 df C 19.478241 14.502155 24.174657 0.000923 0.000889 0.001008 df H 4.585805 14.522845 5.774105 -0.001584 -0.002956 -0.000919 df H 6.358570 17.472077 6.036557 0.001379 0.001890 0.001585 df H 3.681473 16.893816 8.054889 -0.000653 -0.000266 0.003152 df H 11.855034 6.149361 8.200484 -0.000811 0.000660 0.001592 df H 15.037448 5.442905 7.207687 0.001225 -0.001009 -0.000522 df H 12.598879 5.779055 4.863559 0.001294 -0.001441 -0.003877 df H 4.677525 15.228957 21.380876 -0.000965 0.001378 0.003843 df H 4.868929 14.534795 18.023194 -0.000190 -0.001076 -0.001534 df H 4.945843 17.759279 19.127547 0.000547 0.001039 0.000660 df H 14.633026 4.901022 18.616562 -0.000588 -0.000301 -0.002095 df H 11.375621 4.977798 19.560791 -0.002178 -0.002297 -0.001266 df H 13.610740 7.173966 20.952741 -0.000568 0.001668 0.001006 df H 4.140770 24.515359 20.658001 -0.000703 0.000312 0.001765 df H 2.158625 23.701930 18.020853 -0.003279 -0.001047 0.000208 df H 4.233917 26.384928 17.814187 -0.000197 -0.001890 -0.000848 df H 3.125572 22.759412 8.356819 0.002043 0.001407 0.001484 df H 4.203484 24.265570 5.493424 -0.001621 0.000256 -0.002560 df H 3.264255 26.154045 8.162146 -0.001204 0.003278 0.000262 df H 13.589760 19.698346 0.544527 -0.000858 -0.003612 -0.002933 df H 16.674396 19.741056 1.938522 0.003119 -0.000820 -0.002664 df H 14.670857 22.470711 2.265644 -0.000120 -0.000094 0.000993 df H 16.548420 21.004362 25.109744 0.004007 0.000665 0.003419 df H 14.722266 18.549001 23.614431 0.002637 -0.000375 -0.000752 df H 13.182041 20.967166 25.501826 -0.000495 0.002159 0.001437 df H 11.279691 29.215900 21.012537 0.001667 -0.000253 0.001088 df H 8.828223 29.474304 18.650197 -0.000233 0.000746 -0.002122 df H 10.486086 32.260888 19.656262 -0.001018 0.003126 -0.000998 df H 22.091754 33.178222 18.258368 -0.000702 0.000781 -0.001386 df H 24.834088 31.461350 19.338207 0.000165 -0.001004 0.000906 df H 22.763699 32.891695 21.613937 0.002093 0.000755 0.003663 df H 22.641035 34.236618 6.779002 0.000216 0.003139 0.000773 df H 22.878323 31.073215 5.483180 -0.001193 -0.000863 -0.001083 df H 25.106823 32.159062 7.830114 -0.000128 0.000904 0.002009 df H 9.314334 28.955721 7.185010 -0.000162 -0.001028 -0.000640 df H 10.808572 30.975803 4.899149 -0.001464 -0.000501 -0.003539 df H 11.386865 31.443386 8.253338 0.000492 0.000972 0.001477 df H 24.071106 21.688820 1.432961 -0.001623 -0.002416 0.000140 df H 20.706643 21.858112 1.001587 -0.003355 -0.001014 -0.004418 df H 22.073398 19.692428 3.248676 -0.000128 -0.001693 -0.000646 df H 31.031150 28.930411 5.833552 0.000131 0.000150 -0.001695 df H 33.213569 28.803024 8.437810 0.003109 -0.000323 -0.000170 df H 30.379526 30.670114 8.689766 0.000444 -0.001467 0.001036 df H 31.379717 30.826744 18.312692 -0.000332 0.003103 -0.000316 df H 32.649540 27.678466 18.120648 -0.002092 0.000544 -0.001184 df H 31.147220 28.744457 20.988801 0.001686 0.000878 0.002486 df H 20.765111 20.367198 24.551245 -0.002901 -0.001711 0.002622 df H 21.734952 23.609483 24.193036 0.000392 -0.000389 -0.000766 df H 23.665013 21.390541 25.968357 0.001823 -0.002960 0.002640 df H 33.152337 22.338158 18.898648 0.001782 0.001528 -0.001027 df H 34.653228 19.440116 19.820740 0.003824 -0.000742 -0.000966 df H 31.578087 20.266514 21.106188 -0.001601 -0.001010 0.000914 df H 28.158726 8.201360 17.719979 -0.002999 0.000435 -0.001910 df H 26.618042 7.523480 20.664641 -0.003536 -0.000501 0.002008 df H 29.814021 8.750149 20.702593 0.002644 -0.000148 0.003017 df H 28.275842 6.726133 8.276002 0.000545 -0.000458 0.003054 df H 29.970717 8.654802 6.034351 0.003615 -0.000164 -0.001235 df H 26.525701 8.769074 6.190942 -0.002560 0.000287 0.001462 df H 32.548566 22.293441 7.387706 0.000008 0.001202 -0.000568 df H 33.543912 20.012187 5.074988 0.001117 0.001982 -0.003891 df H 33.536736 19.200313 8.414471 0.000073 -0.000751 0.001448 df H 21.004719 13.728469 0.610286 0.003911 0.000545 -0.002849 df H 19.518609 16.468690 1.917786 -0.000285 0.002577 -0.002219 df H 18.035551 13.442028 2.317030 0.000111 0.000381 -0.000125 df H 20.377433 2.660947 5.874884 -0.001296 -0.003822 -0.003352 df H 21.589339 1.940667 8.972042 -0.000675 0.000950 0.001571 df H 23.403946 3.878973 6.852509 -0.001894 0.000244 -0.000324 df H 22.650117 2.891543 20.424692 0.002679 -0.002857 0.003411 df H 21.605274 1.818457 17.370137 0.000269 -0.000271 -0.001284 df H 19.383012 3.228239 19.522234 0.001418 0.001386 0.000106 df H 21.190949 15.510661 23.600002 -0.001661 0.001859 -0.001197 df H 19.900071 12.955807 25.495814 -0.001425 -0.001369 0.001639 df H 18.135321 15.817087 25.080278 -0.002966 0.002263 0.002727 df binding energy -20.7111692Ha -563.57983eV -12996.714kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -25.8076537Ha Electrostatic = -7.0917093Ha Exchange-correlation = 7.2501519Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3678804Ha ===================== Total DFT-D energy = -18978.8935793Ha Total Energy Binding E Time Iter Ef -18978.893579Ha -20.7111692Ha 20.4m 15 Df binding energy extrapolated to T=0K -20.7111692 Ha -563.57983 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 21 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.465576 10.704304 9.427335 2 S 7.671981 11.984012 11.333438 3 Au 8.542175 10.655069 4.507624 4 S 7.091617 10.026431 2.666739 5 Au 9.530251 12.791625 7.001799 6 Au 11.540967 14.027067 8.585533 7 Au 7.253888 13.352007 5.413424 8 Au 7.807675 8.186836 6.975700 9 Au 5.698891 9.291679 8.551077 10 Au 8.507270 5.927768 5.408408 11 Au 12.308469 11.867258 7.041836 12 Au 14.425252 10.767098 8.280834 13 Au 11.630135 14.182594 5.760171 14 Au 14.312322 10.694711 5.472597 15 Au 7.138054 11.046892 6.950522 16 S 4.734223 8.353323 10.534725 17 S 15.494794 10.187233 3.450547 18 Au 12.667805 8.993722 7.041578 19 Au 11.226820 10.928398 9.518176 20 S 12.787059 10.949482 11.372883 21 Au 11.194372 11.376252 4.526902 22 S 11.581390 12.732913 2.555344 23 Au 12.701468 6.661973 8.639724 24 S 11.199225 16.494865 5.190507 25 S 11.181219 15.320291 10.572837 26 Au 10.509727 7.022387 6.966286 27 S 14.072481 6.321156 10.557877 28 Au 12.890070 6.510697 5.830040 29 S 15.086120 5.789323 5.163855 30 S 16.613825 9.925199 8.843806 31 Au 8.450098 5.792773 8.241764 32 S 6.571555 4.376327 8.781815 33 S 7.448346 5.192966 3.381553 34 S 7.208651 14.690089 3.424529 35 Au 10.005285 8.380400 9.422538 36 S 9.424868 6.986752 11.326290 37 Au 10.537864 8.641492 4.557174 38 S 11.522080 7.422089 2.687860 39 Au 7.106003 13.445120 8.233558 40 Au 5.533585 9.236590 5.764818 41 S 3.816415 7.721147 5.053658 42 S 6.818657 15.763275 8.829473 43 Au 5.616719 6.339104 9.666172 44 Au 5.606724 6.489102 4.126429 45 Au 8.992677 15.589947 9.723579 46 Au 9.195037 15.635167 4.293391 47 Au 15.448065 8.023291 9.643638 48 Au 15.277988 7.947606 4.224192 49 Au 11.104545 5.304556 3.677113 50 S 10.509096 3.244618 4.684423 51 Au 11.060118 3.451017 6.966616 52 Au 10.571247 5.152347 10.321827 53 S 11.704392 3.362910 9.234471 54 Au 13.646065 13.332289 3.671431 55 S 15.665039 13.820413 4.838548 56 Au 15.116486 14.176893 7.095408 57 Au 13.949939 12.793880 10.410697 58 S 14.839662 14.723958 9.366060 59 Au 5.386803 11.376591 3.630959 60 S 3.922600 12.925466 4.656171 61 Au 3.823093 12.336160 6.927206 62 Au 5.505291 11.974105 10.309040 63 S 3.413439 11.814670 9.179588 64 Au 9.990249 10.001300 7.009058 65 C 2.792305 8.475549 3.729050 66 C 7.026537 3.406027 3.556864 67 C 2.902972 8.360264 10.343451 68 C 6.923095 3.242711 10.183389 69 C 2.119322 12.955668 9.835297 70 C 2.198731 12.894368 4.005451 71 C 7.786574 10.797090 1.139468 72 C 7.796465 10.868387 12.800053 73 C 5.636910 15.988770 10.217350 74 C 12.098687 16.913929 10.451434 75 C 12.246874 17.067506 3.792365 76 C 5.832545 15.904882 3.575366 77 C 11.769656 11.414281 1.264751 78 C 16.513644 15.317913 4.181938 79 C 16.479046 15.264990 10.008167 80 C 11.847887 11.457790 12.880589 81 C 17.367827 10.773720 10.291234 82 C 14.809373 4.639331 10.427884 83 C 14.970782 4.520281 3.841915 84 C 17.247663 10.727309 3.657846 85 C 10.503148 7.638833 1.161926 86 C 11.378122 1.786872 3.958444 87 C 11.289662 1.720184 9.972428 88 C 10.307441 7.674210 12.792678 89 H 2.426704 7.685159 3.055525 90 H 3.364810 9.245825 3.194408 91 H 1.948151 8.939823 4.262464 92 H 6.273414 3.254102 4.339509 93 H 7.957475 2.880261 3.814144 94 H 6.667040 3.058144 2.573684 95 H 2.475240 8.058817 11.314273 96 H 2.576526 7.691482 9.537463 97 H 2.617228 9.397806 10.121862 98 H 7.743464 2.593509 9.851460 99 H 6.019720 2.634137 10.351125 100 H 7.202493 3.796299 11.087713 101 H 2.191201 12.972969 10.931743 102 H 1.142295 12.542521 9.536225 103 H 2.240492 13.962302 9.426862 104 H 1.653982 12.043762 4.422238 105 H 2.224388 12.840786 2.906995 106 H 1.727369 13.840124 4.319222 107 H 7.191391 10.423916 0.288151 108 H 8.823710 10.446517 1.025822 109 H 7.763483 11.890988 1.198927 110 H 8.757047 11.115030 13.287504 111 H 7.790688 9.815708 12.496219 112 H 6.975636 11.095347 13.494985 113 H 5.968956 15.460388 11.119356 114 H 4.671694 15.597130 9.869259 115 H 5.548998 17.071727 10.401646 116 H 11.690453 17.557159 9.661912 117 H 13.141633 16.648630 10.233339 118 H 12.046031 17.405536 11.437603 119 H 11.981120 18.117238 3.587293 120 H 12.106687 16.443237 2.901574 121 H 13.285958 17.017843 4.143518 122 H 4.928934 15.322708 3.802143 123 H 5.719650 16.391689 2.592518 124 H 6.025669 16.639123 4.367478 125 H 12.737881 11.477229 0.758291 126 H 10.957483 11.566815 0.530017 127 H 11.680739 10.420784 1.719125 128 H 16.420977 15.309314 3.086983 129 H 17.575864 15.241904 4.465097 130 H 16.076153 16.229925 4.598426 131 H 16.605431 16.312810 9.690659 132 H 17.277392 14.646814 9.589034 133 H 16.482399 15.210911 11.106795 134 H 10.988424 10.777857 12.991959 135 H 11.501641 12.493600 12.802403 136 H 12.522986 11.319387 13.741863 137 H 17.543461 11.820844 10.000734 138 H 18.337698 10.287266 10.488684 139 H 16.710404 10.724577 11.168914 140 H 14.900956 4.339973 9.377009 141 H 14.085661 3.981254 10.935257 142 H 15.776901 4.630379 10.955340 143 H 14.962931 3.559317 4.379472 144 H 15.859820 4.579924 3.193241 145 H 14.036797 4.640394 3.276106 146 H 17.223959 11.797181 3.909406 147 H 17.750674 10.589993 2.685568 148 H 17.746876 10.160368 4.452746 149 H 11.115219 7.264793 0.322950 150 H 10.328803 8.714855 1.014849 151 H 9.544003 7.113215 1.226119 152 H 10.783273 1.408113 3.108855 153 H 11.424586 1.026957 4.747800 154 H 12.384835 2.052664 3.626192 155 H 11.985926 1.530139 10.808281 156 H 11.433018 0.962286 9.191881 157 H 10.257048 1.708310 10.330721 158 H 11.213768 8.207888 12.488583 159 H 10.530664 6.855918 13.491804 160 H 9.596799 8.370042 13.271912 ---------------------------------------------------------------------- Energy is -20.711169203 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.154 4.544 Dihedral: 7 39 9 40 -6.307 -5.496 Dihedral: 40 9 31 10 5.968 5.258 Dihedral: 10 31 23 28 -6.229 -5.341 Dihedral: 28 23 12 14 6.288 4.829 Dihedral: 14 12 6 13 -6.151 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 21 -18978.8935793 -0.0053009 0.005734 0.044685 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.527813Ha -20.3454032Ha 1.40E-02 20.5m 1 Ef -18978.523536Ha -20.3411256Ha 1.10E-02 20.5m 2 Ef -18978.530700Ha -20.3482903Ha 2.41E-03 20.6m 3 Ef -18978.530176Ha -20.3477659Ha 1.29E-03 20.6m 4 Ef -18978.530019Ha -20.3476091Ha 6.70E-04 20.7m 5 Ef -18978.529990Ha -20.3475797Ha 3.17E-04 20.7m 6 Ef -18978.530001Ha -20.3475913Ha 9.09E-05 20.8m 7 Ef -18978.530018Ha -20.3476078Ha 3.97E-05 20.8m 8 Ef -18978.530023Ha -20.3476125Ha 1.83E-05 20.9m 9 Ef -18978.530024Ha -20.3476138Ha 1.10E-05 20.9m 10 Ef -18978.530024Ha -20.3476144Ha 6.60E-06 21.0m 11 Ef -18978.530025Ha -20.3476152Ha 2.34E-06 21.0m 12 Ef -18978.530026Ha -20.3476156Ha 1.06E-06 21.0m 13 Ef -18978.530026Ha -20.3476158Ha 6.44E-07 21.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16437Ha -4.473eV Energy of Lowest Unoccupied Molecular Orbital: -0.11441Ha -3.113eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.010500 20.259487 17.801369 -0.002427 -0.005588 -0.000324 df S 14.465014 22.671221 21.421601 -0.000352 -0.002432 -0.000880 df Au 16.124405 20.105542 8.512451 -0.000107 0.005427 -0.000107 df S 13.368012 18.943264 5.038011 -0.000217 0.003720 0.001669 df Au 18.012206 24.164791 13.227464 -0.000123 0.001472 0.000480 df Au 21.796643 26.518384 16.245391 0.003179 0.004183 -0.000439 df Au 13.713264 25.241632 10.208803 -0.004197 0.003493 0.000782 df Au 14.757132 15.474327 13.182662 -0.001072 -0.001532 0.000038 df Au 10.771278 17.550806 16.190713 -0.006528 -0.000982 -0.001071 df Au 16.060994 11.199879 10.204580 -0.000052 -0.005528 0.001085 df Au 23.264846 22.426160 13.318649 -0.001872 -0.000943 -0.002368 df Au 27.280945 20.333411 15.625723 -0.008701 -0.000973 0.000267 df Au 21.962432 26.815500 10.909322 -0.002664 -0.004617 -0.000796 df Au 27.062576 20.194380 10.322241 0.006600 0.001446 0.000008 df Au 13.493910 20.874101 13.137872 0.000082 -0.000570 -0.000134 df S 8.955209 15.774914 19.927904 -0.000332 0.003530 -0.002575 df S 29.275762 19.229286 6.502355 -0.000654 0.003463 0.002384 df Au 23.926485 17.004445 13.306632 0.001233 -0.002027 -0.000103 df Au 21.239192 20.625477 17.998035 -0.002085 0.004439 -0.000252 df S 24.193701 20.701643 21.490711 -0.001154 0.002732 -0.001845 df Au 21.132654 21.513207 8.599291 0.004432 -0.004163 -0.000597 df S 21.908283 24.051915 4.809334 -0.001063 -0.004547 -0.003848 df Au 24.004801 12.590380 16.336889 0.004476 -0.005040 -0.000852 df S 21.156674 31.178565 9.817039 0.002691 -0.000409 0.002032 df S 21.116308 28.946533 19.997145 0.002798 -0.001391 -0.002719 df Au 19.853717 13.281186 13.158516 0.001730 -0.000764 0.001009 df S 26.603292 11.975870 19.976690 -0.003718 -0.000147 -0.002286 df Au 24.362985 12.308986 11.035933 -0.005880 0.006929 0.000962 df S 28.524284 10.952092 9.763489 -0.001261 -0.001322 0.003187 df S 31.405869 18.729799 16.709638 -0.000710 0.003125 -0.001471 df Au 15.952205 10.941664 15.546206 0.001502 0.006914 0.001047 df S 12.406105 8.268880 16.586466 0.002115 -0.001531 -0.002203 df S 14.057354 9.830979 6.369019 0.003165 -0.001274 0.001500 df S 13.635747 27.762726 6.450266 -0.002759 -0.001875 0.001928 df Au 18.873184 15.843136 17.791977 0.004753 0.000276 -0.000078 df S 17.804240 13.177637 21.406219 0.002974 0.000158 0.000142 df Au 19.946098 16.339707 8.606308 -0.003560 -0.000651 0.000237 df S 21.792519 14.009380 5.079535 -0.002676 -0.001943 0.000390 df Au 13.432979 25.426737 15.531305 0.004337 -0.003562 0.001325 df Au 10.457007 17.440593 10.920277 0.007116 0.001021 -0.000104 df S 7.209132 14.567036 9.555782 -0.000104 0.001937 0.003466 df S 12.892561 29.802177 16.677772 -0.002504 -0.001178 -0.002188 df Au 10.604211 11.969674 18.282356 0.000638 0.001109 -0.000828 df Au 10.580490 12.258221 7.790823 0.000488 0.001415 -0.000117 df Au 16.991717 29.471479 18.390207 0.000692 -0.001032 -0.000756 df Au 17.375453 29.557936 8.097496 -0.000344 -0.000976 0.000920 df Au 29.194808 15.160162 18.247156 -0.000632 -0.001277 -0.001964 df Au 28.880333 15.008313 7.972041 -0.001294 -0.000540 0.000437 df Au 20.987528 10.039753 6.956971 0.001110 0.000295 -0.000445 df S 19.861926 6.137599 8.870649 0.002535 0.000855 0.002740 df Au 20.905911 6.492772 13.167047 -0.000965 0.002554 -0.001246 df Au 19.954501 9.754631 19.497190 0.000213 0.000948 0.001025 df S 22.115661 6.370838 17.442498 -0.002084 0.000271 -0.002882 df Au 25.750145 25.185368 6.941448 0.002211 0.001910 0.000484 df S 29.583664 26.110286 9.139028 0.000313 0.001701 0.003722 df Au 28.578945 26.802662 13.404574 -0.002014 -0.001210 0.000545 df Au 26.356887 24.167639 19.671375 0.000509 -0.000301 -0.000373 df S 28.038276 27.813807 17.691815 0.001192 -0.002543 -0.002578 df Au 10.187364 21.490310 6.861932 0.000214 -0.001288 0.000545 df S 7.421704 24.421150 8.805237 -0.000139 -0.002508 0.002105 df Au 7.201166 23.319312 13.095472 0.002552 -0.000733 0.000170 df Au 10.426688 22.630485 19.475107 -0.000224 0.000297 -0.000357 df S 6.471720 22.327408 17.351923 0.001144 0.001730 -0.003211 df Au 18.880564 18.903604 13.244437 0.000028 -0.000876 0.000555 df C 5.280462 16.015724 7.042341 -0.000313 0.000194 -0.001884 df C 13.277226 6.447869 6.723772 0.000452 -0.000798 0.001354 df C 5.495928 15.797040 19.544676 0.000267 0.000445 -0.001394 df C 13.086129 6.131063 19.243376 0.000497 -0.000090 0.000817 df C 4.004129 24.488101 18.588375 -0.003660 0.001533 0.001514 df C 4.149116 24.361387 7.569147 -0.002968 0.000812 -0.001508 df C 14.703254 20.404446 2.165424 0.001943 -0.000383 0.000629 df C 14.716478 20.545462 24.177627 0.000707 -0.000459 -0.000574 df C 10.653625 30.210088 19.307636 -0.000442 -0.000620 0.000732 df C 22.858168 31.953944 19.745361 0.000455 0.000229 -0.000915 df C 23.143871 32.249365 7.166532 0.000624 -0.000220 -0.001021 df C 11.029701 30.051251 6.758202 -0.000428 -0.000086 0.001277 df C 22.259000 21.588194 2.399734 -0.002500 0.003348 0.003958 df C 31.207441 28.954208 7.900043 0.003013 0.002377 -0.001491 df C 31.147067 28.845438 18.913181 0.002119 0.001879 0.001481 df C 22.399609 21.656379 24.330506 -0.001658 -0.000673 -0.000104 df C 32.814343 20.356418 19.446621 -0.000598 0.000687 0.000215 df C 27.989933 8.779547 19.703398 0.001145 -0.002242 -0.000976 df C 28.288905 8.546147 7.257443 0.000376 -0.000064 -0.001349 df C 32.582647 20.265487 6.914293 0.000106 0.000848 0.001418 df C 19.851834 14.428304 2.207778 -0.000805 0.001320 -0.000024 df C 21.510895 3.371972 7.483989 0.000789 -0.003632 -0.002105 df C 21.326935 3.245222 18.842951 0.000131 -0.004659 0.002036 df C 19.481815 14.488683 24.164413 0.000149 0.000406 0.000028 df H 4.582813 14.527650 5.763777 -0.001863 -0.002964 -0.001529 df H 6.363055 17.468660 6.021326 0.001484 0.002612 0.000145 df H 3.683907 16.892833 8.050355 -0.001121 -0.000370 0.003218 df H 11.851301 6.150961 8.200360 -0.001497 -0.000098 0.001399 df H 15.038163 5.452666 7.206528 0.001450 -0.001720 -0.000473 df H 12.587789 5.780136 4.874500 0.000994 -0.001434 -0.003171 df H 4.673877 15.218417 21.368842 -0.001119 0.001130 0.003001 df H 4.872299 14.532282 18.023980 -0.001030 -0.001380 -0.001172 df H 4.947814 17.757014 19.128749 -0.000129 0.001202 0.000640 df H 14.637657 4.902727 18.617921 -0.000074 -0.000547 -0.001975 df H 11.378451 4.983665 19.572920 -0.002466 -0.002162 -0.000708 df H 13.614893 7.173518 20.956896 -0.000605 0.001352 0.001988 df H 4.143740 24.509488 20.663388 -0.000428 -0.000404 0.002901 df H 2.155167 23.702270 18.018603 -0.005166 -0.002157 0.000090 df H 4.268120 26.385017 17.802793 0.001358 -0.000612 -0.002127 df H 3.143379 22.736678 8.362759 0.002099 -0.000470 0.002538 df H 4.213757 24.268372 5.490328 -0.001026 0.000751 -0.003706 df H 3.260125 26.154353 8.160829 -0.001429 0.004992 0.000180 df H 13.595014 19.717398 0.538634 0.000053 -0.002974 -0.003190 df H 16.662369 19.741320 1.945080 0.002927 -0.000587 -0.003454 df H 14.667057 22.471876 2.275708 -0.000101 -0.000162 0.000438 df H 16.531738 20.999127 25.103118 0.003292 0.000138 0.004035 df H 14.704972 18.555563 23.603307 0.002633 -0.000604 -0.000121 df H 13.181483 20.955719 25.514570 0.000376 0.001541 0.002007 df H 11.278381 29.211441 21.015598 0.001415 -0.000197 0.002000 df H 8.827850 29.468368 18.652010 -0.000776 0.000376 -0.001972 df H 10.490343 32.255824 19.666779 -0.000696 0.003373 -0.000595 df H 22.085826 33.175356 18.256992 -0.000756 0.001617 -0.001155 df H 24.833889 31.460751 19.338353 0.000928 -0.000584 0.000936 df H 22.753589 32.893037 21.602385 0.001830 0.000770 0.003011 df H 22.637529 34.231368 6.769102 -0.000215 0.003387 0.000319 df H 22.878330 31.069645 5.480762 -0.001137 -0.000774 -0.001943 df H 25.109037 32.153347 7.829718 0.000447 0.000648 0.002096 df H 9.317677 28.954906 7.184073 -0.000749 -0.000833 -0.000604 df H 10.813624 30.984221 4.909013 -0.001300 -0.000367 -0.002897 df H 11.391969 31.442042 8.253907 0.000193 0.001638 0.001244 df H 24.070580 21.687898 1.417233 -0.004072 -0.002807 0.000118 df H 20.733558 21.864013 1.006514 -0.001108 -0.001350 -0.003679 df H 22.090495 19.719894 3.260052 0.000033 0.001194 -0.001183 df H 31.031192 28.924667 5.827557 0.000084 -0.000632 -0.003000 df H 33.219371 28.807168 8.439662 0.005375 -0.000690 -0.000045 df H 30.349554 30.660070 8.701579 -0.001404 -0.000915 0.002323 df H 31.387380 30.830662 18.315299 -0.000392 0.004949 -0.000269 df H 32.636519 27.651814 18.114574 -0.001927 -0.001099 -0.002118 df H 31.137607 28.742971 20.992247 0.001144 0.001072 0.003593 df H 20.777592 20.370165 24.545107 -0.002658 -0.001434 0.003379 df H 21.738984 23.611596 24.180523 0.000485 -0.000364 -0.000411 df H 23.651264 21.407032 25.978648 0.000753 -0.002713 0.003173 df H 33.142380 22.336022 18.893468 0.001694 0.002109 -0.000940 df H 34.646243 19.438231 19.830881 0.003774 -0.001157 -0.000687 df H 31.575529 20.268198 21.110900 -0.001439 -0.000855 0.001953 df H 28.175113 8.208575 17.715460 -0.001934 -0.000929 -0.002991 df H 26.627557 7.529767 20.662555 -0.003077 -0.001018 0.002353 df H 29.820202 8.744629 20.698209 0.002836 -0.000855 0.002857 df H 28.274842 6.727989 8.271255 0.000888 -0.000905 0.003010 df H 29.966640 8.649795 6.025523 0.003565 -0.000511 -0.001837 df H 26.527946 8.775225 6.175417 -0.003053 0.000094 -0.000007 df H 32.541766 22.289829 7.386097 0.000563 0.001820 -0.000499 df H 33.547432 20.001556 5.086275 0.001257 0.001740 -0.003151 df H 33.534249 19.195285 8.413979 0.000954 -0.000972 0.001204 df H 20.983444 13.726028 0.602880 0.002978 0.001106 -0.003347 df H 19.519935 16.460176 1.921274 -0.000338 0.002297 -0.002996 df H 18.039271 13.436122 2.338302 0.000219 0.000266 -0.000322 df H 20.377585 2.667684 5.874092 -0.002743 -0.004293 -0.004321 df H 21.585773 1.929620 8.977096 -0.001474 -0.000396 0.002949 df H 23.410861 3.912497 6.864693 -0.000497 0.002233 -0.000638 df H 22.649094 2.895867 20.425587 0.004305 -0.002928 0.004361 df H 21.613145 1.815025 17.360910 0.001382 -0.001595 -0.002885 df H 19.366266 3.255447 19.510642 -0.000848 0.002789 0.000644 df H 21.196757 15.494835 23.589478 -0.001420 0.002024 -0.000713 df H 19.907668 12.960152 25.504366 -0.001417 -0.000513 0.002164 df H 18.150589 15.809822 25.076457 -0.002245 0.001883 0.003260 df binding energy -20.7156611Ha -563.70206eV -12999.533kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -26.1282336Ha Electrostatic = -6.7665001Ha Exchange-correlation = 7.2411956Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3680453Ha ===================== Total DFT-D energy = -18978.8980712Ha Total Energy Binding E Time Iter Ef -18978.898071Ha -20.7156611Ha 21.3m 15 Df binding energy extrapolated to T=0K -20.7156611 Ha -563.70206 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 22 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.472391 10.720859 9.420079 2 S 7.654556 11.997093 11.335823 3 Au 8.532668 10.639394 4.504595 4 S 7.074048 10.024344 2.666001 5 Au 9.531649 12.787457 6.999672 6 Au 11.534287 14.032924 8.596691 7 Au 7.256747 13.357297 5.402266 8 Au 7.809138 8.188661 6.975964 9 Au 5.699915 9.287487 8.567757 10 Au 8.499112 5.926721 5.400031 11 Au 12.311226 11.867413 7.047925 12 Au 14.436454 10.759978 8.268776 13 Au 11.622019 14.190152 5.772965 14 Au 14.320899 10.686406 5.462295 15 Au 7.140670 11.046098 6.952263 16 S 4.738893 8.347725 10.545393 17 S 15.492066 10.175700 3.440898 18 Au 12.661351 8.998365 7.041567 19 Au 11.239296 10.914532 9.524150 20 S 12.802755 10.954838 11.372394 21 Au 11.182919 11.384299 4.550549 22 S 11.593364 12.727725 2.544990 23 Au 12.702794 6.662542 8.645109 24 S 11.195630 16.498986 5.194953 25 S 11.174269 15.317846 10.582033 26 Au 10.506135 7.028101 6.963187 27 S 14.077856 6.337358 10.571209 28 Au 12.892337 6.513635 5.839964 29 S 15.094401 5.795597 5.166616 30 S 16.619270 9.911383 8.842359 31 Au 8.441544 5.790079 8.226698 32 S 6.565028 4.375703 8.777180 33 S 7.438832 5.202330 3.370340 34 S 7.215727 14.691402 3.413334 35 Au 9.987259 8.383827 9.415109 36 S 9.421598 6.973305 11.327683 37 Au 10.555021 8.646600 4.554262 38 S 11.532104 7.413445 2.687974 39 Au 7.108427 13.455250 8.218813 40 Au 5.533610 9.229164 5.778762 41 S 3.814908 7.708543 5.056702 42 S 6.822449 15.770633 8.825497 43 Au 5.611507 6.334079 9.674606 44 Au 5.598954 6.486771 4.122726 45 Au 8.991630 15.595635 9.731679 46 Au 9.194694 15.641386 4.285010 47 Au 15.449227 8.022412 9.655979 48 Au 15.282814 7.942057 4.218622 49 Au 11.106121 5.312808 3.681471 50 S 10.510479 3.247878 4.694145 51 Au 11.062931 3.435827 6.967701 52 Au 10.559467 5.161929 10.317469 53 S 11.703104 3.371302 9.230172 54 Au 13.626390 13.327523 3.673256 55 S 15.655001 13.816968 4.836165 56 Au 15.123326 14.183358 7.093395 57 Au 13.947464 12.788964 10.409644 58 S 14.837216 14.718433 9.362105 59 Au 5.390921 11.372182 3.631178 60 S 3.927397 12.923116 4.659531 61 Au 3.810693 12.340049 6.929825 62 Au 5.517565 11.975537 10.305783 63 S 3.424687 11.815155 9.182242 64 Au 9.991164 10.003356 7.008654 65 C 2.794300 8.475156 3.726646 66 C 7.026005 3.412065 3.558067 67 C 2.908320 8.359434 10.342597 68 C 6.924881 3.244419 10.183156 69 C 2.118894 12.958545 9.836545 70 C 2.195618 12.891491 4.005420 71 C 7.780627 10.797568 1.145893 72 C 7.787625 10.872190 12.794249 73 C 5.637655 15.986490 10.217161 74 C 12.096022 16.909299 10.448795 75 C 12.247209 17.065629 3.792365 76 C 5.836666 15.902437 3.576287 77 C 11.778956 11.423980 1.269884 78 C 16.514267 15.321907 4.180523 79 C 16.482318 15.264349 10.008425 80 C 11.853363 11.460062 12.875149 81 C 17.364603 10.772152 10.290709 82 C 14.811635 4.645936 10.426589 83 C 14.969844 4.522426 3.840473 84 C 17.241994 10.724034 3.658886 85 C 10.505138 7.635130 1.168306 86 C 11.383076 1.784371 3.960356 87 C 11.285728 1.717297 9.971260 88 C 10.309333 7.667081 12.787257 89 H 2.425120 7.687702 3.050060 90 H 3.367184 9.244017 3.186349 91 H 1.949440 8.939303 4.260064 92 H 6.271439 3.254948 4.339443 93 H 7.957853 2.885427 3.813531 94 H 6.661171 3.058716 2.579475 95 H 2.473309 8.053240 11.307904 96 H 2.578310 7.690152 9.537879 97 H 2.618270 9.396607 10.122498 98 H 7.745915 2.594411 9.852179 99 H 6.021217 2.637242 10.357543 100 H 7.204691 3.796062 11.089912 101 H 2.192773 12.969862 10.934594 102 H 1.140465 12.542701 9.535034 103 H 2.258592 13.962350 9.420832 104 H 1.663405 12.031732 4.425381 105 H 2.229824 12.842269 2.905356 106 H 1.725184 13.840288 4.318525 107 H 7.194172 10.433998 0.285033 108 H 8.817346 10.446657 1.029292 109 H 7.761473 11.891605 1.204253 110 H 8.748219 11.112260 13.283998 111 H 7.781536 9.819181 12.490332 112 H 6.975340 11.089289 13.501729 113 H 5.968262 15.458029 11.120975 114 H 4.671497 15.593989 9.870219 115 H 5.551250 17.069047 10.407211 116 H 11.687316 17.555642 9.661184 117 H 13.141528 16.648312 10.233416 118 H 12.040681 17.406245 11.431490 119 H 11.979265 18.114460 3.582055 120 H 12.106691 16.441348 2.900294 121 H 13.287130 17.014818 4.143308 122 H 4.930702 15.322276 3.801648 123 H 5.722324 16.396144 2.597738 124 H 6.028370 16.638412 4.367779 125 H 12.737603 11.476741 0.749968 126 H 10.971726 11.569937 0.532624 127 H 11.689787 10.435318 1.725145 128 H 16.421000 15.306275 3.083810 129 H 17.578934 15.244097 4.466077 130 H 16.060292 16.224610 4.604677 131 H 16.609486 16.314883 9.692039 132 H 17.270502 14.632710 9.585820 133 H 16.477312 15.210125 11.108619 134 H 10.995028 10.779427 12.988712 135 H 11.503775 12.494719 12.795782 136 H 12.515710 11.328114 13.747309 137 H 17.538192 11.819714 9.997993 138 H 18.334002 10.286269 10.494050 139 H 16.709051 10.725468 11.171407 140 H 14.909628 4.343791 9.374617 141 H 14.090696 3.984581 10.934153 142 H 15.780171 4.627458 10.953021 143 H 14.962402 3.560299 4.376960 144 H 15.857663 4.577274 3.188569 145 H 14.037985 4.643649 3.267890 146 H 17.220361 11.795270 3.908554 147 H 17.752536 10.584368 2.691541 148 H 17.745560 10.157708 4.452486 149 H 11.103961 7.263501 0.319030 150 H 10.329505 8.710350 1.016694 151 H 9.545971 7.110090 1.237376 152 H 10.783353 1.411678 3.108436 153 H 11.422699 1.021111 4.750475 154 H 12.388494 2.070404 3.632639 155 H 11.985384 1.532427 10.808755 156 H 11.437184 0.960470 9.186998 157 H 10.248186 1.722708 10.324587 158 H 11.216841 8.199514 12.483014 159 H 10.534684 6.858217 13.496329 160 H 9.604878 8.366198 13.269890 ---------------------------------------------------------------------- Energy is -20.715661132 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.295 4.544 Dihedral: 7 39 9 40 -6.349 -5.496 Dihedral: 40 9 31 10 6.056 5.258 Dihedral: 10 31 23 28 -6.230 -5.341 Dihedral: 28 23 12 14 6.335 4.829 Dihedral: 14 12 6 13 -6.214 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 22 -18978.8980712 -0.0044919 0.005588 0.034352 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.532102Ha -20.3496921Ha 1.40E-02 21.4m 1 Ef -18978.527140Ha -20.3447304Ha 1.09E-02 21.5m 2 Ef -18978.534301Ha -20.3518911Ha 2.37E-03 21.5m 3 Ef -18978.533733Ha -20.3513234Ha 1.19E-03 21.5m 4 Ef -18978.533602Ha -20.3511919Ha 6.64E-04 21.6m 5 Ef -18978.533577Ha -20.3511667Ha 3.66E-04 21.6m 6 Ef -18978.533591Ha -20.3511806Ha 9.05E-05 21.7m 7 Ef -18978.533608Ha -20.3511980Ha 3.90E-05 21.7m 8 Ef -18978.533612Ha -20.3512017Ha 1.72E-05 21.8m 9 Ef -18978.533613Ha -20.3512027Ha 1.05E-05 21.8m 10 Ef -18978.533614Ha -20.3512036Ha 6.11E-06 21.9m 11 Ef -18978.533615Ha -20.3512048Ha 2.03E-06 21.9m 12 Ef -18978.533615Ha -20.3512053Ha 9.29E-07 22.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16480Ha -4.484eV Energy of Lowest Unoccupied Molecular Orbital: -0.11454Ha -3.117eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.023969 20.290630 17.793758 -0.002404 -0.006201 -0.001300 df S 14.439952 22.695388 21.427603 -0.004009 -0.001671 -0.001664 df Au 16.111904 20.076698 8.504446 -0.000388 0.005667 -0.000236 df S 13.342131 18.933590 5.033982 -0.001585 0.004461 0.002505 df Au 18.014257 24.156132 13.223743 0.000096 0.000875 0.000333 df Au 21.785436 26.528399 16.263571 0.003130 0.005254 0.000518 df Au 13.718836 25.250007 10.190111 -0.004460 0.004360 0.000160 df Au 14.761319 15.479273 13.182947 -0.000786 -0.001425 -0.000072 df Au 10.773601 17.543848 16.217933 -0.007332 -0.001463 0.000274 df Au 16.046367 11.198901 10.189522 -0.000385 -0.006037 0.000849 df Au 23.271813 22.427758 13.329862 -0.002444 -0.001736 -0.002647 df Au 27.299676 20.324030 15.610161 -0.008513 -0.000996 0.000484 df Au 21.951288 26.827933 10.926663 -0.002973 -0.004177 -0.000950 df Au 27.077658 20.179725 10.305667 0.007692 0.001112 -0.001079 df Au 13.495991 20.874077 13.140516 0.000739 -0.000750 0.000229 df S 8.963047 15.757866 19.947738 0.000824 0.002385 -0.002821 df S 29.273260 19.203843 6.483824 -0.001313 0.001421 0.002481 df Au 23.915268 17.014247 13.306822 0.000519 -0.001375 -0.000123 df Au 21.259429 20.599517 18.010912 -0.001760 0.004493 0.000177 df S 24.219671 20.704191 21.493570 -0.000254 0.004205 -0.002985 df Au 21.108979 21.530757 8.631806 0.004526 -0.005017 0.001233 df S 21.928838 24.049179 4.795869 0.002770 -0.006394 -0.006357 df Au 24.009346 12.590837 16.347733 0.004614 -0.005634 -0.000863 df S 21.144174 31.185930 9.819935 0.001627 -0.000862 0.002580 df S 21.098415 28.946297 20.015375 0.000992 -0.001682 -0.002762 df Au 19.846122 13.289022 13.152374 0.001290 -0.000115 0.000884 df S 26.619566 12.003212 20.001072 -0.001751 0.003696 -0.001510 df Au 24.367365 12.310251 11.047118 -0.006248 0.006793 0.000666 df S 28.540594 10.966132 9.761621 0.000086 0.001196 0.003258 df S 31.414835 18.702140 16.710175 -0.001232 0.001278 -0.001817 df Au 15.939134 10.933899 15.525174 0.001316 0.006786 0.001008 df S 12.390735 8.272036 16.583620 0.001476 -0.000352 -0.002791 df S 14.035491 9.848063 6.349543 0.001649 0.000532 0.001226 df S 13.653012 27.769741 6.430531 -0.001050 -0.001544 0.001850 df Au 18.840353 15.848487 17.783626 0.004994 0.001067 -0.000882 df S 17.793617 13.156438 21.409329 0.003688 -0.002520 -0.000326 df Au 19.976107 16.348795 8.598655 -0.003457 -0.000646 0.000090 df S 21.813209 13.999329 5.078129 -0.002612 -0.003109 0.001211 df Au 13.434418 25.442900 15.510209 0.004252 -0.003517 0.001381 df Au 10.453593 17.429217 10.938985 0.007638 0.001266 -0.000166 df S 7.208730 14.542310 9.553983 0.001265 -0.000566 0.003437 df S 12.904651 29.816343 16.675844 -0.001007 -0.000874 -0.002654 df Au 10.596838 11.962460 18.295069 0.000385 0.001414 -0.000517 df Au 10.570049 12.253735 7.786043 0.000526 0.001408 0.000125 df Au 16.990082 29.479337 18.402228 0.001185 -0.001087 -0.000515 df Au 17.375154 29.566479 8.084749 -0.000864 -0.001141 0.000599 df Au 29.195971 15.159937 18.266269 -0.001555 -0.001876 -0.001312 df Au 28.887602 15.001945 7.963983 -0.001373 -0.000483 0.000637 df Au 20.990680 10.053350 6.962911 0.001558 0.002268 -0.001474 df S 19.854398 6.141925 8.879655 0.001478 0.001672 0.003352 df Au 20.911218 6.465895 13.170138 -0.000839 0.001288 -0.001182 df Au 19.934949 9.768211 19.490682 -0.001492 0.003025 0.002014 df S 22.122831 6.385332 17.441254 -0.001114 0.001938 -0.003362 df Au 25.715792 25.178244 6.941817 -0.001549 0.001315 -0.000586 df S 29.571350 26.097434 9.129511 -0.000170 -0.000246 0.003231 df Au 28.592590 26.814468 13.401473 -0.001257 -0.000420 0.000699 df Au 26.353462 24.157590 19.671179 -0.000608 -0.002101 0.000654 df S 28.028577 27.812693 17.691156 -0.000384 -0.002846 -0.002316 df Au 10.193216 21.482019 6.860729 0.001777 -0.002582 -0.000590 df S 7.432012 24.426134 8.805661 0.001558 -0.001956 0.001731 df Au 7.178717 23.326290 13.098747 0.001350 -0.000290 0.000248 df Au 10.446943 22.634166 19.472070 0.002859 0.000306 0.000571 df S 6.485960 22.319885 17.361245 0.002774 0.000643 -0.002273 df Au 18.881689 18.907804 13.243007 0.000179 -0.000713 0.000633 df C 5.283789 16.014708 7.042828 -0.000874 0.000616 -0.001292 df C 13.276866 6.459101 6.723167 0.000942 -0.000584 0.000786 df C 5.504980 15.795785 19.545822 0.000725 0.000691 -0.000704 df C 13.087885 6.133898 19.240591 0.000166 -0.000377 0.000332 df C 4.008570 24.490631 18.587854 -0.004744 0.001821 0.001493 df C 4.149001 24.355655 7.571239 -0.004137 0.001213 -0.001510 df C 14.691757 20.404876 2.175243 0.001143 -0.001339 0.000819 df C 14.703300 20.552313 24.168946 0.001169 0.000777 -0.000531 df C 10.655647 30.207602 19.305037 -0.000649 -0.000100 0.000385 df C 22.853396 31.945333 19.743346 0.000494 -0.000305 -0.000578 df C 23.143229 32.246871 7.169203 0.000715 0.000346 -0.000765 df C 11.037092 30.046356 6.757284 -0.000340 -0.000486 0.000763 df C 22.275013 21.597873 2.403480 -0.002945 0.004388 0.004388 df C 31.203870 28.956752 7.900294 0.003981 0.003614 -0.001572 df C 31.148859 28.841533 18.911481 0.003021 0.002589 0.001511 df C 22.410219 21.660177 24.321664 -0.000739 -0.001625 -0.000402 df C 32.810247 20.353035 19.443958 0.000034 0.000881 0.000059 df C 27.990277 8.793336 19.703215 0.000123 -0.002288 -0.000410 df C 28.287173 8.549514 7.258671 0.000237 -0.000768 -0.000830 df C 32.572597 20.259804 6.913432 -0.000495 0.001037 0.000726 df C 19.856342 14.421182 2.218452 0.000493 0.001205 0.000054 df C 21.517376 3.373895 7.489611 0.001154 -0.004650 -0.002132 df C 21.320543 3.247901 18.838200 -0.000067 -0.005641 0.002173 df C 19.483519 14.477783 24.155433 -0.001047 0.000284 0.000004 df H 4.583191 14.536135 5.758383 -0.001570 -0.001985 -0.001314 df H 6.364413 17.461622 6.010113 0.000993 0.002496 -0.000732 df H 3.684141 16.894546 8.039959 -0.001097 -0.000579 0.002333 df H 11.851932 6.153353 8.197603 -0.001419 -0.000687 0.000655 df H 15.036152 5.461433 7.206285 0.001112 -0.002316 -0.000323 df H 12.576916 5.779634 4.887183 0.000981 -0.001195 -0.001425 df H 4.669152 15.208486 21.355619 -0.000847 0.001146 0.001165 df H 4.877486 14.533292 18.026990 -0.001473 -0.001051 -0.000291 df H 4.948853 17.753108 19.128741 -0.000866 0.000976 0.000469 df H 14.641208 4.903660 18.623111 0.000147 -0.000679 -0.001282 df H 11.384450 4.988953 19.585448 -0.001775 -0.001527 -0.000231 df H 13.618695 7.171442 20.955688 -0.000776 0.000605 0.002035 df H 4.145553 24.506348 20.663559 -0.000389 -0.000831 0.003022 df H 2.156910 23.707331 18.017673 -0.005836 -0.002398 0.000354 df H 4.290625 26.386781 17.797829 0.001948 0.000486 -0.002751 df H 3.152546 22.720140 8.363146 0.001596 -0.001660 0.002969 df H 4.221724 24.269546 5.492704 -0.000738 0.001112 -0.003564 df H 3.256114 26.147973 8.158813 -0.001375 0.005224 -0.000252 df H 13.600025 19.737456 0.534919 0.001396 -0.001918 -0.002395 df H 16.649105 19.743075 1.953726 0.002151 -0.000097 -0.003796 df H 14.664654 22.471805 2.282819 0.000070 -0.000520 -0.000301 df H 16.515934 20.992582 25.096444 0.001756 -0.000563 0.003962 df H 14.688017 18.562377 23.595306 0.002500 -0.000588 0.000663 df H 13.181218 20.944297 25.521195 0.001640 0.000685 0.001724 df H 11.275571 29.208386 21.013637 0.000845 0.000219 0.002007 df H 8.827773 29.463905 18.657496 -0.001026 0.000220 -0.001239 df H 10.492404 32.248093 19.677927 -0.000426 0.002397 -0.000295 df H 22.082640 33.169579 18.258238 -0.000403 0.001833 -0.000378 df H 24.832339 31.461810 19.337156 0.001388 0.000110 0.000798 df H 22.744825 32.896197 21.589501 0.001588 0.000433 0.001424 df H 22.636928 34.224035 6.758750 -0.000206 0.002564 -0.000002 df H 22.879705 31.068037 5.483123 -0.000862 -0.000239 -0.001982 df H 25.110815 32.148915 7.825071 0.000693 0.000491 0.001545 df H 9.321138 28.956209 7.184154 -0.001204 -0.000292 -0.000431 df H 10.816910 30.993656 4.920473 -0.001082 -0.000535 -0.001348 df H 11.395796 31.437312 8.251882 -0.000268 0.001648 0.000502 df H 24.074292 21.694519 1.409327 -0.006092 -0.002608 0.000626 df H 20.755147 21.866539 1.013522 0.001111 -0.001801 -0.002235 df H 22.102099 19.738127 3.267048 -0.000197 0.003432 -0.001671 df H 31.031770 28.922100 5.827027 0.000215 -0.001054 -0.003149 df H 33.218121 28.813723 8.440228 0.006272 -0.000598 -0.000303 df H 30.329870 30.655253 8.706648 -0.002200 -0.000254 0.002871 df H 31.396381 30.827920 18.318408 -0.000310 0.005349 0.000120 df H 32.630672 27.633785 18.113541 -0.001390 -0.001925 -0.002518 df H 31.129960 28.740932 20.990377 0.000811 0.001268 0.003504 df H 20.790349 20.375056 24.536921 -0.001997 -0.000721 0.003742 df H 21.741470 23.612498 24.171567 0.000438 -0.000485 0.000164 df H 23.638308 21.424315 25.985590 -0.000757 -0.002256 0.002769 df H 33.133871 22.332541 18.892690 0.001519 0.001910 -0.000250 df H 34.637534 19.439896 19.842025 0.002464 -0.000779 -0.000558 df H 31.575517 20.270544 21.110140 -0.000627 -0.000578 0.001941 df H 28.190132 8.216207 17.716915 -0.000932 -0.002027 -0.002956 df H 26.640172 7.531464 20.658015 -0.001728 -0.001249 0.001987 df H 29.820261 8.741289 20.690385 0.001667 -0.001419 0.001805 df H 28.272690 6.726996 8.261085 0.001125 -0.000834 0.002073 df H 29.958035 8.646338 6.021631 0.002333 -0.000768 -0.001568 df H 26.534502 8.780113 6.164095 -0.002447 -0.000229 -0.000787 df H 32.536883 22.284503 7.385577 0.001293 0.001975 -0.000301 df H 33.551853 19.991763 5.099140 0.000900 0.001643 -0.001350 df H 33.529420 19.193480 8.411224 0.001343 -0.000661 0.000463 df H 20.961515 13.722787 0.598483 0.001455 0.001874 -0.002866 df H 19.520918 16.449990 1.927161 -0.000356 0.001467 -0.003405 df H 18.042571 13.432054 2.354903 0.000304 0.000308 -0.000781 df H 20.382820 2.676161 5.877861 -0.003080 -0.004274 -0.004052 df H 21.585748 1.920961 8.976138 -0.001870 -0.001373 0.003272 df H 23.417412 3.933171 6.874118 0.000656 0.003120 -0.001072 df H 22.641807 2.900229 20.421821 0.004592 -0.002901 0.004046 df H 21.616908 1.813193 17.358835 0.001983 -0.002513 -0.003277 df H 19.354674 3.270335 19.501625 -0.002171 0.003163 0.001137 df H 21.202386 15.479323 23.582765 -0.001212 0.002037 0.000024 df H 19.915674 12.965120 25.507625 -0.001316 0.000744 0.002031 df H 18.166659 15.803976 25.072730 -0.000977 0.001015 0.003260 df binding energy -20.7192043Ha -563.79847eV -13001.757kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -26.4053779Ha Electrostatic = -6.4949899Ha Exchange-correlation = 7.2432403Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3679990Ha ===================== Total DFT-D energy = -18978.9016143Ha Total Energy Binding E Time Iter Ef -18978.901614Ha -20.7192043Ha 22.2m 14 Df binding energy extrapolated to T=0K -20.7192043 Ha -563.79847 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 23 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.479519 10.737339 9.416051 2 S 7.641293 12.009882 11.338999 3 Au 8.526052 10.624131 4.500359 4 S 7.060352 10.019225 2.663869 5 Au 9.532734 12.782875 6.997704 6 Au 11.528356 14.038224 8.606311 7 Au 7.259696 13.361728 5.392375 8 Au 7.811354 8.191279 6.976115 9 Au 5.701144 9.283805 8.582160 10 Au 8.491372 5.926203 5.392063 11 Au 12.314913 11.868258 7.053859 12 Au 14.446366 10.755013 8.260541 13 Au 11.616121 14.196731 5.782141 14 Au 14.328880 10.678651 5.453524 15 Au 7.141771 11.046086 6.953662 16 S 4.743040 8.338704 10.555888 17 S 15.490742 10.162236 3.431092 18 Au 12.655415 9.003552 7.041667 19 Au 11.250005 10.900795 9.530964 20 S 12.816498 10.956186 11.373908 21 Au 11.170391 11.393586 4.567755 22 S 11.604241 12.726277 2.537864 23 Au 12.705199 6.662784 8.650848 24 S 11.189015 16.502884 5.196486 25 S 11.164800 15.317721 10.591680 26 Au 10.502115 7.032247 6.959937 27 S 14.086468 6.351826 10.584112 28 Au 12.894654 6.514304 5.845883 29 S 15.103032 5.803027 5.165628 30 S 16.624015 9.896746 8.842644 31 Au 8.434626 5.785970 8.215568 32 S 6.556894 4.377373 8.775674 33 S 7.427262 5.211371 3.360033 34 S 7.224863 14.695114 3.402891 35 Au 9.969885 8.386658 9.410690 36 S 9.415977 6.962087 11.329329 37 Au 10.570901 8.651410 4.550212 38 S 11.543053 7.408126 2.687230 39 Au 7.109188 13.463803 8.207649 40 Au 5.531803 9.223145 5.788662 41 S 3.814695 7.695459 5.055750 42 S 6.828847 15.778129 8.824477 43 Au 5.607605 6.330261 9.681334 44 Au 5.593429 6.484397 4.120196 45 Au 8.990764 15.599793 9.738040 46 Au 9.194535 15.645907 4.278265 47 Au 15.449842 8.022293 9.666093 48 Au 15.286661 7.938687 4.214358 49 Au 11.107789 5.320004 3.684614 50 S 10.506495 3.250167 4.698911 51 Au 11.065740 3.421604 6.969337 52 Au 10.549120 5.169115 10.314025 53 S 11.706898 3.378972 9.229514 54 Au 13.608211 13.323753 3.673451 55 S 15.648484 13.810167 4.831129 56 Au 15.130547 14.189605 7.091754 57 Au 13.945652 12.783646 10.409540 58 S 14.832084 14.717843 9.361757 59 Au 5.394018 11.367795 3.630541 60 S 3.932851 12.925753 4.659755 61 Au 3.798814 12.343741 6.931559 62 Au 5.528284 11.977485 10.304176 63 S 3.432222 11.811175 9.187175 64 Au 9.991760 10.005579 7.007898 65 C 2.796060 8.474618 3.726904 66 C 7.025815 3.418009 3.557747 67 C 2.913110 8.358769 10.343204 68 C 6.925810 3.245919 10.181682 69 C 2.121244 12.959884 9.836269 70 C 2.195557 12.888458 4.006527 71 C 7.774543 10.797795 1.151089 72 C 7.780651 10.875816 12.789656 73 C 5.638726 15.985175 10.215785 74 C 12.093496 16.904742 10.447729 75 C 12.246869 17.064309 3.793779 76 C 5.840578 15.899847 3.575801 77 C 11.787429 11.429102 1.271867 78 C 16.512377 15.323253 4.180656 79 C 16.483266 15.262282 10.007525 80 C 11.858977 11.462072 12.870470 81 C 17.362435 10.770362 10.289299 82 C 14.811817 4.653233 10.426493 83 C 14.968927 4.524208 3.841123 84 C 17.236676 10.721027 3.658431 85 C 10.507523 7.631361 1.173954 86 C 11.386505 1.785389 3.963331 87 C 11.282346 1.718715 9.968746 88 C 10.310234 7.661313 12.782505 89 H 2.425320 7.692191 3.047205 90 H 3.367902 9.240292 3.180415 91 H 1.949563 8.940209 4.254563 92 H 6.271772 3.256214 4.337985 93 H 7.956789 2.890066 3.813402 94 H 6.655417 3.058451 2.586186 95 H 2.470809 8.047984 11.300907 96 H 2.581055 7.690687 9.539472 97 H 2.618820 9.394540 10.122494 98 H 7.747794 2.594905 9.854926 99 H 6.024391 2.640040 10.364173 100 H 7.206703 3.794964 11.089273 101 H 2.193732 12.968201 10.934684 102 H 1.141388 12.545379 9.534542 103 H 2.270501 13.963283 9.418206 104 H 1.668255 12.022980 4.425586 105 H 2.234040 12.842891 2.906614 106 H 1.723061 13.836911 4.317458 107 H 7.196823 10.444612 0.283067 108 H 8.810327 10.447586 1.033867 109 H 7.760201 11.891567 1.208016 110 H 8.739856 11.108796 13.280466 111 H 7.772564 9.822787 12.486098 112 H 6.975200 11.083245 13.505235 113 H 5.966775 15.456412 11.119938 114 H 4.671456 15.591627 9.873122 115 H 5.552341 17.064956 10.413111 116 H 11.685630 17.552585 9.661843 117 H 13.140708 16.648873 10.232782 118 H 12.036043 17.407918 11.424672 119 H 11.978946 18.110579 3.576576 120 H 12.107419 16.440497 2.901544 121 H 13.288071 17.012473 4.140849 122 H 4.932534 15.322966 3.801691 123 H 5.724062 16.401137 2.603802 124 H 6.030396 16.635909 4.366708 125 H 12.739567 11.480245 0.745784 126 H 10.983151 11.571274 0.536333 127 H 11.695927 10.444967 1.728848 128 H 16.421305 15.304916 3.083530 129 H 17.578272 15.247565 4.466376 130 H 16.049876 16.222061 4.607360 131 H 16.614250 16.313433 9.693684 132 H 17.267408 14.623169 9.585273 133 H 16.473265 15.209046 11.107629 134 H 11.001779 10.782015 12.984379 135 H 11.505090 12.495196 12.791043 136 H 12.508854 11.337259 13.750982 137 H 17.533689 11.817872 9.997581 138 H 18.329394 10.287150 10.499947 139 H 16.709044 10.726710 11.171005 140 H 14.917575 4.347829 9.375388 141 H 14.097372 3.985479 10.931751 142 H 15.780202 4.625691 10.948880 143 H 14.961263 3.559773 4.371578 144 H 15.853110 4.575445 3.186510 145 H 14.041454 4.646235 3.261899 146 H 17.217777 11.792451 3.908279 147 H 17.754876 10.579186 2.698349 148 H 17.743005 10.156752 4.451028 149 H 11.092356 7.261786 0.316704 150 H 10.330025 8.704960 1.019810 151 H 9.547717 7.107937 1.246161 152 H 10.786124 1.416163 3.110430 153 H 11.422686 1.016529 4.749968 154 H 12.391961 2.081344 3.637627 155 H 11.981528 1.534735 10.806762 156 H 11.439175 0.959500 9.185900 157 H 10.242053 1.730587 10.319816 158 H 11.219819 8.191305 12.479462 159 H 10.538921 6.860846 13.498054 160 H 9.613382 8.363104 13.267917 ---------------------------------------------------------------------- Energy is -20.719204261 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.411 4.544 Dihedral: 7 39 9 40 -6.461 -5.496 Dihedral: 40 9 31 10 6.165 5.258 Dihedral: 10 31 23 28 -6.301 -5.341 Dihedral: 28 23 12 14 6.343 4.829 Dihedral: 14 12 6 13 -6.300 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 23 -18978.9016143 -0.0035431 0.006394 0.040759 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.536364Ha -20.3539543Ha 1.40E-02 22.3m 1 Ef -18978.531247Ha -20.3488367Ha 1.09E-02 22.3m 2 Ef -18978.538425Ha -20.3560154Ha 2.37E-03 22.4m 3 Ef -18978.537811Ha -20.3554008Ha 1.12E-03 22.4m 4 Ef -18978.537683Ha -20.3552733Ha 6.23E-04 22.5m 5 Ef -18978.537662Ha -20.3552524Ha 3.64E-04 22.5m 6 Ef -18978.537679Ha -20.3552691Ha 9.06E-05 22.6m 7 Ef -18978.537697Ha -20.3552868Ha 3.93E-05 22.6m 8 Ef -18978.537701Ha -20.3552905Ha 1.89E-05 22.6m 9 Ef -18978.537702Ha -20.3552917Ha 1.06E-05 22.7m 10 Ef -18978.537702Ha -20.3552922Ha 6.33E-06 22.7m 11 Ef -18978.537703Ha -20.3552930Ha 2.38E-06 22.8m 12 Ef -18978.537703Ha -20.3552932Ha 1.22E-06 22.8m 13 Ef -18978.537703Ha -20.3552934Ha 7.76E-07 22.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16533Ha -4.499eV Energy of Lowest Unoccupied Molecular Orbital: -0.11463Ha -3.119eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.040574 20.330860 17.790258 -0.002436 -0.006500 -0.001900 df S 14.422619 22.723706 21.437795 -0.006335 -0.000941 -0.002163 df Au 16.100199 20.041507 8.493949 -0.000356 0.005935 -0.000387 df S 13.317696 18.915420 5.024362 -0.002022 0.004201 0.002674 df Au 18.015875 24.146204 13.219596 0.000293 0.000178 0.000129 df Au 21.772823 26.538752 16.282176 0.003174 0.006036 0.001048 df Au 13.725740 25.258493 10.169689 -0.004712 0.005075 -0.000176 df Au 14.766808 15.486062 13.183435 -0.000408 -0.001226 -0.000163 df Au 10.777523 17.536622 16.246117 -0.007935 -0.001758 0.001163 df Au 16.028898 11.198581 10.171499 -0.000718 -0.006547 0.000580 df Au 23.283080 22.432354 13.344893 -0.002610 -0.002300 -0.002426 df Au 27.320192 20.314199 15.593769 -0.008576 -0.000949 0.000530 df Au 21.939971 26.839868 10.944875 -0.003236 -0.004092 -0.001037 df Au 27.093691 20.163236 10.289155 0.008593 0.000845 -0.001808 df Au 13.495466 20.875633 13.142382 0.001299 -0.000659 0.000563 df S 8.969412 15.735593 19.973522 0.001717 0.000797 -0.002646 df S 29.273333 19.175158 6.459705 -0.001596 -0.000886 0.002224 df Au 23.903568 17.025765 13.307403 -0.000146 -0.000422 -0.000113 df Au 21.281693 20.567729 18.026310 -0.001618 0.004551 0.000579 df S 24.248013 20.698589 21.503300 0.000223 0.004688 -0.003359 df Au 21.078476 21.556748 8.660306 0.004414 -0.005482 0.002292 df S 21.942812 24.055779 4.790658 0.005935 -0.005726 -0.005912 df Au 24.016201 12.592185 16.362299 0.004862 -0.006274 -0.000555 df S 21.128019 31.196582 9.818860 0.000271 -0.001047 0.002335 df S 21.077843 28.949268 20.039132 -0.000879 -0.001465 -0.002418 df Au 19.836916 13.295485 13.144731 0.000460 0.000404 0.000659 df S 26.639044 12.025535 20.028932 0.000700 0.006216 -0.000822 df Au 24.374174 12.310092 11.057544 -0.006358 0.006451 0.000074 df S 28.558046 10.978092 9.754766 0.001368 0.003242 0.002338 df S 31.427252 18.671703 16.713312 -0.001574 -0.000650 -0.001629 df Au 15.925422 10.923950 15.503132 0.001256 0.006655 0.000992 df S 12.371172 8.275109 16.585181 0.000540 0.000872 -0.002580 df S 14.009881 9.864373 6.326518 -0.000193 0.002138 0.000973 df S 13.672795 27.780298 6.406434 0.000806 -0.000856 0.001591 df Au 18.799594 15.852081 17.778470 0.005153 0.001556 -0.001347 df S 17.775290 13.139226 21.414617 0.003647 -0.004259 -0.000695 df Au 20.012002 16.359797 8.588456 -0.003413 -0.000718 -0.000135 df S 21.840639 13.993850 5.072701 -0.002160 -0.003240 0.001613 df Au 13.435564 25.460119 15.487399 0.004194 -0.003712 0.001323 df Au 10.447174 17.415601 10.958337 0.008016 0.001366 -0.000296 df S 7.205813 14.517531 9.546874 0.002304 -0.002672 0.002324 df S 12.918657 29.833874 16.678029 0.000658 -0.000335 -0.002337 df Au 10.589816 11.953878 18.308247 0.000312 0.001516 -0.000434 df Au 10.558989 12.248529 7.780781 0.000720 0.001305 0.000522 df Au 16.986940 29.487604 18.414642 0.001364 -0.001167 -0.000529 df Au 17.376231 29.575713 8.071489 -0.001129 -0.001281 0.000490 df Au 29.198605 15.160886 18.286187 -0.002258 -0.002067 -0.000842 df Au 28.895612 14.995836 7.954859 -0.001467 -0.000278 0.000955 df Au 20.994372 10.063736 6.972057 0.001789 0.003283 -0.002039 df S 19.840914 6.142889 8.882733 0.000341 0.001836 0.002427 df Au 20.917872 6.435979 13.174822 -0.000538 -0.000167 -0.000765 df Au 19.916141 9.777328 19.480993 -0.002632 0.004168 0.002562 df S 22.135525 6.396939 17.445622 -0.000134 0.002622 -0.002601 df Au 25.683812 25.172927 6.943360 -0.005122 0.000665 -0.001759 df S 29.563002 26.082127 9.115282 -0.000134 -0.001708 0.001746 df Au 28.608254 26.827203 13.397537 -0.000335 0.000366 0.000674 df Au 26.353874 24.148940 19.668933 -0.001227 -0.003250 0.001362 df S 28.017466 27.819331 17.694435 -0.001514 -0.002349 -0.001004 df Au 10.194258 21.474599 6.861808 0.002445 -0.003188 -0.001353 df S 7.440685 24.437610 8.803034 0.002462 -0.001067 0.000557 df Au 7.154073 23.334029 13.101544 0.000069 0.000238 0.000193 df Au 10.463173 22.640182 19.467581 0.005000 0.000386 0.001221 df S 6.493591 22.307593 17.373750 0.003342 -0.000264 -0.000473 df Au 18.882250 18.912825 13.240678 0.000271 -0.000476 0.000600 df C 5.287361 16.012599 7.045075 -0.001324 0.000791 -0.000411 df C 13.275212 6.470929 6.720357 0.001133 -0.000708 -0.000057 df C 5.512847 15.793430 19.548968 0.000462 0.000792 0.000220 df C 13.088953 6.136603 19.237266 -0.000390 -0.000748 -0.000075 df C 4.019183 24.489970 18.585560 -0.005124 0.001241 0.001105 df C 4.155040 24.348898 7.574888 -0.004236 0.001909 -0.001339 df C 14.678799 20.406419 2.182774 0.000311 -0.002007 0.000078 df C 14.689367 20.558363 24.162279 0.001823 0.001537 0.000368 df C 10.658270 30.205915 19.301774 -0.000818 0.000730 0.000079 df C 22.847855 31.937318 19.743257 0.000626 -0.000378 0.000004 df C 23.141616 32.244622 7.173051 0.000649 0.001106 -0.000455 df C 11.044985 30.042298 6.754259 -0.000514 -0.000486 0.000008 df C 22.293498 21.600659 2.400683 -0.003215 0.003237 0.002264 df C 31.195269 28.953558 7.902561 0.004645 0.003634 -0.001300 df C 31.145932 28.834533 18.908304 0.002990 0.003222 0.001374 df C 22.421954 21.665575 24.314752 0.000201 -0.002291 0.000026 df C 32.806957 20.348513 19.440941 0.001014 0.000970 0.000209 df C 27.990498 8.809804 19.704713 -0.000875 -0.002101 0.000222 df C 28.285806 8.553263 7.261045 0.000140 -0.001379 -0.000236 df C 32.563431 20.252770 6.910469 -0.000437 0.001212 -0.000213 df C 19.860764 14.412712 2.228092 0.001661 0.001001 -0.000652 df C 21.521340 3.382419 7.497626 0.000568 -0.004800 -0.002010 df C 21.315353 3.258666 18.830689 0.000480 -0.005381 0.001991 df C 19.485956 14.466970 24.147607 -0.002021 0.000501 0.000694 df H 4.585060 14.547200 5.754494 -0.000894 -0.000271 -0.000526 df H 6.365347 17.450114 6.001361 -0.000014 0.001630 -0.001060 df H 3.684323 16.898152 8.024555 -0.000676 -0.000900 0.000947 df H 11.855457 6.158708 8.194324 -0.000752 -0.001117 -0.000516 df H 15.032394 5.473822 7.206132 0.000401 -0.002645 -0.000117 df H 12.564102 5.777234 4.901090 0.001154 -0.000748 0.000880 df H 4.661989 15.197038 21.341552 -0.000245 0.001297 -0.001144 df H 4.886478 14.535981 18.029987 -0.001591 -0.000297 0.000936 df H 4.951819 17.747479 19.128409 -0.001485 0.000456 0.000211 df H 14.643991 4.905081 18.630333 0.000072 -0.000613 -0.000261 df H 11.393262 4.993883 19.600320 -0.000463 -0.000550 0.000106 df H 13.623488 7.169786 20.950316 -0.001074 -0.000469 0.001333 df H 4.146583 24.505343 20.659709 -0.000593 -0.001031 0.002186 df H 2.164326 23.718301 18.017414 -0.005424 -0.001899 0.000980 df H 4.310659 26.386838 17.796940 0.001922 0.001015 -0.002853 df H 3.160929 22.706414 8.359207 0.001009 -0.002065 0.002892 df H 4.229014 24.269201 5.499384 -0.000737 0.001389 -0.002341 df H 3.250904 26.134002 8.156113 -0.001108 0.004282 -0.000987 df H 13.604262 19.761196 0.530259 0.002865 -0.000730 -0.000973 df H 16.633319 19.745173 1.966596 0.000961 0.000468 -0.003686 df H 14.662061 22.471777 2.292180 0.000322 -0.001152 -0.001104 df H 16.498993 20.984433 25.088220 -0.000237 -0.001166 0.003310 df H 14.667396 18.571046 23.584762 0.002283 -0.000161 0.001492 df H 13.178671 20.931868 25.526344 0.002994 -0.000271 0.001102 df H 11.272765 29.204549 21.007534 0.000047 0.000942 0.001279 df H 8.829043 29.459821 18.664946 -0.000929 0.000223 -0.000159 df H 10.492596 32.237931 19.691637 -0.000165 0.000634 -0.000113 df H 22.079390 33.159616 18.259607 0.000215 0.001583 0.000772 df H 24.828055 31.462257 19.335190 0.001499 0.000874 0.000562 df H 22.735761 32.901894 21.575389 0.001316 -0.000223 -0.000680 df H 22.638717 34.214697 6.746185 0.000064 0.001040 -0.000175 df H 22.881367 31.065968 5.489611 -0.000447 0.000665 -0.001352 df H 25.111498 32.144552 7.817902 0.000589 0.000387 0.000598 df H 9.327094 28.957724 7.184439 -0.001441 0.000409 -0.000172 df H 10.819044 31.006144 4.933131 -0.000779 -0.000916 0.000652 df H 11.401120 31.428994 8.249521 -0.000814 0.001196 -0.000573 df H 24.086891 21.706502 1.402498 -0.006950 -0.002077 0.000802 df H 20.774056 21.868088 1.020074 0.002850 -0.002070 -0.000676 df H 22.113821 19.749792 3.274131 -0.000734 0.004661 -0.001740 df H 31.032757 28.922064 5.830808 0.000520 -0.001170 -0.002247 df H 33.209452 28.824119 8.440058 0.005931 -0.000063 -0.000958 df H 30.313239 30.649784 8.707498 -0.002230 0.000185 0.002903 df H 31.408798 30.818447 18.322464 -0.000098 0.004602 0.000816 df H 32.625513 27.618486 18.116278 -0.000922 -0.002045 -0.002485 df H 31.122944 28.737865 20.984339 0.000670 0.001505 0.002375 df H 20.805253 20.381097 24.524664 -0.001029 0.000169 0.003696 df H 21.743640 23.613382 24.160603 0.000367 -0.000860 0.000836 df H 23.624893 21.445424 25.993039 -0.002390 -0.001779 0.001764 df H 33.124342 22.326648 18.893058 0.001210 0.001098 0.000739 df H 34.627602 19.444447 19.856254 0.000343 0.000082 -0.000593 df H 31.575260 20.273056 21.105014 0.000685 -0.000222 0.001122 df H 28.205255 8.229544 17.722721 -0.000067 -0.002748 -0.001803 df H 26.656005 7.532417 20.650745 0.000054 -0.001105 0.001198 df H 29.818625 8.739615 20.680651 -0.000394 -0.001909 0.000167 df H 28.268797 6.725319 8.246344 0.001298 -0.000336 0.000669 df H 29.946798 8.643319 6.019560 0.000291 -0.000994 -0.000707 df H 26.544689 8.786569 6.155190 -0.000929 -0.000634 -0.000934 df H 32.529902 22.275981 7.385111 0.001970 0.001691 -0.000051 df H 33.558626 19.980990 5.113145 0.000171 0.001596 0.001014 df H 33.520687 19.192422 8.408227 0.001325 0.000037 -0.000655 df H 20.936143 13.717248 0.593952 -0.000251 0.002700 -0.001853 df H 19.521930 16.437895 1.936841 -0.000278 0.000310 -0.003462 df H 18.046037 13.427837 2.374403 0.000493 0.000485 -0.001351 df H 20.394507 2.687111 5.885107 -0.002404 -0.003862 -0.002610 df H 21.588882 1.914522 8.969806 -0.001956 -0.002004 0.002741 df H 23.422133 3.949457 6.885668 0.001165 0.003246 -0.001370 df H 22.627122 2.904650 20.414486 0.003656 -0.002809 0.002516 df H 21.617397 1.814550 17.362318 0.002149 -0.002919 -0.002586 df H 19.347069 3.281242 19.490160 -0.002460 0.002937 0.001414 df H 21.208943 15.460076 23.574294 -0.001208 0.001833 0.000886 df H 19.925636 12.969107 25.508867 -0.001119 0.002160 0.001637 df H 18.185461 15.798939 25.068229 0.000450 -0.000177 0.002828 df binding energy -20.7230707Ha -563.90369eV -13004.183kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -26.6273741Ha Electrostatic = -6.2859005Ha Exchange-correlation = 7.2520589Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3677773Ha ===================== Total DFT-D energy = -18978.9054808Ha Total Energy Binding E Time Iter Ef -18978.905481Ha -20.7230707Ha 23.1m 15 Df binding energy extrapolated to T=0K -20.7230707 Ha -563.90369 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 24 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.488306 10.758628 9.414199 2 S 7.632121 12.024868 11.344392 3 Au 8.519859 10.605509 4.494804 4 S 7.047421 10.009609 2.658778 5 Au 9.533590 12.777621 6.995509 6 Au 11.521682 14.043703 8.616156 7 Au 7.263349 13.366219 5.381568 8 Au 7.814258 8.194871 6.976373 9 Au 5.703220 9.279981 8.597075 10 Au 8.482128 5.926034 5.382525 11 Au 12.320875 11.870690 7.061813 12 Au 14.457223 10.749811 8.251867 13 Au 11.610133 14.203047 5.791778 14 Au 14.337364 10.669925 5.444786 15 Au 7.141493 11.046909 6.954649 16 S 4.746409 8.326917 10.569533 17 S 15.490781 10.147056 3.418329 18 Au 12.649224 9.009647 7.041975 19 Au 11.261787 10.883973 9.539113 20 S 12.831496 10.953222 11.379056 21 Au 11.154249 11.407340 4.582837 22 S 11.611636 12.729770 2.535107 23 Au 12.708826 6.663497 8.658556 24 S 11.180466 16.508520 5.195917 25 S 11.153914 15.319293 10.604252 26 Au 10.497244 7.035668 6.955892 27 S 14.096775 6.363639 10.598854 28 Au 12.898258 6.514220 5.851401 29 S 15.112267 5.809356 5.162000 30 S 16.630585 9.880640 8.844304 31 Au 8.427371 5.780706 8.203904 32 S 6.546542 4.378999 8.776500 33 S 7.413710 5.220001 3.347849 34 S 7.235331 14.700700 3.390139 35 Au 9.948317 8.388560 9.407961 36 S 9.406278 6.952979 11.332127 37 Au 10.589895 8.657232 4.544815 38 S 11.557568 7.405227 2.684358 39 Au 7.109794 13.472915 8.195579 40 Au 5.528406 9.215939 5.798902 41 S 3.813152 7.682347 5.051988 42 S 6.836259 15.787406 8.825633 43 Au 5.603889 6.325720 9.688307 44 Au 5.587576 6.481642 4.117412 45 Au 8.989102 15.604168 9.744609 46 Au 9.195106 15.650793 4.271248 47 Au 15.451237 8.022796 9.676634 48 Au 15.290900 7.935455 4.209530 49 Au 11.109743 5.325500 3.689453 50 S 10.499359 3.250677 4.700540 51 Au 11.069261 3.405773 6.971815 52 Au 10.539168 5.173939 10.308898 53 S 11.713615 3.385114 9.231826 54 Au 13.591288 13.320939 3.674268 55 S 15.644067 13.802067 4.823599 56 Au 15.138836 14.196345 7.089671 57 Au 13.945869 12.779069 10.408351 58 S 14.826204 14.721356 9.363492 59 Au 5.394569 11.363869 3.631112 60 S 3.937441 12.931826 4.658365 61 Au 3.785772 12.347836 6.933039 62 Au 5.536873 11.980668 10.301800 63 S 3.436260 11.804670 9.193793 64 Au 9.992057 10.008236 7.006665 65 C 2.797951 8.473502 3.728093 66 C 7.024940 3.424268 3.556260 67 C 2.917273 8.357523 10.344868 68 C 6.926376 3.247351 10.179923 69 C 2.126860 12.959534 9.835055 70 C 2.198752 12.884882 4.008458 71 C 7.767686 10.798612 1.155074 72 C 7.773278 10.879017 12.786127 73 C 5.640114 15.984282 10.214059 74 C 12.090564 16.900501 10.447682 75 C 12.246016 17.063119 3.795815 76 C 5.844754 15.897700 3.574200 77 C 11.797211 11.430576 1.270387 78 C 16.507825 15.321563 4.181855 79 C 16.481717 15.258578 10.005843 80 C 11.865187 11.464929 12.866813 81 C 17.360694 10.767970 10.287703 82 C 14.811934 4.661947 10.427285 83 C 14.968204 4.526192 3.842380 84 C 17.231826 10.717304 3.656863 85 C 10.509864 7.626879 1.179056 86 C 11.388603 1.789899 3.967573 87 C 11.279599 1.724412 9.964772 88 C 10.311524 7.655591 12.778363 89 H 2.426309 7.698047 3.045147 90 H 3.368397 9.234203 3.175783 91 H 1.949660 8.942117 4.246412 92 H 6.273638 3.259048 4.336249 93 H 7.954800 2.896622 3.813321 94 H 6.648637 3.057181 2.593545 95 H 2.467018 8.041926 11.293463 96 H 2.585813 7.692110 9.541058 97 H 2.620390 9.391561 10.122318 98 H 7.749266 2.595657 9.858748 99 H 6.029055 2.642649 10.372043 100 H 7.209239 3.794087 11.086430 101 H 2.194277 12.967669 10.932647 102 H 1.145312 12.551184 9.534405 103 H 2.281103 13.963313 9.417735 104 H 1.672691 12.015717 4.423502 105 H 2.237898 12.842708 2.910149 106 H 1.720304 13.829518 4.316029 107 H 7.199065 10.457175 0.280601 108 H 8.801973 10.448696 1.040678 109 H 7.758828 11.891552 1.212970 110 H 8.730891 11.104484 13.276114 111 H 7.761652 9.827375 12.480518 112 H 6.973852 11.076668 13.507959 113 H 5.965291 15.454382 11.116708 114 H 4.672129 15.589466 9.877064 115 H 5.552443 17.059578 10.420365 116 H 11.683910 17.547313 9.662568 117 H 13.138441 16.649110 10.231742 118 H 12.031246 17.410933 11.417204 119 H 11.979893 18.105638 3.569927 120 H 12.108298 16.439403 2.904977 121 H 13.288432 17.010164 4.137056 122 H 4.935685 15.323768 3.801841 123 H 5.725192 16.407745 2.610500 124 H 6.033213 16.631507 4.365459 125 H 12.746234 11.486586 0.742170 126 H 10.993157 11.572094 0.539800 127 H 11.702130 10.451140 1.732596 128 H 16.421828 15.304897 3.085531 129 H 17.573685 15.253067 4.466286 130 H 16.041075 16.219167 4.607810 131 H 16.620820 16.308420 9.695831 132 H 17.264678 14.615073 9.586722 133 H 16.469553 15.207423 11.104434 134 H 11.009666 10.785212 12.977893 135 H 11.506239 12.495664 12.785241 136 H 12.501755 11.348430 13.754924 137 H 17.528647 11.814753 9.997776 138 H 18.324138 10.289558 10.507477 139 H 16.708908 10.728039 11.168292 140 H 14.925578 4.354887 9.378460 141 H 14.105751 3.985984 10.927904 142 H 15.779337 4.624805 10.943729 143 H 14.959203 3.558886 4.363777 144 H 15.847163 4.573847 3.185414 145 H 14.046844 4.649652 3.257186 146 H 17.214083 11.787941 3.908033 147 H 17.758460 10.573485 2.705760 148 H 17.738384 10.156193 4.449442 149 H 11.078930 7.258855 0.314306 150 H 10.330560 8.698559 1.024932 151 H 9.549552 7.105705 1.256480 152 H 10.792308 1.421958 3.114264 153 H 11.424345 1.013121 4.746617 154 H 12.394459 2.089963 3.643739 155 H 11.973757 1.537075 10.802881 156 H 11.439434 0.960218 9.187743 157 H 10.238028 1.736358 10.313748 158 H 11.223289 8.181120 12.474979 159 H 10.544192 6.862956 13.498711 160 H 9.623332 8.360439 13.265535 ---------------------------------------------------------------------- Energy is -20.723070741 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.529 4.544 Dihedral: 7 39 9 40 -6.634 -5.496 Dihedral: 40 9 31 10 6.325 5.258 Dihedral: 10 31 23 28 -6.428 -5.341 Dihedral: 28 23 12 14 6.360 4.829 Dihedral: 14 12 6 13 -6.409 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 24 -18978.9054808 -0.0038665 0.006950 0.055956 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.541259Ha -20.3588491Ha 1.40E-02 23.2m 1 Ef -18978.536218Ha -20.3538077Ha 1.09E-02 23.2m 2 Ef -18978.543440Ha -20.3610299Ha 2.41E-03 23.3m 3 Ef -18978.542778Ha -20.3603684Ha 1.10E-03 23.3m 4 Ef -18978.542641Ha -20.3602308Ha 5.85E-04 23.4m 5 Ef -18978.542621Ha -20.3602108Ha 3.27E-04 23.4m 6 Ef -18978.542639Ha -20.3602290Ha 9.17E-05 23.5m 7 Ef -18978.542657Ha -20.3602466Ha 4.07E-05 23.5m 8 Ef -18978.542661Ha -20.3602512Ha 2.12E-05 23.6m 9 Ef -18978.542663Ha -20.3602525Ha 1.13E-05 23.6m 10 Ef -18978.542663Ha -20.3602531Ha 6.08E-06 23.6m 11 Ef -18978.542663Ha -20.3602532Ha 2.62E-06 23.7m 12 Ef -18978.542663Ha -20.3602532Ha 1.52E-06 23.7m 13 Ef -18978.542663Ha -20.3602533Ha 9.99E-07 23.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16606Ha -4.519eV Energy of Lowest Unoccupied Molecular Orbital: -0.11462Ha -3.119eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.062509 20.386816 17.789360 -0.002658 -0.006498 -0.002209 df S 14.414195 22.757664 21.453219 -0.006503 -0.000115 -0.002011 df Au 16.086637 19.993613 8.482791 -0.000244 0.006245 -0.000393 df S 13.292341 18.887777 5.007894 -0.001396 0.002644 0.001980 df Au 18.017060 24.135211 13.214735 0.000502 -0.000577 -0.000161 df Au 21.757645 26.549958 16.302302 0.003307 0.006514 0.001065 df Au 13.734137 25.267341 10.145849 -0.004959 0.005650 -0.000169 df Au 14.773287 15.495148 13.184388 -0.000007 -0.000936 -0.000212 df Au 10.783519 17.529293 16.277086 -0.008322 -0.001803 0.001469 df Au 16.006599 11.198653 10.149055 -0.001137 -0.007103 0.000262 df Au 23.300227 22.441447 13.366320 -0.002303 -0.002542 -0.001586 df Au 27.344086 20.301926 15.572538 -0.008975 -0.000863 0.000155 df Au 21.926624 26.850685 10.968220 -0.003562 -0.004662 -0.000766 df Au 27.111184 20.144102 10.272362 0.009302 0.000660 -0.002050 df Au 13.492654 20.878604 13.143190 0.001773 -0.000328 0.000829 df S 8.973364 15.710626 20.008075 0.002135 -0.000724 -0.001767 df S 29.275968 19.145936 6.427908 -0.001439 -0.002841 0.001364 df Au 23.890952 17.038873 13.308434 -0.000761 0.000688 -0.000104 df Au 21.309457 20.525359 18.042613 -0.001636 0.004754 0.000807 df S 24.280912 20.684466 21.521220 0.000140 0.003743 -0.002677 df Au 21.037785 21.595586 8.689184 0.004266 -0.005441 0.002673 df S 21.945598 24.072820 4.795458 0.007315 -0.002491 -0.002749 df Au 24.025340 12.594950 16.381534 0.005235 -0.006898 0.000054 df S 21.110977 31.211768 9.814699 -0.000985 -0.000726 0.001367 df S 21.057710 28.954378 20.070346 -0.002186 -0.000866 -0.001489 df Au 19.826126 13.301849 13.135048 -0.000655 0.000810 0.000368 df S 26.658076 12.039521 20.061445 0.002991 0.006681 -0.000068 df Au 24.383828 12.310456 11.070554 -0.006313 0.006100 -0.000518 df S 28.575031 10.983994 9.744646 0.002397 0.004121 0.000674 df S 31.445488 18.639984 16.718607 -0.001451 -0.002173 -0.000960 df Au 15.910254 10.912880 15.475452 0.001449 0.006721 0.000739 df S 12.348474 8.274931 16.590333 -0.000573 0.001657 -0.001642 df S 13.982762 9.878293 6.297929 -0.001781 0.003132 0.000572 df S 13.692530 27.792792 6.375561 0.002242 -0.000096 0.000931 df Au 18.744918 15.853012 17.774630 0.005239 0.001600 -0.001535 df S 17.748151 13.127255 21.422272 0.002527 -0.004514 -0.000694 df Au 20.058713 16.373842 8.577135 -0.003427 -0.000915 -0.000341 df S 21.876150 13.992373 5.062544 -0.001179 -0.002065 0.001351 df Au 13.438434 25.479432 15.458344 0.004316 -0.004257 0.000890 df Au 10.438687 17.397861 10.982313 0.008468 0.001338 -0.000232 df S 7.197107 14.495519 9.536366 0.002515 -0.003948 0.000401 df S 12.931350 29.854981 16.683429 0.001956 0.000475 -0.001335 df Au 10.581400 11.941329 18.324184 0.000342 0.001191 -0.000547 df Au 10.544030 12.241558 7.773305 0.000872 0.001066 0.000941 df Au 16.980981 29.499008 18.429879 0.001036 -0.001080 -0.000750 df Au 17.379382 29.588587 8.055436 -0.000966 -0.001153 0.000569 df Au 29.204972 15.163369 18.310313 -0.002378 -0.001703 -0.000574 df Au 28.906784 14.987808 7.942375 -0.001414 -0.000032 0.001235 df Au 20.997060 10.069171 6.987541 0.001586 0.002919 -0.001937 df S 19.826153 6.139506 8.882836 -0.000257 0.001134 0.000133 df Au 20.926465 6.402073 13.181293 -0.000099 -0.001736 -0.000086 df Au 19.898761 9.780974 19.464957 -0.002770 0.003946 0.002392 df S 22.149068 6.403744 17.454156 0.000334 0.001914 -0.000673 df Au 25.657594 25.168032 6.949543 -0.007502 -0.000076 -0.002624 df S 29.555577 26.068893 9.097449 0.000101 -0.001962 -0.000565 df Au 28.625880 26.840822 13.391792 0.000694 0.001072 0.000415 df Au 26.358724 24.144876 19.662383 -0.001147 -0.003130 0.001521 df S 28.008806 27.831385 17.698803 -0.001608 -0.001313 0.001164 df Au 10.189190 21.470744 6.867372 0.001955 -0.002691 -0.001547 df S 7.444869 24.451941 8.800098 0.002129 -0.000245 -0.001212 df Au 7.126561 23.342579 13.104565 -0.001201 0.000783 0.000075 df Au 10.472875 22.647861 19.458974 0.005370 0.000322 0.001308 df S 6.494876 22.294802 17.387460 0.002743 -0.000331 0.001889 df Au 18.882283 18.918976 13.237256 0.000336 -0.000206 0.000428 df C 5.292010 16.009037 7.046780 -0.001252 0.000662 0.000563 df C 13.270884 6.483828 6.716370 0.001064 -0.000999 -0.000663 df C 5.519432 15.789021 19.552995 -0.000296 0.000867 0.000843 df C 13.090408 6.139704 19.234734 -0.000902 -0.000991 -0.000351 df C 4.037842 24.486420 18.582067 -0.004531 -0.000036 0.000399 df C 4.167961 24.339709 7.580108 -0.003215 0.002452 -0.000842 df C 14.664040 20.410744 2.188702 -0.000316 -0.001991 -0.001200 df C 14.671379 20.562857 24.156676 0.002302 0.001448 0.001589 df C 10.661659 30.203706 19.299026 -0.000847 0.001457 -0.000162 df C 22.840891 31.930341 19.743971 0.000886 -0.000117 0.000409 df C 23.139252 32.241391 7.177025 0.000461 0.001697 -0.000121 df C 11.053928 30.039849 6.750026 -0.000888 -0.000236 -0.000582 df C 22.317929 21.598511 2.392608 -0.002946 0.000424 -0.001394 df C 31.179788 28.944101 7.906447 0.004776 0.002417 -0.000593 df C 31.137922 28.823017 18.903610 0.001991 0.003446 0.000950 df C 22.434725 21.674425 24.309393 0.000858 -0.002237 0.001009 df C 32.803001 20.342364 19.438371 0.001798 0.000883 0.000473 df C 27.993349 8.829650 19.707211 -0.001687 -0.001459 0.000428 df C 28.284774 8.558399 7.262649 0.000017 -0.001489 0.000384 df C 32.555374 20.243010 6.906511 0.000109 0.001383 -0.000851 df C 19.863734 14.402110 2.237648 0.002189 0.000675 -0.001809 df C 21.523712 3.398392 7.509021 -0.000641 -0.003896 -0.001667 df C 21.310391 3.278219 18.819899 0.001511 -0.003822 0.001437 df C 19.491431 14.454498 24.140098 -0.002252 0.000930 0.001731 df H 4.587457 14.559107 5.749936 -0.000020 0.001808 0.000532 df H 6.367744 17.434459 5.993927 -0.001420 0.000157 -0.000852 df H 3.686553 16.903006 8.006013 0.000023 -0.001312 -0.000511 df H 11.860140 6.167796 8.192620 0.000240 -0.001427 -0.001860 df H 15.027886 5.493131 7.205678 -0.000477 -0.002538 0.000126 df H 12.548130 5.774381 4.914667 0.001361 -0.000125 0.003063 df H 4.653081 15.182544 21.328105 0.000536 0.001389 -0.003193 df H 4.899888 14.538633 18.030692 -0.001501 0.000606 0.002209 df H 4.958766 17.740508 19.128186 -0.001826 -0.000194 -0.000106 df H 14.646492 4.908063 18.637796 -0.000263 -0.000293 0.000847 df H 11.403783 4.999279 19.617375 0.001023 0.000563 0.000222 df H 13.630582 7.170058 20.942431 -0.001446 -0.001704 0.000129 df H 4.148056 24.506052 20.652580 -0.001041 -0.001019 0.000469 df H 2.179917 23.734688 18.016156 -0.004000 -0.000840 0.001854 df H 4.332826 26.383508 17.799386 0.001413 0.000570 -0.002451 df H 3.172239 22.693944 8.351115 0.000714 -0.001410 0.002282 df H 4.237606 24.266813 5.509671 -0.000978 0.001578 -0.000268 df H 3.245444 26.111622 8.153995 -0.000647 0.002476 -0.001891 df H 13.605362 19.789106 0.524498 0.003999 0.000260 0.000560 df H 16.614670 19.746431 1.986191 -0.000392 0.000889 -0.003046 df H 14.658179 22.473800 2.306618 0.000590 -0.001849 -0.001902 df H 16.480300 20.976154 25.075280 -0.002155 -0.001354 0.002153 df H 14.640569 18.581347 23.568323 0.002026 0.000596 0.002241 df H 13.170858 20.918604 25.532077 0.003980 -0.001175 0.000649 df H 11.270852 29.198108 20.998778 -0.000866 0.001861 0.000040 df H 8.832489 29.455103 18.672547 -0.000461 0.000328 0.001024 df H 10.492135 32.225997 19.707817 0.000116 -0.001350 -0.000076 df H 22.074259 33.145470 18.258791 0.000937 0.001084 0.002017 df H 24.820228 31.460291 19.332618 0.001243 0.001503 0.000254 df H 22.724464 32.909500 21.561240 0.000929 -0.001103 -0.002696 df H 22.641444 34.203354 6.731682 0.000378 -0.000747 -0.000182 df H 22.882952 31.061565 5.498942 0.000041 0.001815 -0.000245 df H 25.110654 32.139150 7.809903 0.000147 0.000292 -0.000516 df H 9.337014 28.957881 7.184530 -0.001396 0.001068 0.000142 df H 10.821626 31.022099 4.945745 -0.000366 -0.001365 0.002524 df H 11.409551 31.417764 8.248896 -0.001360 0.000546 -0.001713 df H 24.112717 21.721808 1.392007 -0.005702 -0.001449 -0.000206 df H 20.790804 21.872210 1.025964 0.003261 -0.001790 0.000232 df H 22.129484 19.755629 3.285036 -0.001562 0.004208 -0.000924 df H 31.033332 28.924001 5.838106 0.000980 -0.001016 -0.000441 df H 33.191354 28.837233 8.440816 0.004496 0.000844 -0.001935 df H 30.296121 30.640617 8.704892 -0.001504 -0.000015 0.002455 df H 31.424152 30.801175 18.326481 0.000187 0.002948 0.001706 df H 32.618100 27.603069 18.122500 -0.000899 -0.001384 -0.002024 df H 31.114866 28.732557 20.974723 0.000696 0.001773 0.000411 df H 20.823269 20.387272 24.505806 0.000095 0.000944 0.003151 df H 21.745867 23.616048 24.144721 0.000300 -0.001422 0.001521 df H 23.612584 21.471917 26.001110 -0.003697 -0.001403 0.000493 df H 33.111752 22.317757 18.891550 0.000723 -0.000115 0.001712 df H 34.616903 19.450126 19.873776 -0.001971 0.001015 -0.000763 df H 31.572553 20.275548 21.097348 0.002252 0.000173 -0.000127 df H 28.221308 8.251233 17.731153 0.000563 -0.003026 0.000336 df H 26.673792 7.536295 20.640608 0.001824 -0.000511 0.000234 df H 29.818972 8.740342 20.670706 -0.002747 -0.002305 -0.001688 df H 28.262468 6.725075 8.228962 0.001408 0.000476 -0.000786 df H 29.935058 8.640856 6.017364 -0.002061 -0.001183 0.000409 df H 26.557068 8.796046 6.147342 0.001195 -0.001080 -0.000533 df H 32.517774 22.263447 7.384182 0.002345 0.001042 0.000215 df H 33.567208 19.967325 5.126727 -0.000765 0.001449 0.003254 df H 33.508034 19.190184 8.407045 0.001048 0.000934 -0.001910 df H 20.907477 13.707300 0.589562 -0.001715 0.003338 -0.000738 df H 19.523366 16.424368 1.952438 -0.000052 -0.000873 -0.003111 df H 18.049200 13.421852 2.400834 0.000803 0.000724 -0.001952 df H 20.412344 2.703268 5.895686 -0.000961 -0.003109 -0.000189 df H 21.595210 1.911104 8.958598 -0.001761 -0.002212 0.001430 df H 23.424375 3.965269 6.902197 0.000618 0.002709 -0.001334 df H 22.604810 2.911714 20.403868 0.001730 -0.002627 -0.000068 df H 21.614687 1.821125 17.369987 0.001908 -0.002670 -0.000898 df H 19.342842 3.292060 19.473400 -0.001428 0.002350 0.001286 df H 21.218005 15.435142 23.560934 -0.001431 0.001436 0.001756 df H 19.938444 12.969707 25.509222 -0.000772 0.003376 0.001348 df H 18.206601 15.794016 25.060186 0.001546 -0.001441 0.002035 df binding energy -20.7276913Ha -564.02942eV -13007.082kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -26.7742400Ha Electrostatic = -6.1565014Ha Exchange-correlation = 7.2645657Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3674378Ha ===================== Total DFT-D energy = -18978.9101013Ha Total Energy Binding E Time Iter Ef -18978.910101Ha -20.7276913Ha 24.0m 15 Df binding energy extrapolated to T=0K -20.7276913 Ha -564.02942 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 25 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.499914 10.788239 9.413724 2 S 7.627663 12.042837 11.352555 3 Au 8.512682 10.580165 4.488900 4 S 7.034004 9.994981 2.650063 5 Au 9.534217 12.771804 6.992937 6 Au 11.513650 14.049633 8.626807 7 Au 7.267792 13.370901 5.368952 8 Au 7.817687 8.199679 6.976878 9 Au 5.706392 9.276102 8.613463 10 Au 8.470327 5.926072 5.370649 11 Au 12.329949 11.875503 7.073152 12 Au 14.469867 10.743316 8.240632 13 Au 11.603070 14.208771 5.804132 14 Au 14.346621 10.659800 5.435900 15 Au 7.140005 11.048481 6.955076 16 S 4.748500 8.313705 10.587818 17 S 15.492175 10.131593 3.401502 18 Au 12.642547 9.016583 7.042520 19 Au 11.276479 10.861552 9.547740 20 S 12.848905 10.945748 11.388539 21 Au 11.132716 11.427892 4.598118 22 S 11.613110 12.738788 2.537647 23 Au 12.713662 6.664960 8.668735 24 S 11.171448 16.516556 5.193715 25 S 11.143260 15.321997 10.620770 26 Au 10.491534 7.039035 6.950768 27 S 14.106846 6.371040 10.616060 28 Au 12.903366 6.514413 5.858285 29 S 15.121255 5.812479 5.156645 30 S 16.640235 9.863855 8.847106 31 Au 8.419344 5.774847 8.189256 32 S 6.534531 4.378905 8.779226 33 S 7.399359 5.227368 3.332720 34 S 7.245775 14.707312 3.373802 35 Au 9.919383 8.389053 9.405929 36 S 9.391917 6.946644 11.336178 37 Au 10.614614 8.664664 4.538824 38 S 11.576360 7.404445 2.678983 39 Au 7.111313 13.483135 8.180204 40 Au 5.523915 9.206552 5.811590 41 S 3.808545 7.670698 5.046428 42 S 6.842976 15.798576 8.828490 43 Au 5.599436 6.319079 9.696740 44 Au 5.579660 6.477954 4.113456 45 Au 8.985948 15.610203 9.752672 46 Au 9.196773 15.657606 4.262753 47 Au 15.454606 8.024109 9.689400 48 Au 15.296811 7.931207 4.202924 49 Au 11.111165 5.328376 3.697647 50 S 10.491548 3.248887 4.700594 51 Au 11.073809 3.387831 6.975240 52 Au 10.529971 5.175869 10.300412 53 S 11.720782 3.388715 9.236342 54 Au 13.577414 13.318349 3.677540 55 S 15.640138 13.795064 4.814163 56 Au 15.148164 14.203551 7.086631 57 Au 13.948436 12.776918 10.404885 58 S 14.821622 14.727735 9.365803 59 Au 5.391887 11.361828 3.634057 60 S 3.939655 12.939410 4.656811 61 Au 3.771213 12.352361 6.934637 62 Au 5.542007 11.984732 10.297246 63 S 3.436940 11.797901 9.201048 64 Au 9.992074 10.011491 7.004854 65 C 2.800411 8.471617 3.728995 66 C 7.022649 3.431094 3.554150 67 C 2.920758 8.355190 10.346999 68 C 6.927146 3.248991 10.178583 69 C 2.136734 12.957656 9.833206 70 C 2.205590 12.880019 4.011220 71 C 7.759876 10.800901 1.158211 72 C 7.763760 10.881395 12.783162 73 C 5.641907 15.983113 10.212605 74 C 12.086879 16.896809 10.448059 75 C 12.244765 17.061409 3.797918 76 C 5.849487 15.896404 3.571960 77 C 11.810140 11.429440 1.266113 78 C 16.499633 15.316558 4.183912 79 C 16.477479 15.252484 10.003360 80 C 11.871945 11.469612 12.863977 81 C 17.358601 10.764715 10.286343 82 C 14.813442 4.672450 10.428607 83 C 14.967658 4.528910 3.843228 84 C 17.227562 10.712139 3.654768 85 C 10.511435 7.621268 1.184112 86 C 11.389858 1.798352 3.973603 87 C 11.276973 1.734759 9.959061 88 C 10.314421 7.648991 12.774390 89 H 2.427578 7.704348 3.042735 90 H 3.369665 9.225918 3.171850 91 H 1.950840 8.944686 4.236599 92 H 6.276116 3.263857 4.335348 93 H 7.952415 2.906840 3.813081 94 H 6.640185 3.055671 2.600730 95 H 2.462304 8.034256 11.286347 96 H 2.592909 7.693513 9.541431 97 H 2.624066 9.387873 10.122200 98 H 7.750590 2.597235 9.862697 99 H 6.034622 2.645504 10.381068 100 H 7.212993 3.794231 11.082257 101 H 2.195057 12.968044 10.928875 102 H 1.153563 12.559856 9.533739 103 H 2.292833 13.961551 9.419030 104 H 1.678676 12.009118 4.419220 105 H 2.242445 12.841444 2.915592 106 H 1.717415 13.817675 4.314908 107 H 7.199647 10.471944 0.277553 108 H 8.792105 10.449361 1.051047 109 H 7.756774 11.892623 1.220610 110 H 8.720999 11.100103 13.269267 111 H 7.747456 9.832825 12.471820 112 H 6.969718 11.069648 13.510993 113 H 5.964278 15.450973 11.112075 114 H 4.673952 15.586969 9.881086 115 H 5.552199 17.053263 10.428928 116 H 11.681195 17.539827 9.662136 117 H 13.134299 16.648069 10.230381 118 H 12.025269 17.414957 11.409717 119 H 11.981336 18.099636 3.562253 120 H 12.109137 16.437072 2.909915 121 H 13.287986 17.007306 4.132823 122 H 4.940935 15.323851 3.801890 123 H 5.726558 16.416188 2.617175 124 H 6.037674 16.625565 4.365128 125 H 12.759900 11.494686 0.736618 126 H 11.002019 11.574275 0.542917 127 H 11.710418 10.454229 1.738366 128 H 16.422132 15.305922 3.089393 129 H 17.564108 15.260006 4.466687 130 H 16.032017 16.214316 4.606430 131 H 16.628945 16.299280 9.697956 132 H 17.260755 14.606915 9.590014 133 H 16.465278 15.204615 11.099346 134 H 11.019199 10.788480 12.967914 135 H 11.507417 12.497075 12.776836 136 H 12.495241 11.362449 13.759195 137 H 17.521985 11.810049 9.996978 138 H 18.318476 10.292563 10.516749 139 H 16.707475 10.729358 11.164236 140 H 14.934073 4.366364 9.382922 141 H 14.115163 3.988036 10.922539 142 H 15.779520 4.625190 10.938466 143 H 14.955854 3.558757 4.354579 144 H 15.840950 4.572544 3.184252 145 H 14.053395 4.654667 3.253033 146 H 17.207665 11.781309 3.907541 147 H 17.763001 10.566253 2.712947 148 H 17.731688 10.155008 4.448817 149 H 11.063761 7.253591 0.311983 150 H 10.331320 8.691401 1.033186 151 H 9.551225 7.102538 1.270467 152 H 10.801747 1.430508 3.119863 153 H 11.427693 1.011313 4.740686 154 H 12.395645 2.098330 3.652485 155 H 11.961950 1.540813 10.797262 156 H 11.438000 0.963698 9.191801 157 H 10.235791 1.742083 10.304879 158 H 11.228084 8.167925 12.467909 159 H 10.550970 6.863273 13.498899 160 H 9.634518 8.357834 13.261279 ---------------------------------------------------------------------- Energy is -20.727691285 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.647 4.544 Dihedral: 7 39 9 40 -6.842 -5.496 Dihedral: 40 9 31 10 6.529 5.258 Dihedral: 10 31 23 28 -6.590 -5.341 Dihedral: 28 23 12 14 6.404 4.829 Dihedral: 14 12 6 13 -6.529 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 25 -18978.9101013 -0.0046205 0.007502 0.068853 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.546312Ha -20.3639019Ha 1.40E-02 24.1m 1 Ef -18978.541217Ha -20.3588066Ha 1.09E-02 24.1m 2 Ef -18978.548491Ha -20.3660813Ha 2.44E-03 24.2m 3 Ef -18978.547808Ha -20.3653984Ha 1.12E-03 24.2m 4 Ef -18978.547663Ha -20.3652533Ha 5.89E-04 24.3m 5 Ef -18978.547639Ha -20.3652293Ha 2.99E-04 24.3m 6 Ef -18978.547657Ha -20.3652471Ha 9.17E-05 24.4m 7 Ef -18978.547674Ha -20.3652638Ha 4.24E-05 24.4m 8 Ef -18978.547680Ha -20.3652695Ha 2.21E-05 24.5m 9 Ef -18978.547681Ha -20.3652711Ha 1.16E-05 24.5m 10 Ef -18978.547682Ha -20.3652719Ha 6.12E-06 24.6m 11 Ef -18978.547682Ha -20.3652719Ha 2.67E-06 24.6m 12 Ef -18978.547682Ha -20.3652718Ha 1.55E-06 24.7m 13 Ef -18978.547682Ha -20.3652719Ha 9.69E-07 24.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16686Ha -4.541eV Energy of Lowest Unoccupied Molecular Orbital: -0.11450Ha -3.116eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.088900 20.455670 17.789590 -0.003113 -0.006217 -0.002249 df S 14.415035 22.792252 21.471297 -0.004282 0.000643 -0.001012 df Au 16.071169 19.933913 8.474681 -0.000270 0.006471 -0.000189 df S 13.267304 18.856247 4.987490 0.000040 0.000122 0.000533 df Au 18.017543 24.125436 13.209882 0.000759 -0.001227 -0.000579 df Au 21.741480 26.561017 16.321918 0.003493 0.006686 0.000629 df Au 13.742361 25.275309 10.120794 -0.005197 0.006066 0.000109 df Au 14.779287 15.505437 13.185853 0.000280 -0.000595 -0.000227 df Au 10.790227 17.523142 16.307657 -0.008483 -0.001592 0.001226 df Au 15.981259 11.198548 10.124858 -0.001646 -0.007665 -0.000105 df Au 23.321447 22.454821 13.392247 -0.001653 -0.002364 -0.000315 df Au 27.368849 20.287602 15.547291 -0.009608 -0.000782 -0.000685 df Au 21.912099 26.858273 10.996064 -0.004007 -0.005983 0.000021 df Au 27.127887 20.124954 10.257689 0.009736 0.000591 -0.001756 df Au 13.488305 20.882017 13.142592 0.002092 0.000096 0.000936 df S 8.973707 15.689553 20.046933 0.001829 -0.001463 -0.000223 df S 29.280326 19.123500 6.393044 -0.000823 -0.003537 -0.000049 df Au 23.879260 17.050947 13.309762 -0.001233 0.001585 -0.000127 df Au 21.341661 20.474117 18.055371 -0.001766 0.005106 0.000769 df S 24.315019 20.665638 21.543966 -0.000379 0.001535 -0.001014 df Au 20.990028 21.644556 8.718193 0.004237 -0.004730 0.002700 df S 21.934461 24.095689 4.808539 0.005841 0.001648 0.001123 df Au 24.035216 12.598706 16.402468 0.005634 -0.007368 0.000792 df S 21.098487 31.229009 9.809553 -0.001544 0.000170 0.000043 df S 21.043838 28.959457 20.104526 -0.002245 -0.000146 -0.000079 df Au 19.816032 13.308372 13.124551 -0.001676 0.001058 0.000075 df S 26.669960 12.041480 20.093683 0.004217 0.004626 0.000770 df Au 24.394415 12.313334 11.086587 -0.006249 0.005978 -0.000757 df S 28.586929 10.980427 9.735222 0.002832 0.003197 -0.001092 df S 31.467718 18.613499 16.724492 -0.000713 -0.002602 -0.000082 df Au 15.895740 10.903785 15.443071 0.001913 0.007110 0.000110 df S 12.328075 8.269333 16.596875 -0.001498 0.001466 -0.000342 df S 13.960642 9.886409 6.267409 -0.002291 0.002951 -0.000015 df S 13.706751 27.803549 6.341834 0.002538 0.000377 -0.000135 df Au 18.679549 15.850746 17.770758 0.005215 0.001162 -0.001509 df S 17.717384 13.122409 21.430415 0.000540 -0.003126 -0.000182 df Au 20.113185 16.389736 8.568224 -0.003460 -0.001214 -0.000422 df S 21.913756 13.993209 5.049875 0.000134 0.000067 0.000351 df Au 13.444497 25.498465 15.424484 0.004734 -0.005055 -0.000022 df Au 10.430901 17.377869 11.009807 0.009123 0.001221 0.000203 df S 7.182174 14.482157 9.526829 0.001513 -0.003901 -0.001576 df S 12.937982 29.875412 16.689759 0.002175 0.001347 -0.000036 df Au 10.571166 11.924948 18.342573 0.000349 0.000390 -0.000747 df Au 10.524782 12.232845 7.763270 0.000771 0.000706 0.001160 df Au 16.972536 29.514122 18.447932 0.000259 -0.000686 -0.001013 df Au 17.384261 29.605459 8.036912 -0.000376 -0.000617 0.000743 df Au 29.215701 15.167159 18.338099 -0.001678 -0.000796 -0.000516 df Au 28.921580 14.977358 7.926549 -0.001072 0.000151 0.001275 df Au 20.996661 10.068484 7.008842 0.000867 0.001270 -0.001206 df S 19.816834 6.132759 8.884490 0.000252 -0.000382 -0.002643 df Au 20.935862 6.369808 13.188340 0.000339 -0.003104 0.000580 df Au 19.885760 9.778784 19.443031 -0.001760 0.002404 0.001499 df S 22.156887 6.404573 17.462615 -0.000192 -0.000237 0.001792 df Au 25.644106 25.162561 6.962306 -0.007287 -0.000721 -0.002592 df S 29.546555 26.063278 9.081178 0.000121 -0.000522 -0.003017 df Au 28.642100 26.852787 13.384536 0.001592 0.001553 0.000016 df Au 26.366421 24.148082 19.651258 -0.000453 -0.001587 0.001097 df S 28.006723 27.843456 17.699591 -0.000279 -0.000227 0.003411 df Au 10.179325 21.473058 6.877735 0.000475 -0.001082 -0.001143 df S 7.442526 24.462840 8.800852 0.000410 0.000008 -0.002935 df Au 7.100541 23.350285 13.108002 -0.002214 0.001202 -0.000002 df Au 10.473557 22.654927 19.445934 0.003657 -0.000003 0.000722 df S 6.491529 22.287130 17.397275 0.001134 0.000900 0.003974 df Au 18.881831 18.925525 13.233252 0.000342 -0.000008 0.000139 df C 5.297559 16.004531 7.045375 -0.000406 0.000230 0.001437 df C 13.263525 6.496577 6.712905 0.000933 -0.000951 -0.000594 df C 5.524309 15.782370 19.556174 -0.000899 0.001020 0.000678 df C 13.093222 6.143395 19.234502 -0.001060 -0.000853 -0.000610 df C 4.062770 24.481885 18.578739 -0.002820 -0.001491 -0.000458 df C 4.185460 24.328017 7.585806 -0.001266 0.002312 0.000019 df C 14.649492 20.418314 2.193913 -0.000453 -0.001218 -0.002130 df C 14.648979 20.565024 24.151190 0.002051 0.000640 0.002262 df C 10.665486 30.199806 19.298228 -0.000591 0.001567 -0.000449 df C 22.832766 31.925454 19.744241 0.001181 0.000025 0.000241 df C 23.136771 32.236273 7.179542 0.000179 0.001682 0.000296 df C 11.063358 30.039724 6.746291 -0.001165 -0.000119 -0.000588 df C 22.347515 21.595444 2.383726 -0.001596 -0.002354 -0.004366 df C 31.158080 28.930632 7.910488 0.003958 0.000342 0.000442 df C 31.126747 28.807436 18.898277 0.000279 0.002857 0.000189 df C 22.446436 21.686601 24.304809 0.001020 -0.001380 0.001891 df C 32.797371 20.335206 19.437210 0.001696 0.000526 0.000373 df C 28.000962 8.850047 19.709813 -0.002151 -0.000169 0.000052 df C 28.284111 8.564856 7.261380 -0.000091 -0.000777 0.001081 df C 32.549250 20.230679 6.903298 0.000539 0.001428 -0.000692 df C 19.863715 14.390462 2.247601 0.001798 0.000311 -0.002632 df C 21.525932 3.419263 7.522842 -0.001714 -0.002039 -0.000791 df C 21.304553 3.302924 18.807315 0.002272 -0.001256 0.000379 df C 19.500792 14.440335 24.132337 -0.001484 0.001134 0.002400 df H 4.589038 14.567588 5.743224 0.000648 0.003345 0.001251 df H 6.373429 17.418511 5.987277 -0.002692 -0.001294 -0.000353 df H 3.692169 16.907923 7.989678 0.000684 -0.001691 -0.001351 df H 11.863128 6.179534 8.195052 0.000946 -0.001655 -0.002725 df H 15.024578 5.518765 7.204632 -0.001049 -0.001965 0.000382 df H 12.530446 5.773334 4.923999 0.001345 0.000430 0.004028 df H 4.644939 15.165916 21.318933 0.001147 0.001198 -0.003887 df H 4.915743 14.539031 18.026658 -0.001404 0.001128 0.002879 df H 4.970122 17.733934 19.128549 -0.001769 -0.000557 -0.000432 df H 14.649184 4.912822 18.642374 -0.000639 0.000176 0.001593 df H 11.412802 5.005170 19.633422 0.001866 0.001353 0.000119 df H 13.640292 7.173783 20.935611 -0.001721 -0.002614 -0.000918 df H 4.151559 24.507720 20.645030 -0.001608 -0.000829 -0.001484 df H 2.203167 23.752239 18.011750 -0.002098 0.000266 0.002606 df H 4.357737 26.377205 17.803879 0.000679 -0.000946 -0.001726 df H 3.187007 22.682230 8.340711 0.000961 0.000193 0.001338 df H 4.248594 24.262140 5.520315 -0.001321 0.001632 0.001819 df H 3.241936 26.084626 8.154718 -0.000142 0.000667 -0.002584 df H 13.600484 19.816886 0.519072 0.004122 0.000612 0.001273 df H 16.596171 19.745600 2.011450 -0.001314 0.000867 -0.001984 df H 14.652592 22.479735 2.326212 0.000761 -0.002076 -0.002509 df H 16.462564 20.970649 25.056505 -0.002993 -0.000832 0.000904 df H 14.609527 18.590753 23.545809 0.001812 0.001178 0.002621 df H 13.156231 20.907069 25.538668 0.004011 -0.001768 0.000916 df H 11.270991 29.188077 20.991000 -0.001559 0.002585 -0.001063 df H 8.837852 29.449370 18.677086 0.000174 0.000413 0.001828 df H 10.492610 32.215219 19.723414 0.000380 -0.002484 -0.000144 df H 22.066358 33.129874 18.253531 0.001417 0.000758 0.002742 df H 24.809849 31.454705 19.330027 0.000819 0.001709 -0.000076 df H 22.710755 32.917043 21.550715 0.000403 -0.001844 -0.003618 df H 22.642838 34.192080 6.718214 0.000455 -0.001944 -0.000075 df H 22.883955 31.053447 5.507635 0.000430 0.002775 0.000775 df H 25.108497 32.132484 7.804257 -0.000401 0.000173 -0.001345 df H 9.350241 28.955230 7.184018 -0.001129 0.001347 0.000447 df H 10.826081 31.039075 4.954899 0.000054 -0.001584 0.003330 df H 11.421117 31.406421 8.252218 -0.001707 0.000162 -0.002358 df H 24.149271 21.735911 1.376811 -0.002370 -0.001068 -0.002595 df H 20.804453 21.881612 1.031555 0.001681 -0.000734 -0.000169 df H 22.150578 19.757205 3.300661 -0.002478 0.001995 0.000856 df H 31.032166 28.926757 5.845955 0.001486 -0.000678 0.001571 df H 33.165397 28.848636 8.444844 0.002687 0.001814 -0.002857 df H 30.277607 30.627731 8.700171 -0.000242 -0.001067 0.001714 df H 31.438733 30.778579 18.328105 0.000423 0.001147 0.002451 df H 32.608108 27.586855 18.130668 -0.001522 -0.000130 -0.001313 df H 31.104927 28.724328 20.964517 0.000824 0.001990 -0.001590 df H 20.842088 20.391581 24.481187 0.000944 0.001161 0.002184 df H 21.748035 23.622142 24.124067 0.000206 -0.001791 0.002039 df H 23.605436 21.500919 26.007949 -0.004072 -0.001197 -0.000290 df H 33.096371 22.307380 18.885340 0.000144 -0.001114 0.002168 df H 34.607805 19.453807 19.891649 -0.003282 0.001355 -0.000908 df H 31.565424 20.277476 21.090852 0.003401 0.000491 -0.000996 df H 28.236722 8.279407 17.737981 0.000815 -0.002911 0.002481 df H 26.688829 7.545590 20.629431 0.002785 0.000384 -0.000455 df H 29.825181 8.744366 20.664170 -0.004234 -0.002522 -0.003004 df H 28.254008 6.727943 8.214158 0.001440 0.001246 -0.001609 df H 29.927290 8.639768 6.013407 -0.003660 -0.001279 0.001119 df H 26.567281 8.808222 6.139857 0.002979 -0.001407 0.000058 df H 32.499954 22.248636 7.382470 0.002170 0.000397 0.000460 df H 33.575365 19.951004 5.135907 -0.001465 0.001092 0.004218 df H 33.494005 19.185109 8.410074 0.000822 0.001583 -0.002680 df H 20.880861 13.692305 0.587105 -0.002314 0.003414 -0.000250 df H 19.525247 16.412250 1.973391 0.000278 -0.001505 -0.002429 df H 18.050778 13.413470 2.433376 0.001044 0.000824 -0.002410 df H 20.431888 2.725148 5.906929 0.000469 -0.002307 0.002234 df H 21.603563 1.911752 8.945753 -0.001386 -0.001922 -0.000272 df H 23.424604 3.981715 6.923106 -0.001021 0.001784 -0.000892 df H 22.579525 2.923652 20.392955 -0.000247 -0.002382 -0.002689 df H 21.609556 1.833277 17.378051 0.001398 -0.001815 0.001200 df H 19.340549 3.304290 19.452144 0.000789 0.001752 0.000683 df H 21.230011 15.407099 23.542175 -0.001645 0.001069 0.002342 df H 19.952620 12.964344 25.509044 -0.000253 0.003832 0.001582 df H 18.225985 15.789385 25.046876 0.001629 -0.002185 0.001201 df binding energy -20.7324083Ha -564.15778eV -13010.042kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -26.8289670Ha Electrostatic = -6.1167397Ha Exchange-correlation = 7.2745125Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3671364Ha ===================== Total DFT-D energy = -18978.9148184Ha Total Energy Binding E Time Iter Ef -18978.914818Ha -20.7324083Ha 24.9m 15 Df binding energy extrapolated to T=0K -20.7324083 Ha -564.15778 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 26 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.513879 10.824674 9.413846 2 S 7.628108 12.061141 11.362121 3 Au 8.504497 10.548573 4.484608 4 S 7.020755 9.978296 2.639266 5 Au 9.534473 12.766631 6.990368 6 Au 11.505096 14.055485 8.637187 7 Au 7.272144 13.375118 5.355694 8 Au 7.820862 8.205124 6.977653 9 Au 5.709942 9.272848 8.629641 10 Au 8.456918 5.926017 5.357844 11 Au 12.341178 11.882580 7.086872 12 Au 14.482971 10.735737 8.227272 13 Au 11.595384 14.212786 5.818866 14 Au 14.355459 10.649667 5.428135 15 Au 7.137704 11.050287 6.954760 16 S 4.748681 8.302554 10.608380 17 S 15.494481 10.119720 3.383053 18 Au 12.636360 9.022973 7.043223 19 Au 11.293520 10.834436 9.554491 20 S 12.866954 10.935785 11.400576 21 Au 11.107444 11.453806 4.613469 22 S 11.607217 12.750890 2.544569 23 Au 12.718889 6.666948 8.679813 24 S 11.164838 16.525680 5.190992 25 S 11.135919 15.324685 10.638857 26 Au 10.486193 7.042487 6.945213 27 S 14.113135 6.372077 10.633119 28 Au 12.908968 6.515936 5.866769 29 S 15.127551 5.810592 5.151658 30 S 16.651999 9.849839 8.850220 31 Au 8.411663 5.770034 8.172121 32 S 6.523736 4.375942 8.782688 33 S 7.387654 5.231662 3.316570 34 S 7.253300 14.713005 3.355954 35 Au 9.884792 8.387854 9.403880 36 S 9.375636 6.944080 11.340487 37 Au 10.643439 8.673075 4.534109 38 S 11.596260 7.404887 2.672279 39 Au 7.114521 13.493207 8.162285 40 Au 5.519795 9.195972 5.826139 41 S 3.800643 7.663627 5.041381 42 S 6.846485 15.809387 8.831840 43 Au 5.594020 6.310411 9.706472 44 Au 5.569475 6.473343 4.108145 45 Au 8.981479 15.618201 9.762225 46 Au 9.199355 15.666534 4.252951 47 Au 15.460283 8.026115 9.704104 48 Au 15.304641 7.925677 4.194549 49 Au 11.110954 5.328012 3.708920 50 S 10.486617 3.245316 4.701470 51 Au 11.078781 3.370757 6.978969 52 Au 10.523091 5.174710 10.288809 53 S 11.724919 3.389154 9.240818 54 Au 13.570277 13.315454 3.684294 55 S 15.635363 13.792093 4.805553 56 Au 15.156746 14.209883 7.082791 57 Au 13.952509 12.778615 10.398998 58 S 14.820520 14.734122 9.366220 59 Au 5.386667 11.363053 3.639541 60 S 3.938415 12.945177 4.657211 61 Au 3.757445 12.356439 6.936456 62 Au 5.542368 11.988471 10.290345 63 S 3.435169 11.793841 9.206241 64 Au 9.991835 10.014956 7.002735 65 C 2.803348 8.469233 3.728252 66 C 7.018755 3.437841 3.552316 67 C 2.923338 8.351671 10.348682 68 C 6.928634 3.250944 10.178460 69 C 2.149925 12.955256 9.831445 70 C 2.214850 12.873832 4.014235 71 C 7.752177 10.804906 1.160969 72 C 7.751906 10.882542 12.780259 73 C 5.643932 15.981049 10.212183 74 C 12.082579 16.894223 10.448203 75 C 12.243452 17.058701 3.799250 76 C 5.854477 15.896337 3.569984 77 C 11.825795 11.427817 1.261414 78 C 16.488146 15.309431 4.186050 79 C 16.471565 15.244239 10.000537 80 C 11.878143 11.476055 12.861551 81 C 17.355621 10.760928 10.285728 82 C 14.817471 4.683243 10.429984 83 C 14.967307 4.532327 3.842557 84 C 17.224321 10.705614 3.653068 85 C 10.511425 7.615104 1.189379 86 C 11.391033 1.809396 3.980917 87 C 11.273884 1.747832 9.952402 88 C 10.319374 7.641496 12.770283 89 H 2.428414 7.708836 3.039183 90 H 3.372673 9.217479 3.168331 91 H 1.953811 8.947287 4.227955 92 H 6.277697 3.270069 4.336635 93 H 7.950664 2.920405 3.812527 94 H 6.630827 3.055117 2.605668 95 H 2.457996 8.025457 11.281493 96 H 2.601299 7.693724 9.539297 97 H 2.630075 9.384394 10.122392 98 H 7.752015 2.599754 9.865120 99 H 6.039395 2.648622 10.389559 100 H 7.218132 3.796202 11.078648 101 H 2.196910 12.968927 10.924879 102 H 1.165866 12.569144 9.531407 103 H 2.306015 13.958216 9.421407 104 H 1.686492 12.002919 4.413714 105 H 2.248259 12.838972 2.921225 106 H 1.715559 13.803390 4.315291 107 H 7.197066 10.486645 0.274681 108 H 8.782315 10.448922 1.064413 109 H 7.753818 11.895764 1.230978 110 H 8.711614 11.097189 13.259331 111 H 7.731029 9.837803 12.459905 112 H 6.961978 11.063545 13.514481 113 H 5.964351 15.445665 11.107959 114 H 4.676790 15.583936 9.883488 115 H 5.552450 17.047560 10.437181 116 H 11.677014 17.531574 9.659353 117 H 13.128807 16.645113 10.229010 118 H 12.018014 17.418949 11.404147 119 H 11.982074 18.093670 3.555126 120 H 12.109668 16.432777 2.914515 121 H 13.286844 17.003778 4.129835 122 H 4.947935 15.322448 3.801619 123 H 5.728915 16.425171 2.622020 124 H 6.043795 16.619562 4.366886 125 H 12.779244 11.502149 0.728577 126 H 11.009242 11.579251 0.545875 127 H 11.721581 10.455063 1.746635 128 H 16.421515 15.307381 3.093546 129 H 17.550372 15.266041 4.468819 130 H 16.022220 16.207497 4.603932 131 H 16.636661 16.287323 9.698815 132 H 17.255468 14.598335 9.594336 133 H 16.460018 15.200260 11.093945 134 H 11.029158 10.790760 12.954886 135 H 11.508565 12.500299 12.765906 136 H 12.491459 11.377797 13.762814 137 H 17.513845 11.804557 9.993691 138 H 18.313662 10.294511 10.526208 139 H 16.703703 10.730378 11.160798 140 H 14.942230 4.381274 9.386536 141 H 14.123120 3.992954 10.916625 142 H 15.782806 4.627319 10.935008 143 H 14.951377 3.560274 4.346745 144 H 15.836840 4.571968 3.182158 145 H 14.058800 4.661110 3.249072 146 H 17.198235 11.773471 3.906635 147 H 17.767318 10.557616 2.717805 148 H 17.724264 10.152322 4.450420 149 H 11.049676 7.245656 0.310683 150 H 10.332316 8.684989 1.044274 151 H 9.552060 7.098103 1.287687 152 H 10.812089 1.442086 3.125812 153 H 11.432113 1.011656 4.733889 154 H 12.395766 2.107033 3.663550 155 H 11.948570 1.547130 10.791487 156 H 11.435285 0.970128 9.196068 157 H 10.234578 1.748555 10.293632 158 H 11.234438 8.153086 12.457983 159 H 10.558472 6.860436 13.498805 160 H 9.644776 8.355383 13.254236 ---------------------------------------------------------------------- Energy is -20.732408332 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.740 4.544 Dihedral: 7 39 9 40 -7.010 -5.496 Dihedral: 40 9 31 10 6.715 5.258 Dihedral: 10 31 23 28 -6.725 -5.341 Dihedral: 28 23 12 14 6.472 4.829 Dihedral: 14 12 6 13 -6.633 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 26 -18978.9148184 -0.0047170 0.007287 0.071921 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.550560Ha -20.3681502Ha 1.40E-02 25.0m 1 Ef -18978.545202Ha -20.3627923Ha 1.09E-02 25.1m 2 Ef -18978.552496Ha -20.3700862Ha 2.42E-03 25.1m 3 Ef -18978.551830Ha -20.3694199Ha 1.15E-03 25.1m 4 Ef -18978.551696Ha -20.3692860Ha 6.46E-04 25.2m 5 Ef -18978.551665Ha -20.3692549Ha 3.12E-04 25.2m 6 Ef -18978.551682Ha -20.3692716Ha 8.88E-05 25.3m 7 Ef -18978.551698Ha -20.3692875Ha 4.20E-05 25.3m 8 Ef -18978.551704Ha -20.3692935Ha 2.17E-05 25.4m 9 Ef -18978.551705Ha -20.3692951Ha 1.12E-05 25.4m 10 Ef -18978.551706Ha -20.3692961Ha 5.99E-06 25.5m 11 Ef -18978.551706Ha -20.3692962Ha 2.62E-06 25.5m 12 Ef -18978.551706Ha -20.3692962Ha 1.55E-06 25.6m 13 Ef -18978.551706Ha -20.3692963Ha 9.45E-07 25.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16733Ha -4.553eV Energy of Lowest Unoccupied Molecular Orbital: -0.11430Ha -3.110eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.117185 20.527590 17.789751 -0.003621 -0.005714 -0.002053 df S 14.420065 22.820894 21.487103 -0.000991 0.001040 0.000369 df Au 16.055775 19.869118 8.471522 -0.000327 0.006683 0.000059 df S 13.244014 18.830096 4.969258 0.001484 -0.002283 -0.001068 df Au 18.017053 24.119103 13.206265 0.000999 -0.001598 -0.001020 df Au 21.726865 26.571087 16.338916 0.003645 0.006760 0.000132 df Au 13.748430 25.281240 10.097740 -0.005395 0.006344 0.000378 df Au 14.783493 15.515104 13.187608 0.000397 -0.000266 -0.000218 df Au 10.795143 17.518840 16.334064 -0.008523 -0.001318 0.000887 df Au 15.956574 11.197690 10.103173 -0.002187 -0.008198 -0.000532 df Au 23.342565 22.470092 13.417314 -0.000987 -0.001841 0.000899 df Au 27.390926 20.273259 15.523008 -0.010159 -0.000748 -0.001665 df Au 21.898857 26.862345 11.023519 -0.004519 -0.007603 0.001089 df Au 27.141730 20.109010 10.246906 0.009946 0.000590 -0.001224 df Au 13.483348 20.884546 13.140846 0.002180 0.000375 0.000818 df S 8.971234 15.676610 20.081502 0.000961 -0.001249 0.001395 df S 29.284531 19.111628 6.363029 0.000026 -0.002799 -0.001501 df Au 23.870535 17.059312 13.311108 -0.001516 0.001924 -0.000225 df Au 21.374485 20.419956 18.061907 -0.001901 0.005478 0.000635 df S 24.345578 20.649355 21.564444 -0.000919 -0.000863 0.000901 df Au 20.941657 21.695039 8.744889 0.004245 -0.003621 0.002715 df S 21.915469 24.115293 4.823100 0.002320 0.004543 0.003539 df Au 24.044095 12.602175 16.420515 0.005956 -0.007633 0.001450 df S 21.093225 31.243474 9.806078 -0.001247 0.001301 -0.001000 df S 21.038164 28.962493 20.134123 -0.001209 0.000377 0.001273 df Au 19.809216 13.314636 13.115165 -0.002210 0.001143 -0.000173 df S 26.671600 12.034973 20.119480 0.004053 0.001293 0.001468 df Au 24.403001 12.319298 11.103198 -0.006313 0.006198 -0.000515 df S 28.591199 10.970208 9.730239 0.002636 0.001083 -0.002171 df S 31.488742 18.596184 16.729116 0.000349 -0.001922 0.000598 df Au 15.884367 10.898855 15.411290 0.002478 0.007723 -0.000746 df S 12.314830 8.260140 16.601909 -0.001941 0.000374 0.000697 df S 13.947166 9.888464 6.240910 -0.001631 0.001725 -0.000619 df S 13.713178 27.810072 6.312311 0.001693 0.000442 -0.001229 df Au 18.612661 15.846629 17.766314 0.004995 0.000385 -0.001361 df S 17.691496 13.122617 21.436258 -0.001362 -0.000911 0.000608 df Au 20.167713 16.405341 8.563992 -0.003472 -0.001620 -0.000357 df S 21.944895 13.992815 5.039227 0.001249 0.002147 -0.000965 df Au 13.453245 25.514439 15.391853 0.005390 -0.005787 -0.001143 df Au 10.426189 17.359633 11.035939 0.009939 0.001074 0.000905 df S 7.165345 14.478899 9.522372 -0.000195 -0.002822 -0.002719 df S 12.937701 29.890173 16.694231 0.001307 0.001975 0.000946 df Au 10.560039 11.907880 18.361398 0.000189 -0.000525 -0.000825 df Au 10.504009 12.223452 7.751976 0.000433 0.000275 0.001063 df Au 16.963846 29.530813 18.466933 -0.000519 -0.000073 -0.001093 df Au 17.389230 29.623651 8.017944 0.000293 0.000159 0.000820 df Au 29.228462 15.171153 18.366373 -0.000456 0.000256 -0.000490 df Au 28.938039 14.965852 7.909638 -0.000480 0.000187 0.001023 df Au 20.992894 10.064468 7.031454 -0.000076 -0.000699 -0.000300 df S 19.815363 6.126648 8.892193 0.001527 -0.001940 -0.004522 df Au 20.944100 6.345847 13.194134 0.000643 -0.004051 0.000969 df Au 19.877775 9.773729 19.419646 -0.000230 0.000401 0.000361 df S 22.156749 6.403088 17.465818 -0.001413 -0.002715 0.003650 df Au 25.643712 25.156079 6.979456 -0.004663 -0.001069 -0.001679 df S 29.534830 26.065080 9.072124 -0.000357 0.001853 -0.004650 df Au 28.653465 26.860741 13.377211 0.002176 0.001781 -0.000355 df Au 26.373212 24.156458 19.638283 0.000353 0.000536 0.000472 df S 28.010253 27.850122 17.693202 0.001736 0.000409 0.004711 df Au 10.169563 21.480145 6.890087 -0.001139 0.000837 -0.000537 df S 7.436575 24.466496 8.807903 -0.001805 -0.000375 -0.003840 df Au 7.080899 23.355385 13.111596 -0.002854 0.001439 0.000017 df Au 10.468043 22.659452 19.431404 0.000978 -0.000455 -0.000117 df S 6.488338 22.285686 17.399107 -0.000605 0.002814 0.004914 df Au 18.881151 18.931447 13.229616 0.000244 0.000034 -0.000220 df C 5.302784 16.000366 7.039826 0.000817 -0.000399 0.002009 df C 13.254384 6.507721 6.711087 0.000901 -0.000230 0.000013 df C 5.528000 15.774321 19.557618 -0.000755 0.001191 -0.000067 df C 13.097601 6.147508 19.236930 -0.000840 -0.000299 -0.000939 df C 4.088351 24.479489 18.577086 -0.000617 -0.002422 -0.001143 df C 4.202193 24.315163 7.590249 0.000843 0.001553 0.000963 df C 14.637154 20.427480 2.199995 -0.000118 -0.000179 -0.002059 df C 14.624915 20.565509 24.144611 0.000931 -0.000203 0.001917 df C 10.669113 30.194061 19.299863 -0.000058 0.001023 -0.000868 df C 22.824157 31.922785 19.743523 0.001265 -0.000296 -0.000378 df C 23.134892 32.229408 7.179709 -0.000167 0.001019 0.000785 df C 11.072502 30.041469 6.744260 -0.001042 -0.000409 -0.000036 df C 22.377320 21.596151 2.379588 0.000470 -0.003812 -0.005438 df C 31.134070 28.918308 7.912725 0.002323 -0.001671 0.001361 df C 31.116652 28.790437 18.893804 -0.001361 0.001631 -0.000683 df C 22.455269 21.699763 24.299296 0.000680 -0.000241 0.001985 df C 32.790296 20.328432 19.437846 0.000654 -0.000129 -0.000311 df C 28.012958 8.866939 19.711838 -0.002162 0.001470 -0.000494 df C 28.283601 8.571329 7.256433 -0.000067 0.000498 0.001753 df C 32.544944 20.217350 6.901798 0.000267 0.001227 0.000096 df C 19.860861 14.379623 2.258639 0.000817 0.000067 -0.002535 df C 21.529761 3.439489 7.536193 -0.001976 -0.000063 0.000515 df C 21.296939 3.325606 18.795997 0.002126 0.001262 -0.000948 df C 19.512196 14.425720 24.123511 -0.000279 0.000772 0.002261 df H 4.589077 14.569654 5.734452 0.000808 0.003686 0.001205 df H 6.382821 17.406887 5.980721 -0.003230 -0.001966 -0.000039 df H 3.700165 16.912272 7.979771 0.000968 -0.001864 -0.001199 df H 11.862722 6.191618 8.202073 0.000913 -0.001838 -0.002653 df H 15.023709 5.546113 7.202935 -0.000935 -0.001184 0.000641 df H 12.513695 5.775364 4.927110 0.000998 0.000699 0.003422 df H 4.639698 15.149565 21.315583 0.001337 0.000713 -0.003000 df H 4.930927 14.536447 18.017944 -0.001465 0.000961 0.002577 df H 4.983725 17.729201 19.129763 -0.001436 -0.000302 -0.000736 df H 14.652527 4.918220 18.642431 -0.000735 0.000523 0.001691 df H 11.417853 5.011054 19.645472 0.001589 0.001508 -0.000065 df H 13.651695 7.180911 20.932821 -0.001746 -0.002824 -0.001203 df H 4.158105 24.509271 20.640735 -0.002058 -0.000558 -0.002736 df H 2.229400 23.765668 18.003141 -0.000562 0.000864 0.002861 df H 4.383145 26.371552 17.808560 0.000067 -0.002823 -0.001062 df H 3.202141 22.670090 8.330897 0.001504 0.001894 0.000532 df H 4.261926 24.255796 5.527294 -0.001564 0.001538 0.002947 df H 3.241699 26.059446 8.159653 0.000203 -0.000334 -0.002740 df H 13.589648 19.839956 0.515993 0.003110 0.000275 0.000726 df H 16.581159 19.742821 2.037936 -0.001405 0.000358 -0.000835 df H 14.645873 22.489176 2.348212 0.000775 -0.001505 -0.002813 df H 16.448470 20.969089 25.034104 -0.002312 0.000281 0.000022 df H 14.578732 18.596963 23.520632 0.001688 0.001095 0.002519 df H 13.136879 20.899541 25.544372 0.003044 -0.001965 0.001958 df H 11.273390 29.175138 20.987391 -0.001771 0.002750 -0.001392 df H 8.843482 29.442934 18.676866 0.000574 0.000342 0.001944 df H 10.494934 32.208013 19.735359 0.000578 -0.002187 -0.000207 df H 22.056477 33.116105 18.243915 0.001434 0.000884 0.002573 df H 24.799342 31.446397 19.328088 0.000626 0.001414 -0.000398 df H 22.696156 32.922865 21.545888 -0.000165 -0.002128 -0.003097 df H 22.641480 34.183141 6.708540 0.000172 -0.001981 0.000038 df H 22.884226 31.041892 5.512463 0.000583 0.003127 0.001135 df H 25.106229 32.125255 7.802945 -0.000664 0.000022 -0.001571 df H 9.364129 28.950024 7.182722 -0.000883 0.001091 0.000702 df H 10.832670 31.053904 4.958775 0.000365 -0.001395 0.002752 df H 11.434125 31.397554 8.259571 -0.001743 0.000303 -0.002195 df H 24.186340 21.745570 1.361387 0.001363 -0.001145 -0.005391 df H 20.816449 21.895288 1.038640 -0.000902 0.000748 -0.001283 df H 22.175775 19.758889 3.317586 -0.003131 -0.000608 0.002803 df H 31.028367 28.928878 5.850472 0.001894 -0.000289 0.002878 df H 33.137045 28.853893 8.453474 0.001447 0.002437 -0.003285 df H 30.258193 30.615015 8.695280 0.001008 -0.002510 0.001056 df H 31.448761 30.755978 18.325521 0.000503 0.000050 0.002731 df H 32.598446 27.570018 18.138483 -0.002438 0.001125 -0.000715 df H 31.093297 28.713630 20.957538 0.000943 0.002061 -0.002665 df H 20.858433 20.393172 24.454981 0.001224 0.000714 0.001097 df H 21.749945 23.631466 24.101616 0.000049 -0.001606 0.002297 df H 23.605556 21.527954 26.011444 -0.003328 -0.001143 -0.000035 df H 33.080543 22.298215 18.874342 -0.000359 -0.001309 0.001866 df H 34.602019 19.453615 19.906500 -0.002983 0.000828 -0.000886 df H 31.553973 20.278513 21.088382 0.003603 0.000645 -0.000879 df H 28.249881 8.308557 17.739350 0.000742 -0.002668 0.003417 df H 26.697392 7.558920 20.619719 0.002473 0.001186 -0.000553 df H 29.837993 8.751520 20.663281 -0.004155 -0.002560 -0.003319 df H 28.244623 6.733245 8.205888 0.001394 0.001546 -0.001421 df H 29.926241 8.640613 6.007466 -0.003818 -0.001253 0.000986 df H 26.571503 8.821224 6.132112 0.003544 -0.001469 0.000340 df H 32.479431 22.234622 7.380022 0.001497 0.000182 0.000679 df H 33.581074 19.933958 5.138733 -0.001592 0.000580 0.003504 df H 33.481738 19.177181 8.417549 0.000917 0.001635 -0.002517 df H 20.861287 13.674060 0.588380 -0.001845 0.002821 -0.000765 df H 19.527112 16.403786 1.996314 0.000577 -0.001276 -0.001671 df H 18.050133 13.403628 2.467419 0.001022 0.000654 -0.002595 df H 20.447413 2.750559 5.915150 0.001118 -0.001785 0.003572 df H 21.611961 1.915521 8.935931 -0.001027 -0.001349 -0.001664 df H 23.425698 3.998124 6.944627 -0.002931 0.000927 -0.000273 df H 22.557906 2.940619 20.385727 -0.001217 -0.002111 -0.004141 df H 21.603789 1.848121 17.381891 0.000892 -0.000828 0.002727 df H 19.336637 3.317008 19.430604 0.003138 0.001411 -0.000113 df H 21.243854 15.380505 23.520696 -0.001521 0.000974 0.002475 df H 19.965473 12.953285 25.507600 0.000371 0.003361 0.002400 df H 18.240337 15.785462 25.029295 0.000618 -0.002073 0.000652 df binding energy -20.7363346Ha -564.26461eV -13012.506kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -26.8417325Ha Electrostatic = -6.1101781Ha Exchange-correlation = 7.2766919Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3670382Ha ===================== Total DFT-D energy = -18978.9187446Ha Total Energy Binding E Time Iter Ef -18978.918745Ha -20.7363346Ha 25.8m 15 Df binding energy extrapolated to T=0K -20.7363346 Ha -564.26461 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 27 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.528847 10.862733 9.413931 2 S 7.630770 12.076297 11.370485 3 Au 8.496350 10.514285 4.482936 4 S 7.008430 9.964457 2.629618 5 Au 9.534214 12.763280 6.988455 6 Au 11.497362 14.060814 8.646182 7 Au 7.275356 13.378256 5.343494 8 Au 7.823088 8.210239 6.978582 9 Au 5.712544 9.270571 8.643614 10 Au 8.443855 5.925562 5.346369 11 Au 12.352353 11.890661 7.100137 12 Au 14.494654 10.728146 8.214422 13 Au 11.588376 14.214941 5.833395 14 Au 14.362785 10.641230 5.422429 15 Au 7.135081 11.051626 6.953836 16 S 4.747372 8.295705 10.626673 17 S 15.496707 10.113438 3.367170 18 Au 12.631743 9.027399 7.043935 19 Au 11.310890 10.805776 9.557950 20 S 12.883125 10.927168 11.411412 21 Au 11.081848 11.480520 4.627596 22 S 11.597167 12.761263 2.552275 23 Au 12.723587 6.668784 8.689363 24 S 11.162054 16.533334 5.189153 25 S 11.132917 15.326291 10.654519 26 Au 10.482586 7.045802 6.940246 27 S 14.114003 6.368633 10.646770 28 Au 12.913512 6.519092 5.875559 29 S 15.129811 5.805184 5.149021 30 S 16.663125 9.840677 8.852667 31 Au 8.405645 5.767426 8.155304 32 S 6.516728 4.371078 8.785352 33 S 7.380523 5.232750 3.302547 34 S 7.256701 14.716457 3.340331 35 Au 9.849396 8.385675 9.401529 36 S 9.361937 6.944190 11.343579 37 Au 10.672294 8.681333 4.531870 38 S 11.612739 7.404679 2.666644 39 Au 7.119151 13.501660 8.145018 40 Au 5.517302 9.186322 5.839967 41 S 3.791737 7.661903 5.039022 42 S 6.846337 15.817198 8.834207 43 Au 5.588132 6.301379 9.716433 44 Au 5.558482 6.468372 4.102169 45 Au 8.976881 15.627033 9.772280 46 Au 9.201984 15.676161 4.242913 47 Au 15.467036 8.028229 9.719066 48 Au 15.313351 7.919588 4.185600 49 Au 11.108961 5.325887 3.720885 50 S 10.485838 3.242083 4.705546 51 Au 11.083140 3.358078 6.982035 52 Au 10.518865 5.172035 10.276434 53 S 11.724847 3.388368 9.242513 54 Au 13.570068 13.312024 3.693369 55 S 15.629159 13.793046 4.800761 56 Au 15.162760 14.214092 7.078915 57 Au 13.956103 12.783047 10.392132 58 S 14.822387 14.737650 9.362839 59 Au 5.381501 11.366803 3.646077 60 S 3.935266 12.947112 4.660942 61 Au 3.747050 12.359138 6.938358 62 Au 5.539450 11.990865 10.282656 63 S 3.433480 11.793077 9.207211 64 Au 9.991475 10.018090 7.000811 65 C 2.806112 8.467029 3.725315 66 C 7.013918 3.443738 3.551355 67 C 2.925291 8.347411 10.349445 68 C 6.930952 3.253121 10.179745 69 C 2.163462 12.953988 9.830570 70 C 2.223705 12.867030 4.016587 71 C 7.745648 10.809757 1.164187 72 C 7.739172 10.882799 12.776778 73 C 5.645852 15.978009 10.213048 74 C 12.078024 16.892810 10.447823 75 C 12.242458 17.055068 3.799339 76 C 5.859316 15.897261 3.568909 77 C 11.841568 11.428191 1.259224 78 C 16.475441 15.302909 4.187234 79 C 16.466223 15.235243 9.998171 80 C 11.882817 11.483020 12.858634 81 C 17.351877 10.757343 10.286065 82 C 14.823819 4.692182 10.431056 83 C 14.967037 4.535752 3.839939 84 C 17.222043 10.698561 3.652274 85 C 10.509915 7.609369 1.195220 86 C 11.393059 1.820099 3.987981 87 C 11.269855 1.759835 9.946413 88 C 10.325410 7.633762 12.765612 89 H 2.428435 7.709929 3.034541 90 H 3.377643 9.211328 3.164861 91 H 1.958043 8.949589 4.222713 92 H 6.277482 3.276463 4.340350 93 H 7.950205 2.934876 3.811629 94 H 6.621962 3.056191 2.607314 95 H 2.455223 8.016805 11.279721 96 H 2.609334 7.692356 9.534685 97 H 2.637274 9.381889 10.123034 98 H 7.753783 2.602610 9.865150 99 H 6.042068 2.651736 10.395936 100 H 7.224166 3.799975 11.077172 101 H 2.200374 12.969748 10.922607 102 H 1.179748 12.576250 9.526852 103 H 2.319461 13.955225 9.423884 104 H 1.694500 11.996495 4.408521 105 H 2.255314 12.835615 2.924918 106 H 1.715433 13.790065 4.317902 107 H 7.191332 10.498853 0.273052 108 H 8.774372 10.447451 1.078429 109 H 7.750262 11.900760 1.242620 110 H 8.704155 11.096364 13.247477 111 H 7.714733 9.841089 12.446583 112 H 6.951737 11.059561 13.517499 113 H 5.965621 15.438818 11.106049 114 H 4.679769 15.580530 9.883372 115 H 5.553680 17.043746 10.443502 116 H 11.671785 17.524288 9.654264 117 H 13.123247 16.640716 10.227983 118 H 12.010288 17.422030 11.401593 119 H 11.981355 18.088939 3.550006 120 H 12.109811 16.426662 2.917070 121 H 13.285644 16.999953 4.129140 122 H 4.955284 15.319693 3.800933 123 H 5.732402 16.433018 2.624071 124 H 6.050678 16.614870 4.370777 125 H 12.798860 11.507260 0.720415 126 H 11.015591 11.586487 0.549625 127 H 11.734915 10.455954 1.755591 128 H 16.419505 15.308503 3.095937 129 H 17.535369 15.268822 4.473386 130 H 16.011946 16.200768 4.601344 131 H 16.641967 16.275363 9.697448 132 H 17.250355 14.589425 9.598472 133 H 16.453864 15.194599 11.090252 134 H 11.037807 10.791602 12.941019 135 H 11.509575 12.505233 12.754026 136 H 12.491522 11.392103 13.764663 137 H 17.505469 11.799707 9.987872 138 H 18.310600 10.294410 10.534066 139 H 16.697643 10.730927 11.159491 140 H 14.949193 4.396699 9.387260 141 H 14.127651 4.000008 10.911485 142 H 15.789586 4.631105 10.934537 143 H 14.946411 3.563080 4.342369 144 H 15.836285 4.572415 3.179014 145 H 14.061034 4.667991 3.244974 146 H 17.187375 11.766055 3.905340 147 H 17.770339 10.548596 2.719300 148 H 17.717773 10.148127 4.454375 149 H 11.039318 7.236001 0.311357 150 H 10.333303 8.680510 1.056404 151 H 9.551719 7.092895 1.305702 152 H 10.820305 1.455533 3.130162 153 H 11.436557 1.013650 4.728691 154 H 12.396346 2.115716 3.674938 155 H 11.937130 1.556109 10.787662 156 H 11.432233 0.977984 9.198101 157 H 10.232508 1.755285 10.282233 158 H 11.241763 8.139013 12.446616 159 H 10.565274 6.854583 13.498041 160 H 9.652371 8.353307 13.244933 ---------------------------------------------------------------------- Energy is -20.736334569 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.791 4.544 Dihedral: 7 39 9 40 -7.077 -5.496 Dihedral: 40 9 31 10 6.809 5.258 Dihedral: 10 31 23 28 -6.779 -5.341 Dihedral: 28 23 12 14 6.536 4.829 Dihedral: 14 12 6 13 -6.697 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 27 -18978.9187446 -0.0039262 0.006683 0.071333 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.553853Ha -20.3714429Ha 1.40E-02 25.9m 1 Ef -18978.548367Ha -20.3659568Ha 1.10E-02 26.0m 2 Ef -18978.555661Ha -20.3732509Ha 2.41E-03 26.0m 3 Ef -18978.555016Ha -20.3726061Ha 1.19E-03 26.1m 4 Ef -18978.554896Ha -20.3724864Ha 7.39E-04 26.1m 5 Ef -18978.554855Ha -20.3724448Ha 3.61E-04 26.2m 6 Ef -18978.554869Ha -20.3724586Ha 8.66E-05 26.2m 7 Ef -18978.554885Ha -20.3724745Ha 4.04E-05 26.2m 8 Ef -18978.554890Ha -20.3724800Ha 2.04E-05 26.3m 9 Ef -18978.554892Ha -20.3724816Ha 1.10E-05 26.3m 10 Ef -18978.554893Ha -20.3724825Ha 6.01E-06 26.4m 11 Ef -18978.554893Ha -20.3724829Ha 2.63E-06 26.4m 12 Ef -18978.554893Ha -20.3724830Ha 1.56E-06 26.5m 13 Ef -18978.554893Ha -20.3724832Ha 9.52E-07 26.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16749Ha -4.558eV Energy of Lowest Unoccupied Molecular Orbital: -0.11411Ha -3.105eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.147589 20.598924 17.790062 -0.004106 -0.004951 -0.001569 df S 14.423681 22.842334 21.498192 0.002026 0.000980 0.001626 df Au 16.041986 19.800691 8.472156 -0.000363 0.006843 0.000236 df S 13.222021 18.813199 4.956689 0.002439 -0.003786 -0.002334 df Au 18.015425 24.116300 13.204533 0.001072 -0.001744 -0.001357 df Au 21.714549 26.580658 16.353477 0.003715 0.006905 -0.000069 df Au 13.751964 25.284988 10.077176 -0.005543 0.006624 0.000370 df Au 14.786054 15.523822 13.189446 0.000410 0.000039 -0.000185 df Au 10.797036 17.516015 16.355936 -0.008598 -0.001129 0.000830 df Au 15.933735 11.196211 10.085440 -0.002779 -0.008724 -0.001078 df Au 23.361922 22.485771 13.438543 -0.000394 -0.001101 0.001848 df Au 27.409625 20.260398 15.504119 -0.010359 -0.000768 -0.002396 df Au 21.888720 26.864586 11.046452 -0.004986 -0.009005 0.002030 df Au 27.153127 20.096833 10.239602 0.010084 0.000599 -0.000823 df Au 13.477673 20.885794 13.138501 0.001992 0.000401 0.000500 df S 8.967889 15.669408 20.107759 -0.000071 -0.000587 0.002560 df S 29.287440 19.106877 6.341243 0.000876 -0.001347 -0.002567 df Au 23.865075 17.063928 13.312461 -0.001688 0.001711 -0.000407 df Au 21.406651 20.363907 18.063231 -0.001933 0.005773 0.000639 df S 24.371641 20.639152 21.578626 -0.001256 -0.002624 0.002431 df Au 20.893618 21.743170 8.767486 0.004186 -0.002441 0.002671 df S 21.897349 24.126840 4.834017 -0.001480 0.005472 0.004050 df Au 24.052074 12.604430 16.433926 0.006184 -0.007748 0.002020 df S 21.092512 31.252233 9.804777 -0.000571 0.002207 -0.001460 df S 21.036821 28.963580 20.156237 0.000142 0.000624 0.002137 df Au 19.806141 13.320205 13.107453 -0.002177 0.001115 -0.000423 df S 26.666065 12.027067 20.137660 0.002974 -0.001669 0.001872 df Au 24.408317 12.327102 11.117278 -0.006487 0.006637 0.000001 df S 28.589226 10.959499 9.729547 0.002083 -0.000973 -0.002339 df S 31.505105 18.585382 16.732348 0.001259 -0.000771 0.000889 df Au 15.876744 10.897107 15.384159 0.002943 0.008298 -0.001530 df S 12.308593 8.251602 16.604878 -0.001994 -0.000946 0.001196 df S 13.939451 9.887577 6.220674 -0.000457 0.000120 -0.001017 df S 13.714959 27.813477 6.290092 0.000379 0.000307 -0.001967 df Au 18.547313 15.842628 17.761901 0.004703 -0.000644 -0.001143 df S 17.673814 13.123834 21.438374 -0.002504 0.001278 0.001386 df Au 20.219856 16.420510 8.563681 -0.003429 -0.002043 -0.000269 df S 21.966917 13.988869 5.033506 0.001874 0.003513 -0.002162 df Au 13.462844 25.526917 15.364856 0.006114 -0.006224 -0.002123 df Au 10.423928 17.345408 11.056762 0.010684 0.000909 0.001574 df S 7.151457 14.481803 9.522913 -0.001673 -0.001508 -0.002807 df S 12.934384 29.897932 16.696427 0.000061 0.002216 0.001346 df Au 10.548932 11.892667 18.379594 -0.000157 -0.001198 -0.000684 df Au 10.484198 12.213881 7.740730 0.000046 -0.000205 0.000733 df Au 16.956614 29.547023 18.485756 -0.000960 0.000579 -0.000925 df Au 17.393055 29.640690 7.999548 0.000759 0.000926 0.000704 df Au 29.240666 15.174706 18.393573 0.000833 0.001139 -0.000336 df Au 28.954488 14.955019 7.893343 0.000221 0.000142 0.000598 df Au 20.986779 10.061130 7.051779 -0.000901 -0.002163 0.000349 df S 19.817725 6.124585 8.907081 0.002639 -0.002744 -0.004779 df Au 20.950376 6.331979 13.198063 0.000791 -0.004658 0.001018 df Au 19.872670 9.769040 19.398187 0.001140 -0.001368 -0.000591 df S 22.152626 6.404668 17.462126 -0.002513 -0.004145 0.004189 df Au 25.650466 25.148237 6.997502 -0.001091 -0.001112 -0.000427 df S 29.520926 26.068560 9.071369 -0.001328 0.003789 -0.005053 df Au 28.659622 26.864543 13.370840 0.002513 0.001882 -0.000609 df Au 26.376353 24.165695 19.626211 0.000916 0.002332 0.000077 df S 28.014324 27.850767 17.679648 0.003215 0.000530 0.004640 df Au 10.164006 21.488737 6.901471 -0.002218 0.002271 -0.000172 df S 7.432191 24.464948 8.820773 -0.003351 -0.000947 -0.003604 df Au 7.068455 23.357427 13.114987 -0.003262 0.001549 0.000119 df Au 10.461243 22.661273 19.418433 -0.001472 -0.000828 -0.000741 df S 6.488939 22.285985 17.393218 -0.001615 0.004250 0.004449 df Au 18.880516 18.936736 13.226820 0.000080 -0.000055 -0.000619 df C 5.306875 15.997541 7.031169 0.001801 -0.001034 0.002138 df C 13.244653 6.517193 6.710568 0.000921 0.000891 0.000756 df C 5.531534 15.765568 19.557908 0.000034 0.001248 -0.000879 df C 13.103258 6.151905 19.241158 -0.000480 0.000440 -0.001226 df C 4.111851 24.480969 18.577283 0.001243 -0.002484 -0.001385 df C 4.215380 24.301507 7.592907 0.002362 0.000630 0.001581 df C 14.626574 20.436696 2.208422 0.000347 0.000601 -0.001208 df C 14.601504 20.565524 24.135863 -0.000572 -0.000632 0.000944 df C 10.672308 30.186908 19.303285 0.000574 0.000238 -0.001279 df C 22.815156 31.921458 19.742313 0.001034 -0.000930 -0.001087 df C 23.133791 32.221292 7.178036 -0.000522 0.000095 0.001215 df C 11.081471 30.044089 6.743548 -0.000527 -0.000955 0.000683 df C 22.404289 21.602432 2.382883 0.002310 -0.003941 -0.005069 df C 31.109719 28.910155 7.912630 0.000499 -0.002891 0.001810 df C 31.109944 28.773130 18.890649 -0.002282 0.000336 -0.001287 df C 22.461735 21.712374 24.291204 0.000089 0.000623 0.001395 df C 32.782573 20.322872 19.439967 -0.000745 -0.000901 -0.001236 df C 28.027384 8.879229 19.713228 -0.001759 0.002820 -0.000882 df C 28.282674 8.576690 7.248653 0.000111 0.001740 0.002104 df C 32.541545 20.203911 6.901447 -0.000591 0.000831 0.000991 df C 19.856476 14.369892 2.272000 -0.000222 -0.000019 -0.001749 df C 21.536124 3.456976 7.547499 -0.001483 0.001322 0.001677 df C 21.287006 3.343330 18.787353 0.001275 0.002822 -0.001995 df C 19.523647 14.411467 24.112373 0.000698 -0.000001 0.001533 df H 4.588406 14.566139 5.725066 0.000555 0.003017 0.000553 df H 6.394999 17.400341 5.973824 -0.002975 -0.001753 -0.000089 df H 3.708659 16.916938 7.975193 0.000827 -0.001766 -0.000315 df H 11.859925 6.203164 8.211997 0.000326 -0.001963 -0.001863 df H 15.024458 5.572098 7.200655 -0.000264 -0.000395 0.000904 df H 12.498562 5.780337 4.925684 0.000462 0.000743 0.001867 df H 4.637478 15.134356 21.316133 0.001206 0.000123 -0.001267 df H 4.944758 14.532263 18.006587 -0.001616 0.000353 0.001610 df H 4.997502 17.725696 19.131782 -0.001017 0.000429 -0.001021 df H 14.656723 4.923133 18.639253 -0.000461 0.000596 0.001281 df H 11.419724 5.016988 19.653563 0.000504 0.001161 -0.000245 df H 13.664274 7.190231 20.933638 -0.001537 -0.002436 -0.000780 df H 4.168133 24.510348 20.640598 -0.002276 -0.000261 -0.002979 df H 2.256292 23.773718 17.990309 0.000343 0.000847 0.002552 df H 4.406540 26.370622 17.813447 -0.000381 -0.004221 -0.000649 df H 3.213533 22.656176 8.322073 0.001827 0.003015 0.000095 df H 4.277631 24.248055 5.529910 -0.001619 0.001311 0.002979 df H 3.244670 26.037829 8.168865 0.000367 -0.000528 -0.002353 df H 13.574577 19.858544 0.517079 0.001488 -0.000387 -0.000565 df H 16.569473 19.739450 2.063523 -0.000814 -0.000393 0.000182 df H 14.638711 22.500353 2.370558 0.000670 -0.000372 -0.002889 df H 16.437408 20.970005 25.009633 -0.000725 0.001609 -0.000539 df H 14.549340 18.600150 23.495627 0.001591 0.000422 0.002130 df H 13.115311 20.896000 25.546213 0.001552 -0.001921 0.003292 df H 11.277137 29.160229 20.987696 -0.001570 0.002395 -0.000970 df H 8.848211 29.436172 18.673137 0.000572 0.000103 0.001518 df H 10.498952 32.203567 19.743462 0.000700 -0.000896 -0.000237 df H 22.045982 33.104312 18.231783 0.001121 0.001291 0.001754 df H 24.789615 31.437203 19.326877 0.000800 0.000811 -0.000732 df H 22.681527 32.927112 21.545317 -0.000677 -0.002017 -0.001665 df H 22.637749 34.176184 6.702733 -0.000343 -0.001131 0.000125 df H 22.884320 31.027860 5.513538 0.000536 0.002886 0.000825 df H 25.104772 32.118037 7.804935 -0.000509 -0.000136 -0.001310 df H 9.377221 28.943846 7.180733 -0.000798 0.000470 0.000928 df H 10.841002 31.065976 4.958892 0.000552 -0.000941 0.001350 df H 11.447285 31.390752 8.269226 -0.001545 0.000754 -0.001474 df H 24.217286 21.752557 1.351766 0.004073 -0.001623 -0.007614 df H 20.829687 21.910492 1.049817 -0.002987 0.002131 -0.002056 df H 22.203631 19.763615 3.331909 -0.003364 -0.002315 0.004101 df H 31.021576 28.929940 5.850527 0.002133 0.000106 0.003204 df H 33.108228 28.851894 8.466915 0.000915 0.002545 -0.003107 df H 30.238732 30.607067 8.690210 0.001965 -0.003655 0.000652 df H 31.453638 30.734980 18.318326 0.000411 -0.000271 0.002501 df H 32.593169 27.552895 18.145764 -0.003054 0.002005 -0.000398 df H 31.079937 28.700577 20.954435 0.000995 0.001956 -0.002674 df H 20.871809 20.393238 24.429197 0.001042 -0.000098 0.000076 df H 21.751489 23.642736 24.079523 -0.000169 -0.000893 0.002406 df H 23.611919 21.552402 26.009803 -0.001877 -0.001127 0.000942 df H 33.065718 22.291099 18.860647 -0.000732 -0.000800 0.001029 df H 34.598504 19.450389 19.917941 -0.001615 -0.000239 -0.000735 df H 31.539650 20.278958 21.089222 0.003013 0.000652 0.000012 df H 28.261270 8.335878 17.735454 0.000501 -0.002454 0.002985 df H 26.700389 7.573068 20.611753 0.001173 0.001672 -0.000178 df H 29.855002 8.761764 20.667043 -0.002843 -0.002445 -0.002832 df H 28.234603 6.738978 8.202989 0.001276 0.001281 -0.000471 df H 29.930484 8.643655 6.000999 -0.002836 -0.001103 0.000232 df H 26.569939 8.833794 6.123784 0.002951 -0.001292 0.000214 df H 32.459051 22.222134 7.377025 0.000574 0.000388 0.000898 df H 33.584051 19.916919 5.136998 -0.001277 0.000033 0.001782 df H 33.471578 19.167701 8.427684 0.001266 0.001207 -0.001622 df H 20.848354 13.653828 0.595125 -0.000764 0.001812 -0.001851 df H 19.528525 16.398099 2.019765 0.000755 -0.000445 -0.000984 df H 18.047590 13.393504 2.500188 0.000782 0.000283 -0.002565 df H 20.457572 2.779068 5.919659 0.000974 -0.001509 0.003768 df H 21.620076 1.920820 8.930629 -0.000702 -0.000872 -0.002356 df H 23.430993 4.012597 6.964079 -0.004232 0.000262 0.000216 df H 22.541334 2.962619 20.382971 -0.001120 -0.001762 -0.004302 df H 21.597997 1.863253 17.380282 0.000494 -0.000132 0.003261 df H 19.328071 3.327327 19.411879 0.004624 0.001172 -0.000717 df H 21.258751 15.356392 23.499072 -0.001052 0.001114 0.002319 df H 19.975962 12.938403 25.502584 0.001018 0.002321 0.003448 df H 18.250691 15.782130 25.008442 -0.000932 -0.001378 0.000340 df binding energy -20.7396680Ha -564.35532eV -13014.598kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -26.8827742Ha Electrostatic = -6.0678358Ha Exchange-correlation = 7.2722044Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3671847Ha ===================== Total DFT-D energy = -18978.9220780Ha Total Energy Binding E Time Iter Ef -18978.922078Ha -20.7396680Ha 26.7m 15 Df binding energy extrapolated to T=0K -20.7396680 Ha -564.35532 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 28 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.544936 10.900481 9.414096 2 S 7.632683 12.087642 11.376353 3 Au 8.489053 10.478074 4.483272 4 S 6.996792 9.955516 2.622967 5 Au 9.533352 12.761796 6.987538 6 Au 11.490844 14.065879 8.653887 7 Au 7.277226 13.380240 5.332612 8 Au 7.824443 8.214853 6.979554 9 Au 5.713546 9.269076 8.655189 10 Au 8.431770 5.924780 5.336985 11 Au 12.362597 11.898958 7.111371 12 Au 14.504549 10.721341 8.204426 13 Au 11.583012 14.216127 5.845531 14 Au 14.368816 10.634786 5.418564 15 Au 7.132077 11.052286 6.952595 16 S 4.745603 8.291893 10.640568 17 S 15.498246 10.110924 3.355641 18 Au 12.628854 9.029842 7.044651 19 Au 11.327912 10.776116 9.558650 20 S 12.896917 10.921769 11.418917 21 Au 11.056426 11.505990 4.639554 22 S 11.587578 12.767374 2.558052 23 Au 12.727809 6.669977 8.696459 24 S 11.161677 16.537970 5.188465 25 S 11.132207 15.326867 10.666221 26 Au 10.480958 7.048749 6.936165 27 S 14.111074 6.364450 10.656391 28 Au 12.916325 6.523221 5.883010 29 S 15.128767 5.799517 5.148654 30 S 16.671783 9.834961 8.854377 31 Au 8.401611 5.766501 8.140947 32 S 6.513427 4.366559 8.786923 33 S 7.376440 5.232281 3.291839 34 S 7.257644 14.718258 3.328573 35 Au 9.814816 8.383558 9.399193 36 S 9.352580 6.944834 11.344699 37 Au 10.699887 8.689360 4.531705 38 S 11.624392 7.402591 2.663617 39 Au 7.124230 13.508263 8.130732 40 Au 5.516105 9.178794 5.850986 41 S 3.784388 7.663440 5.039308 42 S 6.844581 15.821304 8.835369 43 Au 5.582255 6.293329 9.726062 44 Au 5.547999 6.463308 4.096218 45 Au 8.973054 15.635611 9.782241 46 Au 9.204008 15.685178 4.233179 47 Au 15.473494 8.030108 9.733460 48 Au 15.322055 7.913855 4.176977 49 Au 11.105725 5.324121 3.731641 50 S 10.487088 3.240991 4.713424 51 Au 11.086462 3.350739 6.984114 52 Au 10.516164 5.169553 10.265078 53 S 11.722665 3.389204 9.240559 54 Au 13.573642 13.307874 3.702918 55 S 15.621801 13.794888 4.800362 56 Au 15.166019 14.216104 7.075544 57 Au 13.957765 12.787935 10.385744 58 S 14.824542 14.737991 9.355667 59 Au 5.378560 11.371350 3.652101 60 S 3.932946 12.946293 4.667752 61 Au 3.740465 12.360218 6.940152 62 Au 5.535851 11.991829 10.275792 63 S 3.433799 11.793235 9.204095 64 Au 9.991139 10.020889 6.999332 65 C 2.808277 8.465534 3.720734 66 C 7.008768 3.448750 3.551080 67 C 2.927162 8.342779 10.349599 68 C 6.933945 3.255448 10.181982 69 C 2.175898 12.954771 9.830675 70 C 2.230683 12.859804 4.017993 71 C 7.740050 10.814634 1.168647 72 C 7.726783 10.882807 12.772149 73 C 5.647542 15.974224 10.214858 74 C 12.073261 16.892108 10.447182 75 C 12.241875 17.050773 3.798453 76 C 5.864062 15.898647 3.568532 77 C 11.855839 11.431515 1.260967 78 C 16.462554 15.298595 4.187184 79 C 16.462673 15.226085 9.996501 80 C 11.886238 11.489694 12.854351 81 C 17.347790 10.754401 10.287188 82 C 14.831453 4.698685 10.431791 83 C 14.966546 4.538589 3.835822 84 C 17.220244 10.691449 3.652089 85 C 10.507594 7.604219 1.202291 86 C 11.396426 1.829353 3.993964 87 C 11.264598 1.769214 9.941839 88 C 10.331469 7.626220 12.759718 89 H 2.428080 7.708069 3.029575 90 H 3.384088 9.207864 3.161211 91 H 1.962538 8.952058 4.220290 92 H 6.276002 3.282573 4.345602 93 H 7.950601 2.948627 3.810423 94 H 6.613954 3.058823 2.606560 95 H 2.454048 8.008756 11.280012 96 H 2.616653 7.690142 9.528675 97 H 2.644564 9.380035 10.124103 98 H 7.756004 2.605210 9.863468 99 H 6.043058 2.654876 10.400218 100 H 7.230822 3.804906 11.077604 101 H 2.205681 12.970318 10.922534 102 H 1.193978 12.580510 9.520062 103 H 2.331841 13.954732 9.426470 104 H 1.700528 11.989132 4.403851 105 H 2.263625 12.831518 2.926303 106 H 1.717005 13.778625 4.322777 107 H 7.183357 10.508689 0.273627 108 H 8.768188 10.445667 1.091969 109 H 7.746472 11.906674 1.254445 110 H 8.698302 11.096849 13.234528 111 H 7.699179 9.842775 12.433350 112 H 6.940324 11.057687 13.518474 113 H 5.967604 15.430929 11.106211 114 H 4.682272 15.576951 9.881399 115 H 5.555806 17.041394 10.447790 116 H 11.666231 17.518047 9.647844 117 H 13.118099 16.635852 10.227343 118 H 12.002547 17.424277 11.401291 119 H 11.979381 18.085258 3.546934 120 H 12.109861 16.419236 2.917639 121 H 13.284873 16.996133 4.130194 122 H 4.962211 15.316423 3.799880 123 H 5.736811 16.439407 2.624133 124 H 6.057642 16.611271 4.375886 125 H 12.815236 11.510957 0.715324 126 H 11.022596 11.594533 0.555539 127 H 11.749655 10.458455 1.763170 128 H 16.415911 15.309065 3.095966 129 H 17.520120 15.267765 4.480498 130 H 16.001648 16.196562 4.598661 131 H 16.644548 16.264251 9.693641 132 H 17.247562 14.580364 9.602325 133 H 16.446794 15.187691 11.088609 134 H 11.044886 10.791637 12.927375 135 H 11.510392 12.511197 12.742335 136 H 12.494890 11.405040 13.763795 137 H 17.497625 11.795942 9.980624 138 H 18.308740 10.292703 10.540120 139 H 16.690064 10.731162 11.159935 140 H 14.955220 4.411157 9.385198 141 H 14.129237 4.007495 10.907270 142 H 15.798587 4.636526 10.936528 143 H 14.941109 3.566114 4.340835 144 H 15.838530 4.574025 3.175592 145 H 14.060206 4.674642 3.240567 146 H 17.176590 11.759447 3.903754 147 H 17.771915 10.539579 2.718382 148 H 17.712396 10.143111 4.459738 149 H 11.032474 7.225294 0.314927 150 H 10.334050 8.677500 1.068813 151 H 9.550373 7.087537 1.323043 152 H 10.825681 1.470619 3.132549 153 H 11.440851 1.016454 4.725885 154 H 12.399148 2.123375 3.685232 155 H 11.928360 1.567751 10.786204 156 H 11.429168 0.985991 9.197249 157 H 10.227975 1.760746 10.272324 158 H 11.249647 8.126253 12.435173 159 H 10.570824 6.846708 13.495386 160 H 9.657850 8.351544 13.233897 ---------------------------------------------------------------------- Energy is -20.739667992 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.805 4.544 Dihedral: 7 39 9 40 -7.053 -5.496 Dihedral: 40 9 31 10 6.798 5.258 Dihedral: 10 31 23 28 -6.761 -5.341 Dihedral: 28 23 12 14 6.566 4.829 Dihedral: 14 12 6 13 -6.731 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 28 -18978.9220780 -0.0033334 0.007614 0.083458 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.556739Ha -20.3743289Ha 1.41E-02 26.8m 1 Ef -18978.551695Ha -20.3692847Ha 1.10E-02 26.9m 2 Ef -18978.559016Ha -20.3766057Ha 2.44E-03 26.9m 3 Ef -18978.558363Ha -20.3759530Ha 1.26E-03 27.0m 4 Ef -18978.558242Ha -20.3758324Ha 8.14E-04 27.0m 5 Ef -18978.558188Ha -20.3757783Ha 3.71E-04 27.1m 6 Ef -18978.558201Ha -20.3757905Ha 8.64E-05 27.1m 7 Ef -18978.558217Ha -20.3758067Ha 3.90E-05 27.2m 8 Ef -18978.558222Ha -20.3758115Ha 1.88E-05 27.2m 9 Ef -18978.558223Ha -20.3758131Ha 1.09E-05 27.2m 10 Ef -18978.558224Ha -20.3758139Ha 6.40E-06 27.3m 11 Ef -18978.558225Ha -20.3758149Ha 2.59E-06 27.3m 12 Ef -18978.558225Ha -20.3758153Ha 1.26E-06 27.4m 13 Ef -18978.558226Ha -20.3758155Ha 7.22E-07 27.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16758Ha -4.560eV Energy of Lowest Unoccupied Molecular Orbital: -0.11394Ha -3.101eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.186298 20.679520 17.792004 -0.004564 -0.003808 -0.000678 df S 14.424045 22.859569 21.504999 0.004550 0.000416 0.002681 df Au 16.029579 19.717233 8.475108 -0.000373 0.006786 0.000207 df S 13.198446 18.804246 4.949719 0.002894 -0.004247 -0.003164 df Au 18.012146 24.116737 13.205085 0.000896 -0.001815 -0.001594 df Au 21.703246 26.591514 16.367479 0.003684 0.007218 0.000213 df Au 13.753452 25.286506 10.056500 -0.005670 0.006988 -0.000086 df Au 14.787715 15.532996 13.191504 0.000431 0.000375 -0.000108 df Au 10.795708 17.514126 16.375555 -0.008779 -0.001036 0.001179 df Au 15.910110 11.194636 10.070090 -0.003480 -0.009284 -0.001864 df Au 23.382012 22.503664 13.457015 0.000237 -0.000147 0.002638 df Au 27.427118 20.248405 15.492134 -0.010059 -0.000876 -0.002724 df Au 21.882173 26.866504 11.064211 -0.005347 -0.010022 0.002622 df Au 27.163977 20.087057 10.234924 0.010249 0.000588 -0.000745 df Au 13.469453 20.886171 13.135510 0.001420 0.000184 -0.000044 df S 8.964408 15.663643 20.127250 -0.001181 0.000075 0.003123 df S 29.289059 19.105052 6.326393 0.001712 0.000371 -0.003137 df Au 23.862713 17.065787 13.314282 -0.001814 0.001028 -0.000664 df Au 21.442234 20.296355 18.060571 -0.001921 0.005781 0.000944 df S 24.396505 20.634261 21.586793 -0.001397 -0.003652 0.003535 df Au 20.837463 21.795118 8.785763 0.004027 -0.001160 0.002397 df S 21.882880 24.130433 4.840838 -0.004917 0.004445 0.002860 df Au 24.060992 12.605353 16.443636 0.006413 -0.007787 0.002652 df S 21.093125 31.254627 9.804568 0.000066 0.002660 -0.001390 df S 21.035769 28.963905 20.172812 0.001388 0.000711 0.002382 df Au 19.806471 13.324837 13.100624 -0.001638 0.000936 -0.000754 df S 26.655796 12.020609 20.150338 0.001333 -0.003773 0.001922 df Au 24.410728 12.336251 11.127471 -0.006706 0.007189 0.000602 df S 28.581755 10.951078 9.731336 0.001288 -0.002426 -0.001725 df S 31.516968 18.576909 16.735398 0.001776 0.000470 0.000818 df Au 15.872334 10.896800 15.361626 0.003238 0.008667 -0.002085 df S 12.307604 8.246262 16.607191 -0.001814 -0.002037 0.001238 df S 13.933139 9.885922 6.205018 0.000813 -0.001587 -0.001091 df S 13.715573 27.816082 6.273792 -0.001020 0.000224 -0.002165 df Au 18.474005 15.839804 17.758591 0.004424 -0.001779 -0.000733 df S 17.662503 13.123962 21.436170 -0.002805 0.003323 0.002125 df Au 20.276879 16.438144 8.566079 -0.003293 -0.002325 -0.000303 df S 21.982253 13.980068 5.033634 0.001911 0.004156 -0.003133 df Au 13.472758 25.537268 15.343689 0.006882 -0.006289 -0.002798 df Au 10.422058 17.334756 11.071383 0.011173 0.000698 0.002003 df S 7.141877 14.488571 9.526786 -0.002459 -0.000279 -0.001988 df S 12.931282 29.899206 16.697676 -0.001083 0.002020 0.001224 df Au 10.537442 11.879042 18.398730 -0.000673 -0.001543 -0.000320 df Au 10.464577 12.203197 7.728990 -0.000278 -0.000785 0.000247 df Au 16.950752 29.563169 18.506057 -0.001018 0.001213 -0.000529 df Au 17.395665 29.656794 7.980048 0.000986 0.001614 0.000390 df Au 29.252048 15.178008 18.422083 0.002083 0.001868 -0.000017 df Au 28.971818 14.944975 7.876597 0.001016 0.000132 0.000056 df Au 20.978426 10.060338 7.070601 -0.001456 -0.002928 0.000590 df S 19.819205 6.127944 8.930126 0.002983 -0.002522 -0.003186 df Au 20.955108 6.328193 13.200563 0.000797 -0.005072 0.000713 df Au 19.868384 9.765494 19.377651 0.002180 -0.002880 -0.001286 df S 22.148900 6.412746 17.451476 -0.002977 -0.003937 0.003186 df Au 25.661447 25.138224 7.016427 0.002870 -0.000849 0.000920 df S 29.505220 26.068773 9.078628 -0.002700 0.004554 -0.004130 df Au 28.661072 26.864318 13.365273 0.002714 0.001956 -0.000730 df Au 26.375030 24.173878 19.614803 0.001191 0.003509 0.000113 df S 28.015085 27.847319 17.658265 0.003532 0.000379 0.003065 df Au 10.163983 21.497680 6.911956 -0.002639 0.002996 -0.000245 df S 7.432444 24.461597 8.839811 -0.003685 -0.001299 -0.002098 df Au 7.062497 23.356122 13.118099 -0.003574 0.001593 0.000260 df Au 10.454916 22.661102 19.407307 -0.003452 -0.001034 -0.000991 df S 6.494066 22.282922 17.379958 -0.001673 0.004475 0.002491 df Au 18.879927 18.942409 13.224840 -0.000176 -0.000248 -0.001070 df C 5.309843 15.996463 7.019572 0.002267 -0.001550 0.001746 df C 13.233543 6.526062 6.710316 0.000910 0.002075 0.001420 df C 5.535617 15.755143 19.558091 0.001154 0.001147 -0.001502 df C 13.110709 6.156911 19.246989 -0.000116 0.001150 -0.001344 df C 4.136266 24.486940 18.578849 0.002538 -0.001691 -0.001049 df C 4.226349 24.284847 7.594272 0.003100 -0.000323 0.001689 df C 14.615590 20.446473 2.220951 0.000735 0.000968 0.000019 df C 14.577557 20.565573 24.123273 -0.002054 -0.000589 -0.000159 df C 10.675347 30.177800 19.308380 0.001169 -0.000521 -0.001523 df C 22.804492 31.920995 19.741533 0.000539 -0.001657 -0.001657 df C 23.133332 32.211234 7.174924 -0.000833 -0.000826 0.001483 df C 11.091558 30.047563 6.743094 0.000248 -0.001563 0.001304 df C 22.430276 21.615155 2.395570 0.003660 -0.002976 -0.003657 df C 31.081607 28.905887 7.910433 -0.001260 -0.003230 0.001652 df C 31.106077 28.752829 18.888197 -0.002382 -0.000823 -0.001418 df C 22.467471 21.725556 24.278542 -0.000591 0.001103 0.000450 df C 32.774130 20.318413 19.443660 -0.002096 -0.001603 -0.002068 df C 28.044497 8.888232 19.714546 -0.000973 0.003447 -0.001035 df C 28.280636 8.580705 7.238045 0.000407 0.002570 0.001941 df C 32.538468 20.188877 6.901123 -0.001700 0.000275 0.001730 df C 19.850905 14.359736 2.290449 -0.001041 0.000035 -0.000646 df C 21.545948 3.474643 7.557736 -0.000477 0.002018 0.002462 df C 21.273223 3.358751 18.780563 0.000033 0.003278 -0.002559 df C 19.535486 14.396582 24.096490 0.001264 -0.000969 0.000518 df H 4.588174 14.557785 5.715675 0.000045 0.001567 -0.000490 df H 6.410828 17.397203 5.966349 -0.002054 -0.000850 -0.000391 df H 3.717300 16.924032 7.972717 0.000333 -0.001369 0.001052 df H 11.856166 6.216174 8.224690 -0.000531 -0.001954 -0.000586 df H 15.025469 5.598700 7.197338 0.000720 0.000478 0.001189 df H 12.483014 5.788246 4.921099 -0.000135 0.000706 -0.000217 df H 4.637305 15.118510 21.318988 0.000913 -0.000447 0.000866 df H 4.959917 14.527612 17.992656 -0.001686 -0.000419 0.000239 df H 5.012308 17.721599 19.134999 -0.000522 0.001383 -0.001316 df H 14.662093 4.927526 18.634044 0.000106 0.000407 0.000545 df H 11.420347 5.023719 19.659426 -0.001056 0.000479 -0.000454 df H 13.679784 7.202325 20.936442 -0.001125 -0.001576 0.000108 df H 4.183536 24.511441 20.644130 -0.002266 0.000143 -0.002254 df H 2.287552 23.778242 17.971461 0.000847 0.000301 0.001635 df H 4.428094 26.377607 17.820828 -0.000894 -0.004710 -0.000429 df H 3.218898 22.638349 8.311741 0.001541 0.003477 -0.000051 df H 4.297912 24.237438 5.529170 -0.001479 0.000900 0.002096 df H 3.250972 26.015899 8.183695 0.000434 -0.000191 -0.001414 df H 13.554215 19.876417 0.524207 -0.000464 -0.001138 -0.002116 df H 16.558542 19.736431 2.091130 0.000255 -0.001233 0.001134 df H 14.630584 22.513133 2.395660 0.000482 0.001072 -0.002828 df H 16.427011 20.971479 24.980661 0.001255 0.003023 -0.001082 df H 14.517047 18.601579 23.468762 0.001421 -0.000631 0.001602 df H 13.089850 20.896129 25.540649 -0.000241 -0.001763 0.004555 df H 11.282091 29.141673 20.990375 -0.001053 0.001629 -0.000043 df H 8.852281 29.428716 18.666935 0.000231 -0.000249 0.000731 df H 10.504459 32.199736 19.749325 0.000746 0.000958 -0.000284 df H 22.034497 33.091529 18.216969 0.000628 0.001724 0.000495 df H 24.778860 31.427237 19.326303 0.001214 0.000022 -0.001141 df H 22.665629 32.931433 21.547479 -0.001113 -0.001663 0.000309 df H 22.632275 34.169242 6.699518 -0.000968 0.000268 0.000236 df H 22.884810 31.009849 5.512470 0.000343 0.002151 0.000045 df H 25.104176 32.110403 7.808975 0.000000 -0.000274 -0.000754 df H 9.391079 28.937354 7.177682 -0.000805 -0.000361 0.001166 df H 10.851514 31.077333 4.956785 0.000640 -0.000365 -0.000480 df H 11.461916 31.383543 8.281048 -0.001165 0.001243 -0.000413 df H 24.243534 21.761484 1.353140 0.005446 -0.002441 -0.008929 df H 20.847040 21.926505 1.068300 -0.004126 0.003264 -0.002061 df H 22.237106 19.771860 3.342149 -0.003179 -0.002805 0.004410 df H 31.010276 28.930380 5.846360 0.002188 0.000608 0.002616 df H 33.073895 28.842222 8.487282 0.000707 0.002097 -0.002294 df H 30.218122 30.606947 8.682608 0.002748 -0.004084 0.000437 df H 31.454403 30.711781 18.305181 0.000167 -0.000090 0.001747 df H 32.595521 27.534280 18.154803 -0.002952 0.002536 -0.000312 df H 31.062999 28.682854 20.954062 0.000978 0.001632 -0.001791 df H 20.884146 20.393247 24.400834 0.000528 -0.001103 -0.000969 df H 21.752755 23.656244 24.055593 -0.000447 0.000227 0.002485 df H 23.624636 21.578295 26.000730 0.000041 -0.001038 0.002212 df H 33.050964 22.284921 18.844539 -0.001026 0.000090 -0.000160 df H 34.595570 19.445413 19.928115 0.000308 -0.001581 -0.000548 df H 31.521408 20.279105 21.091306 0.001847 0.000531 0.001319 df H 28.272763 8.364844 17.727400 0.000099 -0.002184 0.001463 df H 26.700154 7.586891 20.603713 -0.000873 0.001874 0.000468 df H 29.876000 8.777469 20.674877 -0.000622 -0.002099 -0.001754 df H 28.222098 6.744173 8.202537 0.001041 0.000543 0.000980 df H 29.938765 8.649877 5.995150 -0.001027 -0.000772 -0.000880 df H 26.563535 8.847111 6.114419 0.001497 -0.000916 -0.000163 df H 32.437894 22.208884 7.373013 -0.000554 0.000805 0.001152 df H 33.585150 19.897896 5.132141 -0.000728 -0.000503 -0.000482 df H 33.460992 19.156674 8.440279 0.001670 0.000502 -0.000233 df H 20.839110 13.629024 0.610420 0.000603 0.000510 -0.003062 df H 19.529247 16.392998 2.047080 0.000788 0.000760 -0.000296 df H 18.043007 13.382738 2.534940 0.000394 -0.000223 -0.002409 df H 20.464555 2.815386 5.921248 0.000217 -0.001296 0.003093 df H 21.629781 1.928180 8.928794 -0.000242 -0.000626 -0.002367 df H 23.443683 4.023869 6.982531 -0.004547 -0.000446 0.000435 df H 22.526313 2.993048 20.384171 -0.000227 -0.001212 -0.003431 df H 21.590766 1.880023 17.373618 0.000093 0.000189 0.002849 df H 19.312254 3.332706 19.395305 0.004897 0.000654 -0.000942 df H 21.276348 15.331031 23.475694 -0.000336 0.001353 0.002057 df H 19.984875 12.918615 25.489890 0.001702 0.000944 0.004428 df H 18.260333 15.779170 24.981906 -0.002709 -0.000359 0.000059 df binding energy -20.7434165Ha -564.45732eV -13016.950kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -26.9884449Ha Electrostatic = -5.9569344Ha Exchange-correlation = 7.2636414Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3676010Ha ===================== Total DFT-D energy = -18978.9258266Ha Total Energy Binding E Time Iter Ef -18978.925827Ha -20.7434165Ha 27.6m 15 Df binding energy extrapolated to T=0K -20.7434165 Ha -564.45732 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 29 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.565420 10.943131 9.415123 2 S 7.632876 12.096763 11.379955 3 Au 8.482488 10.433911 4.484834 4 S 6.984317 9.950778 2.619279 5 Au 9.531617 12.762028 6.987830 6 Au 11.484863 14.071623 8.661297 7 Au 7.278013 13.381043 5.321671 8 Au 7.825322 8.219707 6.980643 9 Au 5.712843 9.268076 8.665570 10 Au 8.419267 5.923946 5.328862 11 Au 12.373228 11.908426 7.121145 12 Au 14.513806 10.714994 8.198084 13 Au 11.579548 14.217142 5.854928 14 Au 14.374558 10.629613 5.416089 15 Au 7.127727 11.052485 6.951013 16 S 4.743761 8.288843 10.650882 17 S 15.499102 10.109958 3.347783 18 Au 12.627604 9.030826 7.045614 19 Au 11.346742 10.740369 9.557243 20 S 12.910074 10.919181 11.423239 21 Au 11.026710 11.533480 4.649226 22 S 11.579922 12.769275 2.561661 23 Au 12.732528 6.670466 8.701598 24 S 11.162001 16.539236 5.188354 25 S 11.131649 15.327038 10.674992 26 Au 10.481133 7.051200 6.932551 27 S 14.105640 6.361032 10.663100 28 Au 12.917601 6.528063 5.888404 29 S 15.124813 5.795061 5.149601 30 S 16.678061 9.830477 8.855991 31 Au 8.399277 5.766338 8.129022 32 S 6.512904 4.363734 8.788147 33 S 7.373099 5.231405 3.283554 34 S 7.257969 14.719637 3.319948 35 Au 9.776022 8.382063 9.397442 36 S 9.346594 6.944901 11.343533 37 Au 10.730062 8.698691 4.532974 38 S 11.632507 7.397933 2.663684 39 Au 7.129477 13.513740 8.119530 40 Au 5.515115 9.173158 5.858724 41 S 3.779318 7.667022 5.041358 42 S 6.842940 15.821979 8.836029 43 Au 5.576174 6.286118 9.736189 44 Au 5.537616 6.457654 4.090006 45 Au 8.969952 15.644155 9.792984 46 Au 9.205389 15.693699 4.222859 47 Au 15.479517 8.031856 9.748546 48 Au 15.331226 7.908540 4.168116 49 Au 11.101305 5.323702 3.741601 50 S 10.487872 3.242768 4.725619 51 Au 11.088966 3.348736 6.985437 52 Au 10.513896 5.167677 10.254211 53 S 11.720693 3.393479 9.234923 54 Au 13.579453 13.302575 3.712933 55 S 15.613490 13.795000 4.804203 56 Au 15.166786 14.215985 7.072598 57 Au 13.957065 12.792265 10.379707 58 S 14.824944 14.736167 9.344351 59 Au 5.378548 11.376082 3.657649 60 S 3.933080 12.944520 4.677826 61 Au 3.737313 12.359528 6.941799 62 Au 5.532503 11.991739 10.269905 63 S 3.436511 11.791614 9.197078 64 Au 9.990827 10.023891 6.998284 65 C 2.809848 8.464964 3.714598 66 C 7.002889 3.453443 3.550946 67 C 2.929323 8.337263 10.349696 68 C 6.937889 3.258097 10.185068 69 C 2.188818 12.957931 9.831503 70 C 2.236488 12.850988 4.018716 71 C 7.734237 10.819808 1.175277 72 C 7.714111 10.882833 12.765486 73 C 5.649150 15.969404 10.217554 74 C 12.067617 16.891863 10.446769 75 C 12.241632 17.045451 3.796806 76 C 5.869399 15.900485 3.568292 77 C 11.869591 11.438247 1.267681 78 C 16.447678 15.296336 4.186021 79 C 16.460627 15.215342 9.995204 80 C 11.889274 11.496669 12.847651 81 C 17.343323 10.752041 10.289142 82 C 14.840509 4.703450 10.432488 83 C 14.965468 4.540713 3.830209 84 C 17.218615 10.683494 3.651917 85 C 10.504647 7.598845 1.212053 86 C 11.401625 1.838702 3.999382 87 C 11.257305 1.777374 9.938246 88 C 10.337734 7.618343 12.751313 89 H 2.427957 7.703648 3.024605 90 H 3.392464 9.206204 3.157256 91 H 1.967110 8.955812 4.218980 92 H 6.274013 3.289458 4.352318 93 H 7.951136 2.962705 3.808667 94 H 6.605727 3.063008 2.604134 95 H 2.453956 8.000371 11.281523 96 H 2.624675 7.687681 9.521303 97 H 2.652399 9.377866 10.125806 98 H 7.758846 2.607534 9.860711 99 H 6.043387 2.658437 10.403320 100 H 7.239030 3.811306 11.079088 101 H 2.213832 12.970896 10.924403 102 H 1.210521 12.582904 9.510088 103 H 2.343246 13.958428 9.430376 104 H 1.703368 11.979698 4.398384 105 H 2.274357 12.825900 2.925911 106 H 1.720340 13.767021 4.330625 107 H 7.172581 10.518147 0.277398 108 H 8.762403 10.444069 1.106578 109 H 7.742172 11.913437 1.267729 110 H 8.692800 11.097629 13.219196 111 H 7.682090 9.843532 12.419134 112 H 6.926851 11.057755 13.515530 113 H 5.970225 15.421109 11.107628 114 H 4.684425 15.573006 9.878117 115 H 5.558720 17.039367 10.450893 116 H 11.660153 17.511283 9.640005 117 H 13.112408 16.630577 10.227039 118 H 11.994134 17.426564 11.402435 119 H 11.976484 18.081584 3.545232 120 H 12.110120 16.409705 2.917073 121 H 13.284558 16.992093 4.132332 122 H 4.969545 15.312988 3.798266 123 H 5.742374 16.445416 2.623017 124 H 6.065385 16.607456 4.382142 125 H 12.829126 11.515681 0.716051 126 H 11.031778 11.603007 0.565320 127 H 11.767370 10.462818 1.768589 128 H 16.409931 15.309298 3.093761 129 H 17.501952 15.262646 4.491276 130 H 15.990741 16.196499 4.594638 131 H 16.644953 16.251975 9.686685 132 H 17.248807 14.570513 9.607108 133 H 16.437831 15.178313 11.088412 134 H 11.051414 10.791641 12.912365 135 H 11.511062 12.518345 12.729672 136 H 12.501619 11.418742 13.758994 137 H 17.489817 11.792673 9.972101 138 H 18.307187 10.290069 10.545504 139 H 16.680411 10.731240 11.161038 140 H 14.961302 4.426485 9.380936 141 H 14.129113 4.014810 10.903015 142 H 15.809698 4.644837 10.940674 143 H 14.934491 3.568863 4.340596 144 H 15.842912 4.577318 3.172497 145 H 14.056817 4.681690 3.235611 146 H 17.165394 11.752435 3.901630 147 H 17.772496 10.529513 2.715812 148 H 17.706795 10.137275 4.466403 149 H 11.027582 7.212169 0.323020 150 H 10.334433 8.674801 1.083268 151 H 9.547948 7.081840 1.341433 152 H 10.829376 1.489838 3.133390 153 H 11.445987 1.020349 4.724915 154 H 12.405863 2.129340 3.694996 155 H 11.920412 1.583853 10.786839 156 H 11.425341 0.994865 9.193723 157 H 10.219605 1.763592 10.263553 158 H 11.258959 8.112832 12.422802 159 H 10.575541 6.836237 13.488669 160 H 9.662952 8.349977 13.219855 ---------------------------------------------------------------------- Energy is -20.743416544 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.791 4.544 Dihedral: 7 39 9 40 -6.970 -5.496 Dihedral: 40 9 31 10 6.689 5.258 Dihedral: 10 31 23 28 -6.698 -5.341 Dihedral: 28 23 12 14 6.545 4.829 Dihedral: 14 12 6 13 -6.751 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 29 -18978.9258266 -0.0037486 0.008929 0.100734 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.559815Ha -20.3774054Ha 1.41E-02 27.7m 1 Ef -18978.555472Ha -20.3730621Ha 1.10E-02 27.8m 2 Ef -18978.562840Ha -20.3804296Ha 2.52E-03 27.8m 3 Ef -18978.562150Ha -20.3797401Ha 1.34E-03 27.9m 4 Ef -18978.562013Ha -20.3796032Ha 8.58E-04 27.9m 5 Ef -18978.561947Ha -20.3795371Ha 3.38E-04 28.0m 6 Ef -18978.561960Ha -20.3795500Ha 8.77E-05 28.0m 7 Ef -18978.561977Ha -20.3795668Ha 3.82E-05 28.1m 8 Ef -18978.561981Ha -20.3795712Ha 1.75E-05 28.1m 9 Ef -18978.561983Ha -20.3795726Ha 1.09E-05 28.2m 10 Ef -18978.561984Ha -20.3795743Ha 3.93E-06 28.2m 11 Ef -18978.561985Ha -20.3795754Ha 1.56E-06 28.2m 12 Ef -18978.561986Ha -20.3795757Ha 7.68E-07 28.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16763Ha -4.561eV Energy of Lowest Unoccupied Molecular Orbital: -0.11383Ha -3.097eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.235979 20.769536 17.797270 -0.004866 -0.002627 0.000522 df S 14.418836 22.873063 21.506446 0.005851 -0.000733 0.003187 df Au 16.020214 19.616499 8.478292 -0.000446 0.006442 -0.000414 df S 13.172906 18.804144 4.949832 0.002646 -0.003236 -0.003203 df Au 18.006899 24.121160 13.208878 0.000389 -0.001925 -0.001634 df Au 21.693347 26.604046 16.380466 0.003537 0.007748 0.001163 df Au 13.753007 25.285041 10.036108 -0.005738 0.007407 -0.001121 df Au 14.788562 15.542414 13.193683 0.000545 0.000736 0.000038 df Au 10.790919 17.512815 16.391833 -0.009045 -0.001045 0.002017 df Au 15.886540 11.194120 10.058301 -0.004230 -0.009798 -0.002846 df Au 23.402611 22.523360 13.470274 0.000901 0.000951 0.003168 df Au 27.442909 20.237740 15.490857 -0.009121 -0.001132 -0.002415 df Au 21.880862 26.869693 11.073042 -0.005479 -0.010297 0.002524 df Au 27.174346 20.080115 10.233174 0.010475 0.000526 -0.001184 df Au 13.457369 20.886200 13.132258 0.000546 -0.000203 -0.000695 df S 8.962034 15.656284 20.138108 -0.002088 0.000270 0.002779 df S 29.288837 19.102697 6.320101 0.002320 0.001743 -0.002949 df Au 23.864654 17.065136 13.317110 -0.001836 -0.000004 -0.000929 df Au 21.481108 20.215059 18.055137 -0.001919 0.005728 0.001655 df S 24.420494 20.635366 21.587428 -0.001274 -0.003555 0.003913 df Au 20.770836 21.850549 8.795787 0.003699 0.000314 0.001885 df S 21.876805 24.124902 4.842127 -0.006808 0.001153 -0.000153 df Au 24.071422 12.605030 16.448499 0.006700 -0.007780 0.003366 df S 21.092304 31.249309 9.804494 0.000212 0.002308 -0.000778 df S 21.031346 28.964515 20.182949 0.001955 0.000688 0.001737 df Au 19.810417 13.327015 13.095252 -0.000636 0.000569 -0.001207 df S 26.643658 12.018758 20.157109 -0.000340 -0.004291 0.001478 df Au 24.410638 12.345420 11.130988 -0.006842 0.007696 0.001071 df S 28.569738 10.948274 9.733857 0.000356 -0.002613 -0.000489 df S 31.522789 18.568185 16.739097 0.001549 0.001317 0.000348 df Au 15.871015 10.896543 15.347349 0.003219 0.008579 -0.002156 df S 12.310997 8.247329 16.609861 -0.001503 -0.002293 0.000849 df S 13.924908 9.885790 6.194627 0.001644 -0.002876 -0.000727 df S 13.718128 27.819632 6.264694 -0.001938 0.000413 -0.001575 df Au 18.391272 15.840044 17.758419 0.004065 -0.002869 0.000037 df S 17.657794 13.120491 21.428819 -0.002092 0.004706 0.002599 df Au 20.339538 16.459550 8.569651 -0.003000 -0.002481 -0.000594 df S 21.990906 13.965111 5.041141 0.001197 0.003763 -0.003577 df Au 13.481110 25.545477 15.332312 0.007574 -0.005861 -0.002893 df Au 10.418488 17.328617 11.076458 0.011078 0.000403 0.001893 df S 7.139034 14.497117 9.532172 -0.002030 0.000520 -0.000484 df S 12.931676 29.893880 16.699086 -0.001522 0.001284 0.000610 df Au 10.527282 11.868952 18.417661 -0.001273 -0.001407 0.000237 df Au 10.447014 12.192550 7.717635 -0.000377 -0.001434 -0.000279 df Au 16.947026 29.576884 18.526729 -0.000609 0.001669 0.000037 df Au 17.396569 29.669359 7.960507 0.000869 0.002032 -0.000110 df Au 29.260189 15.180180 18.449981 0.002984 0.002291 0.000439 df Au 28.987944 14.936916 7.860539 0.001778 0.000270 -0.000501 df Au 20.969643 10.064216 7.086796 -0.001439 -0.002571 0.000215 df S 19.814759 6.137606 8.959145 0.001995 -0.001142 0.000325 df Au 20.957789 6.337249 13.201609 0.000657 -0.005281 0.000029 df Au 19.863102 9.764847 19.359728 0.002465 -0.003765 -0.001501 df S 22.150715 6.429399 17.435091 -0.002253 -0.001737 0.000539 df Au 25.672452 25.127434 7.033942 0.006109 -0.000273 0.001934 df S 29.491853 26.060541 9.093707 -0.003957 0.003401 -0.001677 df Au 28.656743 26.859167 13.361294 0.002796 0.002055 -0.000658 df Au 26.368975 24.177405 19.604388 0.001074 0.003505 0.000770 df S 28.008682 27.842230 17.630839 0.002148 0.000246 -0.000064 df Au 10.170750 21.503941 6.921302 -0.002120 0.002538 -0.000960 df S 7.440274 24.460333 8.862991 -0.002308 -0.000985 0.000635 df Au 7.064975 23.350633 13.120347 -0.003800 0.001608 0.000364 df Au 10.451908 22.660311 19.399397 -0.004322 -0.000899 -0.000637 df S 6.503120 22.271391 17.361015 -0.000755 0.002788 -0.000830 df Au 18.879527 18.948748 13.224376 -0.000493 -0.000527 -0.001411 df C 5.310919 15.997943 7.006280 0.001823 -0.001689 0.000824 df C 13.221398 6.533625 6.708984 0.000786 0.002710 0.001682 df C 5.539999 15.743051 19.559441 0.002067 0.000873 -0.001604 df C 13.119618 6.161960 19.253853 0.000101 0.001451 -0.001122 df C 4.160934 24.497234 18.581152 0.002912 -0.000358 -0.000094 df C 4.234589 24.265354 7.594312 0.002812 -0.001014 0.001120 df C 14.603684 20.455973 2.237646 0.000925 0.000782 0.001082 df C 14.555525 20.566007 24.106705 -0.002836 -0.000074 -0.000772 df C 10.677832 30.167339 19.314769 0.001436 -0.000919 -0.001372 df C 22.792144 31.921598 19.742651 -0.000038 -0.002107 -0.001750 df C 23.133634 32.199943 7.170739 -0.000939 -0.001336 0.001400 df C 11.102605 30.051982 6.741668 0.000973 -0.001915 0.001487 df C 22.452584 21.634324 2.419077 0.004063 -0.000810 -0.001428 df C 31.050232 28.906190 7.906412 -0.002494 -0.002666 0.000759 df C 31.105174 28.729639 18.886400 -0.001684 -0.001494 -0.000883 df C 22.473294 21.738473 24.260947 -0.001176 0.000991 -0.000422 df C 32.766406 20.315904 19.448940 -0.002768 -0.001860 -0.002317 df C 28.062705 8.893436 19.716510 0.000055 0.002735 -0.000807 df C 28.277061 8.582236 7.225601 0.000752 0.002417 0.001127 df C 32.536135 20.172669 6.899376 -0.002475 -0.000284 0.001927 df C 19.845190 14.349050 2.314544 -0.001254 0.000308 0.000314 df C 21.558724 3.492824 7.565925 0.000553 0.001857 0.002618 df C 21.256035 3.372042 18.776275 -0.001065 0.002523 -0.002414 df C 19.546388 14.382369 24.075430 0.001112 -0.001733 -0.000268 df H 4.589299 14.545684 5.708188 -0.000538 -0.000388 -0.001622 df H 6.429935 17.396394 5.959636 -0.000620 0.000472 -0.000747 df H 3.724533 16.935104 7.969195 -0.000354 -0.000711 0.002487 df H 11.853513 6.231945 8.238794 -0.001277 -0.001666 0.000857 df H 15.025127 5.624110 7.192370 0.001624 0.001385 0.001455 df H 12.467150 5.797234 4.914813 -0.000562 0.000697 -0.002218 df H 4.637419 15.102566 21.322539 0.000598 -0.000758 0.002746 df H 4.977812 14.524161 17.977656 -0.001445 -0.000998 -0.001157 df H 5.027382 17.715282 19.140044 0.000017 0.002126 -0.001571 df H 14.667973 4.930678 18.628259 0.000758 0.000013 -0.000271 df H 11.421803 5.030519 19.664245 -0.002582 -0.000347 -0.000703 df H 13.698244 7.217026 20.939101 -0.000587 -0.000397 0.001132 df H 4.204705 24.512898 20.650931 -0.001995 0.000688 -0.000512 df H 2.322060 23.780837 17.947141 0.001044 -0.000688 0.000122 df H 4.445777 26.395238 17.832227 -0.001566 -0.003620 -0.000429 df H 3.215853 22.616209 8.298782 0.000290 0.003033 0.000072 df H 4.322391 24.223656 5.525388 -0.001123 0.000290 0.000427 df H 3.259318 25.992843 8.203719 0.000437 0.000493 0.000020 df H 13.530256 19.894986 0.538137 -0.002258 -0.001704 -0.003357 df H 16.547450 19.735390 2.119253 0.001459 -0.001888 0.001911 df H 14.621813 22.525292 2.424174 0.000252 0.002337 -0.002661 df H 16.416604 20.970178 24.949870 0.002921 0.004164 -0.001691 df H 14.481579 18.602678 23.440429 0.001118 -0.001703 0.001107 df H 13.062064 20.900571 25.523783 -0.001913 -0.001572 0.005206 df H 11.288131 29.119609 20.993428 -0.000310 0.000610 0.001055 df H 8.855425 29.421468 18.659625 -0.000306 -0.000575 -0.000165 df H 10.509942 32.194930 19.754002 0.000669 0.002762 -0.000405 df H 22.022706 33.075820 18.200862 0.000129 0.001829 -0.000899 df H 24.766112 31.417729 19.327024 0.001596 -0.000736 -0.001590 df H 22.650087 32.937885 21.550974 -0.001336 -0.001225 0.002255 df H 22.626989 34.161550 6.697815 -0.001475 0.001748 0.000417 df H 22.885861 30.987861 5.511148 0.000040 0.001040 -0.000927 df H 25.104382 32.103195 7.813773 0.000690 -0.000319 -0.000126 df H 9.405841 28.932041 7.172981 -0.000769 -0.001136 0.001385 df H 10.862654 31.088850 4.953871 0.000582 0.000121 -0.002177 df H 11.478051 31.374026 8.293772 -0.000648 0.001418 0.000692 df H 24.261884 21.776673 1.373300 0.004747 -0.003471 -0.008598 df H 20.869250 21.939139 1.093984 -0.003720 0.003792 -0.000935 df H 22.275892 19.782824 3.344498 -0.002535 -0.001674 0.003278 df H 30.993801 28.930371 5.838047 0.002000 0.001245 0.001066 df H 33.033688 28.825555 8.514409 0.000603 0.001056 -0.000865 df H 30.196962 30.618079 8.670933 0.003252 -0.003171 0.000439 df H 31.452262 30.685857 18.286172 -0.000174 0.000430 0.000497 df H 32.608302 27.514713 18.166851 -0.001656 0.002571 -0.000454 df H 31.042916 28.660149 20.956004 0.000880 0.001065 -0.000146 df H 20.895253 20.394853 24.371421 -0.000178 -0.001990 -0.001919 df H 21.753952 23.670218 24.029309 -0.000736 0.001475 0.002576 df H 23.642182 21.606307 25.983159 0.001980 -0.000789 0.003282 df H 33.037988 22.279574 18.828434 -0.001219 0.000913 -0.001377 df H 34.592530 19.441271 19.938194 0.002107 -0.002755 -0.000448 df H 31.499653 20.278882 21.091772 0.000382 0.000264 0.002516 df H 28.284251 8.396378 17.716953 -0.000460 -0.001742 -0.000770 df H 26.699252 7.596731 20.594837 -0.003186 0.001785 0.001109 df H 29.898459 8.799564 20.686133 0.002010 -0.001430 -0.000324 df H 28.206601 6.747071 8.201451 0.000671 -0.000437 0.002474 df H 29.949454 8.659528 5.991947 0.001199 -0.000228 -0.001980 df H 26.553455 8.861112 6.105217 -0.000433 -0.000379 -0.000556 df H 32.418034 22.194141 7.367436 -0.001699 0.001124 0.001411 df H 33.585840 19.877896 5.125777 -0.000174 -0.000859 -0.002591 df H 33.448045 19.145211 8.453784 0.001820 -0.000226 0.001293 df H 20.831999 13.600226 0.635536 0.001845 -0.000816 -0.003886 df H 19.528661 16.386996 2.077755 0.000618 0.001959 0.000326 df H 18.036798 13.372541 2.571637 -0.000068 -0.000753 -0.002204 df H 20.469902 2.859122 5.918988 -0.000997 -0.001047 0.001703 df H 21.641579 1.937891 8.930142 0.000467 -0.000738 -0.001644 df H 23.465705 4.029615 6.998881 -0.003298 -0.001291 0.000201 df H 22.511286 3.030863 20.390181 0.001213 -0.000419 -0.001697 df H 21.581603 1.897832 17.362603 -0.000360 -0.000014 0.001461 df H 19.288194 3.330397 19.382166 0.003430 -0.000425 -0.000565 df H 21.295819 15.303608 23.450652 0.000454 0.001533 0.001833 df H 19.991032 12.894821 25.465964 0.002294 -0.000399 0.004862 df H 18.271976 15.777395 24.951459 -0.004151 0.000627 -0.000280 df binding energy -20.7478773Ha -564.57871eV -13019.750kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.1720819Ha Electrostatic = -5.7673161Ha Exchange-correlation = 7.2539000Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3683016Ha ===================== Total DFT-D energy = -18978.9302873Ha Total Energy Binding E Time Iter Ef -18978.930287Ha -20.7478773Ha 28.5m 14 Df binding energy extrapolated to T=0K -20.7478773 Ha -564.57871 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 30 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.591710 10.990765 9.417910 2 S 7.630119 12.103904 11.380721 3 Au 8.477532 10.380604 4.486519 4 S 6.970801 9.950725 2.619338 5 Au 9.528841 12.764368 6.989837 6 Au 11.479625 14.078255 8.668169 7 Au 7.277778 13.380267 5.310880 8 Au 7.825770 8.224691 6.981796 9 Au 5.710309 9.267382 8.674184 10 Au 8.406795 5.923673 5.322624 11 Au 12.384128 11.918849 7.128162 12 Au 14.522162 10.709351 8.197408 13 Au 11.578853 14.218829 5.859602 14 Au 14.380045 10.625939 5.415163 15 Au 7.121333 11.052501 6.949292 16 S 4.742504 8.284949 10.656628 17 S 15.498985 10.108712 3.344454 18 Au 12.628631 9.030481 7.047111 19 Au 11.367313 10.697348 9.554367 20 S 12.922769 10.919765 11.423575 21 Au 10.991453 11.562812 4.654530 22 S 11.576707 12.766348 2.562343 23 Au 12.738048 6.670294 8.704171 24 S 11.161567 16.536422 5.188315 25 S 11.129309 15.327361 10.680357 26 Au 10.483221 7.052353 6.929709 27 S 14.099217 6.360053 10.666683 28 Au 12.917553 6.532915 5.890265 29 S 15.118455 5.793577 5.150935 30 S 16.681142 9.825860 8.857949 31 Au 8.398579 5.766202 8.121467 32 S 6.514699 4.364298 8.789560 33 S 7.368744 5.231335 3.278056 34 S 7.259321 14.721515 3.315133 35 Au 9.732242 8.382191 9.397351 36 S 9.344102 6.943065 11.339643 37 Au 10.763220 8.710019 4.534864 38 S 11.637086 7.390019 2.667657 39 Au 7.133896 13.518085 8.113510 40 Au 5.513226 9.169909 5.861409 41 S 3.777814 7.671544 5.044208 42 S 6.843148 15.819160 8.836776 43 Au 5.570798 6.280779 9.746207 44 Au 5.528322 6.452020 4.083997 45 Au 8.967980 15.651413 9.803923 46 Au 9.205868 15.700349 4.212519 47 Au 15.483825 8.033006 9.763309 48 Au 15.339759 7.904275 4.159618 49 Au 11.096657 5.325754 3.750171 50 S 10.485519 3.247881 4.740975 51 Au 11.090385 3.353528 6.985991 52 Au 10.511101 5.167334 10.244727 53 S 11.721654 3.402291 9.226253 54 Au 13.585276 13.296866 3.722202 55 S 15.606416 13.790644 4.812183 56 Au 15.164495 14.213259 7.070492 57 Au 13.953860 12.794132 10.374195 58 S 14.821556 14.733474 9.329838 59 Au 5.382129 11.379395 3.662595 60 S 3.937224 12.943851 4.690093 61 Au 3.738624 12.356623 6.942989 62 Au 5.530912 11.991320 10.265719 63 S 3.441303 11.785513 9.187054 64 Au 9.990615 10.027245 6.998039 65 C 2.810417 8.465747 3.707564 66 C 6.996462 3.457445 3.550241 67 C 2.931641 8.330864 10.350410 68 C 6.942603 3.260769 10.188700 69 C 2.201872 12.963378 9.832722 70 C 2.240848 12.840672 4.018737 71 C 7.727937 10.824835 1.184111 72 C 7.702452 10.883062 12.756719 73 C 5.650465 15.963868 10.220936 74 C 12.061083 16.892182 10.447361 75 C 12.241792 17.039476 3.794592 76 C 5.875246 15.902824 3.567537 77 C 11.881396 11.448391 1.280120 78 C 16.431075 15.296497 4.183893 79 C 16.460149 15.203070 9.994252 80 C 11.892355 11.503504 12.838340 81 C 17.339235 10.750714 10.291936 82 C 14.850144 4.706204 10.433528 83 C 14.963576 4.541524 3.823623 84 C 17.217381 10.674917 3.650992 85 C 10.501622 7.593190 1.224804 86 C 11.408385 1.848323 4.003715 87 C 11.248209 1.784408 9.935977 88 C 10.343503 7.610822 12.740169 89 H 2.428552 7.697245 3.020643 90 H 3.402575 9.205775 3.153703 91 H 1.970938 8.961671 4.217117 92 H 6.272609 3.297803 4.359782 93 H 7.950955 2.976151 3.806038 94 H 6.597332 3.067764 2.600807 95 H 2.454017 7.991934 11.283402 96 H 2.634144 7.685855 9.513366 97 H 2.660376 9.374523 10.128475 98 H 7.761957 2.609202 9.857650 99 H 6.044158 2.662036 10.405870 100 H 7.248798 3.819086 11.080495 101 H 2.225034 12.971667 10.928002 102 H 1.228781 12.584277 9.497218 103 H 2.352604 13.967758 9.436408 104 H 1.701756 11.967983 4.391526 105 H 2.287311 12.818607 2.923909 106 H 1.724757 13.754820 4.341221 107 H 7.159903 10.527973 0.284770 108 H 8.756533 10.443519 1.121460 109 H 7.737530 11.919871 1.282818 110 H 8.687293 11.096940 13.202903 111 H 7.663321 9.844113 12.404141 112 H 6.912147 11.060106 13.506604 113 H 5.973421 15.409433 11.109243 114 H 4.686089 15.569170 9.874248 115 H 5.561622 17.036823 10.453368 116 H 11.653914 17.502970 9.631482 117 H 13.105662 16.625546 10.227421 118 H 11.985910 17.429978 11.404285 119 H 11.973687 18.077514 3.544331 120 H 12.110676 16.398070 2.916374 121 H 13.284667 16.988279 4.134871 122 H 4.977357 15.310177 3.795778 123 H 5.748269 16.451511 2.621476 124 H 6.073923 16.602420 4.388875 125 H 12.838836 11.523719 0.726719 126 H 11.043532 11.609692 0.578911 127 H 11.787894 10.468620 1.769832 128 H 16.401213 15.309293 3.089362 129 H 17.480675 15.253827 4.505631 130 H 15.979544 16.202390 4.588460 131 H 16.643820 16.238256 9.676626 132 H 17.255570 14.560159 9.613484 133 H 16.427204 15.166298 11.089440 134 H 11.057292 10.792492 12.896800 135 H 11.511695 12.525740 12.715763 136 H 12.510904 11.433565 13.749696 137 H 17.482950 11.789843 9.963578 138 H 18.305579 10.287877 10.550838 139 H 16.668898 10.731122 11.161285 140 H 14.967381 4.443172 9.375408 141 H 14.128636 4.020017 10.898318 142 H 15.821583 4.656529 10.946630 143 H 14.926290 3.570396 4.340021 144 H 15.848568 4.582425 3.170802 145 H 14.051483 4.689098 3.230742 146 H 17.154885 11.744634 3.898679 147 H 17.772861 10.518929 2.712444 148 H 17.699943 10.131209 4.473550 149 H 11.023819 7.196930 0.336311 150 H 10.334123 8.671625 1.099501 151 H 9.544662 7.076444 1.360852 152 H 10.832206 1.512982 3.132193 153 H 11.452230 1.025488 4.725628 154 H 12.417516 2.132380 3.703648 155 H 11.912460 1.603864 10.790019 156 H 11.420492 1.004289 9.187894 157 H 10.206873 1.762370 10.256601 158 H 11.269262 8.098321 12.409550 159 H 10.578799 6.823645 13.476008 160 H 9.669113 8.349038 13.203743 ---------------------------------------------------------------------- Energy is -20.747877302 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.765 4.544 Dihedral: 7 39 9 40 -6.869 -5.496 Dihedral: 40 9 31 10 6.511 5.258 Dihedral: 10 31 23 28 -6.625 -5.341 Dihedral: 28 23 12 14 6.468 4.829 Dihedral: 14 12 6 13 -6.767 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 30 -18978.9302873 -0.0044608 0.008598 0.106283 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.562948Ha -20.3805383Ha 1.41E-02 28.6m 1 Ef -18978.559046Ha -20.3766360Ha 1.10E-02 28.7m 2 Ef -18978.566442Ha -20.3840323Ha 2.57E-03 28.7m 3 Ef -18978.565710Ha -20.3832996Ha 1.37E-03 28.7m 4 Ef -18978.565561Ha -20.3831505Ha 8.47E-04 28.8m 5 Ef -18978.565494Ha -20.3830839Ha 3.24E-04 28.8m 6 Ef -18978.565508Ha -20.3830976Ha 8.99E-05 28.9m 7 Ef -18978.565525Ha -20.3831151Ha 3.85E-05 28.9m 8 Ef -18978.565530Ha -20.3831199Ha 1.78E-05 29.0m 9 Ef -18978.565531Ha -20.3831213Ha 1.09E-05 29.0m 10 Ef -18978.565532Ha -20.3831222Ha 6.45E-06 29.1m 11 Ef -18978.565533Ha -20.3831234Ha 2.29E-06 29.1m 12 Ef -18978.565534Ha -20.3831239Ha 1.04E-06 29.2m 13 Ef -18978.565534Ha -20.3831240Ha 6.02E-07 29.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16770Ha -4.563eV Energy of Lowest Unoccupied Molecular Orbital: -0.11380Ha -3.097eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.292123 20.859003 17.805377 -0.004830 -0.001307 0.001748 df S 14.406296 22.885835 21.503616 0.005104 -0.001973 0.002765 df Au 16.014808 19.510216 8.478682 -0.000469 0.005852 -0.001524 df S 13.146284 18.809277 4.955368 0.001611 -0.000989 -0.002278 df Au 18.000928 24.128612 13.215337 -0.000276 -0.002122 -0.001476 df Au 21.685025 26.617254 16.391486 0.003286 0.008430 0.002541 df Au 13.752026 25.281327 10.017709 -0.005748 0.007780 -0.002452 df Au 14.788822 15.550622 13.195569 0.000792 0.000969 0.000246 df Au 10.784754 17.511013 16.404343 -0.009293 -0.001146 0.003143 df Au 15.865942 11.196169 10.050788 -0.004832 -0.010155 -0.003649 df Au 23.421471 22.541421 13.476392 0.001611 0.001913 0.003377 df Au 27.456325 20.228271 15.498981 -0.007842 -0.001505 -0.001554 df Au 21.883760 26.876206 11.072750 -0.005398 -0.009645 0.001690 df Au 27.184116 20.075349 10.233027 0.010740 0.000405 -0.002034 df Au 13.442663 20.886926 13.129973 -0.000375 -0.000618 -0.001204 df S 8.962694 15.644487 20.142140 -0.002292 -0.000428 0.001615 df S 29.286514 19.094491 6.320150 0.002368 0.001900 -0.002053 df Au 23.870168 17.064139 13.321190 -0.001662 -0.000904 -0.001077 df Au 21.519675 20.128054 18.050519 -0.001775 0.005329 0.002524 df S 24.444064 20.640926 21.581941 -0.000747 -0.002221 0.003369 df Au 20.699748 21.902718 8.797043 0.003032 0.001722 0.001123 df S 21.882930 24.114741 4.839569 -0.005986 -0.003396 -0.004120 df Au 24.082340 12.604603 16.448827 0.006944 -0.007748 0.003944 df S 21.087244 31.239429 9.803305 -0.000436 0.001109 0.000070 df S 21.020224 28.966424 20.188784 0.001286 0.000626 0.000375 df Au 19.815647 13.326008 13.092020 0.000495 0.000076 -0.001662 df S 26.635882 12.024562 20.160832 -0.001016 -0.002877 0.000670 df Au 24.410477 12.352373 11.128050 -0.006709 0.007901 0.001138 df S 28.558489 10.952944 9.734094 -0.000398 -0.001251 0.000669 df S 31.523848 18.555411 16.744140 0.000523 0.001224 -0.000328 df Au 15.870119 10.894466 15.342087 0.002831 0.008008 -0.001679 df S 12.314768 8.255446 16.613613 -0.001263 -0.001307 0.000283 df S 13.910972 9.890542 6.187572 0.001409 -0.003015 -0.000113 df S 13.726211 27.825599 6.260501 -0.001655 0.000956 -0.000349 df Au 18.306484 15.845385 17.761757 0.003302 -0.003770 0.001005 df S 17.656699 13.110521 21.418269 -0.000547 0.004617 0.002431 df Au 20.402841 16.484021 8.571239 -0.002538 -0.002458 -0.001225 df S 21.996695 13.945564 5.054004 0.000038 0.002296 -0.003172 df Au 13.485411 25.552688 15.331044 0.007981 -0.004987 -0.002342 df Au 10.411422 17.325715 11.073248 0.010340 -0.000003 0.001199 df S 7.142309 14.502290 9.535304 -0.000363 0.000540 0.000868 df S 12.938191 29.886478 16.701881 -0.000773 0.000181 -0.000148 df Au 10.521081 11.863725 18.433804 -0.001772 -0.000816 0.000818 df Au 10.433693 12.184893 7.708350 -0.000150 -0.001976 -0.000625 df Au 16.945407 29.585041 18.544848 0.000145 0.001773 0.000584 df Au 17.395967 29.675685 7.943569 0.000382 0.001993 -0.000680 df Au 29.262260 15.179853 18.473304 0.003090 0.002185 0.000945 df Au 28.999027 14.931274 7.847385 0.002263 0.000578 -0.000882 df Au 20.964231 10.073268 7.100028 -0.000730 -0.000998 -0.000705 df S 19.801604 6.150444 8.984989 -0.000132 0.000674 0.004185 df Au 20.958732 6.355526 13.202198 0.000474 -0.005334 -0.000678 df Au 19.854161 9.769293 19.346282 0.001589 -0.003513 -0.001084 df S 22.161534 6.451334 17.419620 -0.000349 0.001355 -0.002607 df Au 25.674406 25.119051 7.046414 0.006826 0.000373 0.001972 df S 29.486620 26.042189 9.110216 -0.004113 0.000626 0.001451 df Au 28.648246 26.850722 13.359320 0.002816 0.002219 -0.000390 df Au 26.361026 24.173019 19.594591 0.000569 0.002051 0.001907 df S 27.994671 27.839568 17.605979 -0.000445 0.000447 -0.003469 df Au 10.181716 21.503898 6.930254 -0.000726 0.000815 -0.002143 df S 7.454721 24.464947 8.882804 0.000253 0.000099 0.003396 df Au 7.074070 23.342335 13.121400 -0.003964 0.001656 0.000325 df Au 10.455854 22.661619 19.394622 -0.003444 -0.000317 0.000309 df S 6.512873 22.250524 17.344461 0.000448 -0.000351 -0.004019 df Au 18.879648 18.955595 13.225843 -0.000769 -0.000710 -0.001454 df C 5.310230 16.001611 6.994776 0.000489 -0.001223 -0.000219 df C 13.210021 6.539279 6.705275 0.000435 0.002133 0.001258 df C 5.543977 15.730881 19.563020 0.001994 0.000505 -0.000990 df C 13.128191 6.165959 19.259921 0.000016 0.000993 -0.000517 df C 4.182410 24.508537 18.582573 0.002286 0.000528 0.000848 df C 4.239816 24.246409 7.593666 0.001776 -0.001019 0.000193 df C 14.591036 20.463427 2.255342 0.000792 0.000167 0.001123 df C 14.538993 20.567227 24.088874 -0.002304 0.000544 -0.000248 df C 10.679285 30.157746 19.320790 0.001099 -0.000591 -0.000736 df C 22.779680 31.922900 19.746536 -0.000333 -0.001814 -0.001162 df C 23.134496 32.189854 7.166748 -0.000744 -0.001002 0.000890 df C 11.113231 30.056751 6.738176 0.001123 -0.001617 0.000983 df C 22.467705 21.655010 2.447665 0.003353 0.001999 0.000628 df C 31.021088 28.910072 7.902345 -0.002679 -0.001707 -0.000366 df C 31.106174 28.707314 18.884944 -0.000765 -0.001326 0.000022 df C 22.480475 21.749208 24.241643 -0.001285 0.000361 -0.000470 df C 32.761561 20.315609 19.454632 -0.002161 -0.001404 -0.001611 df C 28.077951 8.896515 19.719597 0.000867 0.000722 -0.000246 df C 28.272325 8.581234 7.214574 0.000994 0.001046 -0.000016 df C 32.534749 20.157544 6.895018 -0.002178 -0.000553 0.001297 df C 19.841412 14.338343 2.340550 -0.000627 0.000686 0.000372 df C 21.571385 3.509893 7.570865 0.000722 0.001133 0.002050 df C 21.239181 3.383143 18.774591 -0.001282 0.001172 -0.001606 df C 19.554418 14.371049 24.052563 0.000251 -0.001714 -0.000110 df H 4.592069 14.534786 5.704706 -0.000861 -0.001984 -0.002269 df H 6.448773 17.394792 5.955344 0.000674 0.001455 -0.000814 df H 3.728690 16.949208 7.960397 -0.000808 -0.000121 0.003194 df H 11.854496 6.250062 8.250394 -0.001376 -0.001070 0.001770 df H 15.021773 5.644355 7.185647 0.001887 0.002094 0.001627 df H 12.452166 5.802938 4.911008 -0.000520 0.000839 -0.003060 df H 4.634652 15.088274 21.323050 0.000479 -0.000556 0.003347 df H 4.997906 14.523739 17.965604 -0.000785 -0.000935 -0.001867 df H 5.040386 17.705842 19.146957 0.000472 0.002065 -0.001693 df H 14.672625 4.932110 18.624651 0.001078 -0.000334 -0.000702 df H 11.427089 5.035993 19.670637 -0.003198 -0.000880 -0.000950 df H 13.716826 7.231632 20.938367 -0.000168 0.000592 0.001673 df H 4.227715 24.514366 20.657942 -0.001527 0.001245 0.001607 df H 2.353015 23.785191 17.923439 0.001211 -0.001654 -0.001387 df H 4.459835 26.419518 17.846286 -0.002280 -0.001053 -0.000573 df H 3.207876 22.592155 8.284380 -0.001677 0.001842 0.000306 df H 4.346674 24.209379 5.520960 -0.000641 -0.000364 -0.001286 df H 3.265580 25.969815 8.223417 0.000479 0.001024 0.001415 df H 13.509753 19.915373 0.555105 -0.003008 -0.001713 -0.003488 df H 16.535199 19.737919 2.142799 0.002114 -0.001998 0.002325 df H 14.613637 22.532672 2.454374 0.000084 0.002674 -0.002499 df H 16.405118 20.961764 24.925113 0.003251 0.004507 -0.002273 df H 14.446285 18.606301 23.413027 0.000729 -0.002153 0.000938 df H 13.038011 20.907570 25.497542 -0.002702 -0.001495 0.004747 df H 11.294132 29.097609 20.993441 0.000355 -0.000212 0.001671 df H 8.857611 29.416094 18.654262 -0.000664 -0.000656 -0.000684 df H 10.512774 32.187150 19.759910 0.000487 0.003459 -0.000628 df H 22.012206 33.056900 18.187481 -0.000082 0.001275 -0.001757 df H 24.751823 31.410943 19.329809 0.001526 -0.001081 -0.001943 df H 22.638237 32.948209 21.552039 -0.001213 -0.001019 0.003154 df H 22.625185 34.152594 6.694764 -0.001538 0.002429 0.000674 df H 22.887197 30.965470 5.512657 -0.000248 0.000041 -0.001513 df H 25.104692 32.097817 7.816925 0.001136 -0.000220 0.000189 df H 9.420293 28.929874 7.166561 -0.000510 -0.001420 0.001514 df H 10.870975 31.101204 4.953466 0.000379 0.000197 -0.002812 df H 11.494094 31.361350 8.304135 -0.000168 0.000957 0.001281 df H 24.270544 21.800354 1.411772 0.001870 -0.004324 -0.006353 df H 20.894050 21.942745 1.119938 -0.001649 0.003431 0.001154 df H 22.314948 19.793799 3.338340 -0.001675 0.000799 0.000948 df H 30.975049 28.929720 5.828601 0.001610 0.001862 -0.000918 df H 32.993926 28.808480 8.542026 0.000272 -0.000248 0.000607 df H 30.175868 30.637153 8.656583 0.003326 -0.000931 0.000595 df H 31.451253 30.660121 18.266543 -0.000479 0.000846 -0.000783 df H 32.627155 27.495379 18.180911 0.000644 0.002129 -0.000679 df H 31.023241 28.636512 20.958226 0.000710 0.000391 0.001532 df H 20.905133 20.399823 24.346555 -0.000746 -0.002300 -0.002499 df H 21.755793 23.680403 24.001677 -0.000919 0.002217 0.002700 df H 23.657202 21.634654 25.961828 0.002984 -0.000371 0.003434 df H 33.029285 22.274818 18.817042 -0.001292 0.001044 -0.002006 df H 34.588325 19.442046 19.949766 0.002700 -0.003098 -0.000573 df H 31.478318 20.278389 21.087140 -0.000705 -0.000078 0.002829 df H 28.295362 8.428800 17.708908 -0.001003 -0.001165 -0.002538 df H 26.702931 7.598826 20.584994 -0.004640 0.001563 0.001324 df H 29.916008 8.823914 20.697085 0.003815 -0.000614 0.000753 df H 28.190179 6.746556 8.195217 0.000285 -0.001054 0.003162 df H 29.957667 8.669904 5.992971 0.002786 0.000380 -0.002461 df H 26.544406 8.874652 6.098080 -0.001858 0.000117 -0.000613 df H 32.403427 22.178663 7.360261 -0.002445 0.000937 0.001593 df H 33.588810 19.860319 5.122265 0.000023 -0.000830 -0.003382 df H 33.431823 19.135716 8.464227 0.001423 -0.000551 0.002212 df H 20.823030 13.572954 0.664909 0.002293 -0.001565 -0.003717 df H 19.526651 16.378341 2.106606 0.000276 0.002510 0.000705 df H 18.031258 13.365092 2.608113 -0.000409 -0.001065 -0.002050 df H 20.476924 2.902203 5.913395 -0.002079 -0.000652 0.000381 df H 21.653500 1.948358 8.932710 0.001324 -0.001198 -0.000496 df H 23.492650 4.031425 7.012386 -0.000693 -0.002161 -0.000421 df H 22.494678 3.067171 20.399469 0.002414 0.000461 -0.000016 df H 21.572154 1.914032 17.351244 -0.000814 -0.000613 -0.000332 df H 19.260702 3.323181 19.372449 0.000687 -0.001895 0.000301 df H 21.313361 15.275275 23.425547 0.000927 0.001435 0.001843 df H 19.993458 12.872485 25.433623 0.002570 -0.001036 0.004320 df H 18.288862 15.777257 24.924457 -0.004462 0.000993 -0.000659 df binding energy -20.7522512Ha -564.69773eV -13022.494kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.3998099Ha Electrostatic = -5.5383831Ha Exchange-correlation = 7.2491466Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3691271Ha ===================== Total DFT-D energy = -18978.9346612Ha Total Energy Binding E Time Iter Ef -18978.934661Ha -20.7522512Ha 29.4m 15 Df binding energy extrapolated to T=0K -20.7522512 Ha -564.69773 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 31 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.621420 11.038109 9.422200 2 S 7.623484 12.110662 11.379223 3 Au 8.474671 10.324362 4.486726 4 S 6.956714 9.953441 2.622268 5 Au 9.525681 12.768311 6.993255 6 Au 11.475221 14.085244 8.674001 7 Au 7.277259 13.378302 5.301143 8 Au 7.825908 8.229035 6.982794 9 Au 5.707046 9.266429 8.680804 10 Au 8.395895 5.924757 5.318648 11 Au 12.394109 11.928406 7.131399 12 Au 14.529261 10.704340 8.201707 13 Au 11.580387 14.222276 5.859447 14 Au 14.385215 10.623417 5.415085 15 Au 7.113551 11.052885 6.948082 16 S 4.742854 8.278706 10.658762 17 S 15.497756 10.104370 3.344479 18 Au 12.631549 9.029953 7.049270 19 Au 11.387722 10.651307 9.551923 20 S 12.935241 10.922708 11.420671 21 Au 10.953835 11.590419 4.655195 22 S 11.579948 12.760971 2.560990 23 Au 12.743826 6.670069 8.704345 24 S 11.158889 16.531194 5.187685 25 S 11.123424 15.328372 10.683445 26 Au 10.485989 7.051820 6.927999 27 S 14.095102 6.363124 10.668653 28 Au 12.917468 6.536594 5.888710 29 S 15.112501 5.796048 5.151061 30 S 16.681702 9.819101 8.860617 31 Au 8.398105 5.765103 8.118683 32 S 6.516694 4.368594 8.791545 33 S 7.361369 5.233850 3.274322 34 S 7.263598 14.724673 3.312915 35 Au 9.687374 8.385017 9.399117 36 S 9.343523 6.937789 11.334060 37 Au 10.796719 8.722968 4.535704 38 S 11.640150 7.379675 2.674464 39 Au 7.136172 13.521900 8.112839 40 Au 5.509487 9.168374 5.859710 41 S 3.779547 7.674282 5.045866 42 S 6.846596 15.815243 8.838255 43 Au 5.567517 6.278013 9.754749 44 Au 5.521272 6.447968 4.079083 45 Au 8.967123 15.655729 9.813511 46 Au 9.205550 15.703696 4.203556 47 Au 15.484921 8.032832 9.775652 48 Au 15.345624 7.901290 4.152657 49 Au 11.093793 5.330544 3.757173 50 S 10.478558 3.254675 4.754651 51 Au 11.090883 3.363199 6.986302 52 Au 10.506370 5.169687 10.237612 53 S 11.727379 3.413899 9.218066 54 Au 13.586311 13.292430 3.728802 55 S 15.603647 13.780933 4.820919 56 Au 15.159999 14.208790 7.069448 57 Au 13.949654 12.791811 10.369011 58 S 14.814142 14.732065 9.316683 59 Au 5.387932 11.379373 3.667332 60 S 3.944869 12.946292 4.700577 61 Au 3.743437 12.352232 6.943546 62 Au 5.533000 11.992012 10.263192 63 S 3.446464 11.774470 9.178294 64 Au 9.990679 10.030869 6.998815 65 C 2.810053 8.467688 3.701476 66 C 6.990442 3.460438 3.548278 67 C 2.933746 8.324424 10.352304 68 C 6.947140 3.262885 10.191911 69 C 2.213236 12.969359 9.833474 70 C 2.243614 12.830647 4.018395 71 C 7.721244 10.828779 1.193475 72 C 7.693704 10.883708 12.747283 73 C 5.651234 15.958792 10.224122 74 C 12.054488 16.892871 10.449417 75 C 12.242248 17.034137 3.792480 76 C 5.880869 15.905347 3.565689 77 C 11.889397 11.459338 1.295249 78 C 16.415653 15.298551 4.181741 79 C 16.460678 15.191256 9.993482 80 C 11.896155 11.509185 12.828125 81 C 17.336671 10.750557 10.294948 82 C 14.858212 4.707833 10.435161 83 C 14.961070 4.540994 3.817788 84 C 17.216648 10.666913 3.648686 85 C 10.499623 7.587524 1.238566 86 C 11.415086 1.857356 4.006329 87 C 11.239290 1.790282 9.935085 88 C 10.347752 7.604832 12.728068 89 H 2.430018 7.691478 3.018800 90 H 3.412544 9.204928 3.151433 91 H 1.973138 8.969134 4.212461 92 H 6.273129 3.307390 4.365920 93 H 7.949180 2.986864 3.802480 94 H 6.589403 3.070783 2.598793 95 H 2.452552 7.984371 11.283672 96 H 2.644778 7.685632 9.506988 97 H 2.667257 9.369528 10.132133 98 H 7.764419 2.609960 9.855741 99 H 6.046955 2.664933 10.409253 100 H 7.258632 3.826815 11.080107 101 H 2.237211 12.972444 10.931712 102 H 1.245162 12.586581 9.484675 103 H 2.360043 13.980607 9.443848 104 H 1.697535 11.955253 4.383905 105 H 2.300161 12.811052 2.921566 106 H 1.728071 13.742634 4.351645 107 H 7.149053 10.538761 0.293749 108 H 8.750051 10.444857 1.133920 109 H 7.733203 11.923776 1.298799 110 H 8.681214 11.092488 13.189802 111 H 7.644645 9.846030 12.389640 112 H 6.899418 11.063809 13.492718 113 H 5.976597 15.397791 11.109250 114 H 4.687246 15.566326 9.871410 115 H 5.563121 17.032706 10.456494 116 H 11.648358 17.492958 9.624400 117 H 13.098101 16.621955 10.228894 118 H 11.979639 17.435442 11.404848 119 H 11.972732 18.072774 3.542716 120 H 12.111383 16.386221 2.917173 121 H 13.284831 16.985433 4.136539 122 H 4.985004 15.309030 3.792381 123 H 5.752672 16.458049 2.621261 124 H 6.082412 16.595712 4.394359 125 H 12.843419 11.536251 0.747078 126 H 11.056655 11.611601 0.592646 127 H 11.808562 10.474427 1.766573 128 H 16.391290 15.308949 3.084363 129 H 17.459634 15.244791 4.520246 130 H 15.968382 16.212483 4.580866 131 H 16.643287 16.224637 9.666238 132 H 17.265547 14.549928 9.620924 133 H 16.416792 15.153790 11.090616 134 H 11.062520 10.795121 12.883642 135 H 11.512670 12.531129 12.701140 136 H 12.518852 11.448566 13.738408 137 H 17.478345 11.787326 9.957550 138 H 18.303353 10.288288 10.556962 139 H 16.657608 10.730861 11.158834 140 H 14.973261 4.460329 9.371150 141 H 14.130582 4.021125 10.893110 142 H 15.830870 4.669414 10.952426 143 H 14.917600 3.570124 4.336722 144 H 15.852914 4.587915 3.171344 145 H 14.046694 4.696264 3.226965 146 H 17.147155 11.736443 3.894883 147 H 17.774433 10.509628 2.710586 148 H 17.691359 10.126185 4.479076 149 H 11.019073 7.182498 0.351854 150 H 10.333059 8.667045 1.114768 151 H 9.541731 7.072502 1.380154 152 H 10.835922 1.535780 3.129234 153 H 11.458539 1.031027 4.726987 154 H 12.431775 2.133338 3.710795 155 H 11.903671 1.623077 10.794934 156 H 11.415493 1.012862 9.181883 157 H 10.192325 1.758552 10.251459 158 H 11.278545 8.083327 12.396266 159 H 10.580082 6.811826 13.458894 160 H 9.678049 8.348965 13.189455 ---------------------------------------------------------------------- Energy is -20.752251151 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.773 4.544 Dihedral: 7 39 9 40 -6.836 -5.496 Dihedral: 40 9 31 10 6.372 5.258 Dihedral: 10 31 23 28 -6.609 -5.341 Dihedral: 28 23 12 14 6.377 4.829 Dihedral: 14 12 6 13 -6.792 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 31 -18978.9346612 -0.0043738 0.006826 0.091012 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.566202Ha -20.3837924Ha 1.41E-02 29.5m 1 Ef -18978.561885Ha -20.3794753Ha 1.10E-02 29.6m 2 Ef -18978.569246Ha -20.3868360Ha 2.51E-03 29.6m 3 Ef -18978.568518Ha -20.3861075Ha 1.28E-03 29.7m 4 Ef -18978.568384Ha -20.3859739Ha 7.94E-04 29.7m 5 Ef -18978.568333Ha -20.3859225Ha 3.59E-04 29.7m 6 Ef -18978.568347Ha -20.3859372Ha 9.03E-05 29.8m 7 Ef -18978.568365Ha -20.3859553Ha 3.80E-05 29.8m 8 Ef -18978.568370Ha -20.3859597Ha 1.74E-05 29.9m 9 Ef -18978.568371Ha -20.3859610Ha 1.06E-05 29.9m 10 Ef -18978.568372Ha -20.3859619Ha 6.37E-06 30.0m 11 Ef -18978.568373Ha -20.3859631Ha 2.18E-06 30.0m 12 Ef -18978.568374Ha -20.3859635Ha 1.01E-06 30.1m 13 Ef -18978.568374Ha -20.3859636Ha 5.97E-07 30.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16782Ha -4.567eV Energy of Lowest Unoccupied Molecular Orbital: -0.11383Ha -3.098eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.343600 20.931507 17.812728 -0.004604 -0.000454 0.002541 df S 14.390272 22.899871 21.499576 0.002793 -0.002562 0.001679 df Au 16.012500 19.419204 8.476672 -0.000357 0.005245 -0.002555 df S 13.122731 18.813009 4.961580 0.000291 0.001217 -0.001037 df Au 17.996390 24.137047 13.222403 -0.000790 -0.002277 -0.001266 df Au 21.678845 26.628383 16.398419 0.003033 0.008946 0.003611 df Au 13.751740 25.276847 10.004523 -0.005717 0.007938 -0.003435 df Au 14.788412 15.555954 13.196656 0.001087 0.000944 0.000489 df Au 10.780273 17.508621 16.412045 -0.009411 -0.001252 0.004003 df Au 15.851996 11.201123 10.047751 -0.005082 -0.010219 -0.003836 df Au 23.435085 22.553548 13.476021 0.002226 0.002369 0.003377 df Au 27.465626 20.220046 15.509772 -0.006880 -0.001875 -0.000687 df Au 21.887870 26.884756 11.068004 -0.005287 -0.008534 0.000644 df Au 27.191928 20.072322 10.233657 0.010923 0.000279 -0.002764 df Au 13.429475 20.889005 13.129645 -0.001174 -0.000761 -0.001426 df S 8.966331 15.631055 20.143937 -0.001753 -0.001672 0.000355 df S 29.282808 19.081089 6.321793 0.001865 0.000876 -0.001032 df Au 23.876789 17.064884 13.325971 -0.001307 -0.001219 -0.001037 df Au 21.551875 20.051897 18.048110 -0.001661 0.004707 0.003194 df S 24.465131 20.646709 21.574745 0.000037 -0.000443 0.002317 df Au 20.637840 21.942106 8.793564 0.002496 0.002620 0.000525 df S 21.896650 24.109655 4.839979 -0.003058 -0.006467 -0.006694 df Au 24.091220 12.605180 16.446047 0.007041 -0.007677 0.004122 df S 21.079831 31.231184 9.800603 -0.001421 -0.000285 0.000620 df S 21.005602 28.969206 20.193986 -0.000198 0.000628 -0.000908 df Au 19.818849 13.323177 13.091349 0.001150 -0.000397 -0.001936 df S 26.634762 12.034645 20.164712 -0.000340 -0.000607 -0.000093 df Au 24.412178 12.356109 11.122403 -0.006287 0.007753 0.000818 df S 28.552575 10.960760 9.730952 -0.000769 0.000726 0.001057 df S 31.524117 18.539875 16.750073 -0.000652 0.000409 -0.000793 df Au 15.867577 10.890934 15.342387 0.002277 0.007314 -0.001036 df S 12.316097 8.265650 16.617993 -0.001160 0.000332 -0.000056 df S 13.893669 9.899591 6.181285 0.000273 -0.002096 0.000309 df S 13.737996 27.832300 6.256934 -0.000366 0.001605 0.000804 df Au 18.234357 15.855485 17.765989 0.002683 -0.003967 0.001721 df S 17.654715 13.096092 21.408403 0.001116 0.003115 0.001636 df Au 20.456925 16.507686 8.570344 -0.002167 -0.002261 -0.001989 df S 22.003640 13.927151 5.066953 -0.000920 0.000460 -0.002161 df Au 13.485140 25.558619 15.335349 0.008081 -0.004169 -0.001557 df Au 10.402213 17.324009 11.067433 0.009367 -0.000429 0.000308 df S 7.146461 14.502352 9.534163 0.001549 0.000020 0.001286 df S 12.947783 29.882504 16.706060 0.000667 -0.000756 -0.000547 df Au 10.520018 11.862149 18.444658 -0.002011 -0.000159 0.001197 df Au 10.425026 12.182454 7.702314 0.000219 -0.002242 -0.000707 df Au 16.944466 29.587027 18.557461 0.000823 0.001584 0.000900 df Au 17.395115 29.676064 7.931961 -0.000242 0.001620 -0.001127 df Au 29.258652 15.176898 18.488636 0.002449 0.001588 0.001374 df Au 29.003011 14.927122 7.838798 0.002372 0.000878 -0.000991 df Au 20.963527 10.083189 7.111284 0.000231 0.000880 -0.001580 df S 19.785073 6.160341 8.997894 -0.002253 0.001847 0.006106 df Au 20.958846 6.375657 13.203539 0.000407 -0.005215 -0.000892 df Au 19.843003 9.777555 19.337412 -0.000039 -0.002315 -0.000312 df S 22.176712 6.469464 17.412572 0.001742 0.003429 -0.004532 df Au 25.664894 25.114978 7.052805 0.004753 0.000721 0.001023 df S 29.490782 26.021262 9.119810 -0.002853 -0.002113 0.003589 df Au 28.638636 26.841772 13.358729 0.002759 0.002361 -0.000086 df Au 26.355502 24.163640 19.584362 0.000009 0.000054 0.002862 df S 27.979767 27.840798 17.592869 -0.002736 0.000958 -0.005258 df Au 10.190764 21.499157 6.940231 0.000703 -0.001159 -0.003069 df S 7.468629 24.473683 8.892122 0.002512 0.001343 0.004637 df Au 7.085695 23.333890 13.121553 -0.003992 0.001718 0.000139 df Au 10.464956 22.665593 19.390835 -0.001424 0.000474 0.001338 df S 6.519004 22.228523 17.338124 0.001075 -0.003260 -0.005358 df Au 18.880527 18.961991 13.228719 -0.000979 -0.000679 -0.001294 df C 5.309290 16.005577 6.987885 -0.000950 -0.000405 -0.000954 df C 13.201458 6.542965 6.699869 -0.000135 0.000538 0.000387 df C 5.546631 15.720907 19.567938 0.000796 0.000132 -0.000036 df C 13.134549 6.168379 19.263663 -0.000340 0.000006 0.000242 df C 4.197274 24.516796 18.582092 0.001151 0.000564 0.001161 df C 4.242668 24.232273 7.593276 0.000600 -0.000384 -0.000464 df C 14.579494 20.468048 2.269381 0.000401 -0.000408 -0.000121 df C 14.529337 20.568698 24.073818 -0.000939 0.000662 0.001250 df C 10.679751 30.150951 19.324809 0.000344 0.000269 0.000133 df C 22.769540 31.924455 19.751929 -0.000185 -0.000798 -0.000254 df C 23.135459 32.183010 7.164051 -0.000380 -0.000046 0.000167 df C 11.121464 30.061049 6.733381 0.000555 -0.000666 0.000071 df C 22.474611 21.668841 2.470747 0.002055 0.003682 0.001312 df C 31.000591 28.914871 7.900198 -0.001792 -0.000876 -0.001034 df C 31.107360 28.690584 18.883439 -0.000130 -0.000524 0.000635 df C 22.488541 21.756543 24.225738 -0.000828 -0.000248 0.000606 df C 32.760136 20.316578 19.459096 -0.000623 -0.000577 -0.000278 df C 28.087214 8.900080 19.723176 0.001210 -0.001539 0.000331 df C 28.267580 8.579622 7.207829 0.001051 -0.000743 -0.000978 df C 32.534312 20.146159 6.889098 -0.000783 -0.000459 0.000204 df C 19.840080 14.328821 2.362239 0.000334 0.000841 -0.000731 df C 21.580693 3.523220 7.572514 0.000054 0.000333 0.001095 df C 21.227058 3.391815 18.774602 -0.000637 0.000016 -0.000589 df C 19.559271 14.364000 24.033293 -0.000585 -0.000877 0.001066 df H 4.595566 14.529724 5.705485 -0.000758 -0.002469 -0.002084 df H 6.462808 17.390386 5.954028 0.001164 0.001521 -0.000410 df H 3.730121 16.962494 7.946376 -0.000740 0.000057 0.002874 df H 11.858900 6.267313 8.256507 -0.000755 -0.000365 0.001772 df H 15.015951 5.656501 7.178075 0.001409 0.002444 0.001644 df H 12.439996 5.802803 4.912123 -0.000005 0.001103 -0.002442 df H 4.628183 15.077452 21.319023 0.000637 0.000091 0.002497 df H 5.016497 14.525875 17.959259 0.000058 -0.000249 -0.001599 df H 5.049293 17.695168 19.154687 0.000779 0.001182 -0.001626 df H 14.674709 4.932391 18.624270 0.000837 -0.000382 -0.000577 df H 11.436387 5.039367 19.679345 -0.002600 -0.000863 -0.001151 df H 13.731558 7.242661 20.933496 -0.000074 0.000967 0.001408 df H 4.246640 24.514878 20.661043 -0.001023 0.001610 0.002921 df H 2.373438 23.793372 17.907668 0.001598 -0.002105 -0.002177 df H 4.472202 26.440245 17.859305 -0.002816 0.001454 -0.000604 df H 3.202786 22.571406 8.271625 -0.003348 0.000750 0.000385 df H 4.365107 24.198599 5.519027 -0.000198 -0.000844 -0.002121 df H 3.266886 25.949775 8.236149 0.000691 0.000937 0.002149 df H 13.498702 19.935434 0.569407 -0.002402 -0.001185 -0.002358 df H 16.522645 19.743337 2.157191 0.001855 -0.001555 0.002355 df H 14.607384 22.533676 2.482160 0.000050 0.001889 -0.002426 df H 16.393264 20.946501 24.912510 0.002223 0.004044 -0.002623 df H 14.417104 18.613211 23.389819 0.000415 -0.001682 0.001191 df H 13.023114 20.914509 25.470264 -0.002298 -0.001559 0.003379 df H 11.298668 29.080513 20.989261 0.000665 -0.000449 0.001457 df H 8.859281 29.413470 18.652443 -0.000550 -0.000416 -0.000626 df H 10.512004 32.176794 19.767846 0.000295 0.002711 -0.000920 df H 22.004290 33.038319 18.179939 0.000080 0.000244 -0.001695 df H 24.738413 31.407799 19.334630 0.000866 -0.000931 -0.002048 df H 22.632109 32.961081 21.548670 -0.000810 -0.001209 0.002668 df H 22.627926 34.143275 6.688997 -0.001130 0.001960 0.000965 df H 22.888332 30.947733 5.517868 -0.000416 -0.000380 -0.001355 df H 25.104153 32.094868 7.817547 0.001009 -0.000024 0.000055 df H 9.432232 28.930919 7.159359 -0.000003 -0.001126 0.001491 df H 10.874515 31.113307 4.956970 0.000115 -0.000205 -0.002151 df H 11.507392 31.348101 8.309892 0.000111 0.000040 0.001114 df H 24.273679 21.828503 1.454995 -0.001461 -0.004633 -0.003416 df H 20.915019 21.936951 1.136619 0.000844 0.002505 0.003097 df H 22.346962 19.800182 3.329218 -0.001002 0.003279 -0.001437 df H 30.958898 28.927912 5.822667 0.001155 0.002227 -0.002299 df H 32.963399 28.798314 8.561965 -0.000578 -0.001372 0.001477 df H 30.156274 30.654302 8.643296 0.003081 0.001401 0.000664 df H 31.454062 30.639096 18.253026 -0.000683 0.000709 -0.001506 df H 32.642050 27.478450 18.193905 0.002719 0.001678 -0.000702 df H 31.008325 28.617949 20.958189 0.000518 -0.000172 0.002335 df H 20.913572 20.407559 24.331406 -0.000899 -0.001927 -0.002595 df H 21.758609 23.684145 23.975697 -0.000897 0.002028 0.002820 df H 23.663508 21.658732 25.943933 0.002578 0.000036 0.002459 df H 33.025769 22.270720 18.812752 -0.001262 0.000375 -0.001833 df H 34.583108 19.448691 19.962340 0.001799 -0.002460 -0.000927 df H 31.462246 20.277939 21.077629 -0.000921 -0.000376 0.002076 df H 28.305118 8.457528 17.706945 -0.001368 -0.000577 -0.002869 df H 26.713398 7.594063 20.575431 -0.004603 0.001472 0.001011 df H 29.923907 8.843759 20.704088 0.003930 -0.000016 0.000942 df H 28.176516 6.744080 8.183423 0.000054 -0.000922 0.002743 df H 29.959726 8.677233 5.997463 0.002987 0.000792 -0.002065 df H 26.540589 8.885770 6.094124 -0.002047 0.000345 -0.000165 df H 32.396330 22.165104 7.352421 -0.002596 0.000213 0.001613 df H 33.594752 19.848379 5.123954 -0.000255 -0.000427 -0.002565 df H 33.414976 19.129718 8.468897 0.000587 -0.000325 0.002119 df H 20.810930 13.553631 0.689697 0.001786 -0.001412 -0.002568 df H 19.524153 16.367652 2.127539 -0.000068 0.002185 0.000779 df H 18.028400 13.361539 2.640141 -0.000387 -0.000976 -0.001981 df H 20.487287 2.934397 5.906918 -0.002473 -0.000110 -0.000051 df H 21.661992 1.957793 8.933989 0.002020 -0.001569 0.000388 df H 23.514664 4.033657 7.023236 0.001681 -0.002838 -0.000983 df H 22.477102 3.091890 20.408295 0.002703 0.001186 0.000648 df H 21.565173 1.926477 17.344369 -0.001198 -0.001044 -0.001550 df H 19.238975 3.318042 19.364626 -0.001629 -0.003114 0.001096 df H 21.325170 15.250024 23.403016 0.000793 0.001031 0.002109 df H 19.992303 12.857014 25.402088 0.002417 -0.000717 0.003011 df H 18.309713 15.778280 24.907663 -0.003623 0.000593 -0.000958 df binding energy -20.7557841Ha -564.79386eV -13024.711kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.5886509Ha Electrostatic = -5.3564592Ha Exchange-correlation = 7.2532241Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3698205Ha ===================== Total DFT-D energy = -18978.9381942Ha Total Energy Binding E Time Iter Ef -18978.938194Ha -20.7557841Ha 30.3m 15 Df binding energy extrapolated to T=0K -20.7557841 Ha -564.79386 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 32 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.648661 11.076476 9.426090 2 S 7.615004 12.118090 11.377086 3 Au 8.473450 10.276200 4.485662 4 S 6.944250 9.955416 2.625555 5 Au 9.523280 12.772775 6.996994 6 Au 11.471951 14.091134 8.677670 7 Au 7.277107 13.375931 5.294166 8 Au 7.825690 8.231856 6.983369 9 Au 5.704675 9.265163 8.684880 10 Au 8.388515 5.927379 5.317041 11 Au 12.401313 11.934824 7.131203 12 Au 14.534183 10.699987 8.207418 13 Au 11.582562 14.226800 5.856936 14 Au 14.389349 10.621815 5.415418 15 Au 7.106572 11.053985 6.947909 16 S 4.744778 8.271598 10.659713 17 S 15.495795 10.097278 3.345349 18 Au 12.635053 9.030347 7.051800 19 Au 11.404761 10.611007 9.550648 20 S 12.946390 10.925768 11.416864 21 Au 10.921075 11.611263 4.653354 22 S 11.587208 12.758280 2.561206 23 Au 12.748524 6.670374 8.702873 24 S 11.154966 16.526831 5.186256 25 S 11.115686 15.329844 10.686197 26 Au 10.487683 7.050322 6.927643 27 S 14.094509 6.368460 10.670706 28 Au 12.918368 6.538571 5.885722 29 S 15.109372 5.800184 5.149398 30 S 16.681844 9.810880 8.863757 31 Au 8.396760 5.763234 8.118842 32 S 6.517398 4.373993 8.793863 33 S 7.352213 5.238638 3.270995 34 S 7.269835 14.728219 3.311027 35 Au 9.649206 8.390362 9.401357 36 S 9.342473 6.930153 11.328839 37 Au 10.825338 8.735491 4.535231 38 S 11.643825 7.369931 2.681316 39 Au 7.136029 13.525039 8.115117 40 Au 5.504614 9.167471 5.856633 41 S 3.781744 7.674314 5.045262 42 S 6.851672 15.813140 8.840466 43 Au 5.566954 6.277179 9.760493 44 Au 5.516686 6.446677 4.075889 45 Au 8.966625 15.656780 9.820185 46 Au 9.205099 15.703897 4.197413 47 Au 15.483012 8.031268 9.783765 48 Au 15.347733 7.899093 4.148113 49 Au 11.093421 5.335794 3.763129 50 S 10.469810 3.259912 4.761481 51 Au 11.090944 3.373852 6.987012 52 Au 10.500465 5.174059 10.232918 53 S 11.735410 3.423493 9.214336 54 Au 13.581277 13.290274 3.732184 55 S 15.605850 13.769859 4.825996 56 Au 15.154913 14.204054 7.069135 57 Au 13.946731 12.786848 10.363598 58 S 14.806255 14.732716 9.309745 59 Au 5.392720 11.376864 3.672612 60 S 3.952228 12.950915 4.705508 61 Au 3.749588 12.347763 6.943627 62 Au 5.537816 11.994115 10.261188 63 S 3.449708 11.762828 9.174940 64 Au 9.991144 10.034253 7.000337 65 C 2.809555 8.469786 3.697829 66 C 6.985911 3.462388 3.545418 67 C 2.935151 8.319146 10.354907 68 C 6.950504 3.264166 10.193892 69 C 2.221102 12.973730 9.833219 70 C 2.245123 12.823167 4.018189 71 C 7.715136 10.831225 1.200905 72 C 7.688594 10.884486 12.739316 73 C 5.651481 15.955196 10.226248 74 C 12.049122 16.893694 10.452271 75 C 12.242758 17.030515 3.791052 76 C 5.885225 15.907622 3.563152 77 C 11.893052 11.466657 1.307463 78 C 16.404806 15.301091 4.180605 79 C 16.461306 15.182403 9.992685 80 C 11.900423 11.513067 12.819709 81 C 17.335918 10.751070 10.297310 82 C 14.863114 4.709719 10.437055 83 C 14.958559 4.540140 3.814219 84 C 17.216417 10.660888 3.645554 85 C 10.498918 7.582485 1.250043 86 C 11.420011 1.864408 4.007202 87 C 11.232875 1.794871 9.935091 88 C 10.350321 7.601102 12.717871 89 H 2.431869 7.688799 3.019213 90 H 3.419971 9.202596 3.150736 91 H 1.973895 8.976165 4.205041 92 H 6.275460 3.316519 4.369156 93 H 7.946099 2.993291 3.798474 94 H 6.582962 3.070711 2.599384 95 H 2.449129 7.978644 11.281541 96 H 2.654616 7.686762 9.503631 97 H 2.671971 9.363879 10.136224 98 H 7.765522 2.610109 9.855539 99 H 6.051875 2.666718 10.413861 100 H 7.266428 3.832651 11.077529 101 H 2.247225 12.972715 10.933353 102 H 1.255969 12.590910 9.476330 103 H 2.366588 13.991575 9.450737 104 H 1.694841 11.944274 4.377155 105 H 2.309915 12.805347 2.920543 106 H 1.728762 13.732030 4.358383 107 H 7.143206 10.549377 0.301317 108 H 8.743407 10.447724 1.141536 109 H 7.729894 11.924308 1.313502 110 H 8.674942 11.084411 13.183132 111 H 7.629203 9.849687 12.377359 112 H 6.891535 11.067482 13.478283 113 H 5.978998 15.388745 11.107039 114 H 4.688130 15.564938 9.870448 115 H 5.562713 17.027226 10.460694 116 H 11.644169 17.483125 9.620410 117 H 13.091004 16.620291 10.231446 118 H 11.976396 17.442253 11.403065 119 H 11.974183 18.067843 3.539665 120 H 12.111984 16.376835 2.919930 121 H 13.284545 16.983873 4.136868 122 H 4.991322 15.309583 3.788569 123 H 5.754545 16.464453 2.623116 124 H 6.089450 16.588701 4.397406 125 H 12.845078 11.551146 0.769950 126 H 11.067752 11.608534 0.601473 127 H 11.825503 10.477805 1.761746 128 H 16.382743 15.307992 3.081223 129 H 17.443480 15.239412 4.530797 130 H 15.958013 16.221558 4.573835 131 H 16.644773 16.213511 9.659085 132 H 17.273429 14.540969 9.627800 133 H 16.408899 15.143966 11.090596 134 H 11.066986 10.799215 12.875626 135 H 11.514160 12.533110 12.687392 136 H 12.522189 11.461307 13.728938 137 H 17.476485 11.785158 9.955280 138 H 18.300593 10.291804 10.563616 139 H 16.649103 10.730623 11.153801 140 H 14.978424 4.475531 9.370112 141 H 14.136122 4.018605 10.888049 142 H 15.835049 4.679916 10.956132 143 H 14.910370 3.568814 4.330481 144 H 15.854004 4.591794 3.173721 145 H 14.044675 4.702147 3.224872 146 H 17.143400 11.729268 3.890734 147 H 17.777577 10.503310 2.711480 148 H 17.682444 10.123011 4.481547 149 H 11.012670 7.172273 0.364972 150 H 10.331737 8.661389 1.125845 151 H 9.540218 7.070622 1.397102 152 H 10.841406 1.552816 3.125806 153 H 11.463032 1.036019 4.727663 154 H 12.443424 2.134520 3.716537 155 H 11.894370 1.636158 10.799605 156 H 11.411798 1.019448 9.178245 157 H 10.180827 1.755832 10.247319 158 H 11.284794 8.069965 12.384343 159 H 10.579471 6.803639 13.442206 160 H 9.689083 8.349506 13.180568 ---------------------------------------------------------------------- Energy is -20.755784120 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.825 4.544 Dihedral: 7 39 9 40 -6.900 -5.496 Dihedral: 40 9 31 10 6.353 5.258 Dihedral: 10 31 23 28 -6.674 -5.341 Dihedral: 28 23 12 14 6.323 4.829 Dihedral: 14 12 6 13 -6.815 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 32 -18978.9381942 -0.0035330 0.006694 0.087114 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.569023Ha -20.3866126Ha 1.41E-02 30.4m 1 Ef -18978.564659Ha -20.3822491Ha 1.10E-02 30.5m 2 Ef -18978.571989Ha -20.3895785Ha 2.47E-03 30.5m 3 Ef -18978.571271Ha -20.3888606Ha 1.20E-03 30.6m 4 Ef -18978.571150Ha -20.3887401Ha 7.37E-04 30.6m 5 Ef -18978.571112Ha -20.3887022Ha 3.80E-04 30.7m 6 Ef -18978.571129Ha -20.3887191Ha 8.96E-05 30.7m 7 Ef -18978.571147Ha -20.3887374Ha 3.74E-05 30.8m 8 Ef -18978.571151Ha -20.3887411Ha 1.69E-05 30.8m 9 Ef -18978.571152Ha -20.3887423Ha 1.03E-05 30.8m 10 Ef -18978.571153Ha -20.3887432Ha 6.13E-06 30.9m 11 Ef -18978.571155Ha -20.3887445Ha 2.11E-06 30.9m 12 Ef -18978.571155Ha -20.3887449Ha 9.80E-07 31.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16796Ha -4.570eV Energy of Lowest Unoccupied Molecular Orbital: -0.11388Ha -3.099eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.395641 20.997511 17.817551 -0.004055 0.000084 0.002913 df S 14.373510 22.917951 21.495891 -0.000206 -0.002514 0.000451 df Au 16.010661 19.332090 8.475359 -0.000116 0.004638 -0.003400 df S 13.100110 18.812231 4.966332 -0.000901 0.002897 -0.000020 df Au 17.993355 24.147295 13.230225 -0.001140 -0.002309 -0.001062 df Au 21.673721 26.638213 16.401572 0.002818 0.009162 0.004095 df Au 13.751898 25.271497 9.995137 -0.005671 0.007819 -0.003931 df Au 14.786814 15.559374 13.196969 0.001317 0.000686 0.000785 df Au 10.777538 17.505969 16.416059 -0.009352 -0.001273 0.004407 df Au 15.842430 11.208918 10.047802 -0.005013 -0.010022 -0.003357 df Au 23.445011 22.561461 13.471508 0.002623 0.002394 0.003241 df Au 27.471851 20.211144 15.519655 -0.006461 -0.002211 -0.000099 df Au 21.891995 26.893878 11.063114 -0.005243 -0.007492 -0.000267 df Au 27.198246 20.070500 10.235596 0.010945 0.000201 -0.003081 df Au 13.418235 20.892464 13.131138 -0.001835 -0.000596 -0.001424 df S 8.971694 15.619137 20.147543 -0.000902 -0.002816 -0.000540 df S 29.277869 19.065775 6.322135 0.001092 -0.000575 -0.000243 df Au 23.884125 17.067564 13.331811 -0.000782 -0.001025 -0.000824 df Au 21.583016 19.977725 18.044955 -0.001639 0.003939 0.003538 df S 24.486225 20.650633 21.567772 0.000859 0.001304 0.001256 df Au 20.578361 21.974812 8.789190 0.002159 0.003224 0.000099 df S 21.911385 24.114195 4.848809 0.000889 -0.006813 -0.006631 df Au 24.098467 12.606916 16.440777 0.007002 -0.007544 0.003887 df S 21.073418 31.226604 9.796816 -0.002154 -0.001424 0.000767 df S 20.991248 28.971821 20.202014 -0.001697 0.000707 -0.001698 df Au 19.819701 13.320156 13.092948 0.001309 -0.000880 -0.002002 df S 26.635560 12.044330 20.170631 0.001075 0.001454 -0.000658 df Au 24.415848 12.358958 11.116825 -0.005687 0.007447 0.000360 df S 28.550331 10.966434 9.725897 -0.000923 0.002412 0.000755 df S 31.527116 18.523230 16.756895 -0.001460 -0.000493 -0.000928 df Au 15.863142 10.887637 15.343730 0.001744 0.006768 -0.000522 df S 12.316216 8.273760 16.622561 -0.001025 0.001900 -0.000090 df S 13.875638 9.910929 6.173093 -0.001129 -0.000823 0.000328 df S 13.750313 27.837722 6.250348 0.001158 0.002121 0.001502 df Au 18.165034 15.869947 17.768864 0.002205 -0.003666 0.001963 df S 17.648723 13.079267 21.399459 0.002508 0.000840 0.000565 df Au 20.509706 16.532941 8.569610 -0.001890 -0.001861 -0.002548 df S 22.014485 13.910333 5.079087 -0.001414 -0.001292 -0.001034 df Au 13.482209 25.563270 15.340927 0.008076 -0.003712 -0.000864 df Au 10.392111 17.322046 11.062835 0.008489 -0.000845 -0.000460 df S 7.146824 14.500788 9.530468 0.002994 -0.000511 0.000890 df S 12.956335 29.882730 16.711110 0.002036 -0.001334 -0.000502 df Au 10.522599 11.861095 18.452723 -0.002041 0.000244 0.001361 df Au 10.416998 12.184314 7.697556 0.000471 -0.002256 -0.000661 df Au 16.942323 29.585771 18.567386 0.001191 0.001327 0.001005 df Au 17.395134 29.673663 7.923238 -0.000816 0.001196 -0.001442 df Au 29.251911 15.171855 18.499785 0.001458 0.000669 0.001754 df Au 29.002338 14.921808 7.832175 0.002277 0.001001 -0.000970 df Au 20.965164 10.090961 7.124930 0.001047 0.002316 -0.002000 df S 19.769946 6.165907 8.999816 -0.003748 0.002203 0.005942 df Au 20.958769 6.398205 13.206043 0.000468 -0.004812 -0.000623 df Au 19.831414 9.787803 19.328988 -0.001825 -0.000747 0.000465 df S 22.191259 6.481382 17.413810 0.003361 0.004015 -0.005031 df Au 25.648778 25.113455 7.057561 0.001015 0.000707 -0.000487 df S 29.500870 26.002794 9.122271 -0.000639 -0.003945 0.004436 df Au 28.627203 26.831457 13.358264 0.002542 0.002376 0.000147 df Au 26.353222 24.153523 19.570203 -0.000360 -0.001647 0.003261 df S 27.968384 27.843847 17.589447 -0.004067 0.001530 -0.005282 df Au 10.195733 21.493888 6.954686 0.001559 -0.002563 -0.003344 df S 7.478181 24.482996 8.893220 0.003873 0.002243 0.004315 df Au 7.100159 23.324721 13.121566 -0.003752 0.001718 -0.000123 df Au 10.475487 22.671166 19.384563 0.000754 0.001247 0.002083 df S 6.521249 22.210094 17.340655 0.001017 -0.005204 -0.004953 df Au 18.882468 18.968574 13.232916 -0.001138 -0.000523 -0.001036 df C 5.309317 16.009042 6.983526 -0.002051 0.000349 -0.001456 df C 13.194152 6.546314 6.693505 -0.000820 -0.001458 -0.000525 df C 5.548526 15.711626 19.573358 -0.001004 -0.000247 0.000852 df C 13.140078 6.170353 19.266160 -0.000785 -0.001072 0.001005 df C 4.208838 24.522707 18.580248 -0.000055 0.000194 0.001088 df C 4.244963 24.220764 7.593234 -0.000482 0.000474 -0.000785 df C 14.568215 20.471846 2.281602 -0.000019 -0.000704 -0.002118 df C 14.522179 20.570061 24.059332 0.000468 0.000156 0.003087 df C 10.679860 30.145139 19.327670 -0.000485 0.001217 0.001015 df C 22.760259 31.926426 19.757951 0.000219 0.000595 0.000634 df C 23.136499 32.177532 7.161905 0.000017 0.001028 -0.000595 df C 11.128682 30.065513 6.728079 -0.000403 0.000658 -0.000864 df C 22.477339 21.675569 2.488465 0.000371 0.003521 0.000753 df C 30.985095 28.919630 7.899706 -0.000353 -0.000180 -0.001274 df C 31.108059 28.676808 18.881672 0.000298 0.000473 0.000882 df C 22.497496 21.762716 24.211378 -0.000191 -0.000569 0.002337 df C 32.760148 20.317825 19.462735 0.001126 0.000234 0.001230 df C 28.093536 8.906288 19.727000 0.001391 -0.003463 0.000752 df C 28.262567 8.579146 7.203617 0.000969 -0.002238 -0.001724 df C 32.534300 20.136356 6.882527 0.001196 -0.000191 -0.000842 df C 19.839381 14.319156 2.382185 0.001054 0.000742 -0.002528 df C 21.588235 3.534838 7.572415 -0.000793 -0.000481 0.000101 df C 21.217933 3.400056 18.775238 0.000388 -0.000870 0.000371 df C 19.563535 14.358646 24.015202 -0.000919 0.000368 0.002734 df H 4.599126 14.529152 5.708595 -0.000370 -0.002071 -0.001262 df H 6.474382 17.383176 5.954150 0.001003 0.000908 0.000373 df H 3.731077 16.975098 7.927993 -0.000267 -0.000129 0.001959 df H 11.864809 6.284879 8.259504 0.000202 0.000352 0.001229 df H 15.008640 5.664269 7.168790 0.000558 0.002570 0.001513 df H 12.428334 5.797953 4.916615 0.000736 0.001331 -0.001122 df H 4.618262 15.067473 21.311875 0.000887 0.000944 0.000986 df H 5.034592 14.528458 17.955794 0.000883 0.000667 -0.000796 df H 5.056465 17.683825 19.164025 0.001069 -0.000109 -0.001386 df H 14.675129 4.932637 18.625250 0.000158 -0.000134 -0.000169 df H 11.448943 5.041709 19.691004 -0.001306 -0.000526 -0.001325 df H 13.744643 7.251923 20.925898 -0.000244 0.000893 0.000602 df H 4.263420 24.513790 20.659781 -0.000490 0.001776 0.003131 df H 2.386889 23.806153 17.897983 0.002167 -0.002177 -0.002376 df H 4.488323 26.455302 17.871522 -0.003131 0.003116 -0.000410 df H 3.204911 22.551892 8.259786 -0.004303 0.000168 0.000248 df H 4.380246 24.190498 5.519914 0.000212 -0.001161 -0.002021 df H 3.264038 25.930208 8.243172 0.001076 0.000385 0.002314 df H 13.493731 19.956585 0.581274 -0.000996 -0.000466 -0.000581 df H 16.508887 19.750534 2.165845 0.000920 -0.000812 0.002143 df H 14.601656 22.531272 2.512012 0.000110 0.000438 -0.002382 df H 16.380173 20.924987 24.908277 0.000695 0.003190 -0.002640 df H 14.389974 18.622873 23.365810 0.000214 -0.000619 0.001679 df H 13.013335 20.922126 25.442846 -0.001145 -0.001630 0.001619 df H 11.302579 29.065638 20.982170 0.000728 -0.000231 0.000690 df H 8.861243 29.412155 18.652255 -0.000024 0.000041 -0.000267 df H 10.508835 32.164140 19.778550 0.000124 0.001167 -0.001256 df H 21.996605 33.019832 18.175518 0.000401 -0.000917 -0.001072 df H 24.724944 31.406092 19.341981 -0.000205 -0.000577 -0.001910 df H 22.629159 32.976947 21.541875 -0.000232 -0.001626 0.001425 df H 22.633822 34.133198 6.680118 -0.000487 0.000848 0.001281 df H 22.889203 30.932022 5.525767 -0.000522 -0.000351 -0.000659 df H 25.102405 32.092839 7.817413 0.000379 0.000211 -0.000285 df H 9.443342 28.933354 7.150618 0.000694 -0.000570 0.001318 df H 10.875285 31.126645 4.963152 -0.000198 -0.000848 -0.000849 df H 11.520026 31.334885 8.313504 0.000267 -0.000972 0.000537 df H 24.278688 21.861556 1.499113 -0.003665 -0.004522 -0.000952 df H 20.932332 21.925343 1.144080 0.002704 0.001470 0.004156 df H 22.376919 19.800665 3.321825 -0.000504 0.004875 -0.003363 df H 30.943909 28.924038 5.820748 0.000645 0.002331 -0.002825 df H 32.938729 28.794549 8.576264 -0.001820 -0.002373 0.001858 df H 30.133914 30.665937 8.630746 0.002682 0.003122 0.000528 df H 31.460635 30.620103 18.244540 -0.000861 0.000106 -0.001730 df H 32.649662 27.460469 18.206419 0.003981 0.001485 -0.000451 df H 30.995841 28.602602 20.955384 0.000288 -0.000635 0.002188 df H 20.922290 20.417418 24.322522 -0.000673 -0.001121 -0.002368 df H 21.762742 23.683972 23.946817 -0.000688 0.001133 0.002891 df H 23.663379 21.681220 25.929053 0.001314 0.000306 0.000893 df H 33.025143 22.266790 18.812312 -0.001156 -0.000711 -0.001240 df H 34.577400 19.459750 19.977260 0.000134 -0.001280 -0.001412 df H 31.448533 20.277657 21.064789 -0.000543 -0.000648 0.000701 df H 28.315256 8.486453 17.709487 -0.001644 0.000071 -0.002054 df H 26.730361 7.585746 20.565399 -0.003591 0.001579 0.000421 df H 29.925716 8.860666 20.708937 0.002789 0.000301 0.000494 df H 28.164204 6.741540 8.167288 -0.000020 -0.000237 0.001694 df H 29.957337 8.681772 6.003808 0.002202 0.000981 -0.001083 df H 26.540685 8.896391 6.091509 -0.001304 0.000337 0.000681 df H 32.393450 22.152479 7.342947 -0.002421 -0.000802 0.001462 df H 33.603662 19.839238 5.129123 -0.000746 0.000201 -0.000949 df H 33.397247 19.124775 8.470183 -0.000437 0.000197 0.001357 df H 20.795384 13.538877 0.711177 0.000827 -0.000668 -0.000980 df H 19.521691 16.354890 2.144106 -0.000326 0.001289 0.000662 df H 18.027216 13.359916 2.673502 -0.000023 -0.000570 -0.001921 df H 20.502178 2.959944 5.899569 -0.002357 0.000539 0.000248 df H 21.667025 1.968072 8.933627 0.002481 -0.001516 0.000825 df H 23.530885 4.040614 7.035144 0.003045 -0.003284 -0.001259 df H 22.456567 3.108368 20.416755 0.002262 0.001794 0.000428 df H 21.560508 1.938350 17.341466 -0.001538 -0.000990 -0.002062 df H 19.222751 3.319111 19.354951 -0.002859 -0.003867 0.001546 df H 21.333980 15.224904 23.378300 0.000226 0.000476 0.002468 df H 19.988423 12.844799 25.371232 0.001921 0.000121 0.001399 df H 18.335080 15.780041 24.897397 -0.002279 -0.000164 -0.001092 df binding energy -20.7591898Ha -564.88654eV -13026.848kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.7213209Ha Electrostatic = -5.2366294Ha Exchange-correlation = 7.2632830Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3704448Ha ===================== Total DFT-D energy = -18978.9415998Ha Total Energy Binding E Time Iter Ef -18978.941600Ha -20.7591898Ha 31.2m 14 Df binding energy extrapolated to T=0K -20.7591898 Ha -564.88654 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 33 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.676200 11.111404 9.428642 2 S 7.606134 12.127657 11.375136 3 Au 8.472477 10.230102 4.484967 4 S 6.932280 9.955004 2.628070 5 Au 9.521673 12.778198 7.001134 6 Au 11.469239 14.096335 8.679338 7 Au 7.277191 13.373100 5.289199 8 Au 7.824845 8.233666 6.983535 9 Au 5.703228 9.263760 8.687004 10 Au 8.383453 5.931504 5.317068 11 Au 12.406565 11.939011 7.128815 12 Au 14.537478 10.695277 8.212648 13 Au 11.584745 14.231627 5.854348 14 Au 14.392692 10.620851 5.416444 15 Au 7.100624 11.055816 6.948699 16 S 4.747616 8.265291 10.661621 17 S 15.493181 10.089173 3.345530 18 Au 12.638935 9.031766 7.054890 19 Au 11.421240 10.571757 9.548979 20 S 12.957552 10.927844 11.413173 21 Au 10.889600 11.628570 4.651039 22 S 11.595006 12.760683 2.565879 23 Au 12.752359 6.671292 8.700085 24 S 11.151572 16.524407 5.184252 25 S 11.108090 15.331228 10.690446 26 Au 10.488134 7.048723 6.928490 27 S 14.094931 6.373585 10.673838 28 Au 12.920310 6.540079 5.882770 29 S 15.108184 5.803187 5.146723 30 S 16.683431 9.802071 8.867367 31 Au 8.394413 5.761489 8.119552 32 S 6.517461 4.378285 8.796280 33 S 7.342671 5.244638 3.266660 34 S 7.276352 14.731088 3.307542 35 Au 9.612522 8.398014 9.402878 36 S 9.339302 6.921250 11.324106 37 Au 10.853269 8.748855 4.534842 38 S 11.649564 7.361031 2.687737 39 Au 7.134478 13.527500 8.118069 40 Au 5.499268 9.166432 5.854200 41 S 3.781937 7.673486 5.043306 42 S 6.856197 15.813260 8.843139 43 Au 5.568319 6.276621 9.764761 44 Au 5.512438 6.447661 4.073371 45 Au 8.965491 15.656116 9.825437 46 Au 9.205109 15.702626 4.192797 47 Au 15.479445 8.028600 9.789665 48 Au 15.347376 7.896281 4.144609 49 Au 11.094287 5.339907 3.770350 50 S 10.461805 3.262857 4.762497 51 Au 11.090903 3.385784 6.988337 52 Au 10.494332 5.179482 10.228460 53 S 11.743109 3.429800 9.214991 54 Au 13.572749 13.289468 3.734701 55 S 15.611188 13.760086 4.827298 56 Au 15.148863 14.198595 7.068889 57 Au 13.945525 12.781494 10.356106 58 S 14.800231 14.734329 9.307934 59 Au 5.395350 11.374076 3.680261 60 S 3.957283 12.955844 4.706089 61 Au 3.757242 12.342911 6.943634 62 Au 5.543389 11.997064 10.257869 63 S 3.450896 11.753075 9.176280 64 Au 9.992172 10.037737 7.002557 65 C 2.809569 8.471620 3.695523 66 C 6.982045 3.464160 3.542050 67 C 2.936154 8.314235 10.357775 68 C 6.953430 3.265210 10.195213 69 C 2.227221 12.976858 9.832244 70 C 2.246337 12.817076 4.018167 71 C 7.709167 10.833235 1.207372 72 C 7.684806 10.885207 12.731650 73 C 5.651538 15.952121 10.227762 74 C 12.044210 16.894737 10.455457 75 C 12.243308 17.027616 3.789917 76 C 5.889045 15.909984 3.560346 77 C 11.894495 11.470217 1.316839 78 C 16.396606 15.303609 4.180344 79 C 16.461676 15.175114 9.991751 80 C 11.905162 11.516334 12.812110 81 C 17.335924 10.751730 10.299236 82 C 14.866459 4.713004 10.439079 83 C 14.955906 4.539888 3.811990 84 C 17.216410 10.655701 3.642077 85 C 10.498548 7.577371 1.260598 86 C 11.424002 1.870556 4.007149 87 C 11.228047 1.799232 9.935428 88 C 10.352577 7.598268 12.708298 89 H 2.433753 7.688496 3.020858 90 H 3.426095 9.198781 3.150800 91 H 1.974401 8.982835 4.195313 92 H 6.278587 3.325814 4.370741 93 H 7.942230 2.997402 3.793560 94 H 6.576791 3.068144 2.601761 95 H 2.443879 7.973363 11.277759 96 H 2.664192 7.688129 9.501797 97 H 2.675766 9.357877 10.141165 98 H 7.765744 2.610239 9.856058 99 H 6.058520 2.667957 10.420031 100 H 7.273352 3.837552 11.073508 101 H 2.256105 12.972139 10.932685 102 H 1.263087 12.597673 9.471205 103 H 2.375118 13.999543 9.457202 104 H 1.695966 11.933947 4.370891 105 H 2.317926 12.801060 2.921013 106 H 1.727254 13.721675 4.362099 107 H 7.140575 10.560570 0.307597 108 H 8.736127 10.451532 1.146116 109 H 7.726864 11.923036 1.329300 110 H 8.668014 11.073026 13.180893 111 H 7.614846 9.854800 12.364654 112 H 6.886360 11.071512 13.463774 113 H 5.981067 15.380873 11.103286 114 H 4.689168 15.564242 9.870348 115 H 5.561036 17.020530 10.466358 116 H 11.640102 17.473343 9.618070 117 H 13.083877 16.619388 10.235336 118 H 11.974835 17.450649 11.399469 119 H 11.977303 18.062511 3.534966 120 H 12.112445 16.368521 2.924110 121 H 13.283621 16.982799 4.136797 122 H 4.997202 15.310872 3.783944 123 H 5.754953 16.471511 2.626387 124 H 6.096135 16.581707 4.399317 125 H 12.847728 11.568637 0.793296 126 H 11.076913 11.602392 0.605421 127 H 11.841355 10.478061 1.757834 128 H 16.374812 15.305942 3.080207 129 H 17.430425 15.237419 4.538363 130 H 15.946180 16.227715 4.567194 131 H 16.648251 16.203461 9.654595 132 H 17.277457 14.531454 9.634422 133 H 16.402293 15.135845 11.089112 134 H 11.071599 10.804432 12.870924 135 H 11.516347 12.533018 12.672110 136 H 12.522121 11.473208 13.721064 137 H 17.476153 11.783078 9.955047 138 H 18.297572 10.297656 10.571511 139 H 16.641847 10.730474 11.147006 140 H 14.983788 4.490838 9.371457 141 H 14.145098 4.014204 10.882741 142 H 15.836007 4.688863 10.958698 143 H 14.903855 3.567470 4.321943 144 H 15.852740 4.594196 3.177078 145 H 14.044726 4.707767 3.223488 146 H 17.141876 11.722587 3.885720 147 H 17.782292 10.498473 2.714215 148 H 17.673062 10.120395 4.482228 149 H 11.004443 7.164465 0.376339 150 H 10.330434 8.654635 1.134612 151 H 9.539592 7.069763 1.414756 152 H 10.849285 1.566335 3.121918 153 H 11.465696 1.041459 4.727472 154 H 12.452008 2.138201 3.722838 155 H 11.883504 1.644877 10.804082 156 H 11.409329 1.025731 9.176709 157 H 10.172242 1.756398 10.242199 158 H 11.289456 8.056672 12.371264 159 H 10.577418 6.797175 13.425878 160 H 9.702507 8.350438 13.175135 ---------------------------------------------------------------------- Energy is -20.759189767 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.901 4.544 Dihedral: 7 39 9 40 -7.027 -5.496 Dihedral: 40 9 31 10 6.431 5.258 Dihedral: 10 31 23 28 -6.783 -5.341 Dihedral: 28 23 12 14 6.309 4.829 Dihedral: 14 12 6 13 -6.821 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 33 -18978.9415998 -0.0034056 0.006813 0.096752 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.571773Ha -20.3893627Ha 1.41E-02 31.3m 1 Ef -18978.567919Ha -20.3855090Ha 1.11E-02 31.3m 2 Ef -18978.575233Ha -20.3928230Ha 2.46E-03 31.4m 3 Ef -18978.574526Ha -20.3921163Ha 1.15E-03 31.4m 4 Ef -18978.574411Ha -20.3920009Ha 6.95E-04 31.5m 5 Ef -18978.574381Ha -20.3919707Ha 3.72E-04 31.5m 6 Ef -18978.574400Ha -20.3919904Ha 8.90E-05 31.6m 7 Ef -18978.574418Ha -20.3920084Ha 3.79E-05 31.6m 8 Ef -18978.574422Ha -20.3920121Ha 1.74E-05 31.7m 9 Ef -18978.574423Ha -20.3920133Ha 1.02E-05 31.7m 10 Ef -18978.574424Ha -20.3920140Ha 6.32E-06 31.8m 11 Ef -18978.574425Ha -20.3920151Ha 2.38E-06 31.8m 12 Ef -18978.574426Ha -20.3920155Ha 1.15E-06 31.8m 13 Ef -18978.574426Ha -20.3920157Ha 6.90E-07 31.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16810Ha -4.574eV Energy of Lowest Unoccupied Molecular Orbital: -0.11389Ha -3.099eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.455717 21.065716 17.818435 -0.003058 0.000517 0.002715 df S 14.357379 22.940941 21.491522 -0.003525 -0.001975 -0.000594 df Au 16.008584 19.235339 8.479006 0.000393 0.003761 -0.003891 df S 13.077368 18.806796 4.970737 -0.001871 0.004006 0.000485 df Au 17.991727 24.162218 13.240415 -0.001351 -0.002169 -0.000734 df Au 21.670137 26.647342 16.399127 0.002619 0.008999 0.003858 df Au 13.751087 25.263728 9.990448 -0.005631 0.007339 -0.003925 df Au 14.782801 15.561289 13.196120 0.001409 0.000224 0.001152 df Au 10.775168 17.503867 16.413978 -0.009066 -0.001139 0.004251 df Au 15.837161 11.220259 10.052358 -0.004609 -0.009536 -0.002172 df Au 23.451092 22.565853 13.461231 0.002767 0.002187 0.002891 df Au 27.473629 20.201148 15.530216 -0.006655 -0.002526 0.000152 df Au 21.897861 26.902205 11.057716 -0.005236 -0.006701 -0.000974 df Au 27.202205 20.071531 10.241361 0.010718 0.000213 -0.002848 df Au 13.409045 20.897147 13.134730 -0.002392 -0.000207 -0.001279 df S 8.978401 15.612455 20.152533 -0.000058 -0.003329 -0.000910 df S 29.270774 19.052201 6.322546 0.000220 -0.001855 0.000216 df Au 23.893624 17.071397 13.339457 -0.000020 -0.000457 -0.000426 df Au 21.617865 19.894960 18.036144 -0.001736 0.002937 0.003510 df S 24.507649 20.652455 21.559257 0.001599 0.002968 0.000455 df Au 20.513732 22.003871 8.783330 0.001908 0.003738 -0.000283 df S 21.923347 24.129520 4.868969 0.005277 -0.004226 -0.003733 df Au 24.104207 12.609256 16.430455 0.006799 -0.007280 0.003178 df S 21.071259 31.225022 9.792458 -0.002186 -0.002136 0.000565 df S 20.980242 28.972980 20.213143 -0.002627 0.000802 -0.001834 df Au 19.819052 13.317767 13.098029 0.001092 -0.001408 -0.001841 df S 26.632798 12.050687 20.177586 0.002680 0.002783 -0.000968 df Au 24.420259 12.362768 11.110570 -0.004983 0.007127 -0.000062 df S 28.549077 10.966673 9.720690 -0.001013 0.003306 -0.000030 df S 31.533565 18.507812 16.764623 -0.001648 -0.001058 -0.000718 df Au 15.858294 10.886816 15.346644 0.001313 0.006475 -0.000226 df S 12.318282 8.277769 16.626673 -0.000638 0.002951 0.000124 df S 13.859820 9.923392 6.163413 -0.002319 0.000337 -0.000144 df S 13.760288 27.839360 6.240607 0.002325 0.002308 0.001563 df Au 18.089349 15.890500 17.769241 0.001577 -0.002992 0.001704 df S 17.637984 13.061041 21.389797 0.003616 -0.001946 -0.000477 df Au 20.567971 16.562713 8.572583 -0.001657 -0.001045 -0.002891 df S 22.028741 13.894414 5.092556 -0.001481 -0.002841 -0.000074 df Au 13.476861 25.564493 15.349113 0.008064 -0.003766 -0.000302 df Au 10.382195 17.321307 11.058526 0.007834 -0.001197 -0.000971 df S 7.141157 14.501482 9.526382 0.003596 -0.000710 -0.000078 df S 12.960668 29.885584 16.716348 0.002795 -0.001502 -0.000091 df Au 10.529071 11.859762 18.458842 -0.001901 0.000211 0.001326 df Au 10.407646 12.190789 7.693191 0.000420 -0.002008 -0.000605 df Au 16.938116 29.581860 18.576020 0.001139 0.001124 0.000943 df Au 17.396562 29.668913 7.916628 -0.001244 0.000892 -0.001628 df Au 29.242400 15.164626 18.507880 0.000375 -0.000518 0.002068 df Au 28.997267 14.913940 7.826544 0.002079 0.000797 -0.000935 df Au 20.966949 10.094937 7.143313 0.001530 0.002975 -0.001782 df S 19.759558 6.167330 8.992410 -0.004239 0.001725 0.004014 df Au 20.957868 6.429952 13.209408 0.000587 -0.003878 -0.000056 df Au 19.821792 9.799530 19.319149 -0.003398 0.000890 0.001051 df S 22.201749 6.486521 17.422768 0.004163 0.003048 -0.004224 df Au 25.630959 25.113074 7.063792 -0.003570 0.000386 -0.002234 df S 29.515183 25.989529 9.119067 0.002224 -0.004551 0.004101 df Au 28.610403 26.816485 13.357643 0.002010 0.002145 0.000303 df Au 26.353324 24.144951 19.549195 -0.000444 -0.002630 0.002894 df S 27.963111 27.845973 17.593621 -0.004140 0.001899 -0.003727 df Au 10.196935 21.491036 6.976463 0.001595 -0.002990 -0.002753 df S 7.481422 24.489983 8.888063 0.004089 0.002480 0.002599 df Au 7.122187 23.312346 13.121715 -0.003011 0.001548 -0.000402 df Au 10.485098 22.676669 19.373890 0.002537 0.001838 0.002324 df S 6.520160 22.198222 17.350231 0.000341 -0.005828 -0.003075 df Au 18.886212 18.976013 13.239296 -0.001116 -0.000375 -0.000638 df C 5.311006 16.012355 6.980223 -0.002599 0.000815 -0.001745 df C 13.187140 6.550297 6.686580 -0.001444 -0.003349 -0.001183 df C 5.550404 15.701725 19.578744 -0.002868 -0.000637 0.001416 df C 13.146430 6.172875 19.268224 -0.001168 -0.001898 0.001637 df C 4.219006 24.527895 18.577271 -0.001160 -0.000238 0.000840 df C 4.247087 24.209662 7.593267 -0.001427 0.001260 -0.000855 df C 14.556734 20.476191 2.295316 -0.000288 -0.000629 -0.004233 df C 14.515570 20.571328 24.041732 0.001561 -0.000857 0.004603 df C 10.679877 30.138369 19.330113 -0.001130 0.001891 0.001735 df C 22.750394 31.929202 19.764360 0.000674 0.002037 0.001309 df C 23.137918 32.171586 7.159534 0.000357 0.001849 -0.001273 df C 11.136081 30.070618 6.722910 -0.001438 0.002078 -0.001527 df C 22.477243 21.676703 2.504344 -0.001796 0.001831 -0.000478 df C 30.971474 28.925169 7.900466 0.001163 0.000617 -0.001310 df C 31.108662 28.663458 18.879613 0.000644 0.001406 0.000844 df C 22.507114 21.769038 24.194958 0.000294 -0.000547 0.004131 df C 32.760242 20.319433 19.465952 0.002547 0.000887 0.002557 df C 28.098672 8.916095 19.730851 0.001526 -0.004732 0.000895 df C 28.256361 8.580658 7.200743 0.000767 -0.003049 -0.002195 df C 32.534229 20.126605 6.875771 0.003247 0.000118 -0.001526 df C 19.837781 14.308392 2.404721 0.001191 0.000455 -0.004394 df C 21.595934 3.546255 7.570630 -0.001428 -0.001360 -0.000774 df C 21.209595 3.408521 18.776691 0.001349 -0.001609 0.001205 df C 19.568563 14.353499 23.994190 -0.000593 0.001724 0.004295 df H 4.602610 14.531136 5.713486 0.000142 -0.001152 -0.000022 df H 6.485909 17.374179 5.954661 0.000447 -0.000064 0.001424 df H 3.732659 16.988340 7.905447 0.000460 -0.000577 0.000774 df H 11.870799 6.303927 8.261217 0.001154 0.001039 0.000490 df H 15.000186 5.668525 7.156191 -0.000394 0.002506 0.001203 df H 12.415498 5.789101 4.922819 0.001494 0.001284 0.000236 df H 4.605048 15.056338 21.302940 0.000947 0.001835 -0.000532 df H 5.052933 14.529883 17.952992 0.001564 0.001481 0.000145 df H 5.063044 17.672012 19.176500 0.001431 -0.001486 -0.000946 df H 14.674786 4.933153 18.625845 -0.000833 0.000344 0.000270 df H 11.464417 5.043765 19.705857 0.000217 -0.000148 -0.001446 df H 13.758556 7.261267 20.916784 -0.000602 0.000591 -0.000462 df H 4.281178 24.510090 20.654357 0.000163 0.001724 0.002277 df H 2.395478 23.823948 17.892351 0.002709 -0.002101 -0.002201 df H 4.511538 26.465634 17.884186 -0.003160 0.003729 0.000028 df H 3.215960 22.530820 8.247839 -0.004397 0.000162 -0.000067 df H 4.394747 24.184077 5.523045 0.000658 -0.001342 -0.001143 df H 3.257778 25.909592 8.246165 0.001574 -0.000314 0.002099 df H 13.491426 19.979412 0.592982 0.000745 0.000142 0.001239 df H 16.493774 19.759416 2.170103 -0.000432 0.000063 0.001669 df H 14.595291 22.527574 2.548675 0.000227 -0.001345 -0.002268 df H 16.365422 20.895881 24.910382 -0.000657 0.002124 -0.002104 df H 14.361693 18.634419 23.336662 0.000121 0.000691 0.002241 df H 13.005428 20.933210 25.412015 0.000341 -0.001527 -0.000171 df H 11.306611 29.050106 20.973405 0.000701 0.000262 -0.000332 df H 8.863548 29.411137 18.651795 0.000785 0.000633 0.000135 df H 10.504066 32.149249 19.792345 -0.000050 -0.000564 -0.001593 df H 21.987324 33.001289 18.172146 0.000679 -0.001958 -0.000233 df H 24.710688 31.404570 19.353287 -0.001514 -0.000249 -0.001506 df H 22.627962 32.997300 21.532826 0.000519 -0.001999 -0.000028 df H 22.641998 34.122062 6.668093 0.000219 -0.000398 0.001596 df H 22.890118 30.915385 5.535285 -0.000656 -0.000085 0.000329 df H 25.099551 32.090761 7.818422 -0.000630 0.000464 -0.000589 df H 9.454441 28.936318 7.138893 0.001514 0.000003 0.000966 df H 10.874989 31.142338 4.970707 -0.000625 -0.001480 0.000509 df H 11.533586 31.322251 8.316932 0.000388 -0.001800 -0.000142 df H 24.288449 21.902922 1.547950 -0.003909 -0.003988 0.000651 df H 20.946460 21.908797 1.143298 0.003271 0.000527 0.003801 df H 22.409597 19.793338 3.318132 -0.000023 0.004802 -0.004649 df H 30.927380 28.916436 5.822519 0.000010 0.002136 -0.002514 df H 32.917274 28.795583 8.587620 -0.003055 -0.003456 0.002016 df H 30.105034 30.672099 8.617540 0.002133 0.003998 0.000149 df H 31.470082 30.601070 18.239073 -0.001087 -0.000696 -0.001628 df H 32.649728 27.438276 18.219561 0.004250 0.001576 0.000058 df H 30.983398 28.588128 20.949985 -0.000038 -0.001057 0.001214 df H 20.931704 20.429433 24.318429 -0.000151 -0.000039 -0.001834 df H 21.768478 23.681758 23.910389 -0.000307 -0.000253 0.002873 df H 23.659989 21.703862 25.914070 -0.000304 0.000332 -0.000723 df H 33.026985 22.263535 18.813809 -0.000925 -0.001880 -0.000516 df H 34.572030 19.474590 19.995652 -0.001569 0.000083 -0.001910 df H 31.434148 20.277755 21.049472 0.000084 -0.000953 -0.000927 df H 28.327265 8.518326 17.714799 -0.001927 0.000814 -0.000484 df H 26.754066 7.574249 20.554293 -0.002029 0.001772 -0.000237 df H 29.923850 8.877605 20.714266 0.000931 0.000333 -0.000247 df H 28.151481 6.739541 8.147478 0.000054 0.000770 0.000376 df H 29.952258 8.684456 6.011832 0.000904 0.000973 0.000227 df H 26.542459 8.907806 6.088670 -0.000047 0.000149 0.001766 df H 32.393979 22.140456 7.330251 -0.002093 -0.001888 0.001102 df H 33.615529 19.830756 5.135905 -0.001113 0.000998 0.000771 df H 33.378469 19.118859 8.469856 -0.001473 0.000757 0.000275 df H 20.777370 13.525413 0.733456 -0.000142 0.000378 0.000578 df H 19.519320 16.339923 2.159253 -0.000488 0.000064 0.000369 df H 18.026117 13.359149 2.712894 0.000638 0.000075 -0.001836 df H 20.522345 2.983225 5.889597 -0.002006 0.001266 0.000904 df H 21.668083 1.981601 8.932498 0.002654 -0.000892 0.000920 df H 23.542800 4.054589 7.050017 0.003220 -0.003440 -0.001201 df H 22.431596 3.120126 20.426765 0.001419 0.002339 -0.000285 df H 21.558209 1.952120 17.341242 -0.001799 -0.000364 -0.002046 df H 19.210091 3.328176 19.341779 -0.002830 -0.004047 0.001576 df H 21.342214 15.197814 23.346837 -0.000554 -0.000068 0.002769 df H 19.980693 12.831823 25.337269 0.001097 0.001042 -0.000198 df H 18.366172 15.782825 24.890445 -0.000892 -0.000871 -0.000888 df binding energy -20.7631595Ha -564.99456eV -13029.340kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.7921975Ha Electrostatic = -5.1822314Ha Exchange-correlation = 7.2764908Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3711438Ha ===================== Total DFT-D energy = -18978.9455696Ha Total Energy Binding E Time Iter Ef -18978.945570Ha -20.7631595Ha 32.1m 15 Df binding energy extrapolated to T=0K -20.7631595 Ha -564.99456 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 34 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.707990 11.147497 9.429110 2 S 7.597598 12.139823 11.372823 3 Au 8.471378 10.178903 4.486897 4 S 6.920245 9.952128 2.630401 5 Au 9.520812 12.786095 7.006526 6 Au 11.467343 14.101166 8.678044 7 Au 7.276762 13.368989 5.286718 8 Au 7.822721 8.234679 6.983086 9 Au 5.701973 9.262648 8.685903 10 Au 8.380665 5.937505 5.319479 11 Au 12.409783 11.941335 7.123376 12 Au 14.538418 10.689987 8.218237 13 Au 11.587849 14.236034 5.851491 14 Au 14.394787 10.621397 5.419495 15 Au 7.095761 11.058294 6.950600 16 S 4.751165 8.261755 10.664261 17 S 15.489426 10.081991 3.345747 18 Au 12.643961 9.033794 7.058937 19 Au 11.439682 10.527960 9.544316 20 S 12.968889 10.928808 11.408667 21 Au 10.855400 11.643947 4.647938 22 S 11.601335 12.768792 2.576547 23 Au 12.755397 6.672531 8.694622 24 S 11.150430 16.523570 5.181945 25 S 11.102266 15.331841 10.696334 26 Au 10.487791 7.047459 6.931178 27 S 14.093470 6.376949 10.677519 28 Au 12.922645 6.542095 5.879460 29 S 15.107521 5.803313 5.143968 30 S 16.686844 9.793912 8.871457 31 Au 8.391848 5.761055 8.121094 32 S 6.518554 4.380407 8.798457 33 S 7.334301 5.251233 3.261538 34 S 7.281631 14.731955 3.302387 35 Au 9.572471 8.408891 9.403077 36 S 9.333619 6.911605 11.318993 37 Au 10.884101 8.764610 4.536415 38 S 11.657108 7.352607 2.694865 39 Au 7.131648 13.528147 8.122401 40 Au 5.494021 9.166041 5.851920 41 S 3.778938 7.673854 5.041144 42 S 6.858490 15.814770 8.845910 43 Au 5.571745 6.275916 9.767999 44 Au 5.507489 6.451088 4.071061 45 Au 8.963265 15.654046 9.830006 46 Au 9.205864 15.700112 4.189299 47 Au 15.474411 8.024775 9.793948 48 Au 15.344693 7.892117 4.141629 49 Au 11.095232 5.342011 3.780079 50 S 10.456308 3.263610 4.758578 51 Au 11.090426 3.402584 6.990117 52 Au 10.489241 5.185688 10.223253 53 S 11.748660 3.432519 9.219732 54 Au 13.563319 13.289266 3.737998 55 S 15.618762 13.753067 4.825603 56 Au 15.139973 14.190673 7.068560 57 Au 13.945579 12.776958 10.344989 58 S 14.797441 14.735454 9.310144 59 Au 5.395986 11.372567 3.691785 60 S 3.958998 12.959541 4.703360 61 Au 3.768899 12.336362 6.943713 62 Au 5.548475 11.999977 10.252221 63 S 3.450320 11.746793 9.181347 64 Au 9.994153 10.041674 7.005934 65 C 2.810463 8.473373 3.693775 66 C 6.978334 3.466268 3.538386 67 C 2.937147 8.308995 10.360625 68 C 6.956791 3.266545 10.196305 69 C 2.232602 12.979603 9.830669 70 C 2.247462 12.811201 4.018184 71 C 7.703092 10.835533 1.214629 72 C 7.681309 10.885878 12.722337 73 C 5.651547 15.948538 10.229055 74 C 12.038990 16.896206 10.458849 75 C 12.244059 17.024470 3.788662 76 C 5.892960 15.912686 3.557611 77 C 11.894445 11.470817 1.325242 78 C 16.389398 15.306541 4.180746 79 C 16.461995 15.168049 9.990661 80 C 11.910252 11.519679 12.803420 81 C 17.335973 10.752581 10.300938 82 C 14.869177 4.718195 10.441116 83 C 14.952622 4.540689 3.810469 84 C 17.216373 10.650541 3.638501 85 C 10.497702 7.571675 1.272524 86 C 11.428076 1.876597 4.006205 87 C 11.223634 1.803712 9.936197 88 C 10.355238 7.595545 12.697178 89 H 2.435596 7.689546 3.023446 90 H 3.432195 9.194020 3.151071 91 H 1.975238 8.989842 4.183382 92 H 6.281756 3.335894 4.371648 93 H 7.937757 2.999654 3.786893 94 H 6.569999 3.063460 2.605044 95 H 2.436886 7.967471 11.273030 96 H 2.673897 7.688883 9.500314 97 H 2.679248 9.351626 10.147767 98 H 7.765563 2.610512 9.856373 99 H 6.066708 2.669046 10.427890 100 H 7.280714 3.842497 11.068686 101 H 2.265502 12.970181 10.929815 102 H 1.267633 12.607090 9.468225 103 H 2.387403 14.005010 9.463904 104 H 1.701813 11.922796 4.364568 105 H 2.325600 12.797662 2.922670 106 H 1.723942 13.710766 4.363683 107 H 7.139355 10.572650 0.313793 108 H 8.728129 10.456233 1.148369 109 H 7.723495 11.921079 1.348701 110 H 8.660208 11.057624 13.182006 111 H 7.599880 9.860910 12.349230 112 H 6.882176 11.077378 13.447459 113 H 5.983201 15.372654 11.098648 114 H 4.690388 15.563703 9.870105 115 H 5.558512 17.012650 10.473658 116 H 11.635191 17.463530 9.616286 117 H 13.076333 16.618583 10.241318 118 H 11.974202 17.461419 11.394681 119 H 11.981630 18.056617 3.528603 120 H 12.112929 16.359717 2.929147 121 H 13.282110 16.981699 4.137331 122 H 5.003074 15.312440 3.777739 123 H 5.754796 16.479816 2.630385 124 H 6.103311 16.575021 4.401131 125 H 12.852894 11.590527 0.819140 126 H 11.084389 11.593636 0.605007 127 H 11.858648 10.474183 1.755880 128 H 16.366065 15.301919 3.081144 129 H 17.419071 15.237966 4.544373 130 H 15.930898 16.230976 4.560206 131 H 16.653250 16.193389 9.651702 132 H 17.277492 14.519710 9.641377 133 H 16.395708 15.128186 11.086255 134 H 11.076581 10.810790 12.868758 135 H 11.519382 12.531847 12.652833 136 H 12.520327 11.485189 13.713135 137 H 17.477128 11.781355 9.955839 138 H 18.294731 10.305509 10.581243 139 H 16.634235 10.730526 11.138901 140 H 14.990143 4.507704 9.374268 141 H 14.157642 4.008120 10.876863 142 H 15.835020 4.697826 10.961517 143 H 14.897122 3.566411 4.311460 144 H 15.850052 4.595616 3.181325 145 H 14.045664 4.713808 3.221986 146 H 17.142155 11.716225 3.879002 147 H 17.788572 10.493984 2.717804 148 H 17.663125 10.117264 4.482055 149 H 10.994911 7.157341 0.388128 150 H 10.329179 8.646715 1.142627 151 H 9.539010 7.069357 1.435602 152 H 10.859958 1.578655 3.116641 153 H 11.466255 1.048618 4.726874 154 H 12.458313 2.145596 3.730708 155 H 11.870289 1.651099 10.809378 156 H 11.408113 1.033018 9.176590 157 H 10.165542 1.761195 10.235229 158 H 11.293813 8.042337 12.354614 159 H 10.573328 6.790308 13.407905 160 H 9.718960 8.351911 13.171456 ---------------------------------------------------------------------- Energy is -20.763159548 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.970 4.544 Dihedral: 7 39 9 40 -7.173 -5.496 Dihedral: 40 9 31 10 6.560 5.258 Dihedral: 10 31 23 28 -6.897 -5.341 Dihedral: 28 23 12 14 6.316 4.829 Dihedral: 14 12 6 13 -6.788 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 34 -18978.9455696 -0.0039698 0.005828 0.101644 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.575064Ha -20.3926544Ha 1.41E-02 32.2m 1 Ef -18978.571468Ha -20.3890583Ha 1.11E-02 32.3m 2 Ef -18978.578766Ha -20.3963560Ha 2.46E-03 32.3m 3 Ef -18978.578104Ha -20.3956941Ha 1.14E-03 32.3m 4 Ef -18978.577988Ha -20.3955784Ha 6.68E-04 32.4m 5 Ef -18978.577963Ha -20.3955528Ha 3.49E-04 32.4m 6 Ef -18978.577984Ha -20.3955740Ha 8.87E-05 32.5m 7 Ef -18978.578001Ha -20.3955910Ha 3.95E-05 32.5m 8 Ef -18978.578006Ha -20.3955957Ha 1.89E-05 32.6m 9 Ef -18978.578007Ha -20.3955972Ha 1.03E-05 32.6m 10 Ef -18978.578008Ha -20.3955979Ha 6.19E-06 32.7m 11 Ef -18978.578009Ha -20.3955985Ha 2.67E-06 32.7m 12 Ef -18978.578009Ha -20.3955987Ha 1.43E-06 32.8m 13 Ef -18978.578009Ha -20.3955989Ha 8.93E-07 32.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16821Ha -4.577eV Energy of Lowest Unoccupied Molecular Orbital: -0.11386Ha -3.098eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.520740 21.129637 17.813020 -0.001739 0.000700 0.001771 df S 14.346095 22.965836 21.485250 -0.006376 -0.000971 -0.000932 df Au 16.006129 19.133694 8.492291 0.001177 0.002708 -0.003761 df S 13.058495 18.797123 4.976360 -0.002349 0.004261 0.000228 df Au 17.992282 24.182863 13.253044 -0.001338 -0.001852 -0.000133 df Au 21.670071 26.654405 16.388347 0.002430 0.008381 0.002751 df Au 13.747553 25.253024 9.993982 -0.005654 0.006482 -0.003359 df Au 14.775395 15.561401 13.193270 0.001215 -0.000327 0.001517 df Au 10.771694 17.503594 16.401928 -0.008589 -0.000838 0.003412 df Au 15.838715 11.234351 10.063184 -0.003901 -0.008774 -0.000428 df Au 23.450242 22.564843 13.443257 0.002662 0.001889 0.002286 df Au 27.468031 20.192352 15.542761 -0.007484 -0.002789 -0.000005 df Au 21.907387 26.906912 11.051096 -0.005173 -0.006372 -0.001301 df Au 27.201424 20.077812 10.253167 0.010158 0.000368 -0.001949 df Au 13.404793 20.902085 13.140803 -0.002819 0.000266 -0.001032 df S 8.985786 15.616266 20.156311 0.000444 -0.002673 -0.000581 df S 29.261225 19.045978 6.325517 -0.000494 -0.002316 0.000201 df Au 23.905096 17.075043 13.348384 0.000881 0.000398 0.000175 df Au 21.654686 19.808463 18.017159 -0.001841 0.001627 0.002911 df S 24.524676 20.651284 21.547315 0.001978 0.004181 0.000122 df Au 20.448713 22.023481 8.775780 0.001727 0.004043 -0.000636 df S 21.926967 24.153465 4.898823 0.008737 0.000495 0.000870 df Au 24.106995 12.610774 16.412858 0.006375 -0.006870 0.001944 df S 21.076722 31.225918 9.788837 -0.001123 -0.002149 0.000079 df S 20.977187 28.970842 20.225021 -0.002399 0.000818 -0.001128 df Au 19.817568 13.317671 13.107877 0.000594 -0.001929 -0.001421 df S 26.621673 12.050908 20.182978 0.003794 0.002806 -0.000825 df Au 24.422810 12.368265 11.102643 -0.004366 0.006921 -0.000267 df S 28.547286 10.958944 9.717994 -0.001061 0.002872 -0.001041 df S 31.542267 18.498381 16.771855 -0.001008 -0.000912 -0.000155 df Au 15.855894 10.891254 15.353086 0.001153 0.006588 -0.000258 df S 12.325121 8.275343 16.628631 0.000128 0.002903 0.000490 df S 13.852051 9.934683 6.155491 -0.002710 0.000910 -0.001080 df S 13.763679 27.833848 6.230100 0.002477 0.001951 0.000764 df Au 18.013605 15.916936 17.765619 0.000765 -0.001856 0.000940 df S 17.623210 13.045416 21.378999 0.004190 -0.004620 -0.000984 df Au 20.626966 16.594251 8.583255 -0.001602 0.000179 -0.002995 df S 22.043003 13.882166 5.108182 -0.001148 -0.003796 0.000373 df Au 13.468974 25.558832 15.361813 0.008061 -0.004460 0.000068 df Au 10.375634 17.324810 11.052976 0.007649 -0.001331 -0.001013 df S 7.128610 14.507199 9.524736 0.002899 -0.000376 -0.001292 df S 12.957246 29.889038 16.719959 0.002375 -0.001160 0.000534 df Au 10.539770 11.858711 18.461595 -0.001640 -0.000362 0.001117 df Au 10.397753 12.202172 7.690002 -0.000073 -0.001500 -0.000629 df Au 16.932028 29.575144 18.582141 0.000600 0.001091 0.000760 df Au 17.399687 29.661574 7.913836 -0.001364 0.000869 -0.001623 df Au 29.230897 15.156269 18.510784 -0.000392 -0.001732 0.002177 df Au 28.987255 14.904033 7.823172 0.001839 0.000147 -0.000974 df Au 20.966528 10.093035 7.164628 0.001404 0.002462 -0.000801 df S 19.759239 6.164601 8.976838 -0.003107 0.000350 0.000724 df Au 20.955193 6.473825 13.212682 0.000638 -0.002289 0.000556 df Au 19.818791 9.810928 19.308892 -0.004097 0.002095 0.001164 df S 22.202766 6.483406 17.438647 0.003574 0.000500 -0.002171 df Au 25.618904 25.112603 7.072944 -0.007237 -0.000116 -0.003489 df S 29.529472 25.986561 9.111010 0.004886 -0.003463 0.002530 df Au 28.586920 26.795458 13.356971 0.001080 0.001581 0.000397 df Au 26.354408 24.140976 19.522268 -0.000184 -0.002326 0.001602 df S 27.967462 27.843681 17.604267 -0.002536 0.001682 -0.000822 df Au 10.195207 21.493557 7.004317 0.000698 -0.002050 -0.001208 df S 7.475752 24.490589 8.878174 0.002763 0.001660 -0.000247 df Au 7.153859 23.295915 13.122178 -0.001654 0.001120 -0.000593 df Au 10.490636 22.678956 19.359181 0.003203 0.001932 0.001762 df S 6.516862 22.198723 17.364748 -0.000796 -0.004502 -0.000048 df Au 18.892144 18.983836 13.247956 -0.000719 -0.000309 0.000042 df C 5.315042 16.015637 6.978162 -0.002235 0.000755 -0.001562 df C 13.181517 6.555467 6.680644 -0.001708 -0.004219 -0.001247 df C 5.553137 15.692287 19.582583 -0.003879 -0.000970 0.001378 df C 13.154178 6.176502 19.269621 -0.001302 -0.001968 0.001792 df C 4.226879 24.532902 18.573354 -0.001779 -0.000501 0.000443 df C 4.248653 24.199106 7.593301 -0.001918 0.001606 -0.000630 df C 14.546707 20.481185 2.312233 -0.000261 -0.000141 -0.005297 df C 14.509808 20.572824 24.019691 0.002050 -0.001860 0.004799 df C 10.679927 30.130011 19.331854 -0.001204 0.001852 0.001900 df C 22.740555 31.932217 19.769736 0.000859 0.002920 0.001430 df C 23.139872 32.164594 7.157003 0.000437 0.001950 -0.001555 df C 11.143441 30.075237 6.719499 -0.002039 0.003026 -0.001533 df C 22.475361 21.673099 2.519194 -0.003683 -0.000657 -0.001623 df C 30.960237 28.931483 7.902615 0.002089 0.001519 -0.001209 df C 31.109614 28.650901 18.877419 0.000822 0.001880 0.000480 df C 22.515730 21.775113 24.174915 0.000434 -0.000167 0.004974 df C 32.759265 20.321442 19.467999 0.002896 0.001114 0.003021 df C 28.101947 8.929403 19.733692 0.001441 -0.004608 0.000642 df C 28.248773 8.584825 7.199618 0.000481 -0.002642 -0.002020 df C 32.532996 20.117785 6.870459 0.004407 0.000296 -0.001527 df C 19.834549 14.297619 2.430925 0.000590 0.000071 -0.005242 df C 21.604258 3.556698 7.566988 -0.001483 -0.002016 -0.001243 df C 21.201608 3.416112 18.779051 0.001703 -0.002010 0.001622 df C 19.573973 14.348253 23.969144 0.000301 0.002695 0.004797 df H 4.605492 14.534389 5.719388 0.000548 -0.000162 0.001208 df H 6.496895 17.366011 5.954049 -0.000233 -0.000951 0.002387 df H 3.735043 17.001397 7.882139 0.001161 -0.001113 -0.000279 df H 11.874588 6.321450 8.262035 0.001628 0.001489 -0.000094 df H 14.992102 5.667145 7.140569 -0.001038 0.002139 0.000724 df H 12.402262 5.778115 4.929048 0.001939 0.000662 0.000938 df H 4.591035 15.044057 21.294165 0.000453 0.002440 -0.001348 df H 5.068090 14.528474 17.950192 0.001846 0.001765 0.000776 df H 5.067602 17.662195 19.191679 0.001806 -0.002391 -0.000340 df H 14.674799 4.933733 18.624712 -0.001823 0.000877 0.000476 df H 11.480261 5.046085 19.721909 0.001304 -0.000028 -0.001404 df H 13.773067 7.270003 20.908772 -0.001034 0.000256 -0.001336 df H 4.299444 24.502719 20.645463 0.000916 0.001370 0.000558 df H 2.397710 23.844746 17.891216 0.002818 -0.002058 -0.001788 df H 4.541182 26.470166 17.896022 -0.002788 0.003003 0.000635 df H 3.236082 22.508932 8.237236 -0.003452 0.000731 -0.000447 df H 4.407865 24.180296 5.527494 0.001129 -0.001324 0.000232 df H 3.249171 25.890769 8.244996 0.002007 -0.000695 0.001633 df H 13.489767 20.000368 0.605141 0.002129 0.000262 0.002129 df H 16.480098 19.768804 2.168852 -0.001689 0.000786 0.000871 df H 14.588505 22.524938 2.590240 0.000351 -0.002814 -0.002035 df H 16.350736 20.861577 24.917944 -0.001185 0.001010 -0.000788 df H 14.335023 18.644971 23.303628 0.000158 0.001612 0.002665 df H 12.998899 20.949029 25.379041 0.001560 -0.001089 -0.001346 df H 11.310116 29.034396 20.965518 0.000701 0.000811 -0.001153 df H 8.865303 29.409663 18.649820 0.001570 0.001166 0.000315 df H 10.499176 32.134342 19.807520 -0.000213 -0.001673 -0.001774 df H 21.976760 32.986614 18.169463 0.000705 -0.002488 0.000459 df H 24.698274 31.403197 19.368545 -0.002598 -0.000169 -0.000852 df H 22.627664 33.020486 21.523445 0.001330 -0.001925 -0.001024 df H 22.650482 34.111274 6.654496 0.000723 -0.001138 0.001776 df H 22.891668 30.898580 5.543768 -0.000856 0.000223 0.001208 df H 25.096565 32.088166 7.821999 -0.001675 0.000662 -0.000599 df H 9.463253 28.939160 7.124568 0.002182 0.000305 0.000449 df H 10.875365 31.158631 4.977770 -0.001175 -0.001704 0.001230 df H 11.546440 31.313440 8.320669 0.000508 -0.002033 -0.000567 df H 24.302059 21.950344 1.598547 -0.002096 -0.002645 0.001282 df H 20.955349 21.889615 1.134934 0.001881 -0.000032 0.001551 df H 22.442734 19.777373 3.321098 0.000500 0.002325 -0.004795 df H 30.909795 28.903945 5.827913 -0.000712 0.001563 -0.001462 df H 32.902172 28.801279 8.595234 -0.003577 -0.004570 0.002097 df H 30.070784 30.671663 8.604872 0.001477 0.003729 -0.000400 df H 31.480244 30.584231 18.236552 -0.001365 -0.001233 -0.001319 df H 32.641574 27.412351 18.231779 0.003332 0.001892 0.000709 df H 30.971326 28.575647 20.942955 -0.000491 -0.001385 -0.000321 df H 20.940163 20.441855 24.320176 0.000439 0.000976 -0.000989 df H 21.775116 23.679195 23.868068 0.000146 -0.001663 0.002728 df H 23.656245 21.723689 25.898025 -0.001635 0.000006 -0.001535 df H 33.031498 22.262713 18.816378 -0.000528 -0.002573 0.000032 df H 34.568485 19.490611 20.015704 -0.002350 0.001113 -0.002142 df H 31.419553 20.278918 21.035053 0.000544 -0.001277 -0.002215 df H 28.341159 8.548660 17.720824 -0.002176 0.001426 0.001226 df H 26.781921 7.560367 20.543589 -0.000406 0.001799 -0.000672 df H 29.919331 8.894178 20.721265 -0.000871 -0.000012 -0.000880 df H 28.139126 6.738419 8.127431 0.000281 0.001695 -0.000762 df H 29.945987 8.685307 6.020492 -0.000324 0.000771 0.001429 df H 26.543849 8.918671 6.084153 0.001129 -0.000155 0.002653 df H 32.399074 22.131790 7.314761 -0.001713 -0.002586 0.000550 df H 33.628210 19.822568 5.142143 -0.000894 0.001793 0.001796 df H 33.362502 19.111462 8.468701 -0.002157 0.001025 -0.000665 df H 20.760791 13.513297 0.757041 -0.000611 0.001330 0.001362 df H 19.517543 16.325032 2.172189 -0.000527 -0.001065 -0.000112 df H 18.023517 13.358770 2.755381 0.001349 0.000748 -0.001782 df H 20.545581 3.002996 5.876686 -0.001703 0.001898 0.001477 df H 21.663231 1.997980 8.931686 0.002371 0.000195 0.000847 df H 23.549517 4.075985 7.066465 0.002003 -0.003142 -0.000817 df H 22.404967 3.126849 20.438515 0.000612 0.002703 -0.001020 df H 21.559681 1.966841 17.343169 -0.001814 0.000712 -0.001675 df H 19.201553 3.346052 19.326409 -0.001372 -0.003429 0.001149 df H 21.350289 15.172116 23.309720 -0.001139 -0.000304 0.002846 df H 19.968495 12.817238 25.301864 0.000067 0.001509 -0.001201 df H 18.399596 15.786357 24.885768 0.000015 -0.001096 -0.000139 df binding energy -20.7675457Ha -565.11391eV -13032.092kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.7828645Ha Electrostatic = -5.2073566Ha Exchange-correlation = 7.2886998Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3719467Ha ===================== Total DFT-D energy = -18978.9499557Ha Total Energy Binding E Time Iter Ef -18978.949956Ha -20.7675457Ha 33.0m 15 Df binding energy extrapolated to T=0K -20.7675457 Ha -565.11391 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 35 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.742399 11.181322 9.426244 2 S 7.591627 12.152997 11.369505 3 Au 8.470079 10.125115 4.493927 4 S 6.910258 9.947009 2.633376 5 Au 9.521106 12.797020 7.013209 6 Au 11.467308 14.104904 8.672339 7 Au 7.274892 13.363325 5.288587 8 Au 7.818802 8.234739 6.981578 9 Au 5.700135 9.262503 8.679527 10 Au 8.381487 5.944962 5.325208 11 Au 12.409334 11.940801 7.113865 12 Au 14.535456 10.685333 8.224875 13 Au 11.592890 14.238525 5.847988 14 Au 14.394374 10.624721 5.425742 15 Au 7.093511 11.060907 6.953814 16 S 4.755073 8.263772 10.666260 17 S 15.484374 10.078697 3.347320 18 Au 12.650032 9.035724 7.063660 19 Au 11.459166 10.482187 9.534270 20 S 12.977899 10.928189 11.402348 21 Au 10.820993 11.654324 4.643943 22 S 11.603251 12.781463 2.592345 23 Au 12.756873 6.673334 8.685310 24 S 11.153321 16.524044 5.180030 25 S 11.100649 15.330709 10.702620 26 Au 10.487005 7.047408 6.936390 27 S 14.087583 6.377066 10.680372 28 Au 12.923994 6.545004 5.875266 29 S 15.106573 5.799223 5.142541 30 S 16.691449 9.788922 8.875284 31 Au 8.390578 5.763404 8.124503 32 S 6.522173 4.379123 8.799493 33 S 7.330189 5.257208 3.257345 34 S 7.283425 14.729038 3.296827 35 Au 9.532389 8.422880 9.401161 36 S 9.325801 6.903337 11.313279 37 Au 10.915320 8.781300 4.542063 38 S 11.664655 7.346126 2.703133 39 Au 7.127474 13.525151 8.129121 40 Au 5.490549 9.167895 5.848983 41 S 3.772298 7.676879 5.040273 42 S 6.856679 15.816598 8.847821 43 Au 5.577406 6.275360 9.769455 44 Au 5.502254 6.457111 4.069374 45 Au 8.960043 15.650492 9.833245 46 Au 9.207518 15.696229 4.187822 47 Au 15.468324 8.020352 9.795485 48 Au 15.339395 7.886874 4.139844 49 Au 11.095009 5.341004 3.791358 50 S 10.456139 3.262166 4.750338 51 Au 11.089011 3.425801 6.991850 52 Au 10.487652 5.191720 10.217825 53 S 11.749198 3.430871 9.228135 54 Au 13.556940 13.289017 3.742841 55 S 15.626324 13.751496 4.821339 56 Au 15.127546 14.179546 7.068205 57 Au 13.946152 12.774854 10.330739 58 S 14.799743 14.734242 9.315777 59 Au 5.395071 11.373900 3.706525 60 S 3.955997 12.959861 4.698127 61 Au 3.785659 12.327667 6.943957 62 Au 5.551405 12.001187 10.244437 63 S 3.448575 11.747059 9.189029 64 Au 9.997292 10.045813 7.010516 65 C 2.812599 8.475110 3.692685 66 C 6.975358 3.469004 3.535244 67 C 2.938593 8.304001 10.362657 68 C 6.960891 3.268464 10.197044 69 C 2.236768 12.982253 9.828596 70 C 2.248290 12.805615 4.018202 71 C 7.697786 10.838176 1.223581 72 C 7.678260 10.886670 12.710673 73 C 5.651574 15.944115 10.229976 74 C 12.033783 16.897801 10.461694 75 C 12.245093 17.020770 3.787323 76 C 5.896855 15.915130 3.555806 77 C 11.893449 11.468910 1.333100 78 C 16.383452 15.309881 4.181884 79 C 16.462499 15.161404 9.989500 80 C 11.914811 11.522893 12.792814 81 C 17.335457 10.753644 10.302021 82 C 14.870910 4.725237 10.442620 83 C 14.948607 4.542894 3.809874 84 C 17.215720 10.645873 3.635690 85 C 10.495991 7.565974 1.286390 86 C 11.432481 1.882124 4.004278 87 C 11.219408 1.807729 9.937446 88 C 10.358101 7.592768 12.683925 89 H 2.437122 7.691268 3.026570 90 H 3.438009 9.189697 3.150747 91 H 1.976500 8.996752 4.171048 92 H 6.283761 3.345167 4.372081 93 H 7.933479 2.998924 3.778627 94 H 6.562994 3.057647 2.608340 95 H 2.429471 7.960972 11.268387 96 H 2.681918 7.688137 9.498833 97 H 2.681660 9.346431 10.155799 98 H 7.765569 2.610819 9.855773 99 H 6.075093 2.670273 10.436385 100 H 7.288393 3.847120 11.064446 101 H 2.275168 12.966280 10.925108 102 H 1.268814 12.618096 9.467624 103 H 2.403090 14.007409 9.470167 104 H 1.712461 11.911214 4.358958 105 H 2.332542 12.795661 2.925024 106 H 1.719387 13.700805 4.363064 107 H 7.138477 10.583739 0.320227 108 H 8.720892 10.461201 1.147707 109 H 7.719905 11.919684 1.370696 110 H 8.652437 11.039471 13.186008 111 H 7.585768 9.866494 12.331749 112 H 6.878721 11.085749 13.430010 113 H 5.985056 15.364341 11.094474 114 H 4.691316 15.562923 9.869060 115 H 5.555925 17.004761 10.481688 116 H 11.629600 17.455764 9.614866 117 H 13.069763 16.617856 10.249393 118 H 11.974044 17.473689 11.389717 119 H 11.986119 18.050909 3.521408 120 H 12.113749 16.350825 2.933636 121 H 13.280531 16.980326 4.139224 122 H 5.007738 15.313944 3.770159 123 H 5.754995 16.488437 2.634122 124 H 6.110113 16.570359 4.403109 125 H 12.860096 11.615622 0.845915 126 H 11.089093 11.583486 0.600581 127 H 11.876183 10.465735 1.757449 128 H 16.356759 15.295309 3.083999 129 H 17.411080 15.240981 4.548402 130 H 15.912773 16.230745 4.553502 131 H 16.658628 16.184478 9.650368 132 H 17.273177 14.505991 9.647842 133 H 16.389320 15.121581 11.082535 134 H 11.081057 10.817364 12.869683 135 H 11.522895 12.530490 12.630438 136 H 12.518346 11.495681 13.704645 137 H 17.479516 11.780920 9.957199 138 H 18.292854 10.313987 10.591854 139 H 16.626511 10.731141 11.131270 140 H 14.997496 4.523756 9.377456 141 H 14.172382 4.000774 10.871199 142 H 15.832628 4.706596 10.965221 143 H 14.890584 3.565818 4.300851 144 H 15.846734 4.596067 3.185907 145 H 14.046400 4.719557 3.219595 146 H 17.144851 11.711639 3.870805 147 H 17.795282 10.489651 2.721105 148 H 17.654676 10.113350 4.481444 149 H 10.986137 7.150929 0.400609 150 H 10.328239 8.638835 1.149473 151 H 9.537634 7.069157 1.458085 152 H 10.872253 1.589117 3.109808 153 H 11.463688 1.057285 4.726445 154 H 12.461868 2.156919 3.739412 155 H 11.856198 1.654657 10.815596 156 H 11.408892 1.040807 9.177610 157 H 10.161024 1.770654 10.227095 158 H 11.298087 8.028738 12.334973 159 H 10.566873 6.782590 13.389170 160 H 9.736647 8.353780 13.168981 ---------------------------------------------------------------------- Energy is -20.767545686 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.984 4.544 Dihedral: 7 39 9 40 -7.274 -5.496 Dihedral: 40 9 31 10 6.665 5.258 Dihedral: 10 31 23 28 -6.954 -5.341 Dihedral: 28 23 12 14 6.322 4.829 Dihedral: 14 12 6 13 -6.701 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 35 -18978.9499557 -0.0043861 0.008737 0.093806 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.578424Ha -20.3960138Ha 1.42E-02 33.1m 1 Ef -18978.574270Ha -20.3918595Ha 1.11E-02 33.2m 2 Ef -18978.581562Ha -20.3991518Ha 2.45E-03 33.2m 3 Ef -18978.580966Ha -20.3985561Ha 1.16E-03 33.3m 4 Ef -18978.580848Ha -20.3984383Ha 6.65E-04 33.3m 5 Ef -18978.580825Ha -20.3984150Ha 3.37E-04 33.4m 6 Ef -18978.580846Ha -20.3984356Ha 8.77E-05 33.4m 7 Ef -18978.580861Ha -20.3984513Ha 4.09E-05 33.4m 8 Ef -18978.580867Ha -20.3984569Ha 1.98E-05 33.5m 9 Ef -18978.580869Ha -20.3984585Ha 1.06E-05 33.5m 10 Ef -18978.580869Ha -20.3984593Ha 6.02E-06 33.6m 11 Ef -18978.580870Ha -20.3984598Ha 2.68E-06 33.6m 12 Ef -18978.580870Ha -20.3984600Ha 1.47E-06 33.7m 13 Ef -18978.580870Ha -20.3984602Ha 8.95E-07 33.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16827Ha -4.579eV Energy of Lowest Unoccupied Molecular Orbital: -0.11376Ha -3.095eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.580399 21.182584 17.801595 -0.000547 0.000748 0.000465 df S 14.343959 22.988108 21.477882 -0.007543 0.000177 -0.000334 df Au 16.001411 19.039888 8.515051 0.001876 0.001856 -0.003105 df S 13.046171 18.784275 4.983272 -0.002246 0.003608 -0.000618 df Au 17.995164 24.205170 13.264954 -0.001020 -0.001485 0.000569 df Au 21.673060 26.659108 16.372948 0.002255 0.007579 0.001149 df Au 13.741265 25.242206 10.003832 -0.005768 0.005516 -0.002505 df Au 14.766181 15.561168 13.188347 0.000777 -0.000689 0.001730 df Au 10.766205 17.505263 16.383912 -0.008129 -0.000472 0.002213 df Au 15.844689 11.247275 10.075861 -0.003214 -0.007992 0.001161 df Au 23.443044 22.559271 13.422529 0.002341 0.001595 0.001544 df Au 27.458058 20.187098 15.554748 -0.008498 -0.002954 -0.000405 df Au 21.919280 26.906606 11.046253 -0.005057 -0.006649 -0.001065 df Au 27.196718 20.087550 10.268075 0.009424 0.000635 -0.000672 df Au 13.407806 20.905481 13.148286 -0.003030 0.000601 -0.000743 df S 8.992391 15.629686 20.158488 0.000395 -0.001022 0.000322 df S 29.251151 19.048962 6.330241 -0.000710 -0.001652 -0.000271 df Au 23.914655 17.077250 13.356185 0.001476 0.001258 0.000776 df Au 21.689975 19.730438 17.989955 -0.001863 0.000278 0.001943 df S 24.534577 20.646058 21.533411 0.001833 0.004421 0.000335 df Au 20.391580 22.031834 8.771639 0.001471 0.003913 -0.000670 df S 21.917654 24.176702 4.928205 0.009254 0.004867 0.004258 df Au 24.106922 12.609848 16.392242 0.005836 -0.006458 0.000533 df S 21.088151 31.228537 9.787624 0.000711 -0.001423 -0.000426 df S 20.982674 28.964986 20.235413 -0.001036 0.000685 0.000197 df Au 19.815757 13.322288 13.120058 0.000090 -0.002264 -0.000907 df S 26.601964 12.045847 20.186299 0.003755 0.001522 -0.000143 df Au 24.421228 12.375356 11.094684 -0.004133 0.006985 -0.000111 df S 28.544829 10.945281 9.720081 -0.000993 0.001220 -0.001754 df S 31.550988 18.496110 16.776507 0.000213 -0.000131 0.000530 df Au 15.857413 10.900826 15.360499 0.001377 0.007099 -0.000597 df S 12.335299 8.266794 16.627173 0.001013 0.001595 0.000775 df S 13.854542 9.942638 6.151513 -0.002043 0.000634 -0.002099 df S 13.759567 27.821700 6.221075 0.001402 0.001141 -0.000686 df Au 17.947911 15.943475 17.757685 0.000112 -0.000697 -0.000107 df S 17.606077 13.037767 21.368322 0.003876 -0.005936 -0.000575 df Au 20.679674 16.620934 8.601963 -0.001501 0.001367 -0.002766 df S 22.054378 13.876604 5.124040 -0.000605 -0.003755 0.000095 df Au 13.460662 25.547688 15.375007 0.008100 -0.005524 0.000153 df Au 10.375254 17.332679 11.047730 0.008132 -0.001171 -0.000499 df S 7.112115 14.516498 9.528040 0.001091 0.000271 -0.002102 df S 12.946781 29.891371 16.720098 0.000806 -0.000459 0.001007 df Au 10.551213 11.857674 18.462149 -0.001438 -0.001198 0.000923 df Au 10.388150 12.214609 7.688126 -0.000873 -0.000949 -0.000822 df Au 16.925403 29.568536 18.586433 -0.000152 0.001292 0.000634 df Au 17.404125 29.654499 7.913900 -0.001105 0.001216 -0.001466 df Au 29.221122 15.150259 18.510458 -0.000368 -0.002430 0.002006 df Au 28.976033 14.894078 7.821860 0.001686 -0.000738 -0.001172 df Au 20.961886 10.086372 7.184252 0.000552 0.000830 0.000619 df S 19.770110 6.160563 8.961798 -0.000458 -0.001366 -0.002481 df Au 20.951422 6.520191 13.214836 0.000501 -0.000478 0.000825 df Au 19.824243 9.818970 19.299068 -0.003310 0.002158 0.000596 df S 22.192225 6.476226 17.455248 0.001532 -0.002634 0.000379 df Au 25.619320 25.109623 7.085870 -0.007430 -0.000569 -0.003275 df S 29.534190 25.994927 9.101373 0.005873 -0.000889 0.000268 df Au 28.562293 26.772708 13.355728 0.000017 0.000845 0.000417 df Au 26.353986 24.143349 19.495790 0.000291 -0.000631 -0.000178 df S 27.979935 27.835120 17.614624 0.000268 0.000688 0.002217 df Au 10.193463 21.502062 7.031078 -0.000680 -0.000030 0.000688 df S 7.463434 24.483366 8.870088 0.000288 -0.000110 -0.003008 df Au 7.187299 23.278647 13.123454 -0.000150 0.000534 -0.000567 df Au 10.490312 22.675576 19.343553 0.002189 0.001320 0.000483 df S 6.515491 22.212328 17.377528 -0.001744 -0.001411 0.002864 df Au 18.898905 18.991188 13.256304 -0.000120 -0.000283 0.000756 df C 5.321259 16.018578 6.976835 -0.000979 0.000158 -0.000758 df C 13.178166 6.562922 6.677645 -0.001418 -0.003293 -0.000725 df C 5.558069 15.685182 19.583404 -0.003146 -0.001089 0.000766 df C 13.163140 6.181376 19.270164 -0.001103 -0.001024 0.001196 df C 4.233608 24.538013 18.569486 -0.001487 -0.000426 -0.000088 df C 4.250479 24.188864 7.593644 -0.001552 0.001239 -0.000119 df C 14.539061 20.486550 2.332510 -0.000059 0.000418 -0.004256 df C 14.502907 20.575233 23.994944 0.001808 -0.002044 0.003285 df C 10.680330 30.120415 19.332615 -0.000485 0.001019 0.001238 df C 22.731862 31.933372 19.772027 0.000495 0.002546 0.000864 df C 23.142084 32.156466 7.154987 0.000082 0.001153 -0.001148 df C 11.150786 30.077117 6.719207 -0.001689 0.002814 -0.000815 df C 22.477407 21.669383 2.533033 -0.003720 -0.002164 -0.002029 df C 30.950328 28.936330 7.905890 0.001801 0.002054 -0.000919 df C 31.110603 28.639068 18.875269 0.000675 0.001547 -0.000163 df C 22.522011 21.780862 24.151861 0.000272 0.000339 0.003942 df C 32.755720 20.322913 19.468139 0.001790 0.000642 0.002047 df C 28.103730 8.944919 19.734500 0.000932 -0.002727 0.000149 df C 28.240769 8.591219 7.199739 0.000246 -0.000980 -0.000937 df C 32.528748 20.110442 6.868431 0.003660 0.000187 -0.000884 df C 19.830165 14.288293 2.459315 -0.000300 -0.000246 -0.004187 df C 21.613241 3.566272 7.563791 -0.000804 -0.001940 -0.001054 df C 21.193299 3.422932 18.780619 0.001193 -0.001720 0.001295 df C 19.579096 14.341205 23.941871 0.001062 0.002626 0.003639 df H 4.607193 14.537143 5.723239 0.000583 0.000246 0.001736 df H 6.506416 17.361403 5.949458 -0.000571 -0.001165 0.002656 df H 3.738193 17.012547 7.864039 0.001377 -0.001411 -0.000671 df H 11.873983 6.333099 8.262848 0.001228 0.001476 -0.000125 df H 14.986738 5.662157 7.125242 -0.000915 0.001485 0.000266 df H 12.389384 5.770289 4.933789 0.001756 -0.000513 0.000552 df H 4.581373 15.030539 21.287626 -0.000681 0.002389 -0.000940 df H 5.076620 14.523554 17.946654 0.001513 0.001188 0.000621 df H 5.069162 17.657216 19.206116 0.002013 -0.002216 0.000202 df H 14.677221 4.934215 18.621530 -0.002245 0.001135 0.000248 df H 11.492171 5.050121 19.735849 0.001246 -0.000353 -0.001120 df H 13.787268 7.276727 20.905377 -0.001308 0.000133 -0.001432 df H 4.315645 24.492655 20.636590 0.001544 0.000764 -0.001139 df H 2.396173 23.863997 17.892815 0.002215 -0.002214 -0.001388 df H 4.573344 26.469690 17.904342 -0.002106 0.001257 0.001126 df H 3.260508 22.487741 8.229789 -0.001894 0.001480 -0.000670 df H 4.418929 24.179364 5.531334 0.001524 -0.001101 0.001344 df H 3.241144 25.876301 8.241562 0.002118 -0.000298 0.001200 df H 13.485430 20.016505 0.617340 0.002345 -0.000265 0.001260 df H 16.470651 19.775845 2.165750 -0.002028 0.000933 -0.000055 df H 14.581876 22.527056 2.629600 0.000399 -0.002930 -0.001772 df H 16.337670 20.830791 24.923899 -0.000651 0.000277 0.000887 df H 14.312549 18.651091 23.271193 0.000287 0.001328 0.002707 df H 12.991869 20.966113 25.350480 0.001837 -0.000391 -0.001285 df H 11.311785 29.019764 20.961878 0.000803 0.001071 -0.001197 df H 8.865515 29.406272 18.646165 0.001833 0.001323 0.000075 df H 10.497096 32.122658 19.821147 -0.000292 -0.001432 -0.001641 df H 21.966363 32.979611 18.166553 0.000331 -0.002129 0.000530 df H 24.691148 31.401902 19.384070 -0.002786 -0.000482 -0.000205 df H 22.624844 33.040922 21.516045 0.001893 -0.001131 -0.000902 df H 22.655477 34.102274 6.642173 0.000722 -0.000835 0.001672 df H 22.894607 30.883700 5.547725 -0.001079 0.000310 0.001411 df H 25.095381 32.084147 7.827832 -0.002137 0.000683 -0.000181 df H 9.467669 28.940814 7.110854 0.002295 0.000082 -0.000043 df H 10.879480 31.172591 4.982682 -0.001709 -0.001178 0.000802 df H 11.556282 31.310905 8.324972 0.000639 -0.001373 -0.000383 df H 24.317122 21.993667 1.639360 0.000214 -0.001116 0.001070 df H 20.960941 21.874951 1.126455 -0.000848 0.000060 -0.001658 df H 22.471703 19.760137 3.332974 0.000872 -0.001699 -0.003705 df H 30.894197 28.888622 5.834813 -0.001292 0.000748 -0.000283 df H 32.894133 28.810455 8.599107 -0.002853 -0.005360 0.002201 df H 30.036328 30.665176 8.595470 0.000913 0.002569 -0.000837 df H 31.488318 30.571447 18.235955 -0.001610 -0.000992 -0.001033 df H 32.628216 27.385280 18.240458 0.001704 0.002163 0.001204 df H 30.960177 28.566439 20.936798 -0.001002 -0.001516 -0.001612 df H 20.946846 20.451195 24.323924 0.000700 0.001353 -0.000082 df H 21.780829 23.679796 23.826862 0.000386 -0.002218 0.002495 df H 23.655889 21.739058 25.881734 -0.001898 -0.000537 -0.000771 df H 33.035661 22.264877 18.817576 -0.000075 -0.002200 0.000075 df H 34.566824 19.502268 20.033852 -0.001513 0.001254 -0.001818 df H 31.406513 20.281996 21.026990 0.000420 -0.001499 -0.002377 df H 28.356844 8.571149 17.724000 -0.002211 0.001545 0.001957 df H 26.807004 7.548565 20.535194 0.000499 0.001407 -0.000575 df H 29.915858 8.908913 20.729364 -0.001516 -0.000668 -0.000963 df H 28.128370 6.738389 8.112768 0.000569 0.001942 -0.001160 df H 29.940896 8.684968 6.026504 -0.000711 0.000495 0.001875 df H 26.542907 8.927479 6.075837 0.001398 -0.000402 0.002674 df H 32.406410 22.128387 7.299840 -0.001458 -0.002352 0.000031 df H 33.637216 19.812760 5.145819 0.000146 0.002221 0.001476 df H 33.353889 19.102935 8.468431 -0.002044 0.000672 -0.000843 df H 20.749013 13.501694 0.779980 -0.000210 0.001648 0.000748 df H 19.517178 16.313635 2.183624 -0.000449 -0.001455 -0.000629 df H 18.018276 13.357070 2.794713 0.001518 0.001010 -0.001786 df H 20.566919 3.019151 5.863968 -0.001772 0.002163 0.001476 df H 21.653637 2.013060 8.931548 0.001623 0.001131 0.000895 df H 23.552495 4.102019 7.082095 -0.000023 -0.002411 -0.000330 df H 22.381713 3.130828 20.449404 0.000380 0.002746 -0.001217 df H 21.564821 1.979728 17.345826 -0.001455 0.001664 -0.001318 df H 19.195307 3.369456 19.311354 0.000790 -0.002170 0.000525 df H 21.359112 15.151388 23.272842 -0.000908 0.000062 0.002620 df H 19.955857 12.801970 25.271359 -0.000769 0.001140 -0.001084 df H 18.428469 15.788695 24.879425 0.000061 -0.000637 0.000972 df binding energy -20.7712552Ha -565.21485eV -13034.420kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.7250456Ha Electrostatic = -5.2732266Ha Exchange-correlation = 7.2938895Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3727949Ha ===================== Total DFT-D energy = -18978.9536653Ha Total Energy Binding E Time Iter Ef -18978.953665Ha -20.7712552Ha 33.9m 15 Df binding energy extrapolated to T=0K -20.7712552 Ha -565.21485 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 36 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.773969 11.209341 9.420198 2 S 7.590496 12.164783 11.365606 3 Au 8.467582 10.075475 4.505971 4 S 6.903737 9.940210 2.637034 5 Au 9.522631 12.808824 7.019511 6 Au 11.468889 14.107392 8.664191 7 Au 7.271564 13.357600 5.293800 8 Au 7.813926 8.234616 6.978973 9 Au 5.697230 9.263386 8.669993 10 Au 8.384649 5.951802 5.331916 11 Au 12.405525 11.937852 7.102896 12 Au 14.530178 10.682552 8.231218 13 Au 11.599184 14.238362 5.845425 14 Au 14.391883 10.629874 5.433631 15 Au 7.095105 11.062704 6.957773 16 S 4.758568 8.270873 10.667412 17 S 15.479042 10.080276 3.349819 18 Au 12.655090 9.036891 7.067789 19 Au 11.477841 10.440898 9.519874 20 S 12.983139 10.925423 11.394990 21 Au 10.790760 11.658744 4.641752 22 S 11.598323 12.793759 2.607894 23 Au 12.756834 6.672844 8.674401 24 S 11.159369 16.525430 5.179387 25 S 11.103553 15.327611 10.708119 26 Au 10.486047 7.049851 6.942836 27 S 14.077153 6.374388 10.682129 28 Au 12.923157 6.548756 5.871054 29 S 15.105273 5.791993 5.143646 30 S 16.696064 9.787720 8.877745 31 Au 8.391381 5.768469 8.128426 32 S 6.527559 4.374599 8.798721 33 S 7.331508 5.261417 3.255240 34 S 7.281249 14.722610 3.292051 35 Au 9.497625 8.436924 9.396962 36 S 9.316735 6.899289 11.307629 37 Au 10.943212 8.795419 4.551963 38 S 11.670674 7.343183 2.711525 39 Au 7.123075 13.519255 8.136103 40 Au 5.490348 9.172059 5.846207 41 S 3.763569 7.681800 5.042022 42 S 6.851141 15.817833 8.847895 43 Au 5.583461 6.274811 9.769749 44 Au 5.497173 6.463693 4.068381 45 Au 8.956538 15.646996 9.835517 46 Au 9.209866 15.692485 4.187856 47 Au 15.463152 8.017172 9.795313 48 Au 15.333456 7.881607 4.139150 49 Au 11.092553 5.337478 3.801743 50 S 10.461892 3.260030 4.742379 51 Au 11.087015 3.450337 6.992990 52 Au 10.490537 5.195975 10.212627 53 S 11.743620 3.427071 9.236919 54 Au 13.557160 13.287440 3.749681 55 S 15.628820 13.755923 4.816239 56 Au 15.114514 14.167507 7.067547 57 Au 13.945929 12.776110 10.316728 58 S 14.806344 14.729711 9.321257 59 Au 5.394148 11.378401 3.720686 60 S 3.949479 12.956039 4.693848 61 Au 3.803355 12.318529 6.944633 62 Au 5.551234 11.999398 10.236167 63 S 3.447849 11.754258 9.195792 64 Au 10.000870 10.049704 7.014934 65 C 2.815889 8.476667 3.691982 66 C 6.973585 3.472949 3.533657 67 C 2.941203 8.300241 10.363091 68 C 6.965634 3.271043 10.197332 69 C 2.240329 12.984957 9.826549 70 C 2.249257 12.800195 4.018383 71 C 7.693740 10.841015 1.234311 72 C 7.674608 10.887944 12.697577 73 C 5.651787 15.939037 10.230379 74 C 12.029184 16.898413 10.462906 75 C 12.246263 17.016469 3.786256 76 C 5.900742 15.916125 3.555651 77 C 11.894531 11.466944 1.340423 78 C 16.378208 15.312446 4.183617 79 C 16.463022 15.155142 9.988362 80 C 11.918135 11.525936 12.780615 81 C 17.333581 10.754422 10.302096 82 C 14.871853 4.733447 10.443048 83 C 14.944371 4.546277 3.809938 84 C 17.213472 10.641988 3.634617 85 C 10.493671 7.561039 1.301413 86 C 11.437235 1.887190 4.002586 87 C 11.215011 1.811338 9.938275 88 C 10.360812 7.589039 12.669493 89 H 2.438022 7.692725 3.028607 90 H 3.443047 9.187259 3.148317 91 H 1.978166 9.002652 4.161470 92 H 6.283441 3.351332 4.372511 93 H 7.930640 2.996284 3.770515 94 H 6.556180 3.053505 2.610849 95 H 2.424358 7.953819 11.264926 96 H 2.686432 7.685534 9.496960 97 H 2.682485 9.343796 10.163439 98 H 7.766851 2.611074 9.854089 99 H 6.081395 2.672409 10.443762 100 H 7.295908 3.850678 11.062649 101 H 2.283741 12.960955 10.920413 102 H 1.268000 12.628284 9.468470 103 H 2.420109 14.007157 9.474570 104 H 1.725386 11.900000 4.355017 105 H 2.338397 12.795168 2.927056 106 H 1.715140 13.693149 4.361247 107 H 7.136182 10.592278 0.326682 108 H 8.715893 10.464927 1.146066 109 H 7.716396 11.920805 1.391524 110 H 8.645523 11.023180 13.189159 111 H 7.573875 9.869733 12.314585 112 H 6.875001 11.094789 13.414896 113 H 5.985939 15.356598 11.092548 114 H 4.691429 15.561129 9.867126 115 H 5.554824 16.998579 10.488899 116 H 11.624099 17.452058 9.613326 117 H 13.065993 16.617171 10.257608 118 H 11.972552 17.484503 11.385801 119 H 11.988762 18.046146 3.514887 120 H 12.115304 16.342950 2.935730 121 H 13.279904 16.978199 4.142310 122 H 5.010075 15.314819 3.762902 123 H 5.757173 16.495825 2.636722 124 H 6.115321 16.569018 4.405385 125 H 12.868067 11.638547 0.867512 126 H 11.092052 11.575725 0.596094 127 H 11.891513 10.456614 1.763734 128 H 16.348505 15.287200 3.087650 129 H 17.406826 15.245836 4.550452 130 H 15.894540 16.227312 4.548527 131 H 16.662900 16.177713 9.650052 132 H 17.266108 14.491666 9.652435 133 H 16.383420 15.116708 11.079277 134 H 11.084594 10.822306 12.871666 135 H 11.525918 12.530808 12.608632 136 H 12.518157 11.503814 13.696024 137 H 17.481719 11.782066 9.957832 138 H 18.291976 10.320156 10.601458 139 H 16.619611 10.732770 11.127004 140 H 15.005796 4.535657 9.379137 141 H 14.185655 3.994528 10.866757 142 H 15.830791 4.714394 10.969507 143 H 14.884893 3.565802 4.293092 144 H 15.844040 4.595887 3.189089 145 H 14.045901 4.724218 3.215194 146 H 17.148733 11.709838 3.862909 147 H 17.800048 10.484461 2.723050 148 H 17.650118 10.108838 4.481301 149 H 10.979905 7.144789 0.412747 150 H 10.328046 8.632804 1.155524 151 H 9.534861 7.068257 1.478898 152 H 10.883545 1.597666 3.103078 153 H 11.458611 1.065265 4.726372 154 H 12.463444 2.170695 3.747683 155 H 11.843892 1.656763 10.821358 156 H 11.411612 1.047627 9.179016 157 H 10.157719 1.783039 10.219129 158 H 11.302755 8.017769 12.315457 159 H 10.560185 6.774511 13.373027 160 H 9.751926 8.355018 13.165625 ---------------------------------------------------------------------- Energy is -20.771255205 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.917 4.544 Dihedral: 7 39 9 40 -7.267 -5.496 Dihedral: 40 9 31 10 6.655 5.258 Dihedral: 10 31 23 28 -6.898 -5.341 Dihedral: 28 23 12 14 6.297 4.829 Dihedral: 14 12 6 13 -6.594 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 36 -18978.9536653 -0.0037095 0.009254 0.078401 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.580943Ha -20.3985332Ha 1.42E-02 34.0m 1 Ef -18978.575776Ha -20.3933663Ha 1.11E-02 34.1m 2 Ef -18978.583070Ha -20.4006603Ha 2.41E-03 34.1m 3 Ef -18978.582519Ha -20.4001093Ha 1.19E-03 34.2m 4 Ef -18978.582407Ha -20.3999969Ha 7.14E-04 34.2m 5 Ef -18978.582380Ha -20.3999703Ha 3.83E-04 34.3m 6 Ef -18978.582399Ha -20.3999885Ha 8.65E-05 34.3m 7 Ef -18978.582414Ha -20.4000041Ha 4.04E-05 34.4m 8 Ef -18978.582420Ha -20.4000096Ha 1.95E-05 34.4m 9 Ef -18978.582421Ha -20.4000111Ha 1.06E-05 34.5m 10 Ef -18978.582422Ha -20.4000120Ha 6.08E-06 34.5m 11 Ef -18978.582423Ha -20.4000126Ha 2.65E-06 34.6m 12 Ef -18978.582423Ha -20.4000129Ha 1.38E-06 34.6m 13 Ef -18978.582423Ha -20.4000131Ha 8.27E-07 34.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16830Ha -4.580eV Energy of Lowest Unoccupied Molecular Orbital: -0.11359Ha -3.091eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.627760 21.224480 17.789314 0.000182 0.001040 -0.000634 df S 14.350084 23.004174 21.470372 -0.007022 0.000961 0.000700 df Au 15.994279 18.961487 8.540699 0.002018 0.001256 -0.002340 df S 13.039538 18.771414 4.991398 -0.001917 0.002708 -0.001315 df Au 17.998821 24.223996 13.273133 -0.000563 -0.001272 0.001115 df Au 21.676996 26.662752 16.360086 0.002111 0.007033 -0.000114 df Au 13.734031 25.234312 10.014128 -0.005925 0.004808 -0.001857 df Au 14.758181 15.562520 13.182342 0.000309 -0.000603 0.001711 df Au 10.758872 17.507717 16.367760 -0.007907 -0.000192 0.001286 df Au 15.849951 11.255966 10.084327 -0.002877 -0.007516 0.001895 df Au 23.434076 22.552893 13.405627 0.001910 0.001402 0.000857 df Au 27.449850 20.186311 15.565375 -0.009002 -0.002976 -0.000534 df Au 21.931509 26.903509 11.043841 -0.004923 -0.007157 -0.000593 df Au 27.191460 20.096746 10.280819 0.008853 0.000899 0.000326 df Au 13.415874 20.906455 13.155137 -0.003085 0.000674 -0.000572 df S 8.997473 15.643974 20.158683 0.000045 0.000511 0.001172 df S 29.242956 19.055881 6.335494 -0.000445 -0.000552 -0.000791 df Au 23.919534 17.077246 13.360844 0.001462 0.001708 0.001136 df Au 21.721051 19.668162 17.962339 -0.001607 -0.000709 0.001088 df S 24.538764 20.637883 21.519853 0.001428 0.003960 0.000695 df Au 20.345359 22.034039 8.772641 0.001160 0.003653 -0.000333 df S 21.900125 24.188692 4.946421 0.007215 0.006819 0.004681 df Au 24.106209 12.606238 16.375236 0.005415 -0.006233 -0.000490 df S 21.098224 31.230253 9.788624 0.002149 -0.000559 -0.000614 df S 20.990205 28.957877 20.242085 0.000389 0.000463 0.001353 df Au 19.814441 13.331076 13.130560 -0.000042 -0.002324 -0.000504 df S 26.579970 12.040970 20.187740 0.002771 0.000122 0.000709 df Au 24.415693 12.382044 11.087105 -0.004286 0.007232 0.000166 df S 28.542207 10.933330 9.725728 -0.000753 -0.000361 -0.001736 df S 31.556307 18.496662 16.778225 0.001194 0.000550 0.000932 df Au 15.861971 10.911211 15.367024 0.001800 0.007632 -0.000856 df S 12.344473 8.258058 16.623659 0.001561 -0.000002 0.000762 df S 13.861808 9.947773 6.152173 -0.000987 -0.000039 -0.002672 df S 13.753203 27.808593 6.216181 -0.000033 0.000408 -0.001985 df Au 17.896255 15.964159 17.748952 -0.000427 -0.000108 -0.000954 df S 17.589920 13.038766 21.358355 0.002992 -0.005597 0.000365 df Au 20.722640 16.638640 8.623665 -0.001108 0.002004 -0.002292 df S 22.061453 13.876763 5.138615 -0.000249 -0.003105 -0.000476 df Au 13.453536 25.536265 15.385432 0.008095 -0.006393 0.000154 df Au 10.379107 17.342785 11.042654 0.008914 -0.000874 0.000143 df S 7.098835 14.524756 9.535214 -0.000581 0.000604 -0.002027 df S 12.936287 29.891123 16.717521 -0.000784 0.000155 0.001008 df Au 10.559856 11.857261 18.462610 -0.001413 -0.001749 0.000919 df Au 10.380592 12.223449 7.687476 -0.001549 -0.000613 -0.001133 df Au 16.920436 29.564150 18.590284 -0.000644 0.001565 0.000694 df Au 17.408456 29.649456 7.914444 -0.000686 0.001688 -0.001311 df Au 29.215033 15.149036 18.510451 0.000312 -0.002424 0.001676 df Au 28.967678 14.887168 7.821790 0.001661 -0.001401 -0.001478 df Au 20.954211 10.080386 7.197283 -0.000510 -0.000883 0.001691 df S 19.783368 6.160137 8.956473 0.002081 -0.002337 -0.004011 df Au 20.947951 6.557388 13.215576 0.000262 0.000888 0.000625 df Au 19.833988 9.823046 19.291198 -0.001509 0.001148 -0.000311 df S 22.177763 6.474020 17.465066 -0.000748 -0.004424 0.002152 df Au 25.629655 25.103413 7.099934 -0.004200 -0.000734 -0.001746 df S 29.525911 26.005896 9.095166 0.004663 0.001516 -0.001593 df Au 28.543340 26.753884 13.353875 -0.000715 0.000247 0.000371 df Au 26.349885 24.148221 19.477161 0.000630 0.001293 -0.001490 df S 27.991381 27.823590 17.617291 0.002550 -0.000548 0.003850 df Au 10.195708 21.512062 7.048901 -0.001621 0.001790 0.001913 df S 7.453021 24.473787 8.869910 -0.001840 -0.001746 -0.004267 df Au 7.213046 23.264415 13.125336 0.000898 -0.000019 -0.000353 df Au 10.487139 22.667986 19.332019 0.000219 0.000339 -0.000772 df S 6.519374 22.228611 17.382063 -0.001788 0.001610 0.004252 df Au 18.904380 18.997516 13.261556 0.000405 -0.000293 0.001124 df C 5.327636 16.021459 6.975311 0.000404 -0.000527 0.000203 df C 13.176687 6.571938 6.677462 -0.000737 -0.001264 -0.000135 df C 5.564860 15.681067 19.581913 -0.001177 -0.000943 0.000104 df C 13.172341 6.186414 19.270187 -0.000802 0.000273 0.000214 df C 4.241235 24.543551 18.566746 -0.000739 -0.000012 -0.000584 df C 4.253132 24.178377 7.594380 -0.000705 0.000503 0.000407 df C 14.533163 20.491604 2.353802 -0.000071 0.000577 -0.001947 df C 14.493724 20.578463 23.971182 0.001073 -0.001315 0.001069 df C 10.680833 30.111007 19.332772 0.000539 0.000033 0.000196 df C 22.725035 31.931762 19.771543 -0.000210 0.001162 0.000129 df C 23.144332 32.148090 7.153938 -0.000465 0.000077 -0.000336 df C 11.157951 30.075627 6.721014 -0.000631 0.001631 0.000030 df C 22.485681 21.669956 2.547204 -0.002265 -0.002183 -0.001736 df C 30.939659 28.938202 7.909399 0.000797 0.002030 -0.000443 df C 31.111350 28.627198 18.873415 0.000414 0.000762 -0.000750 df C 22.526118 21.786257 24.128613 0.000162 0.000571 0.001781 df C 32.750254 20.323602 19.467154 0.000173 -0.000178 0.000267 df C 28.105190 8.959171 19.733670 0.000159 -0.000200 -0.000170 df C 28.233466 8.597211 7.199586 0.000117 0.000877 0.000434 df C 32.521878 20.104391 6.869220 0.001512 -0.000117 -0.000190 df C 19.826010 14.281006 2.486817 -0.000696 -0.000449 -0.001976 df C 21.622363 3.575926 7.563151 0.000160 -0.001347 -0.000569 df C 21.184084 3.429793 18.780234 0.000305 -0.001061 0.000571 df C 19.583296 14.332066 23.915727 0.001131 0.001635 0.001649 df H 4.608374 14.538413 5.723734 0.000308 -0.000056 0.001444 df H 6.514084 17.360544 5.940695 -0.000396 -0.000652 0.002120 df H 3.741087 17.021826 7.853285 0.000959 -0.001294 -0.000406 df H 11.870359 6.338169 8.263985 0.000277 0.001108 0.000274 df H 14.984162 5.657716 7.113571 -0.000264 0.000803 0.000006 df H 12.377450 5.769634 4.936989 0.001139 -0.001715 -0.000368 df H 4.579229 15.016473 21.283450 -0.001919 0.001824 0.000141 df H 5.079518 14.517538 17.942782 0.000813 0.000119 -0.000095 df H 5.068075 17.656395 19.216511 0.001939 -0.001219 0.000471 df H 14.682704 4.934219 18.618005 -0.001931 0.000979 -0.000230 df H 11.498894 5.056563 19.745618 0.000326 -0.000860 -0.000726 df H 13.800592 7.280953 20.906586 -0.001311 0.000266 -0.000766 df H 4.328182 24.483038 20.631443 0.001853 0.000162 -0.001881 df H 2.396501 23.878676 17.893624 0.001249 -0.002514 -0.001185 df H 4.601045 26.469513 17.909119 -0.001472 -0.000295 0.001277 df H 3.279947 22.468380 8.224826 -0.000754 0.001779 -0.000624 df H 4.428206 24.179488 5.533023 0.001734 -0.000806 0.001581 df H 3.236239 25.865159 8.239282 0.001932 0.000646 0.001009 df H 13.476803 20.028483 0.630437 0.001600 -0.000997 -0.000586 df H 16.465232 19.779514 2.166195 -0.001357 0.000527 -0.000761 df H 14.576045 22.534013 2.660619 0.000361 -0.001680 -0.001629 df H 16.326684 20.810071 24.921404 0.000386 0.000104 0.002126 df H 14.294137 18.652791 23.243910 0.000402 0.000086 0.002459 df H 12.982923 20.979841 25.328990 0.001328 0.000227 -0.000398 df H 11.311012 29.006886 20.962565 0.000960 0.000941 -0.000514 df H 8.863986 29.400819 18.642456 0.001471 0.001062 -0.000409 df H 10.498898 32.114816 19.831288 -0.000252 -0.000283 -0.001287 df H 21.958147 32.978784 18.163208 -0.000273 -0.001149 0.000021 df H 24.689371 31.401287 19.395663 -0.002077 -0.000975 0.000158 df H 22.617371 33.054376 21.511183 0.002059 0.000031 -0.000003 df H 22.655647 34.094809 6.633146 0.000304 0.000128 0.001359 df H 22.899254 30.871937 5.546997 -0.001223 0.000128 0.000895 df H 25.097034 32.078846 7.833363 -0.001822 0.000534 0.000406 df H 9.468154 28.941642 7.100859 0.001852 -0.000467 -0.000310 df H 10.888376 31.182435 4.985763 -0.002055 -0.000196 -0.000244 df H 11.562314 31.312360 8.329066 0.000747 -0.000220 0.000212 df H 24.330051 22.025916 1.666110 0.001456 -0.000217 0.000663 df H 20.968232 21.868491 1.127322 -0.002996 0.000532 -0.003760 df H 22.493818 19.751404 3.349349 0.000886 -0.004741 -0.002477 df H 30.882653 28.874871 5.840149 -0.001554 0.000055 0.000311 df H 32.888411 28.820426 8.601369 -0.001442 -0.005583 0.002295 df H 30.008094 30.658274 8.589483 0.000577 0.001485 -0.001003 df H 31.493039 30.561214 18.234950 -0.001750 -0.000121 -0.000953 df H 32.617619 27.361018 18.245502 0.000517 0.002107 0.001338 df H 30.950322 28.559721 20.933566 -0.001410 -0.001458 -0.001980 df H 20.952112 20.456191 24.324043 0.000545 0.001029 0.000575 df H 21.784261 23.684787 23.793517 0.000282 -0.001625 0.002315 df H 23.660578 21.751558 25.864718 -0.001247 -0.000969 0.000869 df H 33.036727 22.268435 18.816520 0.000250 -0.001082 -0.000253 df H 34.565039 19.507055 20.047601 0.000165 0.000710 -0.001120 df H 31.396420 20.286960 21.026181 -0.000165 -0.001550 -0.001516 df H 28.373260 8.584146 17.723152 -0.001961 0.001170 0.001365 df H 26.824219 7.541456 20.529250 0.000508 0.000647 -0.000093 df H 29.915678 8.922216 20.736799 -0.000914 -0.001306 -0.000557 df H 28.119130 6.738373 8.105248 0.000771 0.001388 -0.000827 df H 29.937982 8.685101 6.028705 -0.000228 0.000337 0.001536 df H 26.539678 8.933837 6.064350 0.000712 -0.000491 0.001820 df H 32.412808 22.128492 7.288772 -0.001369 -0.001372 -0.000229 df H 33.639619 19.800129 5.147053 0.001476 0.002169 0.000332 df H 33.352234 19.095108 8.469643 -0.001298 -0.000101 -0.000310 df H 20.741930 13.489268 0.801908 0.000640 0.001332 -0.000618 df H 19.518096 16.306674 2.195692 -0.000336 -0.001052 -0.000971 df H 18.011158 13.353507 2.826151 0.000971 0.000728 -0.001854 df H 20.583121 3.034045 5.854909 -0.002156 0.002029 0.000937 df H 21.644107 2.023297 8.931301 0.000750 0.001394 0.001189 df H 23.556734 4.125356 7.094436 -0.001451 -0.001634 -0.000104 df H 22.364212 3.136190 20.456993 0.000748 0.002533 -0.000806 df H 21.570727 1.988726 17.347928 -0.000868 0.001926 -0.001296 df H 19.187275 3.389646 19.299623 0.002169 -0.001020 0.000187 df H 21.368566 15.135663 23.242515 0.000034 0.000800 0.002298 df H 19.947427 12.787843 25.247966 -0.001137 0.000313 -0.000257 df H 18.448937 15.788556 24.867843 -0.000424 0.000085 0.001835 df binding energy -20.7736233Ha -565.27929eV -13035.906kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.6977242Ha Electrostatic = -5.3000751Ha Exchange-correlation = 7.2918639Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3736101Ha ===================== Total DFT-D energy = -18978.9560333Ha Total Energy Binding E Time Iter Ef -18978.956033Ha -20.7736233Ha 34.9m 15 Df binding energy extrapolated to T=0K -20.7736233 Ha -565.27929 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 37 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.799031 11.231511 9.413700 2 S 7.593737 12.173284 11.361631 3 Au 8.463808 10.033987 4.519543 4 S 6.900226 9.933404 2.641334 5 Au 9.524566 12.818787 7.023840 6 Au 11.470972 14.109321 8.657385 7 Au 7.267736 13.353423 5.299249 8 Au 7.809693 8.235331 6.975795 9 Au 5.693350 9.264685 8.661446 10 Au 8.387433 5.956401 5.336396 11 Au 12.400779 11.934477 7.093952 12 Au 14.525835 10.682136 8.236842 13 Au 11.605655 14.236724 5.844149 14 Au 14.389101 10.634740 5.440375 15 Au 7.099375 11.063220 6.961398 16 S 4.761258 8.278435 10.667516 17 S 15.474706 10.083938 3.352599 18 Au 12.657672 9.036890 7.070254 19 Au 11.494285 10.407943 9.505260 20 S 12.985355 10.921097 11.387816 21 Au 10.766301 11.659911 4.642282 22 S 11.589047 12.800104 2.617533 23 Au 12.756457 6.670934 8.665402 24 S 11.164699 16.526338 5.179917 25 S 11.107538 15.323849 10.711650 26 Au 10.485351 7.054501 6.948393 27 S 14.065514 6.371807 10.682892 28 Au 12.920228 6.552295 5.867044 29 S 15.103885 5.785669 5.146633 30 S 16.698879 9.788012 8.878654 31 Au 8.393794 5.773964 8.131879 32 S 6.532414 4.369976 8.796861 33 S 7.335353 5.264135 3.255590 34 S 7.277882 14.715674 3.289462 35 Au 9.470290 8.447869 9.392341 36 S 9.308185 6.899818 11.302355 37 Au 10.965949 8.804789 4.563447 38 S 11.674418 7.343267 2.719238 39 Au 7.119304 13.513210 8.141620 40 Au 5.492387 9.177407 5.843521 41 S 3.756542 7.686170 5.045818 42 S 6.845588 15.817701 8.846531 43 Au 5.588035 6.274592 9.769993 44 Au 5.493173 6.468371 4.068037 45 Au 8.953909 15.644675 9.837555 46 Au 9.212158 15.689816 4.188143 47 Au 15.459930 8.016525 9.795309 48 Au 15.329035 7.877950 4.139113 49 Au 11.088491 5.334311 3.808638 50 S 10.468908 3.259804 4.739562 51 Au 11.085179 3.470020 6.993382 52 Au 10.495694 5.198132 10.208462 53 S 11.735967 3.425904 9.242115 54 Au 13.562629 13.284154 3.757124 55 S 15.624439 13.761727 4.812954 56 Au 15.104485 14.157546 7.066566 57 Au 13.943759 12.778688 10.306870 58 S 14.812401 14.723610 9.322669 59 Au 5.395336 11.383693 3.730118 60 S 3.943969 12.950970 4.693754 61 Au 3.816980 12.310998 6.945629 62 Au 5.549555 11.995382 10.230064 63 S 3.449904 11.762875 9.198192 64 Au 10.003767 10.053052 7.017713 65 C 2.819264 8.478191 3.691176 66 C 6.972803 3.477720 3.533561 67 C 2.944797 8.298064 10.362302 68 C 6.970503 3.273709 10.197344 69 C 2.244365 12.987888 9.825099 70 C 2.250660 12.794646 4.018773 71 C 7.690619 10.843690 1.245578 72 C 7.669749 10.889654 12.685003 73 C 5.652053 15.934059 10.230462 74 C 12.025571 16.897561 10.462650 75 C 12.247453 17.012037 3.785701 76 C 5.904533 15.915336 3.556607 77 C 11.898910 11.467247 1.347922 78 C 16.372563 15.313437 4.185474 79 C 16.463418 15.148861 9.987381 80 C 11.920308 11.528791 12.768312 81 C 17.330688 10.754787 10.301574 82 C 14.872626 4.740989 10.442608 83 C 14.940507 4.549448 3.809857 84 C 17.209837 10.638786 3.635035 85 C 10.491473 7.557183 1.315967 86 C 11.442062 1.892299 4.002247 87 C 11.210134 1.814968 9.938072 88 C 10.363034 7.584203 12.655658 89 H 2.438646 7.693397 3.028870 90 H 3.447105 9.186804 3.143681 91 H 1.979698 9.007562 4.155779 92 H 6.281523 3.354014 4.373113 93 H 7.929277 2.993935 3.764339 94 H 6.549865 3.053159 2.612542 95 H 2.423224 7.946375 11.262717 96 H 2.687965 7.682350 9.494912 97 H 2.681910 9.343362 10.168940 98 H 7.769752 2.611076 9.852224 99 H 6.084953 2.675818 10.448931 100 H 7.302959 3.852914 11.063289 101 H 2.290376 12.955866 10.917689 102 H 1.268174 12.636051 9.468898 103 H 2.434768 14.007063 9.477097 104 H 1.735673 11.889755 4.352390 105 H 2.343306 12.795234 2.927950 106 H 1.712544 13.687253 4.360040 107 H 7.131617 10.598617 0.333613 108 H 8.713025 10.466868 1.146301 109 H 7.713311 11.924486 1.407939 110 H 8.639709 11.012215 13.187839 111 H 7.564132 9.870632 12.300148 112 H 6.870267 11.102054 13.403524 113 H 5.985530 15.349783 11.092912 114 H 4.690620 15.558243 9.865163 115 H 5.555777 16.994429 10.494265 116 H 11.619751 17.451621 9.611556 117 H 13.065052 16.616846 10.263743 118 H 11.968597 17.491622 11.383228 119 H 11.988852 18.042196 3.510110 120 H 12.117764 16.336725 2.935344 121 H 13.280778 16.975394 4.145237 122 H 5.010331 15.315257 3.757613 123 H 5.761880 16.501034 2.638352 124 H 6.118513 16.569787 4.407552 125 H 12.874908 11.655613 0.881667 126 H 11.095911 11.572307 0.596553 127 H 11.903216 10.451993 1.772399 128 H 16.342396 15.279924 3.090474 129 H 17.403797 15.251113 4.551649 130 H 15.879599 16.223660 4.545359 131 H 16.665399 16.172298 9.649520 132 H 17.260501 14.478827 9.655104 133 H 16.378205 15.113153 11.077566 134 H 11.087380 10.824950 12.871729 135 H 11.527734 12.533449 12.590987 136 H 12.520639 11.510429 13.687019 137 H 17.482283 11.783948 9.957274 138 H 18.291031 10.322689 10.608734 139 H 16.614270 10.735397 11.126576 140 H 15.014482 4.542534 9.378688 141 H 14.194765 3.990767 10.863611 142 H 15.830695 4.721434 10.973441 143 H 14.880003 3.565793 4.289112 144 H 15.842498 4.595958 3.190253 145 H 14.044193 4.727583 3.209116 146 H 17.152119 11.709894 3.857052 147 H 17.801320 10.477777 2.723703 148 H 17.649242 10.104696 4.481942 149 H 10.976157 7.138213 0.424352 150 H 10.328532 8.629120 1.161910 151 H 9.531094 7.066372 1.495535 152 H 10.892119 1.605547 3.098284 153 H 11.453568 1.070683 4.726241 154 H 12.465687 2.183044 3.754214 155 H 11.834631 1.659600 10.825375 156 H 11.414737 1.052389 9.180128 157 H 10.153469 1.793723 10.212921 158 H 11.307758 8.009448 12.299410 159 H 10.555724 6.767035 13.360648 160 H 9.762757 8.354944 13.159496 ---------------------------------------------------------------------- Energy is -20.773623297 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.797 4.544 Dihedral: 7 39 9 40 -7.173 -5.496 Dihedral: 40 9 31 10 6.516 5.258 Dihedral: 10 31 23 28 -6.761 -5.341 Dihedral: 28 23 12 14 6.228 4.829 Dihedral: 14 12 6 13 -6.526 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 37 -18978.9560333 -0.0023681 0.007215 0.060467 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.582438Ha -20.4000276Ha 1.42E-02 35.0m 1 Ef -18978.576735Ha -20.3943245Ha 1.11E-02 35.0m 2 Ef -18978.584018Ha -20.4016082Ha 2.39E-03 35.1m 3 Ef -18978.583490Ha -20.4010800Ha 1.21E-03 35.1m 4 Ef -18978.583383Ha -20.4009726Ha 7.60E-04 35.1m 5 Ef -18978.583353Ha -20.4009434Ha 4.42E-04 35.2m 6 Ef -18978.583368Ha -20.4009582Ha 8.67E-05 35.2m 7 Ef -18978.583385Ha -20.4009745Ha 3.99E-05 35.3m 8 Ef -18978.583390Ha -20.4009799Ha 1.91E-05 35.3m 9 Ef -18978.583391Ha -20.4009814Ha 1.05E-05 35.4m 10 Ef -18978.583392Ha -20.4009822Ha 6.17E-06 35.4m 11 Ef -18978.583393Ha -20.4009829Ha 2.58E-06 35.5m 12 Ef -18978.583393Ha -20.4009832Ha 1.29E-06 35.5m 13 Ef -18978.583393Ha -20.4009834Ha 7.66E-07 35.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16832Ha -4.580eV Energy of Lowest Unoccupied Molecular Orbital: -0.11339Ha -3.085eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.662766 21.252247 17.779676 0.000542 0.001314 -0.001284 df S 14.362803 23.012717 21.461550 -0.005635 0.001254 0.001637 df Au 15.987235 18.901020 8.565676 0.001958 0.000696 -0.001676 df S 13.039203 18.760247 5.001611 -0.001592 0.001972 -0.001501 df Au 18.002435 24.239944 13.277826 -0.000107 -0.001161 0.001481 df Au 21.682486 26.665164 16.349871 0.002000 0.006756 -0.000825 df Au 13.726557 25.229018 10.025216 -0.006072 0.004367 -0.001497 df Au 14.751748 15.564526 13.175371 -0.000106 -0.000197 0.001481 df Au 10.750232 17.510462 16.352722 -0.007894 -0.000023 0.000757 df Au 15.855784 11.261748 10.089386 -0.002808 -0.007266 0.001826 df Au 23.423556 22.545569 13.390932 0.001405 0.001256 0.000234 df Au 27.443129 20.190322 15.577500 -0.008863 -0.002846 -0.000169 df Au 21.945049 26.899615 11.040076 -0.004703 -0.007470 -0.000264 df Au 27.185536 20.105649 10.291037 0.008465 0.001130 0.000830 df Au 13.427257 20.905672 13.161268 -0.002997 0.000580 -0.000486 df S 9.001711 15.655174 20.154304 -0.000263 0.001320 0.001625 df S 29.236658 19.062989 6.343254 0.000016 0.000252 -0.001054 df Au 23.921390 17.074653 13.362482 0.000986 0.001706 0.001218 df Au 21.745539 19.623352 17.937385 -0.001227 -0.001394 0.000499 df S 24.537007 20.627764 21.506011 0.000921 0.003305 0.000797 df Au 20.310554 22.028677 8.773438 0.000840 0.003230 0.000035 df S 21.880069 24.187931 4.953665 0.004402 0.006493 0.002910 df Au 24.105222 12.600847 16.361889 0.005167 -0.006170 -0.001001 df S 21.103512 31.229652 9.790368 0.002615 0.000016 -0.000472 df S 20.995779 28.951317 20.242922 0.001150 0.000252 0.001986 df Au 19.813798 13.341744 13.139564 0.000130 -0.002131 -0.000259 df S 26.559743 12.038682 20.185576 0.001471 -0.000623 0.001396 df Au 24.407583 12.386245 11.077660 -0.004563 0.007458 0.000275 df S 28.539945 10.926618 9.732478 -0.000342 -0.001074 -0.001126 df S 31.556234 18.497958 16.778035 0.001545 0.000640 0.000973 df Au 15.868556 10.920023 15.376125 0.002164 0.007866 -0.000740 df S 12.351258 8.253072 16.619777 0.001638 -0.001055 0.000480 df S 13.870047 9.951715 6.158861 -0.000167 -0.000564 -0.002649 df S 13.748104 27.797184 6.218002 -0.001070 0.000034 -0.002728 df Au 17.860830 15.980000 17.742713 -0.000818 0.000201 -0.001356 df S 17.576390 13.046455 21.348287 0.002039 -0.004293 0.001292 df Au 20.753541 16.647731 8.645384 -0.000676 0.002360 -0.001781 df S 22.063673 13.881375 5.152623 -0.000253 -0.002328 -0.000865 df Au 13.445874 25.525686 15.396502 0.007891 -0.006819 0.000324 df Au 10.384071 17.355165 11.034560 0.009521 -0.000580 0.000532 df S 7.091993 14.530464 9.543588 -0.001449 0.000366 -0.001281 df S 12.929691 29.888046 16.714036 -0.001614 0.000511 0.000607 df Au 10.567756 11.859823 18.461121 -0.001416 -0.001866 0.001020 df Au 10.377872 12.229976 7.689410 -0.001891 -0.000441 -0.001435 df Au 16.918155 29.559050 18.591747 -0.000788 0.001696 0.000836 df Au 17.411994 29.643250 7.917066 -0.000269 0.002000 -0.001157 df Au 29.209652 15.151647 18.508205 0.001173 -0.001966 0.001221 df Au 28.959755 14.885056 7.824718 0.001613 -0.001704 -0.001747 df Au 20.946626 10.077635 7.202128 -0.001316 -0.002009 0.002131 df S 19.792318 6.164247 8.958690 0.003543 -0.002317 -0.003887 df Au 20.944509 6.586332 13.215162 0.000000 0.001734 0.000154 df Au 19.844835 9.825166 19.287679 0.000526 -0.000277 -0.001134 df S 22.166107 6.478893 17.468405 -0.002398 -0.004293 0.002836 df Au 25.643266 25.096558 7.111334 0.000419 -0.000607 0.000276 df S 29.510999 26.013255 9.093375 0.002057 0.002811 -0.002708 df Au 28.529647 26.738800 13.352273 -0.001080 -0.000170 0.000290 df Au 26.342759 24.151058 19.467333 0.000700 0.002549 -0.002057 df S 27.996922 27.813018 17.613710 0.003549 -0.001526 0.003932 df Au 10.202361 21.519325 7.057245 -0.001827 0.002734 0.002259 df S 7.448295 24.466793 8.875750 -0.002916 -0.002610 -0.003954 df Au 7.232142 23.253174 13.126996 0.001508 -0.000484 -0.000053 df Au 10.484690 22.659002 19.326541 -0.001720 -0.000615 -0.001574 df S 6.526755 22.240497 17.379259 -0.000990 0.003486 0.004071 df Au 18.908083 19.002650 13.263962 0.000822 -0.000322 0.001180 df C 5.332491 16.024942 6.974190 0.001358 -0.000972 0.000917 df C 13.177093 6.580208 6.678690 0.000032 0.000760 0.000196 df C 5.571628 15.679967 19.579540 0.000905 -0.000638 -0.000277 df C 13.180945 6.190238 19.269721 -0.000580 0.001242 -0.000647 df C 4.248272 24.548802 18.565210 -0.000199 0.000468 -0.000840 df C 4.255552 24.168919 7.594973 -0.000035 -0.000145 0.000681 df C 14.529447 20.495321 2.373559 -0.000315 0.000340 0.000289 df C 14.485329 20.581868 23.950591 0.000254 -0.000111 -0.000869 df C 10.680522 30.103141 19.332478 0.001315 -0.000631 -0.000693 df C 22.720827 31.928743 19.770068 -0.000865 -0.000421 -0.000353 df C 23.146902 32.140930 7.153769 -0.000869 -0.000721 0.000420 df C 11.163730 30.071809 6.723363 0.000533 0.000217 0.000541 df C 22.495181 21.673517 2.561992 -0.000566 -0.001581 -0.001080 df C 30.929920 28.937754 7.912814 -0.000084 0.001681 0.000050 df C 31.112033 28.616483 18.872366 0.000286 0.000052 -0.000979 df C 22.528155 21.790089 24.107475 0.000313 0.000471 -0.000263 df C 32.745127 20.324657 19.466046 -0.001028 -0.000840 -0.001331 df C 28.105546 8.969563 19.732071 -0.000599 0.001850 -0.000209 df C 28.227065 8.600757 7.199188 0.000028 0.002108 0.001432 df C 32.514615 20.100571 6.871316 -0.000813 -0.000422 0.000204 df C 19.822798 14.276292 2.511096 -0.000429 -0.000591 0.000222 df C 21.630183 3.584982 7.563854 0.000895 -0.000822 -0.000201 df C 21.175345 3.436008 18.779041 -0.000430 -0.000561 -0.000074 df C 19.585562 14.323307 23.892718 0.000699 0.000342 -0.000244 df H 4.609829 14.539430 5.723055 0.000006 -0.000566 0.000845 df H 6.519079 17.361963 5.930474 -0.000012 0.000114 0.001206 df H 3.742417 17.030142 7.847267 0.000222 -0.000920 0.000045 df H 11.866611 6.338253 8.263980 -0.000627 0.000641 0.000568 df H 14.982619 5.652289 7.105374 0.000364 0.000185 -0.000102 df H 12.367668 5.774590 4.939786 0.000504 -0.002616 -0.001017 df H 4.583450 15.003616 21.280256 -0.002812 0.001161 0.000990 df H 5.078596 14.512941 17.940515 0.000113 -0.000866 -0.000717 df H 5.063640 17.657704 19.223098 0.001613 -0.000085 0.000521 df H 14.689837 4.933077 18.615795 -0.001243 0.000587 -0.000637 df H 11.502728 5.064249 19.751702 -0.000662 -0.001200 -0.000372 df H 13.812309 7.282462 20.909524 -0.001189 0.000430 0.000110 df H 4.336259 24.475132 20.629739 0.001833 -0.000312 -0.001807 df H 2.397382 23.890524 17.894612 0.000277 -0.002722 -0.001043 df H 4.620907 26.471705 17.911631 -0.001024 -0.001021 0.001113 df H 3.291957 22.452080 8.221509 -0.000316 0.001541 -0.000398 df H 4.434038 24.180374 5.532779 0.001705 -0.000483 0.001210 df H 3.232927 25.856422 8.237461 0.001630 0.001619 0.000903 df H 13.466584 20.037142 0.645123 0.000688 -0.001534 -0.002261 df H 16.462997 19.781540 2.168446 -0.000360 -0.000026 -0.001230 df H 14.571603 22.541980 2.683199 0.000269 0.000002 -0.001641 df H 16.318026 20.796840 24.913583 0.001203 0.000146 0.002734 df H 14.280778 18.652628 23.222907 0.000510 -0.001252 0.002164 df H 12.974376 20.990267 25.311499 0.000681 0.000605 0.000561 df H 11.307877 28.996619 20.964866 0.001053 0.000684 0.000340 df H 8.860782 29.394932 18.640306 0.000829 0.000620 -0.000818 df H 10.502529 32.109247 19.838390 -0.000138 0.000855 -0.000888 df H 21.953459 32.981552 18.161255 -0.000830 -0.000094 -0.000519 df H 24.691566 31.402881 19.403613 -0.001007 -0.001340 0.000279 df H 22.607581 33.061798 21.507622 0.001992 0.001094 0.000817 df H 22.653535 34.088302 6.626816 -0.000210 0.001027 0.000991 df H 22.905440 30.863936 5.544097 -0.001248 -0.000088 0.000142 df H 25.100973 32.073742 7.836916 -0.001095 0.000321 0.000855 df H 9.465037 28.943389 7.094354 0.001155 -0.000962 -0.000372 df H 10.899975 31.187924 4.988362 -0.002210 0.000732 -0.001059 df H 11.564327 31.315060 8.331295 0.000771 0.000849 0.000700 df H 24.337693 22.049617 1.684860 0.001466 0.000248 0.000505 df H 20.977387 21.865502 1.136563 -0.003819 0.000962 -0.004250 df H 22.507915 19.751523 3.365582 0.000562 -0.005855 -0.001793 df H 30.875409 28.863942 5.843935 -0.001522 -0.000386 0.000440 df H 32.884593 28.832341 8.601152 -0.000061 -0.005249 0.002213 df H 29.988249 30.653701 8.585684 0.000414 0.000899 -0.000964 df H 31.495883 30.553020 18.234096 -0.001779 0.000896 -0.000961 df H 32.612053 27.341684 18.247818 0.000140 0.001735 0.001166 df H 30.943607 28.555872 20.933112 -0.001613 -0.001233 -0.001680 df H 20.955302 20.458426 24.322336 0.000236 0.000443 0.001001 df H 21.785838 23.691153 23.768380 0.000008 -0.000464 0.002223 df H 23.668108 21.761035 25.846233 -0.000451 -0.001210 0.002300 df H 33.036721 22.272719 18.815916 0.000441 0.000080 -0.000541 df H 34.562221 19.507845 20.057085 0.001576 0.000104 -0.000411 df H 31.390362 20.293422 21.029059 -0.000710 -0.001469 -0.000441 df H 28.388765 8.588725 17.720789 -0.001539 0.000577 0.000244 df H 26.835159 7.536187 20.525154 0.000203 -0.000204 0.000407 df H 29.915782 8.934723 20.742648 0.000025 -0.001767 -0.000100 df H 28.111277 6.737060 8.102195 0.000876 0.000478 -0.000259 df H 29.935652 8.685725 6.029137 0.000436 0.000315 0.000961 df H 26.535952 8.937579 6.052636 -0.000235 -0.000494 0.000651 df H 32.420296 22.130922 7.281387 -0.001250 -0.000208 -0.000282 df H 33.636236 19.786753 5.147408 0.002529 0.001883 -0.000677 df H 33.354959 19.089960 8.470472 -0.000437 -0.000837 0.000293 df H 20.738149 13.477654 0.823237 0.001347 0.000854 -0.001799 df H 19.519564 16.302996 2.206996 -0.000221 -0.000411 -0.001142 df H 18.003825 13.350029 2.848802 0.000105 0.000178 -0.001991 df H 20.595823 3.045537 5.848797 -0.002482 0.001607 0.000268 df H 21.635901 2.029120 8.929969 -0.000029 0.001147 0.001521 df H 23.563118 4.142429 7.102166 -0.001807 -0.001002 -0.000249 df H 22.351308 3.140541 20.461964 0.001298 0.002084 -0.000173 df H 21.576241 1.993059 17.350764 -0.000225 0.001565 -0.001437 df H 19.177669 3.403137 19.292576 0.002380 -0.000317 0.000265 df H 21.376019 15.124412 23.219576 0.001019 0.001516 0.002077 df H 19.942329 12.776684 25.229162 -0.001187 -0.000395 0.000612 df H 18.462679 15.787043 24.853646 -0.000876 0.000585 0.002215 df binding energy -20.7753579Ha -565.32649eV -13036.994kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.7162366Ha Electrostatic = -5.2788402Ha Exchange-correlation = 7.2881710Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3743744Ha ===================== Total DFT-D energy = -18978.9577679Ha Total Energy Binding E Time Iter Ef -18978.957768Ha -20.7753579Ha 35.8m 15 Df binding energy extrapolated to T=0K -20.7753579 Ha -565.32649 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 38 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.817556 11.246205 9.408599 2 S 7.600468 12.177805 11.356963 3 Au 8.460080 10.001989 4.532761 4 S 6.900049 9.927495 2.646738 5 Au 9.526478 12.827226 7.026323 6 Au 11.473877 14.110597 8.651979 7 Au 7.263781 13.350622 5.305116 8 Au 7.806289 8.236393 6.972106 9 Au 5.688778 9.266137 8.653488 10 Au 8.390520 5.959461 5.339073 11 Au 12.395212 11.930601 7.086176 12 Au 14.522279 10.684258 8.243258 13 Au 11.612820 14.234663 5.842156 14 Au 14.385966 10.639451 5.445782 15 Au 7.105399 11.062805 6.964643 16 S 4.763500 8.284361 10.665198 17 S 15.471373 10.087700 3.356705 18 Au 12.658654 9.035517 7.071121 19 Au 11.507244 10.384231 9.492056 20 S 12.984425 10.915743 11.380491 21 Au 10.747882 11.657074 4.642704 22 S 11.578434 12.799702 2.621367 23 Au 12.755934 6.668081 8.658339 24 S 11.167498 16.526020 5.180839 25 S 11.110488 15.320377 10.712093 26 Au 10.485010 7.060147 6.953158 27 S 14.054811 6.370596 10.681747 28 Au 12.915937 6.554518 5.862045 29 S 15.102688 5.782117 5.150205 30 S 16.698840 9.788698 8.878554 31 Au 8.397278 5.778628 8.136695 32 S 6.536004 4.367338 8.794807 33 S 7.339713 5.266221 3.259129 34 S 7.275183 14.709636 3.290425 35 Au 9.451544 8.456252 9.389039 36 S 9.301025 6.903887 11.297027 37 Au 10.982301 8.809600 4.574940 38 S 11.675593 7.345708 2.726651 39 Au 7.115250 13.507611 8.147478 40 Au 5.495014 9.183958 5.839238 41 S 3.752921 7.689190 5.050249 42 S 6.842098 15.816073 8.844687 43 Au 5.592216 6.275948 9.769204 44 Au 5.491734 6.471824 4.069061 45 Au 8.952702 15.641975 9.838329 46 Au 9.214030 15.686532 4.189531 47 Au 15.457082 8.017906 9.794120 48 Au 15.324842 7.876833 4.140662 49 Au 11.084477 5.332855 3.811202 50 S 10.473643 3.261979 4.740735 51 Au 11.083357 3.485337 6.993162 52 Au 10.501434 5.199254 10.206600 53 S 11.729798 3.428483 9.243882 54 Au 13.569832 13.280527 3.763156 55 S 15.616548 13.765621 4.812007 56 Au 15.097239 14.149564 7.065718 57 Au 13.939988 12.780190 10.301669 58 S 14.815333 14.718016 9.320774 59 Au 5.398857 11.387537 3.734533 60 S 3.941468 12.947269 4.696845 61 Au 3.827085 12.305050 6.946507 62 Au 5.548259 11.990627 10.227165 63 S 3.453810 11.769164 9.196708 64 Au 10.005727 10.055769 7.018986 65 C 2.821833 8.480034 3.690582 66 C 6.973017 3.482096 3.534210 67 C 2.948379 8.297481 10.361047 68 C 6.975056 3.275733 10.197097 69 C 2.248089 12.990667 9.824286 70 C 2.251941 12.789641 4.019087 71 C 7.688652 10.845657 1.256033 72 C 7.665306 10.891455 12.674107 73 C 5.651889 15.929896 10.230307 74 C 12.023344 16.895963 10.461869 75 C 12.248813 17.008248 3.785612 76 C 5.907592 15.913316 3.557851 77 C 11.903937 11.469131 1.355748 78 C 16.367409 15.313200 4.187281 79 C 16.463779 15.143190 9.986826 80 C 11.921386 11.530819 12.757126 81 C 17.327975 10.755345 10.300988 82 C 14.872814 4.746489 10.441762 83 C 14.937120 4.551324 3.809646 84 C 17.205993 10.636764 3.636144 85 C 10.489773 7.554688 1.328815 86 C 11.446200 1.897091 4.002619 87 C 11.205510 1.818257 9.937440 88 C 10.364233 7.579568 12.643482 89 H 2.439416 7.693935 3.028510 90 H 3.449748 9.187555 3.138272 91 H 1.980402 9.011963 4.152595 92 H 6.279540 3.354059 4.373110 93 H 7.928461 2.991063 3.760002 94 H 6.544688 3.055782 2.614022 95 H 2.425457 7.939572 11.261026 96 H 2.687477 7.679918 9.493712 97 H 2.679563 9.344054 10.172425 98 H 7.773527 2.610472 9.851054 99 H 6.086981 2.679885 10.452151 100 H 7.309159 3.853713 11.064844 101 H 2.294649 12.951682 10.916788 102 H 1.268640 12.642321 9.469421 103 H 2.445279 14.008223 9.478427 104 H 1.742029 11.881129 4.350635 105 H 2.346392 12.795703 2.927821 106 H 1.710791 13.682629 4.359077 107 H 7.126209 10.603199 0.341384 108 H 8.711843 10.467940 1.147492 109 H 7.710960 11.928702 1.419888 110 H 8.635127 11.005214 13.183700 111 H 7.557062 9.870546 12.289033 112 H 6.865744 11.107571 13.394269 113 H 5.983871 15.344350 11.094129 114 H 4.688924 15.555128 9.864025 115 H 5.557699 16.991482 10.498024 116 H 11.617270 17.453085 9.610522 117 H 13.066214 16.617689 10.267950 118 H 11.963417 17.495550 11.381343 119 H 11.987735 18.038753 3.506760 120 H 12.121037 16.332491 2.933810 121 H 13.282863 16.972693 4.147117 122 H 5.008682 15.316182 3.754171 123 H 5.768018 16.503939 2.639728 124 H 6.119578 16.571216 4.408731 125 H 12.878952 11.668155 0.891589 126 H 11.100755 11.570725 0.601443 127 H 11.910676 10.452056 1.780989 128 H 16.338563 15.274140 3.092477 129 H 17.401777 15.257418 4.551533 130 H 15.869098 16.221240 4.543348 131 H 16.666904 16.167962 9.649068 132 H 17.257555 14.468596 9.656330 133 H 16.374652 15.111117 11.077326 134 H 11.089068 10.826133 12.870826 135 H 11.528569 12.536818 12.577685 136 H 12.524623 11.515444 13.677238 137 H 17.482280 11.786215 9.956954 138 H 18.289540 10.323107 10.613752 139 H 16.611064 10.738816 11.128099 140 H 15.022688 4.544958 9.377438 141 H 14.200555 3.987978 10.861444 142 H 15.830750 4.728052 10.976536 143 H 14.875847 3.565098 4.287497 144 H 15.841265 4.596288 3.190482 145 H 14.042221 4.729563 3.202917 146 H 17.156082 11.711179 3.853144 147 H 17.799530 10.470699 2.723891 148 H 17.650684 10.101972 4.482381 149 H 10.974156 7.132067 0.435638 150 H 10.329308 8.627174 1.167892 151 H 9.527214 7.064531 1.507521 152 H 10.898840 1.611629 3.095050 153 H 11.449226 1.073764 4.725536 154 H 12.469065 2.192079 3.758304 155 H 11.827803 1.661903 10.828005 156 H 11.417655 1.054682 9.181629 157 H 10.148385 1.800863 10.209191 158 H 11.311702 8.003494 12.287270 159 H 10.553026 6.761130 13.350698 160 H 9.770029 8.354143 13.151983 ---------------------------------------------------------------------- Energy is -20.775357860 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.663 4.544 Dihedral: 7 39 9 40 -7.055 -5.496 Dihedral: 40 9 31 10 6.316 5.258 Dihedral: 10 31 23 28 -6.608 -5.341 Dihedral: 28 23 12 14 6.132 4.829 Dihedral: 14 12 6 13 -6.507 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 38 -18978.9577679 -0.0017346 0.006493 0.053301 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.583383Ha -20.4009730Ha 1.42E-02 35.9m 1 Ef -18978.577839Ha -20.3954287Ha 1.11E-02 35.9m 2 Ef -18978.585107Ha -20.4026968Ha 2.39E-03 36.0m 3 Ef -18978.584595Ha -20.4021845Ha 1.22E-03 36.0m 4 Ef -18978.584483Ha -20.4020725Ha 7.48E-04 36.1m 5 Ef -18978.584456Ha -20.4020461Ha 4.30E-04 36.1m 6 Ef -18978.584472Ha -20.4020618Ha 8.79E-05 36.2m 7 Ef -18978.584488Ha -20.4020782Ha 4.02E-05 36.2m 8 Ef -18978.584494Ha -20.4020840Ha 1.95E-05 36.2m 9 Ef -18978.584495Ha -20.4020854Ha 1.07E-05 36.3m 10 Ef -18978.584496Ha -20.4020863Ha 6.14E-06 36.3m 11 Ef -18978.584497Ha -20.4020868Ha 2.55E-06 36.4m 12 Ef -18978.584497Ha -20.4020871Ha 1.32E-06 36.4m 13 Ef -18978.584497Ha -20.4020873Ha 7.91E-07 36.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16837Ha -4.582eV Energy of Lowest Unoccupied Molecular Orbital: -0.11312Ha -3.078eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.692773 21.270707 17.772710 0.000667 0.001485 -0.001510 df S 14.384377 23.016811 21.449975 -0.003518 0.001178 0.002301 df Au 15.978926 18.847719 8.592177 0.001816 0.000198 -0.001029 df S 13.044264 18.747223 5.014639 -0.001232 0.001262 -0.001143 df Au 18.006356 24.256801 13.279746 0.000380 -0.001047 0.001675 df Au 21.690513 26.666885 16.340885 0.001902 0.006676 -0.001099 df Au 13.718339 25.225777 10.038942 -0.006199 0.004103 -0.001330 df Au 14.745767 15.566535 13.166072 -0.000494 0.000442 0.001001 df Au 10.739627 17.513097 16.336343 -0.008039 0.000049 0.000507 df Au 15.864002 11.267087 10.091651 -0.002930 -0.007132 0.001085 df Au 23.409875 22.535541 13.375217 0.000775 0.001029 -0.000412 df Au 27.437052 20.198482 15.592238 -0.008206 -0.002563 0.000696 df Au 21.961778 26.896033 11.034140 -0.004335 -0.007524 -0.000150 df Au 27.178094 20.115411 10.299636 0.008178 0.001353 0.000941 df Au 13.443536 20.903775 13.168080 -0.002687 0.000393 -0.000421 df S 9.006263 15.663260 20.145296 -0.000395 0.001358 0.001724 df S 29.231029 19.068980 6.354101 0.000535 0.000535 -0.001062 df Au 23.921543 17.069262 13.361722 0.000147 0.001358 0.001059 df Au 21.767994 19.587568 17.912966 -0.000722 -0.001946 0.000127 df S 24.530876 20.612868 21.490605 0.000281 0.002466 0.000516 df Au 20.279558 22.014333 8.772387 0.000442 0.002502 0.000362 df S 21.854986 24.175542 4.954168 0.001286 0.004186 -0.000497 df Au 24.103847 12.594052 16.350624 0.005080 -0.006211 -0.001056 df S 21.103476 31.228081 9.792094 0.002022 0.000322 -0.000085 df S 20.998566 28.945112 20.238792 0.001132 0.000041 0.002158 df Au 19.812937 13.355130 13.148956 0.000458 -0.001687 -0.000127 df S 26.539786 12.038758 20.179917 0.000017 -0.000681 0.001871 df Au 24.397625 12.387919 11.065315 -0.004828 0.007624 0.000116 df S 28.538825 10.923857 9.739762 0.000294 -0.000910 -0.000088 df S 31.551825 18.498532 16.776732 0.001272 -0.000006 0.000672 df Au 15.875984 10.927514 15.389338 0.002424 0.007782 -0.000188 df S 12.355042 8.251427 16.615885 0.001203 -0.001438 -0.000018 df S 13.878151 9.956392 6.171702 0.000305 -0.000738 -0.002030 df S 13.745337 27.786659 6.226251 -0.001511 0.000008 -0.002968 df Au 17.834091 15.995006 17.739448 -0.001102 0.000399 -0.001320 df S 17.561484 13.061064 21.336528 0.000993 -0.002217 0.001990 df Au 20.779316 16.650785 8.668941 -0.000189 0.002549 -0.001240 df S 22.064153 13.890833 5.167715 -0.000503 -0.001413 -0.000903 df Au 13.435485 25.515958 15.410029 0.007405 -0.006843 0.000747 df Au 10.388811 17.370460 11.022662 0.009873 -0.000346 0.000614 df S 7.089761 14.534068 9.552640 -0.001561 -0.000456 -0.000075 df S 12.927063 29.883527 16.710322 -0.001558 0.000669 -0.000101 df Au 10.578219 11.866599 18.456449 -0.001312 -0.001606 0.001138 df Au 10.380231 12.237179 7.694894 -0.001897 -0.000321 -0.001698 df Au 16.918001 29.550306 18.590134 -0.000679 0.001596 0.000974 df Au 17.415512 29.632824 7.923056 0.000176 0.002065 -0.000936 df Au 29.201777 15.157548 18.502039 0.002068 -0.001160 0.000572 df Au 28.948630 14.887262 7.831979 0.001416 -0.001680 -0.001942 df Au 20.940890 10.078460 7.200966 -0.001805 -0.002564 0.002026 df S 19.794970 6.172529 8.965924 0.003950 -0.001501 -0.002440 df Au 20.940715 6.611579 13.214192 -0.000266 0.002226 -0.000473 df Au 19.855488 9.827567 19.288061 0.002671 -0.001918 -0.001776 df S 22.159049 6.490854 17.467599 -0.003419 -0.002508 0.002585 df Au 25.656245 25.090600 7.120380 0.005691 -0.000211 0.002547 df S 29.492564 26.015521 9.095161 -0.001515 0.003094 -0.003162 df Au 28.518553 26.724748 13.350759 -0.001193 -0.000495 0.000137 df Au 26.333705 24.149642 19.462988 0.000557 0.003078 -0.002037 df S 27.995898 27.804876 17.605453 0.003413 -0.002148 0.002690 df Au 10.212683 21.522155 7.059675 -0.001434 0.002855 0.001890 df S 7.449139 24.464312 8.886379 -0.003044 -0.002695 -0.002237 df Au 7.248124 23.243219 13.128418 0.001847 -0.000902 0.000323 df Au 10.485145 22.650220 19.325452 -0.003427 -0.001488 -0.001925 df S 6.536155 22.246529 17.370751 0.000396 0.004311 0.002519 df Au 18.910335 19.007689 13.264219 0.001172 -0.000320 0.000978 df C 5.335746 16.029655 6.973389 0.001800 -0.001149 0.001386 df C 13.179026 6.587956 6.680422 0.000806 0.002464 0.000243 df C 5.578100 15.681278 19.576912 0.002717 -0.000165 -0.000371 df C 13.190128 6.192643 19.268879 -0.000402 0.001712 -0.001273 df C 4.255270 24.553378 18.564674 0.000065 0.000740 -0.000793 df C 4.258148 24.159951 7.595049 0.000369 -0.000584 0.000636 df C 14.527374 20.497918 2.393443 -0.000613 -0.000187 0.002050 df C 14.477660 20.585582 23.931140 -0.000522 0.001323 -0.002236 df C 10.678689 30.096221 19.331885 0.001688 -0.000911 -0.001338 df C 22.718736 31.925011 19.768502 -0.001276 -0.001933 -0.000533 df C 23.150446 32.134718 7.154199 -0.001014 -0.001132 0.001034 df C 11.168469 30.066065 6.725588 0.001567 -0.001178 0.000659 df C 22.504922 21.679436 2.578755 0.000839 -0.000635 -0.000210 df C 30.920721 28.934648 7.916517 -0.000689 0.000936 0.000469 df C 31.112197 28.606040 18.872394 0.000251 -0.000426 -0.000801 df C 22.528744 21.792466 24.086390 0.000624 0.000093 -0.001867 df C 32.740801 20.326780 19.465381 -0.001651 -0.001190 -0.002470 df C 28.104951 8.977289 19.730204 -0.001278 0.003239 0.000032 df C 28.220793 8.601589 7.198347 -0.000059 0.002563 0.001964 df C 32.507334 20.098591 6.873953 -0.002925 -0.000615 0.000300 df C 19.820171 14.273478 2.534837 0.000360 -0.000610 0.002072 df C 21.636693 3.595010 7.565355 0.001194 -0.000450 0.000044 df C 21.167071 3.442946 18.777399 -0.000810 -0.000213 -0.000621 df C 19.585981 14.314619 23.870267 -0.000044 -0.001077 -0.001763 df H 4.611659 14.541790 5.721785 -0.000190 -0.000974 0.000195 df H 6.522323 17.363879 5.918718 0.000398 0.000888 0.000092 df H 3.742093 17.039532 7.842156 -0.000648 -0.000425 0.000437 df H 11.864000 6.335444 8.262214 -0.001278 0.000165 0.000479 df H 14.980717 5.644531 7.098379 0.000779 -0.000431 -0.000120 df H 12.358188 5.783846 4.943667 -0.000036 -0.003246 -0.001113 df H 4.592729 14.990030 21.276290 -0.003303 0.000523 0.001303 df H 5.075738 14.510245 17.940323 -0.000492 -0.001620 -0.000961 df H 5.055086 17.659907 19.227838 0.001039 0.000962 0.000412 df H 14.698810 4.930391 18.615396 -0.000371 0.000075 -0.000843 df H 11.506552 5.073354 19.757183 -0.001435 -0.001249 -0.000064 df H 13.824473 7.281910 20.912331 -0.001057 0.000475 0.000948 df H 4.340158 24.468091 20.630493 0.001446 -0.000692 -0.001228 df H 2.396665 23.905122 17.897851 -0.000734 -0.002682 -0.000775 df H 4.638067 26.475417 17.912463 -0.000685 -0.000917 0.000624 df H 3.301506 22.436004 8.219072 -0.000428 0.000834 -0.000024 df H 4.435799 24.182499 5.530921 0.001363 -0.000066 0.000520 df H 3.227565 25.847076 8.233963 0.001226 0.002469 0.000670 df H 13.455536 20.046042 0.662659 -0.000115 -0.001805 -0.003546 df H 16.462481 19.783485 2.171457 0.000592 -0.000549 -0.001548 df H 14.567706 22.549500 2.704291 0.000126 0.001797 -0.001762 df H 16.309587 20.785202 24.902472 0.001516 0.000226 0.002773 df H 14.269550 18.653433 23.202270 0.000649 -0.002375 0.001841 df H 12.966049 20.999169 25.294121 0.000145 0.000750 0.001428 df H 11.302266 28.987083 20.966771 0.001016 0.000464 0.001109 df H 8.855612 29.388578 18.640303 0.000090 0.000094 -0.001015 df H 10.506480 32.103592 19.845728 0.000031 0.001664 -0.000459 df H 21.951557 32.985964 18.161214 -0.001279 0.000877 -0.000813 df H 24.696759 31.407625 19.410283 0.000198 -0.001472 0.000254 df H 22.595274 33.066393 21.503479 0.001787 0.001976 0.001214 df H 22.651362 34.081192 6.619927 -0.000705 0.001595 0.000581 df H 22.913860 30.858054 5.540779 -0.001148 -0.000187 -0.000627 df H 25.107167 32.068780 7.838263 -0.000147 0.000074 0.001059 df H 9.458536 28.947274 7.089375 0.000317 -0.001268 -0.000269 df H 10.914650 31.191120 4.992012 -0.002225 0.001494 -0.001356 df H 11.563408 31.317224 8.331430 0.000685 0.001686 0.000851 df H 24.341379 22.071517 1.701559 0.000609 0.000526 0.000544 df H 20.990077 21.861207 1.152160 -0.003320 0.001226 -0.003292 df H 22.517371 19.759899 3.383797 -0.000098 -0.005202 -0.001583 df H 30.871725 28.854262 5.847427 -0.001174 -0.000603 0.000428 df H 32.882887 28.852050 8.596574 0.001210 -0.004265 0.001801 df H 29.971861 30.648951 8.583393 0.000377 0.000732 -0.000746 df H 31.500553 30.545004 18.235042 -0.001666 0.001907 -0.000877 df H 32.607972 27.323077 18.248027 0.000441 0.001062 0.000718 df H 30.940584 28.555085 20.935137 -0.001563 -0.000778 -0.000972 df H 20.957080 20.459569 24.320171 -0.000032 -0.000174 0.001303 df H 21.786807 23.697537 23.743901 -0.000342 0.001018 0.002153 df H 23.676858 21.770159 25.824715 0.000235 -0.001327 0.003357 df H 33.036913 22.277855 18.817284 0.000534 0.001070 -0.000597 df H 34.557691 19.507546 20.065785 0.002441 -0.000325 0.000246 df H 31.387263 20.302346 21.033275 -0.000983 -0.001271 0.000499 df H 28.405647 8.588662 17.718530 -0.000976 -0.000111 -0.000972 df H 26.844301 7.530118 20.521430 -0.000059 -0.001044 0.000806 df H 29.914532 8.948789 20.747631 0.000813 -0.002091 0.000169 df H 28.103102 6.733808 8.100344 0.000929 -0.000534 0.000302 df H 29.932232 8.685891 6.028421 0.000900 0.000390 0.000404 df H 26.532839 8.940417 6.040458 -0.001093 -0.000444 -0.000613 df H 32.431243 22.134962 7.275521 -0.000948 0.000954 -0.000205 df H 33.628295 19.771414 5.148245 0.003184 0.001488 -0.001213 df H 33.359904 19.087342 8.470078 0.000358 -0.001387 0.000655 df H 20.734168 13.465939 0.846086 0.001765 0.000406 -0.002636 df H 19.521410 16.300795 2.218414 -0.000066 0.000141 -0.001185 df H 17.996648 13.347153 2.869689 -0.000939 -0.000548 -0.002169 df H 20.610590 3.052705 5.843139 -0.002537 0.000815 -0.000382 df H 21.627766 2.032117 8.925996 -0.000761 0.000549 0.001710 df H 23.571409 4.157565 7.107955 -0.001200 -0.000436 -0.000771 df H 22.338350 3.140734 20.466270 0.001801 0.001231 0.000476 df H 21.582078 1.993443 17.356564 0.000488 0.000722 -0.001482 df H 19.166082 3.414055 19.287396 0.001597 0.000035 0.000716 df H 21.380858 15.113595 23.197273 0.001817 0.002102 0.001935 df H 19.939212 12.767569 25.210917 -0.001034 -0.000789 0.001379 df H 18.475111 15.785092 24.837309 -0.001077 0.000695 0.002151 df binding energy -20.7772894Ha -565.37905eV -13038.206kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.7746078Ha Electrostatic = -5.2183829Ha Exchange-correlation = 7.2849811Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3752021Ha ===================== Total DFT-D energy = -18978.9596995Ha Total Energy Binding E Time Iter Ef -18978.959699Ha -20.7772894Ha 36.7m 15 Df binding energy extrapolated to T=0K -20.7772894 Ha -565.37905 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 39 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.833435 11.255973 9.404913 2 S 7.611884 12.179972 11.350838 3 Au 8.455684 9.973783 4.546784 4 S 6.902727 9.920603 2.653633 5 Au 9.528553 12.836147 7.027339 6 Au 11.478125 14.111508 8.647224 7 Au 7.259432 13.348907 5.312379 8 Au 7.803124 8.237455 6.967185 9 Au 5.683166 9.267532 8.644820 10 Au 8.394868 5.962286 5.340272 11 Au 12.387972 11.925295 7.077860 12 Au 14.519062 10.688577 8.251057 13 Au 11.621673 14.232768 5.839015 14 Au 14.382028 10.644617 5.450333 15 Au 7.114013 11.061801 6.968248 16 S 4.765909 8.288640 10.660431 17 S 15.468395 10.090869 3.362445 18 Au 12.658735 9.032664 7.070719 19 Au 11.519126 10.365295 9.479133 20 S 12.981181 10.907860 11.372338 21 Au 10.731480 11.649483 4.642147 22 S 11.565160 12.793146 2.621633 23 Au 12.755207 6.664485 8.652378 24 S 11.167479 16.525189 5.181753 25 S 11.111963 15.317094 10.709907 26 Au 10.484555 7.067231 6.958128 27 S 14.044250 6.370637 10.678752 28 Au 12.910667 6.555404 5.855513 29 S 15.102096 5.780656 5.154060 30 S 16.696507 9.789001 8.877864 31 Au 8.401209 5.782592 8.143687 32 S 6.538007 4.366467 8.792748 33 S 7.344001 5.268696 3.265924 34 S 7.273719 14.704067 3.294790 35 Au 9.437394 8.464193 9.387312 36 S 9.293137 6.911617 11.290804 37 Au 10.995940 8.811216 4.587406 38 S 11.675847 7.350712 2.734637 39 Au 7.109752 13.502464 8.154636 40 Au 5.497522 9.192052 5.832942 41 S 3.751740 7.691097 5.055039 42 S 6.840707 15.813682 8.842721 43 Au 5.597752 6.279534 9.766732 44 Au 5.492982 6.475636 4.071962 45 Au 8.952620 15.637349 9.837475 46 Au 9.215892 15.681015 4.192701 47 Au 15.452915 8.021029 9.790858 48 Au 15.318955 7.878000 4.144505 49 Au 11.081442 5.333291 3.810587 50 S 10.475047 3.266362 4.744562 51 Au 11.081349 3.498697 6.992649 52 Au 10.507072 5.200524 10.206803 53 S 11.726064 3.434812 9.243456 54 Au 13.576700 13.277374 3.767943 55 S 15.606793 13.766821 4.812952 56 Au 15.091368 14.142127 7.064917 57 Au 13.935197 12.779440 10.299370 58 S 14.814791 14.713707 9.316404 59 Au 5.404319 11.389034 3.735819 60 S 3.941914 12.945956 4.702469 61 Au 3.835542 12.299782 6.947259 62 Au 5.548500 11.985980 10.226589 63 S 3.458784 11.772356 9.192205 64 Au 10.006918 10.058436 7.019122 65 C 2.823555 8.482528 3.690158 66 C 6.974040 3.486196 3.535127 67 C 2.951803 8.298175 10.359655 68 C 6.979915 3.277006 10.196651 69 C 2.251792 12.993088 9.824003 70 C 2.253315 12.784895 4.019127 71 C 7.687555 10.847031 1.266555 72 C 7.661248 10.893421 12.663814 73 C 5.650919 15.926234 10.229993 74 C 12.022237 16.893988 10.461041 75 C 12.250688 17.004961 3.785839 76 C 5.910099 15.910277 3.559028 77 C 11.909092 11.472264 1.364618 78 C 16.362541 15.311556 4.189240 79 C 16.463866 15.137664 9.986841 80 C 11.921698 11.532076 12.745969 81 C 17.325686 10.756469 10.300636 82 C 14.872500 4.750577 10.440775 83 C 14.933800 4.551765 3.809201 84 C 17.202140 10.635716 3.637539 85 C 10.488383 7.553199 1.341378 86 C 11.449645 1.902397 4.003413 87 C 11.201132 1.821929 9.936572 88 C 10.364455 7.574970 12.631601 89 H 2.440385 7.695184 3.027838 90 H 3.451464 9.188569 3.132051 91 H 1.980231 9.016932 4.149890 92 H 6.278158 3.352573 4.372175 93 H 7.927454 2.986957 3.756300 94 H 6.539672 3.060680 2.616076 95 H 2.430368 7.932382 11.258928 96 H 2.685965 7.678491 9.493610 97 H 2.675036 9.345221 10.174934 98 H 7.778275 2.609051 9.850844 99 H 6.089005 2.684703 10.455051 100 H 7.315596 3.853421 11.066329 101 H 2.296713 12.947956 10.917187 102 H 1.268260 12.650046 9.471135 103 H 2.454359 14.010187 9.478867 104 H 1.747081 11.872622 4.349345 105 H 2.347324 12.796828 2.926837 106 H 1.707954 13.677684 4.357225 107 H 7.120363 10.607909 0.350664 108 H 8.711570 10.468970 1.149085 109 H 7.708898 11.932682 1.431049 110 H 8.630662 10.999055 13.177821 111 H 7.551121 9.870971 12.278113 112 H 6.861338 11.112282 13.385072 113 H 5.980901 15.339304 11.095138 114 H 4.686188 15.551766 9.864023 115 H 5.559790 16.988489 10.501907 116 H 11.616264 17.455420 9.610500 117 H 13.068962 16.620199 10.271479 118 H 11.956904 17.497982 11.379151 119 H 11.986585 18.034990 3.503115 120 H 12.125492 16.329379 2.932054 121 H 13.286141 16.970068 4.147830 122 H 5.005242 15.318237 3.751536 123 H 5.775784 16.505630 2.641659 124 H 6.119092 16.572361 4.408803 125 H 12.880903 11.679744 0.900426 126 H 11.107470 11.568452 0.609697 127 H 11.915680 10.456488 1.790628 128 H 16.336613 15.269018 3.094325 129 H 17.400874 15.267848 4.549111 130 H 15.860426 16.218726 4.542136 131 H 16.669375 16.163720 9.649569 132 H 17.255396 14.458750 9.656440 133 H 16.373052 15.110700 11.078397 134 H 11.090009 10.826738 12.869680 135 H 11.529082 12.540197 12.564731 136 H 12.529253 11.520272 13.665851 137 H 17.482381 11.788933 9.957678 138 H 18.287143 10.322949 10.618356 139 H 16.609424 10.743539 11.130330 140 H 15.031621 4.544924 9.376242 141 H 14.205392 3.984767 10.859473 142 H 15.830089 4.735495 10.979173 143 H 14.871521 3.563377 4.286517 144 H 15.839455 4.596375 3.190103 145 H 14.040573 4.731065 3.196473 146 H 17.161875 11.713317 3.850040 147 H 17.795327 10.462581 2.724334 148 H 17.653301 10.100586 4.482172 149 H 10.972049 7.125868 0.447729 150 H 10.330286 8.626009 1.173934 151 H 9.523416 7.063009 1.518574 152 H 10.906655 1.615422 3.092056 153 H 11.444921 1.075350 4.723434 154 H 12.473452 2.200089 3.761368 155 H 11.820946 1.662005 10.830284 156 H 11.420744 1.054885 9.184698 157 H 10.142254 1.806640 10.206451 158 H 11.314263 7.997770 12.275468 159 H 10.551377 6.756307 13.341043 160 H 9.776608 8.353111 13.143338 ---------------------------------------------------------------------- Energy is -20.777289420 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.527 4.544 Dihedral: 7 39 9 40 -6.944 -5.496 Dihedral: 40 9 31 10 6.095 5.258 Dihedral: 10 31 23 28 -6.463 -5.341 Dihedral: 28 23 12 14 6.027 4.829 Dihedral: 14 12 6 13 -6.538 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 39 -18978.9596995 -0.0019316 0.005691 0.049184 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.584490Ha -20.4020798Ha 1.42E-02 36.8m 1 Ef -18978.579152Ha -20.3967421Ha 1.11E-02 36.8m 2 Ef -18978.586401Ha -20.4039913Ha 2.39E-03 36.9m 3 Ef -18978.585887Ha -20.4034769Ha 1.21E-03 36.9m 4 Ef -18978.585774Ha -20.4033636Ha 7.21E-04 37.0m 5 Ef -18978.585750Ha -20.4033403Ha 4.15E-04 37.0m 6 Ef -18978.585767Ha -20.4033573Ha 8.96E-05 37.1m 7 Ef -18978.585784Ha -20.4033742Ha 4.02E-05 37.1m 8 Ef -18978.585790Ha -20.4033797Ha 1.95E-05 37.2m 9 Ef -18978.585791Ha -20.4033811Ha 1.08E-05 37.2m 10 Ef -18978.585792Ha -20.4033819Ha 6.24E-06 37.3m 11 Ef -18978.585793Ha -20.4033825Ha 2.55E-06 37.3m 12 Ef -18978.585793Ha -20.4033827Ha 1.33E-06 37.4m 13 Ef -18978.585793Ha -20.4033829Ha 8.05E-07 37.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16843Ha -4.583eV Energy of Lowest Unoccupied Molecular Orbital: -0.11277Ha -3.069eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.719899 21.284728 17.770541 0.000541 0.001669 -0.001227 df S 14.412748 23.019143 21.436929 -0.001160 0.000831 0.002306 df Au 15.968361 18.798535 8.616358 0.001467 -0.000223 -0.000466 df S 13.051497 18.731099 5.027745 -0.000865 0.000615 -0.000263 df Au 18.009665 24.274449 13.278504 0.000792 -0.000870 0.001623 df Au 21.699846 26.668734 16.335403 0.001825 0.006836 -0.000879 df Au 13.710982 25.225478 10.052680 -0.006257 0.004042 -0.001362 df Au 14.740882 15.567827 13.155225 -0.000740 0.001141 0.000329 df Au 10.728771 17.514417 16.321633 -0.008310 0.000002 0.000538 df Au 15.873242 11.273135 10.089615 -0.003214 -0.007071 -0.000133 df Au 23.395895 22.524382 13.360701 0.000200 0.000665 -0.000933 df Au 27.433607 20.207655 15.605742 -0.007274 -0.002219 0.001833 df Au 21.979158 26.895031 11.028164 -0.003907 -0.007299 -0.000330 df Au 27.170817 20.124117 10.304544 0.008048 0.001510 0.000678 df Au 13.462788 20.901727 13.175284 -0.002157 0.000208 -0.000361 df S 9.010932 15.665390 20.134499 -0.000204 0.000496 0.001458 df S 29.226364 19.070756 6.365326 0.000858 0.000051 -0.000809 df Au 23.920957 17.061971 13.359110 -0.000763 0.000784 0.000728 df Au 21.789979 19.557814 17.892828 -0.000000 -0.002328 0.000053 df S 24.524933 20.592977 21.476735 -0.000345 0.001531 -0.000183 df Au 20.248709 21.995494 8.769723 -0.000011 0.001745 0.000548 df S 21.826936 24.154789 4.952766 -0.001211 0.000436 -0.004379 df Au 24.102739 12.587860 16.343779 0.005239 -0.006312 -0.000591 df S 21.097141 31.227381 9.792428 0.000391 0.000331 0.000371 df S 20.996731 28.940731 20.231918 0.000203 -0.000139 0.001804 df Au 19.810916 13.369759 13.157874 0.000756 -0.001040 -0.000124 df S 26.523186 12.040730 20.172552 -0.001170 -0.000076 0.001914 df Au 24.388925 12.386714 11.052808 -0.004917 0.007680 -0.000364 df S 28.539366 10.924155 9.745075 0.001000 0.000042 0.000974 df S 31.545623 18.496316 16.775723 0.000463 -0.001312 0.000098 df Au 15.880706 10.931757 15.403241 0.002470 0.007389 0.000719 df S 12.353816 8.253077 16.613668 0.000275 -0.000950 -0.000542 df S 13.882389 9.962586 6.187316 0.000245 -0.000374 -0.000908 df S 13.747043 27.779011 6.238571 -0.001024 0.000346 -0.002613 df Au 17.810878 16.009147 17.740430 -0.001451 0.000322 -0.000810 df S 17.543895 13.079922 21.323820 0.000032 0.000088 0.002001 df Au 20.804211 16.649640 8.690918 0.000468 0.002457 -0.000781 df S 22.066967 13.903171 5.181858 -0.000811 -0.000522 -0.000400 df Au 13.423163 25.510720 15.422610 0.006733 -0.006429 0.001356 df Au 10.390537 17.385106 11.010027 0.009810 -0.000317 0.000303 df S 7.090720 14.535625 9.559629 -0.000912 -0.001613 0.001130 df S 12.929266 29.880000 16.708303 -0.000507 0.000594 -0.000862 df Au 10.591522 11.876761 18.449409 -0.001017 -0.001029 0.001186 df Au 10.386619 12.245612 7.703496 -0.001532 -0.000229 -0.001841 df Au 16.919310 29.537788 18.586170 -0.000381 0.001209 0.001030 df Au 17.419021 29.618176 7.931243 0.000545 0.001772 -0.000672 df Au 29.190171 15.165466 18.493647 0.002682 -0.000246 -0.000141 df Au 28.934179 14.892642 7.842790 0.001026 -0.001311 -0.001995 df Au 20.939980 10.083684 7.196908 -0.001809 -0.002409 0.001450 df S 19.788039 6.183298 8.976049 0.003190 -0.000250 -0.000162 df Au 20.937555 6.629978 13.213838 -0.000434 0.002329 -0.001006 df Au 19.860842 9.832318 19.290841 0.004264 -0.003167 -0.001949 df S 22.160514 6.508076 17.463894 -0.003523 0.000166 0.001434 df Au 25.660415 25.087677 7.125693 0.009651 0.000317 0.004158 df S 29.477174 26.010027 9.100352 -0.004670 0.002458 -0.002597 df Au 28.510878 26.712842 13.349130 -0.001078 -0.000715 -0.000123 df Au 26.325694 24.141960 19.461797 0.000290 0.002716 -0.001528 df S 27.987126 27.802688 17.594207 0.002267 -0.002140 0.000458 df Au 10.223866 21.518099 7.059230 -0.000647 0.002173 0.001022 df S 7.456028 24.469076 8.899508 -0.002243 -0.001985 0.000443 df Au 7.259163 23.235682 13.129351 0.001910 -0.001190 0.000648 df Au 10.491231 22.645705 19.327047 -0.004272 -0.001990 -0.001668 df S 6.544308 22.242686 17.359087 0.001714 0.003937 -0.000013 df Au 18.910435 19.012941 13.262466 0.001363 -0.000256 0.000502 df C 5.336577 16.035192 6.972067 0.001518 -0.000947 0.001474 df C 13.180888 6.593960 6.681492 0.001252 0.003064 -0.000070 df C 5.582469 15.683537 19.575196 0.003355 0.000319 -0.000116 df C 13.199481 6.193093 19.268402 -0.000313 0.001399 -0.001381 df C 4.263016 24.556146 18.565172 0.000045 0.000534 -0.000509 df C 4.261707 24.151986 7.594405 0.000407 -0.000586 0.000342 df C 14.526203 20.499666 2.411212 -0.000813 -0.000688 0.002399 df C 14.470841 20.588653 23.914827 -0.000908 0.002246 -0.002309 df C 10.675112 30.090748 19.331712 0.001451 -0.000634 -0.001475 df C 22.718249 31.922239 19.767928 -0.001176 -0.002660 -0.000302 df C 23.154796 32.130056 7.154595 -0.000813 -0.000933 0.001261 df C 11.171841 30.060309 6.726549 0.001959 -0.001915 0.000302 df C 22.514057 21.686965 2.595581 0.001218 0.000279 0.000534 df C 30.911977 28.928715 7.919911 -0.000911 -0.000188 0.000723 df C 31.110822 28.596034 18.873570 0.000274 -0.000430 -0.000358 df C 22.528609 21.793801 24.067538 0.000917 -0.000304 -0.002187 df C 32.738197 20.329900 19.466324 -0.001357 -0.001075 -0.002618 df C 28.104998 8.981900 19.728888 -0.001639 0.003367 0.000420 df C 28.215319 8.599260 7.196178 -0.000164 0.001961 0.001820 df C 32.502232 20.097651 6.875851 -0.003819 -0.000550 0.000052 df C 19.817905 14.272027 2.556070 0.001237 -0.000541 0.002675 df C 21.640874 3.606776 7.567694 0.000867 -0.000222 0.000136 df C 21.160290 3.451692 18.775539 -0.000603 0.000084 -0.000897 df C 19.585224 14.306919 23.850298 -0.000700 -0.001971 -0.002180 df H 4.613440 14.546184 5.719856 -0.000126 -0.000972 -0.000195 df H 6.524803 17.363683 5.907438 0.000605 0.001259 -0.000785 df H 3.740876 17.050307 7.835386 -0.001267 -0.000043 0.000526 df H 11.864341 6.333023 8.259465 -0.001325 -0.000093 -0.000184 df H 14.977566 5.636855 7.091939 0.000744 -0.000869 -0.000065 df H 12.348323 5.795694 4.948972 -0.000245 -0.003408 -0.000390 df H 4.604719 14.975681 21.270851 -0.003147 0.000174 0.000736 df H 5.074416 14.510670 17.941842 -0.000715 -0.001798 -0.000534 df H 5.044206 17.660936 19.231518 0.000406 0.001497 0.000182 df H 14.708261 4.926590 18.617275 0.000361 -0.000343 -0.000700 df H 11.512524 5.082709 19.764185 -0.001574 -0.000864 0.000086 df H 13.837606 7.280687 20.912578 -0.001026 0.000286 0.001344 df H 4.339728 24.463046 20.633211 0.000708 -0.000897 -0.000405 df H 2.394785 23.925491 17.903546 -0.001498 -0.002245 -0.000299 df H 4.655231 26.479062 17.912251 -0.000537 -0.000065 -0.000075 df H 3.311965 22.419959 8.216722 -0.000970 -0.000081 0.000371 df H 4.433408 24.185167 5.527962 0.000699 0.000384 -0.000196 df H 3.217882 25.834256 8.228379 0.000831 0.002801 0.000181 df H 13.445553 20.058243 0.681474 -0.000401 -0.001661 -0.003860 df H 16.461741 19.786210 2.175861 0.001013 -0.000817 -0.001623 df H 14.563933 22.553738 2.727802 -0.000046 0.002969 -0.001911 df H 16.300417 20.772461 24.889819 0.000982 0.000289 0.002151 df H 14.257907 18.658432 23.178783 0.000797 -0.002689 0.001538 df H 12.957856 21.005774 25.276833 -0.000047 0.000627 0.001914 df H 11.295335 28.977319 20.965864 0.000805 0.000457 0.001380 df H 8.849490 29.382668 18.642917 -0.000430 -0.000345 -0.000850 df H 10.508794 32.096364 19.855279 0.000208 0.001681 -0.000131 df H 21.951867 32.988143 18.162679 -0.001445 0.001335 -0.000556 df H 24.702276 31.415149 19.416176 0.001062 -0.001290 0.000126 df H 22.581329 33.069679 21.497930 0.001535 0.002340 0.000795 df H 22.651524 34.072853 6.610543 -0.000967 0.001442 0.000254 df H 22.923635 30.852995 5.539533 -0.000925 -0.000015 -0.001030 df H 25.114245 32.064552 7.836807 0.000667 -0.000141 0.000880 df H 9.451026 28.953493 7.085114 -0.000345 -0.001209 -0.000036 df H 10.930890 31.193552 4.997358 -0.002109 0.001782 -0.000818 df H 11.561507 31.315751 8.329933 0.000509 0.001890 0.000417 df H 24.342965 22.092969 1.717321 -0.000646 0.000655 0.000678 df H 21.006758 21.852945 1.170331 -0.001499 0.001195 -0.001090 df H 22.525537 19.776080 3.403545 -0.000945 -0.002860 -0.001837 df H 30.871473 28.846766 5.850474 -0.000521 -0.000528 0.000438 df H 32.881475 28.881328 8.587664 0.001985 -0.002708 0.001021 df H 29.956527 30.642027 8.582360 0.000542 0.000912 -0.000419 df H 31.510172 30.535209 18.238577 -0.001404 0.002454 -0.000554 df H 32.602430 27.304035 18.246999 0.001228 0.000306 0.000146 df H 30.941867 28.556852 20.939162 -0.001206 -0.000137 -0.000101 df H 20.958393 20.460843 24.317040 -0.000051 -0.000538 0.001399 df H 21.788327 23.701610 23.716336 -0.000586 0.002246 0.002049 df H 23.684025 21.781553 25.802316 0.000458 -0.001326 0.003568 df H 33.037287 22.282195 18.820745 0.000489 0.001479 -0.000300 df H 34.551083 19.508494 20.075629 0.002292 -0.000292 0.000636 df H 31.385858 20.313052 21.035935 -0.000739 -0.000999 0.000807 df H 28.423320 8.589324 17.718097 -0.000471 -0.000575 -0.001618 df H 26.853548 7.523483 20.516838 -0.000014 -0.001533 0.000924 df H 29.912092 8.964949 20.751798 0.000979 -0.002175 0.000033 df H 28.093782 6.729205 8.097048 0.000937 -0.001181 0.000578 df H 29.927355 8.684798 6.026505 0.000816 0.000542 0.000145 df H 26.531963 8.944319 6.029839 -0.001380 -0.000347 -0.001463 df H 32.444201 22.137960 7.270347 -0.000470 0.001625 -0.000054 df H 33.617910 19.754638 5.150486 0.003101 0.001177 -0.000846 df H 33.363224 19.087388 8.468618 0.000701 -0.001473 0.000435 df H 20.726379 13.454172 0.868637 0.001658 0.000231 -0.002721 df H 19.523090 16.298739 2.230168 0.000140 0.000265 -0.001054 df H 17.991802 13.345564 2.893675 -0.001692 -0.001190 -0.002290 df H 20.630441 3.055198 5.837196 -0.002126 -0.000257 -0.000741 df H 21.621293 2.033182 8.918181 -0.001287 -0.000166 0.001532 df H 23.580098 4.172416 7.114755 0.000083 -0.000082 -0.001543 df H 22.322422 3.135447 20.470611 0.001923 0.000003 0.000770 df H 21.586941 1.991265 17.366103 0.001095 -0.000310 -0.001205 df H 19.153741 3.424446 19.281017 0.000196 -0.000017 0.001391 df H 21.382043 15.099578 23.172186 0.002001 0.002259 0.001863 df H 19.938615 12.760650 25.192815 -0.000744 -0.000693 0.001778 df H 18.489268 15.783805 24.820747 -0.000821 0.000188 0.001588 df binding energy -20.7794181Ha -565.43698eV -13039.542kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.8575993Ha Electrostatic = -5.1366531Ha Exchange-correlation = 7.2849471Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3760352Ha ===================== Total DFT-D energy = -18978.9618282Ha Total Energy Binding E Time Iter Ef -18978.961828Ha -20.7794181Ha 37.6m 15 Df binding energy extrapolated to T=0K -20.7794181 Ha -565.43698 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 40 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.847790 11.263393 9.403765 2 S 7.626898 12.181206 11.343934 3 Au 8.450092 9.947756 4.559581 4 S 6.906555 9.912071 2.660568 5 Au 9.530305 12.845485 7.026682 6 Au 11.483064 14.112486 8.644323 7 Au 7.255539 13.348748 5.319649 8 Au 7.800539 8.238139 6.961445 9 Au 5.677421 9.268230 8.637036 10 Au 8.399758 5.965486 5.339195 11 Au 12.380574 11.919390 7.070178 12 Au 14.517240 10.693430 8.258203 13 Au 11.630870 14.232237 5.835853 14 Au 14.378177 10.649224 5.452930 15 Au 7.124201 11.060718 6.972060 16 S 4.768380 8.289767 10.654718 17 S 15.465926 10.091810 3.368385 18 Au 12.658425 9.028806 7.069337 19 Au 11.530760 10.349550 9.468477 20 S 12.978035 10.897334 11.364999 21 Au 10.715155 11.639514 4.640738 22 S 11.550317 12.782164 2.620891 23 Au 12.754620 6.661208 8.648755 24 S 11.164126 16.524819 5.181930 25 S 11.110991 15.314775 10.706270 26 Au 10.483485 7.074972 6.962847 27 S 14.035465 6.371680 10.674855 28 Au 12.906063 6.554767 5.848894 29 S 15.102382 5.780814 5.156872 30 S 16.693225 9.787829 8.877330 31 Au 8.403708 5.784837 8.151044 32 S 6.537358 4.367340 8.791575 33 S 7.346244 5.271973 3.274186 34 S 7.274622 14.700020 3.301310 35 Au 9.425111 8.471676 9.387831 36 S 9.283829 6.921597 11.284080 37 Au 11.009114 8.810610 4.599036 38 S 11.677336 7.357242 2.742121 39 Au 7.103232 13.499692 8.161294 40 Au 5.498436 9.199802 5.826255 41 S 3.752248 7.691922 5.058738 42 S 6.841873 15.811815 8.841653 43 Au 5.604792 6.284911 9.763007 44 Au 5.496362 6.480099 4.076515 45 Au 8.953313 15.630724 9.835378 46 Au 9.217749 15.673264 4.197033 47 Au 15.446773 8.025219 9.786417 48 Au 15.311308 7.880846 4.150226 49 Au 11.080960 5.336056 3.808440 50 S 10.471380 3.272060 4.749921 51 Au 11.079677 3.508433 6.992462 52 Au 10.509905 5.203039 10.208273 53 S 11.726839 3.443925 9.241495 54 Au 13.578907 13.275827 3.770754 55 S 15.598649 13.763914 4.815699 56 Au 15.087307 14.135827 7.064055 57 Au 13.930957 12.775375 10.298739 58 S 14.810149 14.712549 9.310453 59 Au 5.410237 11.386888 3.735584 60 S 3.945560 12.948477 4.709417 61 Au 3.841384 12.295793 6.947753 62 Au 5.551720 11.983591 10.227433 63 S 3.463099 11.770323 9.186033 64 Au 10.006971 10.061215 7.018195 65 C 2.823995 8.485458 3.689459 66 C 6.975026 3.489373 3.535693 67 C 2.954115 8.299370 10.358748 68 C 6.984865 3.277244 10.196399 69 C 2.255891 12.994553 9.824266 70 C 2.255198 12.780681 4.018786 71 C 7.686935 10.847956 1.275959 72 C 7.657639 10.895046 12.655182 73 C 5.649026 15.923338 10.229902 74 C 12.021980 16.892521 10.460737 75 C 12.252990 17.002493 3.786049 76 C 5.911883 15.907230 3.559537 77 C 11.913926 11.476247 1.373522 78 C 16.357914 15.308417 4.191037 79 C 16.463138 15.132369 9.987463 80 C 11.921626 11.532783 12.735993 81 C 17.324308 10.758120 10.301135 82 C 14.872524 4.753017 10.440078 83 C 14.930904 4.550533 3.808053 84 C 17.199441 10.635219 3.638544 85 C 10.487184 7.552431 1.352614 86 C 11.451858 1.908624 4.004651 87 C 11.197543 1.826557 9.935588 88 C 10.364054 7.570895 12.621034 89 H 2.441327 7.697509 3.026818 90 H 3.452777 9.188465 3.126082 91 H 1.979586 9.022634 4.146308 92 H 6.278339 3.351292 4.370721 93 H 7.925787 2.982895 3.752893 94 H 6.534451 3.066949 2.618883 95 H 2.436712 7.924789 11.256050 96 H 2.685265 7.678716 9.494414 97 H 2.669279 9.345765 10.176881 98 H 7.783277 2.607039 9.851838 99 H 6.092165 2.689654 10.458756 100 H 7.322546 3.852774 11.066460 101 H 2.296485 12.945286 10.918625 102 H 1.267266 12.660825 9.474148 103 H 2.463442 14.012116 9.478755 104 H 1.752616 11.864132 4.348102 105 H 2.346058 12.798239 2.925271 106 H 1.702830 13.670900 4.354271 107 H 7.115080 10.614365 0.360620 108 H 8.711178 10.470412 1.151416 109 H 7.706901 11.934924 1.443491 110 H 8.625809 10.992313 13.171125 111 H 7.544959 9.873617 12.265684 112 H 6.857002 11.115777 13.375924 113 H 5.977234 15.334137 11.094657 114 H 4.682948 15.548638 9.865407 115 H 5.561014 16.984664 10.506961 116 H 11.616428 17.456574 9.611276 117 H 13.071882 16.624181 10.274598 118 H 11.949525 17.499721 11.376215 119 H 11.986670 18.030577 3.498149 120 H 12.130665 16.326702 2.931395 121 H 13.289886 16.967830 4.147060 122 H 5.001267 15.321529 3.749281 123 H 5.784378 16.506917 2.644488 124 H 6.118086 16.571582 4.408011 125 H 12.881743 11.691096 0.908767 126 H 11.116298 11.564080 0.619312 127 H 11.920001 10.465051 1.801078 128 H 16.336480 15.265051 3.095937 129 H 17.400127 15.283340 4.544396 130 H 15.852312 16.215062 4.541589 131 H 16.674465 16.158537 9.651439 132 H 17.252463 14.448673 9.655896 133 H 16.373731 15.111635 11.080528 134 H 11.090704 10.827412 12.868023 135 H 11.529886 12.542352 12.550145 136 H 12.533047 11.526301 13.653997 137 H 17.482579 11.791230 9.959509 138 H 18.283646 10.323450 10.623565 139 H 16.608681 10.749204 11.131737 140 H 15.040973 4.545274 9.376013 141 H 14.210286 3.981256 10.857043 142 H 15.828798 4.744047 10.981379 143 H 14.866589 3.560942 4.284773 144 H 15.836874 4.595797 3.189089 145 H 14.040110 4.733130 3.190853 146 H 17.168732 11.714904 3.847302 147 H 17.789832 10.453704 2.725520 148 H 17.655058 10.100611 4.481400 149 H 10.967927 7.119641 0.459663 150 H 10.331174 8.624921 1.180154 151 H 9.520852 7.062168 1.531267 152 H 10.917159 1.616741 3.088911 153 H 11.441496 1.075914 4.719298 154 H 12.478051 2.207947 3.764966 155 H 11.812517 1.659207 10.832581 156 H 11.423317 1.053732 9.189746 157 H 10.135723 1.812139 10.203075 158 H 11.314890 7.990353 12.262193 159 H 10.551061 6.752645 13.331464 160 H 9.784099 8.352430 13.134573 ---------------------------------------------------------------------- Energy is -20.779418131 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.439 4.544 Dihedral: 7 39 9 40 -6.897 -5.496 Dihedral: 40 9 31 10 5.947 5.258 Dihedral: 10 31 23 28 -6.386 -5.341 Dihedral: 28 23 12 14 5.959 4.829 Dihedral: 14 12 6 13 -6.612 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 40 -18978.9618282 -0.0021287 0.009651 0.042872 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.585830Ha -20.4034197Ha 1.42E-02 37.7m 1 Ef -18978.580480Ha -20.3980700Ha 1.11E-02 37.8m 2 Ef -18978.587716Ha -20.4053056Ha 2.37E-03 37.8m 3 Ef -18978.587180Ha -20.4047699Ha 1.16E-03 37.9m 4 Ef -18978.587074Ha -20.4046644Ha 7.03E-04 37.9m 5 Ef -18978.587053Ha -20.4046431Ha 4.30E-04 38.0m 6 Ef -18978.587071Ha -20.4046605Ha 9.05E-05 38.0m 7 Ef -18978.587088Ha -20.4046783Ha 3.91E-05 38.0m 8 Ef -18978.587093Ha -20.4046827Ha 1.86E-05 38.1m 9 Ef -18978.587094Ha -20.4046840Ha 1.06E-05 38.1m 10 Ef -18978.587095Ha -20.4046848Ha 6.56E-06 38.2m 11 Ef -18978.587096Ha -20.4046856Ha 2.50E-06 38.2m 12 Ef -18978.587096Ha -20.4046860Ha 1.21E-06 38.3m 13 Ef -18978.587096Ha -20.4046862Ha 7.42E-07 38.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16850Ha -4.585eV Energy of Lowest Unoccupied Molecular Orbital: -0.11239Ha -3.058eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.743817 21.295914 17.773193 0.000299 0.001869 -0.000561 df S 14.441383 23.021032 21.424420 0.000682 0.000384 0.001530 df Au 15.956803 18.755663 8.634401 0.000937 -0.000574 -0.000072 df S 13.058048 18.714250 5.037581 -0.000488 0.000158 0.000754 df Au 18.011305 24.291554 13.274902 0.000992 -0.000580 0.001381 df Au 21.709353 26.670464 16.333645 0.001788 0.007127 -0.000348 df Au 13.705867 25.227582 10.064428 -0.006203 0.004127 -0.001478 df Au 14.737496 15.567090 13.145101 -0.000759 0.001589 -0.000345 df Au 10.720284 17.514279 16.310310 -0.008589 -0.000132 0.000700 df Au 15.882827 11.280469 10.085089 -0.003476 -0.006956 -0.001245 df Au 23.384634 22.514369 13.349612 -0.000115 0.000179 -0.001204 df Au 27.432315 20.214429 15.613893 -0.006548 -0.001946 0.002749 df Au 21.993654 26.897105 11.023998 -0.003527 -0.006918 -0.000736 df Au 27.164907 20.130753 10.305578 0.008032 0.001570 0.000266 df Au 13.481289 20.900480 13.181997 -0.001519 0.000148 -0.000293 df S 9.014738 15.662741 20.124447 0.000229 -0.000862 0.000990 df S 29.222795 19.068715 6.374798 0.000787 -0.000953 -0.000413 df Au 23.921570 17.054493 13.355921 -0.001331 0.000235 0.000406 df Au 21.809621 19.534284 17.879322 0.000753 -0.002533 0.000198 df S 24.522243 20.571836 21.467493 -0.000808 0.000736 -0.001010 df Au 20.219307 21.977068 8.765472 -0.000383 0.001233 0.000413 df S 21.801343 24.134656 4.956988 -0.002287 -0.002904 -0.006562 df Au 24.101635 12.584314 16.341410 0.005566 -0.006365 0.000138 df S 21.088067 31.228376 9.790491 -0.001518 0.000171 0.000632 df S 20.992106 28.939040 20.224487 -0.001181 -0.000227 0.001103 df Au 19.807565 13.382560 13.165499 0.000817 -0.000404 -0.000192 df S 26.512535 12.042107 20.164717 -0.001687 0.000727 0.001465 df Au 24.383991 12.382995 11.043435 -0.004737 0.007620 -0.001002 df S 28.540299 10.924662 9.746340 0.001475 0.001150 0.001542 df S 31.540586 18.492949 16.776368 -0.000370 -0.002612 -0.000463 df Au 15.880646 10.932259 15.413897 0.002291 0.006878 0.001643 df S 12.349104 8.256218 16.614299 -0.000767 0.000109 -0.000806 df S 13.881917 9.969019 6.201396 -0.000246 0.000357 0.000271 df S 13.752021 27.774664 6.251881 0.000205 0.000852 -0.001821 df Au 17.790406 16.021734 17.744922 -0.001872 0.000036 -0.000024 df S 17.526146 13.097635 21.311929 -0.000561 0.001807 0.001180 df Au 20.827629 16.646467 8.707843 0.001234 0.002192 -0.000472 df S 22.073299 13.914834 5.192436 -0.001011 0.000102 0.000503 df Au 13.411275 25.511117 15.431108 0.006082 -0.005780 0.001952 df Au 10.387979 17.395900 10.999984 0.009302 -0.000542 -0.000291 df S 7.092335 14.537502 9.562086 0.000050 -0.002516 0.001768 df S 12.933885 29.878707 16.709476 0.001001 0.000354 -0.001295 df Au 10.606154 11.887865 18.441222 -0.000551 -0.000380 0.001094 df Au 10.394773 12.254923 7.713804 -0.000956 -0.000133 -0.001816 df Au 16.920943 29.523360 18.580797 -0.000079 0.000635 0.000946 df Au 17.422027 29.601476 7.939910 0.000688 0.001167 -0.000451 df Au 29.175249 15.172751 18.485279 0.002717 0.000345 -0.000672 df Au 28.918229 14.898934 7.855286 0.000524 -0.000769 -0.001888 df Au 20.944698 10.091686 7.193559 -0.001361 -0.001706 0.000727 df S 19.773767 6.192903 8.984143 0.001767 0.000741 0.001809 df Au 20.935698 6.640524 13.215030 -0.000433 0.002213 -0.001142 df Au 19.857835 9.840386 19.294276 0.004688 -0.003369 -0.001512 df S 22.170031 6.524156 17.460141 -0.002791 0.002212 -0.000104 df Au 25.650469 25.088566 7.126056 0.010372 0.000641 0.004215 df S 29.472006 25.998627 9.107208 -0.005800 0.001551 -0.001056 df Au 28.506234 26.703956 13.347726 -0.000890 -0.000871 -0.000461 df Au 26.321443 24.129513 19.460897 0.000068 0.001728 -0.000893 df S 27.974038 27.807053 17.584496 0.000846 -0.001509 -0.001767 df Au 10.232112 21.508336 7.059641 0.000070 0.001146 0.000208 df S 7.465974 24.479504 8.909854 -0.001037 -0.000928 0.002882 df Au 7.265189 23.231300 13.129404 0.001836 -0.001295 0.000741 df Au 10.502847 22.647715 19.328886 -0.003925 -0.001952 -0.000947 df S 6.547599 22.230164 17.349476 0.002212 0.002781 -0.002382 df Au 18.908297 19.017938 13.259993 0.001328 -0.000159 -0.000062 df C 5.335117 16.040488 6.969670 0.000687 -0.000421 0.001182 df C 13.181208 6.596676 6.681497 0.001135 0.002212 -0.000604 df C 5.583142 15.685008 19.574834 0.002377 0.000575 0.000329 df C 13.207810 6.191905 19.268930 -0.000345 0.000450 -0.000917 df C 4.270695 24.556705 18.566322 -0.000168 -0.000006 -0.000255 df C 4.266019 24.146103 7.593112 0.000092 -0.000176 0.000065 df C 14.525750 20.500939 2.424196 -0.000827 -0.000716 0.001024 df C 14.465956 20.589831 23.903646 -0.000738 0.001997 -0.000999 df C 10.670472 30.086988 19.332592 0.000741 0.000047 -0.001061 df C 22.718628 31.922255 19.768691 -0.000580 -0.002124 0.000182 df C 23.159180 32.127265 7.154153 -0.000383 -0.000248 0.001002 df C 11.173275 30.056895 6.726078 0.001419 -0.001563 -0.000328 df C 22.520894 21.693701 2.608894 0.000543 0.000538 0.000583 df C 30.905025 28.922037 7.922152 -0.000755 -0.001275 0.000872 df C 31.107726 28.587592 18.875500 0.000349 0.000003 0.000039 df C 22.528012 21.794414 24.053573 0.001009 -0.000309 -0.000939 df C 32.737600 20.333526 19.469360 -0.000270 -0.000631 -0.001719 df C 28.106871 8.983092 19.728426 -0.001556 0.002140 0.000646 df C 28.211509 8.594884 7.192570 -0.000293 0.000628 0.001122 df C 32.501412 20.097121 6.876383 -0.002888 -0.000188 -0.000377 df C 19.815458 14.271602 2.571822 0.001570 -0.000563 0.001631 df C 21.642254 3.618804 7.570033 0.000175 -0.000084 0.000063 df C 21.156051 3.461068 18.774316 0.000020 0.000343 -0.000758 df C 19.584257 14.301985 23.835529 -0.000828 -0.001825 -0.001279 df H 4.614478 14.551831 5.717809 0.000206 -0.000488 -0.000133 df H 6.527097 17.360306 5.899573 0.000444 0.000960 -0.000980 df H 3.740270 17.060983 7.826707 -0.001291 0.000003 0.000248 df H 11.867862 6.333273 8.257497 -0.000710 0.000020 -0.001249 df H 14.973342 5.631347 7.085838 0.000257 -0.000976 0.000001 df H 12.339054 5.807705 4.954193 -0.000009 -0.003072 0.000922 df H 4.616408 14.962438 21.265129 -0.002383 0.000289 -0.000572 df H 5.076463 14.514117 17.943675 -0.000414 -0.001287 0.000518 df H 5.033956 17.659492 19.234945 0.000004 0.001291 -0.000046 df H 14.715796 4.922816 18.620524 0.000645 -0.000470 -0.000267 df H 11.520951 5.090339 19.772676 -0.000963 -0.000141 0.000002 df H 13.850702 7.280267 20.909265 -0.001154 -0.000122 0.001064 df H 4.336502 24.460738 20.636377 -0.000129 -0.000917 0.000235 df H 2.392674 23.950081 17.910538 -0.001733 -0.001473 0.000335 df H 4.672803 26.480261 17.912064 -0.000616 0.000853 -0.000676 df H 3.325420 22.406001 8.214111 -0.001497 -0.000661 0.000598 df H 4.428287 24.187327 5.525049 -0.000088 0.000743 -0.000576 df H 3.204527 25.818127 8.221775 0.000593 0.002404 -0.000537 df H 13.438589 20.073188 0.699098 0.000028 -0.001174 -0.002966 df H 16.459944 19.789965 2.180859 0.000654 -0.000720 -0.001458 df H 14.560437 22.552490 2.754112 -0.000225 0.002849 -0.001986 df H 16.291615 20.758085 24.878976 -0.000242 0.000317 0.001132 df H 14.245652 18.668255 23.153030 0.000931 -0.001871 0.001321 df H 12.950648 21.010147 25.260539 0.000149 0.000358 0.001874 df H 11.289030 28.967527 20.961412 0.000482 0.000734 0.000938 df H 8.844127 29.378615 18.647103 -0.000471 -0.000528 -0.000384 df H 10.508274 32.087760 19.866427 0.000326 0.000856 -0.000035 df H 21.953555 32.985973 18.164467 -0.001246 0.001007 0.000311 df H 24.705431 31.423759 19.421657 0.001177 -0.000901 -0.000003 df H 22.568263 33.072243 21.492002 0.001373 0.002030 -0.000376 df H 22.655191 34.064216 6.599307 -0.000876 0.000560 0.000146 df H 22.932820 30.847897 5.541584 -0.000654 0.000443 -0.000813 df H 25.119852 32.061889 7.833502 0.000970 -0.000258 0.000401 df H 9.445160 28.960954 7.080878 -0.000508 -0.000782 0.000198 df H 10.946001 31.195565 5.003164 -0.001925 0.001462 0.000411 df H 11.560330 31.309839 8.328250 0.000326 0.001314 -0.000544 df H 24.344385 22.112561 1.731796 -0.001613 0.000674 0.000750 df H 21.023512 21.840523 1.184267 0.000750 0.000893 0.001210 df H 22.534922 19.794531 3.423015 -0.001667 0.000040 -0.002242 df H 30.873174 28.841888 5.852669 0.000221 -0.000262 0.000571 df H 32.879028 28.915382 8.576676 0.001975 -0.001040 0.000026 df H 29.941384 30.632193 8.582137 0.000918 0.001072 -0.000141 df H 31.524372 30.523545 18.244017 -0.001073 0.002226 0.000019 df H 32.593179 27.286007 18.245855 0.001899 -0.000136 -0.000281 df H 30.946665 28.559749 20.943572 -0.000644 0.000510 0.000523 df H 20.959348 20.462949 24.313621 0.000242 -0.000493 0.001296 df H 21.791075 23.701154 23.686091 -0.000516 0.002558 0.001878 df H 23.687671 21.794871 25.782104 0.000065 -0.001277 0.002735 df H 33.038114 22.284350 18.825248 0.000322 0.001125 0.000241 df H 34.543545 19.511716 20.086120 0.001147 0.000257 0.000615 df H 31.384685 20.323546 21.035361 -0.000012 -0.000752 0.000275 df H 28.439070 8.594055 17.720311 -0.000299 -0.000532 -0.001199 df H 26.862975 7.517660 20.511213 0.000408 -0.001408 0.000700 df H 29.909100 8.981822 20.755626 0.000410 -0.001981 -0.000470 df H 28.083891 6.725108 8.091504 0.000915 -0.001121 0.000456 df H 29.922021 8.682110 6.023910 0.000160 0.000704 0.000304 df H 26.533727 8.949836 6.023370 -0.000872 -0.000247 -0.001490 df H 32.456569 22.138089 7.265351 0.000006 0.001447 0.000058 df H 33.607737 19.738977 5.153484 0.002261 0.001132 0.000379 df H 33.362626 19.089470 8.467030 0.000371 -0.001020 -0.000410 df H 20.714684 13.443712 0.888146 0.001061 0.000466 -0.001907 df H 19.523932 16.296486 2.240817 0.000366 -0.000133 -0.000780 df H 17.990899 13.346093 2.921276 -0.001643 -0.001434 -0.002283 df H 20.654055 3.054135 5.830956 -0.001292 -0.001287 -0.000604 df H 21.617763 2.034042 8.907761 -0.001509 -0.000613 0.000924 df H 23.586056 4.186917 7.124304 0.001173 -0.000051 -0.002209 df H 22.303877 3.126257 20.475248 0.001487 -0.001257 0.000452 df H 21.589480 1.988990 17.377806 0.001402 -0.001018 -0.000535 df H 19.143933 3.435446 19.271706 -0.000888 -0.000306 0.001920 df H 21.379415 15.082292 23.144562 0.001356 0.001862 0.001828 df H 19.939696 12.755836 25.175757 -0.000469 -0.000225 0.001680 df H 18.505023 15.784404 24.807186 -0.000174 -0.000821 0.000733 df binding energy -20.7814407Ha -565.49202eV -13040.811kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.9241634Ha Electrostatic = -5.0765105Ha Exchange-correlation = 7.2900653Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3767545Ha ===================== Total DFT-D energy = -18978.9638508Ha Total Energy Binding E Time Iter Ef -18978.963851Ha -20.7814407Ha 38.5m 15 Df binding energy extrapolated to T=0K -20.7814407 Ha -565.49202 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 41 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.860446 11.269313 9.405169 2 S 7.642051 12.182206 11.337315 3 Au 8.443977 9.925070 4.569128 4 S 6.910022 9.903155 2.665773 5 Au 9.531172 12.854537 7.024776 6 Au 11.488095 14.113402 8.643393 7 Au 7.252832 13.349861 5.325866 8 Au 7.798747 8.237749 6.956088 9 Au 5.672930 9.268157 8.631044 10 Au 8.404830 5.969367 5.336799 11 Au 12.374615 11.914091 7.064311 12 Au 14.516556 10.697015 8.262517 13 Au 11.638541 14.233335 5.833648 14 Au 14.375049 10.652736 5.453477 15 Au 7.133991 11.060058 6.975613 16 S 4.770394 8.288366 10.649399 17 S 15.464037 10.090729 3.373398 18 Au 12.658750 9.024849 7.067649 19 Au 11.541155 10.337098 9.461330 20 S 12.976612 10.886147 11.360108 21 Au 10.699596 11.629764 4.638488 22 S 11.536774 12.771510 2.623125 23 Au 12.754036 6.659332 8.647502 24 S 11.159324 16.525345 5.180905 25 S 11.108544 15.313881 10.702338 26 Au 10.481712 7.081746 6.966882 27 S 14.029829 6.372409 10.670709 28 Au 12.903452 6.552799 5.843934 29 S 15.102876 5.781082 5.157541 30 S 16.690559 9.786047 8.877672 31 Au 8.403676 5.785102 8.156683 32 S 6.534864 4.369002 8.791908 33 S 7.345994 5.275378 3.281637 34 S 7.277256 14.697719 3.308353 35 Au 9.414278 8.478337 9.390208 36 S 9.274437 6.930970 11.277787 37 Au 11.021507 8.808931 4.607992 38 S 11.680687 7.363413 2.747719 39 Au 7.096941 13.499902 8.165790 40 Au 5.497082 9.205514 5.820941 41 S 3.753102 7.692915 5.060038 42 S 6.844317 15.811131 8.842274 43 Au 5.612535 6.290787 9.758674 44 Au 5.500677 6.485026 4.081969 45 Au 8.954178 15.623089 9.832534 46 Au 9.219340 15.664426 4.201619 47 Au 15.438877 8.029074 9.781989 48 Au 15.302868 7.884177 4.156838 49 Au 11.083457 5.340291 3.806668 50 S 10.463827 3.277143 4.754204 51 Au 11.078694 3.514014 6.993093 52 Au 10.508314 5.207308 10.210091 53 S 11.731875 3.452434 9.239509 54 Au 13.573643 13.276297 3.770947 55 S 15.595914 13.757881 4.819327 56 Au 15.084850 14.131125 7.063312 57 Au 13.928708 12.768788 10.298263 58 S 14.803223 14.714859 9.305314 59 Au 5.414601 11.381721 3.735801 60 S 3.950823 12.953995 4.714891 61 Au 3.844572 12.293474 6.947781 62 Au 5.557867 11.984655 10.228406 63 S 3.464840 11.763696 9.180947 64 Au 10.005840 10.063859 7.016886 65 C 2.823222 8.488260 3.688191 66 C 6.975195 3.490811 3.535696 67 C 2.954471 8.300149 10.358556 68 C 6.989272 3.276615 10.196679 69 C 2.259954 12.994849 9.824875 70 C 2.257480 12.777568 4.018102 71 C 7.686696 10.848630 1.282829 72 C 7.655054 10.895669 12.649265 73 C 5.646570 15.921348 10.230367 74 C 12.022180 16.892530 10.461141 75 C 12.255310 17.001017 3.785815 76 C 5.912643 15.905424 3.559287 77 C 11.917544 11.479812 1.380567 78 C 16.354235 15.304883 4.192222 79 C 16.461500 15.127902 9.988484 80 C 11.921311 11.533107 12.728603 81 C 17.323992 10.760039 10.302741 82 C 14.873516 4.753648 10.439833 83 C 14.928887 4.548217 3.806144 84 C 17.199006 10.634938 3.638825 85 C 10.485889 7.552207 1.360950 86 C 11.452588 1.914989 4.005889 87 C 11.195300 1.831519 9.934940 88 C 10.363543 7.568284 12.613219 89 H 2.441877 7.700498 3.025734 90 H 3.453991 9.186678 3.121920 91 H 1.979266 9.028283 4.141715 92 H 6.280202 3.351424 4.369679 93 H 7.923551 2.979981 3.749664 94 H 6.529546 3.073305 2.621646 95 H 2.442898 7.917781 11.253022 96 H 2.686348 7.680540 9.495384 97 H 2.663855 9.345001 10.178694 98 H 7.787264 2.605042 9.853557 99 H 6.096625 2.693691 10.463250 100 H 7.329476 3.852551 11.064707 101 H 2.294778 12.944065 10.920300 102 H 1.266148 12.673837 9.477849 103 H 2.472741 14.012750 9.478656 104 H 1.759737 11.856745 4.346720 105 H 2.343349 12.799382 2.923730 106 H 1.695763 13.662364 4.350776 107 H 7.111395 10.622274 0.369947 108 H 8.710227 10.472399 1.154061 109 H 7.705051 11.934264 1.457413 110 H 8.621151 10.984706 13.165387 111 H 7.538475 9.878815 12.252056 112 H 6.853188 11.118091 13.367301 113 H 5.973897 15.328955 11.092302 114 H 4.680110 15.546493 9.867622 115 H 5.560739 16.980111 10.512860 116 H 11.617321 17.455425 9.612222 117 H 13.073551 16.628737 10.277498 118 H 11.942610 17.501077 11.373077 119 H 11.988611 18.026007 3.492203 120 H 12.135526 16.324004 2.932480 121 H 13.292853 16.966421 4.145311 122 H 4.998163 15.325477 3.747039 123 H 5.792374 16.507982 2.647560 124 H 6.117463 16.568454 4.407120 125 H 12.882494 11.701463 0.916427 126 H 11.125163 11.557507 0.626687 127 H 11.924967 10.474815 1.811381 128 H 16.337380 15.262470 3.097099 129 H 17.398832 15.301361 4.538581 130 H 15.844298 16.209858 4.541472 131 H 16.681979 16.152364 9.654318 132 H 17.247567 14.439133 9.655291 133 H 16.376270 15.113168 11.082861 134 H 11.091209 10.828526 12.866214 135 H 11.531340 12.542110 12.534140 136 H 12.534975 11.533349 13.643302 137 H 17.483017 11.792370 9.961892 138 H 18.279657 10.325156 10.629117 139 H 16.608060 10.754757 11.131434 140 H 15.049308 4.547778 9.377185 141 H 14.215274 3.978174 10.854066 142 H 15.827214 4.752975 10.983404 143 H 14.861355 3.558774 4.281839 144 H 15.834052 4.594375 3.187716 145 H 14.041043 4.736050 3.187430 146 H 17.175277 11.714972 3.844658 147 H 17.784448 10.445417 2.727106 148 H 17.654741 10.101713 4.480559 149 H 10.961739 7.114106 0.469987 150 H 10.331620 8.623729 1.185789 151 H 9.520374 7.062448 1.545872 152 H 10.929655 1.616179 3.085609 153 H 11.439628 1.076368 4.713784 154 H 12.481203 2.215621 3.770019 155 H 11.802703 1.654344 10.835035 156 H 11.424661 1.052528 9.195939 157 H 10.130533 1.817960 10.198148 158 H 11.313499 7.981205 12.247575 159 H 10.551633 6.750098 13.322437 160 H 9.792436 8.352747 13.127397 ---------------------------------------------------------------------- Energy is -20.781440731 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.427 4.544 Dihedral: 7 39 9 40 -6.939 -5.496 Dihedral: 40 9 31 10 5.945 5.258 Dihedral: 10 31 23 28 -6.415 -5.341 Dihedral: 28 23 12 14 5.959 4.829 Dihedral: 14 12 6 13 -6.688 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 41 -18978.9638508 -0.0020226 0.010372 0.038502 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.587246Ha -20.4048360Ha 1.42E-02 38.6m 1 Ef -18978.581708Ha -20.3992981Ha 1.11E-02 38.7m 2 Ef -18978.588962Ha -20.4065521Ha 2.36E-03 38.7m 3 Ef -18978.588394Ha -20.4059840Ha 1.13E-03 38.8m 4 Ef -18978.588296Ha -20.4058861Ha 7.02E-04 38.8m 5 Ef -18978.588275Ha -20.4058645Ha 4.52E-04 38.9m 6 Ef -18978.588291Ha -20.4058810Ha 9.00E-05 38.9m 7 Ef -18978.588309Ha -20.4058993Ha 3.79E-05 39.0m 8 Ef -18978.588313Ha -20.4059025Ha 1.72E-05 39.0m 9 Ef -18978.588314Ha -20.4059037Ha 1.04E-05 39.1m 10 Ef -18978.588315Ha -20.4059048Ha 6.30E-06 39.1m 11 Ef -18978.588316Ha -20.4059061Ha 2.18E-06 39.2m 12 Ef -18978.588317Ha -20.4059066Ha 9.42E-07 39.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16854Ha -4.586eV Energy of Lowest Unoccupied Molecular Orbital: -0.11202Ha -3.048eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.765856 21.307292 17.777758 0.000078 0.002104 0.000123 df S 14.464626 23.023951 21.413951 0.001681 -0.000030 0.000373 df Au 15.945020 18.717161 8.646673 0.000300 -0.000933 0.000222 df S 13.061469 18.698768 5.042643 -0.000108 -0.000077 0.001401 df Au 18.011062 24.307097 13.270165 0.000944 -0.000232 0.001041 df Au 21.718383 26.671883 16.334582 0.001805 0.007424 0.000201 df Au 13.702864 25.230956 10.073351 -0.006058 0.004275 -0.001549 df Au 14.735395 15.564088 13.137384 -0.000562 0.001650 -0.000859 df Au 10.715126 17.513423 16.302735 -0.008788 -0.000294 0.000832 df Au 15.892130 11.288697 10.080444 -0.003565 -0.006702 -0.001784 df Au 23.377321 22.507085 13.343067 -0.000127 -0.000322 -0.001218 df Au 27.431926 20.217081 15.614568 -0.006345 -0.001819 0.003106 df Au 22.003379 26.901096 11.023396 -0.003295 -0.006603 -0.001152 df Au 27.160930 20.135369 10.303948 0.008075 0.001538 -0.000069 df Au 13.497092 20.900100 13.187809 -0.000901 0.000249 -0.000203 df S 9.017052 15.659463 20.117088 0.000619 -0.002012 0.000601 df S 29.219859 19.065897 6.381281 0.000419 -0.001843 -0.000090 df Au 23.924183 17.048279 13.353192 -0.001424 -0.000123 0.000221 df Au 21.826862 19.514370 17.870711 0.001388 -0.002655 0.000308 df S 24.524370 20.552930 21.463601 -0.001035 0.000206 -0.001526 df Au 20.191390 21.962918 8.761974 -0.000599 0.001140 0.000042 df S 21.781137 24.122481 4.970777 -0.002113 -0.004321 -0.005889 df Au 24.099978 12.583600 16.341673 0.005902 -0.006305 0.000766 df S 21.081393 31.230953 9.786955 -0.002813 0.000080 0.000629 df S 20.988512 28.939180 20.218692 -0.002252 -0.000210 0.000425 df Au 19.803233 13.392581 13.171656 0.000594 0.000074 -0.000265 df S 26.506835 12.040970 20.157864 -0.001574 0.001216 0.000754 df Au 24.382619 12.378183 11.039198 -0.004381 0.007533 -0.001527 df S 28.539969 10.922417 9.744103 0.001554 0.001734 0.001486 df S 31.538800 18.491093 16.778874 -0.000676 -0.003212 -0.000813 df Au 15.876247 10.930528 15.418288 0.002007 0.006518 0.002249 df S 12.344243 8.257962 16.617092 -0.001518 0.001092 -0.000729 df S 13.878912 9.974164 6.210722 -0.000775 0.000985 0.000994 df S 13.756907 27.771717 6.263147 0.001506 0.001248 -0.000967 df Au 17.770678 16.032821 17.749862 -0.002346 -0.000293 0.000661 df S 17.510302 13.110078 21.302078 -0.000689 0.002543 -0.000079 df Au 20.849908 16.643270 8.719912 0.002019 0.001882 -0.000274 df S 22.082805 13.923221 5.198595 -0.001032 0.000382 0.001375 df Au 13.402059 25.515699 15.433499 0.005662 -0.005213 0.002309 df Au 10.382600 17.402238 10.994824 0.008599 -0.000920 -0.000880 df S 7.091860 14.542129 9.560470 0.000737 -0.002750 0.001719 df S 12.936903 29.879526 16.713364 0.002161 0.000105 -0.001271 df Au 10.619705 11.897063 18.433745 -0.000036 0.000068 0.000882 df Au 10.401623 12.263958 7.724086 -0.000449 -0.000033 -0.001662 df Au 16.921738 29.510090 18.575806 0.000058 0.000095 0.000760 df Au 17.424335 29.586032 7.947048 0.000574 0.000472 -0.000349 df Au 29.158935 15.177935 18.479786 0.002187 0.000365 -0.000831 df Au 28.903592 14.903735 7.867268 0.000073 -0.000315 -0.001675 df Au 20.952705 10.100100 7.193493 -0.000738 -0.000844 0.000179 df S 19.758069 6.199109 8.987882 0.000429 0.001101 0.002757 df Au 20.935256 6.644716 13.217880 -0.000293 0.002067 -0.000839 df Au 19.847182 9.851292 19.296287 0.003988 -0.002477 -0.000633 df S 22.182906 6.534541 17.458407 -0.001680 0.002812 -0.001456 df Au 25.627906 25.091372 7.123075 0.007877 0.000527 0.002792 df S 29.477143 25.985721 9.113258 -0.004733 0.000946 0.000865 df Au 28.503529 26.697957 13.346769 -0.000772 -0.000995 -0.000765 df Au 26.320929 24.116027 19.458206 -0.000027 0.000673 -0.000454 df S 27.961667 27.814708 17.579066 -0.000123 -0.000618 -0.003210 df Au 10.236103 21.496777 7.063144 0.000430 0.000304 -0.000186 df S 7.475113 24.491027 8.914419 -0.000055 -0.000040 0.004219 df Au 7.267267 23.229702 13.128781 0.001760 -0.001235 0.000565 df Au 10.517718 22.654901 19.328720 -0.002735 -0.001536 -0.000087 df S 6.545980 22.214290 17.345364 0.001795 0.001493 -0.003721 df Au 18.904623 19.022546 13.258151 0.001097 -0.000030 -0.000499 df C 5.332820 16.044679 6.965717 -0.000209 0.000158 0.000687 df C 13.179370 6.596906 6.681221 0.000688 0.000546 -0.001032 df C 5.581075 15.684566 19.575101 0.000507 0.000639 0.000672 df C 13.215022 6.190483 19.270622 -0.000389 -0.000594 -0.000226 df C 4.278098 24.556115 18.567832 -0.000457 -0.000472 -0.000162 df C 4.270773 24.141711 7.591434 -0.000383 0.000345 -0.000038 df C 14.525497 20.502301 2.433681 -0.000610 -0.000184 -0.001158 df C 14.462100 20.589294 23.895921 -0.000337 0.000845 0.000864 df C 10.665896 30.083872 19.334714 -0.000038 0.000713 -0.000439 df C 22.718629 31.924881 19.769939 0.000210 -0.000792 0.000587 df C 23.163008 32.125296 7.152466 0.000063 0.000478 0.000501 df C 11.173604 30.056326 6.725181 0.000267 -0.000549 -0.000838 df C 22.526506 21.698963 2.618041 -0.000279 0.000128 -0.000187 df C 30.899865 28.917062 7.922674 -0.000261 -0.001816 0.000965 df C 31.103485 28.580392 18.877590 0.000466 0.000568 0.000221 df C 22.527297 21.794916 24.043265 0.000746 0.000127 0.001023 df C 32.737558 20.336963 19.473936 0.000929 -0.000138 -0.000418 df C 28.111331 8.982634 19.728456 -0.001136 0.000276 0.000572 df C 28.209359 8.590701 7.187738 -0.000399 -0.000684 0.000288 df C 32.504016 20.095868 6.876157 -0.000840 0.000354 -0.000670 df C 19.812357 14.271630 2.583191 0.001147 -0.000658 -0.000272 df C 21.642132 3.629817 7.572034 -0.000442 -0.000044 -0.000105 df C 21.153481 3.469670 18.773921 0.000587 0.000384 -0.000322 df C 19.584130 14.299307 23.824992 -0.000417 -0.001009 0.000262 df H 4.614219 14.557154 5.715426 0.000628 0.000200 0.000221 df H 6.530074 17.354745 5.895127 0.000025 0.000194 -0.000528 df H 3.741618 17.070460 7.817459 -0.000806 -0.000255 -0.000160 df H 11.872604 6.336270 8.258352 0.000125 0.000374 -0.002195 df H 14.969125 5.629400 7.079843 -0.000359 -0.000774 0.000047 df H 12.330341 5.819264 4.957421 0.000429 -0.002487 0.002087 df H 4.626434 14.950502 21.260942 -0.001419 0.000667 -0.001892 df H 5.081366 14.518740 17.943611 0.000173 -0.000457 0.001657 df H 5.026460 17.655896 19.238798 -0.000056 0.000612 -0.000196 df H 14.720718 4.920138 18.623441 0.000498 -0.000303 0.000218 df H 11.530457 5.095717 19.781951 -0.000067 0.000575 -0.000232 df H 13.863708 7.281700 20.903878 -0.001357 -0.000567 0.000374 df H 4.333436 24.460537 20.638851 -0.000798 -0.000846 0.000452 df H 2.392120 23.975447 17.916559 -0.001481 -0.000634 0.000959 df H 4.692057 26.478136 17.912600 -0.000818 0.001233 -0.001005 df H 3.342783 22.394181 8.211134 -0.001655 -0.000639 0.000609 df H 4.423568 24.188088 5.522964 -0.000740 0.000947 -0.000519 df H 3.189939 25.800022 8.216236 0.000513 0.001573 -0.001275 df H 13.433789 20.089460 0.714575 0.000802 -0.000647 -0.001455 df H 16.457089 19.794218 2.186564 -0.000225 -0.000386 -0.001150 df H 14.557173 22.547113 2.782865 -0.000409 0.001647 -0.001968 df H 16.284055 20.742929 24.870535 -0.001468 0.000357 0.000199 df H 14.232107 18.680682 23.125843 0.001020 -0.000411 0.001153 df H 12.943908 21.013099 25.245627 0.000478 0.000116 0.001535 df H 11.284479 28.957187 20.955168 0.000186 0.001136 0.000079 df H 8.840450 29.376366 18.650983 -0.000100 -0.000479 0.000130 df H 10.505746 32.078886 19.877931 0.000369 -0.000235 -0.000143 df H 21.955268 32.980288 18.164552 -0.000846 0.000183 0.001368 df H 24.705371 31.431549 19.427033 0.000649 -0.000528 -0.000071 df H 22.556471 33.074162 21.487365 0.001318 0.001327 -0.001655 df H 22.661171 34.056317 6.587611 -0.000571 -0.000525 0.000230 df H 22.940389 30.841538 5.545744 -0.000425 0.000984 -0.000181 df H 25.122864 32.060423 7.830258 0.000731 -0.000287 -0.000119 df H 9.442210 28.967949 7.076144 -0.000184 -0.000225 0.000342 df H 10.959582 31.197438 5.007581 -0.001740 0.000836 0.001642 df H 11.560881 31.301334 8.328476 0.000218 0.000359 -0.001567 df H 24.348066 22.129174 1.743888 -0.001867 0.000596 0.000568 df H 21.037319 21.826693 1.190935 0.002262 0.000526 0.002371 df H 22.547996 19.810199 3.442418 -0.002044 0.002024 -0.002318 df H 30.874454 28.838589 5.853594 0.000824 -0.000022 0.000803 df H 32.874407 28.947847 8.567008 0.001292 0.000234 -0.000936 df H 29.924527 30.619774 8.582375 0.001369 0.000913 0.000039 df H 31.540662 30.510459 18.249408 -0.000766 0.001444 0.000675 df H 32.579576 27.268859 18.245350 0.002003 -0.000111 -0.000445 df H 30.952233 28.561630 20.946953 -0.000074 0.001012 0.000711 df H 20.960222 20.465758 24.309562 0.000711 -0.000156 0.001081 df H 21.794884 23.696869 23.654117 -0.000150 0.001977 0.001677 df H 23.688628 21.809696 25.765078 -0.000570 -0.001246 0.001408 df H 33.038753 22.284221 18.828620 0.000090 0.000307 0.000730 df H 34.536463 19.515936 20.096455 -0.000245 0.000953 0.000338 df H 31.381957 20.332679 21.032833 0.000823 -0.000588 -0.000687 df H 28.452435 8.603366 17.723749 -0.000493 -0.000060 -0.000063 df H 26.871826 7.514294 20.504884 0.000918 -0.000823 0.000322 df H 29.907249 8.998473 20.760118 -0.000459 -0.001592 -0.001037 df H 28.073797 6.723084 8.084693 0.000875 -0.000527 0.000153 df H 29.917788 8.678119 6.020621 -0.000664 0.000809 0.000666 df H 26.536706 8.956824 6.020541 0.000083 -0.000173 -0.000855 df H 32.465973 22.135293 7.260139 0.000283 0.000654 0.000093 df H 33.599092 19.724783 5.155585 0.001140 0.001283 0.001735 df H 33.358800 19.091796 8.467036 -0.000340 -0.000329 -0.001431 df H 20.700796 13.434169 0.904136 0.000380 0.000887 -0.000696 df H 19.523763 16.294286 2.250382 0.000570 -0.000781 -0.000456 df H 17.993089 13.348208 2.952250 -0.000884 -0.001303 -0.002169 df H 20.678331 3.053414 5.824742 -0.000343 -0.002007 -0.000087 df H 21.617176 2.035980 8.897212 -0.001485 -0.000637 0.000075 df H 23.588238 4.202145 7.137709 0.001476 -0.000229 -0.002510 df H 22.284311 3.117708 20.480307 0.000766 -0.002158 -0.000303 df H 21.589513 1.988910 17.388796 0.001394 -0.001139 0.000339 df H 19.137469 3.448426 19.258656 -0.001095 -0.000541 0.002063 df H 21.375267 15.062761 23.115051 0.000291 0.001180 0.001775 df H 19.941502 12.751710 25.160013 -0.000285 0.000265 0.001283 df H 18.521123 15.787188 24.796848 0.000462 -0.001811 -0.000024 df binding energy -20.7832388Ha -565.54094eV -13041.940kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.9566308Ha Electrostatic = -5.0532012Ha Exchange-correlation = 7.2980031Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3773322Ha ===================== Total DFT-D energy = -18978.9656489Ha Total Energy Binding E Time Iter Ef -18978.965649Ha -20.7832388Ha 39.4m 14 Df binding energy extrapolated to T=0K -20.7832388 Ha -565.54094 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 42 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.872109 11.275333 9.407585 2 S 7.654350 12.183750 11.331775 3 Au 8.437741 9.904695 4.575622 4 S 6.911832 9.894962 2.668451 5 Au 9.531044 12.862762 7.022269 6 Au 11.492873 14.114152 8.643889 7 Au 7.251243 13.351647 5.330588 8 Au 7.797635 8.236161 6.952004 9 Au 5.670200 9.267704 8.627036 10 Au 8.409753 5.973721 5.334341 11 Au 12.370746 11.910236 7.060847 12 Au 14.516350 10.698419 8.262873 13 Au 11.643687 14.235447 5.833330 14 Au 14.372945 10.655178 5.452615 15 Au 7.142353 11.059856 6.978688 16 S 4.771618 8.286631 10.645505 17 S 15.462483 10.089238 3.376829 18 Au 12.660132 9.021561 7.066205 19 Au 11.550278 10.326560 9.456773 20 S 12.977738 10.876142 11.358048 21 Au 10.684824 11.622276 4.636637 22 S 11.526081 12.765067 2.630422 23 Au 12.753159 6.658954 8.647641 24 S 11.155793 16.526708 5.179034 25 S 11.106642 15.313955 10.699271 26 Au 10.479420 7.087049 6.970140 27 S 14.026813 6.371807 10.667082 28 Au 12.902726 6.550252 5.841692 29 S 15.102701 5.779894 5.156357 30 S 16.689614 9.785065 8.878998 31 Au 8.401348 5.784186 8.159007 32 S 6.532292 4.369925 8.793386 33 S 7.344404 5.278100 3.286573 34 S 7.279842 14.696160 3.314315 35 Au 9.403838 8.484204 9.392822 36 S 9.266053 6.937555 11.272574 37 Au 11.033296 8.807239 4.614379 38 S 11.685717 7.367851 2.750978 39 Au 7.092064 13.502327 8.167056 40 Au 5.494235 9.208868 5.818210 41 S 3.752851 7.695363 5.059183 42 S 6.845914 15.811564 8.844331 43 Au 5.619706 6.295655 9.754718 44 Au 5.504302 6.489807 4.087411 45 Au 8.954598 15.616067 9.829893 46 Au 9.220561 15.656254 4.205397 47 Au 15.430244 8.031818 9.779082 48 Au 15.295122 7.886717 4.163179 49 Au 11.087694 5.344743 3.806633 50 S 10.455520 3.280427 4.756182 51 Au 11.078460 3.516232 6.994601 52 Au 10.502676 5.213079 10.211156 53 S 11.738689 3.457930 9.238591 54 Au 13.561704 13.277782 3.769369 55 S 15.598632 13.751052 4.822528 56 Au 15.083418 14.127950 7.062806 57 Au 13.928436 12.761652 10.296839 58 S 14.796677 14.718910 9.302441 59 Au 5.416712 11.375605 3.737655 60 S 3.955659 12.960093 4.717308 61 Au 3.845672 12.292629 6.947452 62 Au 5.565737 11.988457 10.228318 63 S 3.463984 11.755296 9.178771 64 Au 10.003896 10.066298 7.015911 65 C 2.822007 8.490478 3.686099 66 C 6.974222 3.490932 3.535550 67 C 2.953378 8.299915 10.358697 68 C 6.993089 3.275863 10.197574 69 C 2.263872 12.994536 9.825673 70 C 2.259996 12.775243 4.017214 71 C 7.686562 10.849350 1.287848 72 C 7.653014 10.895385 12.645177 73 C 5.644149 15.919700 10.231490 74 C 12.022181 16.893919 10.461801 75 C 12.257336 16.999974 3.784922 76 C 5.912816 15.905123 3.558813 77 C 11.920514 11.482597 1.385408 78 C 16.351504 15.302250 4.192498 79 C 16.459256 15.124092 9.989590 80 C 11.920932 11.533373 12.723148 81 C 17.323969 10.761857 10.305163 82 C 14.875876 4.753405 10.439849 83 C 14.927750 4.546003 3.803587 84 C 17.200384 10.634275 3.638705 85 C 10.484248 7.552221 1.366966 86 C 11.452523 1.920817 4.006948 87 C 11.193940 1.836070 9.934731 88 C 10.363475 7.566867 12.607643 89 H 2.441739 7.703314 3.024473 90 H 3.455566 9.183736 3.119567 91 H 1.979979 9.033299 4.136821 92 H 6.282711 3.353010 4.370132 93 H 7.921320 2.978950 3.746492 94 H 6.524935 3.079422 2.623354 95 H 2.448203 7.911465 11.250806 96 H 2.688943 7.682986 9.495350 97 H 2.659888 9.343098 10.180733 98 H 7.789869 2.603625 9.855100 99 H 6.101655 2.696537 10.468158 100 H 7.336359 3.853310 11.061856 101 H 2.293156 12.943958 10.921610 102 H 1.265855 12.687260 9.481035 103 H 2.482930 14.011626 9.478939 104 H 1.768925 11.850490 4.345145 105 H 2.340851 12.799785 2.922627 106 H 1.688043 13.652784 4.347845 107 H 7.108855 10.630885 0.378137 108 H 8.708716 10.474649 1.157080 109 H 7.703324 11.931418 1.472629 110 H 8.617151 10.976686 13.160920 111 H 7.531307 9.885391 12.237669 112 H 6.849621 11.119653 13.359410 113 H 5.971489 15.323484 11.088997 114 H 4.678165 15.545304 9.869675 115 H 5.559402 16.975415 10.518948 116 H 11.618227 17.452417 9.612267 117 H 13.073520 16.632859 10.280343 118 H 11.936370 17.502093 11.370624 119 H 11.991775 18.021827 3.486014 120 H 12.139531 16.320639 2.934681 121 H 13.294447 16.965645 4.143594 122 H 4.996602 15.329178 3.744534 123 H 5.799561 16.508973 2.649898 124 H 6.117755 16.563953 4.407240 125 H 12.884442 11.710254 0.922826 126 H 11.132470 11.550189 0.630216 127 H 11.931885 10.483106 1.821649 128 H 16.338057 15.260724 3.097589 129 H 17.396387 15.318541 4.533465 130 H 15.835378 16.203287 4.541597 131 H 16.690600 16.145439 9.657171 132 H 17.240369 14.430059 9.655023 133 H 16.379216 15.114164 11.084650 134 H 11.091672 10.830013 12.864066 135 H 11.533356 12.539843 12.517219 136 H 12.535482 11.541194 13.634292 137 H 17.483355 11.792302 9.963676 138 H 18.275909 10.327389 10.634586 139 H 16.606616 10.759590 11.130096 140 H 15.056380 4.552705 9.379004 141 H 14.219958 3.976393 10.850717 142 H 15.826234 4.761787 10.985782 143 H 14.856014 3.557703 4.278235 144 H 15.831812 4.592263 3.185976 145 H 14.042620 4.739747 3.185933 146 H 17.180253 11.713493 3.841900 147 H 17.779874 10.437906 2.728218 148 H 17.652717 10.102943 4.480562 149 H 10.954390 7.109056 0.478448 150 H 10.331531 8.622565 1.190851 151 H 9.521533 7.063567 1.562263 152 H 10.942501 1.615797 3.082321 153 H 11.439317 1.077394 4.708202 154 H 12.482358 2.223679 3.777113 155 H 11.792350 1.649820 10.837712 156 H 11.424678 1.052486 9.201754 157 H 10.127112 1.824828 10.191242 158 H 11.311304 7.970870 12.231958 159 H 10.552589 6.747914 13.314106 160 H 9.800956 8.354220 13.121927 ---------------------------------------------------------------------- Energy is -20.783238808 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.479 4.544 Dihedral: 7 39 9 40 -7.040 -5.496 Dihedral: 40 9 31 10 6.077 5.258 Dihedral: 10 31 23 28 -6.525 -5.341 Dihedral: 28 23 12 14 6.019 4.829 Dihedral: 14 12 6 13 -6.725 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 42 -18978.9656489 -0.0017981 0.007877 0.034865 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.588545Ha -20.4061348Ha 1.42E-02 39.5m 1 Ef -18978.582850Ha -20.4004399Ha 1.11E-02 39.6m 2 Ef -18978.590135Ha -20.4077254Ha 2.37E-03 39.6m 3 Ef -18978.589545Ha -20.4071353Ha 1.12E-03 39.7m 4 Ef -18978.589449Ha -20.4070390Ha 7.10E-04 39.7m 5 Ef -18978.589426Ha -20.4070156Ha 4.61E-04 39.7m 6 Ef -18978.589441Ha -20.4070308Ha 8.93E-05 39.8m 7 Ef -18978.589460Ha -20.4070495Ha 3.76E-05 39.8m 8 Ef -18978.589462Ha -20.4070524Ha 1.68E-05 39.9m 9 Ef -18978.589464Ha -20.4070536Ha 1.04E-05 39.9m 10 Ef -18978.589465Ha -20.4070552Ha 4.61E-06 40.0m 11 Ef -18978.589466Ha -20.4070563Ha 1.90E-06 40.0m 12 Ef -18978.589467Ha -20.4070567Ha 8.42E-07 40.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16858Ha -4.587eV Energy of Lowest Unoccupied Molecular Orbital: -0.11169Ha -3.039eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.786429 21.316872 17.781319 -0.000004 0.002209 0.000595 df S 14.482225 23.026927 21.404668 0.001979 -0.000462 -0.000706 df Au 15.933374 18.682296 8.656947 -0.000290 -0.001301 0.000563 df S 13.063043 18.685634 5.044521 0.000323 -0.000073 0.001441 df Au 18.009442 24.321620 13.264708 0.000710 0.000131 0.000662 df Au 21.728431 26.672162 16.336108 0.001895 0.007642 0.000613 df Au 13.700329 25.234789 10.081717 -0.005869 0.004429 -0.001503 df Au 14.733851 15.558831 13.132051 -0.000215 0.001388 -0.001225 df Au 10.712081 17.513125 16.296365 -0.008908 -0.000445 0.000876 df Au 15.902706 11.296961 10.077700 -0.003436 -0.006296 -0.001700 df Au 23.371863 22.501770 13.339792 0.000055 -0.000773 -0.001048 df Au 27.430190 20.217327 15.609140 -0.006659 -0.001811 0.002886 df Au 22.009831 26.905015 11.025875 -0.003191 -0.006450 -0.001436 df Au 27.157662 20.139757 10.301577 0.008124 0.001453 -0.000260 df Au 13.511872 20.899711 13.193136 -0.000304 0.000431 -0.000102 df S 9.017880 15.659878 20.110595 0.000721 -0.002506 0.000433 df S 29.216879 19.066118 6.386684 -0.000014 -0.002133 0.000057 df Au 23.928789 17.043047 13.350757 -0.001162 -0.000309 0.000162 df Au 21.841322 19.498469 17.862818 0.001749 -0.002740 0.000197 df S 24.529003 20.536986 21.462869 -0.001117 -0.000052 -0.001512 df Au 20.166089 21.950197 8.760386 -0.000687 0.001265 -0.000407 df S 21.765340 24.118588 4.992967 -0.001192 -0.003871 -0.002935 df Au 24.096691 12.584031 16.341911 0.006122 -0.006136 0.001121 df S 21.080313 31.233681 9.782902 -0.003117 0.000189 0.000447 df S 20.989251 28.939579 20.213461 -0.002540 -0.000092 -0.000009 df Au 19.798479 13.401155 13.177344 0.000176 0.000416 -0.000320 df S 26.503152 12.036667 20.150904 -0.001133 0.001162 0.000010 df Au 24.382015 12.372770 11.039006 -0.004012 0.007493 -0.001796 df S 28.537001 10.916465 9.740229 0.001267 0.001530 0.000998 df S 31.539002 18.493710 16.782584 -0.000277 -0.002871 -0.000909 df Au 15.870092 10.928769 15.417348 0.001746 0.006433 0.002436 df S 12.342341 8.256903 16.620618 -0.001810 0.001534 -0.000414 df S 13.877143 9.977025 6.216855 -0.001001 0.001166 0.001099 df S 13.758448 27.767289 6.273484 0.002304 0.001383 -0.000283 df Au 17.753952 16.043199 17.752861 -0.002740 -0.000434 0.001032 df S 17.497387 13.117575 21.293853 -0.000356 0.002442 -0.001298 df Au 20.868843 16.638980 8.730601 0.002695 0.001615 -0.000040 df S 22.093050 13.929010 5.201625 -0.000999 0.000414 0.001875 df Au 13.395647 25.521355 15.431078 0.005495 -0.004872 0.002326 df Au 10.377215 17.407234 10.993240 0.007943 -0.001291 -0.001277 df S 7.089003 14.551196 9.556767 0.000845 -0.002278 0.001201 df S 12.935628 29.880590 16.718625 0.002511 -0.000056 -0.000900 df Au 10.631515 11.904150 18.426718 0.000422 0.000236 0.000598 df Au 10.406952 12.272276 7.734793 -0.000162 0.000057 -0.001429 df Au 16.921726 29.498799 18.571130 -0.000008 -0.000279 0.000534 df Au 17.426000 29.572555 7.953105 0.000295 -0.000137 -0.000350 df Au 29.141893 15.181822 18.477042 0.001295 -0.000116 -0.000630 df Au 28.890853 14.907085 7.879314 -0.000236 -0.000084 -0.001395 df Au 20.961134 10.107740 7.195609 -0.000197 -0.000073 -0.000123 df S 19.745476 6.202405 8.987688 -0.000393 0.000929 0.002728 df Au 20.935545 6.645330 13.221734 -0.000105 0.001975 -0.000282 df Au 19.831942 9.863989 19.296925 0.002592 -0.000837 0.000458 df S 22.194616 6.538843 17.459071 -0.000601 0.002122 -0.002360 df Au 25.597756 25.093798 7.118499 0.003371 -0.000030 0.000512 df S 29.488072 25.974497 9.117233 -0.002367 0.000754 0.002573 df Au 28.501697 26.693854 13.346601 -0.000775 -0.001092 -0.000917 df Au 26.321804 24.103958 19.454405 -0.000065 -0.000087 -0.000259 df S 27.952586 27.821726 17.578258 -0.000383 0.000150 -0.003760 df Au 10.237563 21.486446 7.068694 0.000476 -0.000140 -0.000161 df S 7.481775 24.499903 8.913115 0.000439 0.000428 0.004383 df Au 7.266920 23.229996 13.127782 0.001734 -0.001065 0.000214 df Au 10.533949 22.664164 19.326559 -0.001178 -0.000994 0.000715 df S 6.541783 22.199762 17.346847 0.000801 0.000464 -0.003952 df Au 18.899939 19.026725 13.257442 0.000712 0.000121 -0.000733 df C 5.330967 16.047844 6.960301 -0.000800 0.000553 0.000231 df C 13.176009 6.596124 6.682081 0.000235 -0.001073 -0.001139 df C 5.578083 15.682558 19.574682 -0.001248 0.000637 0.000736 df C 13.221890 6.189977 19.273137 -0.000354 -0.001272 0.000327 df C 4.285216 24.555568 18.569720 -0.000761 -0.000622 -0.000206 df C 4.275718 24.137809 7.589503 -0.000818 0.000716 0.000012 df C 14.525712 20.503661 2.443050 -0.000234 0.000612 -0.002983 df C 14.458608 20.587889 23.888505 -0.000007 -0.000475 0.002401 df C 10.661823 30.080190 19.337864 -0.000547 0.001071 0.000028 df C 22.717916 31.928876 19.770440 0.000875 0.000548 0.000718 df C 23.166334 32.122986 7.149621 0.000349 0.000914 0.000077 df C 11.173705 30.057384 6.725271 -0.000903 0.000479 -0.000995 df C 22.532040 21.703616 2.625332 -0.000631 -0.000368 -0.001231 df C 30.895982 28.914820 7.921405 0.000461 -0.001632 0.000966 df C 31.098695 28.573599 18.879587 0.000588 0.000990 0.000215 df C 22.526142 21.795108 24.033327 0.000183 0.000788 0.002655 df C 32.736457 20.340173 19.479266 0.001673 0.000172 0.000609 df C 28.117968 8.981982 19.728153 -0.000629 -0.001439 0.000273 df C 28.208279 8.587994 7.182114 -0.000414 -0.001454 -0.000307 df C 32.507957 20.093637 6.876483 0.001177 0.000883 -0.000641 df C 19.808431 14.272385 2.593182 0.000217 -0.000754 -0.001996 df C 21.641894 3.639384 7.573762 -0.000735 -0.000081 -0.000322 df C 21.151270 3.476753 18.774138 0.000811 0.000151 0.000218 df C 19.584808 14.297917 23.815903 0.000206 -0.000084 0.001638 df H 4.612535 14.561161 5.712392 0.000948 0.000745 0.000556 df H 6.533653 17.349232 5.892107 -0.000422 -0.000654 0.000241 df H 3.745200 17.078637 7.809697 -0.000133 -0.000622 -0.000419 df H 11.876494 6.339562 8.262850 0.000722 0.000740 -0.002621 df H 14.965926 5.629814 7.073938 -0.000733 -0.000425 0.000095 df H 12.322046 5.832680 4.957484 0.000756 -0.001890 0.002529 df H 4.636890 14.939052 21.259692 -0.000610 0.000992 -0.002592 df H 5.086404 14.523016 17.940501 0.000730 0.000268 0.002390 df H 5.020813 17.651629 19.243097 0.000114 -0.000054 -0.000292 df H 14.724018 4.918593 18.624970 0.000175 -0.000004 0.000549 df H 11.539381 5.099804 19.790720 0.000578 0.001020 -0.000494 df H 13.877330 7.284627 20.898689 -0.001505 -0.000882 -0.000322 df H 4.332095 24.461415 20.640614 -0.001205 -0.000781 0.000293 df H 2.393827 23.999224 17.920438 -0.000953 0.000090 0.001465 df H 4.713192 26.473341 17.913845 -0.001033 0.000923 -0.001091 df H 3.363332 22.383713 8.208129 -0.001383 -0.000103 0.000488 df H 4.420768 24.187430 5.521567 -0.001143 0.001014 -0.000168 df H 3.176054 25.781413 8.213081 0.000468 0.000720 -0.001854 df H 13.428811 20.105277 0.729805 0.001406 -0.000305 -0.000044 df H 16.454637 19.798342 2.193116 -0.001130 -0.000021 -0.000806 df H 14.554389 22.540162 2.813192 -0.000618 0.000037 -0.001917 df H 16.278504 20.728406 24.862726 -0.002157 0.000456 -0.000380 df H 14.217750 18.692851 23.098136 0.001040 0.001017 0.000949 df H 12.936998 21.015698 25.231112 0.000617 0.000002 0.001224 df H 11.280977 28.945864 20.949569 0.000009 0.001456 -0.000772 df H 8.837816 29.375113 18.653503 0.000415 -0.000344 0.000477 df H 10.502946 32.070809 19.888467 0.000370 -0.000998 -0.000337 df H 21.957011 32.974228 18.161896 -0.000453 -0.000673 0.002153 df H 24.703778 31.438527 19.432422 -0.000094 -0.000316 -0.000099 df H 22.544352 33.074136 21.485410 0.001287 0.000608 -0.002435 df H 22.667478 34.049671 6.576799 -0.000262 -0.001303 0.000385 df H 22.947088 30.833673 5.549702 -0.000275 0.001395 0.000493 df H 25.123978 32.059466 7.828290 0.000204 -0.000282 -0.000467 df H 9.440653 28.973947 7.070913 0.000312 0.000189 0.000414 df H 10.973898 31.198059 5.009293 -0.001563 0.000276 0.002288 df H 11.562110 31.292998 8.331643 0.000202 -0.000498 -0.002233 df H 24.354273 22.142135 1.752822 -0.001388 0.000424 0.000024 df H 21.047272 21.813953 1.192355 0.002574 0.000267 0.002038 df H 22.564711 19.822154 3.463782 -0.002077 0.002528 -0.001819 df H 30.874137 28.835470 5.853023 0.001211 0.000042 0.001045 df H 32.868228 28.976259 8.560053 0.000320 0.000983 -0.001692 df H 29.905268 30.605623 8.583151 0.001758 0.000385 0.000188 df H 31.556579 30.496685 18.253318 -0.000504 0.000521 0.001262 df H 32.562435 27.252034 18.245152 0.001484 0.000293 -0.000420 df H 30.957011 28.561693 20.949143 0.000385 0.001342 0.000545 df H 20.960322 20.468433 24.304591 0.001115 0.000225 0.000837 df H 21.798926 23.690465 23.621308 0.000391 0.000937 0.001521 df H 23.689524 21.825082 25.748810 -0.000986 -0.001233 0.000184 df H 33.038923 22.283054 18.829791 -0.000157 -0.000522 0.000929 df H 34.530264 19.518791 20.105341 -0.001170 0.001395 0.000042 df H 31.377429 20.341130 21.031297 0.001412 -0.000493 -0.001517 df H 28.464828 8.613834 17.726456 -0.000886 0.000553 0.001106 df H 26.878735 7.513971 20.498490 0.001169 -0.000120 0.000009 df H 29.907195 9.015269 20.766166 -0.001087 -0.001087 -0.001364 df H 28.063512 6.723434 8.078623 0.000805 0.000198 -0.000039 df H 29.915508 8.673125 6.016309 -0.001216 0.000839 0.000914 df H 26.539061 8.964192 6.019317 0.000972 -0.000115 0.000004 df H 32.472980 22.131427 7.254800 0.000318 -0.000199 0.000102 df H 33.590192 19.710573 5.155181 0.000199 0.001419 0.002507 df H 33.354954 19.093551 8.469679 -0.000982 0.000249 -0.002120 df H 20.687220 13.424551 0.918831 -0.000011 0.001181 0.000373 df H 19.522772 16.293305 2.259351 0.000719 -0.001295 -0.000150 df H 17.996371 13.351463 2.985277 0.000188 -0.001015 -0.002013 df H 20.700928 3.055663 5.818796 0.000466 -0.002367 0.000568 df H 21.618539 2.039008 8.888183 -0.001322 -0.000359 -0.000770 df H 23.587435 4.218615 7.154613 0.000934 -0.000458 -0.002417 df H 22.265370 3.112948 20.485819 0.000113 -0.002586 -0.001163 df H 21.587764 1.991118 17.397498 0.001186 -0.000789 0.001166 df H 19.133229 3.463527 19.242616 -0.000495 -0.000551 0.001831 df H 21.371298 15.042774 23.084308 -0.000716 0.000507 0.001646 df H 19.943348 12.747257 25.144886 -0.000160 0.000466 0.000878 df H 18.535694 15.791871 24.787611 0.000770 -0.002390 -0.000477 df binding energy -20.7849101Ha -565.58642eV -13042.988kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.9636492Ha Electrostatic = -5.0554549Ha Exchange-correlation = 7.3061251Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3778534Ha ===================== Total DFT-D energy = -18978.9673202Ha Total Energy Binding E Time Iter Ef -18978.967320Ha -20.7849101Ha 40.3m 14 Df binding energy extrapolated to T=0K -20.7849101 Ha -565.58642 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 43 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.882996 11.280403 9.409469 2 S 7.663664 12.185325 11.326862 3 Au 8.431578 9.886245 4.581059 4 S 6.912665 9.888011 2.669445 5 Au 9.530186 12.870447 7.019381 6 Au 11.498191 14.114300 8.644696 7 Au 7.249902 13.353675 5.335015 8 Au 7.796818 8.233379 6.949182 9 Au 5.668589 9.267547 8.623665 10 Au 8.415349 5.978094 5.332889 11 Au 12.367857 11.907424 7.059114 12 Au 14.515432 10.698549 8.260001 13 Au 11.647101 14.237521 5.834642 14 Au 14.371216 10.657500 5.451360 15 Au 7.150175 11.059651 6.981507 16 S 4.772057 8.286851 10.642068 17 S 15.460907 10.089355 3.379688 18 Au 12.662570 9.018792 7.064916 19 Au 11.557930 10.318146 9.452596 20 S 12.980190 10.867705 11.357661 21 Au 10.671435 11.615544 4.635796 22 S 11.517722 12.763007 2.642164 23 Au 12.751420 6.659182 8.647767 24 S 11.155221 16.528152 5.176889 25 S 11.107033 15.314166 10.696503 26 Au 10.476904 7.091586 6.973150 27 S 14.024864 6.369530 10.663399 28 Au 12.902407 6.547388 5.841591 29 S 15.101131 5.776745 5.154307 30 S 16.689721 9.786450 8.880961 31 Au 8.398091 5.783255 8.158509 32 S 6.531286 4.369365 8.795252 33 S 7.343468 5.279614 3.289818 34 S 7.280657 14.693816 3.319785 35 Au 9.394987 8.489695 9.394409 36 S 9.259219 6.941522 11.268222 37 Au 11.043316 8.804969 4.620035 38 S 11.691138 7.370915 2.752581 39 Au 7.088671 13.505320 8.165775 40 Au 5.491386 9.211512 5.817372 41 S 3.751339 7.700161 5.057223 42 S 6.845240 15.812127 8.847115 43 Au 5.625956 6.299405 9.750999 44 Au 5.507122 6.494209 4.093076 45 Au 8.954592 15.610092 9.827419 46 Au 9.221442 15.649122 4.208602 47 Au 15.421226 8.033874 9.777629 48 Au 15.288381 7.888490 4.169553 49 Au 11.092155 5.348786 3.807752 50 S 10.448856 3.282171 4.756080 51 Au 11.078613 3.516557 6.996640 52 Au 10.494612 5.219798 10.211493 53 S 11.744885 3.460207 9.238942 54 Au 13.545749 13.279066 3.766947 55 S 15.604416 13.745112 4.824632 56 Au 15.082448 14.125779 7.062717 57 Au 13.928899 12.755265 10.294828 58 S 14.791871 14.722623 9.302014 59 Au 5.417485 11.370138 3.740592 60 S 3.959185 12.964790 4.716617 61 Au 3.845488 12.292785 6.946923 62 Au 5.574326 11.993359 10.227175 63 S 3.461762 11.747608 9.179556 64 Au 10.001417 10.068509 7.015536 65 C 2.821026 8.492154 3.683233 66 C 6.972444 3.490518 3.536005 67 C 2.951794 8.298852 10.358476 68 C 6.996723 3.275595 10.198905 69 C 2.267638 12.994247 9.826673 70 C 2.262613 12.773178 4.016192 71 C 7.686676 10.850070 1.292806 72 C 7.651166 10.894642 12.641252 73 C 5.641994 15.917751 10.233157 74 C 12.021803 16.896033 10.462066 75 C 12.259096 16.998752 3.783417 76 C 5.912870 15.905683 3.558860 77 C 11.923442 11.485059 1.389266 78 C 16.349450 15.301064 4.191827 79 C 16.456721 15.120497 9.990647 80 C 11.920321 11.533474 12.717889 81 C 17.323387 10.763556 10.307983 82 C 14.879388 4.753060 10.439689 83 C 14.927178 4.544571 3.800611 84 C 17.202470 10.633095 3.638878 85 C 10.482170 7.552621 1.372253 86 C 11.452397 1.925879 4.007862 87 C 11.192770 1.839819 9.934846 88 C 10.363834 7.566132 12.602833 89 H 2.440848 7.705435 3.022868 90 H 3.457460 9.180818 3.117969 91 H 1.981875 9.037626 4.132713 92 H 6.284770 3.354752 4.372512 93 H 7.919627 2.979169 3.743367 94 H 6.520546 3.086521 2.623387 95 H 2.453736 7.905406 11.250145 96 H 2.691609 7.685249 9.493704 97 H 2.656900 9.340840 10.183009 98 H 7.791615 2.602807 9.855910 99 H 6.106377 2.698700 10.472798 100 H 7.343567 3.854859 11.059110 101 H 2.292446 12.944423 10.922543 102 H 1.266759 12.699842 9.483088 103 H 2.494114 14.009089 9.479598 104 H 1.779799 11.844951 4.343555 105 H 2.339370 12.799437 2.921888 106 H 1.680695 13.642936 4.346175 107 H 7.106221 10.639254 0.386196 108 H 8.707419 10.476831 1.160547 109 H 7.701851 11.927740 1.488677 110 H 8.614213 10.969000 13.156788 111 H 7.523709 9.891831 12.223007 112 H 6.845965 11.121028 13.351730 113 H 5.969636 15.317491 11.086034 114 H 4.676771 15.544640 9.871009 115 H 5.557920 16.971141 10.524524 116 H 11.619150 17.449210 9.610862 117 H 13.072677 16.636552 10.283195 118 H 11.929958 17.502079 11.369589 119 H 11.995113 18.018310 3.480292 120 H 12.143076 16.316477 2.936776 121 H 13.295037 16.965139 4.142553 122 H 4.995779 15.332352 3.741766 123 H 5.807137 16.509302 2.650803 124 H 6.118405 16.559542 4.408916 125 H 12.887726 11.717113 0.927554 126 H 11.137737 11.543447 0.630967 127 H 11.940731 10.489432 1.832955 128 H 16.337890 15.259074 3.097287 129 H 17.393117 15.333576 4.529785 130 H 15.825186 16.195798 4.542008 131 H 16.699022 16.138151 9.659240 132 H 17.231299 14.421155 9.654918 133 H 16.381745 15.114197 11.085809 134 H 11.091725 10.831428 12.861436 135 H 11.535495 12.536454 12.499858 136 H 12.535956 11.549336 13.625683 137 H 17.483445 11.791684 9.964296 138 H 18.272629 10.328899 10.639288 139 H 16.604220 10.764062 11.129283 140 H 15.062939 4.558245 9.380436 141 H 14.223614 3.976222 10.847334 142 H 15.826206 4.770675 10.988982 143 H 14.850571 3.557888 4.275023 144 H 15.830605 4.589620 3.183693 145 H 14.043866 4.743646 3.185286 146 H 17.183961 11.711447 3.839075 147 H 17.775164 10.430386 2.728004 148 H 17.650681 10.103872 4.481961 149 H 10.947205 7.103967 0.486224 150 H 10.331006 8.622046 1.195597 151 H 9.523269 7.065290 1.579741 152 H 10.954459 1.616987 3.079174 153 H 11.440038 1.078997 4.703424 154 H 12.481933 2.232395 3.786058 155 H 11.782326 1.647301 10.840628 156 H 11.423753 1.053654 9.206359 157 H 10.124869 1.832819 10.182754 158 H 11.309204 7.960293 12.215690 159 H 10.553565 6.745558 13.306101 160 H 9.808667 8.356698 13.117039 ---------------------------------------------------------------------- Energy is -20.784910127 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.556 4.544 Dihedral: 7 39 9 40 -7.138 -5.496 Dihedral: 40 9 31 10 6.270 5.258 Dihedral: 10 31 23 28 -6.660 -5.341 Dihedral: 28 23 12 14 6.105 4.829 Dihedral: 14 12 6 13 -6.709 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 43 -18978.9673202 -0.0016713 0.004383 0.036044 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.589618Ha -20.4072080Ha 1.42E-02 40.4m 1 Ef -18978.583875Ha -20.4014650Ha 1.11E-02 40.4m 2 Ef -18978.591198Ha -20.4087877Ha 2.38E-03 40.5m 3 Ef -18978.590600Ha -20.4081902Ha 1.14E-03 40.5m 4 Ef -18978.590502Ha -20.4080915Ha 7.26E-04 40.6m 5 Ef -18978.590475Ha -20.4080652Ha 4.58E-04 40.6m 6 Ef -18978.590490Ha -20.4080796Ha 8.88E-05 40.7m 7 Ef -18978.590508Ha -20.4080983Ha 3.78E-05 40.7m 8 Ef -18978.590512Ha -20.4081015Ha 1.71E-05 40.8m 9 Ef -18978.590513Ha -20.4081028Ha 1.05E-05 40.8m 10 Ef -18978.590514Ha -20.4081042Ha 5.03E-06 40.9m 11 Ef -18978.590515Ha -20.4081053Ha 2.09E-06 40.9m 12 Ef -18978.590516Ha -20.4081058Ha 8.60E-07 40.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16864Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.11140Ha -3.031eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.807045 21.324516 17.782260 0.000106 0.002112 0.000749 df S 14.495602 23.029856 21.395534 0.001780 -0.000971 -0.001420 df Au 15.921337 18.647903 8.668297 -0.000783 -0.001692 0.001073 df S 13.063561 18.674119 5.045074 0.000809 0.000177 0.000826 df Au 18.006852 24.335912 13.258291 0.000335 0.000470 0.000255 df Au 21.740971 26.670898 16.337368 0.002078 0.007773 0.000869 df Au 13.696696 25.239145 10.091221 -0.005672 0.004603 -0.001349 df Au 14.732345 15.551611 13.128766 0.000254 0.000927 -0.001486 df Au 10.709468 17.514115 16.289609 -0.009001 -0.000588 0.000869 df Au 15.915501 11.304153 10.077061 -0.003134 -0.005809 -0.001168 df Au 23.366450 22.497867 13.339008 0.000313 -0.001127 -0.000738 df Au 27.426300 20.217121 15.598953 -0.007359 -0.001894 0.002187 df Au 22.014904 26.907813 11.031180 -0.003181 -0.006477 -0.001519 df Au 27.154293 20.145088 10.299304 0.008183 0.001337 -0.000355 df Au 13.527755 20.898378 13.198560 0.000298 0.000560 -0.000012 df S 9.017637 15.665968 20.103167 0.000441 -0.002220 0.000495 df S 29.213361 19.071149 6.392599 -0.000333 -0.001624 0.000013 df Au 23.934985 17.038256 13.348048 -0.000708 -0.000391 0.000170 df Au 21.854035 19.485777 17.852661 0.001818 -0.002798 -0.000196 df S 24.534943 20.522861 21.463271 -0.001129 -0.000090 -0.000906 df Au 20.142044 21.936344 8.761963 -0.000740 0.001444 -0.000724 df S 21.751700 24.120756 5.020609 0.000138 -0.002319 0.001125 df Au 24.091211 12.583659 16.340794 0.006189 -0.005917 0.001186 df S 21.085651 31.235250 9.778977 -0.002444 0.000512 0.000185 df S 20.995488 28.939110 20.207666 -0.001930 0.000115 -0.000137 df Au 19.793592 13.410082 13.183396 -0.000335 0.000707 -0.000367 df S 26.499397 12.029773 20.143140 -0.000611 0.000555 -0.000618 df Au 24.379472 12.366665 11.041557 -0.003779 0.007543 -0.001773 df S 28.530750 10.907278 9.736075 0.000724 0.000591 0.000294 df S 31.539279 18.501782 16.787094 0.000746 -0.001678 -0.000788 df Au 15.864148 10.928380 15.411979 0.001601 0.006678 0.002210 df S 12.344827 8.252881 16.623925 -0.001650 0.001258 0.000014 df S 13.878533 9.977704 6.221779 -0.000779 0.000778 0.000639 df S 13.755209 27.759483 6.284448 0.002317 0.001217 0.000149 df Au 17.740594 16.053629 17.752646 -0.003007 -0.000312 0.001004 df S 17.486535 13.121403 21.286579 0.000359 0.001774 -0.002164 df Au 20.884122 16.632128 8.742943 0.003225 0.001354 0.000343 df S 22.103231 13.933463 5.202906 -0.001015 0.000313 0.001832 df Au 13.391639 25.526322 15.424789 0.005554 -0.004771 0.001969 df Au 10.374002 17.414070 10.993768 0.007509 -0.001518 -0.001401 df S 7.084492 14.565202 9.552501 0.000339 -0.001257 0.000445 df S 12.929276 29.880482 16.724365 0.001944 -0.000104 -0.000337 df Au 10.641456 11.909678 18.419813 0.000746 0.000187 0.000312 df Au 10.411228 12.279570 7.746984 -0.000113 0.000092 -0.001138 df Au 16.921318 29.489544 18.566676 -0.000212 -0.000448 0.000328 df Au 17.427241 29.560911 7.958661 -0.000034 -0.000553 -0.000407 df Au 29.124094 15.186172 18.476917 0.000257 -0.000881 -0.000154 df Au 28.879980 14.909780 7.892560 -0.000365 -0.000076 -0.001058 df Au 20.968192 10.114744 7.198484 0.000136 0.000548 -0.000245 df S 19.737309 6.204290 8.985266 -0.000632 0.000439 0.002008 df Au 20.936135 6.643373 13.226072 0.000065 0.001878 0.000333 df Au 19.813850 9.877616 19.296026 0.000868 0.001207 0.001590 df S 22.203251 6.539135 17.461915 0.000280 0.000590 -0.002717 df Au 25.563947 25.094343 7.114214 -0.001951 -0.000918 -0.002080 df S 29.500074 25.965377 9.118334 0.000359 0.000798 0.003722 df Au 28.500705 26.691178 13.347349 -0.000858 -0.001119 -0.000856 df Au 26.321814 24.093916 19.450722 -0.000149 -0.000449 -0.000212 df S 27.946576 27.825856 17.581395 -0.000016 0.000632 -0.003558 df Au 10.238741 21.478513 7.074619 0.000371 -0.000190 0.000119 df S 7.486362 24.504791 8.906899 0.000464 0.000472 0.003559 df Au 7.264155 23.231748 13.126766 0.001695 -0.000821 -0.000181 df Au 10.551001 22.673475 19.322710 0.000472 -0.000492 0.001415 df S 6.537599 22.188154 17.353077 -0.000438 -0.000237 -0.003286 df Au 18.894407 19.030740 13.257833 0.000192 0.000320 -0.000786 df C 5.330328 16.050396 6.953273 -0.000936 0.000577 -0.000022 df C 13.171470 6.595979 6.685091 -0.000020 -0.002070 -0.000833 df C 5.575811 15.679208 19.572706 -0.002209 0.000651 0.000478 df C 13.229498 6.191148 19.276266 -0.000231 -0.001359 0.000506 df C 4.293353 24.555919 18.572200 -0.000970 -0.000455 -0.000296 df C 4.281356 24.132925 7.587407 -0.000976 0.000829 0.000147 df C 14.526232 20.504829 2.455938 0.000188 0.001215 -0.003680 df C 14.454350 20.586450 23.878150 0.000074 -0.001365 0.003134 df C 10.658258 30.074812 19.342028 -0.000612 0.001032 0.000115 df C 22.716118 31.933037 19.769371 0.001212 0.001311 0.000539 df C 23.169470 32.119262 7.145686 0.000362 0.000920 -0.000044 df C 11.174647 30.058753 6.727209 -0.001640 0.001066 -0.000740 df C 22.539043 21.709034 2.633955 -0.000429 -0.000496 -0.001887 df C 30.891514 28.915113 7.918349 0.001123 -0.000852 0.000795 df C 31.093369 28.565586 18.881337 0.000594 0.001079 0.000107 df C 22.524661 21.794778 24.020220 -0.000531 0.001321 0.003290 df C 32.732969 20.343333 19.485036 0.001703 0.000191 0.000956 df C 28.126765 8.982611 19.726964 -0.000160 -0.002455 -0.000069 df C 28.207588 8.587257 7.175635 -0.000250 -0.001479 -0.000475 df C 32.511341 20.089844 6.878202 0.002369 0.001226 -0.000256 df C 19.803776 14.274037 2.605294 -0.000814 -0.000706 -0.002873 df C 21.642735 3.648450 7.576004 -0.000689 -0.000103 -0.000494 df C 21.147977 3.483045 18.774252 0.000694 -0.000187 0.000654 df C 19.586183 14.296543 23.805051 0.000760 0.000551 0.002408 df H 4.609441 14.563530 5.708175 0.001051 0.000917 0.000630 df H 6.537984 17.345277 5.888047 -0.000675 -0.001261 0.000990 df H 3.750963 17.086430 7.804246 0.000412 -0.000889 -0.000330 df H 11.878433 6.341196 8.271539 0.000817 0.000937 -0.002316 df H 14.964081 5.631922 7.067971 -0.000617 -0.000062 0.000195 df H 12.313236 5.851101 4.954117 0.000759 -0.001380 0.001957 df H 4.650444 14.926341 21.261911 -0.000132 0.001025 -0.002309 df H 5.089772 14.526288 17.933516 0.001053 0.000631 0.002403 df H 5.015651 17.647511 19.247835 0.000367 -0.000324 -0.000409 df H 14.727089 4.917895 18.624807 -0.000079 0.000269 0.000625 df H 11.547132 5.103959 19.798720 0.000641 0.001062 -0.000700 df H 13.893237 7.288763 20.895160 -0.001482 -0.000958 -0.000719 df H 4.333539 24.462899 20.642218 -0.001346 -0.000762 -0.000097 df H 2.398941 24.021039 17.921058 -0.000381 0.000620 0.001762 df H 4.737236 26.467344 17.916005 -0.001223 0.000099 -0.001026 df H 3.386442 22.372672 8.204902 -0.000831 0.000709 0.000335 df H 4.421037 24.185120 5.520445 -0.001258 0.000966 0.000280 df H 3.163680 25.761864 8.213520 0.000289 0.000139 -0.002137 df H 13.421116 20.120854 0.747443 0.001435 -0.000229 0.000758 df H 16.453482 19.802020 2.201863 -0.001646 0.000222 -0.000465 df H 14.552263 22.533923 2.846067 -0.000855 -0.001280 -0.001858 df H 16.274801 20.715016 24.852538 -0.002016 0.000657 -0.000532 df H 14.201604 18.703094 23.069145 0.000937 0.001925 0.000632 df H 12.928780 21.018385 25.215113 0.000366 0.000022 0.001123 df H 11.277384 28.932361 20.946237 -0.000005 0.001529 -0.001307 df H 8.835244 29.373917 18.654423 0.000822 -0.000260 0.000549 df H 10.501221 32.063628 19.897914 0.000358 -0.001088 -0.000519 df H 21.959113 32.969883 18.155626 -0.000208 -0.001223 0.002318 df H 24.702156 31.445446 19.437861 -0.000654 -0.000327 -0.000163 df H 22.529251 33.071004 21.486732 0.001168 0.000126 -0.002341 df H 22.672766 34.043962 6.567062 -0.000092 -0.001467 0.000501 df H 22.954245 30.823666 5.551826 -0.000197 0.001524 0.000922 df H 25.124345 32.058286 7.827924 -0.000337 -0.000293 -0.000542 df H 9.439011 28.979152 7.065134 0.000659 0.000271 0.000482 df H 10.992060 31.196687 5.007902 -0.001354 0.000017 0.002008 df H 11.563064 31.286245 8.338476 0.000266 -0.000950 -0.002267 df H 24.363192 22.152016 1.758920 -0.000300 0.000148 -0.000922 df H 21.054709 21.803730 1.192766 0.001805 0.000227 0.000505 df H 22.585747 19.832189 3.489393 -0.001845 0.001791 -0.000809 df H 30.871428 28.831721 5.850589 0.001387 -0.000119 0.001167 df H 32.860278 29.000790 8.556745 -0.000444 0.001295 -0.002097 df H 29.882247 30.590555 8.584280 0.002000 -0.000354 0.000399 df H 31.571251 30.481633 18.254523 -0.000250 -0.000189 0.001656 df H 32.542808 27.233827 18.245096 0.000546 0.000916 -0.000318 df H 30.959898 28.559087 20.950423 0.000679 0.001506 0.000193 df H 20.959350 20.470413 24.297312 0.001252 0.000458 0.000578 df H 21.802364 23.683554 23.586542 0.000946 -0.000050 0.001452 df H 23.692620 21.841920 25.730087 -0.000848 -0.001175 -0.000543 df H 33.038108 22.281834 18.828210 -0.000404 -0.001041 0.000713 df H 34.524339 19.518463 20.112478 -0.001228 0.001331 -0.000100 df H 31.370842 20.350251 21.033100 0.001536 -0.000438 -0.001814 df H 28.478811 8.623038 17.726968 -0.001283 0.001041 0.001700 df H 26.883114 7.516912 20.491979 0.000867 0.000376 -0.000084 df H 29.909381 9.033693 20.774416 -0.001153 -0.000482 -0.001293 df H 28.052189 6.725836 8.074208 0.000675 0.000706 0.000080 df H 29.915373 8.667241 6.010455 -0.001236 0.000801 0.000831 df H 26.539550 8.971529 6.017488 0.001415 -0.000036 0.000731 df H 32.478468 22.127567 7.249328 0.000130 -0.000643 0.000175 df H 33.578758 19.693679 5.151455 -0.000325 0.001339 0.002251 df H 33.353391 19.094435 8.475761 -0.001235 0.000496 -0.002113 df H 20.674518 13.413016 0.935159 0.000089 0.001083 0.000941 df H 19.521065 16.294244 2.269288 0.000782 -0.001403 0.000121 df H 17.998949 13.355556 3.021321 0.001139 -0.000814 -0.001811 df H 20.721387 3.063673 5.813132 0.000967 -0.002406 0.001116 df H 21.621556 2.042749 8.881244 -0.001060 -0.000007 -0.001406 df H 23.585649 4.237160 7.175482 -0.000191 -0.000646 -0.002009 df H 22.246943 3.114627 20.492051 -0.000236 -0.002587 -0.001828 df H 21.584536 1.995328 17.403212 0.000874 -0.000240 0.001717 df H 19.128841 3.480642 19.223595 0.000519 -0.000334 0.001348 df H 21.368936 15.022189 23.051321 -0.001339 -0.000044 0.001365 df H 19.945388 12.741682 25.128673 -0.000025 0.000239 0.000617 df H 18.548337 15.798261 24.776417 0.000561 -0.002327 -0.000552 df binding energy -20.7865300Ha -565.63050eV -13044.005kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.9688646Ha Electrostatic = -5.0574889Ha Exchange-correlation = 7.3123254Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3784242Ha ===================== Total DFT-D energy = -18978.9689400Ha Total Energy Binding E Time Iter Ef -18978.968940Ha -20.7865300Ha 41.2m 14 Df binding energy extrapolated to T=0K -20.7865300 Ha -565.63050 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 44 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.893905 11.284448 9.409967 2 S 7.670742 12.186875 11.322029 3 Au 8.425209 9.868045 4.587065 4 S 6.912939 9.881918 2.669738 5 Au 9.528816 12.878010 7.015985 6 Au 11.504826 14.113631 8.645363 7 Au 7.247980 13.355980 5.340044 8 Au 7.796021 8.229558 6.947444 9 Au 5.667206 9.268071 8.620090 10 Au 8.422120 5.981900 5.332551 11 Au 12.364993 11.905359 7.058699 12 Au 14.513373 10.698440 8.254611 13 Au 11.649785 14.239001 5.837449 14 Au 14.369433 10.660322 5.450157 15 Au 7.158579 11.058945 6.984377 16 S 4.771928 8.290073 10.638138 17 S 15.459045 10.092018 3.382818 18 Au 12.665849 9.016257 7.063483 19 Au 11.564657 10.311429 9.447221 20 S 12.983333 10.860230 11.357874 21 Au 10.658711 11.608213 4.636631 22 S 11.510504 12.764154 2.656792 23 Au 12.748520 6.658986 8.647176 24 S 11.158046 16.528983 5.174812 25 S 11.110334 15.313917 10.693436 26 Au 10.474318 7.096310 6.976353 27 S 14.022877 6.365882 10.659291 28 Au 12.901061 6.544157 5.842940 29 S 15.097823 5.771883 5.152109 30 S 16.689867 9.790721 8.883348 31 Au 8.394946 5.783050 8.155668 32 S 6.532601 4.367237 8.797002 33 S 7.344203 5.279973 3.292424 34 S 7.278943 14.689686 3.325587 35 Au 9.387918 8.495214 9.394296 36 S 9.253476 6.943548 11.264373 37 Au 11.051401 8.801343 4.626566 38 S 11.696526 7.373271 2.753259 39 Au 7.086550 13.507948 8.162447 40 Au 5.489685 9.215129 5.817651 41 S 3.748951 7.707573 5.054966 42 S 6.841878 15.812070 8.850153 43 Au 5.631216 6.302330 9.747345 44 Au 5.509384 6.498068 4.099527 45 Au 8.954376 15.605195 9.825062 46 Au 9.222099 15.642960 4.211542 47 Au 15.411807 8.036176 9.777563 48 Au 15.282627 7.889916 4.176563 49 Au 11.095889 5.352492 3.809274 50 S 10.444534 3.283169 4.754798 51 Au 11.078925 3.515522 6.998936 52 Au 10.485038 5.227009 10.211017 53 S 11.749455 3.460361 9.240448 54 Au 13.527858 13.279354 3.764680 55 S 15.610767 13.740286 4.825214 56 Au 15.081923 14.124363 7.063113 57 Au 13.928904 12.749951 10.292879 58 S 14.788691 14.724809 9.303674 59 Au 5.418109 11.365940 3.743727 60 S 3.961612 12.967377 4.713328 61 Au 3.844025 12.293711 6.946386 62 Au 5.583349 11.998286 10.225138 63 S 3.459548 11.741466 9.182853 64 Au 9.998490 10.070634 7.015743 65 C 2.820688 8.493504 3.679514 66 C 6.970042 3.490442 3.537598 67 C 2.950592 8.297080 10.357430 68 C 7.000749 3.276214 10.200561 69 C 2.271945 12.994433 9.827985 70 C 2.265596 12.770594 4.015083 71 C 7.686951 10.850688 1.299626 72 C 7.648912 10.893880 12.635773 73 C 5.640107 15.914905 10.235361 74 C 12.020852 16.898235 10.461501 75 C 12.260755 16.996781 3.781334 76 C 5.913369 15.906407 3.559886 77 C 11.927148 11.487926 1.393829 78 C 16.347085 15.301219 4.190210 79 C 16.453902 15.116257 9.991573 80 C 11.919538 11.533300 12.710953 81 C 17.321541 10.765228 10.311037 82 C 14.884043 4.753393 10.439060 83 C 14.926813 4.544181 3.797182 84 C 17.204261 10.631088 3.639788 85 C 10.479707 7.553495 1.378662 86 C 11.452842 1.930677 4.009049 87 C 11.191027 1.843148 9.934906 88 C 10.364562 7.565405 12.597090 89 H 2.439211 7.706688 3.020636 90 H 3.459752 9.178725 3.115820 91 H 1.984924 9.041750 4.129829 92 H 6.285796 3.355617 4.377110 93 H 7.918651 2.980285 3.740209 94 H 6.515884 3.096269 2.621606 95 H 2.460909 7.898680 11.251319 96 H 2.693391 7.686980 9.490008 97 H 2.654168 9.338660 10.185516 98 H 7.793240 2.602438 9.855824 99 H 6.110479 2.700899 10.477031 100 H 7.351984 3.857047 11.057242 101 H 2.293210 12.945209 10.923391 102 H 1.269465 12.711386 9.483416 103 H 2.506837 14.005915 9.480742 104 H 1.792028 11.839108 4.341847 105 H 2.339512 12.798214 2.921294 106 H 1.674147 13.632591 4.346407 107 H 7.102149 10.647497 0.395530 108 H 8.706807 10.478778 1.165176 109 H 7.700726 11.924438 1.506074 110 H 8.612254 10.961914 13.151397 111 H 7.515165 9.897251 12.207666 112 H 6.841616 11.122451 13.343263 113 H 5.967735 15.310346 11.084272 114 H 4.675410 15.544008 9.871495 115 H 5.557007 16.967341 10.529523 116 H 11.620262 17.446911 9.607543 117 H 13.071818 16.640214 10.286073 118 H 11.921966 17.500421 11.370289 119 H 11.997911 18.015289 3.475140 120 H 12.146864 16.311182 2.937900 121 H 13.295231 16.964514 4.142359 122 H 4.994909 15.335107 3.738708 123 H 5.816748 16.508576 2.650068 124 H 6.118910 16.555968 4.412532 125 H 12.892446 11.722342 0.930780 126 H 11.141672 11.538037 0.631184 127 H 11.951863 10.494743 1.846507 128 H 16.336456 15.257090 3.095999 129 H 17.388910 15.346557 4.528034 130 H 15.813004 16.187825 4.542605 131 H 16.706787 16.130186 9.659878 132 H 17.220913 14.411521 9.654889 133 H 16.383273 15.112818 11.086486 134 H 11.091210 10.832476 12.857584 135 H 11.537314 12.532797 12.481460 136 H 12.537595 11.558246 13.615776 137 H 17.483014 11.791039 9.963460 138 H 18.269493 10.328726 10.643065 139 H 16.600734 10.768889 11.130237 140 H 15.070338 4.563115 9.380707 141 H 14.225931 3.977779 10.843888 142 H 15.827363 4.780424 10.993348 143 H 14.844579 3.559159 4.272687 144 H 15.830534 4.586506 3.180596 145 H 14.044125 4.747529 3.184317 146 H 17.186865 11.709404 3.836179 147 H 17.769113 10.421446 2.726033 148 H 17.649854 10.104340 4.485179 149 H 10.940484 7.097862 0.494865 150 H 10.330103 8.622543 1.200856 151 H 9.524634 7.067456 1.598814 152 H 10.965286 1.621226 3.076177 153 H 11.441635 1.080976 4.699752 154 H 12.480988 2.242208 3.797102 155 H 11.772575 1.648189 10.843927 156 H 11.422045 1.055882 9.209383 157 H 10.122547 1.841877 10.172688 158 H 11.307954 7.949400 12.198234 159 H 10.554645 6.742608 13.297521 160 H 9.815357 8.360080 13.111115 ---------------------------------------------------------------------- Energy is -20.786529990 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.630 4.544 Dihedral: 7 39 9 40 -7.187 -5.496 Dihedral: 40 9 31 10 6.451 5.258 Dihedral: 10 31 23 28 -6.771 -5.341 Dihedral: 28 23 12 14 6.183 4.829 Dihedral: 14 12 6 13 -6.643 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 44 -18978.9689400 -0.0016199 0.003722 0.034834 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.590455Ha -20.4080451Ha 1.43E-02 41.3m 1 Ef -18978.584571Ha -20.4021614Ha 1.12E-02 41.3m 2 Ef -18978.591932Ha -20.4095219Ha 2.40E-03 41.4m 3 Ef -18978.591338Ha -20.4089276Ha 1.17E-03 41.4m 4 Ef -18978.591237Ha -20.4088268Ha 7.56E-04 41.4m 5 Ef -18978.591207Ha -20.4087968Ha 4.65E-04 41.5m 6 Ef -18978.591220Ha -20.4088098Ha 8.85E-05 41.5m 7 Ef -18978.591238Ha -20.4088283Ha 3.82E-05 41.6m 8 Ef -18978.591242Ha -20.4088320Ha 1.77E-05 41.6m 9 Ef -18978.591243Ha -20.4088334Ha 1.05E-05 41.7m 10 Ef -18978.591244Ha -20.4088344Ha 5.94E-06 41.7m 11 Ef -18978.591246Ha -20.4088356Ha 2.39E-06 41.8m 12 Ef -18978.591246Ha -20.4088362Ha 9.64E-07 41.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16871Ha -4.591eV Energy of Lowest Unoccupied Molecular Orbital: -0.11129Ha -3.028eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.825759 21.327846 17.779864 0.000451 0.001714 0.000540 df S 14.504654 23.032215 21.386686 0.001276 -0.001506 -0.001511 df Au 15.910630 18.617182 8.680925 -0.001054 -0.002048 0.001701 df S 13.064024 18.664821 5.046408 0.001265 0.000626 -0.000242 df Au 18.004039 24.348780 13.251590 -0.000092 0.000727 -0.000111 df Au 21.755840 26.667630 16.337261 0.002346 0.007782 0.000934 df Au 13.691083 25.243556 10.102439 -0.005523 0.004789 -0.001118 df Au 14.730460 15.543533 13.127810 0.000746 0.000445 -0.001637 df Au 10.706190 17.516795 16.281519 -0.009087 -0.000709 0.000858 df Au 15.929954 11.308091 10.078696 -0.002757 -0.005398 -0.000488 df Au 23.359990 22.495373 13.339694 0.000512 -0.001292 -0.000365 df Au 27.420160 20.218746 15.587369 -0.008168 -0.002022 0.001266 df Au 22.020058 26.908467 11.037607 -0.003215 -0.006632 -0.001385 df Au 27.150292 20.151781 10.298212 0.008245 0.001219 -0.000408 df Au 13.544170 20.895578 13.203890 0.000825 0.000515 0.000043 df S 9.017049 15.677595 20.093439 -0.000139 -0.001281 0.000690 df S 29.209442 19.080771 6.400157 -0.000393 -0.000444 -0.000146 df Au 23.941771 17.034008 13.344854 -0.000254 -0.000410 0.000195 df Au 21.863502 19.478541 17.839835 0.001559 -0.002797 -0.000794 df S 24.540071 20.511042 21.462576 -0.001137 0.000064 0.000129 df Au 20.121814 21.920027 8.766362 -0.000849 0.001418 -0.000727 df S 21.739885 24.126195 5.046332 0.001303 -0.000636 0.004554 df Au 24.083812 12.580663 16.337394 0.006066 -0.005746 0.000972 df S 21.096282 31.233899 9.775878 -0.001096 0.000909 -0.000047 df S 21.006236 28.937129 20.200467 -0.000659 0.000373 0.000021 df Au 19.789612 13.419207 13.189897 -0.000757 0.000969 -0.000406 df S 26.495058 12.022389 20.134680 -0.000207 -0.000405 -0.000948 df Au 24.372940 12.359986 11.044734 -0.003813 0.007663 -0.001505 df S 28.521811 10.897630 9.732941 0.000134 -0.000681 -0.000356 df S 31.536842 18.514333 16.791676 0.001972 -0.000097 -0.000504 df Au 15.860996 10.930198 15.404658 0.001633 0.007211 0.001662 df S 12.352142 8.247383 16.626078 -0.001132 0.000358 0.000396 df S 13.883704 9.976758 6.227411 -0.000176 -0.000057 -0.000154 df S 13.747276 27.748258 6.296638 0.001494 0.000803 0.000295 df Au 17.734051 16.063314 17.749006 -0.003049 0.000132 0.000589 df S 17.478018 13.122455 21.280695 0.001240 0.000911 -0.002330 df Au 20.892208 16.621980 8.757215 0.003463 0.001118 0.000874 df S 22.111434 13.937374 5.203653 -0.001162 0.000188 0.001207 df Au 13.389683 25.528419 15.417252 0.005755 -0.004880 0.001315 df Au 10.374961 17.425122 10.994234 0.007438 -0.001452 -0.001230 df S 7.080620 14.582066 9.549103 -0.000565 -0.000099 -0.000275 df S 12.919199 29.877926 16.729362 0.000690 -0.000051 0.000205 df Au 10.648574 11.914066 18.413071 0.000846 0.000049 0.000108 df Au 10.415180 12.284966 7.760460 -0.000244 0.000032 -0.000830 df Au 16.921281 29.482849 18.562327 -0.000420 -0.000411 0.000203 df Au 17.428052 29.551755 7.964100 -0.000272 -0.000677 -0.000447 df Au 29.107464 15.192251 18.478321 -0.000594 -0.001553 0.000384 df Au 28.871710 14.912800 7.906820 -0.000306 -0.000229 -0.000696 df Au 20.971955 10.120474 7.200022 0.000175 0.000951 -0.000262 df S 19.734351 6.206072 8.981992 -0.000375 -0.000092 0.000925 df Au 20.936480 6.639912 13.229769 0.000144 0.001714 0.000757 df Au 19.796873 9.889038 19.293689 -0.000618 0.003015 0.002452 df S 22.207144 6.537995 17.466680 0.000808 -0.001077 -0.002382 df Au 25.535122 25.092604 7.112581 -0.006227 -0.001811 -0.004172 df S 29.508002 25.958832 9.115464 0.002357 0.000833 0.003933 df Au 28.500821 26.689925 13.349115 -0.000927 -0.001026 -0.000566 df Au 26.319269 24.086965 19.449045 -0.000348 -0.000415 -0.000209 df S 27.942974 27.825440 17.587981 0.000679 0.000737 -0.002723 df Au 10.241418 21.474206 7.078303 0.000301 0.000063 0.000425 df S 7.489389 24.505010 8.897194 0.000147 0.000195 0.002028 df Au 7.259310 23.234382 13.126074 0.001571 -0.000565 -0.000456 df Au 10.566144 22.680255 19.318097 0.001810 -0.000198 0.001899 df S 6.536175 22.181219 17.362566 -0.001476 -0.000577 -0.002013 df Au 18.888966 19.034092 13.259226 -0.000368 0.000563 -0.000675 df C 5.331310 16.052678 6.945674 -0.000622 0.000178 0.000022 df C 13.166717 6.597633 6.690306 -0.000015 -0.002097 -0.000233 df C 5.575599 15.675202 19.569052 -0.002004 0.000666 0.000038 df C 13.237621 6.194129 19.279416 -0.000118 -0.000841 0.000231 df C 4.302585 24.557578 18.575041 -0.000938 -0.000115 -0.000362 df C 4.287321 24.126636 7.585496 -0.000694 0.000708 0.000317 df C 14.526939 20.505404 2.473172 0.000422 0.001207 -0.002903 df C 14.449673 20.585637 23.863734 -0.000120 -0.001426 0.002795 df C 10.655366 30.067783 19.346738 -0.000210 0.000665 -0.000209 df C 22.713385 31.936078 19.766536 0.001063 0.001165 0.000176 df C 23.172421 32.114037 7.141174 0.000058 0.000533 0.000207 df C 11.176958 30.059211 6.731088 -0.001613 0.000981 -0.000233 df C 22.547071 21.715030 2.645248 0.000135 -0.000170 -0.001770 df C 30.885446 28.917244 7.914150 0.001374 0.000107 0.000476 df C 31.088164 28.556218 18.882459 0.000357 0.000798 -0.000041 df C 22.523274 21.793550 24.003128 -0.000984 0.001388 0.002687 df C 32.726924 20.346464 19.490465 0.001076 -0.000097 0.000517 df C 28.136111 8.985363 19.724654 0.000127 -0.002387 -0.000265 df C 28.206647 8.588478 7.169176 0.000089 -0.000820 -0.000196 df C 32.512484 20.084727 6.881376 0.002248 0.001216 0.000289 df C 19.799315 14.276586 2.620487 -0.001402 -0.000509 -0.002514 df C 21.645270 3.656749 7.579134 -0.000432 -0.000028 -0.000489 df C 21.143033 3.488574 18.773620 0.000346 -0.000378 0.000737 df C 19.587638 14.294792 23.791326 0.000992 0.000638 0.002286 df H 4.605542 14.564150 5.703439 0.000884 0.000615 0.000332 df H 6.542219 17.344485 5.881646 -0.000580 -0.001363 0.001394 df H 3.757763 17.093832 7.801829 0.000564 -0.000879 0.000152 df H 11.878001 6.339333 8.283102 0.000352 0.000834 -0.001315 df H 14.963489 5.634340 7.062524 0.000034 0.000164 0.000364 df H 12.304656 5.874723 4.948304 0.000420 -0.000984 0.000520 df H 4.667674 14.912934 21.267114 -0.000025 0.000696 -0.001076 df H 5.089586 14.528167 17.923519 0.000999 0.000516 0.001611 df H 5.010029 17.644279 19.252460 0.000540 0.000019 -0.000588 df H 14.730491 4.917664 18.623188 -0.000089 0.000372 0.000431 df H 11.552873 5.108732 19.804819 0.000076 0.000707 -0.000798 df H 13.910636 7.293075 20.894380 -0.001234 -0.000762 -0.000636 df H 4.338163 24.464760 20.643971 -0.001217 -0.000789 -0.000517 df H 2.407411 24.038073 17.917607 -0.000051 0.000854 0.001744 df H 4.761164 26.462679 17.919326 -0.001366 -0.000847 -0.000887 df H 3.407911 22.361040 8.201485 -0.000275 0.001464 0.000242 df H 4.424773 24.181249 5.519378 -0.001060 0.000821 0.000608 df H 3.154961 25.743257 8.218368 -0.000093 0.000009 -0.002014 df H 13.410238 20.134518 0.767783 0.000718 -0.000390 0.000696 df H 16.454488 19.804785 2.212464 -0.001421 0.000234 -0.000202 df H 14.551590 22.530547 2.878008 -0.001064 -0.001702 -0.001795 df H 16.273161 20.704420 24.839106 -0.001052 0.000927 -0.000286 df H 14.185368 18.709003 23.042460 0.000686 0.002039 0.000258 df H 12.920064 21.021101 25.197379 -0.000266 0.000140 0.001247 df H 11.272944 28.917690 20.946500 0.000136 0.001281 -0.001326 df H 8.832086 29.372508 18.653934 0.000912 -0.000307 0.000323 df H 10.501540 32.057866 19.905090 0.000356 -0.000453 -0.000630 df H 21.962081 32.969341 18.146439 -0.000179 -0.001233 0.001704 df H 24.701926 31.452638 19.442758 -0.000691 -0.000538 -0.000318 df H 22.511198 33.064172 21.491130 0.000910 0.000004 -0.001329 df H 22.675717 34.039397 6.559686 -0.000127 -0.000934 0.000512 df H 22.962195 30.812594 5.550913 -0.000180 0.001296 0.000922 df H 25.124997 32.056767 7.828961 -0.000625 -0.000344 -0.000316 df H 9.436134 28.983676 7.059439 0.000594 -0.000053 0.000593 df H 11.014142 31.192587 5.003923 -0.001079 0.000114 0.000853 df H 11.562477 31.282653 8.348114 0.000363 -0.000812 -0.001577 df H 24.372751 22.158589 1.763154 0.000969 -0.000197 -0.002019 df H 21.059960 21.797560 1.196378 0.000480 0.000447 -0.001426 df H 22.608363 19.840797 3.516922 -0.001468 0.000509 0.000345 df H 30.866134 28.827609 5.846432 0.001340 -0.000474 0.001024 df H 32.851413 29.018910 8.557968 -0.000492 0.001308 -0.002007 df H 29.857941 30.577827 8.584988 0.002009 -0.000950 0.000699 df H 31.582269 30.466618 18.251913 0.000009 -0.000399 0.001729 df H 32.524822 27.215513 18.245234 -0.000379 0.001507 -0.000238 df H 30.960056 28.553543 20.950904 0.000739 0.001481 -0.000151 df H 20.957029 20.471192 24.287845 0.000934 0.000393 0.000351 df H 21.803834 23.677866 23.553410 0.001306 -0.000509 0.001469 df H 23.698818 21.858656 25.708318 -0.000109 -0.001002 -0.000634 df H 33.036524 22.281570 18.824485 -0.000603 -0.001037 0.000109 df H 34.518406 19.514085 20.116588 -0.000413 0.000737 -0.000028 df H 31.363344 20.360124 21.039327 0.001135 -0.000403 -0.001392 df H 28.494651 8.627461 17.724760 -0.001481 0.001142 0.001340 df H 26.884523 7.522370 20.485955 -0.000028 0.000414 0.000098 df H 29.912984 9.052523 20.783964 -0.000590 0.000128 -0.000819 df H 28.040599 6.729348 8.072083 0.000481 0.000747 0.000531 df H 29.916966 8.661248 6.003914 -0.000673 0.000706 0.000365 df H 26.537537 8.977312 6.013836 0.001215 0.000066 0.001054 df H 32.483190 22.124828 7.244353 -0.000184 -0.000369 0.000369 df H 33.564239 19.674418 5.144953 -0.000373 0.000964 0.000968 df H 33.355909 19.094694 8.484475 -0.000924 0.000324 -0.001289 df H 20.664327 13.400034 0.953639 0.000670 0.000507 0.000870 df H 19.518822 16.297362 2.279879 0.000714 -0.000945 0.000310 df H 17.999126 13.360331 3.056155 0.001563 -0.000854 -0.001593 df H 20.737003 3.078299 5.808365 0.000995 -0.002166 0.001304 df H 21.625743 2.046379 8.877519 -0.000731 0.000175 -0.001613 df H 23.585222 4.255220 7.197631 -0.001378 -0.000727 -0.001458 df H 22.230972 3.124236 20.498546 -0.000110 -0.002224 -0.001980 df H 21.580321 2.000404 17.405055 0.000551 0.000159 0.001764 df H 19.122900 3.496492 19.204462 0.001419 -0.000006 0.000816 df H 21.369178 15.003768 23.019888 -0.001382 -0.000401 0.000954 df H 19.947337 12.735716 25.111606 0.000142 -0.000365 0.000546 df H 18.557504 15.805439 24.762448 -0.000151 -0.001600 -0.000269 df binding energy -20.7878907Ha -565.66753eV -13044.859kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -27.9917110Ha Electrostatic = -5.0384222Ha Exchange-correlation = 7.3153747Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3790545Ha ===================== Total DFT-D energy = -18978.9703007Ha Total Energy Binding E Time Iter Ef -18978.970301Ha -20.7878907Ha 42.0m 14 Df binding energy extrapolated to T=0K -20.7878907 Ha -565.66753 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 45 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.903808 11.286210 9.408699 2 S 7.675532 12.188123 11.317347 3 Au 8.419543 9.851789 4.593748 4 S 6.913184 9.876998 2.670444 5 Au 9.527327 12.884820 7.012440 6 Au 11.512695 14.111902 8.645306 7 Au 7.245009 13.358315 5.345980 8 Au 7.795024 8.225283 6.946938 9 Au 5.665472 9.269489 8.615809 10 Au 8.429769 5.983984 5.333416 11 Au 12.361575 11.904039 7.059062 12 Au 14.510124 10.699300 8.248480 13 Au 11.652513 14.239348 5.840850 14 Au 14.367316 10.663863 5.449579 15 Au 7.167266 11.057464 6.987198 16 S 4.771617 8.296226 10.632990 17 S 15.456971 10.097109 3.386817 18 Au 12.669440 9.014009 7.061793 19 Au 11.569667 10.307600 9.440434 20 S 12.986047 10.853976 11.357506 21 Au 10.648005 11.599579 4.638959 22 S 11.504252 12.767032 2.670404 23 Au 12.744605 6.657400 8.645377 24 S 11.163672 16.528267 5.173172 25 S 11.116021 15.312869 10.689627 26 Au 10.472212 7.101139 6.979793 27 S 14.020581 6.361974 10.654814 28 Au 12.897604 6.540623 5.844622 29 S 15.093092 5.766778 5.150451 30 S 16.688578 9.797363 8.885772 31 Au 8.393278 5.784012 8.151794 32 S 6.536472 4.364327 8.798141 33 S 7.346940 5.279473 3.295404 34 S 7.274745 14.683746 3.332037 35 Au 9.384456 8.500340 9.392370 36 S 9.248969 6.944104 11.261259 37 Au 11.055680 8.795973 4.634118 38 S 11.700867 7.375341 2.753654 39 Au 7.085515 13.509057 8.158459 40 Au 5.490193 9.220977 5.817898 41 S 3.746903 7.716497 5.053168 42 S 6.836546 15.810718 8.852797 43 Au 5.634983 6.304652 9.743778 44 Au 5.511476 6.500924 4.106659 45 Au 8.954356 15.601652 9.822761 46 Au 9.222528 15.638116 4.214420 47 Au 15.403006 8.039393 9.778306 48 Au 15.278251 7.891514 4.184109 49 Au 11.097881 5.355524 3.810087 50 S 10.442969 3.284112 4.753066 51 Au 11.079108 3.513690 7.000892 52 Au 10.476054 5.233054 10.209780 53 S 11.751515 3.459758 9.242969 54 Au 13.512605 13.278434 3.763816 55 S 15.614962 13.736822 4.823696 56 Au 15.081985 14.123700 7.064047 57 Au 13.927557 12.746273 10.291992 58 S 14.786785 14.724589 9.307159 59 Au 5.419525 11.363660 3.745677 60 S 3.963214 12.967493 4.708193 61 Au 3.841461 12.295105 6.946019 62 Au 5.591362 12.001874 10.222697 63 S 3.458795 11.737796 9.187874 64 Au 9.995610 10.072408 7.016480 65 C 2.821208 8.494711 3.675492 66 C 6.967527 3.491317 3.540357 67 C 2.950480 8.294960 10.355497 68 C 7.005047 3.277792 10.202228 69 C 2.276830 12.995311 9.829488 70 C 2.268752 12.767266 4.014072 71 C 7.687325 10.850993 1.308746 72 C 7.646438 10.893450 12.628144 73 C 5.638577 15.911186 10.237853 74 C 12.019406 16.899844 10.460000 75 C 12.262317 16.994017 3.778947 76 C 5.914592 15.906649 3.561938 77 C 11.931396 11.491099 1.399805 78 C 16.343874 15.302347 4.187988 79 C 16.451148 15.111300 9.992167 80 C 11.918803 11.532650 12.701908 81 C 17.318342 10.766885 10.313910 82 C 14.888989 4.754849 10.437837 83 C 14.926315 4.544827 3.793765 84 C 17.204866 10.628380 3.641467 85 C 10.477346 7.554844 1.386702 86 C 11.454184 1.935068 4.010705 87 C 11.188411 1.846074 9.934572 88 C 10.365332 7.564478 12.589828 89 H 2.437148 7.707016 3.018130 90 H 3.461993 9.178306 3.112433 91 H 1.988523 9.045666 4.128550 92 H 6.285568 3.354631 4.383229 93 H 7.918337 2.981564 3.737327 94 H 6.511344 3.108770 2.618530 95 H 2.470026 7.891585 11.254072 96 H 2.693293 7.687975 9.484718 97 H 2.651193 9.336951 10.187963 98 H 7.795040 2.602316 9.854967 99 H 6.113517 2.703424 10.480259 100 H 7.361191 3.859329 11.056830 101 H 2.295657 12.946194 10.924319 102 H 1.273947 12.720400 9.481589 103 H 2.519500 14.003447 9.482499 104 H 1.803389 11.832953 4.340039 105 H 2.341489 12.796166 2.920729 106 H 1.669533 13.622745 4.348973 107 H 7.096392 10.654728 0.406293 108 H 8.707340 10.480241 1.170786 109 H 7.700370 11.922652 1.522976 110 H 8.611386 10.956307 13.144289 111 H 7.506573 9.900378 12.193545 112 H 6.837003 11.123888 13.333879 113 H 5.965385 15.302582 11.084411 114 H 4.673738 15.543262 9.871237 115 H 5.557176 16.964292 10.533320 116 H 11.621833 17.446624 9.602682 117 H 13.071696 16.644019 10.288665 118 H 11.912413 17.496806 11.372616 119 H 11.999473 18.012873 3.471236 120 H 12.151070 16.305322 2.937417 121 H 13.295576 16.963710 4.142908 122 H 4.993387 15.337501 3.735694 123 H 5.828433 16.506406 2.647962 124 H 6.118599 16.554067 4.417632 125 H 12.897505 11.725820 0.933021 126 H 11.144451 11.534772 0.633096 127 H 11.963830 10.499298 1.861075 128 H 16.333655 15.254914 3.093798 129 H 17.384219 15.356146 4.528681 130 H 15.800142 16.181089 4.542980 131 H 16.712617 16.122240 9.658497 132 H 17.211394 14.401829 9.654962 133 H 16.383356 15.109884 11.086741 134 H 11.089982 10.832888 12.852574 135 H 11.538092 12.529787 12.463928 136 H 12.540874 11.567103 13.604256 137 H 17.482176 11.790899 9.961488 138 H 18.266354 10.326409 10.645240 139 H 16.596767 10.774114 11.133532 140 H 15.078720 4.565456 9.379539 141 H 14.226677 3.980667 10.840701 142 H 15.829269 4.790389 10.998400 143 H 14.838446 3.561018 4.271562 144 H 15.831377 4.583335 3.177134 145 H 14.043060 4.750589 3.182385 146 H 17.189364 11.707955 3.833547 147 H 17.761430 10.411254 2.722592 148 H 17.651187 10.104477 4.489791 149 H 10.935091 7.090993 0.504644 150 H 10.328916 8.624193 1.206460 151 H 9.524727 7.069983 1.617248 152 H 10.973549 1.628966 3.073654 153 H 11.443851 1.082897 4.697781 154 H 12.480762 2.251765 3.808822 155 H 11.764124 1.653274 10.847363 156 H 11.419814 1.058568 9.210358 157 H 10.119403 1.850264 10.162564 158 H 11.308082 7.939652 12.181600 159 H 10.555676 6.739451 13.288490 160 H 9.820208 8.363878 13.103723 ---------------------------------------------------------------------- Energy is -20.787890669 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.672 4.544 Dihedral: 7 39 9 40 -7.147 -5.496 Dihedral: 40 9 31 10 6.533 5.258 Dihedral: 10 31 23 28 -6.805 -5.341 Dihedral: 28 23 12 14 6.219 4.829 Dihedral: 14 12 6 13 -6.551 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 45 -18978.9703007 -0.0013607 0.006227 0.029683 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.591052Ha -20.4086415Ha 1.43E-02 42.1m 1 Ef -18978.584932Ha -20.4025218Ha 1.12E-02 42.2m 2 Ef -18978.592330Ha -20.4099196Ha 2.41E-03 42.2m 3 Ef -18978.591737Ha -20.4093269Ha 1.19E-03 42.3m 4 Ef -18978.591638Ha -20.4092276Ha 7.97E-04 42.3m 5 Ef -18978.591603Ha -20.4091931Ha 4.93E-04 42.4m 6 Ef -18978.591613Ha -20.4092031Ha 8.84E-05 42.4m 7 Ef -18978.591631Ha -20.4092214Ha 3.86E-05 42.5m 8 Ef -18978.591636Ha -20.4092256Ha 1.84E-05 42.5m 9 Ef -18978.591637Ha -20.4092270Ha 1.06E-05 42.6m 10 Ef -18978.591638Ha -20.4092279Ha 6.41E-06 42.6m 11 Ef -18978.591639Ha -20.4092290Ha 2.55E-06 42.7m 12 Ef -18978.591640Ha -20.4092295Ha 1.08E-06 42.7m 13 Ef -18978.591640Ha -20.4092297Ha 6.35E-07 42.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16881Ha -4.593eV Energy of Lowest Unoccupied Molecular Orbital: -0.11122Ha -3.026eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.841019 21.328173 17.775346 0.000954 0.001133 0.000074 df S 14.509181 23.035247 21.379369 0.000679 -0.001885 -0.000988 df Au 15.902982 18.592503 8.692011 -0.001096 -0.002309 0.002230 df S 13.063642 18.657311 5.049698 0.001516 0.001082 -0.001247 df Au 18.001867 24.358405 13.245846 -0.000440 0.000857 -0.000368 df Au 21.770560 26.663046 16.335970 0.002644 0.007685 0.000831 df Au 13.684142 25.247581 10.113560 -0.005461 0.004987 -0.000905 df Au 14.727991 15.536414 13.129324 0.001111 0.000104 -0.001644 df Au 10.702332 17.520438 16.273248 -0.009170 -0.000805 0.000884 df Au 15.943368 11.307484 10.081202 -0.002449 -0.005238 -0.000023 df Au 23.353146 22.494800 13.341019 0.000542 -0.001188 -0.000024 df Au 27.413949 20.222840 15.577789 -0.008716 -0.002161 0.000494 df Au 22.025573 26.907507 11.043565 -0.003242 -0.006821 -0.001105 df Au 27.146199 20.158625 10.298353 0.008324 0.001121 -0.000476 df Au 13.558324 20.891820 13.208544 0.001135 0.000260 0.000058 df S 9.017193 15.690847 20.082554 -0.000724 -0.000167 0.000846 df S 29.205702 19.091050 6.408343 -0.000190 0.000861 -0.000282 df Au 23.947678 17.030981 13.341536 0.000040 -0.000376 0.000197 df Au 21.869543 19.476212 17.827216 0.001137 -0.002726 -0.001382 df S 24.544330 20.501791 21.459652 -0.001111 0.000314 0.001150 df Au 20.106348 21.903728 8.772311 -0.001085 0.001098 -0.000334 df S 21.730123 24.131972 5.062323 0.001677 0.000374 0.005841 df Au 24.076138 12.574764 16.332579 0.005801 -0.005715 0.000587 df S 21.108034 31.229405 9.773861 0.000251 0.001140 -0.000130 df S 21.017281 28.933942 20.192960 0.000648 0.000585 0.000331 df Au 19.787370 13.427026 13.196123 -0.000937 0.001175 -0.000434 df S 26.491109 12.017754 20.127514 0.000026 -0.001255 -0.000893 df Au 24.363025 12.353225 11.047025 -0.004119 0.007780 -0.001155 df S 28.512636 10.891239 9.731369 -0.000250 -0.001598 -0.000708 df S 31.530458 18.526813 16.795745 0.002769 0.001104 -0.000212 df Au 15.861253 10.933293 15.397715 0.001790 0.007825 0.001031 df S 12.361891 8.242972 16.626778 -0.000504 -0.000650 0.000577 df S 13.890081 9.976030 6.233854 0.000468 -0.000930 -0.000901 df S 13.737812 27.736157 6.308279 0.000254 0.000326 0.000232 df Au 17.733801 16.070958 17.743517 -0.002895 0.000753 -0.000043 df S 17.470772 13.121350 21.277010 0.001912 0.000245 -0.001719 df Au 20.892984 16.610376 8.770633 0.003405 0.000911 0.001410 df S 22.117820 13.940631 5.204692 -0.001359 0.000112 0.000271 df Au 13.389056 25.527525 15.410878 0.005973 -0.005092 0.000606 df Au 10.379707 17.439609 10.993611 0.007721 -0.001078 -0.000874 df S 7.079514 14.597275 9.547293 -0.001362 0.000639 -0.000708 df S 12.909251 29.873567 16.732787 -0.000608 0.000047 0.000492 df Au 10.652286 11.917397 18.407401 0.000724 -0.000032 0.000030 df Au 10.418885 12.288050 7.773491 -0.000412 -0.000119 -0.000544 df Au 16.922050 29.478954 18.558652 -0.000492 -0.000250 0.000181 df Au 17.428562 29.545711 7.968928 -0.000341 -0.000530 -0.000422 df Au 29.094460 15.200148 18.480287 -0.001000 -0.001793 0.000738 df Au 28.866546 14.916384 7.920202 -0.000133 -0.000405 -0.000357 df Au 20.972289 10.124458 7.199726 -0.000030 0.001124 -0.000249 df S 19.734648 6.208602 8.979352 0.000022 -0.000369 -0.000132 df Au 20.936444 6.635516 13.231953 0.000113 0.001417 0.000833 df Au 19.784250 9.895081 19.289457 -0.001364 0.003947 0.002760 df S 22.207106 6.538665 17.472619 0.001013 -0.002078 -0.001433 df Au 25.518872 25.090042 7.115919 -0.007935 -0.002333 -0.004969 df S 29.508943 25.953853 9.108427 0.003020 0.000584 0.003090 df Au 28.502358 26.690157 13.351396 -0.000879 -0.000797 -0.000143 df Au 26.314575 24.082925 19.449826 -0.000646 -0.000147 -0.000162 df S 27.939824 27.821350 17.596507 0.001167 0.000549 -0.001509 df Au 10.245757 21.472925 7.078633 0.000401 0.000384 0.000554 df S 7.492007 24.502436 8.886753 -0.000196 -0.000115 0.000302 df Au 7.252897 23.237226 13.126006 0.001301 -0.000353 -0.000512 df Au 10.576681 22.683652 19.313126 0.002472 -0.000176 0.002066 df S 6.538997 22.178355 17.372931 -0.001890 -0.000702 -0.000552 df Au 18.884936 19.036265 13.261236 -0.000812 0.000823 -0.000468 df C 5.333541 16.055041 6.938843 -0.000145 -0.000420 0.000254 df C 13.162575 6.601573 6.696217 0.000160 -0.001363 0.000315 df C 5.577816 15.671118 19.564826 -0.000929 0.000655 -0.000312 df C 13.245388 6.198121 19.282094 -0.000100 -0.000076 -0.000284 df C 4.312454 24.560258 18.577749 -0.000641 0.000125 -0.000341 df C 4.292891 24.119189 7.584040 -0.000098 0.000516 0.000437 df C 14.527214 20.505457 2.492612 0.000358 0.000554 -0.001191 df C 14.445189 20.585812 23.846547 -0.000461 -0.000666 0.001691 df C 10.653119 30.060137 19.351389 0.000370 0.000208 -0.000695 df C 22.710044 31.937314 19.762828 0.000572 0.000320 -0.000148 df C 23.175177 32.108131 7.136759 -0.000379 0.000014 0.000632 df C 11.180674 30.058287 6.735714 -0.000920 0.000368 0.000190 df C 22.554961 21.720663 2.658496 0.000710 0.000331 -0.001077 df C 30.877436 28.919745 7.909986 0.001184 0.000726 0.000147 df C 31.083933 28.546215 18.882745 -0.000089 0.000369 -0.000151 df C 22.522818 21.791704 23.983923 -0.000933 0.000868 0.001270 df C 32.719542 20.349462 19.494938 0.000232 -0.000481 -0.000304 df C 28.144104 8.990415 19.721764 0.000171 -0.001438 -0.000211 df C 28.204943 8.590808 7.163672 0.000472 0.000057 0.000271 df C 32.510812 20.078826 6.884858 0.001064 0.000874 0.000653 df C 19.796182 14.279245 2.637544 -0.001197 -0.000204 -0.001209 df C 21.649375 3.664009 7.583071 -0.000216 0.000097 -0.000222 df C 21.136786 3.493578 18.771946 -0.000010 -0.000339 0.000367 df C 19.588598 14.292532 23.775530 0.000769 0.000138 0.001442 df H 4.601802 14.563777 5.699366 0.000539 0.000022 -0.000197 df H 6.545660 17.346637 5.873089 -0.000195 -0.000973 0.001337 df H 3.763882 17.100772 7.801022 0.000305 -0.000603 0.000794 df H 11.876304 6.334593 8.294640 -0.000401 0.000456 -0.000039 df H 14.963040 5.636355 7.057933 0.000886 0.000198 0.000567 df H 12.297081 5.899822 4.942766 -0.000019 -0.000654 -0.001064 df H 4.685831 14.900279 21.272889 -0.000135 0.000202 0.000503 df H 5.086365 14.528979 17.912973 0.000614 0.000088 0.000365 df H 5.004126 17.641559 19.256691 0.000544 0.000743 -0.000807 df H 14.734018 4.917504 18.621132 0.000109 0.000298 0.000116 df H 11.557024 5.113830 19.809196 -0.000762 0.000165 -0.000795 df H 13.927517 7.296748 20.895753 -0.000841 -0.000418 -0.000190 df H 4.345261 24.466976 20.645991 -0.000892 -0.000812 -0.000764 df H 2.417916 24.048920 17.910603 -0.000171 0.000787 0.001397 df H 4.781916 26.461591 17.923868 -0.001425 -0.001392 -0.000764 df H 3.423859 22.349048 8.197761 -0.000003 0.001837 0.000250 df H 4.431239 24.176315 5.518287 -0.000633 0.000610 0.000693 df H 3.150851 25.727207 8.226804 -0.000584 0.000275 -0.001538 df H 13.398264 20.145751 0.788415 -0.000447 -0.000636 0.000017 df H 16.456791 19.806624 2.223664 -0.000568 0.000072 -0.000072 df H 14.552727 22.530672 2.905568 -0.001170 -0.001149 -0.001740 df H 16.272550 20.696737 24.823936 0.000262 0.001166 0.000174 df H 14.170628 18.710053 23.021384 0.000325 0.001432 -0.000024 df H 12.912466 21.023282 25.179036 -0.000965 0.000249 0.001401 df H 11.267777 28.903640 20.949795 0.000344 0.000819 -0.000910 df H 8.828356 29.371093 18.652951 0.000695 -0.000443 -0.000049 df H 10.503476 32.053228 19.910093 0.000362 0.000522 -0.000677 df H 21.965684 32.972139 18.136487 -0.000294 -0.000767 0.000584 df H 24.703005 31.459869 19.446751 -0.000238 -0.000795 -0.000552 df H 22.492505 33.055445 21.496533 0.000569 0.000131 0.000108 df H 22.676421 34.035726 6.554775 -0.000300 -0.000005 0.000433 df H 22.970252 30.801943 5.547612 -0.000197 0.000824 0.000566 df H 25.126478 32.055197 7.830396 -0.000592 -0.000413 0.000063 df H 9.432482 28.987822 7.054293 0.000157 -0.000581 0.000738 df H 11.037067 31.186920 4.999540 -0.000778 0.000371 -0.000566 df H 11.560338 31.281870 8.358242 0.000416 -0.000222 -0.000465 df H 24.380414 22.163271 1.768078 0.001821 -0.000549 -0.002810 df H 21.064135 21.794966 1.205387 -0.000620 0.000848 -0.002757 df H 22.629377 19.848080 3.541295 -0.001082 -0.000448 0.001137 df H 30.858915 28.824231 5.841485 0.001107 -0.000884 0.000605 df H 32.842183 29.029283 8.563325 0.000242 0.001203 -0.001494 df H 29.835452 30.570261 8.584155 0.001760 -0.001038 0.001042 df H 31.588720 30.453085 18.245771 0.000262 -0.000091 0.001467 df H 32.512440 27.198583 18.246004 -0.000834 0.001802 -0.000233 df H 30.957448 28.545596 20.950782 0.000571 0.001279 -0.000339 df H 20.954320 20.471149 24.277285 0.000253 0.000110 0.000205 df H 21.802715 23.674390 23.525374 0.001330 -0.000267 0.001536 df H 23.706380 21.873918 25.686151 0.000920 -0.000715 -0.000258 df H 33.034778 22.282470 18.820374 -0.000712 -0.000623 -0.000610 df H 34.512221 19.507315 20.117993 0.000760 -0.000084 0.000170 df H 31.356307 20.369802 21.048186 0.000457 -0.000380 -0.000519 df H 28.511227 8.626851 17.721056 -0.001386 0.000791 0.000240 df H 26.884646 7.528470 20.480636 -0.001136 0.000035 0.000427 df H 29.916501 9.069243 20.792826 0.000242 0.000603 -0.000204 df H 28.029965 6.732507 8.070958 0.000272 0.000381 0.001072 df H 29.918904 8.656036 5.998295 0.000155 0.000573 -0.000267 df H 26.533849 8.980867 6.008271 0.000567 0.000142 0.000954 df H 32.487350 22.122884 7.240133 -0.000451 0.000420 0.000655 df H 33.549014 19.655128 5.138254 -0.000158 0.000452 -0.000652 df H 33.361336 19.094758 8.493447 -0.000202 -0.000093 -0.000024 df H 20.656352 13.387387 0.972306 0.001431 -0.000327 0.000363 df H 19.516327 16.301253 2.290131 0.000513 -0.000139 0.000382 df H 17.996484 13.365478 3.085838 0.001293 -0.001135 -0.001416 df H 20.746741 3.097750 5.804754 0.000549 -0.001765 0.001026 df H 21.630478 2.049251 8.877085 -0.000374 0.000057 -0.001350 df H 23.588133 4.270093 7.217774 -0.001998 -0.000660 -0.000993 df H 22.218320 3.140081 20.504768 0.000449 -0.001632 -0.001527 df H 21.575791 2.005211 17.403390 0.000273 0.000165 0.001297 df H 19.114824 3.507921 19.188163 0.001727 0.000245 0.000445 df H 21.372176 14.989487 22.993991 -0.000865 -0.000506 0.000573 df H 19.948955 12.730789 25.094928 0.000307 -0.001026 0.000551 df H 18.563782 15.812079 24.747134 -0.001069 -0.000533 0.000208 df binding energy -20.7888949Ha -565.69485eV -13045.489kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.0405708Ha Electrostatic = -4.9899708Ha Exchange-correlation = 7.3153895Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3796652Ha ===================== Total DFT-D energy = -18978.9713050Ha Total Energy Binding E Time Iter Ef -18978.971305Ha -20.7888949Ha 43.0m 15 Df binding energy extrapolated to T=0K -20.7888949 Ha -565.69485 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 46 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.911883 11.286383 9.406308 2 S 7.677928 12.189728 11.313475 3 Au 8.415496 9.838729 4.599614 4 S 6.912982 9.873024 2.672185 5 Au 9.526178 12.889913 7.009400 6 Au 11.520484 14.109476 8.644623 7 Au 7.241336 13.360445 5.351865 8 Au 7.793717 8.221516 6.947739 9 Au 5.663430 9.271417 8.611432 10 Au 8.436867 5.983663 5.334743 11 Au 12.357953 11.903736 7.059763 12 Au 14.506837 10.701466 8.243411 13 Au 11.655431 14.238839 5.844003 14 Au 14.365150 10.667485 5.449654 15 Au 7.174756 11.055475 6.989661 16 S 4.771693 8.303239 10.627230 17 S 15.454992 10.102548 3.391149 18 Au 12.672565 9.012407 7.060037 19 Au 11.572864 10.306367 9.433757 20 S 12.988300 10.849081 11.355959 21 Au 10.639821 11.590954 4.642107 22 S 11.499086 12.770090 2.678866 23 Au 12.740544 6.654279 8.642829 24 S 11.169891 16.525890 5.172104 25 S 11.121866 15.311183 10.685654 26 Au 10.471025 7.105276 6.983087 27 S 14.018491 6.359522 10.651022 28 Au 12.892357 6.537045 5.845834 29 S 15.088237 5.763395 5.149619 30 S 16.685200 9.803967 8.887925 31 Au 8.393414 5.785650 8.148120 32 S 6.541631 4.361993 8.798512 33 S 7.350315 5.279088 3.298813 34 S 7.269737 14.677342 3.338197 35 Au 9.384323 8.504385 9.389465 36 S 9.245134 6.943519 11.259309 37 Au 11.056091 8.789832 4.641219 38 S 11.704247 7.377064 2.754205 39 Au 7.085183 13.508584 8.155086 40 Au 5.492705 9.228644 5.817569 41 S 3.746317 7.724545 5.052210 42 S 6.831282 15.808411 8.854610 43 Au 5.636947 6.306415 9.740777 44 Au 5.513436 6.502556 4.113554 45 Au 8.954763 15.599591 9.820816 46 Au 9.222798 15.634917 4.216975 47 Au 15.396125 8.043572 9.779347 48 Au 15.275518 7.893410 4.191190 49 Au 11.098057 5.357632 3.809931 50 S 10.443126 3.285451 4.751668 51 Au 11.079089 3.511364 7.002048 52 Au 10.469374 5.236251 10.207541 53 S 11.751495 3.460113 9.246112 54 Au 13.504005 13.277078 3.765582 55 S 15.615460 13.734188 4.819972 56 Au 15.082799 14.123823 7.065255 57 Au 13.925073 12.744135 10.292405 58 S 14.785118 14.722425 9.311670 59 Au 5.421821 11.362983 3.745851 60 S 3.964599 12.966131 4.702667 61 Au 3.838068 12.296611 6.945983 62 Au 5.596938 12.003672 10.220066 63 S 3.460288 11.736280 9.193359 64 Au 9.993478 10.073558 7.017544 65 C 2.822388 8.495962 3.671877 66 C 6.965335 3.493402 3.543486 67 C 2.951653 8.292799 10.353260 68 C 7.009158 3.279904 10.203645 69 C 2.282052 12.996729 9.830921 70 C 2.271700 12.763325 4.013301 71 C 7.687471 10.851021 1.319034 72 C 7.644065 10.893543 12.619049 73 C 5.637388 15.907140 10.240314 74 C 12.017638 16.900499 10.458038 75 C 12.263776 16.990891 3.776610 76 C 5.916558 15.906161 3.564386 77 C 11.935571 11.494080 1.406815 78 C 16.339636 15.303670 4.185784 79 C 16.448909 15.106006 9.992318 80 C 11.918562 11.531673 12.691745 81 C 17.314436 10.768472 10.316277 82 C 14.893218 4.757523 10.436308 83 C 14.925413 4.546060 3.790852 84 C 17.203981 10.625257 3.643310 85 C 10.475689 7.556251 1.395728 86 C 11.456356 1.938910 4.012788 87 C 11.185105 1.848722 9.933686 88 C 10.365840 7.563282 12.581469 89 H 2.435169 7.706819 3.015975 90 H 3.463814 9.179445 3.107905 91 H 1.991761 9.049339 4.128123 92 H 6.284669 3.352122 4.389334 93 H 7.918100 2.982631 3.734897 94 H 6.507335 3.122051 2.615599 95 H 2.479635 7.884888 11.257128 96 H 2.691588 7.688404 9.479137 97 H 2.648070 9.335511 10.190202 98 H 7.796907 2.602231 9.853878 99 H 6.115714 2.706122 10.482575 100 H 7.370125 3.861273 11.057556 101 H 2.299413 12.947366 10.925388 102 H 1.279506 12.726140 9.477883 103 H 2.530481 14.002871 9.484902 104 H 1.811828 11.826607 4.338068 105 H 2.344911 12.793555 2.920151 106 H 1.667358 13.614252 4.353437 107 H 7.090056 10.660672 0.417211 108 H 8.708559 10.481214 1.176712 109 H 7.700972 11.922718 1.537560 110 H 8.611063 10.952241 13.136261 111 H 7.498774 9.900934 12.182392 112 H 6.832983 11.125042 13.324172 113 H 5.962651 15.295148 11.086154 114 H 4.671765 15.542513 9.870716 115 H 5.558200 16.961838 10.535967 116 H 11.623739 17.448105 9.597416 117 H 13.072268 16.647846 10.290777 118 H 11.902521 17.492188 11.375475 119 H 11.999845 18.010930 3.468638 120 H 12.155334 16.299686 2.935670 121 H 13.296360 16.962880 4.143667 122 H 4.991454 15.339695 3.732971 123 H 5.840564 16.503407 2.645642 124 H 6.117467 16.553653 4.422991 125 H 12.901559 11.728298 0.935627 126 H 11.146660 11.533399 0.637863 127 H 11.974950 10.503152 1.873973 128 H 16.329834 15.253126 3.091181 129 H 17.379335 15.361635 4.531517 130 H 15.788241 16.177085 4.542539 131 H 16.716031 16.115078 9.655246 132 H 17.204842 14.392870 9.655369 133 H 16.381976 15.105679 11.086676 134 H 11.088549 10.832866 12.846986 135 H 11.537500 12.527948 12.449092 136 H 12.544876 11.575179 13.592526 137 H 17.481252 11.791375 9.959313 138 H 18.263081 10.322827 10.645984 139 H 16.593043 10.779235 11.138220 140 H 15.087492 4.565133 9.377579 141 H 14.226742 3.983895 10.837886 142 H 15.831131 4.799237 11.003090 143 H 14.832819 3.562689 4.270967 144 H 15.832402 4.580577 3.174161 145 H 14.041108 4.752470 3.179440 146 H 17.191565 11.706926 3.831314 147 H 17.753373 10.401046 2.719047 148 H 17.654059 10.104511 4.494539 149 H 10.930871 7.084300 0.514522 150 H 10.327595 8.626252 1.211885 151 H 9.523329 7.072706 1.632955 152 H 10.978703 1.639259 3.071744 153 H 11.446356 1.084417 4.697551 154 H 12.482302 2.259636 3.819481 155 H 11.757429 1.661659 10.850656 156 H 11.417417 1.061112 9.209478 157 H 10.115129 1.856312 10.153939 158 H 11.309669 7.932095 12.167896 159 H 10.556532 6.736844 13.279664 160 H 9.823530 8.367392 13.095619 ---------------------------------------------------------------------- Energy is -20.788894927 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.678 4.544 Dihedral: 7 39 9 40 -7.033 -5.496 Dihedral: 40 9 31 10 6.485 5.258 Dihedral: 10 31 23 28 -6.752 -5.341 Dihedral: 28 23 12 14 6.201 4.829 Dihedral: 14 12 6 13 -6.476 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 46 -18978.9713050 -0.0010043 0.007935 0.025731 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.591432Ha -20.4090216Ha 1.43E-02 43.1m 1 Ef -18978.585216Ha -20.4028056Ha 1.12E-02 43.1m 2 Ef -18978.592643Ha -20.4102325Ha 2.42E-03 43.2m 3 Ef -18978.592045Ha -20.4096346Ha 1.20E-03 43.2m 4 Ef -18978.591947Ha -20.4095367Ha 8.19E-04 43.3m 5 Ef -18978.591910Ha -20.4094996Ha 5.11E-04 43.3m 6 Ef -18978.591918Ha -20.4095079Ha 8.88E-05 43.3m 7 Ef -18978.591936Ha -20.4095261Ha 3.90E-05 43.4m 8 Ef -18978.591941Ha -20.4095307Ha 1.90E-05 43.4m 9 Ef -18978.591942Ha -20.4095322Ha 1.07E-05 43.5m 10 Ef -18978.591943Ha -20.4095331Ha 6.41E-06 43.5m 11 Ef -18978.591944Ha -20.4095339Ha 2.59E-06 43.6m 12 Ef -18978.591944Ha -20.4095343Ha 1.21E-06 43.6m 13 Ef -18978.591945Ha -20.4095345Ha 7.08E-07 43.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16892Ha -4.597eV Energy of Lowest Unoccupied Molecular Orbital: -0.11111Ha -3.023eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.852667 21.325998 17.770692 0.001527 0.000447 -0.000458 df S 14.510772 23.040046 21.373519 0.000109 -0.001994 -0.000110 df Au 15.898602 18.574437 8.699278 -0.000945 -0.002420 0.002453 df S 13.061965 18.649979 5.055334 0.001480 0.001387 -0.001779 df Au 18.000628 24.365001 13.241291 -0.000661 0.000910 -0.000523 df Au 21.784502 26.657398 16.333910 0.002950 0.007496 0.000607 df Au 13.676540 25.251442 10.124222 -0.005473 0.005203 -0.000758 df Au 14.724528 15.530340 13.133171 0.001269 -0.000102 -0.001483 df Au 10.698615 17.524425 16.264915 -0.009219 -0.000883 0.000925 df Au 15.955576 11.302807 10.083532 -0.002244 -0.005359 0.000088 df Au 23.346080 22.495927 13.342146 0.000387 -0.000823 0.000250 df Au 27.408932 20.229309 15.570956 -0.008847 -0.002300 0.000038 df Au 22.031604 26.906104 11.048475 -0.003220 -0.006961 -0.000768 df Au 27.141916 20.165186 10.299239 0.008408 0.001048 -0.000582 df Au 13.569385 20.887828 13.212587 0.001197 -0.000155 0.000048 df S 9.018702 15.702800 20.070714 -0.001094 0.000753 0.000846 df S 29.202334 19.098898 6.416801 0.000151 0.001834 -0.000293 df Au 23.952649 17.029097 13.338171 0.000202 -0.000301 0.000168 df Au 21.872537 19.478711 17.817244 0.000658 -0.002552 -0.001762 df S 24.548526 20.493762 21.454301 -0.000992 0.000569 0.001810 df Au 20.095104 21.887531 8.777870 -0.001446 0.000464 0.000322 df S 21.721596 24.136777 5.067464 0.001149 0.000551 0.004844 df Au 24.068743 12.566610 16.327447 0.005451 -0.005835 0.000142 df S 21.118029 31.222429 9.772252 0.001149 0.001057 -0.000044 df S 21.025789 28.930139 20.185175 0.001527 0.000686 0.000632 df Au 19.786813 13.432529 13.202193 -0.000862 0.001304 -0.000437 df S 26.488516 12.017100 20.122001 0.000199 -0.001695 -0.000565 df Au 24.351080 12.345702 11.048223 -0.004602 0.007809 -0.000859 df S 28.504579 10.889409 9.730728 -0.000356 -0.001796 -0.000751 df S 31.519726 18.536711 16.799602 0.002793 0.001512 -0.000004 df Au 15.863676 10.936056 15.392195 0.001949 0.008338 0.000501 df S 12.371925 8.241144 16.626607 0.000069 -0.001305 0.000522 df S 13.895274 9.976970 6.241580 0.000863 -0.001526 -0.001367 df S 13.729411 27.724847 6.319176 -0.000937 -0.000078 0.000103 df Au 17.739239 16.076392 17.738254 -0.002579 0.001434 -0.000691 df S 17.462831 13.118914 21.275371 0.002177 -0.000085 -0.000549 df Au 20.887118 16.598006 8.781115 0.003093 0.000743 0.001790 df S 22.124083 13.943450 5.206277 -0.001474 0.000099 -0.000643 df Au 13.388623 25.524855 15.406661 0.006095 -0.005306 0.000016 df Au 10.386450 17.456560 10.991676 0.008188 -0.000478 -0.000461 df S 7.082018 14.609229 9.546498 -0.001700 0.000745 -0.000839 df S 12.901883 29.868477 16.735154 -0.001453 0.000125 0.000471 df Au 10.653839 11.920480 18.402281 0.000485 0.000005 0.000029 df Au 10.423167 12.290028 7.786147 -0.000496 -0.000315 -0.000260 df Au 16.923807 29.476387 18.555059 -0.000391 -0.000082 0.000214 df Au 17.428981 29.541362 7.973721 -0.000267 -0.000248 -0.000302 df Au 29.084424 15.209759 18.481407 -0.000994 -0.001528 0.000792 df Au 28.862963 14.920904 7.932837 0.000045 -0.000484 -0.000032 df Au 20.971153 10.126920 7.198068 -0.000340 0.001130 -0.000242 df S 19.735194 6.212016 8.977429 0.000248 -0.000295 -0.001011 df Au 20.936102 6.630019 13.232676 0.000005 0.000969 0.000608 df Au 19.775505 9.895118 19.282987 -0.001314 0.003840 0.002460 df S 22.205444 6.542674 17.479456 0.001041 -0.002103 -0.000059 df Au 25.515382 25.089114 7.124739 -0.007017 -0.002314 -0.004344 df S 29.504296 25.948646 9.097770 0.002481 -0.000093 0.001356 df Au 28.505328 26.691675 13.353829 -0.000681 -0.000461 0.000302 df Au 26.309439 24.079958 19.452394 -0.000984 0.000146 -0.000047 df S 27.935079 27.815836 17.606424 0.001116 0.000233 -0.000089 df Au 10.250695 21.472390 7.076271 0.000683 0.000563 0.000451 df S 7.495347 24.499681 8.876742 -0.000311 -0.000225 -0.001325 df Au 7.245140 23.240197 13.126480 0.000879 -0.000182 -0.000380 df Au 10.582761 22.685334 19.307296 0.002439 -0.000329 0.001901 df S 6.545386 22.177224 17.383151 -0.001606 -0.000840 0.000920 df Au 18.882643 19.036961 13.263629 -0.001084 0.001075 -0.000204 df C 5.336284 16.058003 6.933019 0.000192 -0.000912 0.000488 df C 13.159127 6.607353 6.701695 0.000337 -0.000394 0.000573 df C 5.581597 15.667019 19.560913 0.000366 0.000575 -0.000404 df C 13.252675 6.202231 19.284423 -0.000187 0.000555 -0.000724 df C 4.322603 24.563359 18.580244 -0.000231 0.000096 -0.000263 df C 4.297798 24.110983 7.582753 0.000537 0.000417 0.000449 df C 14.527101 20.505252 2.512463 0.000067 -0.000415 0.000590 df C 14.441770 20.586528 23.827897 -0.000706 0.000541 0.000375 df C 10.650901 30.052565 19.356071 0.000802 -0.000122 -0.001039 df C 22.706482 31.937427 19.759134 0.000011 -0.000681 -0.000300 df C 23.178112 32.102311 7.132365 -0.000733 -0.000357 0.000953 df C 11.185227 30.056366 6.740177 0.000027 -0.000399 0.000361 df C 22.561578 21.725318 2.672818 0.001077 0.000768 -0.000268 df C 30.867888 28.921635 7.906320 0.000840 0.000857 -0.000075 df C 31.080780 28.536078 18.882516 -0.000587 0.000036 -0.000196 df C 22.523353 21.789393 23.964121 -0.000429 -0.000030 -0.000293 df C 32.711937 20.352718 19.498839 -0.000388 -0.000731 -0.000972 df C 28.150289 8.997067 19.718758 -0.000018 -0.000198 0.000005 df C 28.202294 8.593208 7.159092 0.000776 0.000699 0.000644 df C 32.507334 20.072599 6.887739 -0.000481 0.000380 0.000689 df C 19.794443 14.281785 2.655140 -0.000337 0.000094 0.000368 df C 21.654415 3.670525 7.587323 -0.000194 0.000168 0.000199 df C 21.130021 3.498488 18.769692 -0.000164 -0.000194 -0.000273 df C 19.588705 14.290480 23.758603 0.000131 -0.000605 0.000330 df H 4.598428 14.563569 5.696666 0.000143 -0.000588 -0.000729 df H 6.548052 17.350463 5.863128 0.000270 -0.000348 0.000996 df H 3.768724 17.107713 7.799662 -0.000144 -0.000227 0.001310 df H 11.875085 6.328440 8.304551 -0.001067 -0.000060 0.001071 df H 14.961366 5.637509 7.053609 0.001542 0.000100 0.000758 df H 12.290542 5.924353 4.939351 -0.000280 -0.000292 -0.002166 df H 4.703393 14.888785 21.277354 -0.000243 -0.000178 0.001796 df H 5.081559 14.529731 17.903517 0.000083 -0.000349 -0.000867 df H 4.997681 17.638152 19.261091 0.000408 0.001421 -0.001009 df H 14.737223 4.917001 18.619508 0.000331 0.000143 -0.000149 df H 11.561245 5.118837 19.813210 -0.001452 -0.000348 -0.000758 df H 13.943525 7.299747 20.897666 -0.000432 -0.000084 0.000328 df H 4.353587 24.470006 20.648469 -0.000468 -0.000770 -0.000777 df H 2.429161 24.055652 17.901469 -0.000675 0.000531 0.000832 df H 4.799925 26.463980 17.929726 -0.001387 -0.001363 -0.000687 df H 3.435055 22.336401 8.193524 -0.000061 0.001787 0.000335 df H 4.438783 24.170737 5.516944 -0.000105 0.000357 0.000584 df H 3.149935 25.712850 8.237397 -0.001052 0.000715 -0.000860 df H 13.387452 20.155831 0.808442 -0.001584 -0.000835 -0.000758 df H 16.459366 19.808142 2.234522 0.000516 -0.000103 -0.000075 df H 14.555804 22.532675 2.930118 -0.001148 -0.000079 -0.001709 df H 16.271857 20.689827 24.808618 0.001390 0.001293 0.000646 df H 14.157578 18.707950 23.005028 -0.000083 0.000464 -0.000108 df H 12.907095 21.024739 25.159865 -0.001441 0.000279 0.001365 df H 11.261915 28.890536 20.954545 0.000539 0.000318 -0.000334 df H 8.823996 29.370275 18.652460 0.000337 -0.000561 -0.000383 df H 10.505680 32.048525 19.914406 0.000352 0.001367 -0.000725 df H 21.970035 32.976637 18.127286 -0.000395 -0.000123 -0.000603 df H 24.704619 31.467789 19.450496 0.000390 -0.000935 -0.000812 df H 22.474385 33.046316 21.501185 0.000246 0.000264 0.001404 df H 22.676426 34.032222 6.550958 -0.000460 0.000910 0.000341 df H 22.978250 30.792033 5.543383 -0.000225 0.000286 0.000100 df H 25.128839 32.054175 7.831224 -0.000379 -0.000451 0.000424 df H 9.428632 28.992617 7.049179 -0.000386 -0.001020 0.000873 df H 11.059386 31.180569 4.996438 -0.000497 0.000514 -0.001667 df H 11.556964 31.282132 8.367407 0.000369 0.000476 0.000641 df H 24.384751 22.168087 1.776414 0.001951 -0.000891 -0.003011 df H 21.068098 21.792980 1.219295 -0.001097 0.001303 -0.003113 df H 22.648410 19.854482 3.561027 -0.000746 -0.000710 0.001370 df H 30.850529 28.822479 5.836443 0.000750 -0.001230 0.000043 df H 32.832432 29.034393 8.571154 0.001401 0.001100 -0.000779 df H 29.814855 30.567132 8.581173 0.001317 -0.000598 0.001347 df H 31.592262 30.440755 18.237281 0.000503 0.000516 0.000987 df H 32.505151 27.182548 18.247563 -0.000744 0.001759 -0.000287 df H 30.953421 28.536074 20.950476 0.000260 0.000945 -0.000367 df H 20.951810 20.470993 24.266690 -0.000572 -0.000189 0.000154 df H 21.799312 23.671874 23.500851 0.001080 0.000411 0.001627 df H 23.712974 21.887989 25.664886 0.001849 -0.000379 0.000218 df H 33.033873 22.284303 18.817635 -0.000719 -0.000095 -0.001183 df H 34.505144 19.500329 20.117886 0.001728 -0.000781 0.000339 df H 31.350238 20.379236 21.057507 -0.000186 -0.000371 0.000370 df H 28.528229 8.623027 17.717712 -0.001078 0.000131 -0.001014 df H 26.885749 7.533976 20.475458 -0.002003 -0.000481 0.000702 df H 29.918662 9.083352 20.800346 0.000930 0.000903 0.000291 df H 28.020280 6.734594 8.068882 0.000104 -0.000115 0.001427 df H 29.919973 8.651257 5.994311 0.000884 0.000401 -0.000811 df H 26.529729 8.982718 6.001532 -0.000157 0.000146 0.000656 df H 32.491874 22.120646 7.235988 -0.000553 0.001239 0.000955 df H 33.534502 19.636838 5.133233 0.000025 0.000018 -0.001924 df H 33.367596 19.095364 8.501028 0.000609 -0.000464 0.001168 df H 20.648393 13.376309 0.990088 0.002067 -0.001095 -0.000180 df H 19.513547 16.304775 2.299339 0.000206 0.000673 0.000342 df H 17.991996 13.371848 3.111569 0.000567 -0.001492 -0.001307 df H 20.752950 3.119652 5.801590 -0.000197 -0.001294 0.000414 df H 21.635491 2.051561 8.878820 0.000012 -0.000301 -0.000760 df H 23.594395 4.281868 7.235878 -0.001894 -0.000482 -0.000679 df H 22.207202 3.159053 20.511100 0.001206 -0.000915 -0.000686 df H 21.571125 2.009391 17.399806 0.000009 -0.000207 0.000500 df H 19.104977 3.515066 19.174502 0.001395 0.000335 0.000273 df H 21.376597 14.978635 22.972721 -0.000028 -0.000426 0.000335 df H 19.950054 12.727985 25.078607 0.000431 -0.001487 0.000479 df H 18.569561 15.818138 24.731820 -0.001841 0.000444 0.000673 df binding energy -20.7897571Ha -565.71832eV -13046.030kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.1111052Ha Electrostatic = -4.9188767Ha Exchange-correlation = 7.3145250Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3802226Ha ===================== Total DFT-D energy = -18978.9721672Ha Total Energy Binding E Time Iter Ef -18978.972167Ha -20.7897571Ha 43.9m 15 Df binding energy extrapolated to T=0K -20.7897571 Ha -565.71832 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 47 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.918047 11.285232 9.403845 2 S 7.678770 12.192267 11.310379 3 Au 8.413178 9.829169 4.603460 4 S 6.912094 9.869144 2.675167 5 Au 9.525522 12.893404 7.006990 6 Au 11.527862 14.106487 8.643533 7 Au 7.237313 13.362488 5.357507 8 Au 7.791885 8.218302 6.949775 9 Au 5.661463 9.273526 8.607022 10 Au 8.443327 5.981188 5.335975 11 Au 12.354214 11.904332 7.060360 12 Au 14.504182 10.704889 8.239795 13 Au 11.658623 14.238097 5.846601 14 Au 14.362883 10.670957 5.450122 15 Au 7.180609 11.053362 6.991800 16 S 4.772492 8.309564 10.620964 17 S 15.453210 10.106702 3.395625 18 Au 12.675196 9.011410 7.058256 19 Au 11.574448 10.307690 9.428480 20 S 12.990521 10.844832 11.353127 21 Au 10.633871 11.582383 4.645049 22 S 11.494574 12.772632 2.681586 23 Au 12.736630 6.649964 8.640113 24 S 11.175180 16.522198 5.171253 25 S 11.126368 15.309170 10.681534 26 Au 10.470731 7.108188 6.986300 27 S 14.017119 6.359175 10.648104 28 Au 12.886037 6.533064 5.846468 29 S 15.083974 5.762427 5.149280 30 S 16.679521 9.809205 8.889967 31 Au 8.394696 5.787112 8.145199 32 S 6.546941 4.361026 8.798422 33 S 7.353062 5.279585 3.302902 34 S 7.265292 14.671357 3.343964 35 Au 9.387201 8.507260 9.386680 36 S 9.240932 6.942230 11.258441 37 Au 11.052987 8.783287 4.646766 38 S 11.707561 7.378556 2.755043 39 Au 7.084954 13.507172 8.152854 40 Au 5.496273 9.237614 5.816544 41 S 3.747643 7.730871 5.051789 42 S 6.827383 15.805717 8.855862 43 Au 5.637769 6.308047 9.738068 44 Au 5.515703 6.503603 4.120252 45 Au 8.955693 15.598232 9.818914 46 Au 9.223019 15.632616 4.219512 47 Au 15.390814 8.048658 9.779940 48 Au 15.273622 7.895802 4.197876 49 Au 11.097456 5.358935 3.809054 50 S 10.443415 3.287257 4.750651 51 Au 11.078908 3.508455 7.002431 52 Au 10.464747 5.236271 10.204117 53 S 11.750615 3.462234 9.249730 54 Au 13.502159 13.276588 3.770250 55 S 15.613001 13.731432 4.814333 56 Au 15.084370 14.124626 7.066542 57 Au 13.922356 12.742565 10.293764 58 S 14.782607 14.719507 9.316919 59 Au 5.424434 11.362700 3.744601 60 S 3.966367 12.964673 4.697370 61 Au 3.833963 12.298183 6.946234 62 Au 5.600156 12.004562 10.216981 63 S 3.463669 11.735682 9.198767 64 Au 9.992264 10.073926 7.018810 65 C 2.823840 8.497529 3.668795 66 C 6.963510 3.496461 3.546384 67 C 2.953654 8.290629 10.351189 68 C 7.013014 3.282079 10.204877 69 C 2.287423 12.998370 9.832242 70 C 2.274297 12.758983 4.012620 71 C 7.687411 10.850912 1.329538 72 C 7.642256 10.893922 12.609180 73 C 5.636214 15.903132 10.242792 74 C 12.015753 16.900559 10.456084 75 C 12.265329 16.987811 3.774285 76 C 5.918967 15.905144 3.566748 77 C 11.939073 11.496543 1.414394 78 C 16.334583 15.304670 4.183844 79 C 16.447240 15.100642 9.992197 80 C 11.918845 11.530450 12.681266 81 C 17.310412 10.770195 10.318341 82 C 14.896491 4.761043 10.434717 83 C 14.924011 4.547330 3.788428 84 C 17.202140 10.621962 3.644834 85 C 10.474768 7.557595 1.405040 86 C 11.459023 1.942358 4.015038 87 C 11.181526 1.851320 9.932493 88 C 10.365896 7.562196 12.572511 89 H 2.433383 7.706709 3.014546 90 H 3.465080 9.181470 3.102634 91 H 1.994323 9.053012 4.127403 92 H 6.284024 3.348866 4.394579 93 H 7.917214 2.983241 3.732609 94 H 6.503875 3.135033 2.613792 95 H 2.488928 7.878806 11.259491 96 H 2.689045 7.688803 9.474133 97 H 2.644659 9.333708 10.192530 98 H 7.798602 2.601965 9.853019 99 H 6.117947 2.708772 10.484699 100 H 7.378596 3.862860 11.058569 101 H 2.303819 12.948970 10.926699 102 H 1.285457 12.729703 9.473049 103 H 2.540011 14.004135 9.488002 104 H 1.817753 11.819914 4.335826 105 H 2.348903 12.790603 2.919441 106 H 1.666874 13.606654 4.359043 107 H 7.084335 10.666006 0.427809 108 H 8.709921 10.482017 1.182458 109 H 7.702600 11.923778 1.550551 110 H 8.610696 10.948585 13.128156 111 H 7.491868 9.899821 12.173736 112 H 6.830140 11.125813 13.314027 113 H 5.959549 15.288213 11.088668 114 H 4.669457 15.542080 9.870457 115 H 5.559366 16.959349 10.538250 116 H 11.626042 17.450485 9.592546 117 H 13.073121 16.652037 10.292759 118 H 11.892933 17.487357 11.377937 119 H 11.999848 18.009076 3.466618 120 H 12.159566 16.294442 2.933432 121 H 13.297609 16.962339 4.144105 122 H 4.989417 15.342232 3.730265 123 H 5.852375 16.500047 2.644001 124 H 6.115682 16.553791 4.427841 125 H 12.903855 11.730846 0.940038 126 H 11.148757 11.532348 0.645223 127 H 11.985023 10.506539 1.884414 128 H 16.325397 15.252199 3.088513 129 H 17.374175 15.364339 4.535659 130 H 15.777342 16.175430 4.540961 131 H 16.717905 16.108554 9.650754 132 H 17.200985 14.384385 9.656194 133 H 16.379845 15.100640 11.086514 134 H 11.087220 10.832783 12.841380 135 H 11.535699 12.526616 12.436115 136 H 12.548365 11.582625 13.581273 137 H 17.480773 11.792346 9.957864 138 H 18.259336 10.319130 10.645927 139 H 16.589832 10.784227 11.143153 140 H 15.096489 4.563110 9.375809 141 H 14.227326 3.986808 10.835146 142 H 15.832274 4.806703 11.007069 143 H 14.827694 3.563793 4.269869 144 H 15.832968 4.578048 3.172053 145 H 14.038928 4.753450 3.175874 146 H 17.193959 11.705742 3.829120 147 H 17.745694 10.391367 2.716390 148 H 17.657371 10.104831 4.498550 149 H 10.926659 7.078438 0.523932 150 H 10.326124 8.628115 1.216758 151 H 9.520954 7.076077 1.646571 152 H 10.981988 1.650848 3.070069 153 H 11.449009 1.085639 4.698469 154 H 12.485616 2.265867 3.829062 155 H 11.751545 1.671699 10.854007 156 H 11.414948 1.063324 9.207581 157 H 10.109919 1.860093 10.146710 158 H 11.312008 7.926352 12.156641 159 H 10.557114 6.735360 13.271028 160 H 9.826588 8.370598 13.087516 ---------------------------------------------------------------------- Energy is -20.789757148 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.668 4.544 Dihedral: 7 39 9 40 -6.890 -5.496 Dihedral: 40 9 31 10 6.352 5.258 Dihedral: 10 31 23 28 -6.644 -5.341 Dihedral: 28 23 12 14 6.155 4.829 Dihedral: 14 12 6 13 -6.445 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 47 -18978.9721672 -0.0008622 0.007017 0.027501 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.591800Ha -20.4093901Ha 1.43E-02 44.0m 1 Ef -18978.585643Ha -20.4032328Ha 1.12E-02 44.0m 2 Ef -18978.593096Ha -20.4106855Ha 2.42E-03 44.1m 3 Ef -18978.592480Ha -20.4100704Ha 1.20E-03 44.1m 4 Ef -18978.592382Ha -20.4099716Ha 8.16E-04 44.2m 5 Ef -18978.592343Ha -20.4099333Ha 4.99E-04 44.2m 6 Ef -18978.592353Ha -20.4099425Ha 8.95E-05 44.3m 7 Ef -18978.592371Ha -20.4099607Ha 3.91E-05 44.3m 8 Ef -18978.592376Ha -20.4099655Ha 1.94E-05 44.4m 9 Ef -18978.592377Ha -20.4099671Ha 1.09E-05 44.4m 10 Ef -18978.592378Ha -20.4099679Ha 6.31E-06 44.5m 11 Ef -18978.592379Ha -20.4099686Ha 2.60E-06 44.5m 12 Ef -18978.592379Ha -20.4099689Ha 1.31E-06 44.6m 13 Ef -18978.592379Ha -20.4099691Ha 7.86E-07 44.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16906Ha -4.600eV Energy of Lowest Unoccupied Molecular Orbital: -0.11097Ha -3.020eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.863112 21.325317 17.767683 0.002063 -0.000141 -0.000902 df S 14.511106 23.048985 21.368792 -0.000363 -0.001697 0.000808 df Au 15.896245 18.558577 8.701107 -0.000729 -0.002437 0.002268 df S 13.057164 18.640158 5.062875 0.001104 0.001382 -0.001598 df Au 18.000325 24.369605 13.237812 -0.000741 0.000953 -0.000617 df Au 21.797435 26.651290 16.332225 0.003247 0.007260 0.000327 df Au 13.668853 25.255801 10.133859 -0.005543 0.005451 -0.000678 df Au 14.719550 15.524979 13.139293 0.001179 -0.000215 -0.001159 df Au 10.695937 17.528140 16.257124 -0.009203 -0.000955 0.000931 df Au 15.966599 11.295112 10.084324 -0.002161 -0.005741 -0.000186 df Au 23.339478 22.498831 13.343014 0.000090 -0.000220 0.000456 df Au 27.406505 20.237161 15.565433 -0.008562 -0.002467 -0.000099 df Au 22.037760 26.905763 11.053382 -0.003160 -0.007042 -0.000427 df Au 27.137665 20.170986 10.299907 0.008504 0.000990 -0.000711 df Au 13.577267 20.884446 13.216380 0.000997 -0.000636 0.000043 df S 9.021994 15.711263 20.058797 -0.001112 0.001272 0.000648 df S 29.199200 19.101703 6.424588 0.000478 0.002186 -0.000138 df Au 23.957036 17.028239 13.334838 0.000310 -0.000163 0.000123 df Au 21.874986 19.482929 17.811714 0.000314 -0.002278 -0.001819 df S 24.555351 20.484826 21.447041 -0.000675 0.000699 0.001871 df Au 20.084307 21.872758 8.782309 -0.001914 -0.000308 0.001108 df S 21.712979 24.140859 5.064320 -0.000042 0.000022 0.002069 df Au 24.061982 12.557130 16.323461 0.005090 -0.006091 -0.000267 df S 21.124605 31.214302 9.770080 0.001382 0.000623 0.000174 df S 21.029915 28.926204 20.177704 0.001730 0.000624 0.000811 df Au 19.787392 13.435282 13.208431 -0.000572 0.001321 -0.000403 df S 26.487569 12.020656 20.118718 0.000403 -0.001586 -0.000118 df Au 24.338702 12.336706 11.049516 -0.005163 0.007712 -0.000688 df S 28.498221 10.891657 9.730124 -0.000208 -0.001186 -0.000583 df S 31.505466 18.542310 16.804085 0.001950 0.000996 0.000097 df Au 15.866011 10.936749 15.387061 0.002011 0.008646 0.000172 df S 12.380391 8.242157 16.626423 0.000512 -0.001331 0.000258 df S 13.896934 9.980959 6.250164 0.000838 -0.001668 -0.001445 df S 13.724150 27.715293 6.328692 -0.001729 -0.000348 0.000007 df Au 17.746293 16.079978 17.734836 -0.002213 0.001972 -0.001208 df S 17.451168 13.115360 21.275059 0.001897 -0.000136 0.000832 df Au 20.878256 16.585856 8.787240 0.002659 0.000575 0.001908 df S 22.133594 13.945550 5.208385 -0.001301 0.000137 -0.001238 df Au 13.387680 25.522550 15.403661 0.006081 -0.005470 -0.000388 df Au 10.393055 17.474581 10.989576 0.008682 0.000219 -0.000079 df S 7.087533 14.618084 9.545915 -0.001412 0.000243 -0.000750 df S 12.898242 29.864174 16.737509 -0.001582 0.000140 0.000186 df Au 10.654604 11.923596 18.397569 0.000223 0.000166 0.000050 df Au 10.427999 12.292429 7.798758 -0.000422 -0.000515 0.000039 df Au 16.926231 29.473861 18.551503 -0.000130 0.000008 0.000250 df Au 17.429702 29.537347 7.978508 -0.000096 0.000044 -0.000083 df Au 29.075782 15.220960 18.481700 -0.000699 -0.000813 0.000527 df Au 28.859412 14.926046 7.944950 0.000148 -0.000383 0.000292 df Au 20.970964 10.128294 7.197027 -0.000623 0.001016 -0.000218 df S 19.733303 6.216031 8.976575 0.000124 0.000101 -0.001640 df Au 20.935865 6.622679 13.232549 -0.000130 0.000370 0.000204 df Au 19.767978 9.889818 19.272888 -0.000604 0.002721 0.001564 df S 22.204361 6.550706 17.486826 0.000992 -0.001116 0.001540 df Au 25.521417 25.092005 7.139635 -0.003941 -0.001700 -0.002496 df S 29.496482 25.941640 9.084449 0.000966 -0.001183 -0.001000 df Au 28.509665 26.694194 13.355861 -0.000325 -0.000068 0.000664 df Au 26.306065 24.075982 19.454867 -0.001277 0.000324 0.000116 df S 27.927293 27.811132 17.616942 0.000402 -0.000051 0.001387 df Au 10.254550 21.470211 7.073355 0.001069 0.000491 0.000161 df S 7.500116 24.498959 8.868209 -0.000064 -0.000017 -0.002639 df Au 7.235752 23.243435 13.127474 0.000319 -0.000034 -0.000122 df Au 10.585780 22.688013 19.298894 0.001803 -0.000516 0.001401 df S 6.554080 22.175384 17.392581 -0.000713 -0.001140 0.002280 df Au 18.882088 19.036186 13.266286 -0.001157 0.001305 0.000065 df C 5.339123 16.061979 6.927424 0.000214 -0.001111 0.000566 df C 13.155657 6.614942 6.706008 0.000396 0.000348 0.000498 df C 5.586114 15.662195 19.557903 0.001292 0.000420 -0.000227 df C 13.260147 6.206033 19.286935 -0.000344 0.000792 -0.000865 df C 4.333798 24.566633 18.582756 0.000118 -0.000269 -0.000173 df C 4.302461 24.101529 7.581178 0.000992 0.000512 0.000306 df C 14.526290 20.505463 2.532403 -0.000258 -0.001322 0.001723 df C 14.439052 20.587096 23.807921 -0.000693 0.001728 -0.000626 df C 10.648122 30.044949 19.361347 0.000875 -0.000200 -0.001048 df C 22.702390 31.937391 19.756115 -0.000376 -0.001337 -0.000238 df C 23.181720 32.096631 7.127474 -0.000854 -0.000404 0.000980 df C 11.190523 30.054219 6.743854 0.000781 -0.000953 0.000296 df C 22.567090 21.729128 2.688204 0.001084 0.001045 0.000268 df C 30.856134 28.922262 7.903053 0.000579 0.000523 -0.000157 df C 31.078354 28.525150 18.882215 -0.000992 -0.000044 -0.000162 df C 22.525008 21.787278 23.943911 0.000253 -0.001024 -0.001435 df C 32.704430 20.356560 19.502925 -0.000531 -0.000723 -0.001139 df C 28.155779 9.005263 19.716088 -0.000327 0.000791 0.000250 df C 28.198492 8.595134 7.154596 0.000933 0.000854 0.000742 df C 32.503238 20.065564 6.889327 -0.001687 -0.000052 0.000435 df C 19.793464 14.283768 2.673306 0.000816 0.000345 0.001586 df C 21.660233 3.677557 7.591642 -0.000443 0.000101 0.000602 df C 21.122881 3.504495 18.767353 0.000051 -0.000052 -0.000904 df C 19.588434 14.288815 23.740348 -0.000723 -0.001213 -0.000550 df H 4.595145 14.564522 5.695291 -0.000205 -0.000988 -0.001079 df H 6.550166 17.354229 5.851949 0.000634 0.000257 0.000600 df H 3.772650 17.115752 7.795121 -0.000565 0.000083 0.001498 df H 11.875906 6.323171 8.312602 -0.001350 -0.000557 0.001701 df H 14.957189 5.638606 7.048208 0.001707 -0.000028 0.000893 df H 12.283671 5.947457 4.939220 -0.000204 0.000151 -0.002443 df H 4.719320 14.877264 21.279062 -0.000212 -0.000242 0.002407 df H 5.077510 14.531234 17.895569 -0.000390 -0.000543 -0.001713 df H 4.990833 17.632443 19.266960 0.000217 0.001673 -0.001136 df H 14.739930 4.915945 18.618725 0.000408 0.000009 -0.000246 df H 11.567745 5.123659 19.819319 -0.001713 -0.000707 -0.000736 df H 13.960014 7.303011 20.898436 -0.000106 0.000143 0.000676 df H 4.362624 24.474387 20.651682 -0.000028 -0.000608 -0.000562 df H 2.441314 24.062041 17.891112 -0.001388 0.000193 0.000173 df H 4.819064 26.468826 17.937295 -0.001242 -0.000794 -0.000647 df H 3.445251 22.321245 8.188130 -0.000373 0.001373 0.000464 df H 4.446555 24.164471 5.515040 0.000416 0.000073 0.000350 df H 3.150036 25.697225 8.249182 -0.001411 0.001138 -0.000113 df H 13.379191 20.167917 0.827886 -0.002328 -0.000929 -0.001258 df H 16.460616 19.810026 2.245501 0.001411 -0.000142 -0.000172 df H 14.560544 22.534731 2.956901 -0.001002 0.001047 -0.001692 df H 16.269378 20.680262 24.793499 0.001979 0.001266 0.001015 df H 14.144072 18.705328 22.989049 -0.000499 -0.000530 0.000029 df H 12.903723 21.025480 25.138759 -0.001504 0.000204 0.000999 df H 11.255481 28.876979 20.959127 0.000676 -0.000098 0.000168 df H 8.818996 29.370384 18.653077 0.000003 -0.000564 -0.000552 df H 10.506734 32.041997 19.920683 0.000290 0.001763 -0.000820 df H 21.974714 32.980402 18.119159 -0.000358 0.000406 -0.001508 df H 24.705358 31.476981 19.455302 0.000867 -0.000862 -0.001043 df H 22.456541 33.038465 21.503594 0.000032 0.000208 0.002170 df H 22.677568 34.027642 6.545822 -0.000484 0.001518 0.000297 df H 22.986353 30.781635 5.539742 -0.000263 -0.000187 -0.000260 df H 25.131961 32.053985 7.830791 -0.000155 -0.000418 0.000642 df H 9.425686 28.998991 7.042809 -0.000748 -0.001142 0.000949 df H 11.081187 31.175012 4.995879 -0.000261 0.000345 -0.002114 df H 11.553528 31.281019 8.375361 0.000210 0.000963 0.001403 df H 24.386343 22.176005 1.790876 0.001341 -0.001225 -0.002524 df H 21.073387 21.788170 1.237088 -0.000839 0.001702 -0.002493 df H 22.668337 19.860776 3.577212 -0.000462 -0.000267 0.001038 df H 30.841044 28.822938 5.831640 0.000328 -0.001412 -0.000484 df H 32.820290 29.037826 8.580346 0.002591 0.001032 -0.000062 df H 29.793035 30.565809 8.575412 0.000774 0.000200 0.001531 df H 31.595732 30.427568 18.227365 0.000714 0.001205 0.000414 df H 32.500048 27.164498 18.250291 -0.000206 0.001427 -0.000370 df H 30.948901 28.524971 20.950384 -0.000098 0.000521 -0.000274 df H 20.950600 20.471546 24.255818 -0.001297 -0.000311 0.000180 df H 21.794351 23.668683 23.474317 0.000669 0.001206 0.001716 df H 23.716380 21.903337 25.644881 0.002421 -0.000070 0.000559 df H 33.034270 22.286510 18.817172 -0.000631 0.000292 -0.001452 df H 34.496239 19.495125 20.118491 0.002137 -0.001111 0.000373 df H 31.344210 20.388933 21.065419 -0.000585 -0.000378 0.000939 df H 28.546757 8.619994 17.716209 -0.000696 -0.000635 -0.001901 df H 26.890510 7.538539 20.469159 -0.002327 -0.000866 0.000780 df H 29.919357 9.095870 20.806963 0.001176 0.001026 0.000489 df H 28.010332 6.735481 8.063551 0.000020 -0.000492 0.001420 df H 29.919405 8.646113 5.991871 0.001267 0.000180 -0.001091 df H 26.526149 8.984601 5.993824 -0.000662 0.000058 0.000392 df H 32.497047 22.116330 7.230443 -0.000460 0.001644 0.001193 df H 33.521893 19.618739 5.131122 -0.000044 -0.000189 -0.002433 df H 33.371972 19.096597 8.506677 0.001198 -0.000560 0.001884 df H 20.636646 13.366574 1.006885 0.002402 -0.001555 -0.000508 df H 19.510361 16.306680 2.308153 -0.000171 0.001180 0.000216 df H 17.986864 13.380363 3.139070 -0.000328 -0.001761 -0.001241 df H 20.759869 3.143428 5.797745 -0.001040 -0.000816 -0.000338 df H 21.640870 2.054221 8.881249 0.000430 -0.000769 -0.000006 df H 23.603691 4.293226 7.254633 -0.001144 -0.000234 -0.000491 df H 22.193807 3.179043 20.518528 0.001909 -0.000176 0.000252 df H 21.566206 2.013847 17.395898 -0.000292 -0.000822 -0.000437 df H 19.093236 3.520517 19.160766 0.000560 0.000255 0.000250 df H 21.381397 14.967983 22.951430 0.000896 -0.000273 0.000252 df H 19.950767 12.727384 25.061461 0.000471 -0.001594 0.000222 df H 18.578756 15.824167 24.716602 -0.002240 0.001045 0.001009 df binding energy -20.7906941Ha -565.74381eV -13046.618kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.2005941Ha Electrostatic = -4.8298402Ha Exchange-correlation = 7.3145429Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3807249Ha ===================== Total DFT-D energy = -18978.9731042Ha Total Energy Binding E Time Iter Ef -18978.973104Ha -20.7906941Ha 44.8m 15 Df binding energy extrapolated to T=0K -20.7906941 Ha -565.74381 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 48 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.923575 11.284872 9.402253 2 S 7.678946 12.196998 11.307878 3 Au 8.411931 9.820776 4.604427 4 S 6.909554 9.863947 2.679158 5 Au 9.525362 12.895840 7.005148 6 Au 11.534706 14.103255 8.642641 7 Au 7.233245 13.364794 5.362607 8 Au 7.789250 8.215465 6.953014 9 Au 5.660046 9.275492 8.602899 10 Au 8.449160 5.977116 5.336394 11 Au 12.350720 11.905869 7.060819 12 Au 14.502898 10.709045 8.236872 13 Au 11.661880 14.237917 5.849198 14 Au 14.360634 10.674026 5.450476 15 Au 7.184781 11.051573 6.993807 16 S 4.774234 8.314042 10.614658 17 S 15.451551 10.108186 3.399746 18 Au 12.677518 9.010956 7.056492 19 Au 11.575744 10.309922 9.425553 20 S 12.994132 10.840103 11.349285 21 Au 10.628158 11.574565 4.647398 22 S 11.490014 12.774792 2.679923 23 Au 12.733053 6.644947 8.638004 24 S 11.178659 16.517897 5.170104 25 S 11.128552 15.307088 10.677581 26 Au 10.471037 7.109645 6.989601 27 S 14.016618 6.361057 10.646367 28 Au 12.879486 6.528304 5.847152 29 S 15.080609 5.763616 5.148960 30 S 16.671975 9.812168 8.892339 31 Au 8.395932 5.787478 8.142482 32 S 6.551421 4.361562 8.798324 33 S 7.353941 5.281696 3.307445 34 S 7.262507 14.666301 3.349000 35 Au 9.390934 8.509158 9.384871 36 S 9.234760 6.940349 11.258277 37 Au 11.048297 8.776857 4.650007 38 S 11.712594 7.379667 2.756159 39 Au 7.084455 13.505952 8.151266 40 Au 5.499768 9.247150 5.815433 41 S 3.750561 7.735557 5.051481 42 S 6.825456 15.803440 8.857108 43 Au 5.638173 6.309695 9.735574 44 Au 5.518259 6.504873 4.126925 45 Au 8.956976 15.596896 9.817033 46 Au 9.223401 15.630491 4.222044 47 Au 15.386241 8.054585 9.780094 48 Au 15.271743 7.898523 4.204286 49 Au 11.097356 5.359662 3.808503 50 S 10.442414 3.289382 4.750199 51 Au 11.078783 3.504571 7.002363 52 Au 10.460763 5.233466 10.198773 53 S 11.750042 3.466484 9.253630 54 Au 13.505352 13.278117 3.778132 55 S 15.608866 13.727725 4.807283 56 Au 15.086665 14.125959 7.067617 57 Au 13.920570 12.740461 10.295072 58 S 14.778487 14.717017 9.322484 59 Au 5.426474 11.361546 3.743058 60 S 3.968891 12.964291 4.692854 61 Au 3.828995 12.299896 6.946760 62 Au 5.601754 12.005979 10.212535 63 S 3.468270 11.734708 9.203757 64 Au 9.991971 10.073516 7.020216 65 C 2.825342 8.499633 3.665835 66 C 6.961674 3.500477 3.548666 67 C 2.956044 8.288077 10.349596 68 C 7.016968 3.284091 10.206206 69 C 2.293347 13.000102 9.833571 70 C 2.276764 12.753980 4.011787 71 C 7.686981 10.851024 1.340090 72 C 7.640817 10.894222 12.598609 73 C 5.634744 15.899103 10.245584 74 C 12.013587 16.900540 10.454486 75 C 12.267238 16.984806 3.771697 76 C 5.921770 15.904008 3.568694 77 C 11.941990 11.498559 1.422536 78 C 16.328363 15.305002 4.182116 79 C 16.445956 15.094859 9.992038 80 C 11.919721 11.529331 12.670572 81 C 17.306439 10.772227 10.320504 82 C 14.899397 4.765380 10.433304 83 C 14.921999 4.548349 3.786049 84 C 17.199973 10.618239 3.645675 85 C 10.474250 7.558644 1.414653 86 C 11.462102 1.946079 4.017324 87 C 11.177747 1.854499 9.931256 88 C 10.365753 7.561315 12.562851 89 H 2.431646 7.707213 3.013818 90 H 3.466199 9.183463 3.096718 91 H 1.996401 9.057266 4.125000 92 H 6.284459 3.346078 4.398840 93 H 7.915004 2.983822 3.729751 94 H 6.500239 3.147259 2.613723 95 H 2.497357 7.872709 11.260395 96 H 2.686903 7.689598 9.469927 97 H 2.641035 9.330687 10.195636 98 H 7.800035 2.601406 9.852605 99 H 6.121387 2.711324 10.487932 100 H 7.387321 3.864587 11.058976 101 H 2.308601 12.951288 10.928399 102 H 1.291888 12.733084 9.467569 103 H 2.550139 14.006699 9.492008 104 H 1.823148 11.811894 4.332972 105 H 2.353016 12.787288 2.918433 106 H 1.666928 13.598386 4.365279 107 H 7.079963 10.672402 0.438098 108 H 8.710583 10.483014 1.188268 109 H 7.705108 11.924866 1.564725 110 H 8.609384 10.943523 13.120155 111 H 7.484721 9.898433 12.165281 112 H 6.828356 11.126205 13.302858 113 H 5.956144 15.281039 11.091092 114 H 4.666812 15.542138 9.870783 115 H 5.559924 16.955894 10.541571 116 H 11.628518 17.452477 9.588246 117 H 13.073513 16.656901 10.295302 118 H 11.883490 17.483203 11.379212 119 H 12.000452 18.006652 3.463900 120 H 12.163854 16.288940 2.931505 121 H 13.299261 16.962238 4.143876 122 H 4.987858 15.345605 3.726894 123 H 5.863912 16.497106 2.643705 124 H 6.113864 16.553202 4.432050 125 H 12.904697 11.735036 0.947691 126 H 11.151556 11.529803 0.654639 127 H 11.995567 10.509870 1.892979 128 H 16.320378 15.252442 3.085971 129 H 17.367749 15.366156 4.540523 130 H 15.765795 16.174730 4.537913 131 H 16.719741 16.101576 9.645506 132 H 17.198285 14.374833 9.657638 133 H 16.377453 15.094765 11.086466 134 H 11.086580 10.833075 12.835626 135 H 11.533074 12.524928 12.422073 136 H 12.550168 11.590747 13.570686 137 H 17.480983 11.793513 9.957618 138 H 18.254623 10.316376 10.646247 139 H 16.586642 10.789359 11.147340 140 H 15.106293 4.561504 9.375014 141 H 14.229845 3.989223 10.831812 142 H 15.832642 4.813327 11.010570 143 H 14.822429 3.564263 4.267048 144 H 15.832668 4.575326 3.170762 145 H 14.037033 4.754446 3.171795 146 H 17.196697 11.703458 3.826185 147 H 17.739022 10.381789 2.715273 148 H 17.659687 10.105484 4.501540 149 H 10.920443 7.073287 0.532820 150 H 10.324438 8.629123 1.221422 151 H 9.518238 7.080583 1.661124 152 H 10.985649 1.663431 3.068034 153 H 11.451855 1.087047 4.699754 154 H 12.490535 2.271877 3.838987 155 H 11.744457 1.682277 10.857937 156 H 11.412345 1.065682 9.205513 157 H 10.103705 1.862978 10.139441 158 H 11.314548 7.920715 12.145373 159 H 10.557491 6.735042 13.261954 160 H 9.831454 8.373789 13.079462 ---------------------------------------------------------------------- Energy is -20.790694120 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.670 4.544 Dihedral: 7 39 9 40 -6.765 -5.496 Dihedral: 40 9 31 10 6.201 5.258 Dihedral: 10 31 23 28 -6.527 -5.341 Dihedral: 28 23 12 14 6.112 4.829 Dihedral: 14 12 6 13 -6.468 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 48 -18978.9731042 -0.0009370 0.003941 0.031459 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.592303Ha -20.4098929Ha 1.43E-02 44.9m 1 Ef -18978.586275Ha -20.4038647Ha 1.12E-02 45.0m 2 Ef -18978.593736Ha -20.4113262Ha 2.43E-03 45.0m 3 Ef -18978.593097Ha -20.4106866Ha 1.19E-03 45.1m 4 Ef -18978.592997Ha -20.4105874Ha 7.93E-04 45.1m 5 Ef -18978.592961Ha -20.4105505Ha 4.79E-04 45.2m 6 Ef -18978.592972Ha -20.4105617Ha 9.02E-05 45.2m 7 Ef -18978.592990Ha -20.4105801Ha 3.88E-05 45.2m 8 Ef -18978.592995Ha -20.4105848Ha 1.93E-05 45.3m 9 Ef -18978.592996Ha -20.4105863Ha 1.08E-05 45.3m 10 Ef -18978.592997Ha -20.4105871Ha 6.27E-06 45.4m 11 Ef -18978.592998Ha -20.4105877Ha 2.61E-06 45.4m 12 Ef -18978.592998Ha -20.4105879Ha 1.37E-06 45.5m 13 Ef -18978.592998Ha -20.4105881Ha 8.42E-07 45.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16921Ha -4.604eV Energy of Lowest Unoccupied Molecular Orbital: -0.11081Ha -3.015eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.872114 21.326510 17.767909 0.002414 -0.000513 -0.001051 df S 14.512580 23.061637 21.364369 -0.000589 -0.000960 0.001366 df Au 15.895167 18.545076 8.697069 -0.000510 -0.002357 0.001657 df S 13.049754 18.627124 5.071158 0.000516 0.000972 -0.000701 df Au 18.000964 24.373182 13.235476 -0.000694 0.001078 -0.000676 df Au 21.809083 26.645310 16.331327 0.003503 0.007028 0.000078 df Au 13.661961 25.260695 10.142572 -0.005633 0.005703 -0.000627 df Au 14.712901 15.519894 13.146859 0.000834 -0.000320 -0.000725 df Au 10.695355 17.531212 16.249671 -0.009069 -0.001023 0.000804 df Au 15.977060 11.286438 10.083497 -0.002171 -0.006262 -0.000741 df Au 23.333661 22.502336 13.342849 -0.000232 0.000466 0.000582 df Au 27.406475 20.245489 15.560338 -0.008017 -0.002635 0.000000 df Au 22.043456 26.907109 11.058324 -0.003064 -0.007086 -0.000154 df Au 27.133214 20.176123 10.300031 0.008564 0.000964 -0.000785 df Au 13.582327 20.882713 13.220048 0.000613 -0.001011 0.000084 df S 9.026727 15.715084 20.047352 -0.000751 0.001271 0.000278 df S 29.196290 19.098663 6.431271 0.000611 0.001771 0.000169 df Au 23.961138 17.027787 13.331684 0.000451 0.000035 0.000085 df Au 21.877512 19.488453 17.811565 0.000201 -0.001903 -0.001494 df S 24.564861 20.474014 21.438889 -0.000185 0.000585 0.001238 df Au 20.073933 21.859512 8.783667 -0.002358 -0.001063 0.001725 df S 21.703814 24.144565 5.058020 -0.001394 -0.000808 -0.001272 df Au 24.056140 12.548044 16.321702 0.004800 -0.006406 -0.000514 df S 21.127097 31.206881 9.766567 0.000942 -0.000053 0.000394 df S 21.029336 28.922761 20.170408 0.001212 0.000388 0.000749 df Au 19.788474 13.434865 13.215070 -0.000172 0.001219 -0.000320 df S 26.487774 12.026923 20.116888 0.000631 -0.000979 0.000208 df Au 24.328057 12.326081 11.051723 -0.005652 0.007470 -0.000686 df S 28.493749 10.895998 9.728947 0.000089 -0.000013 -0.000366 df S 31.489720 18.544024 16.809459 0.000475 -0.000226 0.000164 df Au 15.866547 10.934074 15.382360 0.001917 0.008669 0.000113 df S 12.385781 8.245334 16.627054 0.000772 -0.000663 -0.000093 df S 13.894519 9.988004 6.259578 0.000361 -0.001308 -0.001093 df S 13.723148 27.708307 6.336835 -0.001855 -0.000457 0.000028 df Au 17.753859 16.081699 17.734921 -0.001851 0.002226 -0.001404 df S 17.435243 13.111890 21.274751 0.001067 -0.000043 0.001875 df Au 20.867992 16.574667 8.788182 0.002182 0.000425 0.001696 df S 22.147054 13.947066 5.210833 -0.000729 0.000233 -0.001250 df Au 13.385565 25.521934 15.401881 0.005902 -0.005558 -0.000560 df Au 10.397277 17.491497 10.987887 0.008994 0.000824 0.000176 df S 7.094584 14.624958 9.544968 -0.000569 -0.000610 -0.000583 df S 12.898320 29.861729 16.740736 -0.000961 0.000077 -0.000210 df Au 10.656257 11.927068 18.392637 0.000061 0.000421 0.000028 df Au 10.433519 12.296895 7.811145 -0.000155 -0.000656 0.000332 df Au 16.928799 29.469968 18.547383 0.000210 -0.000049 0.000230 df Au 17.430905 29.532145 7.983668 0.000096 0.000202 0.000217 df Au 29.067160 15.232428 18.480398 -0.000312 0.000128 0.000005 df Au 28.854220 14.931300 7.956530 0.000104 -0.000056 0.000589 df Au 20.973878 10.128523 7.197841 -0.000750 0.000818 -0.000141 df S 19.728103 6.219581 8.976778 -0.000330 0.000625 -0.001930 df Au 20.935922 6.614327 13.232214 -0.000227 -0.000245 -0.000182 df Au 19.759845 9.881061 19.259945 0.000436 0.000941 0.000287 df S 22.204935 6.560920 17.493232 0.000889 0.000503 0.002946 df Au 25.531886 25.099968 7.158372 0.000097 -0.000620 -0.000058 df S 29.489595 25.933670 9.071740 -0.000951 -0.002317 -0.003337 df Au 28.514348 26.696805 13.356971 0.000091 0.000256 0.000810 df Au 26.306697 24.069837 19.455566 -0.001416 0.000296 0.000252 df S 27.917282 27.809127 17.626314 -0.000758 -0.000149 0.002619 df Au 10.255257 21.464941 7.072021 0.001381 0.000175 -0.000169 df S 7.505600 24.501153 8.862685 0.000473 0.000462 -0.003344 df Au 7.226075 23.246715 13.128650 -0.000243 0.000083 0.000165 df Au 10.587009 22.693680 19.287575 0.000805 -0.000591 0.000652 df S 6.562347 22.172145 17.399447 0.000427 -0.001544 0.003236 df Au 18.883116 19.033672 13.268888 -0.001031 0.001455 0.000280 df C 5.341592 16.066935 6.921868 -0.000106 -0.000915 0.000387 df C 13.152048 6.623192 6.708667 0.000251 0.000485 0.000217 df C 5.589959 15.656733 19.556098 0.001308 0.000184 0.000078 df C 13.267830 6.208941 19.289817 -0.000513 0.000530 -0.000581 df C 4.345122 24.569744 18.585431 0.000187 -0.000842 -0.000155 df C 4.306634 24.091516 7.579011 0.001013 0.000806 0.000073 df C 14.525277 20.506559 2.550504 -0.000453 -0.001687 0.001618 df C 14.437434 20.586410 23.788660 -0.000296 0.002182 -0.000861 df C 10.644521 30.037771 19.367203 0.000543 -0.000002 -0.000646 df C 22.698164 31.938260 19.754293 -0.000428 -0.001187 -0.000013 df C 23.186127 32.091562 7.122029 -0.000690 -0.000069 0.000623 df C 11.195626 30.052731 6.746269 0.000922 -0.000916 0.000099 df C 22.570683 21.731548 2.703192 0.000664 0.001054 0.000204 df C 30.843307 28.921434 7.900177 0.000575 -0.000091 -0.000088 df C 31.076568 28.514135 18.882402 -0.001119 0.000214 -0.000086 df C 22.527041 21.785926 23.925344 0.000784 -0.001607 -0.001600 df C 32.697733 20.361051 19.507407 -0.000122 -0.000471 -0.000657 df C 28.161182 9.013666 19.714170 -0.000590 0.001004 0.000333 df C 28.193805 8.596114 7.149890 0.000890 0.000457 0.000485 df C 32.500279 20.058313 6.889336 -0.001849 -0.000241 0.000071 df C 19.792272 14.285165 2.690025 0.001643 0.000389 0.001802 df C 21.666101 3.685246 7.595086 -0.000880 -0.000135 0.000695 df C 21.116173 3.511615 18.765950 0.000592 0.000013 -0.001129 df C 19.588335 14.288345 23.722517 -0.001320 -0.001193 -0.000739 df H 4.591852 14.567255 5.695357 -0.000417 -0.000990 -0.001100 df H 6.552157 17.356472 5.840802 0.000707 0.000561 0.000412 df H 3.775988 17.124818 7.786445 -0.000723 0.000152 0.001249 df H 11.879635 6.320649 8.318197 -0.001039 -0.000852 0.001585 df H 14.950245 5.639481 7.040993 0.001216 -0.000101 0.000910 df H 12.276183 5.967056 4.942562 0.000261 0.000622 -0.001796 df H 4.732270 14.865775 21.277321 0.000042 0.000116 0.002103 df H 5.075835 14.533834 17.890048 -0.000580 -0.000307 -0.001814 df H 4.983764 17.624123 19.274937 0.000072 0.001261 -0.001121 df H 14.741813 4.914183 18.618834 0.000221 -0.000028 -0.000128 df H 11.577465 5.127889 19.828580 -0.001378 -0.000809 -0.000775 df H 13.976651 7.306897 20.896878 0.000030 0.000185 0.000651 df H 4.370676 24.480050 20.655498 0.000303 -0.000312 -0.000223 df H 2.453283 24.070797 17.881793 -0.001954 -0.000091 -0.000354 df H 4.840846 26.473796 17.946001 -0.001011 -0.000046 -0.000597 df H 3.457583 22.304045 8.181843 -0.000688 0.000859 0.000571 df H 4.452427 24.158361 5.512407 0.000768 -0.000184 0.000078 df H 3.149341 25.679445 8.259901 -0.001524 0.001305 0.000474 df H 13.375358 20.182835 0.845685 -0.002344 -0.000901 -0.001142 df H 16.459796 19.812501 2.255527 0.001732 0.000042 -0.000317 df H 14.566449 22.534619 2.988163 -0.000787 0.001642 -0.001660 df H 16.264561 20.666218 24.780215 0.001744 0.001076 0.001159 df H 14.130567 18.704724 22.971062 -0.000815 -0.001017 0.000380 df H 12.902600 21.025867 25.116809 -0.001093 0.000068 0.000314 df H 11.248892 28.863182 20.962013 0.000719 -0.000278 0.000349 df H 8.813646 29.371782 18.655019 -0.000162 -0.000392 -0.000484 df H 10.505500 32.033057 19.930268 0.000156 0.001505 -0.000981 df H 21.979230 32.981805 18.113136 -0.000107 0.000523 -0.001761 df H 24.704491 31.487358 19.462120 0.000908 -0.000556 -0.001161 df H 22.440146 33.033382 21.502828 0.000024 -0.000161 0.002097 df H 22.681167 34.021527 6.538094 -0.000284 0.001571 0.000355 df H 22.994215 30.770932 5.537913 -0.000313 -0.000439 -0.000305 df H 25.135462 32.055002 7.828857 -0.000078 -0.000287 0.000639 df H 9.424115 29.007115 7.034583 -0.000702 -0.000824 0.000916 df H 11.101185 31.171336 4.998328 -0.000097 -0.000242 -0.001722 df H 11.550886 31.277116 8.381356 -0.000028 0.000946 0.001510 df H 24.385607 22.188120 1.811398 0.000257 -0.001498 -0.001466 df H 21.079661 21.777744 1.255355 0.000005 0.001900 -0.001250 df H 22.689403 19.866619 3.590618 -0.000249 0.000620 0.000319 df H 30.831675 28.825884 5.827784 -0.000051 -0.001339 -0.000733 df H 32.805647 29.042724 8.588499 0.003293 0.000994 0.000399 df H 29.769508 30.563142 8.567212 0.000332 0.000904 0.001491 df H 31.600944 30.413034 18.218022 0.000828 0.001660 -0.000049 df H 32.493916 27.143916 18.253848 0.000445 0.000981 -0.000434 df H 30.945760 28.513844 20.950966 -0.000366 0.000108 -0.000125 df H 20.951155 20.473019 24.245982 -0.001673 -0.000140 0.000267 df H 21.788967 23.663095 23.443192 0.000316 0.001637 0.001759 df H 23.714695 21.919855 25.627491 0.002388 0.000080 0.000499 df H 33.036649 22.288677 18.819778 -0.000460 0.000330 -0.001330 df H 34.485701 19.493366 20.120993 0.001775 -0.000901 0.000200 df H 31.338183 20.398756 21.070251 -0.000571 -0.000405 0.000921 df H 28.565876 8.620628 17.717732 -0.000440 -0.001224 -0.001926 df H 26.900001 7.541788 20.461558 -0.001913 -0.000836 0.000572 df H 29.918451 9.106674 20.812995 0.000811 0.000981 0.000302 df H 28.000052 6.735358 8.054361 0.000060 -0.000525 0.000997 df H 29.916916 8.640203 5.990887 0.001148 -0.000085 -0.000997 df H 26.523988 8.987580 5.986190 -0.000707 -0.000111 0.000383 df H 32.503218 22.109594 7.222663 -0.000193 0.001334 0.001274 df H 33.512597 19.601704 5.132394 -0.000488 -0.000065 -0.001959 df H 33.372560 19.098436 8.509694 0.001268 -0.000233 0.001785 df H 20.619607 13.359203 1.021404 0.002326 -0.001460 -0.000373 df H 19.507080 16.306497 2.315823 -0.000528 0.001141 0.000044 df H 17.982827 13.391516 3.170529 -0.000915 -0.001735 -0.001186 df H 20.770691 3.165713 5.792698 -0.001655 -0.000423 -0.000893 df H 21.645725 2.058029 8.882742 0.000809 -0.001104 0.000651 df H 23.613769 4.305526 7.274708 -0.000190 -0.000012 -0.000352 df H 22.176252 3.195808 20.527143 0.002235 0.000376 0.000871 df H 21.561673 2.019045 17.393803 -0.000629 -0.001384 -0.001209 df H 19.081502 3.526550 19.145796 -0.000285 0.000074 0.000258 df H 21.384365 14.956374 22.927796 0.001440 -0.000224 0.000321 df H 19.950835 12.729152 25.044349 0.000382 -0.001301 -0.000219 df H 18.593165 15.830361 24.702872 -0.002084 0.001015 0.001098 df binding energy -20.7917345Ha -565.77212eV -13047.271kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.2901663Ha Electrostatic = -4.7440706Ha Exchange-correlation = 7.3177264Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3811463Ha ===================== Total DFT-D energy = -18978.9741446Ha Total Energy Binding E Time Iter Ef -18978.974145Ha -20.7917345Ha 45.7m 15 Df binding energy extrapolated to T=0K -20.7917345 Ha -565.77212 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 49 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.928338 11.285503 9.402373 2 S 7.679726 12.203693 11.305537 3 Au 8.411360 9.813632 4.602291 4 S 6.905632 9.857049 2.683541 5 Au 9.525700 12.897733 7.003912 6 Au 11.540870 14.100091 8.642166 7 Au 7.229599 13.367384 5.367218 8 Au 7.785732 8.212774 6.957018 9 Au 5.659738 9.277118 8.598956 10 Au 8.454696 5.972526 5.335957 11 Au 12.347642 11.907724 7.060732 12 Au 14.502882 10.713451 8.234176 13 Au 11.664894 14.238629 5.851813 14 Au 14.358279 10.676744 5.450542 15 Au 7.187458 11.050656 6.995748 16 S 4.776738 8.316064 10.608602 17 S 15.450011 10.106577 3.403282 18 Au 12.679688 9.010717 7.054823 19 Au 11.577081 10.312845 9.425475 20 S 12.999165 10.834381 11.344972 21 Au 10.622668 11.567556 4.648116 22 S 11.485164 12.776753 2.676589 23 Au 12.729961 6.640139 8.637073 24 S 11.179978 16.513970 5.168245 25 S 11.128245 15.305266 10.673720 26 Au 10.471609 7.109424 6.993114 27 S 14.016726 6.364374 10.645399 28 Au 12.873853 6.522681 5.848320 29 S 15.078243 5.765914 5.148337 30 S 16.663642 9.813075 8.895183 31 Au 8.396215 5.786063 8.139995 32 S 6.554273 4.363243 8.798658 33 S 7.352663 5.285424 3.312426 34 S 7.261977 14.662604 3.353309 35 Au 9.394937 8.510069 9.384916 36 S 9.226333 6.938514 11.258113 37 Au 11.042866 8.770936 4.650505 38 S 11.719716 7.380470 2.757454 39 Au 7.083336 13.505626 8.150324 40 Au 5.502002 9.256101 5.814539 41 S 3.754292 7.739194 5.050980 42 S 6.825497 15.802147 8.858816 43 Au 5.639049 6.311533 9.732964 44 Au 5.521181 6.507237 4.133480 45 Au 8.958334 15.594836 9.814853 46 Au 9.224038 15.627738 4.224775 47 Au 15.381679 8.060654 9.779405 48 Au 15.268996 7.901304 4.210414 49 Au 11.098898 5.359784 3.808933 50 S 10.439662 3.291260 4.750306 51 Au 11.078813 3.500151 7.002186 52 Au 10.456459 5.228833 10.191924 53 S 11.750346 3.471889 9.257019 54 Au 13.510892 13.282331 3.788047 55 S 15.605221 13.723507 4.800558 56 Au 15.089143 14.127341 7.068204 57 Au 13.920905 12.737209 10.295442 58 S 14.773189 14.715956 9.327444 59 Au 5.426848 11.358757 3.742352 60 S 3.971793 12.965452 4.689931 61 Au 3.823874 12.301632 6.947382 62 Au 5.602404 12.008978 10.206545 63 S 3.472644 11.732994 9.207391 64 Au 9.992515 10.072185 7.021593 65 C 2.826649 8.502256 3.662895 66 C 6.959764 3.504842 3.550074 67 C 2.958079 8.285186 10.348641 68 C 7.021033 3.285630 10.207732 69 C 2.299340 13.001748 9.834987 70 C 2.278973 12.748681 4.010640 71 C 7.686445 10.851603 1.349669 72 C 7.639961 10.893859 12.588417 73 C 5.632838 15.895304 10.248682 74 C 12.011351 16.900999 10.453522 75 C 12.269570 16.982123 3.768815 76 C 5.924470 15.903221 3.569972 77 C 11.943891 11.499840 1.430468 78 C 16.321575 15.304564 4.180593 79 C 16.445012 15.089031 9.992137 80 C 11.920797 11.528615 12.660747 81 C 17.302895 10.774604 10.322875 82 C 14.902256 4.769826 10.432289 83 C 14.919519 4.548868 3.783559 84 C 17.198407 10.614402 3.645680 85 C 10.473619 7.559384 1.423500 86 C 11.465207 1.950148 4.019146 87 C 11.174198 1.858267 9.930513 88 C 10.365701 7.561067 12.553416 89 H 2.429903 7.708659 3.013853 90 H 3.467252 9.184649 3.090819 91 H 1.998167 9.062064 4.120409 92 H 6.286432 3.344743 4.401800 93 H 7.911329 2.984285 3.725933 94 H 6.496276 3.157630 2.615491 95 H 2.504209 7.866630 11.259473 96 H 2.686016 7.690974 9.467006 97 H 2.637294 9.326284 10.199857 98 H 7.801031 2.600474 9.852663 99 H 6.126531 2.713562 10.492833 100 H 7.396125 3.866644 11.058152 101 H 2.312862 12.954285 10.930419 102 H 1.298222 12.737717 9.462637 103 H 2.561666 14.009330 9.496614 104 H 1.829674 11.802792 4.329645 105 H 2.356123 12.784054 2.917040 106 H 1.666560 13.588977 4.370951 107 H 7.077934 10.680296 0.447517 108 H 8.710149 10.484324 1.193573 109 H 7.708233 11.924807 1.581268 110 H 8.606835 10.936091 13.113125 111 H 7.477574 9.898114 12.155763 112 H 6.827762 11.126410 13.291243 113 H 5.952657 15.273738 11.092620 114 H 4.663981 15.542878 9.871811 115 H 5.559271 16.951164 10.546644 116 H 11.630908 17.453219 9.585059 117 H 13.073053 16.662392 10.298910 118 H 11.874814 17.480513 11.378807 119 H 12.002357 18.003417 3.459810 120 H 12.168014 16.283276 2.930537 121 H 13.301114 16.962776 4.142853 122 H 4.987027 15.349904 3.722541 123 H 5.874494 16.495161 2.645001 124 H 6.112465 16.551137 4.435223 125 H 12.904308 11.741448 0.958551 126 H 11.154876 11.524286 0.664305 127 H 12.006715 10.512962 1.900073 128 H 16.315420 15.254001 3.083930 129 H 17.360001 15.368748 4.544838 130 H 15.753345 16.173318 4.533573 131 H 16.722499 16.093884 9.640562 132 H 17.195040 14.363942 9.659521 133 H 16.375791 15.088876 11.086774 134 H 11.086874 10.833855 12.830421 135 H 11.530225 12.521971 12.405603 136 H 12.549276 11.599488 13.561484 137 H 17.482242 11.794660 9.958997 138 H 18.249047 10.315445 10.647571 139 H 16.583452 10.794557 11.149897 140 H 15.116411 4.561840 9.375820 141 H 14.234867 3.990942 10.827790 142 H 15.832162 4.819044 11.013762 143 H 14.816990 3.564198 4.262184 144 H 15.831350 4.572198 3.170241 145 H 14.035890 4.756022 3.167755 146 H 17.199962 11.699893 3.822069 147 H 17.734103 10.372775 2.715946 148 H 17.659998 10.106457 4.503136 149 H 10.911426 7.069386 0.540504 150 H 10.322702 8.629027 1.225481 151 H 9.516102 7.086485 1.677772 152 H 10.991377 1.675223 3.065364 153 H 11.454424 1.089062 4.700545 154 H 12.495868 2.278386 3.849610 155 H 11.735167 1.691149 10.862496 156 H 11.409946 1.068433 9.204404 157 H 10.097496 1.866170 10.131519 158 H 11.316118 7.914572 12.132867 159 H 10.557527 6.735977 13.252899 160 H 9.839079 8.377066 13.072197 ---------------------------------------------------------------------- Energy is -20.791734535 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.701 4.544 Dihedral: 7 39 9 40 -6.707 -5.496 Dihedral: 40 9 31 10 6.117 5.258 Dihedral: 10 31 23 28 -6.453 -5.341 Dihedral: 28 23 12 14 6.107 4.829 Dihedral: 14 12 6 13 -6.538 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 49 -18978.9741446 -0.0010404 0.003344 0.037401 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.593006Ha -20.4105960Ha 1.43E-02 45.8m 1 Ef -18978.587053Ha -20.4046433Ha 1.12E-02 45.9m 2 Ef -18978.594521Ha -20.4121114Ha 2.42E-03 45.9m 3 Ef -18978.593856Ha -20.4114462Ha 1.16E-03 46.0m 4 Ef -18978.593759Ha -20.4113488Ha 7.74E-04 46.0m 5 Ef -18978.593723Ha -20.4113132Ha 4.72E-04 46.1m 6 Ef -18978.593735Ha -20.4113248Ha 9.02E-05 46.1m 7 Ef -18978.593753Ha -20.4113434Ha 3.81E-05 46.2m 8 Ef -18978.593758Ha -20.4113475Ha 1.88E-05 46.2m 9 Ef -18978.593759Ha -20.4113490Ha 1.06E-05 46.3m 10 Ef -18978.593760Ha -20.4113497Ha 6.34E-06 46.3m 11 Ef -18978.593760Ha -20.4113504Ha 2.59E-06 46.4m 12 Ef -18978.593761Ha -20.4113507Ha 1.34E-06 46.4m 13 Ef -18978.593761Ha -20.4113509Ha 8.32E-07 46.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16933Ha -4.608eV Energy of Lowest Unoccupied Molecular Orbital: -0.11069Ha -3.012eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.881472 21.333763 17.771426 0.002432 -0.000411 -0.000850 df S 14.516376 23.077275 21.359883 -0.000509 0.000087 0.001315 df Au 15.893476 18.529444 8.689098 -0.000455 -0.002329 0.000854 df S 13.039654 18.611133 5.077812 -0.000067 0.000210 0.000492 df Au 18.002268 24.376452 13.234292 -0.000575 0.001304 -0.000730 df Au 21.818477 26.641075 16.332283 0.003680 0.006909 -0.000026 df Au 13.656790 25.265938 10.149242 -0.005717 0.005936 -0.000572 df Au 14.705338 15.515402 13.154440 0.000342 -0.000432 -0.000304 df Au 10.697202 17.533274 16.243854 -0.008832 -0.001086 0.000515 df Au 15.986131 11.279291 10.080992 -0.002231 -0.006763 -0.001344 df Au 23.329823 22.505475 13.341987 -0.000415 0.001031 0.000644 df Au 27.408558 20.252434 15.554128 -0.007528 -0.002755 0.000137 df Au 22.047465 26.910305 11.064186 -0.002980 -0.007169 0.000024 df Au 27.129392 20.180221 10.299064 0.008585 0.000971 -0.000739 df Au 13.585415 20.883308 13.223542 0.000198 -0.001123 0.000197 df S 9.031941 15.714351 20.038642 -0.000185 0.000864 -0.000129 df S 29.193486 19.090802 6.435297 0.000486 0.000816 0.000517 df Au 23.964686 17.027287 13.329047 0.000629 0.000268 0.000075 df Au 21.882642 19.490552 17.815736 0.000477 -0.001534 -0.000924 df S 24.577488 20.461337 21.431934 0.000380 0.000164 0.000169 df Au 20.061553 21.850858 8.782360 -0.002656 -0.001440 0.002002 df S 21.694317 24.148962 5.055546 -0.002367 -0.001291 -0.003628 df Au 24.051968 12.541219 16.323081 0.004679 -0.006691 -0.000516 df S 21.126389 31.202516 9.761696 0.000147 -0.000692 0.000489 df S 21.025340 28.920251 20.164692 0.000297 0.000049 0.000452 df Au 19.789062 13.432210 13.221678 0.000174 0.001028 -0.000199 df S 26.487635 12.033458 20.116643 0.000773 -0.000152 0.000246 df Au 24.321215 12.315098 11.056040 -0.005950 0.007165 -0.000808 df S 28.490799 10.899006 9.727207 0.000361 0.001162 -0.000238 df S 31.476746 18.543138 16.815413 -0.000993 -0.001534 0.000260 df Au 15.863992 10.927812 15.376719 0.001705 0.008470 0.000264 df S 12.387170 8.248437 16.628909 0.000854 0.000388 -0.000367 df S 13.888713 9.997159 6.267847 -0.000354 -0.000649 -0.000482 df S 13.726293 27.704084 6.342300 -0.001357 -0.000437 0.000170 df Au 17.756500 16.081937 17.738462 -0.001670 0.001984 -0.001217 df S 17.415857 13.109168 21.272960 -0.000102 0.000001 0.002116 df Au 20.861746 16.566322 8.784911 0.001878 0.000246 0.001253 df S 22.164341 13.947490 5.213192 0.000204 0.000363 -0.000697 df Au 13.382631 25.524261 15.399886 0.005645 -0.005608 -0.000562 df Au 10.397531 17.504339 10.988033 0.009015 0.001146 0.000258 df S 7.100023 14.631561 9.543743 0.000458 -0.001363 -0.000447 df S 12.900443 29.862086 16.745203 0.000063 -0.000032 -0.000515 df Au 10.659322 11.929955 18.388339 0.000054 0.000674 -0.000058 df Au 10.438068 12.303789 7.821944 0.000227 -0.000714 0.000549 df Au 16.930379 29.464992 18.543680 0.000501 -0.000228 0.000139 df Au 17.432673 29.525876 7.987960 0.000202 0.000161 0.000502 df Au 29.058148 15.242227 18.479209 -0.000050 0.000914 -0.000535 df Au 28.847491 14.935019 7.966180 -0.000060 0.000439 0.000791 df Au 20.980507 10.127955 7.202101 -0.000668 0.000598 0.000008 df S 19.720532 6.221563 8.978916 -0.000903 0.000993 -0.001814 df Au 20.936653 6.606195 13.232547 -0.000225 -0.000728 -0.000355 df Au 19.749070 9.872608 19.245522 0.001248 -0.000733 -0.000892 df S 22.207241 6.570338 17.496407 0.000797 0.001934 0.003609 df Au 25.539145 25.111323 7.177334 0.003271 0.000528 0.001977 df S 29.487168 25.926673 9.063913 -0.002275 -0.002951 -0.004780 df Au 28.518167 26.698552 13.356590 0.000420 0.000410 0.000690 df Au 26.312206 24.061668 19.452718 -0.001337 0.000105 0.000299 df S 27.907528 27.810374 17.631561 -0.001864 0.000008 0.003236 df Au 10.251725 21.456889 7.074509 0.001427 -0.000218 -0.000358 df S 7.510353 24.505549 8.861971 0.001057 0.001014 -0.003255 df Au 7.217502 23.249611 13.129743 -0.000659 0.000157 0.000380 df Au 10.588404 22.703047 19.273808 -0.000123 -0.000463 -0.000107 df S 6.567639 22.167894 17.401901 0.001279 -0.001875 0.003480 df Au 18.885208 19.029932 13.270999 -0.000754 0.001486 0.000366 df C 5.343739 16.072245 6.915918 -0.000581 -0.000479 -0.000022 df C 13.147915 6.631363 6.709590 -0.000024 0.000030 -0.000006 df C 5.592587 15.650629 19.555468 0.000439 -0.000049 0.000292 df C 13.275903 6.211034 19.293113 -0.000593 -0.000043 -0.000031 df C 4.356474 24.572946 18.588417 -0.000077 -0.001344 -0.000186 df C 4.310586 24.081007 7.576331 0.000591 0.001162 -0.000168 df C 14.523848 20.509028 2.566194 -0.000340 -0.001369 0.000398 df C 14.435421 20.584194 23.771361 0.000304 0.001631 -0.000253 df C 10.640510 30.030989 19.373315 -0.000011 0.000306 -0.000029 df C 22.693667 31.940205 19.753708 -0.000137 -0.000302 0.000210 df C 23.191024 32.086817 7.116332 -0.000330 0.000452 0.000043 df C 11.200394 30.052445 6.747229 0.000396 -0.000315 -0.000049 df C 22.573607 21.732948 2.717022 -0.000022 0.000764 -0.000390 df C 30.829818 28.919615 7.897504 0.000811 -0.000681 0.000044 df C 31.075170 28.502930 18.883338 -0.000920 0.000703 0.000014 df C 22.529089 21.786318 23.909367 0.000827 -0.001544 -0.000762 df C 32.691802 20.365647 19.512100 0.000538 -0.000118 0.000196 df C 28.167761 9.021740 19.713379 -0.000598 0.000395 0.000165 df C 28.188685 8.596466 7.144579 0.000711 -0.000213 -0.000006 df C 32.499160 20.050820 6.887923 -0.000888 -0.000127 -0.000147 df C 19.789924 14.285543 2.704726 0.001703 0.000287 0.000948 df C 21.671970 3.694111 7.597510 -0.001283 -0.000471 0.000400 df C 21.109727 3.519904 18.765756 0.001194 -0.000055 -0.000814 df C 19.589475 14.288248 23.705958 -0.001296 -0.000504 -0.000128 df H 4.588590 14.571438 5.696024 -0.000477 -0.000605 -0.000820 df H 6.554991 17.356037 5.830350 0.000476 0.000480 0.000533 df H 3.779497 17.134705 7.774001 -0.000553 -0.000053 0.000708 df H 11.885542 6.322548 8.322040 -0.000279 -0.000871 0.000857 df H 14.941675 5.641280 7.031729 0.000273 -0.000062 0.000796 df H 12.266952 5.981626 4.948230 0.000918 0.000989 -0.000647 df H 4.741046 14.853458 21.272569 0.000431 0.000759 0.001157 df H 5.078014 14.536828 17.886535 -0.000429 0.000260 -0.001216 df H 4.977639 17.614033 19.285049 0.000052 0.000324 -0.000958 df H 14.743242 4.912071 18.619276 -0.000179 0.000040 0.000127 df H 11.589989 5.131644 19.841478 -0.000647 -0.000700 -0.000861 df H 13.993400 7.311995 20.892959 -0.000034 0.000086 0.000303 df H 4.377011 24.486070 20.659504 0.000432 0.000060 0.000073 df H 2.465187 24.083764 17.874877 -0.002082 -0.000264 -0.000598 df H 4.866958 26.476815 17.954878 -0.000726 0.000424 -0.000507 df H 3.474642 22.284999 8.174916 -0.000769 0.000502 0.000615 df H 4.455875 24.153031 5.509306 0.000852 -0.000356 -0.000160 df H 3.146720 25.658878 8.267866 -0.001358 0.001153 0.000750 df H 13.375701 20.201316 0.860777 -0.001719 -0.000825 -0.000491 df H 16.456123 19.815251 2.264896 0.001346 0.000411 -0.000435 df H 14.572128 22.531633 3.025261 -0.000589 0.001513 -0.001574 df H 16.257096 20.647487 24.768837 0.000878 0.000801 0.001091 df H 14.116257 18.707896 22.948330 -0.000967 -0.000845 0.000779 df H 12.902102 21.026275 25.096045 -0.000382 -0.000053 -0.000462 df H 11.242915 28.848890 20.962467 0.000679 -0.000204 0.000183 df H 8.808678 29.373813 18.657696 -0.000112 -0.000087 -0.000236 df H 10.502017 32.021976 19.943871 -0.000034 0.000792 -0.001155 df H 21.982150 32.979611 18.109011 0.000278 0.000190 -0.001344 df H 24.701466 31.497530 19.471227 0.000463 -0.000127 -0.001127 df H 22.425429 33.032511 21.498919 0.000213 -0.000747 0.001337 df H 22.687179 34.013694 6.527089 0.000082 0.001154 0.000490 df H 23.001433 30.759631 5.538322 -0.000378 -0.000433 -0.000032 df H 25.138840 32.056633 7.825953 -0.000201 -0.000088 0.000455 df H 9.424520 29.015816 7.024476 -0.000257 -0.000186 0.000780 df H 11.118581 31.171315 5.003172 -0.000020 -0.001060 -0.000769 df H 11.550549 31.270016 8.385750 -0.000257 0.000444 0.001014 df H 24.385328 22.204803 1.835197 -0.000649 -0.001630 -0.000316 df H 21.086939 21.761634 1.270791 0.000899 0.001821 -0.000113 df H 22.712623 19.871780 3.603203 -0.000108 0.001420 -0.000428 df H 30.823267 28.830524 5.825152 -0.000280 -0.001002 -0.000589 df H 32.787970 29.050925 8.594361 0.003170 0.000894 0.000471 df H 29.743377 30.556510 8.557640 0.000158 0.001072 0.001223 df H 31.608996 30.396433 18.210773 0.000780 0.001713 -0.000269 df H 32.484007 27.120225 18.257960 0.000840 0.000616 -0.000453 df H 30.944434 28.503721 20.952296 -0.000445 -0.000192 0.000013 df H 20.954308 20.475220 24.237064 -0.001556 0.000299 0.000352 df H 21.784566 23.655105 23.405802 0.000169 0.001528 0.001701 df H 23.707926 21.938092 25.613690 0.001859 0.000000 0.000108 df H 33.040142 22.290180 18.824420 -0.000267 -0.000003 -0.000934 df H 34.474448 19.495298 20.126718 0.000898 -0.000293 -0.000111 df H 31.331302 20.408332 21.071504 -0.000203 -0.000439 0.000393 df H 28.584966 8.628124 17.721778 -0.000425 -0.001452 -0.001099 df H 26.913707 7.544057 20.452815 -0.000982 -0.000357 0.000177 df H 29.917502 9.116324 20.819155 -0.000009 0.000813 -0.000165 df H 27.989137 6.734852 8.042091 0.000205 -0.000221 0.000355 df H 29.913165 8.633872 5.990528 0.000643 -0.000357 -0.000624 df H 26.523369 8.993011 5.978822 -0.000335 -0.000296 0.000646 df H 32.509093 22.100751 7.212392 0.000116 0.000413 0.001169 df H 33.507887 19.585562 5.136248 -0.001171 0.000319 -0.000821 df H 33.368341 19.099659 8.510848 0.000814 0.000393 0.000965 df H 20.597008 13.353405 1.033036 0.001967 -0.000876 0.000107 df H 19.504349 16.304094 2.323093 -0.000766 0.000552 -0.000112 df H 17.980991 13.404020 3.207930 -0.000967 -0.001415 -0.001082 df H 20.787484 3.184902 5.786589 -0.001852 -0.000205 -0.001058 df H 21.649263 2.063577 8.881923 0.001048 -0.001102 0.000988 df H 23.622628 4.320610 7.296683 0.000463 0.000126 -0.000194 df H 22.153647 3.207186 20.536471 0.002084 0.000586 0.000961 df H 21.558287 2.025998 17.394824 -0.000952 -0.001545 -0.001560 df H 19.070892 3.535812 19.128443 -0.000664 -0.000077 0.000178 df H 21.384883 14.942134 22.899687 0.001405 -0.000352 0.000435 df H 19.950634 12.731807 25.028246 0.000177 -0.000739 -0.000704 df H 18.613320 15.836568 24.690686 -0.001486 0.000479 0.000988 df binding energy -20.7928271Ha -565.80185eV -13047.957kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.3641447Ha Electrostatic = -4.6767145Ha Exchange-correlation = 7.3235859Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3814762Ha ===================== Total DFT-D energy = -18978.9752372Ha Total Energy Binding E Time Iter Ef -18978.975237Ha -20.7928271Ha 46.7m 15 Df binding energy extrapolated to T=0K -20.7928271 Ha -565.80185 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 50 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.933290 11.289341 9.404234 2 S 7.681735 12.211968 11.303163 3 Au 8.410465 9.805360 4.598072 4 S 6.900288 9.848587 2.687062 5 Au 9.526390 12.899463 7.003286 6 Au 11.545841 14.097850 8.642672 7 Au 7.226862 13.370159 5.370747 8 Au 7.781730 8.210397 6.961030 9 Au 5.660715 9.278209 8.595878 10 Au 8.459496 5.968744 5.334631 11 Au 12.345610 11.909385 7.060276 12 Au 14.503984 10.717126 8.230890 13 Au 11.667016 14.240320 5.854915 14 Au 14.356256 10.678913 5.450030 15 Au 7.189092 11.050971 6.997597 16 S 4.779497 8.315676 10.603992 17 S 15.448527 10.102418 3.405413 18 Au 12.681566 9.010452 7.053428 19 Au 11.579795 10.313956 9.427681 20 S 13.005847 10.827673 11.341291 21 Au 10.616117 11.562976 4.647425 22 S 11.480138 12.779081 2.675279 23 Au 12.727753 6.636527 8.637803 24 S 11.179604 16.511660 5.165667 25 S 11.126131 15.303938 10.670696 26 Au 10.471921 7.108019 6.996610 27 S 14.016653 6.367832 10.645269 28 Au 12.870233 6.516869 5.850605 29 S 15.076682 5.767505 5.147416 30 S 16.656777 9.812606 8.898333 31 Au 8.394863 5.782749 8.137009 32 S 6.555008 4.364885 8.799640 33 S 7.349590 5.290269 3.316802 34 S 7.263641 14.660370 3.356201 35 Au 9.396335 8.510194 9.386790 36 S 9.216075 6.937073 11.257166 37 Au 11.039560 8.766520 4.648775 38 S 11.728864 7.380694 2.758702 39 Au 7.081783 13.506857 8.149269 40 Au 5.502136 9.262898 5.814617 41 S 3.757170 7.742689 5.050331 42 S 6.826620 15.802335 8.861180 43 Au 5.640670 6.313060 9.730690 44 Au 5.523588 6.510885 4.139194 45 Au 8.959171 15.592202 9.812893 46 Au 9.224973 15.624421 4.227046 47 Au 15.376910 8.065839 9.778776 48 Au 15.265435 7.903271 4.215521 49 Au 11.102406 5.359483 3.811188 50 S 10.435656 3.292309 4.751438 51 Au 11.079200 3.495848 7.002362 52 Au 10.450758 5.224359 10.184292 53 S 11.751566 3.476873 9.258700 54 Au 13.514734 13.288340 3.798082 55 S 15.603937 13.719804 4.796416 56 Au 15.091164 14.128265 7.068003 57 Au 13.923820 12.732886 10.293935 58 S 14.768028 14.716616 9.330220 59 Au 5.424979 11.354497 3.743669 60 S 3.974308 12.967778 4.689553 61 Au 3.819338 12.303164 6.947961 62 Au 5.603142 12.013935 10.199260 63 S 3.475445 11.730744 9.208690 64 Au 9.993622 10.070206 7.022710 65 C 2.827785 8.505066 3.659746 66 C 6.957577 3.509166 3.550562 67 C 2.959470 8.281956 10.348308 68 C 7.025305 3.286737 10.209476 69 C 2.305347 13.003443 9.836566 70 C 2.281064 12.743120 4.009222 71 C 7.685689 10.852910 1.357972 72 C 7.638896 10.892686 12.579262 73 C 5.630715 15.891715 10.251917 74 C 12.008971 16.902028 10.453212 75 C 12.272161 16.979613 3.765801 76 C 5.926993 15.903069 3.570480 77 C 11.945439 11.500581 1.437786 78 C 16.314437 15.303601 4.179179 79 C 16.444272 15.083101 9.992632 80 C 11.921881 11.528823 12.652292 81 C 17.299757 10.777036 10.325359 82 C 14.905737 4.774099 10.431871 83 C 14.916810 4.549054 3.780748 84 C 17.197815 10.610437 3.644932 85 C 10.472377 7.559584 1.431279 86 C 11.468313 1.954839 4.020429 87 C 11.170787 1.862653 9.930410 88 C 10.366304 7.561015 12.544653 89 H 2.428177 7.710873 3.014206 90 H 3.468752 9.184419 3.085288 91 H 2.000024 9.067296 4.113824 92 H 6.289558 3.345749 4.403834 93 H 7.906794 2.985237 3.721031 94 H 6.491391 3.165340 2.618491 95 H 2.508854 7.860111 11.256958 96 H 2.687169 7.692558 9.465147 97 H 2.634053 9.320945 10.205208 98 H 7.801788 2.599356 9.852896 99 H 6.133158 2.715549 10.499658 100 H 7.404989 3.869341 11.056078 101 H 2.316214 12.957470 10.932539 102 H 1.304521 12.744579 9.458977 103 H 2.575484 14.010927 9.501312 104 H 1.838701 11.792713 4.325979 105 H 2.357948 12.781234 2.915399 106 H 1.665172 13.578093 4.375166 107 H 7.078116 10.690076 0.455504 108 H 8.708205 10.485779 1.198532 109 H 7.711238 11.923227 1.600899 110 H 8.602885 10.926180 13.107104 111 H 7.470002 9.899792 12.143733 112 H 6.827498 11.126625 13.280255 113 H 5.949495 15.266175 11.092860 114 H 4.661352 15.543952 9.873228 115 H 5.557428 16.945300 10.553842 116 H 11.632453 17.452059 9.582876 117 H 13.071453 16.667775 10.303730 118 H 11.867026 17.480052 11.376738 119 H 12.005538 17.999272 3.453987 120 H 12.171834 16.277296 2.930754 121 H 13.302901 16.963640 4.141316 122 H 4.987241 15.354509 3.717192 123 H 5.883700 16.495149 2.647564 124 H 6.112288 16.547380 4.437548 125 H 12.904160 11.750276 0.971144 126 H 11.158727 11.515761 0.672473 127 H 12.019002 10.515693 1.906733 128 H 16.310970 15.256456 3.082538 129 H 17.350646 15.373087 4.547940 130 H 15.739517 16.169809 4.528508 131 H 16.726760 16.085100 9.636726 132 H 17.189796 14.351405 9.661696 133 H 16.375090 15.083519 11.087478 134 H 11.088542 10.835020 12.825702 135 H 11.527896 12.517743 12.385817 136 H 12.545694 11.609138 13.554181 137 H 17.484090 11.795455 9.961454 138 H 18.243092 10.316468 10.650601 139 H 16.579811 10.799624 11.150560 140 H 15.126512 4.565807 9.377961 141 H 14.242120 3.992143 10.823164 142 H 15.831660 4.824151 11.017022 143 H 14.811213 3.563930 4.255691 144 H 15.829365 4.568848 3.170051 145 H 14.035563 4.758896 3.163856 146 H 17.203071 11.695214 3.816634 147 H 17.731610 10.364233 2.717985 148 H 17.657765 10.107104 4.503747 149 H 10.899467 7.066318 0.546659 150 H 10.321257 8.627755 1.229328 151 H 9.515131 7.093102 1.697564 152 H 11.000263 1.685377 3.062131 153 H 11.456297 1.091998 4.700111 154 H 12.500556 2.286368 3.861238 155 H 11.723205 1.697170 10.867432 156 H 11.408154 1.072112 9.204945 157 H 10.091881 1.871071 10.122336 158 H 11.316393 7.907037 12.117993 159 H 10.557421 6.737382 13.244377 160 H 9.849745 8.380351 13.065748 ---------------------------------------------------------------------- Energy is -20.792827127 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.763 4.544 Dihedral: 7 39 9 40 -6.737 -5.496 Dihedral: 40 9 31 10 6.156 5.258 Dihedral: 10 31 23 28 -6.461 -5.341 Dihedral: 28 23 12 14 6.149 4.829 Dihedral: 14 12 6 13 -6.622 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 50 -18978.9752372 -0.0010926 0.004780 0.041345 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.593847Ha -20.4114374Ha 1.43E-02 46.8m 1 Ef -18978.587918Ha -20.4055076Ha 1.12E-02 46.8m 2 Ef -18978.595382Ha -20.4129721Ha 2.42E-03 46.9m 3 Ef -18978.594705Ha -20.4122949Ha 1.15E-03 46.9m 4 Ef -18978.594609Ha -20.4121989Ha 7.63E-04 47.0m 5 Ef -18978.594575Ha -20.4121648Ha 4.73E-04 47.0m 6 Ef -18978.594586Ha -20.4121763Ha 8.99E-05 47.1m 7 Ef -18978.594605Ha -20.4121949Ha 3.76E-05 47.1m 8 Ef -18978.594609Ha -20.4121988Ha 1.84E-05 47.1m 9 Ef -18978.594610Ha -20.4122002Ha 1.05E-05 47.2m 10 Ef -18978.594611Ha -20.4122009Ha 6.37E-06 47.2m 11 Ef -18978.594612Ha -20.4122018Ha 2.55E-06 47.3m 12 Ef -18978.594612Ha -20.4122021Ha 1.29E-06 47.3m 13 Ef -18978.594612Ha -20.4122023Ha 7.94E-07 47.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16943Ha -4.610eV Energy of Lowest Unoccupied Molecular Orbital: -0.11068Ha -3.012eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.888637 21.342241 17.776743 0.002164 -0.000032 -0.000370 df S 14.522512 23.092183 21.354366 -0.000164 0.001128 0.000786 df Au 15.891449 18.515947 8.680069 -0.000445 -0.002296 0.000044 df S 13.029629 18.594802 5.082272 -0.000410 -0.000671 0.001479 df Au 18.004115 24.379141 13.234047 -0.000446 0.001606 -0.000783 df Au 21.826894 26.638195 16.334136 0.003793 0.006911 0.000044 df Au 13.652829 25.271069 10.155444 -0.005786 0.006118 -0.000470 df Au 14.697426 15.511129 13.161510 -0.000195 -0.000569 0.000071 df Au 10.700927 17.535249 16.238435 -0.008506 -0.001132 0.000079 df Au 15.995389 11.274048 10.078978 -0.002256 -0.007140 -0.001786 df Au 23.326890 22.506812 13.340073 -0.000392 0.001337 0.000672 df Au 27.410002 20.259052 15.546998 -0.007315 -0.002749 0.000161 df Au 22.049947 26.913736 11.070157 -0.002901 -0.007332 0.000124 df Au 27.125581 20.184642 10.297777 0.008531 0.001035 -0.000539 df Au 13.588344 20.885788 13.226737 -0.000126 -0.000962 0.000372 df S 9.036674 15.712119 20.031276 0.000327 0.000355 -0.000471 df S 29.190606 19.082007 6.437914 0.000210 -0.000212 0.000810 df Au 23.967682 17.025949 13.326586 0.000822 0.000490 0.000083 df Au 21.887900 19.493003 17.821526 0.000895 -0.001158 -0.000281 df S 24.590013 20.448279 21.426538 0.000794 -0.000420 -0.000899 df Au 20.051388 21.844251 8.778153 -0.002713 -0.001504 0.001855 df S 21.685791 24.154556 5.060295 -0.002813 -0.001070 -0.004314 df Au 24.048739 12.536508 16.326469 0.004703 -0.006902 -0.000313 df S 21.125350 31.200895 9.755959 -0.000561 -0.001089 0.000402 df S 21.021290 28.918357 20.159126 -0.000528 -0.000286 0.000010 df Au 19.788983 13.428196 13.228456 0.000381 0.000808 -0.000056 df S 26.485939 12.038121 20.116071 0.000712 0.000558 -0.000021 df Au 24.317206 12.303918 11.062064 -0.006065 0.006850 -0.000960 df S 28.487781 10.898621 9.725551 0.000491 0.001872 -0.000222 df S 31.467180 18.543941 16.821136 -0.001923 -0.002337 0.000447 df Au 15.859986 10.919070 15.370638 0.001508 0.008175 0.000474 df S 12.386339 8.249732 16.631657 0.000855 0.001362 -0.000462 df S 13.883030 10.006495 6.275818 -0.000982 -0.000016 0.000170 df S 13.731038 27.701046 6.346799 -0.000574 -0.000357 0.000382 df Au 17.758895 16.080547 17.744194 -0.001546 0.001408 -0.000716 df S 17.396508 13.107865 21.268954 -0.001250 -0.000026 0.001617 df Au 20.855879 16.559058 8.779731 0.001626 0.000087 0.000733 df S 22.181703 13.947350 5.215248 0.001203 0.000509 0.000085 df Au 13.379369 25.527881 15.398330 0.005354 -0.005697 -0.000494 df Au 10.395001 17.514159 10.988953 0.008756 0.001203 0.000198 df S 7.102933 14.640401 9.542782 0.001274 -0.001694 -0.000364 df S 12.901886 29.863781 16.750654 0.001009 -0.000140 -0.000616 df Au 10.663520 11.932088 18.384038 0.000167 0.000852 -0.000198 df Au 10.441807 12.312776 7.831524 0.000609 -0.000699 0.000666 df Au 16.930821 29.459410 18.539774 0.000656 -0.000448 -0.000013 df Au 17.434631 29.518724 7.991723 0.000160 -0.000042 0.000714 df Au 29.048588 15.249811 18.478178 -0.000015 0.001291 -0.000903 df Au 28.839684 14.937104 7.974489 -0.000268 0.000982 0.000883 df Au 20.989553 10.126409 7.208096 -0.000439 0.000382 0.000200 df S 19.713771 6.221525 8.982744 -0.001287 0.001010 -0.001366 df Au 20.937750 6.599466 13.233558 -0.000126 -0.000986 -0.000262 df Au 19.735969 9.866313 19.232188 0.001521 -0.001783 -0.001646 df S 22.209125 6.576047 17.495223 0.000698 0.002546 0.003333 df Au 25.540196 25.123370 7.193231 0.004589 0.001406 0.003035 df S 29.489944 25.923448 9.063125 -0.002389 -0.002711 -0.004906 df Au 28.520541 26.699157 13.355150 0.000571 0.000359 0.000357 df Au 26.321288 24.052922 19.447533 -0.001078 -0.000125 0.000240 df S 27.900910 27.812953 17.632109 -0.002458 0.000314 0.003167 df Au 10.244712 21.448005 7.079752 0.001157 -0.000493 -0.000330 df S 7.512833 24.509315 8.865602 0.001392 0.001373 -0.002480 df Au 7.210886 23.252090 13.130349 -0.000851 0.000183 0.000482 df Au 10.590528 22.714519 19.259426 -0.000716 -0.000163 -0.000712 df S 6.569345 22.165358 17.399610 0.001541 -0.001892 0.002980 df Au 18.887842 19.024639 13.272558 -0.000412 0.001366 0.000367 df C 5.346066 16.077581 6.909873 -0.000924 -0.000012 -0.000480 df C 13.143712 6.638929 6.709745 -0.000298 -0.000607 0.000004 df C 5.594306 15.644582 19.555126 -0.000735 -0.000254 0.000272 df C 13.284331 6.212813 19.296492 -0.000546 -0.000554 0.000516 df C 4.367235 24.576825 18.591873 -0.000600 -0.001526 -0.000232 df C 4.314187 24.070223 7.573404 -0.000145 0.001400 -0.000308 df C 14.522771 20.512470 2.580337 -0.000071 -0.000484 -0.001216 df C 14.433018 20.580646 23.755861 0.000916 0.000345 0.000677 df C 10.636498 30.024419 19.379308 -0.000477 0.000490 0.000534 df C 22.689291 31.942685 19.753533 0.000272 0.000827 0.000253 df C 23.196135 32.082005 7.110691 0.000034 0.000870 -0.000524 df C 11.204638 30.052853 6.747533 -0.000405 0.000484 0.000005 df C 22.576105 21.733353 2.729916 -0.000704 0.000294 -0.001140 df C 30.816549 28.918009 7.894701 0.001176 -0.000983 0.000183 df C 31.074217 28.491752 18.884913 -0.000448 0.001242 0.000082 df C 22.530318 21.788017 23.895525 0.000512 -0.000836 0.000581 df C 32.685971 20.370252 19.516522 0.001029 0.000146 0.000954 df C 28.175418 9.029021 19.713306 -0.000406 -0.000600 -0.000215 df C 28.183386 8.596804 7.139030 0.000476 -0.000770 -0.000472 df C 32.499409 20.043622 6.886029 0.000552 0.000138 -0.000086 df C 19.786086 14.285712 2.717378 0.001022 -0.000010 -0.000445 df C 21.678089 3.703462 7.599067 -0.001377 -0.000798 -0.000212 df C 21.103153 3.528273 18.766680 0.001536 -0.000260 -0.000069 df C 19.591729 14.288378 23.690764 -0.000657 0.000601 0.000778 df H 4.585437 14.576170 5.697066 -0.000473 -0.000047 -0.000430 df H 6.558132 17.354129 5.820322 0.000055 0.000152 0.000860 df H 3.783679 17.144590 7.760481 -0.000163 -0.000440 0.000123 df H 11.891875 6.327122 8.325179 0.000566 -0.000722 -0.000082 df H 14.933223 5.643205 7.021126 -0.000714 0.000022 0.000591 df H 12.256441 5.992769 4.954251 0.001508 0.001165 0.000425 df H 4.747480 14.840342 21.266640 0.000793 0.001424 0.000090 df H 5.082019 14.539247 17.884221 -0.000099 0.000890 -0.000275 df H 4.971939 17.604039 19.296556 0.000103 -0.000701 -0.000702 df H 14.744694 4.909810 18.619271 -0.000619 0.000126 0.000365 df H 11.603471 5.135415 19.856225 0.000126 -0.000510 -0.000956 df H 14.009812 7.317685 20.888128 -0.000231 -0.000067 -0.000157 df H 4.381467 24.491728 20.663437 0.000370 0.000431 0.000212 df H 2.477332 24.099274 17.870455 -0.001662 -0.000364 -0.000557 df H 4.895579 26.477310 17.963278 -0.000427 0.000283 -0.000355 df H 3.495555 22.265624 8.167976 -0.000477 0.000496 0.000584 df H 4.456782 24.148881 5.506073 0.000690 -0.000418 -0.000340 df H 3.143402 25.637032 8.273116 -0.000907 0.000757 0.000707 df H 13.378959 20.221201 0.874064 -0.000779 -0.000821 0.000423 df H 16.451140 19.817442 2.273469 0.000555 0.000818 -0.000529 df H 14.577713 22.526171 3.065893 -0.000466 0.000765 -0.001440 df H 16.248757 20.626479 24.758388 -0.000223 0.000521 0.000906 df H 14.103140 18.713524 22.922350 -0.000919 -0.000159 0.001130 df H 12.901825 21.027050 25.077628 0.000323 -0.000070 -0.001060 df H 11.237117 28.834810 20.961739 0.000589 0.000052 -0.000174 df H 8.804089 29.376061 18.660358 0.000045 0.000255 0.000041 df H 10.497576 32.010153 19.959822 -0.000237 0.000003 -0.001283 df H 21.983745 32.976043 18.106315 0.000663 -0.000358 -0.000530 df H 24.697696 31.507157 19.482175 -0.000212 0.000284 -0.000964 df H 22.411763 33.034290 21.493505 0.000492 -0.001338 0.000345 df H 22.694100 34.004877 6.514377 0.000477 0.000556 0.000648 df H 23.008375 30.748592 5.539519 -0.000455 -0.000234 0.000398 df H 25.142136 32.058548 7.822821 -0.000428 0.000130 0.000225 df H 9.425466 29.024164 7.013162 0.000297 0.000507 0.000594 df H 11.134371 31.173863 5.008644 -0.000003 -0.001821 0.000233 df H 11.551633 31.261763 8.389193 -0.000424 -0.000253 0.000234 df H 24.385998 22.223558 1.858501 -0.000967 -0.001575 0.000547 df H 21.093205 21.741735 1.282854 0.001350 0.001490 0.000368 df H 22.736395 19.875521 3.616763 -0.000013 0.001724 -0.000931 df H 30.816218 28.836052 5.823309 -0.000345 -0.000482 -0.000142 df H 32.768247 29.061129 8.597895 0.002227 0.000616 0.000212 df H 29.716112 30.546128 8.547739 0.000298 0.000488 0.000778 df H 31.618151 30.378468 18.205554 0.000530 0.001373 -0.000244 df H 32.470229 27.095117 18.261963 0.000740 0.000467 -0.000409 df H 30.945028 28.495266 20.954179 -0.000343 -0.000350 0.000116 df H 20.959041 20.476956 24.229212 -0.001104 0.000813 0.000426 df H 21.780959 23.645008 23.364457 0.000273 0.000902 0.001540 df H 23.697904 21.956321 25.602224 0.001073 -0.000311 -0.000490 df H 33.044352 22.291531 18.830165 -0.000081 -0.000511 -0.000481 df H 34.463236 19.498796 20.133902 -0.000034 0.000404 -0.000443 df H 31.324019 20.417883 21.071233 0.000304 -0.000470 -0.000304 df H 28.603516 8.639931 17.726844 -0.000598 -0.001393 0.000141 df H 26.928777 7.546111 20.444021 0.000085 0.000389 -0.000231 df H 29.917281 9.124809 20.826106 -0.000893 0.000572 -0.000661 df H 27.978027 6.734659 8.029349 0.000409 0.000244 -0.000241 df H 29.909140 8.627584 5.990279 0.000057 -0.000618 -0.000197 df H 26.523384 8.999966 5.971521 0.000187 -0.000452 0.001013 df H 32.514676 22.091834 7.200370 0.000377 -0.000652 0.000932 df H 33.506350 19.570027 5.140728 -0.001814 0.000772 0.000379 df H 33.361864 19.099813 8.511287 0.000143 0.001040 -0.000131 df H 20.571450 13.349019 1.042369 0.001523 -0.000015 0.000747 df H 19.502614 16.301241 2.329603 -0.000874 -0.000279 -0.000250 df H 17.981062 13.417604 3.248461 -0.000441 -0.000881 -0.000937 df H 20.808503 3.200868 5.780432 -0.001675 -0.000130 -0.000806 df H 21.650880 2.070582 8.879094 0.001091 -0.000705 0.000979 df H 23.629138 4.337483 7.319373 0.000437 0.000152 0.000032 df H 22.128012 3.213975 20.545635 0.001561 0.000498 0.000576 df H 21.556624 2.034513 17.398764 -0.001198 -0.001167 -0.001470 df H 19.062178 3.547873 19.109871 -0.000293 -0.000095 -0.000042 df H 21.382751 14.927399 22.868857 0.000760 -0.000605 0.000565 df H 19.950133 12.734919 25.014300 -0.000096 -0.000158 -0.001042 df H 18.636151 15.842809 24.679299 -0.000660 -0.000293 0.000788 df binding energy -20.7939478Ha -565.83235eV -13048.660kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.4147135Ha Electrostatic = -4.6349811Ha Exchange-correlation = 7.3315700Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3817454Ha ===================== Total DFT-D energy = -18978.9763578Ha Total Energy Binding E Time Iter Ef -18978.976358Ha -20.7939478Ha 47.6m 15 Df binding energy extrapolated to T=0K -20.7939478 Ha -565.83235 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 51 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.937082 11.293828 9.407047 2 S 7.684982 12.219857 11.300244 3 Au 8.409393 9.798217 4.593294 4 S 6.894983 9.839945 2.689423 5 Au 9.527367 12.900886 7.003156 6 Au 11.550295 14.096326 8.643653 7 Au 7.224766 13.372874 5.374030 8 Au 7.777543 8.208136 6.964771 9 Au 5.662687 9.279254 8.593010 10 Au 8.464396 5.965969 5.333566 11 Au 12.344059 11.910092 7.059263 12 Au 14.504748 10.720629 8.227117 13 Au 11.668329 14.242136 5.858075 14 Au 14.354239 10.681253 5.449349 15 Au 7.190642 11.052283 6.999288 16 S 4.782002 8.314496 10.600095 17 S 15.447004 10.097763 3.406797 18 Au 12.683151 9.009744 7.052126 19 Au 11.582578 10.315253 9.430745 20 S 13.012474 10.820763 11.338436 21 Au 10.610738 11.559480 4.645199 22 S 11.475627 12.782040 2.677793 23 Au 12.726045 6.634034 8.639595 24 S 11.179054 16.510803 5.162631 25 S 11.123988 15.302935 10.667750 26 Au 10.471879 7.105895 7.000198 27 S 14.015755 6.370299 10.644967 28 Au 12.868111 6.510953 5.853792 29 S 15.075084 5.767302 5.146540 30 S 16.651714 9.813031 8.901362 31 Au 8.392743 5.778123 8.133791 32 S 6.554568 4.365570 8.801094 33 S 7.346583 5.295209 3.321020 34 S 7.266153 14.658762 3.358581 35 Au 9.397602 8.509459 9.389823 36 S 9.205836 6.936384 11.255046 37 Au 11.036456 8.762676 4.646033 38 S 11.738052 7.380620 2.759790 39 Au 7.080057 13.508773 8.148445 40 Au 5.500797 9.268094 5.815103 41 S 3.758711 7.747367 5.049823 42 S 6.827384 15.803232 8.864064 43 Au 5.642892 6.314189 9.728414 44 Au 5.525567 6.515640 4.144264 45 Au 8.959405 15.589249 9.810826 46 Au 9.226009 15.620636 4.229037 47 Au 15.371851 8.069853 9.778231 48 Au 15.261303 7.904375 4.219918 49 Au 11.107193 5.358665 3.814360 50 S 10.432078 3.292289 4.753464 51 Au 11.079780 3.492287 7.002897 52 Au 10.443825 5.221028 10.177236 53 S 11.752563 3.479894 9.258073 54 Au 13.515290 13.294715 3.806494 55 S 15.605406 13.718098 4.795999 56 Au 15.092420 14.128586 7.067241 57 Au 13.928626 12.728258 10.291191 58 S 14.764526 14.717981 9.330510 59 Au 5.421268 11.349795 3.746443 60 S 3.975620 12.969771 4.691474 61 Au 3.815836 12.304476 6.948281 62 Au 5.604266 12.020006 10.191650 63 S 3.476348 11.729402 9.207477 64 Au 9.995016 10.067406 7.023535 65 C 2.829016 8.507889 3.656547 66 C 6.955353 3.513170 3.550644 67 C 2.960379 8.278756 10.348127 68 C 7.029765 3.287679 10.211264 69 C 2.311041 13.005496 9.838395 70 C 2.282969 12.737414 4.007673 71 C 7.685120 10.854732 1.365455 72 C 7.637624 10.890809 12.571060 73 C 5.628592 15.888238 10.255088 74 C 12.006656 16.903341 10.453120 75 C 12.274866 16.977066 3.762816 76 C 5.929239 15.903285 3.570641 77 C 11.946760 11.500795 1.444610 78 C 16.307416 15.302751 4.177696 79 C 16.443768 15.077186 9.993466 80 C 11.922531 11.529722 12.644967 81 C 17.296671 10.779473 10.327699 82 C 14.909789 4.777952 10.431832 83 C 14.914006 4.549233 3.777812 84 C 17.197946 10.606628 3.643929 85 C 10.470346 7.559673 1.437975 86 C 11.471551 1.959788 4.021253 87 C 11.167308 1.867082 9.930900 88 C 10.367496 7.561084 12.536612 89 H 2.426509 7.713377 3.014758 90 H 3.470414 9.183410 3.079982 91 H 2.002236 9.072526 4.106670 92 H 6.292909 3.348169 4.405495 93 H 7.902321 2.986255 3.715420 94 H 6.485829 3.171237 2.621677 95 H 2.512258 7.853171 11.253821 96 H 2.689288 7.693838 9.463922 97 H 2.631037 9.315656 10.211298 98 H 7.802556 2.598160 9.852894 99 H 6.140293 2.717545 10.507462 100 H 7.413673 3.872352 11.053521 101 H 2.318572 12.960464 10.934620 102 H 1.310948 12.752786 9.456638 103 H 2.590629 14.011189 9.505758 104 H 1.849768 11.782461 4.322307 105 H 2.358428 12.779038 2.913688 106 H 1.663417 13.566533 4.377944 107 H 7.079840 10.700599 0.462535 108 H 8.705568 10.486939 1.203068 109 H 7.714193 11.920336 1.622401 110 H 8.598472 10.915063 13.101575 111 H 7.463060 9.902770 12.129985 112 H 6.827352 11.127036 13.270509 113 H 5.946426 15.258725 11.092475 114 H 4.658923 15.545142 9.874636 115 H 5.555078 16.939043 10.562283 116 H 11.633297 17.450170 9.581449 117 H 13.069458 16.672869 10.309523 118 H 11.859794 17.480994 11.373873 119 H 12.009201 17.994606 3.447260 120 H 12.175508 16.271454 2.931387 121 H 13.304645 16.964653 4.139659 122 H 4.987742 15.358926 3.711206 123 H 5.892055 16.496498 2.650460 124 H 6.112861 16.543012 4.439370 125 H 12.904515 11.760201 0.983477 126 H 11.162044 11.505230 0.678857 127 H 12.031582 10.517673 1.913909 128 H 16.307240 15.259381 3.081563 129 H 17.340210 15.378487 4.549810 130 H 15.725089 16.164315 4.523268 131 H 16.731605 16.075593 9.633964 132 H 17.182505 14.338118 9.663815 133 H 16.375404 15.079046 11.088474 134 H 11.091047 10.835939 12.821547 135 H 11.525987 12.512400 12.363938 136 H 12.540391 11.618785 13.548114 137 H 17.486318 11.796170 9.964494 138 H 18.237159 10.318319 10.654402 139 H 16.575957 10.804678 11.150416 140 H 15.136329 4.572055 9.380642 141 H 14.250095 3.993230 10.818510 142 H 15.831543 4.828641 11.020701 143 H 14.805334 3.563828 4.248948 144 H 15.827235 4.565521 3.169919 145 H 14.035571 4.762577 3.159993 146 H 17.206026 11.690495 3.810272 147 H 17.730797 10.356012 2.720356 148 H 17.654338 10.107186 4.503979 149 H 10.885942 7.063996 0.551598 150 H 10.320339 8.626245 1.232773 151 H 9.515168 7.100290 1.719012 152 H 11.011386 1.693826 3.058873 153 H 11.457152 1.095705 4.698614 154 H 12.504001 2.295297 3.873245 155 H 11.709640 1.700762 10.872282 156 H 11.407274 1.076618 9.207029 157 H 10.087270 1.877454 10.112508 158 H 11.315265 7.899239 12.101678 159 H 10.557156 6.739029 13.236998 160 H 9.861827 8.383654 13.059722 ---------------------------------------------------------------------- Energy is -20.793947766 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.829 4.544 Dihedral: 7 39 9 40 -6.826 -5.496 Dihedral: 40 9 31 10 6.298 5.258 Dihedral: 10 31 23 28 -6.542 -5.341 Dihedral: 28 23 12 14 6.217 4.829 Dihedral: 14 12 6 13 -6.683 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 51 -18978.9763578 -0.0011206 0.004906 0.047188 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.594744Ha -20.4123336Ha 1.43E-02 47.7m 1 Ef -18978.588851Ha -20.4064413Ha 1.12E-02 47.7m 2 Ef -18978.596336Ha -20.4139258Ha 2.42E-03 47.8m 3 Ef -18978.595648Ha -20.4132384Ha 1.15E-03 47.8m 4 Ef -18978.595552Ha -20.4131418Ha 7.68E-04 47.9m 5 Ef -18978.595516Ha -20.4131057Ha 4.71E-04 47.9m 6 Ef -18978.595526Ha -20.4131163Ha 8.93E-05 48.0m 7 Ef -18978.595545Ha -20.4131348Ha 3.74E-05 48.0m 8 Ef -18978.595549Ha -20.4131387Ha 1.82E-05 48.1m 9 Ef -18978.595550Ha -20.4131401Ha 1.04E-05 48.1m 10 Ef -18978.595551Ha -20.4131409Ha 6.35E-06 48.2m 11 Ef -18978.595552Ha -20.4131418Ha 2.50E-06 48.2m 12 Ef -18978.595552Ha -20.4131421Ha 1.23E-06 48.3m 13 Ef -18978.595552Ha -20.4131423Ha 7.45E-07 48.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16949Ha -4.612eV Energy of Lowest Unoccupied Molecular Orbital: -0.11075Ha -3.014eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.895531 21.355770 17.782225 0.001632 0.000746 0.000225 df S 14.529001 23.107229 21.348118 0.000315 0.002018 0.000045 df Au 15.888309 18.500122 8.671351 -0.000528 -0.002370 -0.000620 df S 13.017871 18.578282 5.084016 -0.000534 -0.001531 0.001944 df Au 18.006510 24.380069 13.234814 -0.000331 0.001874 -0.000824 df Au 21.834351 26.637304 16.337679 0.003860 0.007078 0.000307 df Au 13.649489 25.276348 10.160268 -0.005879 0.006282 -0.000360 df Au 14.689626 15.507770 13.168491 -0.000698 -0.000650 0.000383 df Au 10.705625 17.537483 16.234957 -0.008175 -0.001175 -0.000379 df Au 16.003777 11.269596 10.077526 -0.002245 -0.007442 -0.002021 df Au 23.325384 22.506931 13.338291 -0.000151 0.001419 0.000705 df Au 27.410902 20.265660 15.538166 -0.007427 -0.002581 0.000031 df Au 22.050427 26.917075 11.077414 -0.002845 -0.007617 0.000201 df Au 27.122729 20.189253 10.295707 0.008473 0.001158 -0.000233 df Au 13.591631 20.889733 13.229472 -0.000360 -0.000596 0.000573 df S 9.040928 15.709503 20.026226 0.000635 -0.000030 -0.000689 df S 29.187255 19.073359 6.438100 -0.000077 -0.000969 0.000955 df Au 23.969425 17.023974 13.324149 0.000918 0.000685 0.000094 df Au 21.894748 19.492747 17.827471 0.001476 -0.000830 0.000298 df S 24.603876 20.435368 21.423107 0.001031 -0.001075 -0.001658 df Au 20.041222 21.842241 8.773495 -0.002549 -0.001096 0.001429 df S 21.679464 24.162101 5.072628 -0.002712 -0.000185 -0.003490 df Au 24.046695 12.532936 16.331859 0.004862 -0.007076 0.000045 df S 21.125525 31.201724 9.749874 -0.000945 -0.001156 0.000198 df S 21.018297 28.916607 20.154882 -0.000959 -0.000569 -0.000457 df Au 19.788063 13.423654 13.235158 0.000434 0.000575 0.000091 df S 26.482121 12.041182 20.116616 0.000364 0.001037 -0.000469 df Au 24.314847 12.292933 11.070532 -0.006089 0.006595 -0.001054 df S 28.483845 10.894207 9.724655 0.000476 0.001993 -0.000227 df S 31.461581 18.547307 16.826249 -0.002093 -0.002417 0.000662 df Au 15.855464 10.908331 15.362140 0.001471 0.007925 0.000602 df S 12.384001 8.247966 16.634853 0.000808 0.001954 -0.000399 df S 13.878351 10.016111 6.282162 -0.001298 0.000402 0.000698 df S 13.736456 27.698216 6.349260 0.000183 -0.000271 0.000569 df Au 17.758341 16.077538 17.750345 -0.001539 0.000441 -0.000048 df S 17.377481 13.106659 21.262707 -0.002190 -0.000125 0.000638 df Au 20.852138 16.552936 8.773806 0.001474 -0.000132 0.000243 df S 22.199237 13.945708 5.216905 0.002121 0.000630 0.000803 df Au 13.376968 25.532658 15.395933 0.005118 -0.005886 -0.000439 df Au 10.391143 17.521915 10.991217 0.008383 0.001088 0.000064 df S 7.102495 14.652409 9.542825 0.001679 -0.001556 -0.000257 df S 12.901177 29.866477 16.756819 0.001593 -0.000210 -0.000541 df Au 10.667213 11.932039 18.381177 0.000297 0.000918 -0.000330 df Au 10.443108 12.322855 7.839524 0.000875 -0.000660 0.000672 df Au 16.929702 29.455160 18.537155 0.000655 -0.000603 -0.000186 df Au 17.436816 29.512433 7.993322 -0.000040 -0.000300 0.000801 df Au 29.039302 15.255707 18.480142 -0.000179 0.001194 -0.000970 df Au 28.832696 14.936516 7.980631 -0.000408 0.001455 0.000856 df Au 20.999579 10.124180 7.216000 -0.000151 0.000185 0.000395 df S 19.709365 6.219840 8.989614 -0.001349 0.000661 -0.000565 df Au 20.939441 6.593396 13.235242 0.000055 -0.001085 0.000042 df Au 19.719676 9.862776 19.219237 0.001191 -0.002108 -0.001919 df S 22.209276 6.578227 17.489126 0.000596 0.002214 0.002127 df Au 25.534285 25.133563 7.206570 0.004013 0.001882 0.003038 df S 29.495587 25.924347 9.069416 -0.001340 -0.001601 -0.003686 df Au 28.522078 26.699222 13.352716 0.000577 0.000160 -0.000121 df Au 26.332727 24.044465 19.440294 -0.000705 -0.000283 0.000125 df S 27.898317 27.814949 17.627090 -0.002414 0.000658 0.002405 df Au 10.235283 21.439701 7.087234 0.000627 -0.000549 -0.000141 df S 7.512803 24.510735 8.873717 0.001370 0.001432 -0.001109 df Au 7.204983 23.254401 13.130601 -0.000885 0.000180 0.000482 df Au 10.593853 22.727067 19.244305 -0.000943 0.000235 -0.001102 df S 6.568892 22.165728 17.392786 0.001235 -0.001509 0.001772 df Au 18.890988 19.017831 13.273610 -0.000016 0.001108 0.000298 df C 5.349529 16.082960 6.903193 -0.000940 0.000245 -0.000797 df C 13.138850 6.647398 6.709525 -0.000406 -0.000958 0.000202 df C 5.596669 15.637993 19.554698 -0.001514 -0.000321 0.000037 df C 13.294006 6.215242 19.300023 -0.000355 -0.000746 0.000784 df C 4.379825 24.582632 18.596027 -0.001132 -0.001334 -0.000156 df C 4.318512 24.057040 7.570537 -0.000877 0.001397 -0.000405 df C 14.521021 20.516961 2.596410 0.000287 0.000586 -0.002434 df C 14.427873 20.576762 23.739146 0.001201 -0.000988 0.001420 df C 10.632857 30.016895 19.385410 -0.000662 0.000429 0.000774 df C 22.683937 31.944565 19.753193 0.000610 0.001564 0.000068 df C 23.201477 32.075762 7.105033 0.000282 0.000976 -0.000825 df C 11.209872 30.053319 6.747480 -0.001041 0.000987 0.000267 df C 22.580899 21.733971 2.744414 -0.001198 -0.000155 -0.001605 df C 30.800825 28.917336 7.891296 0.001451 -0.000996 0.000215 df C 31.073504 28.478188 18.886687 0.000135 0.001615 0.000160 df C 22.531487 21.791341 23.880568 -0.000059 0.000145 0.001766 df C 32.678742 20.374708 19.520619 0.001043 0.000228 0.001221 df C 28.185206 9.037546 19.713873 -0.000078 -0.001339 -0.000627 df C 28.177371 8.598077 7.132821 0.000289 -0.000922 -0.000707 df C 32.499316 20.035226 6.883853 0.001660 0.000420 0.000202 df C 19.780847 14.285369 2.731311 -0.000019 -0.000244 -0.001654 df C 21.686067 3.714612 7.601270 -0.001121 -0.001017 -0.000844 df C 21.094410 3.537672 18.767538 0.001544 -0.000526 0.000736 df C 19.595448 14.286682 23.673988 0.000244 0.001483 0.001481 df H 4.582511 14.580755 5.697795 -0.000503 0.000458 -0.000125 df H 6.562518 17.351396 5.808488 -0.000352 -0.000154 0.001132 df H 3.789187 17.155394 7.746225 0.000219 -0.000843 -0.000289 df H 11.897295 6.334037 8.329321 0.001113 -0.000574 -0.000777 df H 14.925681 5.646859 7.008981 -0.001381 0.000086 0.000371 df H 12.242716 6.002677 4.959991 0.001815 0.001102 0.001023 df H 4.752704 14.824036 21.260142 0.000941 0.001854 -0.000631 df H 5.087463 14.540062 17.881371 0.000182 0.001260 0.000533 df H 4.967036 17.594530 19.309740 0.000143 -0.001416 -0.000421 df H 14.747199 4.907793 18.618247 -0.000922 0.000145 0.000467 df H 11.617526 5.140409 19.873408 0.000602 -0.000385 -0.000980 df H 14.027802 7.324476 20.883479 -0.000442 -0.000154 -0.000450 df H 4.386005 24.496642 20.667483 0.000177 0.000754 0.000213 df H 2.492665 24.116828 17.866363 -0.000856 -0.000542 -0.000390 df H 4.928718 26.476977 17.971872 -0.000115 -0.000372 -0.000192 df H 3.520073 22.243459 8.160116 0.000082 0.000692 0.000528 df H 4.457574 24.145033 5.503075 0.000371 -0.000382 -0.000491 df H 3.140640 25.612420 8.277550 -0.000281 0.000371 0.000513 df H 13.382939 20.244251 0.886993 0.000027 -0.000986 0.001098 df H 16.444547 19.818404 2.284038 -0.000321 0.001144 -0.000605 df H 14.583295 22.519954 3.112090 -0.000394 -0.000118 -0.001223 df H 16.239296 20.603595 24.745410 -0.001059 0.000282 0.000793 df H 14.088877 18.720301 22.891378 -0.000734 0.000496 0.001302 df H 12.899891 21.027890 25.060657 0.000828 0.000033 -0.001321 df H 11.230935 28.819169 20.961159 0.000496 0.000323 -0.000444 df H 8.799814 29.377553 18.662483 0.000175 0.000532 0.000222 df H 10.493480 31.997442 19.978686 -0.000413 -0.000504 -0.001287 df H 21.983383 32.971871 18.103337 0.000886 -0.000774 0.000243 df H 24.693375 31.515841 19.495039 -0.000795 0.000570 -0.000733 df H 22.396376 33.038437 21.487169 0.000727 -0.001701 -0.000413 df H 22.700572 33.994485 6.499765 0.000760 0.000105 0.000742 df H 23.015910 30.736403 5.540263 -0.000540 0.000008 0.000733 df H 25.145782 32.059800 7.819825 -0.000613 0.000323 0.000060 df H 9.427032 29.031451 7.000324 0.000661 0.001018 0.000433 df H 11.150945 31.179804 5.014161 -0.000007 -0.002247 0.000845 df H 11.554571 31.253145 8.393211 -0.000494 -0.000777 -0.000412 df H 24.389457 22.245059 1.880711 -0.000575 -0.001314 0.000965 df H 21.099587 21.719817 1.294658 0.001152 0.001005 0.000056 df H 22.763367 19.878362 3.633377 0.000056 0.001384 -0.001131 df H 30.809132 28.841904 5.821268 -0.000278 0.000161 0.000398 df H 32.744151 29.071633 8.601614 0.000781 0.000051 -0.000165 df H 29.684940 30.533399 8.537081 0.000636 -0.000660 0.000272 df H 31.627781 30.357273 18.200601 0.000088 0.000880 -0.000119 df H 32.453339 27.066396 18.266522 0.000229 0.000477 -0.000317 df H 30.945465 28.486644 20.956131 -0.000131 -0.000405 0.000210 df H 20.966180 20.477647 24.219592 -0.000466 0.001268 0.000463 df H 21.777401 23.634068 23.317269 0.000499 0.000125 0.001235 df H 23.685944 21.977116 25.591389 0.000397 -0.000759 -0.000866 df H 33.047849 22.292946 18.835660 0.000074 -0.000959 -0.000154 df H 34.451427 19.502049 20.142858 -0.000595 0.000880 -0.000658 df H 31.314930 20.428214 21.071220 0.000703 -0.000474 -0.000779 df H 28.624048 8.656559 17.731300 -0.000781 -0.001246 0.001152 df H 26.944564 7.548847 20.434793 0.000872 0.001045 -0.000452 df H 29.919605 9.133382 20.834755 -0.001492 0.000277 -0.001004 df H 27.965421 6.735068 8.016507 0.000619 0.000597 -0.000587 df H 29.905349 8.621890 5.989584 -0.000344 -0.000852 0.000084 df H 26.523053 9.008982 5.962198 0.000539 -0.000539 0.001219 df H 32.518582 22.082823 7.186265 0.000512 -0.001409 0.000652 df H 33.507550 19.552165 5.144978 -0.002135 0.001091 0.001122 df H 33.354065 19.097634 8.512703 -0.000367 0.001403 -0.000974 df H 20.541861 13.343484 1.051119 0.001218 0.000771 0.001102 df H 19.502142 16.298343 2.337752 -0.000887 -0.001074 -0.000383 df H 17.981701 13.431833 3.294685 0.000296 -0.000378 -0.000695 df H 20.833533 3.218249 5.774761 -0.001354 -0.000146 -0.000364 df H 21.651078 2.078973 8.874756 0.000929 -0.000036 0.000756 df H 23.635395 4.357384 7.344326 -0.000110 0.000136 0.000268 df H 22.098489 3.220587 20.554712 0.000913 0.000234 0.000026 df H 21.556665 2.045567 17.404501 -0.001313 -0.000304 -0.001093 df H 19.052637 3.562974 19.089094 0.000566 0.000025 -0.000322 df H 21.380241 14.911083 22.833775 -0.000065 -0.000772 0.000622 df H 19.950185 12.737329 25.001333 -0.000379 0.000309 -0.001122 df H 18.661775 15.849275 24.665568 0.000126 -0.000887 0.000713 df binding energy -20.7951382Ha -565.86474eV -13049.407kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.4650153Ha Electrostatic = -4.5929926Ha Exchange-correlation = 7.3389432Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3819958Ha ===================== Total DFT-D energy = -18978.9775483Ha Total Energy Binding E Time Iter Ef -18978.977548Ha -20.7951382Ha 48.5m 15 Df binding energy extrapolated to T=0K -20.7951382 Ha -565.86474 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 52 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.940730 11.300987 9.409948 2 S 7.688416 12.227819 11.296937 3 Au 8.407731 9.789843 4.588682 4 S 6.888760 9.831203 2.690346 5 Au 9.528635 12.901377 7.003562 6 Au 11.554241 14.095854 8.645527 7 Au 7.222998 13.375668 5.376582 8 Au 7.773415 8.206359 6.968465 9 Au 5.665173 9.280436 8.591169 10 Au 8.468834 5.963613 5.332797 11 Au 12.343262 11.910155 7.058320 12 Au 14.505225 10.724125 8.222443 13 Au 11.668584 14.243903 5.861915 14 Au 14.352730 10.683692 5.448254 15 Au 7.192381 11.054371 7.000735 16 S 4.784253 8.313111 10.597422 17 S 15.445230 10.093187 3.406896 18 Au 12.684074 9.008699 7.050836 19 Au 11.586201 10.315118 9.433892 20 S 13.019811 10.813931 11.336620 21 Au 10.605358 11.558416 4.642734 22 S 11.472278 12.786033 2.684319 23 Au 12.724963 6.632144 8.642448 24 S 11.179146 16.511241 5.159411 25 S 11.122404 15.302009 10.665504 26 Au 10.471392 7.103492 7.003744 27 S 14.013735 6.371919 10.645255 28 Au 12.866863 6.505140 5.858273 29 S 15.073002 5.764966 5.146066 30 S 16.648752 9.814812 8.904068 31 Au 8.390350 5.772440 8.129294 32 S 6.553331 4.364635 8.802785 33 S 7.344107 5.300297 3.324377 34 S 7.269019 14.657265 3.359884 35 Au 9.397309 8.507867 9.393078 36 S 9.195767 6.935745 11.251740 37 Au 11.034476 8.759437 4.642898 38 S 11.747330 7.379751 2.760667 39 Au 7.078787 13.511301 8.147177 40 Au 5.498756 9.272198 5.816301 41 S 3.758479 7.753721 5.049845 42 S 6.827009 15.804659 8.867327 43 Au 5.644846 6.314163 9.726900 44 Au 5.526255 6.520974 4.148498 45 Au 8.958812 15.586999 9.809440 46 Au 9.227166 15.617307 4.229884 47 Au 15.366937 8.072973 9.779270 48 Au 15.257605 7.904064 4.223168 49 Au 11.112499 5.357485 3.818543 50 S 10.429747 3.291398 4.757099 51 Au 11.080675 3.489075 7.003788 52 Au 10.435203 5.219157 10.170382 53 S 11.752643 3.481048 9.254847 54 Au 13.512162 13.300109 3.813553 55 S 15.608392 13.718574 4.799328 56 Au 15.093234 14.128620 7.065953 57 Au 13.934679 12.723783 10.287361 58 S 14.763153 14.719037 9.327854 59 Au 5.416278 11.345401 3.750403 60 S 3.975604 12.970522 4.695769 61 Au 3.812713 12.305699 6.948415 62 Au 5.606026 12.026646 10.183648 63 S 3.476108 11.729598 9.203866 64 Au 9.996680 10.063803 7.024092 65 C 2.830849 8.510736 3.653013 66 C 6.952780 3.517652 3.550528 67 C 2.961630 8.275269 10.347901 68 C 7.034885 3.288965 10.213133 69 C 2.317704 13.008569 9.840594 70 C 2.285258 12.730438 4.006156 71 C 7.684194 10.857108 1.373961 72 C 7.634902 10.888753 12.562215 73 C 5.626666 15.884257 10.258317 74 C 12.003822 16.904336 10.452940 75 C 12.277693 16.973762 3.759821 76 C 5.932009 15.903532 3.570613 77 C 11.949297 11.501122 1.452281 78 C 16.299095 15.302395 4.175894 79 C 16.443390 15.070008 9.994404 80 C 11.923149 11.531481 12.637052 81 C 17.292846 10.781831 10.329867 82 C 14.914969 4.782464 10.432133 83 C 14.910823 4.549906 3.774526 84 C 17.197898 10.602185 3.642778 85 C 10.467574 7.559492 1.445347 86 C 11.475773 1.965688 4.022419 87 C 11.162681 1.872056 9.931353 88 C 10.369464 7.560187 12.527735 89 H 2.424961 7.715803 3.015143 90 H 3.472735 9.181964 3.073720 91 H 2.005152 9.078244 4.099126 92 H 6.295777 3.351828 4.407687 93 H 7.898331 2.988189 3.708993 94 H 6.478566 3.176480 2.624714 95 H 2.515022 7.844542 11.250383 96 H 2.692169 7.694269 9.462414 97 H 2.628442 9.310624 10.218274 98 H 7.803881 2.597092 9.852352 99 H 6.147730 2.720188 10.516555 100 H 7.423193 3.875946 11.051061 101 H 2.320974 12.963065 10.936761 102 H 1.319061 12.762076 9.454472 103 H 2.608165 14.011013 9.510305 104 H 1.862742 11.770731 4.318147 105 H 2.358846 12.777001 2.912102 106 H 1.661955 13.553509 4.380291 107 H 7.081947 10.712796 0.469376 108 H 8.702079 10.487448 1.208661 109 H 7.717148 11.917046 1.646847 110 H 8.593465 10.902953 13.094707 111 H 7.455513 9.906356 12.113596 112 H 6.826328 11.127480 13.261528 113 H 5.943155 15.250448 11.092168 114 H 4.656661 15.545932 9.875760 115 H 5.552911 16.932317 10.572265 116 H 11.633105 17.447963 9.579874 117 H 13.067172 16.677465 10.316330 118 H 11.851652 17.483188 11.370520 119 H 12.012625 17.989107 3.439528 120 H 12.179495 16.265004 2.931781 121 H 13.306575 16.965315 4.138073 122 H 4.988570 15.362782 3.704412 123 H 5.900826 16.499642 2.653380 124 H 6.114415 16.538452 4.441496 125 H 12.906345 11.771578 0.995229 126 H 11.165420 11.493632 0.685103 127 H 12.045855 10.519176 1.922700 128 H 16.303490 15.262478 3.080482 129 H 17.327458 15.384045 4.551778 130 H 15.708594 16.157579 4.517629 131 H 16.736701 16.064377 9.631343 132 H 17.173567 14.322920 9.666227 133 H 16.375635 15.074483 11.089507 134 H 11.094825 10.836304 12.816456 135 H 11.524104 12.506610 12.338967 136 H 12.534062 11.629789 13.542380 137 H 17.488169 11.796919 9.967402 138 H 18.230910 10.320040 10.659141 139 H 16.571147 10.810145 11.150409 140 H 15.147194 4.580854 9.383000 141 H 14.258449 3.994678 10.813627 142 H 15.832773 4.833178 11.025277 143 H 14.798663 3.564044 4.242153 144 H 15.825229 4.562508 3.169551 145 H 14.035395 4.767348 3.155059 146 H 17.208092 11.685727 3.802808 147 H 17.731432 10.346560 2.722605 148 H 17.650211 10.106033 4.504729 149 H 10.870285 7.061068 0.556228 150 H 10.320089 8.624712 1.237085 151 H 9.515506 7.107820 1.743472 152 H 11.024631 1.703024 3.055872 153 H 11.457257 1.100145 4.696319 154 H 12.507312 2.305828 3.886450 155 H 11.694017 1.704261 10.877085 156 H 11.407296 1.082467 9.210065 157 H 10.082221 1.885445 10.101513 158 H 11.313936 7.890605 12.083113 159 H 10.557183 6.740304 13.230136 160 H 9.875386 8.387075 13.052456 ---------------------------------------------------------------------- Energy is -20.795138204 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.885 4.544 Dihedral: 7 39 9 40 -6.930 -5.496 Dihedral: 40 9 31 10 6.494 5.258 Dihedral: 10 31 23 28 -6.666 -5.341 Dihedral: 28 23 12 14 6.280 4.829 Dihedral: 14 12 6 13 -6.708 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 52 -18978.9775483 -0.0011904 0.004013 0.048129 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.595654Ha -20.4132440Ha 1.43E-02 48.6m 1 Ef -18978.589736Ha -20.4073258Ha 1.12E-02 48.7m 2 Ef -18978.597227Ha -20.4148168Ha 2.43E-03 48.7m 3 Ef -18978.596549Ha -20.4141385Ha 1.16E-03 48.8m 4 Ef -18978.596449Ha -20.4140391Ha 7.72E-04 48.8m 5 Ef -18978.596412Ha -20.4140020Ha 4.66E-04 48.9m 6 Ef -18978.596422Ha -20.4140125Ha 8.90E-05 48.9m 7 Ef -18978.596441Ha -20.4140312Ha 3.76E-05 49.0m 8 Ef -18978.596445Ha -20.4140353Ha 1.83E-05 49.0m 9 Ef -18978.596447Ha -20.4140368Ha 1.05E-05 49.0m 10 Ef -18978.596448Ha -20.4140376Ha 6.34E-06 49.1m 11 Ef -18978.596449Ha -20.4140385Ha 2.50E-06 49.1m 12 Ef -18978.596449Ha -20.4140389Ha 1.19E-06 49.2m 13 Ef -18978.596449Ha -20.4140391Ha 7.12E-07 49.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16951Ha -4.613eV Energy of Lowest Unoccupied Molecular Orbital: -0.11079Ha -3.015eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.896744 21.364385 17.786219 0.001003 0.001477 0.000848 df S 14.534686 23.118116 21.340433 0.000804 0.002479 -0.000615 df Au 15.886381 18.492509 8.664462 -0.000392 -0.002346 -0.001139 df S 13.007881 18.564934 5.084244 -0.000363 -0.002084 0.001711 df Au 18.009746 24.377414 13.236730 -0.000233 0.002034 -0.000800 df Au 21.842586 26.636792 16.340805 0.003928 0.007323 0.000715 df Au 13.645689 25.281167 10.166157 -0.006015 0.006383 -0.000242 df Au 14.682382 15.505023 13.175641 -0.001104 -0.000660 0.000659 df Au 10.710028 17.541185 16.231379 -0.007876 -0.001201 -0.000752 df Au 16.013241 11.264100 10.079464 -0.002134 -0.007684 -0.002004 df Au 23.323018 22.504499 13.335463 0.000245 0.001241 0.000747 df Au 27.408359 20.275265 15.530106 -0.007805 -0.002171 -0.000172 df Au 22.049941 26.918524 11.083465 -0.002749 -0.007955 0.000225 df Au 27.119530 20.195791 10.294008 0.008370 0.001380 0.000121 df Au 13.596409 20.894253 13.231328 -0.000490 -0.000134 0.000745 df S 9.044500 15.709066 20.020398 0.000675 -0.000110 -0.000799 df S 29.183331 19.067887 6.438190 -0.000280 -0.001173 0.000934 df Au 23.969746 17.020697 13.321120 0.000845 0.000789 0.000068 df Au 21.897411 19.498625 17.831730 0.001777 -0.000451 0.000736 df S 24.614601 20.424729 21.420528 0.000905 -0.001554 -0.001836 df Au 20.039229 21.839674 8.767014 -0.002105 -0.000576 0.000685 df S 21.677814 24.170478 5.090288 -0.002050 0.001072 -0.001624 df Au 24.044782 12.528893 16.337390 0.005055 -0.007233 0.000457 df S 21.128765 31.202924 9.744032 -0.000870 -0.000912 -0.000071 df S 21.018378 28.914591 20.149477 -0.000822 -0.000738 -0.000856 df Au 19.786899 13.418420 13.242165 0.000340 0.000366 0.000236 df S 26.476643 12.042469 20.116449 -0.000258 0.001186 -0.000983 df Au 24.311772 12.281515 11.079626 -0.006099 0.006386 -0.001046 df S 28.477853 10.886537 9.725156 0.000352 0.001535 -0.000187 df S 31.457260 18.556718 16.829686 -0.001494 -0.001715 0.000876 df Au 15.853687 10.896896 15.353768 0.001739 0.007783 0.000568 df S 12.382210 8.243163 16.637838 0.000747 0.001961 -0.000198 df S 13.877873 10.024859 6.289275 -0.001145 0.000514 0.001015 df S 13.740377 27.694198 6.352388 0.000657 -0.000224 0.000676 df Au 17.765538 16.072389 17.755687 -0.001345 -0.000535 0.000670 df S 17.362802 13.105797 21.254613 -0.002643 -0.000213 -0.000436 df Au 20.841224 16.544672 8.768452 0.001087 -0.000277 -0.000160 df S 22.211988 13.943479 5.218292 0.002614 0.000704 0.001161 df Au 13.375751 25.535746 15.395618 0.004884 -0.006184 -0.000374 df Au 10.388743 17.531088 10.991870 0.007984 0.000988 -0.000130 df S 7.100346 14.668466 9.544308 0.001567 -0.001028 -0.000104 df S 12.897018 29.867888 16.763133 0.001625 -0.000231 -0.000329 df Au 10.669638 11.930281 18.378390 0.000373 0.000879 -0.000432 df Au 10.443524 12.333523 7.847098 0.000956 -0.000609 0.000603 df Au 16.927759 29.452562 18.534309 0.000525 -0.000642 -0.000361 df Au 17.438844 29.507150 7.994030 -0.000356 -0.000532 0.000780 df Au 29.030875 15.260672 18.483483 -0.000479 0.000674 -0.000738 df Au 28.826978 14.934199 7.986018 -0.000430 0.001733 0.000763 df Au 21.008714 10.120810 7.222072 0.000126 0.000034 0.000512 df S 19.709755 6.217040 8.998212 -0.000976 -0.000030 0.000466 df Au 20.940943 6.588762 13.236672 0.000269 -0.001039 0.000468 df Au 19.702642 9.861183 19.209290 0.000371 -0.001762 -0.001738 df S 22.205517 6.576267 17.478715 0.000403 0.001011 0.000226 df Au 25.524388 25.139935 7.215790 0.001959 0.001915 0.002148 df S 29.501617 25.930375 9.081947 0.000430 0.000187 -0.001383 df Au 28.523031 26.699292 13.350421 0.000460 -0.000132 -0.000634 df Au 26.344497 24.037667 19.434092 -0.000298 -0.000352 0.000000 df S 27.900928 27.813918 17.617989 -0.001646 0.000912 0.001060 df Au 10.225258 21.433731 7.093545 -0.000021 -0.000379 0.000123 df S 7.509845 24.507476 8.884237 0.000881 0.001102 0.000635 df Au 7.200009 23.256744 13.130082 -0.000795 0.000153 0.000381 df Au 10.597423 22.738039 19.230909 -0.000826 0.000630 -0.001264 df S 6.567555 22.171478 17.382451 0.000478 -0.000642 0.000058 df Au 18.894480 19.008439 13.274231 0.000374 0.000695 0.000270 df C 5.354446 16.088689 6.896998 -0.000516 0.000218 -0.000760 df C 13.134331 6.656328 6.709732 -0.000320 -0.000722 0.000487 df C 5.600073 15.631915 19.553503 -0.001428 -0.000278 -0.000343 df C 13.304464 6.218451 19.303201 -0.000115 -0.000472 0.000661 df C 4.393584 24.590848 18.600651 -0.001473 -0.000765 0.000015 df C 4.323223 24.041716 7.568197 -0.001396 0.001088 -0.000403 df C 14.519726 20.521335 2.615274 0.000358 0.001566 -0.002665 df C 14.421510 20.572954 23.720689 0.001144 -0.001903 0.001427 df C 10.629613 30.008708 19.391327 -0.000429 0.000138 0.000585 df C 22.678388 31.945216 19.752093 0.000641 0.001513 -0.000310 df C 23.206983 32.068182 7.099663 0.000287 0.000706 -0.000754 df C 11.215656 30.053009 6.747674 -0.001133 0.000926 0.000654 df C 22.587049 21.734195 2.761041 -0.001369 -0.000441 -0.001534 df C 30.783286 28.918639 7.887303 0.001455 -0.000726 0.000153 df C 31.073332 28.462547 18.888198 0.000715 0.001647 0.000207 df C 22.531882 21.794805 23.863692 -0.000441 0.001223 0.002317 df C 32.669941 20.379430 19.524014 0.000531 0.000010 0.000834 df C 28.195552 9.046805 19.714527 0.000102 -0.001374 -0.000941 df C 28.170428 8.600385 7.126942 0.000150 -0.000567 -0.000565 df C 32.498144 20.026564 6.882018 0.001850 0.000519 0.000582 df C 19.774757 14.285818 2.746356 -0.001018 -0.000595 -0.002137 df C 21.696076 3.726381 7.604491 -0.000492 -0.001002 -0.001351 df C 21.083193 3.546909 18.767901 0.001131 -0.000697 0.001385 df C 19.599394 14.283847 23.655701 0.001011 0.001894 0.001470 df H 4.580399 14.584630 5.699165 -0.000620 0.000745 -0.000035 df H 6.566460 17.349890 5.794145 -0.000637 -0.000264 0.001149 df H 3.795629 17.166467 7.733749 0.000448 -0.001145 -0.000428 df H 11.900663 6.340290 8.334357 0.001152 -0.000572 -0.000992 df H 14.920069 5.650189 6.996364 -0.001478 0.000014 0.000204 df H 12.227181 6.013473 4.964617 0.001738 0.000815 0.001007 df H 4.759216 14.805381 21.254253 0.000807 0.001890 -0.000803 df H 5.090992 14.538846 17.878111 0.000228 0.001193 0.000948 df H 4.961451 17.586982 19.323652 0.000050 -0.001483 -0.000175 df H 14.750997 4.905985 18.616068 -0.000948 0.000032 0.000365 df H 11.630511 5.147173 19.890710 0.000663 -0.000339 -0.000912 df H 14.046416 7.330843 20.880373 -0.000607 -0.000170 -0.000449 df H 4.390706 24.500474 20.671555 -0.000089 0.000976 0.000141 df H 2.510948 24.133181 17.862088 0.000195 -0.000866 -0.000193 df H 4.961807 26.477651 17.980707 0.000149 -0.001457 -0.000043 df H 3.543937 22.220242 8.151703 0.000804 0.001075 0.000456 df H 4.458149 24.141678 5.500798 -0.000026 -0.000246 -0.000606 df H 3.140674 25.587545 8.282078 0.000487 0.000090 0.000243 df H 13.387144 20.267645 0.900913 0.000509 -0.001320 0.001354 df H 16.438610 19.817216 2.296041 -0.000891 0.001269 -0.000712 df H 14.590350 22.513845 3.159294 -0.000356 -0.000955 -0.000937 df H 16.231051 20.581846 24.728888 -0.001457 0.000059 0.000787 df H 14.077158 18.725409 22.859986 -0.000380 0.000955 0.001344 df H 12.897516 21.028613 25.045291 0.000975 0.000292 -0.001170 df H 11.223092 28.803490 20.962434 0.000388 0.000547 -0.000490 df H 8.795378 29.378330 18.664001 0.000167 0.000664 0.000228 df H 10.491162 31.985114 19.998151 -0.000514 -0.000620 -0.001140 df H 21.982526 32.970507 18.100393 0.000871 -0.000808 0.000728 df H 24.690575 31.524208 19.509110 -0.000944 0.000671 -0.000487 df H 22.378847 33.042554 21.481204 0.000812 -0.001710 -0.000709 df H 22.704860 33.983283 6.485551 0.000846 -0.000076 0.000735 df H 23.024833 30.724821 5.538722 -0.000604 0.000234 0.000827 df H 25.150311 32.060497 7.816994 -0.000618 0.000455 0.000039 df H 9.427265 29.037506 6.986778 0.000548 0.001169 0.000359 df H 11.169337 31.186966 5.018697 0.000015 -0.002212 0.000887 df H 11.557107 31.246693 8.397548 -0.000483 -0.000872 -0.000691 df H 24.393209 22.266453 1.899885 0.000225 -0.000839 0.001030 df H 21.103824 21.697756 1.308808 0.000410 0.000466 -0.000869 df H 22.789797 19.879466 3.652749 0.000059 0.000512 -0.001070 df H 30.802127 28.847747 5.818449 -0.000117 0.000839 0.000799 df H 32.717781 29.079746 8.606191 -0.000785 -0.000819 -0.000479 df H 29.653000 30.521927 8.525894 0.001067 -0.002123 -0.000218 df H 31.635088 30.334410 18.194942 -0.000533 0.000367 0.000020 df H 32.436437 27.037017 18.271184 -0.000649 0.000666 -0.000183 df H 30.945724 28.478231 20.957702 0.000123 -0.000375 0.000303 df H 20.974047 20.475856 24.208714 0.000094 0.001482 0.000494 df H 21.772303 23.622594 23.269139 0.000809 -0.000701 0.000786 df H 23.673541 21.997901 25.579528 -0.000060 -0.001255 -0.000965 df H 33.051012 22.295686 18.841291 0.000205 -0.001136 -0.000056 df H 34.438977 19.502740 20.150535 -0.000664 0.000996 -0.000722 df H 31.305659 20.439791 21.073690 0.000863 -0.000430 -0.000793 df H 28.646112 8.672771 17.734301 -0.000813 -0.001200 0.001515 df H 26.958382 7.552250 20.426324 0.001188 0.001372 -0.000405 df H 29.923753 9.141069 20.844937 -0.001543 -0.000049 -0.001036 df H 27.952206 6.736066 8.005708 0.000800 0.000700 -0.000599 df H 29.901925 8.617517 5.989045 -0.000415 -0.001042 0.000113 df H 26.521655 9.017774 5.950617 0.000563 -0.000561 0.001104 df H 32.521904 22.075810 7.171116 0.000528 -0.001444 0.000419 df H 33.509564 19.532270 5.147997 -0.001969 0.001141 0.001155 df H 33.348296 19.093723 8.515130 -0.000438 0.001313 -0.001239 df H 20.511067 13.337614 1.059933 0.001095 0.001327 0.001106 df H 19.503283 16.297538 2.346354 -0.000862 -0.001487 -0.000552 df H 17.981596 13.447619 3.340623 0.001172 0.000047 -0.000400 df H 20.859155 3.237480 5.770864 -0.001024 -0.000160 0.000191 df H 21.649567 2.087547 8.870071 0.000569 0.000751 0.000454 df H 23.642196 4.376763 7.368759 -0.001106 0.000087 0.000453 df H 22.068192 3.229000 20.562753 0.000313 -0.000071 -0.000530 df H 21.558884 2.057449 17.411242 -0.001230 0.000829 -0.000622 df H 19.041964 3.577553 19.069254 0.001737 0.000248 -0.000533 df H 21.377508 14.897600 22.799088 -0.000922 -0.000729 0.000641 df H 19.950547 12.740119 24.990343 -0.000626 0.000516 -0.000877 df H 18.686030 15.855973 24.648728 0.000785 -0.001189 0.000782 df binding energy -20.7962918Ha -565.89613eV -13050.131kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.5246112Ha Electrostatic = -4.5415550Ha Exchange-correlation = 7.3462047Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3822526Ha ===================== Total DFT-D energy = -18978.9787019Ha Total Energy Binding E Time Iter Ef -18978.978702Ha -20.7962918Ha 49.5m 15 Df binding energy extrapolated to T=0K -20.7962918 Ha -565.89613 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 53 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.941372 11.305545 9.412062 2 S 7.691425 12.233580 11.292871 3 Au 8.406711 9.785814 4.585036 4 S 6.883474 9.824140 2.690466 5 Au 9.530347 12.899972 7.004576 6 Au 11.558599 14.095583 8.647182 7 Au 7.220987 13.378217 5.379698 8 Au 7.769582 8.204905 6.972249 9 Au 5.667503 9.282395 8.589276 10 Au 8.473842 5.960705 5.333823 11 Au 12.342010 11.908868 7.056823 12 Au 14.503879 10.729208 8.218178 13 Au 11.668326 14.244669 5.865117 14 Au 14.351037 10.687152 5.447354 15 Au 7.194910 11.056763 7.001717 16 S 4.786144 8.312880 10.594338 17 S 15.443154 10.090291 3.406944 18 Au 12.684243 9.006965 7.049233 19 Au 11.587611 10.318228 9.436145 20 S 13.025486 10.808301 11.335255 21 Au 10.604303 11.557058 4.639304 22 S 11.471405 12.790466 2.693664 23 Au 12.723951 6.630005 8.645374 24 S 11.180861 16.511876 5.156320 25 S 11.122447 15.300942 10.662644 26 Au 10.470776 7.100722 7.007452 27 S 14.010836 6.372600 10.645167 28 Au 12.865236 6.499098 5.863086 29 S 15.069831 5.760907 5.146331 30 S 16.646465 9.819792 8.905886 31 Au 8.389410 5.766389 8.124864 32 S 6.552383 4.362094 8.804365 33 S 7.343854 5.304927 3.328141 34 S 7.271094 14.655138 3.361539 35 Au 9.401118 8.505142 9.395905 36 S 9.187999 6.935289 11.247457 37 Au 11.028701 8.755064 4.640065 38 S 11.754078 7.378571 2.761401 39 Au 7.078143 13.512935 8.147010 40 Au 5.497486 9.277052 5.816647 41 S 3.757341 7.762218 5.050630 42 S 6.824808 15.805406 8.870668 43 Au 5.646129 6.313233 9.725425 44 Au 5.526475 6.526619 4.152505 45 Au 8.957784 15.585625 9.807934 46 Au 9.228239 15.614512 4.230259 47 Au 15.362477 8.075600 9.781038 48 Au 15.254580 7.902838 4.226019 49 Au 11.117332 5.355702 3.821756 50 S 10.429953 3.289916 4.761649 51 Au 11.081470 3.486623 7.004545 52 Au 10.426189 5.218313 10.165118 53 S 11.750653 3.480011 9.249337 54 Au 13.506925 13.303481 3.818432 55 S 15.611583 13.721763 4.805960 56 Au 15.093738 14.128657 7.064738 57 Au 13.940907 12.720186 10.284079 58 S 14.764535 14.718492 9.323038 59 Au 5.410973 11.342242 3.753742 60 S 3.974039 12.968798 4.701336 61 Au 3.810080 12.306939 6.948140 62 Au 5.607915 12.032452 10.176559 63 S 3.475401 11.732641 9.198397 64 Au 9.998528 10.058833 7.024421 65 C 2.833451 8.513768 3.649734 66 C 6.950389 3.522377 3.550637 67 C 2.963431 8.272053 10.347268 68 C 7.040419 3.290663 10.214814 69 C 2.324985 13.012916 9.843041 70 C 2.287751 12.722328 4.004917 71 C 7.683508 10.859423 1.383943 72 C 7.631535 10.886738 12.552448 73 C 5.624949 15.879925 10.261448 74 C 12.000886 16.904680 10.452357 75 C 12.280606 16.969751 3.756980 76 C 5.935070 15.903367 3.570715 77 C 11.952551 11.501241 1.461080 78 C 16.289813 15.303085 4.173781 79 C 16.443299 15.061731 9.995204 80 C 11.923358 11.533314 12.628122 81 C 17.288188 10.784330 10.331663 82 C 14.920444 4.787363 10.432479 83 C 14.907149 4.551128 3.771416 84 C 17.197277 10.597601 3.641807 85 C 10.464350 7.559729 1.453309 86 C 11.481069 1.971916 4.024123 87 C 11.156745 1.876943 9.931546 88 C 10.371552 7.558686 12.518058 89 H 2.423843 7.717854 3.015868 90 H 3.474821 9.181166 3.066129 91 H 2.008560 9.084103 4.092524 92 H 6.297559 3.355137 4.410352 93 H 7.895361 2.989951 3.702317 94 H 6.470345 3.182193 2.627162 95 H 2.518469 7.834670 11.247266 96 H 2.694037 7.693626 9.460689 97 H 2.625487 9.306630 10.225636 98 H 7.805892 2.596136 9.851199 99 H 6.154602 2.723766 10.525710 100 H 7.433043 3.879315 11.049417 101 H 2.323461 12.965093 10.938916 102 H 1.328736 12.770730 9.452210 103 H 2.625675 14.011370 9.514980 104 H 1.875371 11.758446 4.313696 105 H 2.359151 12.775226 2.910897 106 H 1.661973 13.540345 4.382687 107 H 7.084172 10.725176 0.476743 108 H 8.698938 10.486819 1.215013 109 H 7.720881 11.913814 1.671826 110 H 8.589103 10.891444 13.085964 111 H 7.449311 9.909060 12.096984 112 H 6.825072 11.127863 13.253397 113 H 5.939004 15.242150 11.092842 114 H 4.654314 15.546343 9.876564 115 H 5.551684 16.925794 10.582566 116 H 11.632652 17.447241 9.578316 117 H 13.065690 16.681893 10.323776 118 H 11.842376 17.485366 11.367364 119 H 12.014894 17.983179 3.432006 120 H 12.184217 16.258875 2.930965 121 H 13.308971 16.965684 4.136575 122 H 4.988694 15.365986 3.697244 123 H 5.910559 16.503432 2.655780 124 H 6.115758 16.535038 4.443791 125 H 12.908330 11.782900 1.005376 126 H 11.167663 11.481958 0.692591 127 H 12.059841 10.519761 1.932951 128 H 16.299784 15.265570 3.078990 129 H 17.313504 15.388339 4.554200 130 H 15.691692 16.151508 4.511709 131 H 16.740568 16.052279 9.628349 132 H 17.164623 14.307373 9.668694 133 H 16.375772 15.070031 11.090338 134 H 11.098988 10.835356 12.810700 135 H 11.521406 12.500538 12.313498 136 H 12.527498 11.640788 13.536103 137 H 17.489842 11.798369 9.970382 138 H 18.224322 10.320406 10.663204 139 H 16.566241 10.816271 11.151716 140 H 15.158870 4.589433 9.384588 141 H 14.265761 3.996478 10.809145 142 H 15.834968 4.837245 11.030666 143 H 14.791670 3.564572 4.236438 144 H 15.823418 4.560194 3.169266 145 H 14.034655 4.772001 3.148931 146 H 17.209850 11.682015 3.794791 147 H 17.732498 10.336032 2.724202 148 H 17.647158 10.103963 4.506013 149 H 10.853989 7.057962 0.560893 150 H 10.320693 8.624286 1.241637 151 H 9.515451 7.116174 1.767781 152 H 11.038189 1.713201 3.053810 153 H 11.456458 1.104682 4.693839 154 H 12.510912 2.316083 3.899379 155 H 11.677984 1.708713 10.881340 156 H 11.408470 1.088755 9.213632 157 H 10.076573 1.893160 10.091015 158 H 11.312490 7.883470 12.064758 159 H 10.557375 6.741781 13.224320 160 H 9.888221 8.390620 13.043545 ---------------------------------------------------------------------- Energy is -20.796291809 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.902 4.544 Dihedral: 7 39 9 40 -6.994 -5.496 Dihedral: 40 9 31 10 6.661 5.258 Dihedral: 10 31 23 28 -6.791 -5.341 Dihedral: 28 23 12 14 6.300 4.829 Dihedral: 14 12 6 13 -6.684 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 53 -18978.9787019 -0.0011536 0.002665 0.045096 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.596430Ha -20.4140202Ha 1.44E-02 49.6m 1 Ef -18978.590334Ha -20.4079240Ha 1.12E-02 49.6m 2 Ef -18978.597860Ha -20.4154501Ha 2.43E-03 49.6m 3 Ef -18978.597200Ha -20.4147899Ha 1.19E-03 49.7m 4 Ef -18978.597099Ha -20.4146890Ha 8.02E-04 49.7m 5 Ef -18978.597058Ha -20.4146481Ha 4.85E-04 49.8m 6 Ef -18978.597065Ha -20.4146551Ha 8.85E-05 49.8m 7 Ef -18978.597084Ha -20.4146737Ha 3.77E-05 49.9m 8 Ef -18978.597088Ha -20.4146779Ha 1.83E-05 49.9m 9 Ef -18978.597090Ha -20.4146795Ha 1.06E-05 50.0m 10 Ef -18978.597090Ha -20.4146804Ha 6.20E-06 50.0m 11 Ef -18978.597092Ha -20.4146815Ha 2.42E-06 50.1m 12 Ef -18978.597092Ha -20.4146819Ha 1.07E-06 50.1m 13 Ef -18978.597092Ha -20.4146821Ha 6.29E-07 50.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16953Ha -4.613eV Energy of Lowest Unoccupied Molecular Orbital: -0.11091Ha -3.018eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.897997 21.375705 17.786962 0.000440 0.002291 0.001172 df S 14.536597 23.126895 21.333922 0.001020 0.002483 -0.000874 df Au 15.884110 18.483607 8.661072 -0.000265 -0.002442 -0.001297 df S 12.997034 18.554911 5.082610 -0.000133 -0.002184 0.000815 df Au 18.013214 24.370734 13.239605 -0.000174 0.001913 -0.000702 df Au 21.848940 26.638060 16.344564 0.003997 0.007639 0.001162 df Au 13.642059 25.285252 10.169562 -0.006209 0.006464 -0.000222 df Au 14.677707 15.504601 13.181791 -0.001244 -0.000491 0.000797 df Au 10.711945 17.545049 16.231577 -0.007801 -0.001242 -0.000772 df Au 16.019184 11.257355 10.082697 -0.001997 -0.007920 -0.001790 df Au 23.321412 22.501411 13.333473 0.000661 0.000945 0.000809 df Au 27.405441 20.285144 15.523439 -0.008237 -0.001627 -0.000298 df Au 22.047976 26.919261 11.089036 -0.002654 -0.008245 0.000191 df Au 27.118283 20.201588 10.291394 0.008365 0.001640 0.000330 df Au 13.601671 20.898224 13.231901 -0.000511 0.000227 0.000795 df S 9.047481 15.709377 20.017807 0.000512 0.000125 -0.000771 df S 29.179123 19.064620 6.435528 -0.000347 -0.000755 0.000705 df Au 23.967820 17.017373 13.318224 0.000498 0.000758 -0.000006 df Au 21.899961 19.500729 17.833251 0.001941 -0.000212 0.000877 df S 24.625011 20.417245 21.419868 0.000611 -0.001753 -0.001328 df Au 20.037942 21.842206 8.763285 -0.001588 0.000222 0.000033 df S 21.680843 24.177941 5.108301 -0.000912 0.002152 0.000331 df Au 24.044357 12.524218 16.342853 0.005226 -0.007410 0.000770 df S 21.133702 31.204664 9.739766 -0.000469 -0.000471 -0.000225 df S 21.019792 28.912649 20.147242 -0.000226 -0.000773 -0.001002 df Au 19.785337 13.414321 13.247670 0.000128 0.000222 0.000349 df S 26.471183 12.043486 20.119492 -0.000952 0.001088 -0.001248 df Au 24.308389 12.272571 11.088636 -0.006174 0.006325 -0.000925 df S 28.471371 10.877612 9.726970 0.000226 0.000825 -0.000039 df S 31.455680 18.567531 16.830847 -0.000434 -0.000633 0.000854 df Au 15.854399 10.886926 15.344637 0.002334 0.007848 0.000329 df S 12.380205 8.235859 16.639856 0.000605 0.001401 -0.000002 df S 13.879551 10.032912 6.292880 -0.000566 0.000378 0.000984 df S 13.743187 27.689878 6.352656 0.000701 -0.000254 0.000619 df Au 17.770116 16.067455 17.757800 -0.001202 -0.001446 0.001130 df S 17.352386 13.103520 21.246805 -0.002545 -0.000371 -0.001162 df Au 20.832421 16.537842 8.764944 0.000765 -0.000475 -0.000371 df S 22.221017 13.939668 5.219165 0.002616 0.000678 0.001028 df Au 13.376908 25.538319 15.395487 0.004763 -0.006490 -0.000293 df Au 10.389029 17.540180 10.992230 0.007822 0.001024 -0.000334 df S 7.096104 14.684573 9.547100 0.001014 -0.000435 0.000104 df S 12.890560 29.868944 16.768432 0.001163 -0.000200 -0.000139 df Au 10.669111 11.925645 18.378464 0.000304 0.000766 -0.000427 df Au 10.440797 12.342212 7.852134 0.000794 -0.000591 0.000492 df Au 16.924842 29.453684 18.534250 0.000357 -0.000517 -0.000457 df Au 17.440996 29.505445 7.991387 -0.000656 -0.000606 0.000652 df Au 29.025613 15.264953 18.490935 -0.000755 -0.000022 -0.000248 df Au 28.825055 14.929096 7.988238 -0.000279 0.001679 0.000648 df Au 21.014816 10.118026 7.226812 0.000305 -0.000006 0.000497 df S 19.712973 6.214966 9.007836 -0.000428 -0.000752 0.001511 df Au 20.942383 6.585054 13.237528 0.000454 -0.001039 0.000797 df Au 19.686439 9.862161 19.201834 -0.000694 -0.000967 -0.001253 df S 22.199929 6.573783 17.467351 0.000297 -0.000462 -0.001718 df Au 25.512445 25.139983 7.221793 -0.000645 0.001558 0.000789 df S 29.503609 25.936750 9.095812 0.002040 0.001731 0.001196 df Au 28.524229 26.700192 13.348753 0.000353 -0.000320 -0.000969 df Au 26.353815 24.033085 19.429237 0.000017 -0.000315 -0.000041 df S 27.906187 27.809776 17.606551 -0.000558 0.001017 -0.000511 df Au 10.217621 21.430761 7.097968 -0.000536 -0.000094 0.000300 df S 7.506135 24.501322 8.894481 0.000179 0.000615 0.002195 df Au 7.195012 23.258866 13.129297 -0.000759 0.000157 0.000230 df Au 10.601742 22.745539 19.220636 -0.000438 0.000900 -0.001150 df S 6.567621 22.179128 17.372219 -0.000376 0.000276 -0.001597 df Au 18.897525 18.999074 13.274237 0.000684 0.000273 0.000260 df C 5.360208 16.094224 6.891345 0.000177 -0.000196 -0.000353 df C 13.129715 6.665811 6.709870 0.000015 0.000063 0.000681 df C 5.604920 15.626087 19.552309 -0.000375 0.000028 -0.000627 df C 13.314989 6.222275 19.305946 0.000102 0.000092 0.000105 df C 4.409752 24.600816 18.604753 -0.001244 -0.000172 0.000338 df C 4.329228 24.024284 7.567148 -0.001173 0.000585 -0.000448 df C 14.517254 20.524836 2.637004 0.000297 0.001573 -0.001555 df C 14.412101 20.571095 23.700579 0.000554 -0.001582 0.000719 df C 10.627194 30.000207 19.396727 0.000071 -0.000224 -0.000065 df C 22.672063 31.944076 19.750789 0.000395 0.000473 -0.000663 df C 23.211972 32.059466 7.095177 0.000095 0.000179 -0.000227 df C 11.222719 30.052011 6.747432 -0.000627 0.000159 0.000921 df C 22.597050 21.735599 2.779650 -0.001158 -0.000396 -0.000871 df C 30.763148 28.921602 7.883345 0.000972 -0.000511 -0.000147 df C 31.072970 28.444302 18.888609 0.000862 0.001213 0.000346 df C 22.533079 21.798175 23.844109 -0.000517 0.001461 0.001703 df C 32.660385 20.383662 19.526836 -0.000293 -0.000347 -0.000076 df C 28.206115 9.057496 19.715580 0.000101 -0.000448 -0.000943 df C 28.162986 8.603529 7.121452 0.000163 0.000172 -0.000120 df C 32.494933 20.016972 6.880148 0.000883 0.000450 0.000822 df C 19.769399 14.285983 2.764103 -0.001195 -0.000553 -0.001457 df C 21.707790 3.739212 7.610088 0.000027 -0.000679 -0.001269 df C 21.069328 3.556668 18.766117 0.000641 -0.000551 0.001312 df C 19.603379 14.277943 23.635645 0.001010 0.001238 0.000754 df H 4.579906 14.587105 5.700265 -0.000774 0.000724 -0.000194 df H 6.571104 17.349057 5.777629 -0.000615 -0.000021 0.000726 df H 3.802062 17.178225 7.723006 0.000331 -0.001165 -0.000220 df H 11.901433 6.346391 8.340512 0.000589 -0.000779 -0.000567 df H 14.916888 5.655421 6.984601 -0.000946 -0.000144 0.000179 df H 12.209378 6.024474 4.968148 0.001249 0.000413 0.000414 df H 4.765629 14.784276 21.249128 0.000411 0.001443 -0.000356 df H 5.093779 14.535697 17.873613 -0.000054 0.000589 0.000679 df H 4.957258 17.581531 19.336644 -0.000159 -0.000868 -0.000057 df H 14.756439 4.905127 18.613376 -0.000659 -0.000162 0.000103 df H 11.641427 5.155606 19.907682 0.000249 -0.000384 -0.000725 df H 14.065420 7.336791 20.879027 -0.000609 -0.000061 -0.000043 df H 4.397222 24.502262 20.675126 -0.000326 0.001027 0.000149 df H 2.531458 24.147806 17.856213 0.000893 -0.001367 -0.000193 df H 4.993017 26.482306 17.989527 0.000353 -0.002220 -0.000052 df H 3.563283 22.195530 8.142392 0.001227 0.001152 0.000457 df H 4.461503 24.138050 5.500126 -0.000331 -0.000068 -0.000670 df H 3.142669 25.563193 8.287669 0.001003 0.000225 0.000142 df H 13.388909 20.292215 0.914496 0.000308 -0.001686 0.000765 df H 16.432641 19.814024 2.311235 -0.001004 0.001187 -0.000786 df H 14.597220 22.510742 3.203904 -0.000349 -0.000929 -0.000576 df H 16.223670 20.563256 24.708280 -0.001087 -0.000122 0.000997 df H 14.064783 18.728095 22.829396 -0.000084 0.000607 0.001088 df H 12.892646 21.028303 25.031900 0.000768 0.000582 -0.000721 df H 11.214692 28.787483 20.965299 0.000301 0.000555 -0.000171 df H 8.791616 29.377135 18.664849 0.000027 0.000580 0.000066 df H 10.491453 31.973897 20.017293 -0.000498 -0.000267 -0.000830 df H 21.980266 32.970601 18.096345 0.000558 -0.000294 0.000585 df H 24.688575 31.530451 19.522328 -0.000530 0.000555 -0.000337 df H 22.359302 33.047432 21.475873 0.000647 -0.001321 -0.000401 df H 22.706008 33.971759 6.472156 0.000671 0.000140 0.000577 df H 23.034545 30.713250 5.535289 -0.000611 0.000285 0.000519 df H 25.155322 32.059365 7.814453 -0.000399 0.000464 0.000151 df H 9.427800 29.041141 6.973908 -0.000040 0.000892 0.000422 df H 11.188266 31.196557 5.022365 0.000098 -0.001683 0.000354 df H 11.560323 31.242285 8.402616 -0.000389 -0.000390 -0.000379 df H 24.398749 22.287468 1.914993 0.001083 -0.000234 0.000815 df H 21.108896 21.679821 1.327134 -0.000509 0.000043 -0.001866 df H 22.815715 19.880387 3.673089 -0.000068 -0.000541 -0.000889 df H 30.794528 28.851664 5.814605 0.000085 0.001359 0.000744 df H 32.690969 29.085195 8.613391 -0.001559 -0.001740 -0.000421 df H 29.620871 30.515891 8.515153 0.001207 -0.002985 -0.000432 df H 31.640751 30.310803 18.188031 -0.001083 0.000243 -0.000009 df H 32.423730 27.007754 18.276505 -0.001337 0.000773 -0.000111 df H 30.943210 28.469030 20.958003 0.000305 -0.000306 0.000395 df H 20.982991 20.472191 24.194763 0.000436 0.001427 0.000462 df H 21.765990 23.614226 23.224043 0.000877 -0.000806 0.000240 df H 23.663162 22.020485 25.567362 0.000069 -0.001528 -0.000323 df H 33.051630 22.299053 18.845282 0.000235 -0.000968 -0.000216 df H 34.426754 19.500596 20.158192 -0.000197 0.000648 -0.000577 df H 31.295618 20.451483 21.078100 0.000679 -0.000316 -0.000240 df H 28.669373 8.689433 17.734908 -0.000543 -0.001374 0.000862 df H 26.969587 7.555618 20.418461 0.000798 0.001071 -0.000028 df H 29.930447 9.148887 20.855433 -0.001005 -0.000307 -0.000777 df H 27.938291 6.737016 7.996799 0.000882 0.000407 -0.000265 df H 29.899046 8.615768 5.988496 -0.000168 -0.001114 -0.000107 df H 26.519399 9.026595 5.936712 0.000183 -0.000504 0.000580 df H 32.522424 22.070032 7.156582 0.000389 -0.000714 0.000332 df H 33.512734 19.510227 5.149961 -0.001314 0.000837 0.000466 df H 33.344044 19.087770 8.519118 0.000054 0.000723 -0.000718 df H 20.480565 13.328735 1.069334 0.001267 0.001251 0.000361 df H 19.505992 16.297945 2.357788 -0.000833 -0.001403 -0.000693 df H 17.979150 13.461474 3.384082 0.001411 0.000064 0.000016 df H 20.883049 3.260462 5.768911 -0.000947 -0.000185 0.000421 df H 21.647895 2.094515 8.865622 0.000134 0.001219 0.000297 df H 23.652211 4.394752 7.391326 -0.001683 0.000172 0.000439 df H 22.039350 3.241845 20.569304 0.000143 -0.000296 -0.000585 df H 21.562409 2.068665 17.417123 -0.000937 0.001726 -0.000376 df H 19.027487 3.589872 19.051438 0.002264 0.000463 -0.000482 df H 21.378159 14.885206 22.766805 -0.001023 -0.000342 0.000444 df H 19.952558 12.741234 24.980256 -0.000734 0.000460 -0.000432 df H 18.707389 15.862148 24.628318 0.001012 -0.000839 0.001119 df binding energy -20.7971867Ha -565.92049eV -13050.692kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.6188598Ha Electrostatic = -4.4505284Ha Exchange-correlation = 7.3487838Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3825046Ha ===================== Total DFT-D energy = -18978.9795967Ha Total Energy Binding E Time Iter Ef -18978.979597Ha -20.7971867Ha 50.4m 15 Df binding energy extrapolated to T=0K -20.7971867 Ha -565.92049 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 54 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.942035 11.311536 9.412455 2 S 7.692436 12.238226 11.289425 3 Au 8.405509 9.781104 4.583242 4 S 6.877734 9.818836 2.689601 5 Au 9.532182 12.896437 7.006097 6 Au 11.561961 14.096254 8.649171 7 Au 7.219067 13.380379 5.381501 8 Au 7.767108 8.204682 6.975503 9 Au 5.668517 9.284440 8.589381 10 Au 8.476987 5.957135 5.335534 11 Au 12.341160 11.907234 7.055770 12 Au 14.502335 10.734436 8.214650 13 Au 11.667286 14.245059 5.868065 14 Au 14.350377 10.690220 5.445971 15 Au 7.197694 11.058864 7.002020 16 S 4.787721 8.313044 10.592967 17 S 15.440927 10.088562 3.405535 18 Au 12.683224 9.005206 7.047700 19 Au 11.588960 10.319341 9.436950 20 S 13.030995 10.804341 11.334906 21 Au 10.603622 11.558397 4.637331 22 S 11.473008 12.794415 2.703196 23 Au 12.723726 6.627531 8.648265 24 S 11.183474 16.512797 5.154062 25 S 11.123195 15.299915 10.661461 26 Au 10.469949 7.098553 7.010365 27 S 14.007947 6.373138 10.646777 28 Au 12.863445 6.494365 5.867853 29 S 15.066401 5.756184 5.147291 30 S 16.645629 9.825514 8.906501 31 Au 8.389787 5.761113 8.120032 32 S 6.551322 4.358229 8.805432 33 S 7.344742 5.309188 3.330049 34 S 7.272582 14.652852 3.361681 35 Au 9.403540 8.502531 9.397023 36 S 9.182487 6.934084 11.243325 37 Au 11.024042 8.751449 4.638209 38 S 11.758856 7.376555 2.761863 39 Au 7.078755 13.514296 8.146941 40 Au 5.497638 9.281864 5.816838 41 S 3.755096 7.770741 5.052108 42 S 6.821391 15.805964 8.873472 43 Au 5.645850 6.310779 9.725464 44 Au 5.525032 6.531217 4.155171 45 Au 8.956241 15.586218 9.807902 46 Au 9.229378 15.613609 4.228860 47 Au 15.359693 8.077865 9.784981 48 Au 15.253562 7.900137 4.227193 49 Au 11.120562 5.354229 3.824264 50 S 10.431656 3.288818 4.766742 51 Au 11.082232 3.484660 7.004998 52 Au 10.417615 5.218831 10.161173 53 S 11.747697 3.478696 9.243324 54 Au 13.500605 13.303506 3.821608 55 S 15.612637 13.725137 4.813297 56 Au 15.094372 14.129133 7.063856 57 Au 13.945839 12.717761 10.281509 58 S 14.767318 14.716300 9.316986 59 Au 5.406932 11.340671 3.756083 60 S 3.972076 12.965541 4.706756 61 Au 3.807436 12.308062 6.947725 62 Au 5.610200 12.036421 10.171123 63 S 3.475435 11.736689 9.192982 64 Au 10.000140 10.053877 7.024424 65 C 2.836500 8.516697 3.646743 66 C 6.947946 3.527395 3.550710 67 C 2.965996 8.268969 10.346636 68 C 7.045989 3.292686 10.216267 69 C 2.333540 13.018191 9.845211 70 C 2.290929 12.713104 4.004362 71 C 7.682200 10.861276 1.395442 72 C 7.626555 10.885755 12.541806 73 C 5.623669 15.875426 10.264306 74 C 11.997539 16.904077 10.451668 75 C 12.283246 16.965139 3.754606 76 C 5.938807 15.902840 3.570587 77 C 11.957844 11.501984 1.470927 78 C 16.279157 15.304653 4.171686 79 C 16.443107 15.052077 9.995421 80 C 11.923992 11.535098 12.617759 81 C 17.283131 10.786570 10.333157 82 C 14.926034 4.793020 10.433036 83 C 14.903211 4.552791 3.768510 84 C 17.195578 10.592525 3.640817 85 C 10.461515 7.559817 1.462701 86 C 11.487268 1.978706 4.027085 87 C 11.149408 1.882108 9.930601 88 C 10.373661 7.555562 12.507445 89 H 2.423582 7.719163 3.016450 90 H 3.477278 9.180726 3.057390 91 H 2.011964 9.090325 4.086839 92 H 6.297967 3.358365 4.413609 93 H 7.893677 2.992720 3.696092 94 H 6.460925 3.188014 2.629030 95 H 2.521862 7.823502 11.244554 96 H 2.695512 7.691960 9.458309 97 H 2.623268 9.303745 10.232511 98 H 7.808771 2.595681 9.849774 99 H 6.160378 2.728229 10.534692 100 H 7.443100 3.882462 11.048705 101 H 2.326910 12.966039 10.940806 102 H 1.339590 12.778469 9.449101 103 H 2.642191 14.013833 9.519648 104 H 1.885608 11.745369 4.308768 105 H 2.360926 12.773306 2.910542 106 H 1.663029 13.527459 4.385645 107 H 7.085106 10.738178 0.483931 108 H 8.695779 10.485130 1.223053 109 H 7.724516 11.912172 1.695433 110 H 8.585197 10.881607 13.075059 111 H 7.442762 9.910481 12.080796 112 H 6.822494 11.127699 13.246311 113 H 5.934559 15.233680 11.094358 114 H 4.652323 15.545710 9.877013 115 H 5.551838 16.919857 10.592695 116 H 11.631456 17.447291 9.576174 117 H 13.064631 16.685196 10.330771 118 H 11.832033 17.487948 11.364543 119 H 12.015502 17.977081 3.424918 120 H 12.189356 16.252752 2.929149 121 H 13.311623 16.965085 4.135231 122 H 4.988977 15.367910 3.690433 123 H 5.920576 16.508507 2.657721 124 H 6.117459 16.532705 4.446473 125 H 12.911262 11.794020 1.013371 126 H 11.170346 11.472467 0.702289 127 H 12.073556 10.520247 1.943715 128 H 16.295762 15.267643 3.076957 129 H 17.299316 15.391222 4.558010 130 H 15.674690 16.148314 4.506025 131 H 16.743564 16.039786 9.624692 132 H 17.157899 14.291888 9.671510 133 H 16.374442 15.065162 11.090497 134 H 11.103721 10.833417 12.803317 135 H 11.518066 12.496110 12.289634 136 H 12.522006 11.652739 13.529665 137 H 17.490169 11.800151 9.972494 138 H 18.217854 10.319271 10.667256 139 H 16.560928 10.822459 11.154050 140 H 15.171179 4.598250 9.384909 141 H 14.271691 3.998261 10.804984 142 H 15.838511 4.841382 11.036220 143 H 14.784307 3.565075 4.231724 144 H 15.821894 4.559268 3.168976 145 H 14.033461 4.776668 3.141573 146 H 17.210126 11.678958 3.787100 147 H 17.734175 10.324368 2.725242 148 H 17.644908 10.100813 4.508123 149 H 10.837848 7.053263 0.565867 150 H 10.322126 8.624501 1.247688 151 H 9.514157 7.123505 1.790779 152 H 11.050834 1.725362 3.052776 153 H 11.455573 1.108370 4.691485 154 H 12.516211 2.325603 3.911321 155 H 11.662722 1.715511 10.884807 156 H 11.410335 1.094690 9.216745 157 H 10.068913 1.899678 10.081587 158 H 11.312835 7.876912 12.047674 159 H 10.558439 6.742371 13.218982 160 H 9.899524 8.393887 13.032744 ---------------------------------------------------------------------- Energy is -20.797186698 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.889 4.544 Dihedral: 7 39 9 40 -6.977 -5.496 Dihedral: 40 9 31 10 6.716 5.258 Dihedral: 10 31 23 28 -6.865 -5.341 Dihedral: 28 23 12 14 6.259 4.829 Dihedral: 14 12 6 13 -6.632 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 54 -18978.9795967 -0.0008949 0.002985 0.029181 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.596961Ha -20.4145514Ha 1.44E-02 50.5m 1 Ef -18978.590608Ha -20.4081983Ha 1.12E-02 50.5m 2 Ef -18978.598120Ha -20.4157104Ha 2.42E-03 50.6m 3 Ef -18978.597495Ha -20.4150852Ha 1.19E-03 50.6m 4 Ef -18978.597394Ha -20.4149841Ha 7.98E-04 50.7m 5 Ef -18978.597358Ha -20.4149478Ha 5.11E-04 50.7m 6 Ef -18978.597363Ha -20.4149528Ha 8.87E-05 50.8m 7 Ef -18978.597382Ha -20.4149720Ha 3.78E-05 50.8m 8 Ef -18978.597386Ha -20.4149760Ha 1.83E-05 50.9m 9 Ef -18978.597388Ha -20.4149776Ha 1.05E-05 50.9m 10 Ef -18978.597389Ha -20.4149788Ha 5.75E-06 51.0m 11 Ef -18978.597390Ha -20.4149799Ha 2.33E-06 51.0m 12 Ef -18978.597390Ha -20.4149804Ha 9.87E-07 51.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16950Ha -4.612eV Energy of Lowest Unoccupied Molecular Orbital: -0.11093Ha -3.019eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.891490 21.371501 17.784525 0.000223 0.002367 0.001238 df S 14.535969 23.126622 21.328184 0.000934 0.001895 -0.000642 df Au 15.885199 18.491476 8.661819 0.000235 -0.002273 -0.001264 df S 12.993009 18.552699 5.082118 0.000215 -0.001683 -0.000332 df Au 18.016634 24.360901 13.242864 -0.000144 0.001585 -0.000517 df Au 21.854954 26.637792 16.344555 0.004107 0.007774 0.001432 df Au 13.638678 25.287050 10.174514 -0.006392 0.006414 -0.000246 df Au 14.676036 15.504900 13.185896 -0.001132 -0.000267 0.000834 df Au 10.710930 17.549632 16.230597 -0.007873 -0.001239 -0.000520 df Au 16.024895 11.249582 10.089873 -0.001764 -0.008077 -0.001433 df Au 23.317033 22.496127 13.329581 0.000890 0.000553 0.000828 df Au 27.399301 20.296802 15.522710 -0.008474 -0.001040 -0.000152 df Au 22.046884 26.917781 11.089118 -0.002483 -0.008297 0.000031 df Au 27.115984 20.208087 10.290149 0.008316 0.001937 0.000348 df Au 13.607614 20.900375 13.231019 -0.000404 0.000362 0.000700 df S 9.049258 15.711912 20.013508 0.000314 0.000533 -0.000711 df S 29.175692 19.065836 6.434997 -0.000331 0.000029 0.000439 df Au 23.965279 17.013413 13.315338 0.000031 0.000568 -0.000136 df Au 21.893757 19.512504 17.831303 0.001402 0.000026 0.000775 df S 24.627169 20.415181 21.418911 0.000044 -0.001474 -0.000317 df Au 20.048578 21.839258 8.758311 -0.001019 0.000522 -0.000593 df S 21.687915 24.180984 5.120542 0.000268 0.002571 0.001548 df Au 24.043548 12.518758 16.345043 0.005207 -0.007558 0.000823 df S 21.139808 31.204253 9.737397 0.000009 -0.000098 -0.000242 df S 21.023005 28.911268 20.143872 0.000485 -0.000661 -0.000901 df Au 19.784622 13.410755 13.251879 -0.000109 0.000185 0.000418 df S 26.468266 12.043455 20.121197 -0.001404 0.000759 -0.001216 df Au 24.303836 12.265851 11.093176 -0.006262 0.006307 -0.000776 df S 28.464807 10.870630 9.729274 0.000157 0.000218 0.000137 df S 31.452252 18.580846 16.829333 0.000490 0.000332 0.000627 df Au 15.859446 10.880731 15.341616 0.003057 0.007977 0.000035 df S 12.380102 8.229081 16.640602 0.000442 0.000617 0.000154 df S 13.885201 10.037770 6.297333 0.000178 0.000168 0.000741 df S 13.743009 27.685323 6.355056 0.000400 -0.000348 0.000476 df Au 17.786961 16.063593 17.757091 -0.000679 -0.001617 0.001268 df S 17.351248 13.102280 21.241169 -0.001858 -0.000441 -0.001196 df Au 20.814300 16.529238 8.764154 0.000101 -0.000438 -0.000413 df S 22.219837 13.937252 5.219775 0.001937 0.000578 0.000416 df Au 13.378975 25.537125 15.400414 0.004604 -0.006678 -0.000084 df Au 10.393204 17.551253 10.988122 0.007823 0.001303 -0.000581 df S 7.093767 14.698592 9.549926 0.000308 -0.000034 0.000247 df S 12.883222 29.867219 16.771980 0.000480 -0.000169 -0.000020 df Au 10.667296 11.921458 18.377604 0.000170 0.000648 -0.000388 df Au 10.439608 12.348711 7.856390 0.000509 -0.000562 0.000435 df Au 16.922881 29.455807 18.533117 0.000234 -0.000337 -0.000505 df Au 17.442690 29.505064 7.989699 -0.000800 -0.000543 0.000547 df Au 29.023351 15.268875 18.495514 -0.000892 -0.000550 0.000191 df Au 28.824761 14.924680 7.990323 -0.000080 0.001353 0.000622 df Au 21.016796 10.115370 7.225165 0.000357 0.000023 0.000349 df S 19.718645 6.214572 9.012847 0.000110 -0.001256 0.002078 df Au 20.942230 6.584654 13.236538 0.000517 -0.001058 0.000833 df Au 19.677422 9.863380 19.201237 -0.001526 -0.000157 -0.000719 df S 22.192902 6.571185 17.459690 0.000240 -0.001580 -0.002849 df Au 25.505765 25.135194 7.222466 -0.002608 0.001064 -0.000384 df S 29.501049 25.942043 9.105949 0.002806 0.002374 0.002980 df Au 28.525064 26.701677 13.349443 0.000269 -0.000319 -0.000923 df Au 26.358473 24.031532 19.429506 0.000177 -0.000256 -0.000025 df S 27.912448 27.802821 17.598878 0.000495 0.000911 -0.001682 df Au 10.214415 21.431029 7.096697 -0.000737 0.000122 0.000352 df S 7.502694 24.493200 8.898906 -0.000555 0.000130 0.002940 df Au 7.192417 23.260424 13.127798 -0.000767 0.000180 0.000079 df Au 10.604515 22.746969 19.217491 0.000036 0.000987 -0.000889 df S 6.569194 22.187901 17.365942 -0.001002 0.000990 -0.002515 df Au 18.899237 18.990081 13.273722 0.000785 -0.000090 0.000396 df C 5.364856 16.099507 6.888526 0.000796 -0.000593 0.000253 df C 13.127233 6.672019 6.710376 0.000304 0.000852 0.000714 df C 5.608598 15.622823 19.551008 0.000886 0.000295 -0.000715 df C 13.322708 6.225061 19.307547 0.000119 0.000632 -0.000452 df C 4.422492 24.609943 18.607104 -0.000697 0.000213 0.000461 df C 4.333936 24.010059 7.567672 -0.000502 0.000134 -0.000290 df C 14.516678 20.525885 2.655200 -0.000316 0.000842 0.000133 df C 14.405980 20.570264 23.684485 0.000097 -0.000540 -0.000474 df C 10.625155 29.994158 19.400768 0.000606 -0.000410 -0.000706 df C 22.668097 31.942712 19.749609 -0.000048 -0.000800 -0.000810 df C 23.215872 32.052636 7.092183 -0.000208 -0.000274 0.000358 df C 11.227609 30.050665 6.747144 0.000147 -0.000724 0.000950 df C 22.604980 21.735770 2.795320 -0.000678 -0.000150 -0.000111 df C 30.747265 28.926085 7.880742 0.000294 -0.000348 -0.000366 df C 31.072876 28.429232 18.887738 0.000581 0.000596 0.000343 df C 22.532938 21.798876 23.827403 0.000096 0.001173 0.000376 df C 32.653121 20.387854 19.528839 -0.000885 -0.000715 -0.000867 df C 28.212637 9.064666 19.716332 -0.000287 0.000729 -0.000795 df C 28.156431 8.605703 7.118450 0.000167 0.000794 0.000391 df C 32.491865 20.010509 6.878904 -0.000473 0.000174 0.000815 df C 19.765726 14.287860 2.777973 -0.000554 -0.000690 -0.000144 df C 21.717775 3.748488 7.615800 0.000316 -0.000123 -0.000844 df C 21.056913 3.563164 18.763538 0.000176 -0.000079 0.000865 df C 19.605241 14.273656 23.620114 0.000328 0.000345 -0.000422 df H 4.581561 14.588117 5.702992 -0.000849 0.000525 -0.000428 df H 6.572815 17.350356 5.763388 -0.000482 0.000326 0.000126 df H 3.806473 17.187638 7.717432 0.000090 -0.001029 0.000093 df H 11.900405 6.348644 8.344828 -0.000137 -0.001073 0.000014 df H 14.916197 5.657517 6.976493 -0.000154 -0.000359 0.000256 df H 12.195769 6.034776 4.970029 0.000675 0.000118 -0.000208 df H 4.773131 14.767414 21.246102 0.000073 0.000836 0.000171 df H 5.092347 14.532434 17.870618 -0.000479 -0.000128 0.000194 df H 4.952729 17.579460 19.345702 -0.000433 0.000068 -0.000068 df H 14.761623 4.904767 18.611289 -0.000232 -0.000327 -0.000178 df H 11.647907 5.163605 19.918875 -0.000175 -0.000316 -0.000569 df H 14.079414 7.339310 20.879352 -0.000551 -0.000027 0.000400 df H 4.402688 24.502074 20.677240 -0.000471 0.000916 0.000254 df H 2.547438 24.156705 17.851527 0.001227 -0.001804 -0.000273 df H 5.010811 26.490554 17.996850 0.000413 -0.002517 -0.000122 df H 3.571301 22.177476 8.134678 0.001320 0.001108 0.000434 df H 4.464300 24.135580 5.501240 -0.000476 0.000109 -0.000616 df H 3.146698 25.546465 8.292560 0.001320 0.000439 0.000091 df H 13.389974 20.309890 0.926701 -0.000056 -0.001845 0.000158 df H 16.430588 19.809247 2.323757 -0.000611 0.000933 -0.000839 df H 14.604702 22.509575 3.233085 -0.000422 -0.000560 -0.000348 df H 16.221046 20.552856 24.689208 -0.000603 -0.000276 0.001070 df H 14.059833 18.726789 22.810491 0.000203 0.000125 0.000858 df H 12.889620 21.027115 25.022405 0.000328 0.000857 -0.000239 df H 11.206045 28.776697 20.969376 0.000164 0.000525 0.000186 df H 8.788408 29.375564 18.665664 -0.000133 0.000355 -0.000150 df H 10.494093 31.966608 20.030321 -0.000367 0.000086 -0.000544 df H 21.979793 32.974588 18.094035 0.000193 0.000426 0.000204 df H 24.689359 31.535407 19.532153 0.000223 0.000345 -0.000297 df H 22.343012 33.049750 21.472755 0.000350 -0.000864 0.000023 df H 22.703975 33.962933 6.464013 0.000387 0.000379 0.000410 df H 23.043817 30.706544 5.530211 -0.000531 0.000304 0.000086 df H 25.160130 32.057972 7.811986 -0.000074 0.000369 0.000304 df H 9.426535 29.043053 6.964430 -0.000810 0.000416 0.000562 df H 11.203921 31.203388 5.024285 0.000235 -0.001068 -0.000211 df H 11.560543 31.241835 8.405655 -0.000318 0.000299 0.000099 df H 24.400057 22.301290 1.923376 0.001324 0.000317 0.000706 df H 21.110415 21.668065 1.346786 -0.001013 -0.000198 -0.002286 df H 22.830977 19.879887 3.689292 -0.000389 -0.001200 -0.000764 df H 30.788794 28.853132 5.810976 0.000255 0.001574 0.000251 df H 32.672376 29.087492 8.619830 -0.001480 -0.002396 -0.000127 df H 29.599364 30.518518 8.506864 0.001069 -0.003018 -0.000413 df H 31.642386 30.293149 18.181738 -0.001459 0.000277 -0.000079 df H 32.419546 26.988180 18.280602 -0.001682 0.000861 -0.000089 df H 30.940782 28.462645 20.956973 0.000376 -0.000209 0.000450 df H 20.988489 20.466376 24.183525 0.000396 0.001096 0.000430 df H 21.758378 23.608454 23.195250 0.000892 -0.000606 -0.000071 df H 23.656332 22.036386 25.555551 0.000336 -0.001566 0.000249 df H 33.052045 22.303774 18.849415 0.000191 -0.000595 -0.000459 df H 34.416885 19.495712 20.161086 0.000252 0.000173 -0.000427 df H 31.289579 20.461487 21.083872 0.000412 -0.000165 0.000454 df H 28.687301 8.697976 17.734662 -0.000128 -0.001655 -0.000134 df H 26.974892 7.557487 20.413592 0.000207 0.000545 0.000377 df H 29.935260 9.153920 20.863661 -0.000237 -0.000417 -0.000395 df H 27.927683 6.737460 7.992426 0.000880 0.000055 0.000131 df H 29.896531 8.616818 5.989431 0.000129 -0.001044 -0.000369 df H 26.517117 9.031112 5.925040 -0.000229 -0.000456 -0.000025 df H 32.523496 22.068009 7.146024 0.000229 0.000376 0.000371 df H 33.514245 19.492654 5.150618 -0.000590 0.000405 -0.000317 df H 33.344167 19.083351 8.521972 0.000769 0.000036 0.000035 df H 20.458526 13.321864 1.077777 0.001374 0.000938 -0.000269 df H 19.509802 16.301419 2.366535 -0.000820 -0.000875 -0.000778 df H 17.974749 13.473493 3.409993 0.001469 -0.000070 0.000236 df H 20.898960 3.279386 5.769570 -0.000996 -0.000116 0.000539 df H 21.645899 2.097704 8.862598 -0.000222 0.001289 0.000278 df H 23.662570 4.403424 7.404697 -0.001903 0.000241 0.000255 df H 22.019779 3.254643 20.572611 0.000261 -0.000355 -0.000404 df H 21.566777 2.074288 17.421965 -0.000527 0.002026 -0.000428 df H 19.014069 3.593915 19.042100 0.002232 0.000591 -0.000217 df H 21.379357 14.881113 22.747660 -0.000893 0.000111 0.000285 df H 19.954647 12.743139 24.973961 -0.000721 0.000170 0.000015 df H 18.718305 15.866990 24.609648 0.001069 -0.000414 0.001288 df binding energy -20.7976929Ha -565.93426eV -13051.010kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.7101446Ha Electrostatic = -4.3621819Ha Exchange-correlation = 7.3514238Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3827125Ha ===================== Total DFT-D energy = -18978.9801030Ha Total Energy Binding E Time Iter Ef -18978.980103Ha -20.7976929Ha 51.3m 14 Df binding energy extrapolated to T=0K -20.7976929 Ha -565.93426 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 55 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.938591 11.309311 9.411166 2 S 7.692104 12.238081 11.286389 3 Au 8.406085 9.785268 4.583637 4 S 6.875604 9.817665 2.689341 5 Au 9.533992 12.891233 7.007822 6 Au 11.565144 14.096113 8.649166 7 Au 7.217278 13.381331 5.384121 8 Au 7.766224 8.204840 6.977676 9 Au 5.667980 9.286865 8.588862 10 Au 8.480009 5.953022 5.339331 11 Au 12.338842 11.904438 7.053711 12 Au 14.499086 10.740605 8.214265 13 Au 11.666709 14.244276 5.868109 14 Au 14.349161 10.693659 5.445312 15 Au 7.200839 11.060002 7.001554 16 S 4.788661 8.314386 10.590693 17 S 15.439112 10.089206 3.405254 18 Au 12.681879 9.003111 7.046173 19 Au 11.585677 10.325572 9.435919 20 S 13.032137 10.803249 11.334400 21 Au 10.609251 11.556838 4.634699 22 S 11.476751 12.796026 2.709674 23 Au 12.723298 6.624642 8.649424 24 S 11.186705 16.512580 5.152808 25 S 11.124895 15.299184 10.659678 26 Au 10.469571 7.096666 7.012592 27 S 14.006403 6.373122 10.647679 28 Au 12.861036 6.490809 5.870256 29 S 15.062927 5.752490 5.148510 30 S 16.643815 9.832560 8.905700 31 Au 8.392457 5.757835 8.118434 32 S 6.551268 4.354642 8.805828 33 S 7.347732 5.311759 3.332405 34 S 7.272487 14.650442 3.362951 35 Au 9.412454 8.500487 9.396648 36 S 9.181885 6.933428 11.240342 37 Au 11.014453 8.746896 4.637791 38 S 11.758232 7.375276 2.762186 39 Au 7.079849 13.513664 8.149548 40 Au 5.499847 9.287723 5.814664 41 S 3.753860 7.778160 5.053603 42 S 6.817507 15.805052 8.875349 43 Au 5.644890 6.308564 9.725009 44 Au 5.524403 6.534656 4.157422 45 Au 8.955203 15.587342 9.807303 46 Au 9.230274 15.613407 4.227967 47 Au 15.358496 8.079941 9.787404 48 Au 15.253406 7.897800 4.228297 49 Au 11.121609 5.352823 3.823393 50 S 10.434658 3.288610 4.769393 51 Au 11.082151 3.484449 7.004474 52 Au 10.412843 5.219476 10.160857 53 S 11.743978 3.477321 9.239270 54 Au 13.497070 13.300972 3.821964 55 S 15.611283 13.727938 4.818661 56 Au 15.094814 14.129919 7.064221 57 Au 13.948303 12.716939 10.281652 58 S 14.770631 14.712619 9.312925 59 Au 5.405235 11.340812 3.755410 60 S 3.970255 12.961243 4.709098 61 Au 3.806063 12.308886 6.946932 62 Au 5.611668 12.037178 10.169458 63 S 3.476268 11.741332 9.189661 64 Au 10.001046 10.049118 7.024151 65 C 2.838959 8.519492 3.645251 66 C 6.946632 3.530681 3.550978 67 C 2.967943 8.267242 10.345948 68 C 7.050073 3.294160 10.217114 69 C 2.340282 13.023021 9.846456 70 C 2.293420 12.705576 4.004640 71 C 7.681895 10.861831 1.405072 72 C 7.623316 10.885315 12.533290 73 C 5.622590 15.872225 10.266444 74 C 11.995440 16.903355 10.451043 75 C 12.285311 16.961525 3.753022 76 C 5.941395 15.902127 3.570435 77 C 11.962040 11.502074 1.479220 78 C 16.270752 15.307025 4.170309 79 C 16.443058 15.044102 9.994961 80 C 11.923917 11.535468 12.608919 81 C 17.279287 10.788788 10.334217 82 C 14.929485 4.796814 10.433434 83 C 14.899742 4.553942 3.766922 84 C 17.193954 10.589106 3.640159 85 C 10.459572 7.560810 1.470040 86 C 11.492551 1.983615 4.030108 87 C 11.142838 1.885545 9.929237 88 C 10.374647 7.553293 12.499226 89 H 2.424458 7.719699 3.017894 90 H 3.478184 9.181413 3.049854 91 H 2.014299 9.095307 4.083889 92 H 6.297423 3.359558 4.415893 93 H 7.893312 2.993829 3.691801 94 H 6.453723 3.193466 2.630026 95 H 2.525832 7.814579 11.242953 96 H 2.694754 7.690233 9.456724 97 H 2.620871 9.302650 10.237305 98 H 7.811514 2.595491 9.848670 99 H 6.163807 2.732462 10.540615 100 H 7.450505 3.883796 11.048877 101 H 2.329802 12.965939 10.941924 102 H 1.348046 12.783178 9.446621 103 H 2.651607 14.018198 9.523523 104 H 1.889851 11.735815 4.304686 105 H 2.362406 12.771999 2.911131 106 H 1.665161 13.518607 4.388234 107 H 7.085669 10.747531 0.490389 108 H 8.694693 10.482602 1.229679 109 H 7.728476 11.911554 1.710875 110 H 8.583808 10.876103 13.064966 111 H 7.440143 9.909790 12.070792 112 H 6.820893 11.127070 13.241286 113 H 5.929984 15.227972 11.096516 114 H 4.650625 15.544879 9.877444 115 H 5.553235 16.916000 10.599589 116 H 11.631206 17.449401 9.574951 117 H 13.065046 16.687819 10.335970 118 H 11.823413 17.489174 11.362893 119 H 12.014426 17.972410 3.420608 120 H 12.194263 16.249203 2.926462 121 H 13.314167 16.964348 4.133925 122 H 4.988307 15.368922 3.685418 123 H 5.928860 16.512122 2.658737 124 H 6.117576 16.532467 4.448081 125 H 12.911954 11.801334 1.017807 126 H 11.171150 11.466246 0.712689 127 H 12.081632 10.519983 1.952289 128 H 16.292728 15.268420 3.075036 129 H 17.289477 15.392438 4.561417 130 H 15.663309 16.149704 4.501639 131 H 16.744429 16.030444 9.621361 132 H 17.155685 14.281530 9.673678 133 H 16.373157 15.061783 11.089953 134 H 11.106630 10.830340 12.797370 135 H 11.514038 12.493056 12.274398 136 H 12.518392 11.661153 13.523415 137 H 17.490389 11.802649 9.974681 138 H 18.212631 10.316686 10.668787 139 H 16.557732 10.827753 11.157105 140 H 15.180666 4.602771 9.384779 141 H 14.274498 3.999250 10.802407 142 H 15.841057 4.844046 11.040574 143 H 14.778693 3.565310 4.229410 144 H 15.820563 4.559823 3.169470 145 H 14.032254 4.779059 3.135396 146 H 17.210693 11.677887 3.781513 147 H 17.734975 10.315068 2.725590 148 H 17.644973 10.098474 4.509633 149 H 10.826186 7.049627 0.570335 150 H 10.324143 8.626339 1.252316 151 H 9.511828 7.129866 1.804491 152 H 11.059254 1.735376 3.053125 153 H 11.454517 1.110057 4.689885 154 H 12.521693 2.330191 3.918397 155 H 11.652365 1.722283 10.886557 156 H 11.412647 1.097666 9.219307 157 H 10.061812 1.901818 10.076646 158 H 11.313469 7.874746 12.037543 159 H 10.559544 6.743379 13.215651 160 H 9.905301 8.396450 13.022865 ---------------------------------------------------------------------- Energy is -20.797692944 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.846 4.544 Dihedral: 7 39 9 40 -6.877 -5.496 Dihedral: 40 9 31 10 6.629 5.258 Dihedral: 10 31 23 28 -6.861 -5.341 Dihedral: 28 23 12 14 6.169 4.829 Dihedral: 14 12 6 13 -6.571 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 55 -18978.9801030 -0.0005062 0.003018 0.026866 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.597374Ha -20.4149637Ha 1.44E-02 51.4m 1 Ef -18978.590848Ha -20.4084376Ha 1.12E-02 51.4m 2 Ef -18978.598401Ha -20.4159909Ha 2.41E-03 51.5m 3 Ef -18978.597786Ha -20.4153755Ha 1.20E-03 51.5m 4 Ef -18978.597685Ha -20.4152753Ha 8.21E-04 51.6m 5 Ef -18978.597647Ha -20.4152366Ha 5.37E-04 51.6m 6 Ef -18978.597647Ha -20.4152368Ha 8.88E-05 51.7m 7 Ef -18978.597666Ha -20.4152555Ha 3.78E-05 51.7m 8 Ef -18978.597670Ha -20.4152596Ha 1.84E-05 51.7m 9 Ef -18978.597671Ha -20.4152612Ha 1.06E-05 51.8m 10 Ef -18978.597672Ha -20.4152623Ha 5.74E-06 51.8m 11 Ef -18978.597673Ha -20.4152634Ha 2.33E-06 51.9m 12 Ef -18978.597674Ha -20.4152639Ha 9.94E-07 51.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16954Ha -4.613eV Energy of Lowest Unoccupied Molecular Orbital: -0.11106Ha -3.022eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.891144 21.375755 17.780462 0.000200 0.002591 0.000934 df S 14.532482 23.128629 21.325867 0.000561 0.001268 -0.000131 df Au 15.884050 18.490065 8.663977 0.000423 -0.002304 -0.000981 df S 12.985183 18.550355 5.080880 0.000247 -0.001101 -0.001287 df Au 18.019575 24.349541 13.246430 -0.000116 0.001022 -0.000306 df Au 21.856644 26.639599 16.345674 0.004199 0.007882 0.001517 df Au 13.637388 25.288446 10.174636 -0.006566 0.006371 -0.000363 df Au 14.677181 15.507309 13.188116 -0.000813 0.000087 0.000740 df Au 10.707942 17.552395 16.234974 -0.008147 -0.001247 -0.000014 df Au 16.024436 11.241957 10.094590 -0.001610 -0.008257 -0.001087 df Au 23.314537 22.492562 13.327123 0.000925 0.000293 0.000803 df Au 27.397408 20.304254 15.522394 -0.008431 -0.000614 0.000220 df Au 22.043956 26.918484 11.090003 -0.002388 -0.008201 -0.000141 df Au 27.116307 20.210816 10.286585 0.008410 0.002172 0.000164 df Au 13.612016 20.901765 13.229212 -0.000244 0.000284 0.000466 df S 9.050820 15.711132 20.015454 0.000229 0.000862 -0.000583 df S 29.172980 19.064500 6.430067 -0.000318 0.000796 0.000133 df Au 23.961878 17.010619 13.313607 -0.000500 0.000283 -0.000275 df Au 21.891984 19.512325 17.829149 0.000990 0.000019 0.000519 df S 24.633675 20.414077 21.419811 -0.000233 -0.001113 0.000722 df Au 20.050946 21.843652 8.758023 -0.000665 0.001061 -0.000808 df S 21.693976 24.181082 5.127601 0.001201 0.002327 0.001763 df Au 24.044894 12.514093 16.347988 0.005120 -0.007715 0.000679 df S 21.143608 31.205369 9.736222 0.000226 0.000146 -0.000046 df S 21.023052 28.911044 20.146698 0.000948 -0.000529 -0.000568 df Au 19.783708 13.408408 13.253644 -0.000309 0.000208 0.000433 df S 26.468151 12.044486 20.128687 -0.001556 0.000455 -0.000828 df Au 24.301803 12.263110 11.097713 -0.006335 0.006430 -0.000624 df S 28.460421 10.864947 9.731108 0.000165 -0.000045 0.000332 df S 31.451457 18.588169 16.827110 0.000992 0.000748 0.000060 df Au 15.862460 10.876211 15.337865 0.003698 0.008127 -0.000235 df S 12.377662 8.222294 16.640780 0.000157 -0.000022 0.000133 df S 13.887344 10.043013 6.295763 0.000808 0.000051 0.000346 df S 13.744155 27.682891 6.352116 0.000028 -0.000460 0.000255 df Au 17.791054 16.063007 17.753960 -0.000455 -0.001637 0.001067 df S 17.349768 13.099682 21.238368 -0.001139 -0.000573 -0.000782 df Au 20.807974 16.525856 8.763769 -0.000152 -0.000508 -0.000355 df S 22.220313 13.933206 5.219634 0.001233 0.000407 -0.000263 df Au 13.382791 25.538668 15.403320 0.004565 -0.006693 0.000188 df Au 10.397794 17.558922 10.986351 0.008066 0.001633 -0.000813 df S 7.090120 14.708190 9.552276 -0.000255 0.000007 0.000373 df S 12.877318 29.867803 16.774658 -0.000045 -0.000145 -0.000093 df Au 10.663992 11.915336 18.380280 0.000004 0.000527 -0.000293 df Au 10.435348 12.353423 7.857415 0.000160 -0.000523 0.000411 df Au 16.920233 29.460092 18.535815 0.000198 -0.000143 -0.000476 df Au 17.445343 29.507543 7.984610 -0.000757 -0.000365 0.000443 df Au 29.024117 15.272756 18.502945 -0.000844 -0.000769 0.000535 df Au 28.826818 14.917853 7.988601 0.000135 0.000864 0.000631 df Au 21.017424 10.114416 7.224912 0.000350 0.000057 0.000199 df S 19.720979 6.216379 9.015745 0.000261 -0.001316 0.002257 df Au 20.942108 6.584400 13.235028 0.000504 -0.001275 0.000553 df Au 19.670378 9.865594 19.200285 -0.002065 0.000386 -0.000346 df S 22.189004 6.573100 17.457004 0.000476 -0.001920 -0.003062 df Au 25.501675 25.128095 7.224208 -0.003440 0.000681 -0.001056 df S 29.493993 25.940908 9.109727 0.002602 0.001773 0.003655 df Au 28.526441 26.704009 13.350743 0.000309 -0.000054 -0.000526 df Au 26.361488 24.030102 19.429099 0.000273 -0.000172 0.000022 df S 27.915379 27.796627 17.593669 0.000997 0.000732 -0.002348 df Au 10.213559 21.431023 7.095591 -0.000710 0.000182 0.000285 df S 7.501951 24.488034 8.899411 -0.000911 -0.000037 0.002879 df Au 7.189611 23.261511 13.126773 -0.000954 0.000265 -0.000030 df Au 10.607888 22.746910 19.215877 0.000451 0.000983 -0.000577 df S 6.572672 22.191402 17.364389 -0.001221 0.001062 -0.002644 df Au 18.899709 18.983840 13.272504 0.000752 -0.000286 0.000499 df C 5.368094 16.104667 6.885383 0.001069 -0.000942 0.000707 df C 13.123861 6.677697 6.709387 0.000593 0.001255 0.000562 df C 5.611596 15.618703 19.551324 0.001783 0.000683 -0.000532 df C 13.329609 6.227060 19.309504 0.000121 0.000822 -0.000912 df C 4.436538 24.618371 18.608137 0.000140 0.000011 0.000634 df C 4.339355 23.995791 7.569070 0.000671 -0.000095 -0.000249 df C 14.514609 20.526732 2.671972 -0.000666 -0.000661 0.001713 df C 14.397823 20.570734 23.669828 -0.000531 0.001195 -0.001297 df C 10.623122 29.988842 19.405034 0.000826 -0.000427 -0.001220 df C 22.663481 31.941887 19.749874 -0.000282 -0.001884 -0.000731 df C 23.219233 32.046365 7.089447 -0.000370 -0.000516 0.000902 df C 11.233028 30.050458 6.745157 0.000686 -0.001488 0.000693 df C 22.615691 21.737220 2.810306 -0.000198 0.000241 0.000554 df C 30.730677 28.930467 7.879253 -0.000329 -0.000606 -0.000667 df C 31.072094 28.413482 18.885887 -0.000285 0.000040 0.000431 df C 22.534076 21.799653 23.811222 0.000744 -0.000120 -0.001080 df C 32.647535 20.391620 19.531456 -0.001092 -0.000753 -0.001267 df C 28.219495 9.071664 19.718323 -0.000563 0.001744 -0.000446 df C 28.150267 8.606971 7.115141 0.000251 0.001099 0.000691 df C 32.488812 20.003173 6.876376 -0.001608 0.000051 0.000565 df C 19.763098 14.288598 2.792411 0.000934 -0.000089 0.001219 df C 21.727440 3.758310 7.622814 -0.000075 0.000435 0.000128 df C 21.044196 3.570322 18.759344 0.000194 0.000600 -0.000163 df C 19.607676 14.267632 23.605414 -0.000866 -0.001110 -0.001337 df H 4.584548 14.588366 5.705078 -0.000760 0.000317 -0.000588 df H 6.576392 17.349825 5.750131 -0.000240 0.000668 -0.000515 df H 3.809665 17.198481 7.710503 -0.000238 -0.000763 0.000422 df H 11.899612 6.353686 8.348949 -0.000811 -0.001281 0.000582 df H 14.915674 5.662700 6.969121 0.000550 -0.000419 0.000391 df H 12.180719 6.042334 4.972413 0.000146 -0.000051 -0.000651 df H 4.777343 14.749805 21.242593 -0.000140 0.000243 0.000557 df H 5.093906 14.529674 17.867145 -0.000849 -0.000800 -0.000367 df H 4.951292 17.576897 19.353522 -0.000574 0.000842 -0.000174 df H 14.767083 4.905296 18.610187 0.000155 -0.000347 -0.000354 df H 11.654034 5.171038 19.931177 -0.000576 -0.000205 -0.000414 df H 14.093453 7.342345 20.878774 -0.000420 0.000018 0.000833 df H 4.409697 24.500427 20.678352 -0.000529 0.000698 0.000459 df H 2.561632 24.167879 17.846447 0.000926 -0.002165 -0.000505 df H 5.027267 26.502651 18.004142 0.000480 -0.001780 -0.000390 df H 3.575750 22.158249 8.126070 0.000892 0.000499 0.000487 df H 4.469899 24.132373 5.503592 -0.000439 0.000240 -0.000454 df H 3.148009 25.529409 8.297455 0.001207 0.000921 0.000204 df H 13.389450 20.330684 0.936143 -0.000654 -0.001796 -0.000759 df H 16.427376 19.804104 2.338513 -0.000222 0.000698 -0.000753 df H 14.610588 22.510623 3.259951 -0.000502 0.000515 -0.000057 df H 16.217902 20.543568 24.669944 0.000129 -0.000367 0.001165 df H 14.050958 18.726038 22.791162 0.000258 -0.000858 0.000380 df H 12.884275 21.024227 25.014075 -0.000040 0.000985 0.000058 df H 11.198938 28.765118 20.972108 0.000044 0.000396 0.000549 df H 8.786308 29.372650 18.666738 -0.000175 0.000072 -0.000309 df H 10.496934 31.959808 20.043958 -0.000184 0.000451 -0.000268 df H 21.977767 32.975376 18.090917 -0.000182 0.001115 -0.000308 df H 24.688277 31.537940 19.540484 0.000876 0.000103 -0.000352 df H 22.327489 33.055076 21.469295 0.000016 -0.000464 0.000405 df H 22.701580 33.954268 6.454929 0.000072 0.000629 0.000222 df H 23.052414 30.698761 5.526460 -0.000400 0.000235 -0.000401 df H 25.164375 32.055179 7.809167 0.000206 0.000194 0.000379 df H 9.428431 29.043478 6.955582 -0.001326 -0.000037 0.000726 df H 11.216782 31.213583 5.026842 0.000361 -0.000510 -0.000590 df H 11.562948 31.239892 8.408609 -0.000221 0.000939 0.000606 df H 24.402904 22.315798 1.930754 0.001233 0.000798 0.000674 df H 21.115621 21.659391 1.368162 -0.001062 -0.000258 -0.002058 df H 22.847206 19.881156 3.703701 -0.000815 -0.001485 -0.000761 df H 30.782480 28.851895 5.807696 0.000386 0.001523 -0.000522 df H 32.655651 29.092470 8.627212 -0.000547 -0.002653 0.000359 df H 29.577581 30.525969 8.499465 0.000437 -0.001901 -0.000072 df H 31.646951 30.275730 18.175769 -0.001515 0.000672 -0.000242 df H 32.419768 26.968373 18.285631 -0.001284 0.000541 -0.000207 df H 30.935916 28.455688 20.954817 0.000338 -0.000127 0.000468 df H 20.994762 20.460774 24.170374 0.000304 0.000782 0.000297 df H 21.751004 23.605949 23.169332 0.000586 0.000410 -0.000409 df H 23.650344 22.055767 25.545666 0.000861 -0.001311 0.001166 df H 33.050289 22.307900 18.852463 0.000034 -0.000265 -0.000646 df H 34.408135 19.491648 20.166886 0.000624 -0.000325 -0.000252 df H 31.282275 20.470082 21.087447 0.000133 -0.000004 0.001064 df H 28.704504 8.710894 17.734442 0.000325 -0.001856 -0.001199 df H 26.980634 7.557787 20.407948 -0.000491 -0.000109 0.000766 df H 29.940979 9.159968 20.870841 0.000347 -0.000370 -0.000174 df H 27.916220 6.736837 7.986756 0.000807 -0.000310 0.000482 df H 29.893962 8.619773 5.990480 0.000286 -0.000832 -0.000524 df H 26.515700 9.037022 5.913752 -0.000557 -0.000391 -0.000577 df H 32.521770 22.064097 7.136400 0.000012 0.001211 0.000465 df H 33.518195 19.475217 5.152162 0.000015 -0.000012 -0.000872 df H 33.341527 19.078490 8.524879 0.001395 -0.000573 0.000760 df H 20.435668 13.312013 1.085853 0.001488 0.000269 -0.001198 df H 19.514252 16.303804 2.378255 -0.000784 -0.000402 -0.000714 df H 17.968587 13.482159 3.434792 0.000665 -0.000641 0.000593 df H 20.914892 3.299150 5.769744 -0.001237 -0.000106 0.000232 df H 21.645559 2.098741 8.859157 -0.000442 0.000909 0.000387 df H 23.676082 4.411475 7.417100 -0.001072 0.000506 -0.000124 df H 22.000915 3.268635 20.575706 0.000708 -0.000359 0.000208 df H 21.570598 2.077558 17.426264 -0.000092 0.001751 -0.000702 df H 18.997398 3.596520 19.033174 0.001107 0.000592 0.000251 df H 21.384057 14.874017 22.729480 -0.000068 0.000638 -0.000091 df H 19.958687 12.742905 24.966914 -0.000611 -0.000073 0.000255 df H 18.728344 15.871411 24.590587 0.000819 0.000324 0.001521 df binding energy -20.7981292Ha -565.94613eV -13051.284kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.8196300Ha Electrostatic = -4.2504927Ha Exchange-correlation = 7.3489365Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3828653Ha ===================== Total DFT-D energy = -18978.9805393Ha Total Energy Binding E Time Iter Ef -18978.980539Ha -20.7981292Ha 52.2m 14 Df binding energy extrapolated to T=0K -20.7981292 Ha -565.94613 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 56 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.938409 11.311562 9.409015 2 S 7.690258 12.239144 11.285163 3 Au 8.405477 9.784521 4.584779 4 S 6.871463 9.816425 2.688686 5 Au 9.535548 12.885222 7.009709 6 Au 11.566038 14.097068 8.649758 7 Au 7.216595 13.382069 5.384186 8 Au 7.766830 8.206115 6.978850 9 Au 5.666399 9.288327 8.591178 10 Au 8.479766 5.948987 5.341827 11 Au 12.337521 11.902551 7.052410 12 Au 14.498084 10.744549 8.214097 13 Au 11.665159 14.244648 5.868577 14 Au 14.349331 10.695103 5.443426 15 Au 7.203169 11.060738 7.000597 16 S 4.789488 8.313973 10.591722 17 S 15.437676 10.088499 3.402645 18 Au 12.680080 9.001632 7.045257 19 Au 11.584739 10.325478 9.434779 20 S 13.035580 10.802664 11.334876 21 Au 10.610503 11.559163 4.634546 22 S 11.479958 12.796077 2.713409 23 Au 12.724010 6.622173 8.650983 24 S 11.188716 16.513170 5.152187 25 S 11.124920 15.299066 10.661174 26 Au 10.469087 7.095424 7.013526 27 S 14.006342 6.373667 10.651643 28 Au 12.859960 6.489358 5.872657 29 S 15.060606 5.749482 5.149481 30 S 16.643394 9.836436 8.904523 31 Au 8.394052 5.755443 8.116449 32 S 6.549976 4.351050 8.805921 33 S 7.348866 5.314534 3.331574 34 S 7.273093 14.649155 3.361395 35 Au 9.414620 8.500177 9.394991 36 S 9.181102 6.932053 11.238860 37 Au 11.011106 8.745106 4.637587 38 S 11.758483 7.373135 2.762112 39 Au 7.081868 13.514481 8.151086 40 Au 5.502276 9.291781 5.813726 41 S 3.751930 7.783239 5.054847 42 S 6.814383 15.805360 8.876767 43 Au 5.643141 6.305324 9.726425 44 Au 5.522149 6.537150 4.157965 45 Au 8.953802 15.589609 9.808731 46 Au 9.231678 15.614720 4.225274 47 Au 15.358901 8.081994 9.791337 48 Au 15.254495 7.894188 4.227386 49 Au 11.121942 5.352319 3.823259 50 S 10.435893 3.289566 4.770927 51 Au 11.082086 3.484315 7.003675 52 Au 10.409116 5.220647 10.160353 53 S 11.741915 3.478335 9.237848 54 Au 13.494905 13.297215 3.822886 55 S 15.607549 13.727337 4.820660 56 Au 15.095543 14.131153 7.064909 57 Au 13.949898 12.716182 10.281436 58 S 14.772182 14.709341 9.310169 59 Au 5.404783 11.340809 3.754825 60 S 3.969861 12.958509 4.709365 61 Au 3.804579 12.309461 6.946389 62 Au 5.613453 12.037146 10.168604 63 S 3.478108 11.743184 9.188839 64 Au 10.001295 10.045816 7.023507 65 C 2.840673 8.522223 3.643588 66 C 6.944848 3.533685 3.550455 67 C 2.969529 8.265062 10.346115 68 C 7.053725 3.295218 10.218150 69 C 2.347715 13.027481 9.847002 70 C 2.296288 12.698026 4.005379 71 C 7.680800 10.862279 1.413946 72 C 7.619000 10.885564 12.525534 73 C 5.621514 15.869412 10.268702 74 C 11.992997 16.902918 10.451183 75 C 12.287089 16.958206 3.751574 76 C 5.944262 15.902018 3.569383 77 C 11.967708 11.502841 1.487150 78 C 16.261974 15.309344 4.169521 79 C 16.442644 15.035767 9.993981 80 C 11.924520 11.535879 12.600356 81 C 17.276331 10.790781 10.335601 82 C 14.933114 4.800518 10.434487 83 C 14.896480 4.554613 3.765170 84 C 17.192339 10.585223 3.638821 85 C 10.458181 7.561200 1.477680 86 C 11.497666 1.988812 4.033819 87 C 11.136109 1.889333 9.927017 88 C 10.375935 7.550106 12.491447 89 H 2.426038 7.719831 3.018997 90 H 3.480077 9.181132 3.042838 91 H 2.015988 9.101044 4.080223 92 H 6.297004 3.362226 4.418074 93 H 7.893035 2.996572 3.687900 94 H 6.445759 3.197465 2.631288 95 H 2.528061 7.805260 11.241096 96 H 2.695579 7.688772 9.454886 97 H 2.620111 9.301293 10.241443 98 H 7.814404 2.595771 9.848087 99 H 6.167049 2.736395 10.547124 100 H 7.457934 3.885402 11.048571 101 H 2.333511 12.965067 10.942513 102 H 1.355557 12.789091 9.443933 103 H 2.660315 14.024599 9.527382 104 H 1.892205 11.725641 4.300131 105 H 2.365369 12.770302 2.912376 106 H 1.665855 13.509581 4.390824 107 H 7.085392 10.758535 0.495386 108 H 8.692993 10.479881 1.237488 109 H 7.731590 11.912109 1.725092 110 H 8.582144 10.871188 13.054772 111 H 7.435447 9.909393 12.060563 112 H 6.818065 11.125542 13.236878 113 H 5.926223 15.221845 11.097962 114 H 4.649514 15.543337 9.878012 115 H 5.554738 16.912402 10.606806 116 H 11.630133 17.449818 9.573301 117 H 13.064473 16.689159 10.340379 118 H 11.815198 17.491993 11.361062 119 H 12.013159 17.967825 3.415801 120 H 12.198812 16.245085 2.924477 121 H 13.316414 16.962870 4.132433 122 H 4.989311 15.369147 3.680735 123 H 5.935665 16.517517 2.660090 124 H 6.118848 16.531439 4.449644 125 H 12.913460 11.809012 1.021711 126 H 11.173905 11.461656 0.724000 127 H 12.090221 10.520654 1.959914 128 H 16.289387 15.267765 3.073300 129 H 17.280627 15.395072 4.565324 130 H 15.651782 16.153647 4.497723 131 H 16.746845 16.021227 9.618203 132 H 17.155802 14.271048 9.676339 133 H 16.370582 15.058102 11.088812 134 H 11.109949 10.827375 12.790411 135 H 11.510136 12.491730 12.260682 136 H 12.515223 11.671409 13.518184 137 H 17.489460 11.804832 9.976294 138 H 18.208001 10.314536 10.671857 139 H 16.553867 10.832301 11.158996 140 H 15.189769 4.609607 9.384662 141 H 14.277536 3.999408 10.799421 142 H 15.844084 4.847246 11.044374 143 H 14.772627 3.564981 4.226409 144 H 15.819204 4.561388 3.170026 145 H 14.031504 4.782186 3.129423 146 H 17.209779 11.675818 3.776421 147 H 17.737065 10.305841 2.726407 148 H 17.643576 10.095902 4.511172 149 H 10.814090 7.044414 0.574609 150 H 10.326497 8.627602 1.258518 151 H 9.508567 7.134451 1.817614 152 H 11.067684 1.745835 3.053217 153 H 11.454336 1.110606 4.688064 154 H 12.528843 2.334452 3.924960 155 H 11.642383 1.729687 10.888195 156 H 11.414669 1.099396 9.221582 157 H 10.052990 1.903196 10.071922 158 H 11.315956 7.870991 12.027923 159 H 10.561682 6.743255 13.211922 160 H 9.910613 8.398789 13.012778 ---------------------------------------------------------------------- Energy is -20.798129227 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.834 4.544 Dihedral: 7 39 9 40 -6.758 -5.496 Dihedral: 40 9 31 10 6.483 5.258 Dihedral: 10 31 23 28 -6.815 -5.341 Dihedral: 28 23 12 14 6.084 4.829 Dihedral: 14 12 6 13 -6.539 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 56 -18978.9805393 -0.0004363 0.003655 0.023354 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.597616Ha -20.4152056Ha 1.44E-02 52.3m 1 Ef -18978.591251Ha -20.4088412Ha 1.12E-02 52.3m 2 Ef -18978.598776Ha -20.4163657Ha 2.41E-03 52.3m 3 Ef -18978.598175Ha -20.4157651Ha 1.17E-03 52.4m 4 Ef -18978.598070Ha -20.4156604Ha 7.63E-04 52.4m 5 Ef -18978.598040Ha -20.4156304Ha 5.05E-04 52.5m 6 Ef -18978.598045Ha -20.4156353Ha 8.96E-05 52.5m 7 Ef -18978.598065Ha -20.4156547Ha 3.81E-05 52.6m 8 Ef -18978.598069Ha -20.4156588Ha 1.86E-05 52.6m 9 Ef -18978.598070Ha -20.4156603Ha 1.05E-05 52.7m 10 Ef -18978.598071Ha -20.4156614Ha 6.00E-06 52.7m 11 Ef -18978.598073Ha -20.4156625Ha 2.38E-06 52.8m 12 Ef -18978.598073Ha -20.4156630Ha 1.02E-06 52.8m 13 Ef -18978.598073Ha -20.4156631Ha 6.14E-07 52.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16956Ha -4.614eV Energy of Lowest Unoccupied Molecular Orbital: -0.11101Ha -3.021eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.879869 21.359157 17.775175 0.000452 0.001940 0.000608 df S 14.528988 23.121819 21.322982 0.000095 0.000240 0.000556 df Au 15.886538 18.512729 8.667456 0.001060 -0.001839 -0.000745 df S 12.983641 18.553944 5.082070 0.000293 -0.000201 -0.001983 df Au 18.023218 24.334179 13.251044 -0.000046 0.000346 -0.000024 df Au 21.858448 26.638982 16.341986 0.004320 0.007738 0.001340 df Au 13.637705 25.288119 10.178050 -0.006686 0.006131 -0.000427 df Au 14.680090 15.508971 13.189011 -0.000396 0.000420 0.000634 df Au 10.704276 17.556324 16.236415 -0.008404 -0.001157 0.000492 df Au 16.025804 11.232869 10.103975 -0.001335 -0.008356 -0.000613 df Au 23.307728 22.485751 13.320428 0.000728 -0.000075 0.000649 df Au 27.392034 20.314063 15.526776 -0.008133 -0.000198 0.000878 df Au 22.040882 26.917860 11.085283 -0.002230 -0.007869 -0.000413 df Au 27.113558 20.214878 10.283848 0.008350 0.002475 -0.000080 df Au 13.617069 20.902659 13.225891 0.000043 0.000077 0.000107 df S 9.051269 15.710383 20.014382 0.000222 0.001107 -0.000465 df S 29.171428 19.064537 6.427784 -0.000342 0.001526 -0.000081 df Au 23.959225 17.006248 13.311780 -0.000958 -0.000124 -0.000443 df Au 21.878926 19.527556 17.826249 -0.000253 0.000110 0.000237 df S 24.633101 20.416807 21.419180 -0.000624 -0.000439 0.001801 df Au 20.068905 21.838753 8.753157 -0.000137 0.000993 -0.001244 df S 21.701334 24.176238 5.130512 0.001749 0.001416 0.001306 df Au 24.045473 12.509282 16.349208 0.004848 -0.007822 0.000332 df S 21.147805 31.205056 9.734964 0.000264 0.000234 0.000209 df S 21.023079 28.912208 20.146708 0.001170 -0.000325 -0.000126 df Au 19.784050 13.403703 13.255216 -0.000466 0.000299 0.000410 df S 26.471810 12.043868 20.134257 -0.001384 -0.000079 -0.000326 df Au 24.300522 12.260736 11.099410 -0.006267 0.006533 -0.000490 df S 28.455411 10.859940 9.732379 0.000153 -0.000151 0.000426 df S 31.446823 18.598876 16.823642 0.001051 0.000820 -0.000603 df Au 15.866946 10.872656 15.341157 0.004227 0.008102 -0.000394 df S 12.375833 8.215948 16.640862 -0.000149 -0.000497 0.000085 df S 13.891566 10.046308 6.297258 0.001340 0.000001 -0.000033 df S 13.743882 27.681210 6.352424 -0.000371 -0.000563 0.000064 df Au 17.813163 16.063215 17.750206 0.000321 -0.000858 0.000744 df S 17.355379 13.099760 21.237215 -0.000144 -0.000490 0.000089 df Au 20.787355 16.519209 8.763303 -0.000895 -0.000239 -0.000298 df S 22.212195 13.930520 5.219276 0.000129 0.000179 -0.001065 df Au 13.387156 25.537912 15.412555 0.004392 -0.006547 0.000676 df Au 10.404369 17.568589 10.980482 0.008251 0.002069 -0.001157 df S 7.088875 14.718370 9.553714 -0.000718 -0.000092 0.000368 df S 12.870944 29.866716 16.777538 -0.000467 -0.000172 -0.000202 df Au 10.661287 11.910030 18.380338 -0.000083 0.000385 -0.000256 df Au 10.434184 12.359708 7.858988 -0.000186 -0.000376 0.000452 df Au 16.918291 29.463225 18.535756 0.000198 -0.000017 -0.000475 df Au 17.448554 29.509063 7.981724 -0.000530 -0.000172 0.000425 df Au 29.026337 15.277173 18.504800 -0.000661 -0.000701 0.000637 df Au 28.827457 14.911371 7.987783 0.000253 0.000245 0.000719 df Au 21.017173 10.112179 7.219311 0.000312 -0.000011 0.000050 df S 19.724215 6.219638 9.012032 0.000278 -0.001067 0.001814 df Au 20.940055 6.588141 13.231600 0.000404 -0.001445 0.000023 df Au 19.669836 9.866314 19.205061 -0.002177 0.000619 -0.000117 df S 22.183630 6.575366 17.459174 0.000671 -0.001682 -0.002359 df Au 25.505290 25.119833 7.223105 -0.003101 0.000415 -0.001199 df S 29.484429 25.938829 9.108939 0.001530 0.000359 0.003254 df Au 28.526903 26.706510 13.354116 0.000350 0.000350 0.000182 df Au 26.363831 24.029796 19.432200 0.000401 -0.000104 -0.000026 df S 27.918297 27.788954 17.593809 0.001280 0.000364 -0.002420 df Au 10.213943 21.431463 7.090429 -0.000528 0.000088 0.000230 df S 7.501622 24.481928 8.893398 -0.001140 -0.000167 0.001987 df Au 7.190237 23.262173 13.124809 -0.001117 0.000352 -0.000124 df Au 10.608983 22.743413 19.219074 0.000770 0.000911 -0.000311 df S 6.576623 22.195323 17.366785 -0.001135 0.000856 -0.001970 df Au 18.898989 18.975920 13.270277 0.000506 -0.000451 0.000734 df C 5.369537 16.111285 6.883903 0.001002 -0.000863 0.001018 df C 13.121889 6.679963 6.707761 0.000594 0.001055 0.000274 df C 5.611669 15.615755 19.552169 0.001931 0.000796 -0.000242 df C 13.334720 6.227347 19.311445 -0.000039 0.000735 -0.000954 df C 4.447269 24.626787 18.607758 0.000850 -0.000396 0.000393 df C 4.342502 23.983679 7.571297 0.001693 -0.000138 0.000163 df C 14.516151 20.526929 2.684110 -0.001462 -0.001836 0.002574 df C 14.394515 20.569191 23.659591 -0.000576 0.002475 -0.001987 df C 10.619979 29.985754 19.409831 0.000850 -0.000177 -0.001283 df C 22.661192 31.943373 19.751242 -0.000417 -0.002231 -0.000475 df C 23.222772 32.042074 7.086491 -0.000489 -0.000478 0.001090 df C 11.235799 30.051502 6.742261 0.000897 -0.001683 0.000289 df C 22.622714 21.735698 2.822810 0.000280 0.000584 0.000829 df C 30.717650 28.936771 7.879290 -0.000692 -0.000764 -0.000591 df C 31.072442 28.400042 18.883183 -0.001234 -0.000352 0.000169 df C 22.532070 21.798503 23.798976 0.001791 -0.001004 -0.002085 df C 32.644446 20.396954 19.534433 -0.000788 -0.000676 -0.001061 df C 28.223993 9.073932 19.720978 -0.001014 0.002006 -0.000203 df C 28.144072 8.606242 7.113250 0.000148 0.000909 0.000800 df C 32.488117 19.998447 6.873264 -0.002011 -0.000092 0.000187 df C 19.759420 14.291681 2.801440 0.002396 -0.000158 0.002096 df C 21.736311 3.764985 7.628714 -0.000545 0.001055 0.000987 df C 21.032325 3.574220 18.755892 0.000191 0.001369 -0.000965 df C 19.609491 14.265824 23.595834 -0.001975 -0.001820 -0.002106 df H 4.589542 14.588018 5.710246 -0.000460 0.000171 -0.000571 df H 6.577314 17.350037 5.739078 -0.000177 0.000733 -0.000929 df H 3.811397 17.209200 7.705493 -0.000342 -0.000588 0.000599 df H 11.899680 6.357879 8.350505 -0.001162 -0.001291 0.000735 df H 14.915406 5.664179 6.962624 0.001068 -0.000419 0.000519 df H 12.168356 6.048504 4.974734 -0.000161 -0.000069 -0.000629 df H 4.782065 14.734783 21.239600 -0.000060 -0.000140 0.000461 df H 5.093138 14.528115 17.866107 -0.001015 -0.001151 -0.000477 df H 4.948617 17.575204 19.360270 -0.000628 0.001419 -0.000315 df H 14.771774 4.905668 18.610002 0.000458 -0.000218 -0.000434 df H 11.658938 5.177679 19.941388 -0.000593 0.000168 -0.000396 df H 14.104705 7.343098 20.877411 -0.000406 -0.000164 0.000912 df H 4.415064 24.497611 20.678038 -0.000549 0.000364 0.000640 df H 2.571221 24.179183 17.844312 0.000659 -0.002266 -0.000534 df H 5.034282 26.517817 18.011743 0.000382 -0.000798 -0.000619 df H 3.573321 22.143397 8.117737 0.000382 0.000065 0.000415 df H 4.472794 24.130187 5.507176 -0.000319 0.000382 -0.000087 df H 3.148902 25.515649 8.300645 0.001187 0.001065 0.000088 df H 13.392066 20.349087 0.945097 -0.000788 -0.001518 -0.000898 df H 16.427758 19.796867 2.350732 0.000248 0.000401 -0.000596 df H 14.619374 22.509974 3.279055 -0.000707 0.000952 0.000089 df H 16.218799 20.537943 24.651993 0.000279 -0.000417 0.000812 df H 14.049594 18.724111 22.778721 0.000448 -0.001083 0.000119 df H 12.882395 21.019751 25.008004 -0.000424 0.001137 0.000192 df H 11.190763 28.756856 20.974674 -0.000184 0.000462 0.000578 df H 8.783853 29.370690 18.668806 -0.000070 -0.000229 -0.000408 df H 10.500142 31.954732 20.055428 0.000060 0.000410 -0.000135 df H 21.978033 32.978038 18.090531 -0.000407 0.001495 -0.000422 df H 24.688448 31.541070 19.548665 0.001348 -0.000114 -0.000413 df H 22.314754 33.060040 21.466587 -0.000233 -0.000324 0.000323 df H 22.698323 33.946644 6.447949 -0.000173 0.000490 0.000163 df H 23.061656 30.694498 5.522321 -0.000195 0.000369 -0.000645 df H 25.168789 32.053315 7.805154 0.000396 -0.000030 0.000371 df H 9.429645 29.043900 6.946847 -0.001552 -0.000383 0.000859 df H 11.226836 31.222712 5.028974 0.000461 -0.000207 -0.000493 df H 11.562781 31.239075 8.408740 -0.000166 0.001245 0.000686 df H 24.399523 22.325760 1.934958 0.000448 0.001207 0.000985 df H 21.116812 21.650433 1.391515 -0.000488 -0.000213 -0.001123 df H 22.856487 19.881143 3.716251 -0.001426 -0.001252 -0.000862 df H 30.777609 28.848931 5.805765 0.000487 0.001221 -0.001352 df H 32.644233 29.099816 8.631966 0.000497 -0.002599 0.000684 df H 29.562809 30.539516 8.492377 -0.000214 -0.000394 0.000289 df H 31.651136 30.260968 18.171121 -0.001496 0.000788 -0.000193 df H 32.425166 26.954363 18.290114 -0.000743 0.000317 -0.000303 df H 30.933167 28.451752 20.951681 0.000235 0.000018 0.000397 df H 20.997912 20.452248 24.160482 0.000044 0.000328 0.000171 df H 21.741223 23.601552 23.152232 0.000580 0.000935 -0.000519 df H 23.642906 22.071244 25.535467 0.000949 -0.001017 0.001303 df H 33.050741 22.314313 18.858830 -0.000149 0.000016 -0.000686 df H 34.400049 19.487017 20.169600 0.000544 -0.000594 -0.000238 df H 31.277981 20.478349 21.090234 0.000069 0.000147 0.001299 df H 28.717743 8.720455 17.736382 0.000593 -0.001799 -0.001651 df H 26.984100 7.556070 20.403419 -0.000808 -0.000384 0.000920 df H 29.943938 9.163317 20.877415 0.000644 -0.000181 -0.000110 df H 27.905926 6.735476 7.982578 0.000722 -0.000336 0.000655 df H 29.890770 8.624739 5.993797 0.000209 -0.000466 -0.000482 df H 26.515098 9.040377 5.905026 -0.000505 -0.000382 -0.000844 df H 32.522466 22.061655 7.127459 -0.000156 0.001735 0.000537 df H 33.522333 19.461376 5.153959 0.000333 -0.000251 -0.000877 df H 33.339779 19.075901 8.525259 0.001688 -0.000899 0.000977 df H 20.414591 13.305492 1.092919 0.001223 -0.000055 -0.001284 df H 19.520485 16.309446 2.386822 -0.000687 0.000173 -0.000558 df H 17.961204 13.493724 3.448081 0.000473 -0.001013 0.000674 df H 20.929454 3.313931 5.770794 -0.001292 0.000013 0.000264 df H 21.644624 2.097170 8.855386 -0.000583 0.000392 0.000422 df H 23.689568 4.411970 7.424049 -0.000341 0.000604 -0.000596 df H 21.985246 3.280032 20.577137 0.001017 -0.000296 0.000433 df H 21.575655 2.075326 17.432882 0.000413 0.001057 -0.000965 df H 18.982117 3.592786 19.029255 0.000006 0.000532 0.000801 df H 21.386462 14.873418 22.719276 0.000126 0.000918 -0.000265 df H 19.962654 12.745552 24.963081 -0.000501 -0.000402 0.000357 df H 18.731671 15.876000 24.572347 0.000754 0.000477 0.001212 df binding energy -20.7986097Ha -565.95921eV -13051.585kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.9044884Ha Electrostatic = -4.1684737Ha Exchange-correlation = 7.3513767Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3829466Ha ===================== Total DFT-D energy = -18978.9810198Ha Total Energy Binding E Time Iter Ef -18978.981020Ha -20.7986097Ha 53.1m 15 Df binding energy extrapolated to T=0K -20.7986097 Ha -565.95921 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 57 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.932442 11.302779 9.406218 2 S 7.688409 12.235540 11.283636 3 Au 8.406794 9.796514 4.586620 4 S 6.870647 9.818324 2.689316 5 Au 9.537476 12.877093 7.012151 6 Au 11.566992 14.096742 8.647806 7 Au 7.216763 13.381896 5.385992 8 Au 7.768369 8.206994 6.979324 9 Au 5.664459 9.290407 8.591941 10 Au 8.480490 5.944178 5.346793 11 Au 12.333919 11.898947 7.048867 12 Au 14.495240 10.749739 8.216416 13 Au 11.663533 14.244318 5.866079 14 Au 14.347877 10.697253 5.441978 15 Au 7.205843 11.061211 6.998840 16 S 4.789725 8.313576 10.591155 17 S 15.436855 10.088518 3.401437 18 Au 12.678676 8.999319 7.044290 19 Au 11.577829 10.333538 9.433245 20 S 13.035275 10.804109 11.334542 21 Au 10.620007 11.556570 4.631971 22 S 11.483851 12.793514 2.714950 23 Au 12.724316 6.619627 8.651628 24 S 11.190937 16.513005 5.151521 25 S 11.124934 15.299681 10.661179 26 Au 10.469268 7.092934 7.014358 27 S 14.008278 6.373340 10.654590 28 Au 12.859282 6.488102 5.873555 29 S 15.057955 5.746833 5.150153 30 S 16.640942 9.842102 8.902688 31 Au 8.396426 5.753562 8.118191 32 S 6.549009 4.347692 8.805965 33 S 7.351100 5.316277 3.332365 34 S 7.272949 14.648266 3.361558 35 Au 9.426320 8.500287 9.393004 36 S 9.184071 6.932095 11.238250 37 Au 11.000194 8.741589 4.637340 38 S 11.754187 7.371714 2.761922 39 Au 7.084178 13.514081 8.155973 40 Au 5.505755 9.296897 5.810621 41 S 3.751271 7.788626 5.055608 42 S 6.811010 15.804786 8.878291 43 Au 5.641710 6.302516 9.726456 44 Au 5.521532 6.540476 4.158797 45 Au 8.952774 15.591267 9.808699 46 Au 9.233377 15.615524 4.223746 47 Au 15.360076 8.084332 9.792319 48 Au 15.254833 7.890758 4.226953 49 Au 11.121809 5.351135 3.820295 50 S 10.437605 3.291291 4.768962 51 Au 11.081000 3.486294 7.001861 52 Au 10.408829 5.221028 10.162881 53 S 11.739072 3.479534 9.238997 54 Au 13.496818 13.292843 3.822303 55 S 15.602488 13.726237 4.820243 56 Au 15.095787 14.132476 7.066694 57 Au 13.951139 12.716020 10.283077 58 S 14.773727 14.705281 9.310243 59 Au 5.404986 11.341042 3.752094 60 S 3.969687 12.955278 4.706184 61 Au 3.804910 12.309812 6.945350 62 Au 5.614032 12.035296 10.170296 63 S 3.480199 11.745259 9.190107 64 Au 10.000914 10.041625 7.022328 65 C 2.841436 8.525725 3.642805 66 C 6.943805 3.534884 3.549594 67 C 2.969567 8.263502 10.346562 68 C 7.056430 3.295370 10.219177 69 C 2.353393 13.031935 9.846801 70 C 2.297953 12.691616 4.006558 71 C 7.681616 10.862383 1.420370 72 C 7.617249 10.884747 12.520116 73 C 5.619851 15.867777 10.271240 74 C 11.991786 16.903705 10.451907 75 C 12.288962 16.955935 3.750009 76 C 5.945729 15.902570 3.567851 77 C 11.971425 11.502036 1.493767 78 C 16.255080 15.312680 4.169541 79 C 16.442828 15.028655 9.992550 80 C 11.923458 11.535271 12.593876 81 C 17.274697 10.793603 10.337177 82 C 14.935494 4.801718 10.435892 83 C 14.893202 4.554227 3.764170 84 C 17.191971 10.582723 3.637174 85 C 10.456235 7.562832 1.482458 86 C 11.502360 1.992344 4.036942 87 C 11.129827 1.891396 9.925191 88 C 10.376896 7.549149 12.486378 89 H 2.428681 7.719646 3.021732 90 H 3.480565 9.181244 3.036989 91 H 2.016905 9.106717 4.077571 92 H 6.297039 3.364445 4.418897 93 H 7.892893 2.997354 3.684462 94 H 6.439217 3.200730 2.632516 95 H 2.530560 7.797311 11.239512 96 H 2.695173 7.687947 9.454337 97 H 2.618695 9.300398 10.245014 98 H 7.816886 2.595967 9.847989 99 H 6.169644 2.739910 10.552528 100 H 7.463888 3.885800 11.047850 101 H 2.336351 12.963578 10.942346 102 H 1.360632 12.795073 9.442803 103 H 2.664028 14.032624 9.531404 104 H 1.890920 11.717781 4.295721 105 H 2.366901 12.769145 2.914272 106 H 1.666327 13.502300 4.392512 107 H 7.086776 10.768273 0.500124 108 H 8.693195 10.476051 1.243954 109 H 7.736240 11.911765 1.735201 110 H 8.582619 10.868212 13.045273 111 H 7.434725 9.908373 12.053980 112 H 6.817070 11.123173 13.233666 113 H 5.921897 15.217473 11.099320 114 H 4.648215 15.542300 9.879107 115 H 5.556436 16.909716 10.612876 116 H 11.630274 17.451226 9.573097 117 H 13.064564 16.690816 10.344708 118 H 11.808459 17.494620 11.359629 119 H 12.011435 17.963791 3.412108 120 H 12.203703 16.242829 2.922286 121 H 13.318749 16.961884 4.130310 122 H 4.989953 15.369370 3.676113 123 H 5.940986 16.522348 2.661219 124 H 6.118760 16.531007 4.449714 125 H 12.911671 11.814284 1.023935 126 H 11.174535 11.456916 0.736358 127 H 12.095132 10.520648 1.966555 128 H 16.286809 15.266197 3.072279 129 H 17.274584 15.398959 4.567840 130 H 15.643965 16.160816 4.493973 131 H 16.749060 16.013415 9.615743 132 H 17.158659 14.263635 9.678711 133 H 16.369127 15.056019 11.087152 134 H 11.111617 10.822864 12.785177 135 H 11.504960 12.489404 12.251634 136 H 12.511287 11.679599 13.512787 137 H 17.489699 11.808226 9.979663 138 H 18.203722 10.312086 10.673292 139 H 16.551595 10.836675 11.160471 140 H 15.196775 4.614666 9.385689 141 H 14.279371 3.998500 10.797024 142 H 15.845650 4.849019 11.047852 143 H 14.767180 3.564260 4.224198 144 H 15.817514 4.564015 3.171781 145 H 14.031186 4.783962 3.124805 146 H 17.210148 11.674525 3.771689 147 H 17.739255 10.298517 2.727358 148 H 17.642651 10.094532 4.511373 149 H 10.802936 7.040963 0.578348 150 H 10.329796 8.630587 1.263052 151 H 9.504660 7.140571 1.824646 152 H 11.075390 1.753657 3.053773 153 H 11.453842 1.109775 4.686068 154 H 12.535979 2.334714 3.928638 155 H 11.634091 1.735718 10.888952 156 H 11.417345 1.098215 9.225084 157 H 10.044904 1.901221 10.069848 158 H 11.317229 7.870674 12.022523 159 H 10.563782 6.744656 13.209894 160 H 9.912374 8.401218 13.003126 ---------------------------------------------------------------------- Energy is -20.798609736 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.826 4.544 Dihedral: 7 39 9 40 -6.621 -5.496 Dihedral: 40 9 31 10 6.294 5.258 Dihedral: 10 31 23 28 -6.737 -5.341 Dihedral: 28 23 12 14 6.002 4.829 Dihedral: 14 12 6 13 -6.514 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 57 -18978.9810198 -0.0004805 0.003254 0.033410 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.598143Ha -20.4157326Ha 1.44E-02 53.2m 1 Ef -18978.591918Ha -20.4095081Ha 1.12E-02 53.2m 2 Ef -18978.599487Ha -20.4170772Ha 2.40E-03 53.3m 3 Ef -18978.598881Ha -20.4164710Ha 1.18E-03 53.3m 4 Ef -18978.598775Ha -20.4163653Ha 7.73E-04 53.4m 5 Ef -18978.598741Ha -20.4163307Ha 4.96E-04 53.4m 6 Ef -18978.598744Ha -20.4163335Ha 9.00E-05 53.5m 7 Ef -18978.598762Ha -20.4163520Ha 3.84E-05 53.5m 8 Ef -18978.598767Ha -20.4163565Ha 1.91E-05 53.6m 9 Ef -18978.598768Ha -20.4163581Ha 1.06E-05 53.6m 10 Ef -18978.598769Ha -20.4163589Ha 6.22E-06 53.7m 11 Ef -18978.598770Ha -20.4163597Ha 2.46E-06 53.7m 12 Ef -18978.598770Ha -20.4163600Ha 1.18E-06 53.7m 13 Ef -18978.598770Ha -20.4163602Ha 7.09E-07 53.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16974Ha -4.619eV Energy of Lowest Unoccupied Molecular Orbital: -0.11114Ha -3.024eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.880631 21.360860 17.770221 0.000690 0.001870 0.000053 df S 14.524905 23.123755 21.322626 -0.000429 -0.000326 0.001017 df Au 15.882899 18.515405 8.669800 0.001025 -0.001684 -0.000398 df S 12.971939 18.551437 5.082408 -0.000248 0.000256 -0.001938 df Au 18.026749 24.318368 13.256345 0.000069 -0.000470 0.000231 df Au 21.854737 26.642201 16.341556 0.004368 0.007647 0.000997 df Au 13.642031 25.289383 10.175148 -0.006752 0.005950 -0.000504 df Au 14.684159 15.511731 13.188683 0.000074 0.000824 0.000446 df Au 10.701167 17.557709 16.244882 -0.008726 -0.001068 0.000968 df Au 16.020053 11.224623 10.108266 -0.001206 -0.008508 -0.000182 df Au 23.303934 22.481512 13.315070 0.000374 -0.000260 0.000406 df Au 27.393642 20.316897 15.525984 -0.007662 -0.000067 0.001559 df Au 22.033459 26.921902 11.085608 -0.002252 -0.007550 -0.000560 df Au 27.113651 20.213702 10.276409 0.008438 0.002682 -0.000361 df Au 13.620374 20.904668 13.222401 0.000361 -0.000179 -0.000326 df S 9.051895 15.702756 20.022220 0.000305 0.001072 -0.000264 df S 29.170559 19.056482 6.418434 -0.000423 0.001886 -0.000248 df Au 23.957008 17.003019 13.311561 -0.001282 -0.000545 -0.000577 df Au 21.876914 19.522784 17.825911 -0.000877 -0.000043 0.000005 df S 24.644772 20.416671 21.420081 -0.000272 -0.000068 0.002231 df Au 20.069463 21.844360 8.754379 0.000136 0.001496 -0.001267 df S 21.702754 24.170033 5.133498 0.001749 0.000162 0.000298 df Au 24.049165 12.506692 16.354766 0.004637 -0.007923 -0.000057 df S 21.148883 31.209026 9.732607 -0.000069 0.000238 0.000574 df S 21.017276 28.915149 20.154734 0.000950 -0.000185 0.000371 df Au 19.783685 13.398696 13.255172 -0.000520 0.000399 0.000326 df S 26.477947 12.044429 20.148127 -0.000973 -0.000530 0.000286 df Au 24.304838 12.261565 11.105673 -0.006065 0.006803 -0.000346 df S 28.452380 10.853171 9.732200 0.000103 -0.000030 0.000430 df S 31.446348 18.601679 16.822282 0.000666 0.000338 -0.001389 df Au 15.863386 10.867458 15.339672 0.004421 0.007957 -0.000445 df S 12.369179 8.207948 16.641820 -0.000538 -0.000562 -0.000139 df S 13.887547 10.052842 6.291348 0.001527 0.000044 -0.000382 df S 13.747842 27.682795 6.344819 -0.000589 -0.000612 -0.000093 df Au 17.812564 16.067619 17.745639 0.000480 -0.000309 0.000296 df S 17.353576 13.098558 21.237312 0.000333 -0.000522 0.000837 df Au 20.786761 16.519922 8.760841 -0.000888 -0.000190 -0.000277 df S 22.213529 13.924305 5.218480 -0.000325 -0.000122 -0.001344 df Au 13.393730 25.544338 15.416002 0.004390 -0.006276 0.001133 df Au 10.407998 17.572245 10.981664 0.008519 0.002296 -0.001447 df S 7.084033 14.727238 9.554087 -0.000878 -0.000359 0.000327 df S 12.866078 29.871368 16.781999 -0.000513 -0.000200 -0.000443 df Au 10.658616 11.901502 18.385046 -0.000092 0.000209 -0.000204 df Au 10.428335 12.367949 7.857407 -0.000492 -0.000159 0.000486 df Au 16.914127 29.467518 18.541001 0.000250 0.000035 -0.000432 df Au 17.454257 29.512231 7.973806 -0.000166 0.000008 0.000401 df Au 29.029443 15.282273 18.511347 -0.000374 -0.000354 0.000587 df Au 28.828187 14.900153 7.982210 0.000287 -0.000370 0.000757 df Au 21.019684 10.111476 7.220747 0.000321 -0.000195 0.000064 df S 19.721629 6.224637 9.007303 -0.000193 -0.000334 0.001094 df Au 20.938708 6.591643 13.228985 0.000325 -0.001760 -0.000589 df Au 19.666597 9.868388 19.204480 -0.001980 0.000423 -0.000173 df S 22.182036 6.583510 17.466089 0.001054 -0.000636 -0.001063 df Au 25.508728 25.112605 7.228100 -0.001568 0.000424 -0.000734 df S 29.473147 25.930381 9.102075 -0.000267 -0.001797 0.001852 df Au 28.527340 26.708855 13.356196 0.000513 0.000879 0.000935 df Au 26.369305 24.026553 19.429575 0.000645 -0.000021 -0.000174 df S 27.916388 27.784097 17.595558 0.000828 -0.000006 -0.001962 df Au 10.212718 21.428030 7.090716 -0.000354 -0.000166 0.000221 df S 7.504411 24.480542 8.885581 -0.000739 -0.000006 0.000598 df Au 7.190584 23.262347 13.123788 -0.001402 0.000501 -0.000169 df Au 10.611998 22.743116 19.218138 0.000886 0.000884 -0.000155 df S 6.581647 22.191982 17.372843 -0.000617 -0.000028 -0.000740 df Au 18.897346 18.970168 13.266801 0.000200 -0.000429 0.000812 df C 5.369742 16.119094 6.878877 0.000506 -0.000602 0.000870 df C 13.116483 6.684293 6.703351 0.000555 0.000246 -0.000060 df C 5.611041 15.608565 19.555502 0.001235 0.000961 0.000133 df C 13.341813 6.227264 19.315506 -0.000036 0.000231 -0.000798 df C 4.462657 24.636514 18.607181 0.001531 -0.001187 0.000251 df C 4.346573 23.967717 7.572949 0.002637 0.000011 0.000371 df C 14.515766 20.530069 2.697489 -0.001340 -0.002890 0.002460 df C 14.386373 20.566380 23.647894 -0.000835 0.003401 -0.001596 df C 10.615654 29.981250 19.417378 0.000420 0.000146 -0.001077 df C 22.655814 31.947206 19.755041 -0.000070 -0.001873 -0.000178 df C 23.227274 32.036657 7.081502 -0.000340 -0.000218 0.001047 df C 11.241181 30.055357 6.736612 0.000497 -0.001410 -0.000161 df C 22.634907 21.735913 2.837736 0.000484 0.000860 0.000844 df C 30.699471 28.943104 7.879812 -0.000752 -0.001179 -0.000545 df C 31.072847 28.381890 18.880421 -0.002314 -0.000544 0.000027 df C 22.530946 21.800098 23.784867 0.002065 -0.002247 -0.002250 df C 32.641533 20.402855 19.539464 -0.000150 -0.000199 -0.000419 df C 28.233630 9.078201 19.726374 -0.000957 0.001503 0.000173 df C 28.137019 8.604726 7.108210 0.000127 0.000375 0.000559 df C 32.488194 19.989361 6.867268 -0.001539 0.000138 -0.000232 df C 19.753029 14.292521 2.814121 0.003581 0.000570 0.002204 df C 21.747654 3.775220 7.635389 -0.001387 0.001473 0.001994 df C 21.017586 3.580869 18.751927 0.000566 0.001955 -0.001879 df C 19.615272 14.261916 23.583896 -0.002660 -0.002587 -0.001891 df H 4.594731 14.587665 5.714085 0.000030 0.000125 -0.000357 df H 6.583693 17.345528 5.727027 -0.000124 0.000569 -0.001093 df H 3.813671 17.225736 7.693109 -0.000373 -0.000391 0.000709 df H 11.902569 6.370871 8.353474 -0.001176 -0.000965 0.000624 df H 14.912561 5.671837 6.952177 0.001227 -0.000169 0.000620 df H 12.149056 6.051713 4.979266 -0.000312 -0.000059 -0.000373 df H 4.781533 14.713312 21.234095 0.000150 -0.000335 0.000102 df H 5.100598 14.527810 17.863016 -0.000845 -0.001218 -0.000342 df H 4.949728 17.569090 19.370457 -0.000422 0.001500 -0.000457 df H 14.777158 4.906456 18.610583 0.000576 0.000102 -0.000376 df H 11.668456 5.183982 19.960186 -0.000565 0.000488 -0.000352 df H 14.122123 7.348128 20.872351 -0.000389 -0.000289 0.000855 df H 4.423517 24.494148 20.677226 -0.000531 -0.000033 0.000758 df H 2.581837 24.202877 17.841905 -0.000025 -0.002188 -0.000552 df H 5.052748 26.535228 18.021833 0.000334 0.000878 -0.000985 df H 3.577842 22.119887 8.105933 -0.000371 -0.000773 0.000417 df H 4.478933 24.125937 5.510747 -0.000066 0.000492 0.000374 df H 3.142490 25.492304 8.303879 0.000853 0.001351 0.000012 df H 13.394947 20.380876 0.952533 -0.000976 -0.001097 -0.001337 df H 16.423980 19.789259 2.368723 0.000266 0.000218 -0.000241 df H 14.627436 22.508783 3.312333 -0.000957 0.001593 0.000434 df H 16.215459 20.525015 24.631267 0.000517 -0.000372 0.000503 df H 14.037010 18.727592 22.752808 0.000416 -0.001335 -0.000458 df H 12.876417 21.012766 24.999762 -0.000543 0.001172 0.000066 df H 11.184176 28.741525 20.974114 -0.000345 0.000483 0.000485 df H 8.781646 29.367715 18.671684 0.000219 -0.000487 -0.000421 df H 10.501135 31.946113 20.075194 0.000288 0.000353 -0.000010 df H 21.974962 32.972438 18.087648 -0.000579 0.001471 -0.000338 df H 24.683278 31.542955 19.559948 0.001318 -0.000312 -0.000465 df H 22.299348 33.072876 21.461499 -0.000368 -0.000310 0.000057 df H 22.697840 33.936018 6.433483 -0.000334 0.000269 0.000124 df H 23.071531 30.683627 5.521455 0.000006 0.000488 -0.000732 df H 25.173006 32.050196 7.800042 0.000383 -0.000279 0.000229 df H 9.437052 29.044250 6.933696 -0.001218 -0.000538 0.000929 df H 11.236603 31.240277 5.033397 0.000450 -0.000040 -0.000147 df H 11.568234 31.231865 8.410423 -0.000019 0.001131 0.000500 df H 24.400474 22.343161 1.943469 -0.000233 0.001576 0.001295 df H 21.125229 21.637182 1.417161 0.000297 -0.000037 0.000077 df H 22.878945 19.885272 3.733053 -0.001950 -0.000855 -0.000975 df H 30.769882 28.843464 5.805067 0.000566 0.000728 -0.001962 df H 32.627104 29.118029 8.637498 0.001738 -0.002165 0.000905 df H 29.536488 30.551325 8.483386 -0.001094 0.001582 0.000787 df H 31.665258 30.239220 18.166684 -0.001200 0.001094 -0.000102 df H 32.427565 26.929482 18.297291 0.000238 -0.000233 -0.000492 df H 30.928013 28.445000 20.948047 0.000050 0.000169 0.000242 df H 21.004706 20.444292 24.145889 0.000005 0.000061 -0.000077 df H 21.731467 23.596630 23.121385 0.000440 0.001832 -0.000863 df H 23.631005 22.099283 25.526088 0.001119 -0.000500 0.001770 df H 33.049777 22.320042 18.865417 -0.000393 0.000084 -0.000553 df H 34.390638 19.486243 20.181128 0.000345 -0.000731 -0.000223 df H 31.267654 20.487215 21.088243 0.000088 0.000248 0.001176 df H 28.735591 8.745783 17.740258 0.000654 -0.001321 -0.001699 df H 26.994335 7.552952 20.394216 -0.001013 -0.000514 0.000947 df H 29.949944 9.170645 20.886440 0.000451 0.000146 -0.000365 df H 27.889771 6.733013 7.971786 0.000584 -0.000249 0.000726 df H 29.887098 8.630033 5.996350 -0.000083 0.000020 -0.000239 df H 26.515671 9.050399 5.894767 -0.000239 -0.000331 -0.000859 df H 32.520147 22.052816 7.114243 -0.000368 0.001534 0.000546 df H 33.532188 19.442672 5.158111 0.000429 -0.000293 -0.000456 df H 33.329039 19.071568 8.526498 0.001470 -0.000956 0.000786 df H 20.381181 13.293290 1.101066 0.000963 -0.000575 -0.001749 df H 19.527793 16.312271 2.401782 -0.000461 0.000347 -0.000223 df H 17.952598 13.505668 3.477332 -0.000170 -0.001610 0.001057 df H 20.955190 3.333005 5.767879 -0.001374 -0.000030 0.000026 df H 21.645851 2.096061 8.848708 -0.000653 -0.000344 0.000480 df H 23.706912 4.420212 7.439754 0.001035 0.000897 -0.001126 df H 21.959057 3.292284 20.581888 0.001361 -0.000317 0.000699 df H 21.579878 2.073871 17.442109 0.000901 0.000131 -0.001144 df H 18.961356 3.595043 19.016570 -0.001632 0.000474 0.001365 df H 21.391956 14.861044 22.696471 0.000590 0.001046 -0.000742 df H 19.969552 12.745640 24.955013 -0.000407 -0.000542 0.000177 df H 18.743306 15.882255 24.550246 0.000428 0.000772 0.000968 df binding energy -20.7993730Ha -565.97998eV -13052.064kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.0150595Ha Electrostatic = -4.0560426Ha Exchange-correlation = 7.3488196Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3830127Ha ===================== Total DFT-D energy = -18978.9817830Ha Total Energy Binding E Time Iter Ef -18978.981783Ha -20.7993730Ha 54.0m 15 Df binding energy extrapolated to T=0K -20.7993730 Ha -565.97998 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 58 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.932845 11.303681 9.403596 2 S 7.686249 12.236564 11.283448 3 Au 8.404868 9.797931 4.587861 4 S 6.864455 9.816998 2.689495 5 Au 9.539345 12.868726 7.014955 6 Au 11.565029 14.098446 8.647579 7 Au 7.219052 13.382565 5.384456 8 Au 7.770522 8.208455 6.979151 9 Au 5.662814 9.291139 8.596422 10 Au 8.477447 5.939815 5.349064 11 Au 12.331911 11.896704 7.046031 12 Au 14.496091 10.751239 8.215997 13 Au 11.659604 14.246457 5.866251 14 Au 14.347926 10.696631 5.438041 15 Au 7.207591 11.062274 6.996993 16 S 4.790057 8.309541 10.595303 17 S 15.436395 10.084256 3.396489 18 Au 12.677503 8.997610 7.044175 19 Au 11.576764 10.331012 9.433066 20 S 13.041452 10.804037 11.335019 21 Au 10.620303 11.559537 4.632618 22 S 11.484603 12.790231 2.716530 23 Au 12.726270 6.618256 8.654570 24 S 11.191507 16.515105 5.150274 25 S 11.121864 15.301238 10.665426 26 Au 10.469075 7.090285 7.014335 27 S 14.011526 6.373637 10.661929 28 Au 12.861566 6.488541 5.876869 29 S 15.056351 5.743251 5.150059 30 S 16.640691 9.843585 8.901968 31 Au 8.394543 5.750811 8.117405 32 S 6.545487 4.343459 8.806472 33 S 7.348973 5.319735 3.329238 34 S 7.275045 14.649104 3.357534 35 Au 9.426003 8.502618 9.390587 36 S 9.183117 6.931458 11.238301 37 Au 10.999880 8.741966 4.636037 38 S 11.754893 7.368425 2.761500 39 Au 7.087657 13.517482 8.157797 40 Au 5.507675 9.298832 5.811246 41 S 3.748709 7.793319 5.055805 42 S 6.808435 15.807247 8.880651 43 Au 5.640297 6.298003 9.728947 44 Au 5.518437 6.544837 4.157960 45 Au 8.950570 15.593539 9.811475 46 Au 9.236395 15.617200 4.219556 47 Au 15.361720 8.087030 9.795783 48 Au 15.255219 7.884821 4.224004 49 Au 11.123138 5.350763 3.821055 50 S 10.436237 3.293936 4.766459 51 Au 11.080287 3.488147 7.000477 52 Au 10.407115 5.222126 10.162573 53 S 11.738228 3.483843 9.242656 54 Au 13.498638 13.289019 3.824946 55 S 15.596518 13.721767 4.816611 56 Au 15.096018 14.133718 7.067795 57 Au 13.954035 12.714304 10.281688 58 S 14.772716 14.702711 9.311168 59 Au 5.404338 11.339225 3.752245 60 S 3.971163 12.954545 4.702047 61 Au 3.805093 12.309904 6.944809 62 Au 5.615628 12.035139 10.169801 63 S 3.482858 11.743491 9.193312 64 Au 10.000045 10.038581 7.020489 65 C 2.841545 8.529857 3.640145 66 C 6.940944 3.537175 3.547261 67 C 2.969235 8.259697 10.348326 68 C 7.060183 3.295326 10.221326 69 C 2.361536 13.037082 9.846496 70 C 2.300107 12.683170 4.007432 71 C 7.681412 10.864045 1.427450 72 C 7.612941 10.883260 12.513927 73 C 5.617562 15.865394 10.275234 74 C 11.988941 16.905734 10.453917 75 C 12.291344 16.953069 3.747370 76 C 5.948577 15.904610 3.564861 77 C 11.977877 11.502150 1.501665 78 C 16.245460 15.316031 4.169817 79 C 16.443042 15.019049 9.991089 80 C 11.922863 11.536115 12.586409 81 C 17.273155 10.796726 10.339839 82 C 14.940594 4.803977 10.438747 83 C 14.889469 4.553425 3.761503 84 C 17.192012 10.577915 3.634002 85 C 10.452853 7.563277 1.489169 86 C 11.508363 1.997760 4.040474 87 C 11.122027 1.894914 9.923092 88 C 10.379955 7.547081 12.480060 89 H 2.431427 7.719460 3.023764 90 H 3.483940 9.178858 3.030612 91 H 2.018108 9.115467 4.071018 92 H 6.298568 3.371320 4.420468 93 H 7.891387 3.001407 3.678934 94 H 6.429004 3.202428 2.634914 95 H 2.530278 7.785949 11.236599 96 H 2.699120 7.687786 9.452701 97 H 2.619283 9.297162 10.250404 98 H 7.819735 2.596385 9.848296 99 H 6.174681 2.743245 10.562475 100 H 7.473106 3.888462 11.045173 101 H 2.340824 12.961745 10.941917 102 H 1.366249 12.807611 9.441530 103 H 2.673799 14.041838 9.536743 104 H 1.893313 11.705340 4.289475 105 H 2.370149 12.766896 2.916162 106 H 1.662934 13.489947 4.394224 107 H 7.088301 10.785095 0.504059 108 H 8.691196 10.472025 1.253474 109 H 7.740506 11.911135 1.752811 110 H 8.580852 10.861370 13.034305 111 H 7.428066 9.910215 12.040267 112 H 6.813906 11.119477 13.229304 113 H 5.918411 15.209360 11.099023 114 H 4.647047 15.540726 9.880630 115 H 5.556961 16.905155 10.623335 116 H 11.628649 17.448263 9.571571 117 H 13.061828 16.691813 10.350679 118 H 11.800307 17.501412 11.356936 119 H 12.011180 17.958167 3.404453 120 H 12.208928 16.237076 2.921828 121 H 13.320981 16.960233 4.127604 122 H 4.993873 15.369555 3.669154 123 H 5.946154 16.531643 2.663559 124 H 6.121646 16.527191 4.450604 125 H 12.912175 11.823492 1.028439 126 H 11.178990 11.449903 0.749929 127 H 12.107016 10.522833 1.975446 128 H 16.282720 15.263304 3.071909 129 H 17.265520 15.408597 4.570767 130 H 15.630036 16.167065 4.489215 131 H 16.756533 16.001906 9.613395 132 H 17.159929 14.250468 9.682509 133 H 16.366399 15.052446 11.085229 134 H 11.115212 10.818654 12.777454 135 H 11.499797 12.486799 12.235310 136 H 12.504989 11.694437 13.507824 137 H 17.489189 11.811258 9.983149 138 H 18.198742 10.311676 10.679393 139 H 16.546130 10.841367 11.159418 140 H 15.206220 4.628069 9.387740 141 H 14.284787 3.996850 10.792155 142 H 15.848828 4.852896 11.052628 143 H 14.758631 3.562957 4.218487 144 H 15.815571 4.566817 3.173132 145 H 14.031489 4.789265 3.119377 146 H 17.208921 11.669848 3.764695 147 H 17.744470 10.288619 2.729555 148 H 17.636968 10.092239 4.512028 149 H 10.785256 7.034506 0.582659 150 H 10.333663 8.632082 1.270968 151 H 9.500106 7.146892 1.840125 152 H 11.089009 1.763750 3.052230 153 H 11.454491 1.109188 4.682534 154 H 12.545158 2.339075 3.936948 155 H 11.620232 1.742202 10.891466 156 H 11.419580 1.097446 9.229966 157 H 10.033918 1.902415 10.063135 158 H 11.320136 7.864126 12.010455 159 H 10.567432 6.744702 13.205624 160 H 9.918530 8.404527 12.991431 ---------------------------------------------------------------------- Energy is -20.799372980 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.890 4.544 Dihedral: 7 39 9 40 -6.547 -5.496 Dihedral: 40 9 31 10 6.183 5.258 Dihedral: 10 31 23 28 -6.679 -5.341 Dihedral: 28 23 12 14 5.989 4.829 Dihedral: 14 12 6 13 -6.527 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 58 -18978.9817830 -0.0007632 0.003581 0.033486 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.598758Ha -20.4163478Ha 1.44E-02 54.1m 1 Ef -18978.592803Ha -20.4103928Ha 1.12E-02 54.2m 2 Ef -18978.600319Ha -20.4179092Ha 2.40E-03 54.2m 3 Ef -18978.599715Ha -20.4173054Ha 1.14E-03 54.3m 4 Ef -18978.599609Ha -20.4171989Ha 7.18E-04 54.3m 5 Ef -18978.599583Ha -20.4171725Ha 4.74E-04 54.3m 6 Ef -18978.599590Ha -20.4171795Ha 9.07E-05 54.4m 7 Ef -18978.599609Ha -20.4171987Ha 3.83E-05 54.4m 8 Ef -18978.599613Ha -20.4172030Ha 1.90E-05 54.5m 9 Ef -18978.599615Ha -20.4172045Ha 1.05E-05 54.5m 10 Ef -18978.599615Ha -20.4172053Ha 6.23E-06 54.6m 11 Ef -18978.599616Ha -20.4172061Ha 2.46E-06 54.6m 12 Ef -18978.599616Ha -20.4172064Ha 1.18E-06 54.7m 13 Ef -18978.599617Ha -20.4172066Ha 7.25E-07 54.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16995Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11107Ha -3.022eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.872399 21.343786 17.766398 0.000990 0.001089 -0.000229 df S 14.523960 23.119236 21.319706 -0.000709 -0.000806 0.001096 df Au 15.880640 18.538078 8.671863 0.001236 -0.001036 -0.000282 df S 12.966133 18.552304 5.085904 -0.000779 0.000575 -0.001246 df Au 18.030495 24.303267 13.261698 0.000234 -0.001069 0.000420 df Au 21.851331 26.643400 16.337064 0.004377 0.007383 0.000500 df Au 13.649352 25.290428 10.176427 -0.006675 0.005637 -0.000406 df Au 14.687445 15.511136 13.187389 0.000386 0.000987 0.000328 df Au 10.700859 17.559875 16.248321 -0.008799 -0.000877 0.001030 df Au 16.017652 11.217575 10.115183 -0.001036 -0.008531 0.000275 df Au 23.296468 22.474899 13.305676 -0.000097 -0.000521 0.000041 df Au 27.391818 20.319453 15.524942 -0.007247 -0.000102 0.002075 df Au 22.025232 26.924658 11.083046 -0.002310 -0.007241 -0.000621 df Au 27.109614 20.213295 10.269892 0.008301 0.002870 -0.000449 df Au 13.624008 20.907343 13.219056 0.000763 -0.000313 -0.000708 df S 9.051085 15.694636 20.025552 0.000289 0.000813 -0.000126 df S 29.171359 19.047419 6.413331 -0.000465 0.001833 -0.000141 df Au 23.958064 16.998623 13.311712 -0.001207 -0.000863 -0.000648 df Au 21.867743 19.531995 17.826285 -0.001920 -0.000033 -0.000034 df S 24.650807 20.418458 21.417685 0.000221 0.000299 0.002017 df Au 20.081394 21.837986 8.751722 0.000548 0.001390 -0.001551 df S 21.701346 24.161486 5.137613 0.001141 -0.001060 -0.000427 df Au 24.051693 12.505995 16.360074 0.004402 -0.007916 -0.000395 df S 21.150805 31.212181 9.728136 -0.000446 0.000171 0.000729 df S 21.011504 28.919498 20.157481 0.000481 -0.000012 0.000628 df Au 19.784491 13.390679 13.255999 -0.000460 0.000520 0.000196 df S 26.486521 12.042812 20.157078 -0.000357 -0.001139 0.000548 df Au 24.311269 12.261581 11.111159 -0.005630 0.007005 -0.000239 df S 28.448291 10.845502 9.730512 -0.000121 -0.000015 0.000190 df S 31.442281 18.607941 16.823138 0.000009 -0.000198 -0.001676 df Au 15.856759 10.862002 15.343466 0.004178 0.007543 -0.000308 df S 12.363820 8.200555 16.644026 -0.000719 -0.000312 -0.000261 df S 13.883246 10.057682 6.290646 0.001346 0.000025 -0.000414 df S 13.751158 27.685465 6.341972 -0.000649 -0.000548 -0.000028 df Au 17.826480 16.072452 17.742495 0.001005 0.000737 0.000027 df S 17.355560 13.101275 21.236817 0.000590 -0.000367 0.001338 df Au 20.775127 16.517377 8.757636 -0.001199 0.000161 -0.000361 df S 22.209806 13.919682 5.218425 -0.000564 -0.000459 -0.001180 df Au 13.400066 25.549738 15.422442 0.004311 -0.005999 0.001545 df Au 10.410145 17.575455 10.982207 0.008481 0.002311 -0.001715 df S 7.081477 14.739035 9.552708 -0.000820 -0.000391 0.000095 df S 12.861060 29.875271 16.788338 -0.000376 -0.000248 -0.000509 df Au 10.658684 11.894931 18.386145 0.000076 0.000030 -0.000261 df Au 10.426598 12.379601 7.857366 -0.000594 0.000158 0.000520 df Au 16.910292 29.468479 18.542758 0.000279 -0.000069 -0.000468 df Au 17.460444 29.512167 7.969126 0.000214 0.000031 0.000448 df Au 29.031066 15.287454 18.511238 -0.000134 0.000118 0.000253 df Au 28.824822 14.890295 7.978604 0.000118 -0.000774 0.000762 df Au 21.023740 10.109343 7.220101 0.000379 -0.000509 0.000196 df S 19.720553 6.229355 8.997207 -0.000613 0.000530 -0.000013 df Au 20.935754 6.599857 13.226373 0.000265 -0.001809 -0.000993 df Au 19.667897 9.869159 19.206910 -0.001356 -0.000090 -0.000417 df S 22.177667 6.589980 17.475981 0.001013 0.000649 0.000480 df Au 25.516396 25.107692 7.232351 0.000567 0.000566 0.000089 df S 29.465044 25.925837 9.092901 -0.002163 -0.003450 -0.000121 df Au 28.525481 26.709211 13.358010 0.000610 0.001216 0.001416 df Au 26.376183 24.023071 19.427594 0.000977 0.000011 -0.000478 df S 27.914885 27.779525 17.602332 0.000211 -0.000490 -0.000914 df Au 10.209951 21.423585 7.090584 -0.000277 -0.000450 0.000388 df S 7.506588 24.478342 8.874468 -0.000121 -0.000022 -0.000988 df Au 7.195768 23.261721 13.122297 -0.001468 0.000594 -0.000185 df Au 10.612760 22.742277 19.218131 0.000754 0.000865 -0.000212 df S 6.585306 22.190270 17.380420 0.000117 -0.000846 0.000778 df Au 18.895018 18.963037 13.262188 -0.000204 -0.000347 0.000874 df C 5.368490 16.127782 6.874013 -0.000190 0.000097 0.000410 df C 13.111756 6.686559 6.698636 0.000214 -0.000973 -0.000305 df C 5.607728 15.601335 19.558932 -0.000240 0.000722 0.000303 df C 13.347882 6.226098 19.320168 -0.000129 -0.000321 -0.000212 df C 4.473093 24.646579 18.606446 0.001526 -0.001488 -0.000285 df C 4.346508 23.954398 7.573433 0.002426 0.000173 0.000873 df C 14.519910 20.534942 2.705574 -0.001352 -0.002289 0.000909 df C 14.383481 20.558987 23.640919 -0.000348 0.002533 -0.000704 df C 10.610164 29.977955 19.426117 -0.000069 0.000564 -0.000371 df C 22.651980 31.954195 19.759778 0.000396 -0.000525 0.000071 df C 23.232344 32.032845 7.075202 -0.000153 0.000211 0.000535 df C 11.244408 30.060977 6.730765 -0.000294 -0.000409 -0.000392 df C 22.642080 21.732897 2.849318 0.000496 0.000794 0.000334 df C 30.685747 28.950967 7.881108 -0.000387 -0.000992 -0.000072 df C 31.076018 28.367048 18.878446 -0.002499 -0.000438 -0.000463 df C 22.525223 21.801712 23.775810 0.001993 -0.001729 -0.001116 df C 32.640035 20.410076 19.544692 0.000642 0.000184 0.000516 df C 28.242875 9.078353 19.732264 -0.000813 -0.000043 0.000181 df C 28.130437 8.601917 7.103417 -0.000088 -0.000415 0.000162 df C 32.491161 19.982124 6.861088 -0.000077 0.000366 -0.000433 df C 19.742500 14.295246 2.820558 0.003178 0.000145 0.001014 df C 21.758559 3.781390 7.638097 -0.001571 0.001539 0.002055 df C 21.004663 3.583150 18.751272 0.000576 0.001876 -0.001730 df C 19.622382 14.263986 23.577609 -0.002163 -0.001683 -0.001004 df H 4.599628 14.587083 5.719933 0.000586 0.000143 0.000036 df H 6.588665 17.341021 5.718360 -0.000351 0.000021 -0.000715 df H 3.815885 17.242072 7.681205 -0.000039 -0.000408 0.000621 df H 11.907787 6.384492 8.354789 -0.000650 -0.000304 -0.000044 df H 14.908239 5.675532 6.940690 0.001004 0.000092 0.000621 df H 12.132709 6.053806 4.983611 -0.000127 -0.000001 0.000223 df H 4.781129 14.694637 21.229441 0.000561 -0.000161 -0.000594 df H 5.107411 14.529575 17.861384 -0.000285 -0.000762 0.000416 df H 4.949112 17.561946 19.381519 -0.000119 0.001159 -0.000523 df H 14.780721 4.906204 18.611606 0.000511 0.000480 -0.000258 df H 11.678616 5.188330 19.978384 -0.000162 0.000885 -0.000458 df H 14.138174 7.352749 20.865488 -0.000549 -0.000566 0.000354 df H 4.429710 24.490938 20.675304 -0.000486 -0.000432 0.000557 df H 2.587685 24.230436 17.843463 -0.000151 -0.001726 -0.000151 df H 5.067596 26.549540 18.032479 0.000076 0.001655 -0.001078 df H 3.583460 22.100695 8.095032 -0.000626 -0.000817 0.000251 df H 4.480677 24.122520 5.513341 0.000194 0.000591 0.000919 df H 3.133246 25.469678 8.304886 0.000888 0.001021 -0.000411 df H 13.402311 20.411337 0.960317 -0.000418 -0.000664 -0.000650 df H 16.423263 19.780709 2.382547 0.000131 0.000014 0.000134 df H 14.638663 22.503210 3.343539 -0.001390 0.000744 0.000572 df H 16.214697 20.512389 24.613784 -0.000115 -0.000217 -0.000223 df H 14.029997 18.732710 22.729510 0.000578 -0.000155 -0.000656 df H 12.874516 21.004513 24.993116 -0.000565 0.001278 -0.000190 df H 11.177723 28.727680 20.972549 -0.000512 0.000726 -0.000014 df H 8.778333 29.367113 18.675445 0.000557 -0.000621 -0.000405 df H 10.500543 31.937922 20.094164 0.000460 -0.000089 -0.000088 df H 21.974142 32.966545 18.086563 -0.000520 0.000840 0.000347 df H 24.678075 31.546684 19.572910 0.000857 -0.000402 -0.000425 df H 22.287070 33.085825 21.457389 -0.000252 -0.000589 -0.000634 df H 22.698867 33.926257 6.419456 -0.000305 -0.000330 0.000283 df H 23.081314 30.674186 5.521493 0.000170 0.000836 -0.000378 df H 25.176831 32.049246 7.794349 0.000163 -0.000467 0.000036 df H 9.443956 29.045961 6.918775 -0.000522 -0.000461 0.000876 df H 11.244104 31.256232 5.037079 0.000321 -0.000196 0.000508 df H 11.571937 31.223909 8.410506 0.000126 0.000437 -0.000260 df H 24.396402 22.355476 1.949305 -0.001064 0.001713 0.001745 df H 21.129197 21.620338 1.439408 0.001193 0.000218 0.001187 df H 22.900135 19.889578 3.750979 -0.002284 -0.000222 -0.000969 df H 30.763319 28.837270 5.807263 0.000576 0.000121 -0.001859 df H 32.612585 29.142241 8.638506 0.002047 -0.001574 0.000603 df H 29.514611 30.560192 8.474242 -0.001313 0.002471 0.000946 df H 31.681582 30.218729 18.164252 -0.001008 0.000738 0.000346 df H 32.427841 26.907680 18.303624 0.000585 -0.000258 -0.000516 df H 30.926763 28.441239 20.944770 -0.000172 0.000362 -0.000075 df H 21.008427 20.434739 24.136212 -0.000054 -0.000233 -0.000256 df H 21.720331 23.586540 23.093314 0.001013 0.001295 -0.000918 df H 23.615707 22.123936 25.515838 0.000570 -0.000242 0.001094 df H 33.052593 22.327262 18.875372 -0.000522 0.000035 -0.000254 df H 34.381744 19.487066 20.190872 -0.000200 -0.000517 -0.000384 df H 31.258927 20.495736 21.084312 0.000368 0.000240 0.000511 df H 28.749719 8.770480 17.747119 0.000242 -0.000420 -0.000693 df H 27.004573 7.549033 20.384939 -0.000643 -0.000013 0.000656 df H 29.953637 9.175679 20.896672 -0.000102 0.000529 -0.000723 df H 27.874034 6.730746 7.961192 0.000462 0.000244 0.000614 df H 29.883669 8.634696 5.999872 -0.000478 0.000520 0.000157 df H 26.516718 9.059651 5.888025 0.000399 -0.000334 -0.000421 df H 32.521627 22.044236 7.100004 -0.000430 0.000800 0.000442 df H 33.541728 19.427490 5.162075 0.000173 -0.000006 0.000428 df H 33.317162 19.069807 8.525884 0.000634 -0.000571 -0.000154 df H 20.347694 13.285595 1.108797 0.000384 -0.000331 -0.001039 df H 19.535954 16.317295 2.412292 -0.000111 0.000404 0.000143 df H 17.944557 13.522563 3.501109 0.000631 -0.001590 0.001077 df H 20.983441 3.345382 5.763568 -0.001057 0.000027 0.000533 df H 21.646557 2.094896 8.841045 -0.000675 -0.000674 0.000308 df H 23.719956 4.425147 7.454959 0.001209 0.000881 -0.001433 df H 21.932440 3.299133 20.586808 0.001145 -0.000307 -0.000043 df H 21.583974 2.069505 17.454931 0.001244 -0.000517 -0.000916 df H 18.945947 3.596213 19.003722 -0.001965 0.000558 0.001626 df H 21.393142 14.851745 22.676340 -0.000263 0.000621 -0.000921 df H 19.975670 12.749021 24.949687 -0.000417 -0.000706 -0.000110 df H 18.751814 15.889093 24.530261 0.000416 0.000079 0.000118 df binding energy -20.8002442Ha -566.00368eV -13052.611kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.0780730Ha Electrostatic = -3.9992981Ha Exchange-correlation = 7.3542422Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3830376Ha ===================== Total DFT-D energy = -18978.9826542Ha Total Energy Binding E Time Iter Ef -18978.982654Ha -20.8002442Ha 54.9m 15 Df binding energy extrapolated to T=0K -20.8002442 Ha -566.00368 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 59 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.928489 11.294645 9.401573 2 S 7.685748 12.234173 11.281903 3 Au 8.403673 9.809928 4.588952 4 S 6.861382 9.817456 2.691344 5 Au 9.541327 12.860735 7.017789 6 Au 11.563226 14.099080 8.645202 7 Au 7.222926 13.383118 5.385133 8 Au 7.772261 8.208140 6.978466 9 Au 5.662650 9.292286 8.598241 10 Au 8.476176 5.936085 5.352725 11 Au 12.327960 11.893205 7.041061 12 Au 14.495126 10.752592 8.215446 13 Au 11.655251 14.247916 5.864895 14 Au 14.345790 10.696415 5.434593 15 Au 7.209514 11.063689 6.995223 16 S 4.789628 8.305244 10.597066 17 S 15.436818 10.079460 3.393789 18 Au 12.678062 8.995284 7.044255 19 Au 11.571911 10.335886 9.433264 20 S 13.044646 10.804983 11.333751 21 Au 10.626616 11.556164 4.631212 22 S 11.483858 12.785708 2.718708 23 Au 12.727608 6.617887 8.657378 24 S 11.192524 16.516775 5.147908 25 S 11.118809 15.303540 10.666880 26 Au 10.469502 7.086042 7.014772 27 S 14.016063 6.372781 10.666666 28 Au 12.864970 6.488549 5.879772 29 S 15.054187 5.739193 5.149165 30 S 16.638538 9.846898 8.902421 31 Au 8.391035 5.747924 8.119412 32 S 6.542652 4.339547 8.807639 33 S 7.346697 5.322296 3.328867 34 S 7.276799 14.650517 3.356027 35 Au 9.433367 8.505175 9.388924 36 S 9.184167 6.932896 11.238040 37 Au 10.993724 8.740619 4.634341 38 S 11.752923 7.365978 2.761472 39 Au 7.091009 13.520339 8.161205 40 Au 5.508811 9.300530 5.811534 41 S 3.747356 7.799562 5.055076 42 S 6.805780 15.809313 8.884006 43 Au 5.640332 6.294526 9.729529 44 Au 5.517518 6.551003 4.157939 45 Au 8.948541 15.594048 9.812405 46 Au 9.239669 15.617166 4.217080 47 Au 15.362578 8.089772 9.795725 48 Au 15.253439 7.879605 4.222095 49 Au 11.125284 5.349634 3.820713 50 S 10.435667 3.296433 4.761117 51 Au 11.078724 3.492494 6.999095 52 Au 10.407803 5.222534 10.163859 53 S 11.735916 3.487267 9.247891 54 Au 13.502696 13.286418 3.827195 55 S 15.592230 13.719362 4.811756 56 Au 15.095035 14.133906 7.068754 57 Au 13.957675 12.712462 10.280640 58 S 14.771921 14.700292 9.314753 59 Au 5.402873 11.336873 3.752176 60 S 3.972315 12.953381 4.696166 61 Au 3.807837 12.309573 6.944021 62 Au 5.616031 12.034695 10.169797 63 S 3.484794 11.742585 9.197322 64 Au 9.998813 10.034807 7.018048 65 C 2.840883 8.534455 3.637571 66 C 6.938443 3.538375 3.544765 67 C 2.967482 8.255871 10.350141 68 C 7.063395 3.294709 10.223792 69 C 2.367059 13.042408 9.846107 70 C 2.300073 12.676122 4.007688 71 C 7.683606 10.866624 1.431728 72 C 7.611410 10.879347 12.510236 73 C 5.614657 15.863651 10.279858 74 C 11.986911 16.909432 10.456424 75 C 12.294027 16.951051 3.744036 76 C 5.950285 15.907584 3.561767 77 C 11.981673 11.500554 1.507794 78 C 16.238198 15.320192 4.170503 79 C 16.444721 15.011196 9.990043 80 C 11.919835 11.536969 12.581617 81 C 17.272363 10.800547 10.342606 82 C 14.945486 4.804057 10.441865 83 C 14.885986 4.551939 3.758966 84 C 17.193582 10.574085 3.630732 85 C 10.447281 7.564718 1.492575 86 C 11.514134 2.001025 4.041907 87 C 11.115189 1.896121 9.922746 88 C 10.383717 7.548176 12.476733 89 H 2.434018 7.719152 3.026858 90 H 3.486571 9.176473 3.026026 91 H 2.019279 9.124112 4.064718 92 H 6.301330 3.378528 4.421164 93 H 7.889100 3.003362 3.672855 94 H 6.420353 3.203536 2.637214 95 H 2.530065 7.776067 11.234136 96 H 2.702726 7.688720 9.451837 97 H 2.618957 9.293382 10.256258 98 H 7.821621 2.596251 9.848838 99 H 6.180057 2.745546 10.572105 100 H 7.481599 3.890907 11.041541 101 H 2.344101 12.960046 10.940900 102 H 1.369344 12.822195 9.442354 103 H 2.681656 14.049411 9.542377 104 H 1.896285 11.695184 4.283707 105 H 2.371072 12.765088 2.917534 106 H 1.658042 13.477973 4.394757 107 H 7.092198 10.801214 0.508178 108 H 8.690816 10.467500 1.260789 109 H 7.746447 11.908186 1.769324 110 H 8.580448 10.854689 13.025054 111 H 7.424355 9.912923 12.027939 112 H 6.812900 11.115110 13.225787 113 H 5.914996 15.202034 11.098195 114 H 4.645294 15.540407 9.882620 115 H 5.556648 16.900821 10.633374 116 H 11.628215 17.445144 9.570997 117 H 13.059075 16.693786 10.357538 118 H 11.793810 17.508265 11.354761 119 H 12.011723 17.953002 3.397030 120 H 12.214105 16.232080 2.921849 121 H 13.323005 16.959731 4.124592 122 H 4.997526 15.370460 3.661258 123 H 5.950124 16.540086 2.665507 124 H 6.123605 16.522981 4.450648 125 H 12.910020 11.830008 1.031528 126 H 11.181089 11.440990 0.761702 127 H 12.118230 10.525111 1.984933 128 H 16.279247 15.260026 3.073071 129 H 17.257837 15.421410 4.571301 130 H 15.618460 16.171757 4.484376 131 H 16.765171 15.991063 9.612108 132 H 17.160074 14.238931 9.685860 133 H 16.365738 15.050456 11.083495 134 H 11.117181 10.813598 12.772333 135 H 11.493904 12.481459 12.220455 136 H 12.496894 11.707483 13.502400 137 H 17.490679 11.815078 9.988416 138 H 18.194036 10.312111 10.684549 139 H 16.541512 10.845876 11.157338 140 H 15.213696 4.641138 9.391371 141 H 14.290205 3.994776 10.787245 142 H 15.850782 4.855560 11.058042 143 H 14.750303 3.561758 4.212881 144 H 15.813756 4.569284 3.174996 145 H 14.032043 4.794161 3.115808 146 H 17.209704 11.665307 3.757160 147 H 17.749518 10.280585 2.731652 148 H 17.630683 10.091307 4.511704 149 H 10.767536 7.030434 0.586750 150 H 10.337982 8.634741 1.276530 151 H 9.495851 7.155832 1.852707 152 H 11.103959 1.770300 3.049949 153 H 11.454865 1.108571 4.678480 154 H 12.552060 2.341687 3.944995 155 H 11.606148 1.745826 10.894069 156 H 11.421747 1.095135 9.236752 157 H 10.025764 1.903034 10.056336 158 H 11.320763 7.859205 11.999803 159 H 10.570669 6.746491 13.202806 160 H 9.923033 8.408146 12.980855 ---------------------------------------------------------------------- Energy is -20.800244198 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.960 4.544 Dihedral: 7 39 9 40 -6.546 -5.496 Dihedral: 40 9 31 10 6.182 5.258 Dihedral: 10 31 23 28 -6.655 -5.341 Dihedral: 28 23 12 14 6.033 4.829 Dihedral: 14 12 6 13 -6.536 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 59 -18978.9826542 -0.0008712 0.003450 0.045103 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.599349Ha -20.4169389Ha 1.44E-02 55.0m 1 Ef -18978.593618Ha -20.4112080Ha 1.12E-02 55.1m 2 Ef -18978.601169Ha -20.4187589Ha 2.40E-03 55.1m 3 Ef -18978.600550Ha -20.4181401Ha 1.16E-03 55.2m 4 Ef -18978.600446Ha -20.4180363Ha 7.61E-04 55.2m 5 Ef -18978.600413Ha -20.4180028Ha 4.93E-04 55.3m 6 Ef -18978.600416Ha -20.4180062Ha 9.04E-05 55.3m 7 Ef -18978.600435Ha -20.4180249Ha 3.77E-05 55.4m 8 Ef -18978.600439Ha -20.4180292Ha 1.88E-05 55.4m 9 Ef -18978.600441Ha -20.4180306Ha 1.05E-05 55.5m 10 Ef -18978.600441Ha -20.4180313Ha 6.13E-06 55.5m 11 Ef -18978.600442Ha -20.4180320Ha 2.47E-06 55.6m 12 Ef -18978.600442Ha -20.4180323Ha 1.22E-06 55.6m 13 Ef -18978.600443Ha -20.4180325Ha 7.52E-07 55.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17016Ha -4.630eV Energy of Lowest Unoccupied Molecular Orbital: -0.11116Ha -3.025eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.877082 21.346430 17.764779 0.000955 0.001113 -0.000402 df S 14.525298 23.124973 21.316321 -0.000735 -0.000508 0.000632 df Au 15.871838 18.535298 8.672435 0.000796 -0.000790 -0.000273 df S 12.953365 18.545413 5.088726 -0.001472 0.000257 -0.000178 df Au 18.033166 24.294796 13.265521 0.000380 -0.001392 0.000445 df Au 21.846100 26.647797 16.336959 0.004296 0.007333 0.000169 df Au 13.658399 25.294672 10.174458 -0.006525 0.005540 -0.000279 df Au 14.688147 15.508918 13.186477 0.000480 0.001002 0.000241 df Au 10.703477 17.560049 16.254090 -0.008736 -0.000741 0.000784 df Au 16.012627 11.213702 10.115582 -0.001084 -0.008595 0.000506 df Au 23.292711 22.472043 13.299464 -0.000414 -0.000612 -0.000240 df Au 27.394323 20.315989 15.515279 -0.007169 -0.000403 0.002065 df Au 22.015422 26.929590 11.087472 -0.002542 -0.007270 -0.000418 df Au 27.107389 20.209397 10.261164 0.008263 0.002888 -0.000356 df Au 13.626615 20.911165 13.218302 0.001044 -0.000252 -0.000891 df S 9.050956 15.683991 20.032251 0.000118 0.000412 -0.000024 df S 29.172045 19.032753 6.405723 -0.000387 0.001353 0.000093 df Au 23.961174 16.996110 13.312939 -0.000846 -0.000887 -0.000603 df Au 21.873197 19.523415 17.828213 -0.001830 -0.000069 0.000137 df S 24.665947 20.415268 21.414815 0.001173 0.000209 0.001077 df Au 20.073451 21.837159 8.755636 0.000618 0.001688 -0.001413 df S 21.693327 24.157236 5.147199 0.000393 -0.001471 -0.000466 df Au 24.055488 12.507478 16.368833 0.004403 -0.007900 -0.000442 df S 21.152098 31.217553 9.721742 -0.000722 0.000198 0.000701 df S 21.003812 28.923484 20.162624 -0.000004 0.000088 0.000579 df Au 19.784323 13.383828 13.257334 -0.000301 0.000587 0.000051 df S 26.492891 12.042982 20.167775 0.000099 -0.001430 0.000476 df Au 24.319498 12.261568 11.120921 -0.005207 0.007230 -0.000146 df S 28.445056 10.836206 9.727975 -0.000413 -0.000121 -0.000088 df S 31.441532 18.609403 16.828475 -0.000482 -0.000576 -0.001473 df Au 15.842822 10.855365 15.340537 0.003602 0.007132 -0.000136 df S 12.357536 8.192600 16.647542 -0.000695 0.000109 -0.000371 df S 13.872834 10.065212 6.287340 0.000846 -0.000093 -0.000204 df S 13.757208 27.688718 6.335887 -0.000541 -0.000392 0.000185 df Au 17.818508 16.078501 17.740366 0.000806 0.001011 -0.000036 df S 17.348092 13.102977 21.234099 0.000148 -0.000415 0.001096 df Au 20.782117 16.518960 8.754368 -0.000846 0.000212 -0.000516 df S 22.217015 13.913734 5.219229 0.000084 -0.000740 -0.000418 df Au 13.406357 25.559618 15.420298 0.004429 -0.005918 0.001589 df Au 10.407890 17.574215 10.990440 0.008369 0.001985 -0.001751 df S 7.076695 14.751616 9.550852 -0.000567 -0.000184 -0.000100 df S 12.857095 29.882688 16.796379 -0.000091 -0.000216 -0.000469 df Au 10.659992 11.887930 18.389623 0.000269 -0.000089 -0.000300 df Au 10.422546 12.392136 7.857031 -0.000486 0.000388 0.000470 df Au 16.905075 29.468831 18.547603 0.000293 -0.000220 -0.000493 df Au 17.467094 29.511436 7.962237 0.000391 -0.000082 0.000431 df Au 29.029668 15.292724 18.515190 -0.000058 0.000428 -0.000042 df Au 28.820224 14.879851 7.973990 -0.000103 -0.000794 0.000619 df Au 21.030563 10.109122 7.226992 0.000518 -0.000743 0.000420 df S 19.717280 6.232664 8.991343 -0.001036 0.001240 -0.000680 df Au 20.934144 6.606717 13.226730 0.000309 -0.001776 -0.001007 df Au 19.663333 9.871713 19.202233 -0.000839 -0.000569 -0.000705 df S 22.174660 6.597160 17.484025 0.000821 0.001671 0.001351 df Au 25.516575 25.105882 7.242228 0.001917 0.000718 0.000670 df S 29.462190 25.923190 9.085004 -0.003091 -0.003932 -0.001562 df Au 28.523018 26.707496 13.356390 0.000703 0.001287 0.001321 df Au 26.384819 24.016668 19.420048 0.001277 -0.000032 -0.000726 df S 27.911412 27.778173 17.607209 -0.000583 -0.000764 0.000059 df Au 10.204889 21.416538 7.096769 -0.000386 -0.000655 0.000608 df S 7.509133 24.478819 8.868418 0.000745 -0.000031 -0.001858 df Au 7.200099 23.260694 13.122164 -0.001468 0.000657 -0.000159 df Au 10.615828 22.746105 19.211243 0.000499 0.000910 -0.000374 df S 6.588095 22.186483 17.385773 0.000821 -0.001532 0.001733 df Au 18.893319 18.958342 13.257514 -0.000415 -0.000165 0.000669 df C 5.368259 16.135569 6.865746 -0.000708 0.000497 -0.000186 df C 13.104323 6.693247 6.693833 0.000108 -0.001717 -0.000322 df C 5.606636 15.590720 19.562528 -0.001374 0.000611 0.000250 df C 13.356489 6.226480 19.326099 -0.000017 -0.000640 0.000086 df C 4.485983 24.657517 18.607519 0.001195 -0.001373 -0.000470 df C 4.346678 23.938674 7.571419 0.001647 0.000186 0.000930 df C 14.521997 20.542772 2.717657 -0.000539 -0.001254 -0.000718 df C 14.376270 20.550714 23.629954 -0.000268 0.001141 0.000625 df C 10.604830 29.971660 19.436124 -0.000496 0.000688 0.000120 df C 22.644690 31.961034 19.764554 0.000919 0.000563 0.000069 df C 23.238023 32.026953 7.067333 0.000084 0.000440 0.000156 df C 11.250988 30.066974 6.725141 -0.001019 0.000346 -0.000300 df C 22.652553 21.732310 2.863176 0.000211 0.000539 0.000044 df C 30.668549 28.957454 7.881056 0.000007 -0.000671 0.000170 df C 31.079935 28.349713 18.878319 -0.002059 -0.000266 -0.000577 df C 22.520623 21.806374 23.763239 0.001015 -0.001051 0.000279 df C 32.636025 20.416451 19.550370 0.000970 0.000511 0.000924 df C 28.256824 9.083231 19.738468 -0.000280 -0.001332 0.000247 df C 28.123915 8.600657 7.095699 -0.000079 -0.000808 -0.000179 df C 32.492759 19.970812 6.854672 0.001155 0.000698 -0.000353 df C 19.729408 14.295683 2.832207 0.001925 0.000349 -0.000298 df C 21.771333 3.789897 7.639528 -0.001320 0.001168 0.001726 df C 20.990725 3.587552 18.751862 0.000524 0.001179 -0.001280 df C 19.632511 14.263955 23.566821 -0.001039 -0.000864 0.000370 df H 4.601376 14.587124 5.722447 0.000931 0.000097 0.000344 df H 6.598326 17.334188 5.708593 -0.000460 -0.000408 -0.000240 df H 3.820089 17.260992 7.664224 0.000169 -0.000350 0.000593 df H 11.914558 6.402195 8.359298 -0.000099 0.000384 -0.000563 df H 14.901236 5.683252 6.925678 0.000657 0.000315 0.000583 df H 12.112366 6.057119 4.988544 0.000023 -0.000096 0.000439 df H 4.778910 14.671933 21.224233 0.000721 0.000005 -0.000849 df H 5.119305 14.531996 17.856137 0.000344 -0.000287 0.000951 df H 4.949849 17.550961 19.395962 0.000174 0.000651 -0.000512 df H 14.784223 4.905295 18.612221 0.000376 0.000740 -0.000175 df H 11.692661 5.192105 20.002113 -0.000079 0.000877 -0.000434 df H 14.159949 7.361768 20.857088 -0.000614 -0.000575 0.000040 df H 4.438089 24.489470 20.674392 -0.000407 -0.000686 0.000161 df H 2.596367 24.265846 17.843416 -0.000215 -0.001242 0.000203 df H 5.096756 26.558544 18.044487 -0.000062 0.001780 -0.001076 df H 3.601402 22.075408 8.083033 -0.000593 -0.000778 0.000211 df H 4.484248 24.117152 5.513128 0.000455 0.000625 0.001208 df H 3.119133 25.439208 8.307267 0.000833 0.000860 -0.000650 df H 13.408132 20.449361 0.969491 -0.000134 -0.000415 -0.000546 df H 16.418903 19.774336 2.398948 -0.000284 -0.000085 0.000489 df H 14.648842 22.497105 3.388642 -0.001781 0.000030 0.000848 df H 16.209208 20.492458 24.595603 -0.000393 -0.000010 -0.000544 df H 14.012199 18.741799 22.694221 0.000542 0.000820 -0.001009 df H 12.869447 20.996005 24.983038 -0.000420 0.001311 -0.000413 df H 11.173284 28.707260 20.969606 -0.000478 0.000756 -0.000317 df H 8.774343 29.366713 18.679094 0.000747 -0.000621 -0.000429 df H 10.497532 31.926412 20.118357 0.000491 -0.000162 -0.000113 df H 21.971241 32.955209 18.081555 -0.000483 0.000118 0.000857 df H 24.669375 31.551037 19.588409 0.000248 -0.000427 -0.000349 df H 22.271723 33.101909 21.452669 -0.000066 -0.000659 -0.000903 df H 22.703139 33.914820 6.400087 -0.000226 -0.000583 0.000392 df H 23.090710 30.658060 5.523723 0.000199 0.000979 -0.000056 df H 25.180248 32.048266 7.789439 -0.000116 -0.000551 -0.000103 df H 9.453377 29.049014 6.900541 0.000153 -0.000323 0.000754 df H 11.254425 31.275065 5.041355 0.000103 -0.000230 0.000717 df H 11.579341 31.211836 8.414335 0.000363 -0.000262 -0.000808 df H 24.398628 22.372168 1.958640 -0.000974 0.001757 0.001771 df H 21.137975 21.599837 1.457976 0.001311 0.000483 0.001326 df H 22.935505 19.897964 3.774589 -0.002067 -0.000051 -0.000719 df H 30.754145 28.831618 5.810195 0.000537 -0.000336 -0.001092 df H 32.590832 29.172661 8.640254 0.001730 -0.001097 0.000165 df H 29.482188 30.558249 8.463762 -0.001152 0.002291 0.000900 df H 31.704259 30.192912 18.160985 -0.000801 0.000468 0.000681 df H 32.418977 26.876031 18.311160 0.000553 -0.000219 -0.000537 df H 30.924587 28.434149 20.943013 -0.000401 0.000469 -0.000399 df H 21.014957 20.428302 24.123922 0.000119 -0.000286 -0.000437 df H 21.710491 23.575293 23.050741 0.001481 0.000825 -0.001102 df H 23.598884 22.156456 25.504303 0.000266 -0.000048 0.000963 df H 33.054788 22.332386 18.883337 -0.000536 -0.000063 0.000016 df H 34.371679 19.491026 20.206690 -0.000370 -0.000352 -0.000441 df H 31.244955 20.504973 21.078685 0.000518 0.000127 -0.000093 df H 28.768842 8.804011 17.753676 -0.000248 0.000449 0.000160 df H 27.020356 7.546537 20.372100 -0.000427 0.000298 0.000401 df H 29.960457 9.184503 20.909916 -0.000612 0.000811 -0.000990 df H 27.854485 6.728973 7.946081 0.000309 0.000501 0.000581 df H 29.881207 8.635927 6.000561 -0.000658 0.000857 0.000443 df H 26.517089 9.074134 5.879714 0.000757 -0.000276 -0.000020 df H 32.522087 22.031594 7.082581 -0.000419 -0.000042 0.000317 df H 33.551883 19.407556 5.165991 0.000019 0.000309 0.000924 df H 33.300635 19.066574 8.528201 -0.000290 -0.000180 -0.000962 df H 20.307354 13.274077 1.119225 0.000118 -0.000258 -0.000979 df H 19.542466 16.318690 2.426305 0.000265 0.000123 0.000475 df H 17.936896 13.539795 3.541817 0.001169 -0.001632 0.001230 df H 21.019520 3.361790 5.754941 -0.000831 -0.000043 0.000795 df H 21.649064 2.097147 8.832198 -0.000705 -0.000689 0.000184 df H 23.731826 4.440381 7.481046 0.001011 0.000995 -0.001451 df H 21.897300 3.306737 20.596043 0.000837 -0.000352 -0.000770 df H 21.585295 2.070220 17.467995 0.001331 -0.000582 -0.000516 df H 18.930197 3.606724 18.980225 -0.001704 0.000801 0.001582 df H 21.396344 14.831450 22.643083 -0.000823 0.000124 -0.001310 df H 19.982679 12.750147 24.939798 -0.000465 -0.000733 -0.000377 df H 18.769701 15.897164 24.508916 0.000181 -0.000273 -0.000306 df binding energy -20.8011959Ha -566.02958eV -13053.208kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.1571233Ha Electrostatic = -3.9225916Ha Exchange-correlation = 7.3557600Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3831634Ha ===================== Total DFT-D energy = -18978.9836060Ha Total Energy Binding E Time Iter Ef -18978.983606Ha -20.8011959Ha 55.9m 15 Df binding energy extrapolated to T=0K -20.8011959 Ha -566.02958 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 60 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.930967 11.296044 9.400716 2 S 7.686457 12.237209 11.280111 3 Au 8.399015 9.808458 4.589255 4 S 6.854626 9.813810 2.692838 5 Au 9.542741 12.856252 7.019811 6 Au 11.560458 14.101407 8.645146 7 Au 7.227713 13.385364 5.384091 8 Au 7.772633 8.206966 6.977983 9 Au 5.664036 9.292378 8.601294 10 Au 8.473517 5.934036 5.352935 11 Au 12.325972 11.891693 7.037773 12 Au 14.496451 10.750759 8.210332 13 Au 11.650059 14.250525 5.867238 14 Au 14.344613 10.694352 5.429974 15 Au 7.210894 11.065712 6.994824 16 S 4.789559 8.299610 10.600611 17 S 15.437181 10.071699 3.389763 18 Au 12.679707 8.993954 7.044904 19 Au 11.574798 10.331346 9.434284 20 S 13.052657 10.803294 11.332232 21 Au 10.622413 11.555727 4.633283 22 S 11.479614 12.783459 2.723780 23 Au 12.729616 6.618672 8.662013 24 S 11.193208 16.519618 5.144524 25 S 11.114739 15.305649 10.669601 26 Au 10.469413 7.082417 7.015479 27 S 14.019434 6.372872 10.672327 28 Au 12.869324 6.488543 5.884938 29 S 15.052475 5.734273 5.147823 30 S 16.638142 9.847672 8.905246 31 Au 8.383661 5.744412 8.117863 32 S 6.539326 4.335337 8.809500 33 S 7.341188 5.326281 3.327117 34 S 7.280001 14.652239 3.352807 35 Au 9.429149 8.508377 9.387797 36 S 9.180215 6.933797 11.236601 37 Au 10.997423 8.741457 4.632612 38 S 11.756738 7.362831 2.761897 39 Au 7.094338 13.525567 8.160070 40 Au 5.507618 9.299874 5.815891 41 S 3.744826 7.806219 5.054093 42 S 6.803681 15.813237 8.888261 43 Au 5.641025 6.290822 9.731370 44 Au 5.515374 6.557636 4.157762 45 Au 8.945781 15.594234 9.814969 46 Au 9.243188 15.616780 4.213434 47 Au 15.361839 8.092561 9.797816 48 Au 15.251006 7.874078 4.219654 49 Au 11.128894 5.349517 3.824360 50 S 10.433935 3.298184 4.758014 51 Au 11.077872 3.496124 6.999284 52 Au 10.405388 5.223885 10.161384 53 S 11.734325 3.491067 9.252148 54 Au 13.502790 13.285461 3.832422 55 S 15.590720 13.717962 4.807577 56 Au 15.093731 14.132998 7.067897 57 Au 13.962245 12.709073 10.276647 58 S 14.770083 14.699576 9.317334 59 Au 5.400194 11.333144 3.755448 60 S 3.973662 12.953633 4.692965 61 Au 3.810128 12.309029 6.943950 62 Au 5.617654 12.036720 10.166152 63 S 3.486270 11.740581 9.200155 64 Au 9.997914 10.032322 7.015574 65 C 2.840760 8.538575 3.633196 66 C 6.934509 3.541914 3.542224 67 C 2.966904 8.250254 10.352044 68 C 7.067950 3.294911 10.226931 69 C 2.373880 13.048196 9.846675 70 C 2.300163 12.667801 4.006622 71 C 7.684710 10.870767 1.438122 72 C 7.607594 10.874970 12.504433 73 C 5.611834 15.860320 10.285154 74 C 11.983054 16.913051 10.458952 75 C 12.297032 16.947933 3.739871 76 C 5.953767 15.910758 3.558791 77 C 11.987215 11.500243 1.515127 78 C 16.229097 15.323625 4.170475 79 C 16.446793 15.002022 9.989976 80 C 11.917400 11.539436 12.574965 81 C 17.270241 10.803921 10.345610 82 C 14.952867 4.806639 10.445148 83 C 14.882535 4.551272 3.754882 84 C 17.194427 10.568098 3.627336 85 C 10.440353 7.564950 1.498740 86 C 11.520893 2.005527 4.042664 87 C 11.107813 1.898451 9.923058 88 C 10.389078 7.548160 12.471025 89 H 2.434944 7.719173 3.028188 90 H 3.491684 9.172857 3.020858 91 H 2.021504 9.134124 4.055732 92 H 6.304912 3.387896 4.423550 93 H 7.885394 3.007448 3.664911 94 H 6.409588 3.205289 2.639824 95 H 2.528890 7.764053 11.231380 96 H 2.709020 7.690001 9.449061 97 H 2.619347 9.287569 10.263901 98 H 7.823474 2.595770 9.849163 99 H 6.187490 2.747544 10.584662 100 H 7.493122 3.895680 11.037096 101 H 2.348535 12.959270 10.940417 102 H 1.373938 12.840933 9.442329 103 H 2.697087 14.054176 9.548731 104 H 1.905780 11.681803 4.277357 105 H 2.372962 12.762247 2.917422 106 H 1.650574 13.461849 4.396016 107 H 7.095278 10.821336 0.513033 108 H 8.688509 10.464128 1.269469 109 H 7.751833 11.904955 1.793192 110 H 8.577543 10.844142 13.015433 111 H 7.414937 9.917733 12.009265 112 H 6.810218 11.110608 13.220454 113 H 5.912647 15.191228 11.096637 114 H 4.643182 15.540196 9.884551 115 H 5.555055 16.894729 10.646176 116 H 11.626680 17.439146 9.568347 117 H 13.054471 16.696090 10.365739 118 H 11.785688 17.516776 11.352264 119 H 12.013984 17.946950 3.386780 120 H 12.219078 16.223546 2.923028 121 H 13.324813 16.959212 4.121994 122 H 5.002512 15.372076 3.651609 123 H 5.955585 16.550052 2.667770 124 H 6.127523 16.516593 4.452674 125 H 12.911198 11.838842 1.036467 126 H 11.185735 11.430142 0.771528 127 H 12.136946 10.529549 1.997426 128 H 16.274393 15.257035 3.074623 129 H 17.246326 15.437507 4.572226 130 H 15.601302 16.170729 4.478830 131 H 16.777171 15.977401 9.610379 132 H 17.155384 14.222183 9.689848 133 H 16.364587 15.046704 11.082565 134 H 11.120636 10.810192 12.765830 135 H 11.488697 12.475508 12.197927 136 H 12.487992 11.724692 13.496296 137 H 17.491840 11.817789 9.992632 138 H 18.188709 10.314207 10.692920 139 H 16.534118 10.850764 11.154360 140 H 15.223815 4.658882 9.394841 141 H 14.298557 3.993455 10.780451 142 H 15.854391 4.860230 11.065051 143 H 14.739959 3.560819 4.204885 144 H 15.812454 4.569936 3.175360 145 H 14.032239 4.801825 3.111411 146 H 17.209948 11.658617 3.747941 147 H 17.754892 10.270037 2.733725 148 H 17.621937 10.089596 4.512929 149 H 10.746189 7.024339 0.592268 150 H 10.341427 8.635479 1.283946 151 H 9.491797 7.164951 1.874249 152 H 11.123051 1.778983 3.045384 153 H 11.456191 1.109762 4.673798 154 H 12.558342 2.349748 3.958799 155 H 11.587552 1.749850 10.898956 156 H 11.422446 1.095513 9.243665 157 H 10.017429 1.908596 10.043902 158 H 11.322458 7.848465 11.982203 159 H 10.574378 6.747087 13.197573 160 H 9.932498 8.412417 12.969560 ---------------------------------------------------------------------- Energy is -20.801195932 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 6.039 4.544 Dihedral: 7 39 9 40 -6.641 -5.496 Dihedral: 40 9 31 10 6.333 5.258 Dihedral: 10 31 23 28 -6.693 -5.341 Dihedral: 28 23 12 14 6.132 4.829 Dihedral: 14 12 6 13 -6.547 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 60 -18978.9836060 -0.0009517 0.003932 0.043569 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.600028Ha -20.4176175Ha 1.44E-02 56.0m 1 Ef -18978.594338Ha -20.4119275Ha 1.12E-02 56.0m 2 Ef -18978.601865Ha -20.4194550Ha 2.40E-03 56.1m 3 Ef -18978.601246Ha -20.4188360Ha 1.17E-03 56.1m 4 Ef -18978.601141Ha -20.4187310Ha 7.57E-04 56.2m 5 Ef -18978.601109Ha -20.4186987Ha 4.92E-04 56.2m 6 Ef -18978.601113Ha -20.4187033Ha 9.04E-05 56.3m 7 Ef -18978.601133Ha -20.4187226Ha 3.74E-05 56.3m 8 Ef -18978.601137Ha -20.4187265Ha 1.84E-05 56.3m 9 Ef -18978.601138Ha -20.4187279Ha 1.04E-05 56.4m 10 Ef -18978.601139Ha -20.4187286Ha 6.28E-06 56.4m 11 Ef -18978.601140Ha -20.4187296Ha 2.43E-06 56.5m 12 Ef -18978.601140Ha -20.4187300Ha 1.12E-06 56.5m 13 Ef -18978.601140Ha -20.4187301Ha 6.73E-07 56.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17019Ha -4.631eV Energy of Lowest Unoccupied Molecular Orbital: -0.11114Ha -3.024eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.876821 21.339732 17.763724 0.000756 0.000902 -0.000299 df S 14.528724 23.127464 21.309728 -0.000494 -0.000148 0.000013 df Au 15.863501 18.540208 8.674068 0.000520 -0.000347 -0.000414 df S 12.946152 18.540425 5.093207 -0.001774 -0.000078 0.000705 df Au 18.035444 24.289641 13.268371 0.000494 -0.001414 0.000374 df Au 21.842405 26.651505 16.335492 0.004173 0.007334 0.000009 df Au 13.668058 25.300058 10.175947 -0.006301 0.005485 -0.000088 df Au 14.686683 15.503739 13.185951 0.000390 0.000805 0.000231 df Au 10.708271 17.561133 16.255338 -0.008499 -0.000597 0.000269 df Au 16.010508 11.210901 10.116744 -0.001192 -0.008625 0.000580 df Au 23.287501 22.468795 13.292436 -0.000615 -0.000771 -0.000483 df Au 27.392871 20.313814 15.503936 -0.007452 -0.000761 0.001659 df Au 22.006581 26.931562 11.090799 -0.002790 -0.007481 -0.000110 df Au 27.102620 20.206310 10.254053 0.008113 0.002845 -0.000088 df Au 13.629559 20.915112 13.219251 0.001261 -0.000057 -0.000920 df S 9.050727 15.675750 20.033528 -0.000256 0.000041 -0.000025 df S 29.172844 19.018998 6.402419 -0.000128 0.000714 0.000480 df Au 23.966330 16.993596 13.314121 -0.000280 -0.000631 -0.000474 df Au 21.877170 19.523160 17.828573 -0.001659 0.000070 0.000444 df S 24.675026 20.412773 21.408801 0.001828 0.000153 0.000044 df Au 20.070563 21.827340 8.759117 0.000693 0.001544 -0.001284 df S 21.685411 24.155052 5.159740 -0.000289 -0.001266 0.000147 df Au 24.058402 12.509394 16.377139 0.004507 -0.007866 -0.000235 df S 21.156095 31.220431 9.713856 -0.000666 0.000297 0.000422 df S 20.998601 28.926690 20.162003 -0.000260 0.000209 0.000232 df Au 19.784700 13.376070 13.260208 -0.000099 0.000643 -0.000090 df S 26.497883 12.043637 20.172974 0.000352 -0.001572 0.000048 df Au 24.325417 12.259323 11.129452 -0.004816 0.007337 -0.000102 df S 28.440382 10.826935 9.725591 -0.000751 -0.000435 -0.000351 df S 31.438172 18.615432 16.835977 -0.000677 -0.000499 -0.000696 df Au 15.828924 10.849672 15.339703 0.002905 0.006732 0.000061 df S 12.354626 8.185084 16.651866 -0.000404 0.000409 -0.000333 df S 13.864106 10.072072 6.289216 0.000262 -0.000348 0.000261 df S 13.762151 27.690716 6.334474 -0.000441 -0.000179 0.000539 df Au 17.818989 16.082310 17.738796 0.000747 0.001222 0.000139 df S 17.342965 13.106589 21.228567 -0.000310 -0.000364 0.000556 df Au 20.781850 16.516409 8.752863 -0.000720 0.000361 -0.000688 df S 22.220422 13.909928 5.221348 0.000712 -0.000944 0.000356 df Au 13.412210 25.566553 15.418498 0.004580 -0.006051 0.001399 df Au 10.405328 17.574776 10.998460 0.008117 0.001550 -0.001630 df S 7.074258 14.767184 9.549017 -0.000311 0.000329 -0.000275 df S 12.852248 29.887744 16.805443 0.000068 -0.000126 -0.000221 df Au 10.662014 11.882634 18.390821 0.000431 -0.000120 -0.000337 df Au 10.421407 12.405038 7.858684 -0.000189 0.000513 0.000347 df Au 16.900182 29.467941 18.550353 0.000259 -0.000370 -0.000551 df Au 17.472795 29.508985 7.957491 0.000351 -0.000290 0.000384 df Au 29.026384 15.298075 18.516774 -0.000137 0.000489 -0.000295 df Au 28.814200 14.872102 7.971743 -0.000338 -0.000496 0.000373 df Au 21.036471 10.108784 7.231843 0.000664 -0.000829 0.000561 df S 19.718573 6.233923 8.986734 -0.001035 0.001543 -0.001038 df Au 20.931714 6.616527 13.228252 0.000380 -0.001468 -0.000706 df Au 19.660060 9.874310 19.199088 -0.000387 -0.000815 -0.000836 df S 22.167519 6.600027 17.488825 0.000216 0.002065 0.001591 df Au 25.514535 25.103763 7.250890 0.002180 0.000627 0.000770 df S 29.463858 25.928809 9.081242 -0.002949 -0.002905 -0.002255 df Au 28.518941 26.703537 13.353415 0.000684 0.001049 0.000764 df Au 26.391538 24.011024 19.414282 0.001446 -0.000174 -0.000839 df S 27.910938 27.775945 17.611607 -0.001023 -0.000967 0.000846 df Au 10.200084 21.411286 7.101512 -0.000540 -0.000707 0.000796 df S 7.509065 24.476476 8.865459 0.001339 -0.000296 -0.002038 df Au 7.207024 23.258953 13.121978 -0.001254 0.000614 -0.000097 df Au 10.617733 22.748486 19.204440 0.000204 0.000873 -0.000527 df S 6.589703 22.188420 17.387527 0.001333 -0.001594 0.002084 df Au 18.892430 18.952623 13.252522 -0.000498 -0.000020 0.000339 df C 5.369424 16.142866 6.857882 -0.000868 0.000742 -0.000563 df C 13.097354 6.701409 6.690648 0.000046 -0.001762 -0.000240 df C 5.606963 15.580175 19.564707 -0.001801 0.000421 0.000010 df C 13.365383 6.227851 19.331950 -0.000038 -0.000516 0.000242 df C 4.496393 24.669577 18.609749 0.000430 -0.000583 -0.000657 df C 4.344789 23.923666 7.567810 0.000291 0.000053 0.000947 df C 14.526061 20.551393 2.731200 -0.000191 0.000463 -0.001973 df C 14.371135 20.540863 23.617748 -0.000026 -0.000714 0.001421 df C 10.599884 29.964282 19.446025 -0.000546 0.000642 0.000458 df C 22.637154 31.967306 19.768312 0.001048 0.001232 -0.000027 df C 23.243925 32.020447 7.058967 0.000125 0.000447 -0.000113 df C 11.257901 30.072063 6.721027 -0.001270 0.000806 -0.000054 df C 22.661015 21.730702 2.876697 -0.000114 0.000154 -0.000073 df C 30.652651 28.964461 7.880228 0.000290 0.000007 0.000472 df C 31.086040 28.333764 18.879368 -0.000874 -0.000017 -0.000689 df C 22.513929 21.811105 23.749899 0.000191 0.000486 0.001553 df C 32.630276 20.422751 19.555193 0.000845 0.000417 0.000782 df C 28.270582 9.089067 19.743311 0.000093 -0.002130 0.000006 df C 28.117400 8.600576 7.088231 -0.000129 -0.000820 -0.000282 df C 32.493379 19.959665 6.849724 0.001748 0.000773 -0.000112 df C 19.714197 14.297025 2.843656 0.000143 -0.000201 -0.001548 df C 21.784776 3.796219 7.638498 -0.000464 0.000507 0.000681 df C 20.977175 3.590032 18.754482 0.000072 0.000126 -0.000325 df C 19.642842 14.266036 23.555515 0.000412 0.000393 0.001286 df H 4.601385 14.587283 5.725040 0.001018 -0.000128 0.000476 df H 6.607011 17.329428 5.698913 -0.000540 -0.000672 0.000229 df H 3.825372 17.278728 7.648668 0.000311 -0.000270 0.000590 df H 11.921096 6.416749 8.364582 0.000357 0.000923 -0.000944 df H 14.893414 5.688166 6.909968 0.000425 0.000305 0.000525 df H 12.094122 6.063898 4.992590 0.000164 -0.000284 0.000424 df H 4.779626 14.650624 21.220550 0.000693 0.000128 -0.000732 df H 5.128072 14.534704 17.849941 0.000835 0.000107 0.001285 df H 4.948187 17.539677 19.411209 0.000278 0.000308 -0.000446 df H 14.786862 4.903165 18.612462 0.000312 0.000796 -0.000208 df H 11.706674 5.195764 20.024043 -0.000055 0.000717 -0.000420 df H 14.182003 7.370584 20.849532 -0.000661 -0.000521 -0.000214 df H 4.446138 24.489408 20.673943 -0.000275 -0.000818 -0.000408 df H 2.605655 24.300572 17.843171 0.000293 -0.000750 0.000646 df H 5.125591 26.563754 18.057296 -0.000304 0.000764 -0.000836 df H 3.621110 22.052459 8.071842 -0.000158 -0.000187 0.000154 df H 4.485728 24.111500 5.510824 0.000675 0.000606 0.001267 df H 3.105873 25.408859 8.310743 0.001049 0.000479 -0.000867 df H 13.414406 20.484764 0.982455 0.000264 -0.000294 -0.000203 df H 16.416404 19.768291 2.412977 -0.000500 -0.000272 0.000745 df H 14.662263 22.490210 3.432211 -0.002144 -0.001285 0.000915 df H 16.204926 20.473429 24.577512 -0.000766 0.000245 -0.000826 df H 13.996801 18.748825 22.661696 0.000568 0.002122 -0.001107 df H 12.866515 20.986906 24.972632 -0.000405 0.001358 -0.000429 df H 11.168379 28.686977 20.968147 -0.000373 0.000727 -0.000528 df H 8.768935 29.367906 18.683021 0.000698 -0.000546 -0.000538 df H 10.494614 31.914837 20.140570 0.000437 -0.000111 -0.000172 df H 21.970482 32.946330 18.075897 -0.000436 -0.000516 0.001212 df H 24.661916 31.557603 19.604736 -0.000126 -0.000410 -0.000260 df H 22.255932 33.115160 21.449559 0.000165 -0.000577 -0.000883 df H 22.707262 33.903913 6.382212 -0.000152 -0.000650 0.000520 df H 23.100398 30.641918 5.524814 0.000142 0.001044 0.000236 df H 25.183925 32.048768 7.785113 -0.000292 -0.000550 -0.000106 df H 9.460374 29.053505 6.881413 0.000472 -0.000264 0.000588 df H 11.266925 31.290306 5.044344 -0.000145 -0.000192 0.000628 df H 11.584226 31.201560 8.419178 0.000587 -0.000755 -0.001131 df H 24.399754 22.383980 1.964946 -0.000579 0.001652 0.001616 df H 21.143327 21.578590 1.474875 0.000972 0.000747 0.000824 df H 22.972062 19.906820 3.800749 -0.001486 -0.000053 -0.000285 df H 30.744706 28.827190 5.813816 0.000429 -0.000654 0.000142 df H 32.567556 29.202752 8.641346 0.000578 -0.000914 -0.000424 df H 29.451976 30.551945 8.452587 -0.000303 0.000878 0.000543 df H 31.725506 30.167220 18.156482 -0.000837 -0.000130 0.001003 df H 32.407751 26.845594 18.318239 -0.000109 0.000214 -0.000454 df H 30.924313 28.427089 20.942367 -0.000648 0.000508 -0.000689 df H 21.019982 20.421913 24.113755 0.000255 -0.000373 -0.000561 df H 21.698413 23.561795 23.009745 0.002172 -0.000264 -0.001032 df H 23.582484 22.185928 25.488790 -0.000243 -0.000141 0.000457 df H 33.058797 22.337817 18.891613 -0.000399 0.000004 0.000182 df H 34.360935 19.494289 20.219843 -0.000347 -0.000218 -0.000486 df H 31.231807 20.514860 21.074961 0.000599 -0.000043 -0.000570 df H 28.788115 8.832628 17.759892 -0.000795 0.001086 0.000956 df H 27.035293 7.545584 20.359449 -0.000250 0.000494 0.000190 df H 29.966949 9.191979 20.924779 -0.000727 0.000947 -0.000918 df H 27.835456 6.728169 7.932176 0.000159 0.000620 0.000622 df H 29.879629 8.635156 6.000728 -0.000504 0.001054 0.000541 df H 26.516007 9.087371 5.871769 0.000885 -0.000228 0.000298 df H 32.525233 22.020466 7.064813 -0.000276 -0.000484 0.000211 df H 33.558413 19.387502 5.168219 0.000015 0.000578 0.000978 df H 33.287126 19.064380 8.531686 -0.001030 0.000100 -0.001511 df H 20.269162 13.264734 1.132576 -0.000138 0.000165 -0.000454 df H 19.548212 16.321136 2.437598 0.000605 -0.000004 0.000719 df H 17.928075 13.560642 3.579637 0.002246 -0.001418 0.001068 df H 21.055187 3.377703 5.745769 -0.000507 0.000037 0.001397 df H 21.651616 2.100783 8.823838 -0.000730 -0.000254 0.000043 df H 23.740933 4.454163 7.508655 -0.000186 0.000957 -0.001191 df H 21.862332 3.314753 20.606208 0.000349 -0.000312 -0.001773 df H 21.585187 2.071860 17.481400 0.001208 -0.000136 -0.000007 df H 18.918060 3.616532 18.955331 -0.000378 0.001130 0.001299 df H 21.398777 14.813740 22.612158 -0.001789 -0.000491 -0.001426 df H 19.988989 12.753421 24.930734 -0.000490 -0.000875 -0.000429 df H 18.786035 15.905329 24.487496 0.000028 -0.000824 -0.000763 df binding energy -20.8020784Ha -566.05359eV -13053.762kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.2249138Ha Electrostatic = -3.8614074Ha Exchange-correlation = 7.3616688Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3833482Ha ===================== Total DFT-D energy = -18978.9844884Ha Total Energy Binding E Time Iter Ef -18978.984488Ha -20.8020784Ha 56.8m 15 Df binding energy extrapolated to T=0K -20.8020784 Ha -566.05359 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 61 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.930829 11.292500 9.400158 2 S 7.688270 12.238527 11.276623 3 Au 8.394603 9.811055 4.590119 4 S 6.850809 9.811170 2.695209 5 Au 9.543946 12.853524 7.021320 6 Au 11.558503 14.103369 8.644370 7 Au 7.232825 13.388214 5.384879 8 Au 7.771858 8.204225 6.977705 9 Au 5.666573 9.292951 8.601954 10 Au 8.472396 5.932554 5.353550 11 Au 12.323215 11.889975 7.034054 12 Au 14.495683 10.749607 8.204329 13 Au 11.645381 14.251569 5.868998 14 Au 14.342089 10.692719 5.426211 15 Au 7.212452 11.067800 6.995326 16 S 4.789438 8.295250 10.601287 17 S 15.437604 10.064420 3.388014 18 Au 12.682436 8.992624 7.045530 19 Au 11.576900 10.331211 9.434474 20 S 13.057461 10.801974 11.329049 21 Au 10.620885 11.550531 4.635125 22 S 11.475425 12.782303 2.730417 23 Au 12.731158 6.619686 8.666409 24 S 11.195323 16.521140 5.140351 25 S 11.111981 15.307345 10.669272 26 Au 10.469612 7.078311 7.017000 27 S 14.022076 6.373218 10.675078 28 Au 12.872456 6.487354 5.889453 29 S 15.050002 5.729367 5.146561 30 S 16.636364 9.850862 8.909215 31 Au 8.376306 5.741399 8.117421 32 S 6.537787 4.331360 8.811788 33 S 7.336569 5.329911 3.328110 34 S 7.282616 14.653296 3.352059 35 Au 9.429403 8.510392 9.386967 36 S 9.177502 6.935708 11.233674 37 Au 10.997281 8.740107 4.631816 38 S 11.758541 7.360817 2.763018 39 Au 7.097436 13.529237 8.159118 40 Au 5.506263 9.300171 5.820134 41 S 3.743536 7.814457 5.053122 42 S 6.801117 15.815913 8.893057 43 Au 5.642095 6.288019 9.732003 44 Au 5.514771 6.564463 4.158636 45 Au 8.943191 15.593763 9.816424 46 Au 9.246205 15.615482 4.210923 47 Au 15.360101 8.095392 9.798655 48 Au 15.247818 7.869978 4.218465 49 Au 11.132021 5.349338 3.826926 50 S 10.434619 3.298850 4.755575 51 Au 11.076586 3.501315 7.000089 52 Au 10.403656 5.225260 10.159720 53 S 11.730546 3.492584 9.254688 54 Au 13.501710 13.284339 3.837006 55 S 15.591602 13.720935 4.805587 56 Au 15.091573 14.130903 7.066323 57 Au 13.965801 12.706087 10.273595 58 S 14.769832 14.698397 9.319661 59 Au 5.397652 11.330365 3.757958 60 S 3.973626 12.952393 4.691399 61 Au 3.813793 12.308108 6.943852 62 Au 5.618662 12.037980 10.162552 63 S 3.487121 11.741606 9.201083 64 Au 9.997443 10.029296 7.012933 65 C 2.841377 8.542437 3.629035 66 C 6.930821 3.546233 3.540539 67 C 2.967077 8.244673 10.353197 68 C 7.072656 3.295637 10.230027 69 C 2.379389 13.054578 9.847855 70 C 2.299163 12.659859 4.004713 71 C 7.686861 10.875329 1.445289 72 C 7.604877 10.869756 12.497974 73 C 5.609217 15.856415 10.290393 74 C 11.979066 16.916370 10.460940 75 C 12.300155 16.944491 3.735444 76 C 5.957425 15.913450 3.556615 77 C 11.991693 11.499392 1.522283 78 C 16.220685 15.327332 4.170037 79 C 16.450024 14.993582 9.990531 80 C 11.913858 11.541940 12.567905 81 C 17.267198 10.807254 10.348162 82 C 14.960148 4.809727 10.447710 83 C 14.879087 4.551229 3.750930 84 C 17.194756 10.562200 3.624718 85 C 10.432304 7.565660 1.504798 86 C 11.528007 2.008873 4.042119 87 C 11.100643 1.899763 9.924444 88 C 10.394544 7.549261 12.465041 89 H 2.434948 7.719258 3.029561 90 H 3.496280 9.170338 3.015735 91 H 2.024300 9.143509 4.047501 92 H 6.308372 3.395597 4.426346 93 H 7.881255 3.010048 3.656598 94 H 6.399934 3.208876 2.641965 95 H 2.529269 7.752776 11.229432 96 H 2.713659 7.691434 9.445782 97 H 2.618468 9.281597 10.271970 98 H 7.824870 2.594643 9.849291 99 H 6.194905 2.749480 10.596267 100 H 7.504793 3.900345 11.033097 101 H 2.352795 12.959237 10.940179 102 H 1.378853 12.859309 9.442199 103 H 2.712346 14.056933 9.555510 104 H 1.916209 11.669659 4.271435 105 H 2.373745 12.759256 2.916203 106 H 1.643557 13.445789 4.397856 107 H 7.098598 10.840070 0.519893 108 H 8.687187 10.460929 1.276892 109 H 7.758936 11.901306 1.816248 110 H 8.575278 10.834072 13.005859 111 H 7.406788 9.921451 11.992053 112 H 6.808667 11.105793 13.214948 113 H 5.910052 15.180494 11.095865 114 H 4.640321 15.540826 9.886629 115 H 5.553511 16.888604 10.657930 116 H 11.626278 17.434447 9.565353 117 H 13.050524 16.699564 10.374379 118 H 11.777332 17.523788 11.350618 119 H 12.016166 17.941178 3.377321 120 H 12.224204 16.215005 2.923606 121 H 13.326759 16.959478 4.119705 122 H 5.006214 15.374453 3.641487 123 H 5.962200 16.558117 2.669352 124 H 6.130109 16.511155 4.455237 125 H 12.911794 11.845092 1.039805 126 H 11.188567 11.418898 0.780470 127 H 12.156292 10.534235 2.011270 128 H 16.269398 15.254692 3.076539 129 H 17.234008 15.453431 4.572803 130 H 15.585315 16.167393 4.472916 131 H 16.788415 15.963805 9.607997 132 H 17.149444 14.206077 9.693595 133 H 16.364442 15.042968 11.082223 134 H 11.123296 10.806811 12.760450 135 H 11.482306 12.468365 12.176233 136 H 12.479313 11.740288 13.488087 137 H 17.493962 11.820664 9.997011 138 H 18.183024 10.315933 10.699880 139 H 16.527160 10.855997 11.152389 140 H 15.234014 4.674025 9.398130 141 H 14.306461 3.992951 10.773757 142 H 15.857826 4.864186 11.072916 143 H 14.729889 3.560394 4.197527 144 H 15.811619 4.569528 3.175448 145 H 14.031667 4.808830 3.107206 146 H 17.211612 11.652729 3.738538 147 H 17.758347 10.259424 2.734904 148 H 17.614789 10.088436 4.514774 149 H 10.725978 7.019395 0.599333 150 H 10.344468 8.636773 1.289922 151 H 9.487129 7.175983 1.894263 152 H 11.141925 1.787403 3.040530 153 H 11.457542 1.111686 4.669374 154 H 12.563161 2.357041 3.973409 155 H 11.569048 1.754092 10.904336 156 H 11.422389 1.096381 9.250759 157 H 10.011006 1.913786 10.030729 158 H 11.323745 7.839094 11.965839 159 H 10.577717 6.748820 13.192776 160 H 9.941142 8.416738 12.958225 ---------------------------------------------------------------------- Energy is -20.802078394 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 6.054 4.544 Dihedral: 7 39 9 40 -6.765 -5.496 Dihedral: 40 9 31 10 6.527 5.258 Dihedral: 10 31 23 28 -6.750 -5.341 Dihedral: 28 23 12 14 6.212 4.829 Dihedral: 14 12 6 13 -6.533 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 61 -18978.9844884 -0.0008825 0.002949 0.048388 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.600460Ha -20.4180503Ha 1.44E-02 56.9m 1 Ef -18978.594886Ha -20.4124755Ha 1.12E-02 56.9m 2 Ef -18978.602440Ha -20.4200298Ha 2.41E-03 57.0m 3 Ef -18978.601821Ha -20.4194107Ha 1.19E-03 57.0m 4 Ef -18978.601714Ha -20.4193041Ha 7.88E-04 57.1m 5 Ef -18978.601677Ha -20.4192670Ha 4.98E-04 57.1m 6 Ef -18978.601680Ha -20.4192701Ha 9.01E-05 57.2m 7 Ef -18978.601699Ha -20.4192893Ha 3.72E-05 57.2m 8 Ef -18978.601703Ha -20.4192931Ha 1.82E-05 57.3m 9 Ef -18978.601704Ha -20.4192944Ha 1.04E-05 57.3m 10 Ef -18978.601705Ha -20.4192953Ha 6.22E-06 57.4m 11 Ef -18978.601706Ha -20.4192963Ha 2.40E-06 57.4m 12 Ef -18978.601707Ha -20.4192968Ha 1.06E-06 57.5m 13 Ef -18978.601707Ha -20.4192969Ha 6.28E-07 57.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17022Ha -4.632eV Energy of Lowest Unoccupied Molecular Orbital: -0.11120Ha -3.026eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.879165 21.337654 17.762194 0.000361 0.000967 -0.000177 df S 14.532234 23.132654 21.302190 -0.000149 0.000343 -0.000536 df Au 15.852953 18.537748 8.677244 0.000099 -0.000026 -0.000534 df S 12.938640 18.533657 5.097334 -0.001852 -0.000458 0.001231 df Au 18.037267 24.286333 13.270680 0.000556 -0.001347 0.000256 df Au 21.837815 26.657005 16.335657 0.004010 0.007484 0.000051 df Au 13.678357 25.307585 10.176514 -0.006072 0.005566 0.000037 df Au 14.684218 15.497782 13.185772 0.000258 0.000569 0.000222 df Au 10.713041 17.561749 16.257562 -0.008286 -0.000505 -0.000233 df Au 16.006320 11.207971 10.115822 -0.001447 -0.008740 0.000426 df Au 23.283330 22.467104 13.286823 -0.000720 -0.000912 -0.000642 df Au 27.391266 20.311600 15.489911 -0.007978 -0.001164 0.001013 df Au 21.997602 26.932673 11.095202 -0.003075 -0.007822 0.000241 df Au 27.098247 20.201417 10.245944 0.008029 0.002728 0.000190 df Au 13.631942 20.919061 13.221842 0.001362 0.000114 -0.000877 df S 9.051651 15.667872 20.034998 -0.000661 -0.000225 -0.000062 df S 29.172774 19.003937 6.397986 0.000231 0.000071 0.000837 df Au 23.971521 16.991845 13.315589 0.000269 -0.000175 -0.000291 df Au 21.886490 19.518342 17.827135 -0.001013 0.000235 0.000788 df S 24.684243 20.408854 21.401939 0.002282 0.000049 -0.000844 df Au 20.062214 21.817401 8.766332 0.000582 0.001367 -0.000808 df S 21.677722 24.155292 5.173480 -0.000708 -0.000682 0.000789 df Au 24.062557 12.511202 16.386775 0.004741 -0.007881 0.000186 df S 21.161644 31.222423 9.705343 -0.000411 0.000439 0.000115 df S 20.993824 28.928826 20.161538 -0.000288 0.000275 -0.000204 df Au 19.784854 13.368343 13.263728 0.000109 0.000686 -0.000211 df S 26.501331 12.047133 20.179144 0.000335 -0.001373 -0.000424 df Au 24.329146 12.256201 11.138224 -0.004578 0.007423 -0.000099 df S 28.435719 10.817753 9.724099 -0.000981 -0.000719 -0.000419 df S 31.435235 18.622240 16.844515 -0.000607 -0.000171 0.000242 df Au 15.814818 10.845250 15.337551 0.002295 0.006506 0.000216 df S 12.352591 8.176533 16.656496 -0.000044 0.000502 -0.000301 df S 13.854950 10.080825 6.290540 -0.000246 -0.000598 0.000768 df S 13.767933 27.691770 6.331961 -0.000385 -0.000006 0.000873 df Au 17.814306 16.084674 17.736081 0.000474 0.001061 0.000388 df S 17.336141 13.109742 21.221051 -0.000784 -0.000319 -0.000100 df Au 20.785454 16.513146 8.753353 -0.000464 0.000392 -0.000821 df S 22.224902 13.906694 5.223966 0.001345 -0.001042 0.000962 df Au 13.419149 25.573262 15.414413 0.004858 -0.006343 0.001030 df Au 10.403471 17.576457 11.008537 0.008021 0.001138 -0.001323 df S 7.071841 14.783802 9.548179 -0.000089 0.000852 -0.000303 df S 12.846687 29.892689 16.814997 0.000141 0.000040 0.000030 df Au 10.662783 11.876499 18.393393 0.000449 -0.000047 -0.000292 df Au 10.419355 12.417263 7.860426 0.000181 0.000491 0.000156 df Au 16.894514 29.468507 18.554969 0.000213 -0.000436 -0.000576 df Au 17.478368 29.507535 7.951085 0.000156 -0.000478 0.000275 df Au 29.022936 15.304171 18.521281 -0.000276 0.000337 -0.000404 df Au 28.809341 14.864355 7.969050 -0.000484 -0.000039 0.000046 df Au 21.041005 10.109857 7.236978 0.000802 -0.000677 0.000549 df S 19.721758 6.233771 8.985675 -0.000848 0.001476 -0.000968 df Au 20.929116 6.627492 13.230956 0.000457 -0.001076 -0.000266 df Au 19.655270 9.878251 19.195063 -0.000144 -0.000752 -0.000748 df S 22.159178 6.601361 17.490474 -0.000416 0.001962 0.001282 df Au 25.508466 25.099510 7.260562 0.001548 0.000304 0.000438 df S 29.467313 25.938063 9.080963 -0.002048 -0.001019 -0.002264 df Au 28.514418 26.698381 13.349198 0.000635 0.000671 -0.000055 df Au 26.395866 24.005396 19.409033 0.001435 -0.000426 -0.000708 df S 27.911811 27.773570 17.613362 -0.001255 -0.000970 0.001261 df Au 10.196534 21.407347 7.105562 -0.000600 -0.000705 0.000786 df S 7.507484 24.473514 8.866453 0.001681 -0.000523 -0.001590 df Au 7.214254 23.256600 13.122126 -0.000982 0.000506 0.000014 df Au 10.620310 22.749872 19.196780 -0.000013 0.000731 -0.000520 df S 6.591081 22.193090 17.385935 0.001626 -0.001308 0.001843 df Au 18.892434 18.946786 13.247209 -0.000428 0.000106 -0.000160 df C 5.372546 16.150070 6.849257 -0.000739 0.000573 -0.000635 df C 13.089092 6.713205 6.688276 0.000205 -0.001077 -0.000132 df C 5.610106 15.567855 19.566432 -0.001316 0.000385 -0.000168 df C 13.376205 6.230512 19.338315 -0.000053 -0.000130 0.000012 df C 4.509383 24.683628 18.613227 -0.000144 0.000273 -0.000547 df C 4.343655 23.905738 7.563029 -0.000743 -0.000167 0.000646 df C 14.529474 20.560360 2.750866 0.000115 0.001445 -0.002166 df C 14.363615 20.531778 23.600101 -0.000227 -0.001661 0.001681 df C 10.595279 29.954394 19.456432 -0.000390 0.000415 0.000391 df C 22.627174 31.972108 19.771552 0.000881 0.001040 -0.000101 df C 23.250425 32.011830 7.049807 0.000059 0.000232 -0.000049 df C 11.267569 30.076255 6.717328 -0.001004 0.000637 0.000170 df C 22.672580 21.730172 2.893345 -0.000376 -0.000109 0.000245 df C 30.632945 28.971658 7.878289 0.000165 0.000357 0.000556 df C 31.092975 28.314723 18.881041 0.000226 0.000082 -0.000468 df C 22.507566 21.816196 23.730947 -0.000484 0.001292 0.001952 df C 32.621931 20.428981 19.560104 0.000373 0.000154 0.000077 df C 28.286227 9.099337 19.747797 0.000371 -0.002000 -0.000067 df C 28.109873 8.601995 7.079755 -0.000042 -0.000472 -0.000171 df C 32.491473 19.945689 6.845124 0.001327 0.000685 0.000045 df C 19.697962 14.298070 2.860782 -0.001051 -0.000426 -0.001997 df C 21.800686 3.804212 7.637979 0.000352 -0.000191 -0.000191 df C 20.961165 3.594245 18.756890 -0.000428 -0.000741 0.000266 df C 19.653758 14.266107 23.538829 0.001406 0.000775 0.001644 df H 4.600089 14.587958 5.726601 0.000884 -0.000532 0.000405 df H 6.617405 17.325384 5.686195 -0.000371 -0.000554 0.000359 df H 3.831770 17.298342 7.630978 0.000126 0.000025 0.000689 df H 11.927033 6.430522 8.372251 0.000495 0.001193 -0.000908 df H 14.884357 5.694553 6.892167 0.000417 0.000128 0.000502 df H 12.073033 6.074447 4.996841 0.000130 -0.000585 0.000052 df H 4.781623 14.625894 21.216828 0.000396 0.000056 -0.000162 df H 5.136279 14.537041 17.841023 0.001017 0.000173 0.001058 df H 4.946102 17.526784 19.428486 0.000194 0.000250 -0.000380 df H 14.790063 4.900286 18.612689 0.000346 0.000714 -0.000322 df H 11.722280 5.200513 20.048354 -0.000321 0.000331 -0.000296 df H 14.208237 7.380894 20.842438 -0.000546 -0.000269 -0.000150 df H 4.456637 24.490481 20.674669 -0.000080 -0.000853 -0.000891 df H 2.618577 24.337877 17.839985 0.000655 -0.000440 0.000821 df H 5.160015 26.569605 18.072435 -0.000493 -0.000392 -0.000583 df H 3.643258 22.025417 8.058923 0.000203 0.000228 0.000203 df H 4.488504 24.103971 5.506880 0.000906 0.000521 0.001048 df H 3.091980 25.373883 8.317135 0.001072 0.000381 -0.000755 df H 13.418893 20.524380 0.999446 0.000181 -0.000190 -0.000558 df H 16.412964 19.762581 2.429516 -0.000608 -0.000472 0.000983 df H 14.678833 22.485671 3.480599 -0.002320 -0.001908 0.001045 df H 16.199492 20.452271 24.555725 -0.000575 0.000486 -0.000770 df H 13.976817 18.753272 22.626119 0.000427 0.002617 -0.001347 df H 12.862348 20.975920 24.959795 -0.000487 0.001287 -0.000267 df H 11.162819 28.662888 20.968005 -0.000172 0.000453 -0.000401 df H 8.762394 29.369068 18.687659 0.000465 -0.000463 -0.000696 df H 10.492024 31.901374 20.164962 0.000322 0.000305 -0.000130 df H 21.969976 32.937803 18.067522 -0.000509 -0.000761 0.001030 df H 24.653859 31.565406 19.622631 -0.000141 -0.000408 -0.000233 df H 22.236026 33.128681 21.446626 0.000302 -0.000149 -0.000357 df H 22.711141 33.891664 6.362289 -0.000186 -0.000291 0.000535 df H 23.111455 30.622184 5.525001 0.000034 0.000844 0.000237 df H 25.188491 32.049180 7.780817 -0.000287 -0.000521 0.000016 df H 9.467430 29.058939 6.860057 0.000391 -0.000367 0.000433 df H 11.283553 31.306397 5.047384 -0.000385 0.000105 0.000132 df H 11.588894 31.191525 8.426530 0.000813 -0.000780 -0.000922 df H 24.403566 22.396274 1.970918 0.000174 0.001539 0.001252 df H 21.150057 21.556084 1.495100 0.000253 0.001013 -0.000027 df H 23.015485 19.917441 3.830877 -0.000750 -0.000250 0.000228 df H 30.732889 28.823492 5.816382 0.000281 -0.000861 0.001326 df H 32.539053 29.234221 8.645136 -0.000512 -0.000930 -0.000780 df H 29.416653 30.544386 8.439447 0.000661 -0.000667 0.000202 df H 31.748349 30.137818 18.148908 -0.000856 -0.000402 0.001005 df H 32.395834 26.810002 18.326853 -0.000702 0.000502 -0.000440 df H 30.923133 28.417008 20.942477 -0.000932 0.000453 -0.000824 df H 21.026379 20.416093 24.100913 0.000454 -0.000388 -0.000736 df H 21.682782 23.548733 22.963971 0.002495 -0.000770 -0.001008 df H 23.566524 22.219807 25.468967 -0.000372 -0.000138 0.000592 df H 33.062188 22.342987 18.899053 -0.000214 0.000212 0.000224 df H 34.348182 19.497037 20.234677 0.000017 -0.000281 -0.000412 df H 31.216227 20.526539 21.072990 0.000455 -0.000209 -0.000676 df H 28.812555 8.861957 17.764728 -0.001105 0.001344 0.000972 df H 27.052188 7.545716 20.344971 -0.000423 0.000149 0.000171 df H 29.975443 9.200532 20.941953 -0.000408 0.000933 -0.000562 df H 27.813935 6.727350 7.916320 -0.000029 0.000350 0.000790 df H 29.878230 8.632874 5.999840 -0.000060 0.001152 0.000455 df H 26.513410 9.102184 5.861030 0.000583 -0.000132 0.000277 df H 32.528132 22.008308 7.045146 -0.000089 -0.000382 0.000186 df H 33.563544 19.362492 5.169783 0.000314 0.000658 0.000449 df H 33.274624 19.061289 8.537942 -0.001305 0.000062 -0.001377 df H 20.227491 13.252478 1.150159 -0.000177 0.000245 -0.000506 df H 19.553312 16.322898 2.451141 0.000864 -0.000044 0.000952 df H 17.915430 13.584188 3.622815 0.002657 -0.001377 0.000985 df H 21.093997 3.399232 5.734841 -0.000402 0.000129 0.001513 df H 21.655592 2.105492 8.815167 -0.000732 0.000225 0.000079 df H 23.752911 4.469864 7.541576 -0.001236 0.001030 -0.000831 df H 21.823088 3.327514 20.619263 0.000175 -0.000263 -0.002149 df H 21.583359 2.075489 17.494556 0.001017 0.000413 0.000294 df H 18.903009 3.626650 18.925739 0.000784 0.001426 0.000974 df H 21.405057 14.793478 22.578344 -0.002109 -0.000897 -0.001617 df H 19.996602 12.757023 24.919274 -0.000403 -0.001010 -0.000338 df H 18.805364 15.914528 24.462439 -0.000357 -0.000795 -0.000840 df binding energy -20.8029038Ha -566.07605eV -13054.280kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.3285725Ha Electrostatic = -3.7611389Ha Exchange-correlation = 7.3644922Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3836068Ha ===================== Total DFT-D energy = -18978.9853138Ha Total Energy Binding E Time Iter Ef -18978.985314Ha -20.8029038Ha 57.7m 15 Df binding energy extrapolated to T=0K -20.8029038 Ha -566.07605 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 62 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.932070 11.291400 9.399348 2 S 7.690127 12.241273 11.272634 3 Au 8.389021 9.809754 4.591800 4 S 6.846834 9.807589 2.697393 5 Au 9.544911 12.851774 7.022542 6 Au 11.556074 14.106279 8.644457 7 Au 7.238275 13.392197 5.385179 8 Au 7.770553 8.201073 6.977610 9 Au 5.669097 9.293278 8.603131 10 Au 8.470180 5.931003 5.353063 11 Au 12.321008 11.889079 7.031084 12 Au 14.494834 10.748436 8.196908 13 Au 11.640630 14.252157 5.871328 14 Au 14.339775 10.690129 5.421920 15 Au 7.213713 11.069891 6.996698 16 S 4.789928 8.291081 10.602064 17 S 15.437567 10.056450 3.385668 18 Au 12.685183 8.991697 7.046306 19 Au 11.581832 10.328662 9.433713 20 S 13.062339 10.799900 11.325418 21 Au 10.616467 11.545271 4.638943 22 S 11.471357 12.782430 2.737687 23 Au 12.733357 6.620643 8.671508 24 S 11.198260 16.522194 5.135847 25 S 11.109453 15.308475 10.669027 26 Au 10.469694 7.074222 7.018863 27 S 14.023901 6.375068 10.678343 28 Au 12.874430 6.485702 5.894094 29 S 15.047534 5.724508 5.145772 30 S 16.634810 9.854465 8.913734 31 Au 8.368841 5.739059 8.116282 32 S 6.536710 4.326835 8.814238 33 S 7.331724 5.334543 3.328810 34 S 7.285677 14.653854 3.350729 35 Au 9.426925 8.511643 9.385530 36 S 9.173891 6.937376 11.229697 37 Au 10.999189 8.738380 4.632075 38 S 11.760912 7.359106 2.764404 39 Au 7.101108 13.532787 8.156956 40 Au 5.505280 9.301061 5.825467 41 S 3.742257 7.823251 5.052679 42 S 6.798174 15.818530 8.898113 43 Au 5.642502 6.284773 9.733365 44 Au 5.513685 6.570933 4.159558 45 Au 8.940192 15.594063 9.818867 46 Au 9.249154 15.614715 4.207533 47 Au 15.358276 8.098619 9.801040 48 Au 15.245246 7.865878 4.217040 49 Au 11.134420 5.349906 3.829644 50 S 10.436305 3.298770 4.755014 51 Au 11.075211 3.507118 7.001520 52 Au 10.401121 5.227346 10.157590 53 S 11.726132 3.493290 9.255560 54 Au 13.498499 13.282089 3.842124 55 S 15.593431 13.725832 4.805438 56 Au 15.089180 14.128175 7.064091 57 Au 13.968091 12.703108 10.270818 58 S 14.770295 14.697140 9.320590 59 Au 5.395774 11.328280 3.760101 60 S 3.972789 12.950826 4.691925 61 Au 3.817619 12.306863 6.943930 62 Au 5.620026 12.038714 10.158498 63 S 3.487850 11.744078 9.200241 64 Au 9.997445 10.026207 7.010121 65 C 2.843029 8.546249 3.624471 66 C 6.926449 3.552475 3.539283 67 C 2.968740 8.238154 10.354110 68 C 7.078383 3.297045 10.233395 69 C 2.386263 13.062014 9.849696 70 C 2.298563 12.650372 4.002183 71 C 7.688667 10.880074 1.455696 72 C 7.600898 10.864949 12.488635 73 C 5.606780 15.851183 10.295901 74 C 11.973785 16.918911 10.462655 75 C 12.303595 16.939931 3.730597 76 C 5.962541 15.915669 3.554657 77 C 11.997813 11.499112 1.531092 78 C 16.210257 15.331141 4.169011 79 C 16.453694 14.983506 9.991417 80 C 11.910491 11.544634 12.557876 81 C 17.262782 10.810551 10.350761 82 C 14.968427 4.815162 10.450084 83 C 14.875104 4.551980 3.746445 84 C 17.193747 10.554804 3.622283 85 C 10.423713 7.566213 1.513861 86 C 11.536426 2.013103 4.041844 87 C 11.092171 1.901993 9.925719 88 C 10.400321 7.549299 12.456212 89 H 2.434262 7.719615 3.030387 90 H 3.501780 9.168199 3.009005 91 H 2.027685 9.153888 4.038140 92 H 6.311514 3.402886 4.430404 93 H 7.876462 3.013428 3.647178 94 H 6.388774 3.214459 2.644214 95 H 2.530326 7.739690 11.227462 96 H 2.718002 7.692671 9.441063 97 H 2.617365 9.274775 10.281112 98 H 7.826564 2.593120 9.849411 99 H 6.203163 2.751993 10.609132 100 H 7.518675 3.905801 11.029343 101 H 2.358351 12.959805 10.940564 102 H 1.385691 12.879050 9.440513 103 H 2.730562 14.060030 9.563521 104 H 1.927929 11.655349 4.264599 105 H 2.375214 12.755272 2.914115 106 H 1.636205 13.427281 4.401238 107 H 7.100972 10.861034 0.528884 108 H 8.685366 10.457907 1.285645 109 H 7.767704 11.898905 1.841854 110 H 8.572402 10.822876 12.994330 111 H 7.396213 9.923804 11.973226 112 H 6.806461 11.099979 13.208155 113 H 5.907109 15.167747 11.095790 114 H 4.636859 15.541442 9.889083 115 H 5.552140 16.881480 10.670838 116 H 11.626010 17.429935 9.560921 117 H 13.046260 16.703694 10.383849 118 H 11.766798 17.530943 11.349066 119 H 12.018218 17.934696 3.366778 120 H 12.230055 16.204562 2.923705 121 H 13.329176 16.959696 4.117431 122 H 5.009948 15.377329 3.630186 123 H 5.970999 16.566632 2.670961 124 H 6.132579 16.505844 4.459128 125 H 12.913811 11.851598 1.042965 126 H 11.192128 11.406988 0.791173 127 H 12.179270 10.539856 2.027213 128 H 16.263144 15.252735 3.077897 129 H 17.218925 15.470083 4.574809 130 H 15.566622 16.163393 4.465963 131 H 16.800503 15.948247 9.603989 132 H 17.143137 14.187242 9.698153 133 H 16.363817 15.037633 11.082282 134 H 11.126681 10.803731 12.753654 135 H 11.474034 12.461453 12.152010 136 H 12.470867 11.758215 13.477597 137 H 17.495756 11.823400 10.000948 138 H 18.176275 10.317388 10.707730 139 H 16.518916 10.862177 11.151346 140 H 15.246947 4.689546 9.400689 141 H 14.315401 3.993021 10.766095 142 H 15.862321 4.868712 11.082004 143 H 14.718500 3.559961 4.189136 144 H 15.810878 4.568320 3.174978 145 H 14.030292 4.816669 3.101524 146 H 17.213146 11.646295 3.728130 147 H 17.761062 10.246190 2.735731 148 H 17.608172 10.086800 4.518084 149 H 10.703928 7.012909 0.608638 150 H 10.347167 8.637706 1.297088 151 H 9.480437 7.188443 1.917111 152 H 11.162462 1.798796 3.034747 153 H 11.459646 1.114178 4.664785 154 H 12.569499 2.365350 3.990830 155 H 11.548281 1.760845 10.911244 156 H 11.421422 1.098302 9.257720 157 H 10.003041 1.919141 10.015070 158 H 11.327069 7.828371 11.947945 159 H 10.581746 6.750726 13.186712 160 H 9.951370 8.421605 12.944965 ---------------------------------------------------------------------- Energy is -20.802903777 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 6.014 4.544 Dihedral: 7 39 9 40 -6.878 -5.496 Dihedral: 40 9 31 10 6.680 5.258 Dihedral: 10 31 23 28 -6.796 -5.341 Dihedral: 28 23 12 14 6.248 4.829 Dihedral: 14 12 6 13 -6.514 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 62 -18978.9853138 -0.0008254 0.002657 0.042659 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.600973Ha -20.4185628Ha 1.44E-02 57.8m 1 Ef -18978.595415Ha -20.4130054Ha 1.12E-02 57.9m 2 Ef -18978.602964Ha -20.4205536Ha 2.42E-03 57.9m 3 Ef -18978.602355Ha -20.4199453Ha 1.20E-03 58.0m 4 Ef -18978.602246Ha -20.4198356Ha 7.77E-04 58.0m 5 Ef -18978.602211Ha -20.4198006Ha 4.90E-04 58.1m 6 Ef -18978.602215Ha -20.4198048Ha 9.01E-05 58.1m 7 Ef -18978.602234Ha -20.4198244Ha 3.73E-05 58.2m 8 Ef -18978.602238Ha -20.4198280Ha 1.82E-05 58.2m 9 Ef -18978.602239Ha -20.4198294Ha 1.04E-05 58.3m 10 Ef -18978.602240Ha -20.4198304Ha 5.99E-06 58.3m 11 Ef -18978.602241Ha -20.4198315Ha 2.37E-06 58.4m 12 Ef -18978.602242Ha -20.4198320Ha 1.01E-06 58.4m 13 Ef -18978.602242Ha -20.4198321Ha 6.02E-07 58.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17023Ha -4.632eV Energy of Lowest Unoccupied Molecular Orbital: -0.11118Ha -3.025eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.873745 21.323753 17.759276 -0.000126 0.000694 0.000013 df S 14.534835 23.132720 21.293805 0.000295 0.000673 -0.000848 df Au 15.843441 18.547979 8.683371 -0.000154 0.000565 -0.000630 df S 12.937954 18.531509 5.101889 -0.001487 -0.000614 0.001297 df Au 18.038574 24.282573 13.273044 0.000557 -0.001184 0.000128 df Au 21.830564 26.663129 16.334331 0.003785 0.007660 0.000227 df Au 13.691367 25.316016 10.177264 -0.005789 0.005674 0.000089 df Au 14.682198 15.490618 13.184700 0.000146 0.000224 0.000214 df Au 10.717475 17.562149 16.259474 -0.008100 -0.000419 -0.000682 df Au 15.999294 11.204758 10.115585 -0.001829 -0.008879 0.000024 df Au 23.278611 22.465770 13.280794 -0.000828 -0.001122 -0.000779 df Au 27.386803 20.310654 15.477044 -0.008648 -0.001611 0.000257 df Au 21.988155 26.930934 11.095392 -0.003360 -0.008122 0.000508 df Au 27.092446 20.194071 10.237568 0.007914 0.002549 0.000432 df Au 13.632020 20.922637 13.225395 0.001361 0.000172 -0.000814 df S 9.053068 15.660665 20.034950 -0.000992 -0.000376 -0.000130 df S 29.172704 18.989107 6.393631 0.000630 -0.000582 0.001159 df Au 23.976639 16.990336 13.317761 0.000803 0.000457 -0.000049 df Au 21.893078 19.520908 17.822744 -0.000364 0.000488 0.001149 df S 24.685071 20.407789 21.393541 0.002253 0.000101 -0.001423 df Au 20.061633 21.801200 8.774701 0.000398 0.000670 -0.000109 df S 21.673769 24.155485 5.184479 -0.000929 0.000025 0.001198 df Au 24.068325 12.513981 16.396567 0.005046 -0.007895 0.000779 df S 21.169338 31.221793 9.696544 0.000005 0.000509 -0.000198 df S 20.989965 28.930609 20.159334 -0.000142 0.000273 -0.000670 df Au 19.785836 13.358332 13.267091 0.000313 0.000741 -0.000323 df S 26.505746 12.053294 20.184733 0.000136 -0.000876 -0.000881 df Au 24.330696 12.252888 11.143944 -0.004443 0.007450 -0.000191 df S 28.431539 10.810198 9.723592 -0.001072 -0.000859 -0.000294 df S 31.431067 18.632437 16.852539 -0.000420 0.000326 0.001293 df Au 15.802720 10.844459 15.340194 0.001786 0.006450 0.000409 df S 12.352369 8.167526 16.661365 0.000369 0.000377 -0.000228 df S 13.847645 10.089553 6.292576 -0.000655 -0.000750 0.001300 df S 13.773757 27.692963 6.329686 -0.000360 0.000099 0.001148 df Au 17.817854 16.083821 17.731271 0.000338 0.000992 0.000687 df S 17.335402 13.114273 21.212484 -0.001009 -0.000113 -0.000644 df Au 20.782321 16.506802 8.756291 -0.000384 0.000518 -0.000888 df S 22.221474 13.905809 5.226683 0.001592 -0.001038 0.001197 df Au 13.428238 25.577198 15.412477 0.005249 -0.006711 0.000582 df Au 10.404044 17.579513 11.018017 0.008091 0.000801 -0.000812 df S 7.071665 14.800206 9.548131 0.000129 0.001299 -0.000226 df S 12.840340 29.895580 16.824538 0.000131 0.000243 0.000294 df Au 10.661427 11.869688 18.396240 0.000304 0.000134 -0.000177 df Au 10.418175 12.427974 7.861274 0.000602 0.000340 -0.000087 df Au 16.888438 29.471090 18.560319 0.000148 -0.000410 -0.000575 df Au 17.483505 29.507945 7.943871 -0.000133 -0.000607 0.000140 df Au 29.022147 15.310270 18.525341 -0.000412 0.000029 -0.000448 df Au 28.806478 14.857195 7.965348 -0.000544 0.000503 -0.000340 df Au 21.041493 10.111573 7.237393 0.000882 -0.000262 0.000306 df S 19.729637 6.231748 8.984827 -0.000382 0.001007 -0.000713 df Au 20.924684 6.643681 13.233808 0.000481 -0.000454 0.000271 df Au 19.655477 9.882721 19.195930 0.000069 -0.000384 -0.000372 df S 22.147881 6.598679 17.490043 -0.001164 0.001395 0.000685 df Au 25.503258 25.090901 7.267297 0.000353 -0.000312 -0.000224 df S 29.472330 25.953021 9.084050 -0.000661 0.001608 -0.001831 df Au 28.508266 26.691609 13.344990 0.000499 0.000135 -0.001063 df Au 26.395154 24.002535 19.408224 0.001184 -0.000797 -0.000294 df S 27.916264 27.770213 17.614433 -0.001185 -0.000811 0.001435 df Au 10.195959 21.407350 7.104539 -0.000439 -0.000660 0.000495 df S 7.502853 24.468576 8.869056 0.001608 -0.000725 -0.000685 df Au 7.225469 23.252771 13.121832 -0.000532 0.000276 0.000193 df Au 10.620720 22.745817 19.193417 -0.000158 0.000367 -0.000264 df S 6.591139 22.203296 17.381280 0.001672 -0.000567 0.001177 df Au 18.893079 18.939707 13.240900 -0.000274 0.000193 -0.000801 df C 5.376949 16.157228 6.842159 -0.000414 0.000251 -0.000415 df C 13.080908 6.726019 6.686720 0.000370 0.000041 -0.000055 df C 5.614412 15.555057 19.567775 -0.000292 0.000274 -0.000198 df C 13.386736 6.233209 19.344887 -0.000224 0.000399 -0.000269 df C 4.520834 24.699416 18.617038 -0.000621 0.001173 -0.000379 df C 4.340883 23.887757 7.557524 -0.001601 -0.000426 0.000275 df C 14.535330 20.569000 2.772092 -0.000161 0.001949 -0.001591 df C 14.358059 20.522214 23.581411 -0.000366 -0.001876 0.001166 df C 10.591129 29.943955 19.466774 -0.000035 0.000151 0.000155 df C 22.616571 31.976369 19.774660 0.000350 0.000420 -0.000028 df C 23.257069 32.002906 7.040242 -0.000130 -0.000052 0.000126 df C 11.277905 30.080169 6.713747 -0.000317 0.000212 0.000228 df C 22.684040 21.728049 2.909054 -0.000450 -0.000362 0.000607 df C 30.613667 28.980645 7.876136 -0.000160 0.000430 0.000651 df C 31.102369 28.295892 18.882804 0.001314 0.000099 -0.000229 df C 22.498825 21.820370 23.710691 -0.000655 0.001951 0.001781 df C 32.612859 20.435482 19.564747 -0.000192 -0.000305 -0.000845 df C 28.300958 9.110899 19.751888 0.000372 -0.001257 -0.000198 df C 28.101830 8.604039 7.072120 -0.000025 0.000014 0.000065 df C 32.488403 19.931351 6.841186 0.000252 0.000353 0.000051 df C 19.679995 14.300640 2.878442 -0.001854 -0.001152 -0.001962 df C 21.818012 3.810228 7.636512 0.001047 -0.000785 -0.001125 df C 20.944406 3.596833 18.760104 -0.000952 -0.001344 0.000820 df C 19.664380 14.267663 23.521802 0.002009 0.000908 0.001259 df H 4.598564 14.588934 5.729255 0.000605 -0.001044 0.000229 df H 6.626842 17.323358 5.673203 -0.000122 -0.000214 0.000279 df H 3.838114 17.317656 7.613785 -0.000231 0.000430 0.000736 df H 11.932086 6.441012 8.380215 0.000482 0.001229 -0.000668 df H 14.874440 5.699504 6.873881 0.000483 -0.000188 0.000456 df H 12.052878 6.087104 5.000888 0.000115 -0.000896 -0.000348 df H 4.784515 14.601934 21.213844 -0.000002 -0.000015 0.000534 df H 5.140765 14.539649 17.831314 0.000939 0.000089 0.000499 df H 4.943326 17.513423 19.446001 -0.000032 0.000318 -0.000317 df H 14.792456 4.896249 18.613802 0.000397 0.000565 -0.000457 df H 11.737255 5.205229 20.071364 -0.000549 -0.000082 -0.000226 df H 14.234500 7.390329 20.836046 -0.000364 0.000014 -0.000049 df H 4.467921 24.492324 20.675760 0.000221 -0.000810 -0.001285 df H 2.631275 24.374808 17.835495 0.001078 -0.000203 0.000829 df H 5.189605 26.577995 18.089840 -0.000810 -0.001769 -0.000248 df H 3.659894 22.000328 8.045121 0.000511 0.000818 0.000210 df H 4.489733 24.095307 5.501696 0.001143 0.000335 0.000621 df H 3.078413 25.339158 8.325458 0.001067 0.000245 -0.000428 df H 13.423987 20.563103 1.019719 0.000051 0.000012 -0.000831 df H 16.411656 19.756007 2.444737 -0.000577 -0.000714 0.001244 df H 14.702094 22.483858 3.521439 -0.002377 -0.002392 0.000918 df H 16.196646 20.434337 24.532738 -0.000293 0.000768 -0.000685 df H 13.959627 18.751545 22.598179 0.000188 0.002739 -0.001405 df H 12.860589 20.960857 24.948570 -0.000723 0.001053 0.000042 df H 11.156555 28.639382 20.969649 0.000042 0.000105 -0.000144 df H 8.754771 29.371323 18.693997 0.000124 -0.000350 -0.000835 df H 10.490468 31.888174 20.187462 0.000162 0.000770 -0.000116 df H 21.971930 32.932105 18.058626 -0.000560 -0.000763 0.000524 df H 24.646294 31.574241 19.640803 0.000093 -0.000389 -0.000270 df H 22.215687 33.141111 21.444851 0.000430 0.000410 0.000374 df H 22.713357 33.879796 6.343727 -0.000287 0.000246 0.000532 df H 23.123270 30.602598 5.523691 -0.000095 0.000503 0.000113 df H 25.193696 32.050619 7.775976 -0.000147 -0.000477 0.000232 df H 9.473795 29.064980 6.837727 0.000063 -0.000535 0.000263 df H 11.300738 31.321270 5.049740 -0.000639 0.000433 -0.000411 df H 11.590374 31.184067 8.434075 0.000942 -0.000497 -0.000403 df H 24.405574 22.401716 1.970382 0.000801 0.001269 0.000892 df H 21.153608 21.534023 1.518600 -0.000375 0.001396 -0.000699 df H 23.058144 19.927926 3.861000 -0.000101 -0.000249 0.000726 df H 30.720312 28.820317 5.818458 0.000046 -0.001049 0.002347 df H 32.510257 29.266021 8.650186 -0.001679 -0.001047 -0.000964 df H 29.385103 30.541032 8.424894 0.001841 -0.002226 -0.000126 df H 31.770577 30.108827 18.138723 -0.000925 -0.000596 0.000796 df H 32.389249 26.776968 18.336717 -0.001222 0.000852 -0.000394 df H 30.923206 28.406411 20.942974 -0.001280 0.000296 -0.000786 df H 21.031427 20.409139 24.089297 0.000650 -0.000385 -0.000985 df H 21.660311 23.535872 22.926561 0.002791 -0.001344 -0.000688 df H 23.551144 22.252029 25.445070 -0.000550 -0.000073 0.000508 df H 33.066272 22.348778 18.907236 0.000009 0.000506 0.000207 df H 34.334746 19.498663 20.247536 0.000414 -0.000380 -0.000340 df H 31.201484 20.538609 21.072785 0.000243 -0.000361 -0.000624 df H 28.837541 8.886284 17.769156 -0.001277 0.001290 0.000618 df H 27.068139 7.546244 20.330414 -0.000631 -0.000491 0.000221 df H 29.983717 9.205698 20.960040 0.000233 0.000748 0.000040 df H 27.792716 6.726264 7.900606 -0.000226 -0.000099 0.000931 df H 29.876834 8.630210 5.999547 0.000565 0.001195 0.000290 df H 26.509559 9.115459 5.850176 0.000085 -0.000067 0.000081 df H 32.531776 21.996965 7.025392 0.000180 0.000122 0.000203 df H 33.566770 19.336978 5.170542 0.000727 0.000646 -0.000351 df H 33.265594 19.059244 8.545393 -0.001218 -0.000125 -0.000773 df H 20.187424 13.241067 1.170786 -0.000250 0.000362 -0.000289 df H 19.558459 16.326081 2.462635 0.001054 0.000033 0.001234 df H 17.896621 13.612521 3.656333 0.003109 -0.001141 0.000659 df H 21.131878 3.421326 5.723412 -0.000356 0.000334 0.001530 df H 21.660900 2.108996 8.806424 -0.000608 0.000797 0.000209 df H 23.767415 4.478297 7.573533 -0.002352 0.000905 -0.000409 df H 21.784803 3.343280 20.633518 0.000193 -0.000109 -0.002205 df H 21.579784 2.076924 17.508347 0.000655 0.000956 0.000408 df H 18.887599 3.629198 18.896822 0.001987 0.001548 0.000540 df H 21.414902 14.778585 22.553781 -0.002360 -0.001274 -0.001521 df H 20.005460 12.764102 24.909988 -0.000144 -0.001180 -0.000129 df H 18.820482 15.923853 24.436274 -0.000774 -0.000744 -0.000946 df binding energy -20.8036679Ha -566.09685eV -13054.759kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.4419399Ha Electrostatic = -3.6526091Ha Exchange-correlation = 7.3687945Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3838358Ha ===================== Total DFT-D energy = -18978.9860780Ha Total Energy Binding E Time Iter Ef -18978.986078Ha -20.8036679Ha 58.7m 15 Df binding energy extrapolated to T=0K -20.8036679 Ha -566.09685 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 63 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.929201 11.284044 9.397804 2 S 7.691503 12.241308 11.268196 3 Au 8.383988 9.815168 4.595042 4 S 6.846470 9.806452 2.699803 5 Au 9.545602 12.849784 7.023792 6 Au 11.552237 14.109520 8.643756 7 Au 7.245159 13.396659 5.385576 8 Au 7.769485 8.197282 6.977043 9 Au 5.671444 9.293489 8.604143 10 Au 8.466462 5.929303 5.352937 11 Au 12.318510 11.888373 7.027893 12 Au 14.492472 10.747935 8.190099 13 Au 11.635631 14.251237 5.871429 14 Au 14.336705 10.686242 5.417488 15 Au 7.213754 11.071783 6.998578 16 S 4.790678 8.287267 10.602039 17 S 15.437530 10.048603 3.383364 18 Au 12.687891 8.990898 7.047456 19 Au 11.585318 10.330019 9.431390 20 S 13.062777 10.799337 11.320974 21 Au 10.616159 11.536698 4.643372 22 S 11.469265 12.782532 2.743508 23 Au 12.736409 6.622113 8.676690 24 S 11.202331 16.521861 5.131190 25 S 11.107411 15.309419 10.667860 26 Au 10.470214 7.068925 7.020642 27 S 14.026237 6.378328 10.681301 28 Au 12.875250 6.483949 5.897121 29 S 15.045322 5.720510 5.145503 30 S 16.632604 9.859861 8.917980 31 Au 8.362439 5.738641 8.117681 32 S 6.536592 4.322069 8.816814 33 S 7.327858 5.339161 3.329888 34 S 7.288759 14.654485 3.349526 35 Au 9.428802 8.511191 9.382985 36 S 9.173500 6.939774 11.225163 37 Au 10.997530 8.735023 4.633630 38 S 11.759098 7.358637 2.765841 39 Au 7.105918 13.534870 8.155931 40 Au 5.505583 9.302678 5.830484 41 S 3.742164 7.831932 5.052653 42 S 6.794815 15.820060 8.903162 43 Au 5.641784 6.281168 9.734871 44 Au 5.513061 6.576601 4.160007 45 Au 8.936977 15.595429 9.821698 46 Au 9.251872 15.614932 4.203715 47 Au 15.357859 8.101846 9.803188 48 Au 15.243731 7.862089 4.215081 49 Au 11.134678 5.350814 3.829863 50 S 10.440474 3.297699 4.754566 51 Au 11.072866 3.515685 7.003030 52 Au 10.401231 5.229711 10.158049 53 S 11.720154 3.491870 9.255332 54 Au 13.495743 13.277533 3.845688 55 S 15.596085 13.733747 4.807072 56 Au 15.085925 14.124591 7.061864 57 Au 13.967714 12.701594 10.270390 58 S 14.772651 14.695364 9.321156 59 Au 5.395469 11.328282 3.759560 60 S 3.970339 12.948213 4.693302 61 Au 3.823554 12.304837 6.943775 62 Au 5.620243 12.036568 10.156719 63 S 3.487881 11.749478 9.197777 64 Au 9.997787 10.022461 7.006783 65 C 2.845359 8.550037 3.620715 66 C 6.922118 3.559256 3.538460 67 C 2.971019 8.231382 10.354821 68 C 7.083956 3.298472 10.236873 69 C 2.392322 13.070368 9.851712 70 C 2.297097 12.640856 3.999269 71 C 7.691765 10.884646 1.466928 72 C 7.597958 10.859888 12.478745 73 C 5.604584 15.845659 10.301373 74 C 11.968174 16.921166 10.464300 75 C 12.307111 16.935209 3.725536 76 C 5.968010 15.917740 3.552762 77 C 12.003877 11.497988 1.539405 78 C 16.200055 15.335897 4.167872 79 C 16.458665 14.973541 9.992350 80 C 11.905865 11.546843 12.547158 81 C 17.257982 10.813991 10.353218 82 C 14.976222 4.821280 10.452249 83 C 14.870848 4.553062 3.742405 84 C 17.192122 10.547217 3.620200 85 C 10.414205 7.567573 1.523206 86 C 11.545595 2.016286 4.041068 87 C 11.083302 1.903362 9.927420 88 C 10.405942 7.550122 12.447202 89 H 2.433455 7.720131 3.031791 90 H 3.506774 9.167126 3.002130 91 H 2.031042 9.164109 4.029042 92 H 6.314188 3.408437 4.434619 93 H 7.871215 3.016048 3.637501 94 H 6.378108 3.221157 2.646356 95 H 2.531856 7.727011 11.225883 96 H 2.720375 7.694051 9.435925 97 H 2.615895 9.267704 10.290381 98 H 7.827831 2.590983 9.850000 99 H 6.211088 2.754488 10.621309 100 H 7.532573 3.910794 11.025961 101 H 2.364322 12.960780 10.941141 102 H 1.392411 12.898593 9.438138 103 H 2.746220 14.064469 9.572731 104 H 1.936733 11.642072 4.257295 105 H 2.375864 12.750688 2.911372 106 H 1.629026 13.408905 4.405643 107 H 7.103668 10.881526 0.539612 108 H 8.684674 10.454429 1.293699 109 H 7.780013 11.897945 1.863465 110 H 8.570896 10.813385 12.982166 111 H 7.387117 9.922890 11.958441 112 H 6.805531 11.092008 13.202215 113 H 5.903795 15.155308 11.096660 114 H 4.632825 15.542635 9.892437 115 H 5.551316 16.874495 10.682745 116 H 11.627045 17.426919 9.556214 117 H 13.042257 16.708369 10.393465 118 H 11.756036 17.537521 11.348127 119 H 12.019391 17.928416 3.356956 120 H 12.236307 16.194197 2.923011 121 H 13.331930 16.960457 4.114869 122 H 5.013317 15.380525 3.618369 123 H 5.980093 16.574502 2.672207 124 H 6.133362 16.501898 4.463120 125 H 12.914874 11.854477 1.042681 126 H 11.194008 11.395314 0.803608 127 H 12.201844 10.545404 2.043153 128 H 16.256489 15.251055 3.078996 129 H 17.203687 15.486911 4.577481 130 H 15.549927 16.161618 4.458262 131 H 16.812265 15.932905 9.598599 132 H 17.139653 14.169761 9.703373 133 H 16.363856 15.032026 11.082544 134 H 11.129352 10.800051 12.747507 135 H 11.462143 12.454647 12.132214 136 H 12.462729 11.775267 13.464951 137 H 17.497917 11.826464 10.005279 138 H 18.169165 10.318248 10.714534 139 H 16.511115 10.868564 11.151238 140 H 15.260170 4.702419 9.403033 141 H 14.323842 3.993301 10.758392 142 H 15.866700 4.871446 11.091576 143 H 14.707272 3.559386 4.180821 144 H 15.810140 4.566911 3.174824 145 H 14.028255 4.823693 3.095780 146 H 17.215075 11.640293 3.717677 147 H 17.762770 10.232688 2.736133 148 H 17.603394 10.085717 4.522027 149 H 10.682725 7.006871 0.619553 150 H 10.349891 8.639390 1.303170 151 H 9.470484 7.203436 1.934848 152 H 11.182508 1.810488 3.028699 153 H 11.462455 1.116033 4.660159 154 H 12.577175 2.369813 4.007741 155 H 11.528021 1.769187 10.918788 156 H 11.419530 1.099061 9.265018 157 H 9.994887 1.920489 9.999767 158 H 11.332278 7.820491 11.934947 159 H 10.586433 6.754472 13.181798 160 H 9.959370 8.426540 12.931119 ---------------------------------------------------------------------- Energy is -20.803667922 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.891 4.544 Dihedral: 7 39 9 40 -6.960 -5.496 Dihedral: 40 9 31 10 6.726 5.258 Dihedral: 10 31 23 28 -6.811 -5.341 Dihedral: 28 23 12 14 6.219 4.829 Dihedral: 14 12 6 13 -6.501 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 63 -18978.9860780 -0.0007641 0.003109 0.040946 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.601570Ha -20.4191600Ha 1.44E-02 58.8m 1 Ef -18978.595911Ha -20.4135011Ha 1.13E-02 58.8m 2 Ef -18978.603478Ha -20.4210683Ha 2.41E-03 58.9m 3 Ef -18978.602882Ha -20.4204723Ha 1.20E-03 58.9m 4 Ef -18978.602774Ha -20.4203636Ha 7.91E-04 59.0m 5 Ef -18978.602738Ha -20.4203279Ha 5.03E-04 59.0m 6 Ef -18978.602741Ha -20.4203307Ha 9.01E-05 59.0m 7 Ef -18978.602760Ha -20.4203502Ha 3.72E-05 59.1m 8 Ef -18978.602764Ha -20.4203537Ha 1.82E-05 59.1m 9 Ef -18978.602765Ha -20.4203550Ha 1.04E-05 59.2m 10 Ef -18978.602766Ha -20.4203562Ha 5.35E-06 59.2m 11 Ef -18978.602767Ha -20.4203572Ha 2.30E-06 59.3m 12 Ef -18978.602768Ha -20.4203578Ha 9.69E-07 59.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17024Ha -4.632eV Energy of Lowest Unoccupied Molecular Orbital: -0.11120Ha -3.026eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.866022 21.306573 17.755214 -0.000613 0.000319 0.000110 df S 14.536024 23.131601 21.286978 0.000678 0.000983 -0.000836 df Au 15.834336 18.561024 8.691869 -0.000395 0.001192 -0.000638 df S 12.941008 18.531022 5.105222 -0.000872 -0.000684 0.000924 df Au 18.038994 24.279088 13.275371 0.000471 -0.000995 0.000046 df Au 21.820151 26.670070 16.332941 0.003536 0.007837 0.000455 df Au 13.705781 25.324983 10.175897 -0.005506 0.005827 0.000023 df Au 14.681208 15.483816 13.182565 0.000138 -0.000146 0.000170 df Au 10.719732 17.561073 16.263806 -0.008065 -0.000391 -0.000868 df Au 15.987933 11.201854 10.114405 -0.002314 -0.009052 -0.000562 df Au 23.275156 22.466324 13.275845 -0.000974 -0.001294 -0.000855 df Au 27.382781 20.310001 15.466338 -0.009207 -0.002052 -0.000332 df Au 21.978857 26.928630 11.092011 -0.003605 -0.008250 0.000564 df Au 27.087012 20.183319 10.227912 0.007876 0.002323 0.000487 df Au 13.628857 20.925618 13.230063 0.001219 0.000011 -0.000776 df S 9.055841 15.653646 20.036820 -0.000970 -0.000343 -0.000175 df S 29.171813 18.974860 6.386145 0.000827 -0.001091 0.001256 df Au 23.980159 16.989103 13.320644 0.001133 0.001065 0.000209 df Au 21.900108 19.523145 17.815597 0.000387 0.000718 0.001416 df S 24.681025 20.407198 21.386188 0.001839 0.000143 -0.001508 df Au 20.062503 21.784713 8.784377 0.000067 -0.000242 0.000825 df S 21.672602 24.155649 5.190377 -0.000952 0.000634 0.001022 df Au 24.075933 12.517904 16.406144 0.005347 -0.007898 0.001344 df S 21.177323 31.220061 9.688813 0.000359 0.000404 -0.000302 df S 20.985930 28.931797 20.159515 0.000063 0.000107 -0.000934 df Au 19.787023 13.347023 13.269889 0.000459 0.000783 -0.000384 df S 26.510717 12.062462 20.193303 -0.000206 -0.000055 -0.001026 df Au 24.330480 12.250167 11.146829 -0.004478 0.007474 -0.000352 df S 28.429823 10.804860 9.724265 -0.000904 -0.000633 0.000062 df S 31.428141 18.642241 16.858071 -0.000302 0.000666 0.001924 df Au 15.793099 10.847871 15.346056 0.001546 0.006676 0.000600 df S 12.352014 8.158099 16.665765 0.000621 0.000113 -0.000234 df S 13.841590 10.099014 6.291093 -0.000817 -0.000611 0.001600 df S 13.780364 27.694432 6.324049 -0.000308 0.000035 0.001182 df Au 17.821294 16.080506 17.724112 0.000166 0.000918 0.000885 df S 17.337383 13.118613 21.204835 -0.001061 0.000129 -0.000936 df Au 20.779725 16.499925 8.761565 -0.000266 0.000611 -0.000878 df S 22.214225 13.907163 5.228364 0.001536 -0.000875 0.000961 df Au 13.438958 25.580499 15.411853 0.005726 -0.007015 0.000204 df Au 10.407016 17.582934 11.027049 0.008454 0.000645 -0.000185 df S 7.072000 14.813113 9.549239 0.000363 0.001391 -0.000004 df S 12.834005 29.897953 16.832724 0.000141 0.000424 0.000361 df Au 10.658018 11.861861 18.400502 0.000005 0.000384 -0.000008 df Au 10.416042 12.436335 7.860489 0.000916 0.000124 -0.000295 df Au 16.882007 29.475975 18.567776 0.000092 -0.000287 -0.000523 df Au 17.488473 29.510942 7.935096 -0.000392 -0.000612 0.000014 df Au 29.024544 15.316208 18.530460 -0.000470 -0.000317 -0.000424 df Au 28.806328 14.849700 7.960158 -0.000501 0.000897 -0.000658 df Au 21.038408 10.114430 7.234818 0.000903 0.000337 -0.000105 df S 19.738272 6.228315 8.984426 0.000050 0.000264 -0.000308 df Au 20.918987 6.662609 13.236305 0.000419 0.000235 0.000707 df Au 19.658867 9.887709 19.199968 0.000140 0.000239 0.000224 df S 22.138436 6.593977 17.488789 -0.001603 0.000565 0.000032 df Au 25.498929 25.079856 7.272370 -0.000948 -0.000985 -0.000961 df S 29.478024 25.966789 9.089250 0.000727 0.003784 -0.001098 df Au 28.501405 26.684372 13.342119 0.000302 -0.000372 -0.001927 df Au 26.389855 24.001923 19.410477 0.000748 -0.001213 0.000333 df S 27.922154 27.768013 17.614317 -0.000965 -0.000406 0.001271 df Au 10.198269 21.410066 7.099790 -0.000054 -0.000667 -0.000059 df S 7.496425 24.465059 8.872274 0.001173 -0.000642 0.000431 df Au 7.238640 23.247877 13.121123 -0.000008 -0.000015 0.000409 df Au 10.620171 22.738134 19.193593 -0.000111 -0.000114 0.000246 df S 6.589192 22.214574 17.374979 0.001376 0.000258 0.000268 df Au 18.894208 18.932735 13.234976 -0.000043 0.000230 -0.001463 df C 5.381998 16.164091 6.836446 -0.000094 -0.000195 -0.000020 df C 13.072429 6.738937 6.685387 0.000592 0.001155 -0.000039 df C 5.619324 15.541846 19.569299 0.000863 0.000153 -0.000035 df C 13.396898 6.235229 19.351643 -0.000364 0.000771 -0.000608 df C 4.531689 24.715150 18.620832 -0.000638 0.001245 0.000023 df C 4.338253 23.870265 7.551911 -0.001588 -0.000467 -0.000324 df C 14.542340 20.576268 2.794313 -0.000591 0.001002 -0.000307 df C 14.353597 20.513808 23.562066 -0.000642 -0.000787 0.000216 df C 10.587397 29.933552 19.476662 0.000265 -0.000081 -0.000222 df C 22.605513 31.980034 19.777810 -0.000273 -0.000449 0.000184 df C 23.263646 31.994306 7.030681 -0.000279 -0.000250 0.000377 df C 11.288679 30.083956 6.709898 0.000485 -0.000386 0.000132 df C 22.696035 21.725423 2.923491 -0.000436 -0.000324 0.001010 df C 30.595111 28.990731 7.873643 -0.000552 -0.000147 0.000496 df C 31.112240 28.277350 18.884376 0.001607 0.000024 0.000233 df C 22.489623 21.822960 23.689105 -0.000234 0.001329 0.000833 df C 32.604216 20.442064 19.569928 -0.000576 -0.000585 -0.001580 df C 28.314428 9.123862 19.756035 0.000167 -0.000039 0.000004 df C 28.093733 8.606125 7.065244 0.000057 0.000422 0.000289 df C 32.484769 19.916695 6.837568 -0.001025 -0.000046 -0.000110 df C 19.662808 14.304652 2.897792 -0.001342 -0.001256 -0.001067 df C 21.835526 3.815679 7.635590 0.001005 -0.001055 -0.001365 df C 20.927903 3.599374 18.762960 -0.000854 -0.001291 0.000788 df C 19.673381 14.269178 23.504202 0.001507 0.000108 0.000472 df H 4.596808 14.591121 5.732144 0.000290 -0.001456 0.000071 df H 6.635951 17.322159 5.660327 0.000192 0.000295 -0.000048 df H 3.843583 17.336483 7.595700 -0.000731 0.000890 0.000641 df H 11.936075 6.448812 8.388410 0.000295 0.001002 -0.000209 df H 14.863852 5.704675 6.855702 0.000490 -0.000485 0.000388 df H 12.032852 6.100097 5.005166 0.000131 -0.001153 -0.000676 df H 4.786215 14.578632 21.210645 -0.000456 -0.000057 0.001179 df H 5.142971 14.542431 17.821249 0.000617 -0.000108 -0.000305 df H 4.941319 17.499680 19.463059 -0.000288 0.000382 -0.000280 df H 14.794216 4.891256 18.616282 0.000366 0.000463 -0.000512 df H 11.751691 5.209338 20.094043 -0.000774 -0.000523 -0.000164 df H 14.260410 7.399080 20.830066 -0.000077 0.000362 0.000130 df H 4.479654 24.495038 20.677867 0.000588 -0.000696 -0.001320 df H 2.642199 24.411101 17.829464 0.000928 -0.000096 0.000450 df H 5.215613 26.590763 18.108655 -0.000965 -0.002258 -0.000068 df H 3.670758 21.975833 8.030453 0.000424 0.000941 0.000264 df H 4.489872 24.085675 5.495805 0.001343 0.000054 0.000042 df H 3.063856 25.305224 8.334959 0.000706 0.000371 0.000225 df H 13.428801 20.601047 1.040973 -0.000332 0.000341 -0.001391 df H 16.411491 19.749932 2.458308 -0.000597 -0.000843 0.001524 df H 14.730388 22.486551 3.554964 -0.002218 -0.001816 0.000794 df H 16.195371 20.417953 24.510809 0.000291 0.000984 -0.000396 df H 13.943159 18.743903 22.577218 -0.000304 0.001968 -0.001495 df H 12.860396 20.942575 24.938384 -0.000926 0.000592 0.000303 df H 11.150383 28.616571 20.971996 0.000244 -0.000318 0.000247 df H 8.746850 29.373943 18.702123 -0.000172 -0.000205 -0.000863 df H 10.489212 31.875127 20.209008 -0.000044 0.001224 -0.000094 df H 21.975350 32.928022 18.049378 -0.000560 -0.000514 -0.000253 df H 24.638419 31.582991 19.658371 0.000381 -0.000342 -0.000369 df H 22.195539 33.153585 21.443147 0.000525 0.001026 0.001176 df H 22.714913 33.868489 6.325271 -0.000411 0.000902 0.000470 df H 23.135114 30.582913 5.521956 -0.000216 -0.000004 -0.000168 df H 25.199214 32.052576 7.770448 0.000052 -0.000438 0.000455 df H 9.480547 29.071291 6.815558 -0.000286 -0.000655 0.000116 df H 11.317351 31.336157 5.052176 -0.000876 0.000755 -0.000898 df H 11.589681 31.178287 8.441499 0.000925 0.000021 0.000339 df H 24.407098 22.403372 1.965974 0.001298 0.000949 0.000618 df H 21.156156 21.511832 1.544281 -0.000843 0.001783 -0.001021 df H 23.099090 19.937324 3.888057 0.000379 -0.000211 0.001089 df H 30.707362 28.818126 5.818329 -0.000234 -0.001229 0.002682 df H 32.483754 29.298370 8.657006 -0.002095 -0.001039 -0.000704 df H 29.355135 30.543877 8.409693 0.002476 -0.002749 -0.000169 df H 31.793415 30.081412 18.126690 -0.000801 -0.000267 0.000244 df H 32.388908 26.745726 18.348050 -0.001112 0.000779 -0.000438 df H 30.924415 28.395149 20.943947 -0.001603 0.000041 -0.000526 df H 21.035370 20.402402 24.078964 0.000848 -0.000275 -0.001300 df H 21.631854 23.525730 22.896720 0.002561 -0.001111 -0.000403 df H 23.537318 22.283438 25.420019 -0.000429 0.000278 0.000786 df H 33.069948 22.354185 18.915211 0.000191 0.000702 0.000185 df H 34.321613 19.500322 20.260601 0.000772 -0.000473 -0.000264 df H 31.187063 20.550541 21.073536 -0.000022 -0.000465 -0.000410 df H 28.863387 8.906863 17.772931 -0.001162 0.000898 -0.000281 df H 27.084286 7.546436 20.315817 -0.000786 -0.001383 0.000299 df H 29.991348 9.208348 20.977458 0.000881 0.000411 0.000626 df H 27.772303 6.724142 7.883622 -0.000397 -0.000666 0.000924 df H 29.874669 8.626735 5.999476 0.001088 0.001171 0.000186 df H 26.505305 9.127828 5.839361 -0.000534 -0.000032 -0.000289 df H 32.534578 21.985505 7.006287 0.000440 0.000743 0.000250 df H 33.569396 19.311227 5.171547 0.001130 0.000569 -0.001169 df H 33.259158 19.057893 8.553576 -0.000798 -0.000366 0.000162 df H 20.149383 13.229195 1.192331 -0.000227 0.000050 -0.000544 df H 19.562560 16.329254 2.472472 0.001139 -0.000059 0.001567 df H 17.871350 13.642897 3.682173 0.002571 -0.001062 0.000424 df H 21.168398 3.443244 5.710643 -0.000587 0.000412 0.000783 df H 21.667800 2.110521 8.797523 -0.000347 0.001165 0.000484 df H 23.786385 4.480768 7.603887 -0.002504 0.000797 -0.000049 df H 21.747866 3.360894 20.649759 0.000612 0.000044 -0.001347 df H 21.574507 2.075924 17.521666 0.000190 0.001183 0.000173 df H 18.869649 3.624759 18.869082 0.002113 0.001364 0.000101 df H 21.429937 14.767603 22.537402 -0.001725 -0.001385 -0.001491 df H 20.015295 12.773560 24.901688 0.000271 -0.001180 0.000015 df H 18.833779 15.933674 24.411527 -0.001258 -0.000325 -0.000824 df binding energy -20.8043565Ha -566.11559eV -13055.192kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.5699821Ha Electrostatic = -3.5251134Ha Exchange-correlation = 7.3688153Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3839987Ha ===================== Total DFT-D energy = -18978.9867666Ha Total Energy Binding E Time Iter Ef -18978.986767Ha -20.8043565Ha 59.6m 14 Df binding energy extrapolated to T=0K -20.8043565 Ha -566.11559 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 64 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.925115 11.274953 9.395655 2 S 7.692133 12.240716 11.264584 3 Au 8.379170 9.822071 4.599539 4 S 6.848087 9.806194 2.701567 5 Au 9.545824 12.847940 7.025024 6 Au 11.546727 14.113193 8.643020 7 Au 7.252787 13.401404 5.384853 8 Au 7.768960 8.193682 6.975913 9 Au 5.672638 9.292920 8.606435 10 Au 8.460450 5.927766 5.352313 11 Au 12.316682 11.888667 7.025274 12 Au 14.490344 10.747590 8.184433 13 Au 11.630710 14.250017 5.869639 14 Au 14.333829 10.680552 5.412378 15 Au 7.212081 11.073360 7.001048 16 S 4.792145 8.283553 10.603029 17 S 15.437058 10.041063 3.379402 18 Au 12.689753 8.990246 7.048981 19 Au 11.589038 10.331203 9.427608 20 S 13.060636 10.799024 11.317083 21 Au 10.616620 11.527974 4.648492 22 S 11.468647 12.782619 2.746629 23 Au 12.740435 6.624189 8.681758 24 S 11.206556 16.520945 5.127099 25 S 11.105276 15.310047 10.667956 26 Au 10.470841 7.062940 7.022123 27 S 14.028867 6.383180 10.685836 28 Au 12.875135 6.482509 5.898648 29 S 15.044414 5.717685 5.145859 30 S 16.631056 9.865049 8.920907 31 Au 8.357348 5.740446 8.120783 32 S 6.536404 4.317080 8.819143 33 S 7.324654 5.344168 3.329103 34 S 7.292255 14.655262 3.346543 35 Au 9.430623 8.509437 9.379196 36 S 9.174548 6.942071 11.221116 37 Au 10.996157 8.731384 4.636421 38 S 11.755262 7.359354 2.766731 39 Au 7.111591 13.536617 8.155602 40 Au 5.507156 9.304488 5.835263 41 S 3.742341 7.838762 5.053239 42 S 6.791463 15.821315 8.907494 43 Au 5.639980 6.277026 9.737126 44 Au 5.511932 6.581025 4.159592 45 Au 8.933573 15.598014 9.825644 46 Au 9.254501 15.616518 4.199072 47 Au 15.359127 8.104988 9.805897 48 Au 15.243652 7.858123 4.212334 49 Au 11.133046 5.352326 3.828501 50 S 10.445044 3.295882 4.754354 51 Au 11.069851 3.525701 7.004351 52 Au 10.403024 5.232350 10.160186 53 S 11.715156 3.489382 9.254669 54 Au 13.493452 13.271688 3.848373 55 S 15.599098 13.741033 4.809824 56 Au 15.082294 14.120762 7.060345 57 Au 13.964910 12.701271 10.271582 58 S 14.775767 14.694200 9.321095 59 Au 5.396691 11.329719 3.757047 60 S 3.966937 12.946352 4.695005 61 Au 3.830523 12.302246 6.943399 62 Au 5.619952 12.032503 10.156812 63 S 3.486850 11.755446 9.194443 64 Au 9.998384 10.018772 7.003648 65 C 2.848031 8.553668 3.617691 66 C 6.917632 3.566092 3.537755 67 C 2.973618 8.224391 10.355627 68 C 7.089333 3.299541 10.240448 69 C 2.398067 13.078694 9.853720 70 C 2.295705 12.631600 3.996299 71 C 7.695475 10.888492 1.478687 72 C 7.595596 10.855440 12.468509 73 C 5.602609 15.840154 10.306606 74 C 11.962322 16.923105 10.465966 75 C 12.310592 16.930657 3.720476 76 C 5.973712 15.919744 3.550725 77 C 12.010225 11.496599 1.547045 78 C 16.190236 15.341234 4.166553 79 C 16.463888 14.963729 9.993181 80 C 11.900996 11.548213 12.535735 81 C 17.253408 10.817474 10.355960 82 C 14.983350 4.828140 10.454443 83 C 14.866563 4.554165 3.738766 84 C 17.190200 10.539461 3.618285 85 C 10.405110 7.569696 1.533445 86 C 11.554863 2.019170 4.040580 87 C 11.074570 1.904707 9.928931 88 C 10.410705 7.550924 12.437888 89 H 2.432526 7.721289 3.033320 90 H 3.511594 9.166492 2.995316 91 H 2.033937 9.174072 4.019471 92 H 6.316299 3.412565 4.438956 93 H 7.865612 3.018784 3.627881 94 H 6.367511 3.228032 2.648620 95 H 2.532756 7.714680 11.224190 96 H 2.721543 7.695523 9.430599 97 H 2.614834 9.260432 10.299408 98 H 7.828762 2.588341 9.851312 99 H 6.218727 2.756663 10.633310 100 H 7.546284 3.915425 11.022796 101 H 2.370531 12.962216 10.942256 102 H 1.398191 12.917798 9.434946 103 H 2.759983 14.071226 9.582688 104 H 1.942481 11.629110 4.249533 105 H 2.375938 12.745590 2.908255 106 H 1.621323 13.390948 4.410670 107 H 7.106215 10.901605 0.550859 108 H 8.684587 10.451214 1.300880 109 H 7.794986 11.899370 1.881206 110 H 8.570221 10.804716 12.970561 111 H 7.378402 9.918846 11.947349 112 H 6.805429 11.082334 13.196824 113 H 5.900529 15.143237 11.097902 114 H 4.628634 15.544021 9.896737 115 H 5.550652 16.867591 10.694147 116 H 11.628855 17.424759 9.551319 117 H 13.038090 16.712999 10.402762 118 H 11.745374 17.544121 11.347225 119 H 12.020214 17.922432 3.347189 120 H 12.242575 16.183780 2.922093 121 H 13.334850 16.961493 4.111944 122 H 5.016889 15.383864 3.606638 123 H 5.988884 16.582380 2.673496 124 H 6.132995 16.498839 4.467049 125 H 12.915680 11.855354 1.040348 126 H 11.195356 11.383571 0.817198 127 H 12.223512 10.550377 2.057471 128 H 16.249636 15.249896 3.078927 129 H 17.189662 15.504030 4.581090 130 H 15.534069 16.163124 4.450218 131 H 16.824351 15.918398 9.592231 132 H 17.139472 14.153229 9.709370 133 H 16.364496 15.026066 11.083060 134 H 11.131438 10.796486 12.742039 135 H 11.447084 12.449280 12.116423 136 H 12.455412 11.791888 13.451695 137 H 17.499863 11.829325 10.009499 138 H 18.162216 10.319126 10.721449 139 H 16.503483 10.874878 11.151635 140 H 15.273847 4.713309 9.405030 141 H 14.332387 3.993402 10.750667 142 H 15.870738 4.872848 11.100793 143 H 14.696470 3.558263 4.171833 144 H 15.808994 4.565072 3.174786 145 H 14.026004 4.830238 3.090057 146 H 17.216557 11.634228 3.707568 147 H 17.764159 10.219061 2.736665 148 H 17.599989 10.085003 4.526358 149 H 10.662594 7.000588 0.630954 150 H 10.352061 8.641069 1.308376 151 H 9.457111 7.219510 1.948522 152 H 11.201834 1.822086 3.021942 153 H 11.466106 1.116839 4.655449 154 H 12.587213 2.371120 4.023804 155 H 11.508475 1.778509 10.927382 156 H 11.416737 1.098532 9.272066 157 H 9.985388 1.918140 9.985088 158 H 11.340234 7.814679 11.926279 159 H 10.591638 6.759477 13.177406 160 H 9.966407 8.431737 12.918024 ---------------------------------------------------------------------- Energy is -20.804356549 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.732 4.544 Dihedral: 7 39 9 40 -6.990 -5.496 Dihedral: 40 9 31 10 6.631 5.258 Dihedral: 10 31 23 28 -6.794 -5.341 Dihedral: 28 23 12 14 6.136 4.829 Dihedral: 14 12 6 13 -6.529 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 64 -18978.9867666 -0.0006886 0.003784 0.030739 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.602495Ha -20.4200846Ha 1.44E-02 59.7m 1 Ef -18978.596469Ha -20.4140593Ha 1.13E-02 59.7m 2 Ef -18978.604032Ha -20.4216224Ha 2.40E-03 59.7m 3 Ef -18978.603442Ha -20.4210316Ha 1.18E-03 59.8m 4 Ef -18978.603336Ha -20.4209263Ha 7.74E-04 59.8m 5 Ef -18978.603305Ha -20.4208948Ha 5.11E-04 59.9m 6 Ef -18978.603308Ha -20.4208977Ha 9.02E-05 59.9m 7 Ef -18978.603327Ha -20.4209174Ha 3.73E-05 60.0m 8 Ef -18978.603331Ha -20.4209210Ha 1.84E-05 60.0m 9 Ef -18978.603332Ha -20.4209223Ha 1.04E-05 60.1m 10 Ef -18978.603333Ha -20.4209234Ha 5.79E-06 60.1m 11 Ef -18978.603335Ha -20.4209245Ha 2.39E-06 60.2m 12 Ef -18978.603335Ha -20.4209250Ha 1.03E-06 60.2m 13 Ef -18978.603335Ha -20.4209251Ha 6.18E-07 60.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17021Ha -4.632eV Energy of Lowest Unoccupied Molecular Orbital: -0.11118Ha -3.025eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.852906 21.282314 17.750746 -0.000941 -0.000354 0.000115 df S 14.534776 23.125364 21.283256 0.000910 0.001117 -0.000467 df Au 15.829362 18.583044 8.701436 -0.000446 0.001879 -0.000570 df S 12.950563 18.535576 5.106987 -0.000081 -0.000644 0.000169 df Au 18.038277 24.275957 13.277460 0.000311 -0.000770 0.000058 df Au 21.807837 26.675439 16.330203 0.003304 0.007884 0.000588 df Au 13.719633 25.331604 10.172977 -0.005261 0.005930 -0.000123 df Au 14.681847 15.478762 13.179260 0.000269 -0.000519 0.000106 df Au 10.719764 17.558923 16.269361 -0.008169 -0.000408 -0.000728 df Au 15.974629 11.200849 10.114092 -0.002735 -0.009145 -0.001094 df Au 23.273792 22.468887 13.272597 -0.001147 -0.001381 -0.000856 df Au 27.379469 20.310266 15.462007 -0.009410 -0.002362 -0.000504 df Au 21.971295 26.925686 11.083080 -0.003721 -0.008072 0.000315 df Au 27.082114 20.170935 10.219155 0.007889 0.002104 0.000297 df Au 13.621491 20.927680 13.234914 0.000968 -0.000345 -0.000771 df S 9.059007 15.648005 20.039514 -0.000509 -0.000138 -0.000164 df S 29.170723 18.964975 6.377302 0.000674 -0.001315 0.001043 df Au 23.981028 16.987693 13.323764 0.001150 0.001419 0.000426 df Au 21.901983 19.529867 17.806397 0.000833 0.000890 0.001498 df S 24.668571 20.409237 21.381340 0.001008 0.000164 -0.000944 df Au 20.071086 21.769429 8.791101 -0.000242 -0.001273 0.001580 df S 21.676486 24.154704 5.188709 -0.000887 0.000932 0.000386 df Au 24.083717 12.523441 16.412673 0.005504 -0.007826 0.001651 df S 21.183873 31.216880 9.683579 0.000495 0.000058 -0.000195 df S 20.982458 28.932855 20.161343 0.000196 -0.000180 -0.000866 df Au 19.788492 13.334997 13.271226 0.000483 0.000797 -0.000377 df S 26.516902 12.072086 20.202336 -0.000506 0.000792 -0.000767 df Au 24.328906 12.248565 11.144803 -0.004638 0.007472 -0.000551 df S 28.431295 10.803427 9.725412 -0.000522 -0.000060 0.000470 df S 31.426623 18.650493 16.858960 -0.000392 0.000684 0.001857 df Au 15.788585 10.855619 15.356704 0.001629 0.007119 0.000770 df S 12.351770 8.150789 16.669202 0.000621 -0.000136 -0.000258 df S 13.838906 10.106195 6.286512 -0.000676 -0.000161 0.001504 df S 13.786320 27.696930 6.316525 -0.000173 -0.000179 0.000908 df Au 17.829996 16.073811 17.715597 0.000153 0.001045 0.000920 df S 17.345671 13.122582 21.200276 -0.000858 0.000410 -0.000842 df Au 20.773361 16.492688 8.768213 -0.000237 0.000703 -0.000811 df S 22.200141 13.911468 5.228566 0.001043 -0.000541 0.000231 df Au 13.449349 25.582206 15.414824 0.006166 -0.007087 0.000067 df Au 10.411641 17.585382 11.032291 0.008948 0.000672 0.000361 df S 7.073637 14.818935 9.550710 0.000618 0.001097 0.000239 df S 12.829102 29.898291 16.837885 0.000197 0.000468 0.000245 df Au 10.653119 11.854414 18.404701 -0.000343 0.000577 0.000127 df Au 10.413875 12.440291 7.857778 0.000971 -0.000050 -0.000373 df Au 16.876650 29.482370 18.575409 0.000042 -0.000107 -0.000442 df Au 17.492256 29.516436 7.926984 -0.000504 -0.000478 -0.000040 df Au 29.031106 15.320418 18.534055 -0.000402 -0.000561 -0.000370 df Au 28.809409 14.843398 7.954440 -0.000370 0.000942 -0.000777 df Au 21.030878 10.116792 7.228029 0.000800 0.000860 -0.000552 df S 19.747137 6.224048 8.982855 0.000403 -0.000514 0.000023 df Au 20.912390 6.681983 13.237240 0.000241 0.000918 0.000883 df Au 19.667923 9.891102 19.208430 0.000149 0.000901 0.000886 df S 22.132435 6.586901 17.487528 -0.001649 -0.000296 -0.000374 df Au 25.499495 25.068546 7.273553 -0.001819 -0.001520 -0.001486 df S 29.483046 25.976202 9.095664 0.001568 0.004579 -0.000276 df Au 28.494584 26.678124 13.342519 0.000022 -0.000695 -0.002280 df Au 26.380056 24.005787 19.416412 0.000260 -0.001437 0.000971 df S 27.929687 27.767130 17.613742 -0.000542 0.000052 0.000803 df Au 10.203095 21.416596 7.090970 0.000416 -0.000643 -0.000710 df S 7.488577 24.463080 8.873896 0.000399 -0.000381 0.001364 df Au 7.252734 23.242625 13.119500 0.000545 -0.000315 0.000587 df Au 10.616985 22.726775 19.198995 0.000086 -0.000622 0.000886 df S 6.584622 22.225623 17.368596 0.000765 0.001012 -0.000564 df Au 18.895468 18.926695 13.231155 0.000180 0.000145 -0.001888 df C 5.386374 16.169317 6.834288 0.000061 -0.000378 0.000342 df C 13.065799 6.747448 6.684524 0.000639 0.001607 -0.000115 df C 5.622451 15.531643 19.570576 0.001429 -0.000112 0.000225 df C 13.403607 6.235362 19.357235 -0.000477 0.000831 -0.000607 df C 4.537513 24.727637 18.623105 -0.000451 0.000521 0.000174 df C 4.335066 23.858375 7.547963 -0.000960 -0.000214 -0.000655 df C 14.551228 20.581557 2.809684 -0.001470 -0.000454 0.000846 df C 14.353647 20.506503 23.549110 -0.000575 0.000803 -0.000883 df C 10.584896 29.926347 19.483893 0.000430 -0.000121 -0.000378 df C 22.597506 31.983206 19.780313 -0.000752 -0.000880 0.000430 df C 23.268604 31.988720 7.023171 -0.000342 -0.000213 0.000394 df C 11.296210 30.087462 6.706515 0.000968 -0.000614 -0.000062 df C 22.704399 21.721171 2.930876 -0.000338 -0.000149 0.001031 df C 30.583487 29.001239 7.871795 -0.000603 -0.000768 0.000409 df C 31.121304 28.264733 18.884881 0.001198 0.000022 0.000460 df C 22.479845 21.823531 23.673571 0.000923 0.000318 -0.000312 df C 32.598777 20.447549 19.574783 -0.000525 -0.000591 -0.001560 df C 28.322672 9.133506 19.759131 -0.000230 0.000902 0.000265 df C 28.087549 8.607361 7.061422 0.000005 0.000480 0.000368 df C 32.482738 19.906162 6.835337 -0.001609 -0.000357 -0.000318 df C 19.648822 14.310298 2.911571 0.000055 -0.001265 0.000256 df C 21.849291 3.817833 7.634624 0.000393 -0.000813 -0.001213 df C 20.915781 3.599701 18.765513 -0.000282 -0.000592 0.000573 df C 19.679056 14.272970 23.492776 0.000187 -0.000734 -0.000568 df H 4.595611 14.594623 5.735700 0.000092 -0.001507 0.000104 df H 6.641404 17.322176 5.652164 0.000253 0.000634 -0.000315 df H 3.847048 17.349217 7.581583 -0.001000 0.001070 0.000254 df H 11.938202 6.451154 8.393909 0.000139 0.000611 0.000126 df H 14.854776 5.707843 6.842052 0.000240 -0.000573 0.000299 df H 12.018920 6.110034 5.008819 0.000367 -0.001173 -0.000568 df H 4.786167 14.563016 21.207736 -0.000706 0.000116 0.001338 df H 5.141133 14.545292 17.814361 0.000219 -0.000163 -0.000841 df H 4.940663 17.488778 19.475443 -0.000421 0.000194 -0.000267 df H 14.794103 4.885847 18.620201 0.000176 0.000481 -0.000412 df H 11.761885 5.211607 20.110003 -0.000670 -0.000725 -0.000267 df H 14.278279 7.404004 20.825637 0.000093 0.000525 0.000079 df H 4.488045 24.498233 20.680251 0.000944 -0.000547 -0.000896 df H 2.647436 24.437918 17.824282 0.000574 -0.000047 -0.000062 df H 5.227842 26.605982 18.125146 -0.001011 -0.001893 0.000021 df H 3.670131 21.960172 8.018237 0.000031 0.000908 0.000230 df H 4.486738 24.077587 5.490890 0.001428 -0.000269 -0.000527 df H 3.051905 25.281101 8.342550 0.000355 0.000382 0.000831 df H 13.434037 20.627324 1.058912 -0.000408 0.000661 -0.001301 df H 16.414226 19.745389 2.464551 -0.000685 -0.000828 0.001775 df H 14.760325 22.493003 3.567930 -0.001912 -0.000997 0.000441 df H 16.197304 20.408589 24.496024 0.000513 0.001130 -0.000263 df H 13.934976 18.730346 22.573447 -0.000834 0.001046 -0.001300 df H 12.864130 20.923918 24.933364 -0.000989 0.000004 0.000345 df H 11.145616 28.601689 20.974364 0.000299 -0.000505 0.000437 df H 8.740431 29.377097 18.711099 -0.000261 -0.000006 -0.000708 df H 10.488820 31.865400 20.223190 -0.000240 0.001210 -0.000203 df H 21.980665 32.927355 18.043276 -0.000368 -0.000276 -0.000753 df H 24.632039 31.589787 19.671331 0.000386 -0.000222 -0.000474 df H 22.181613 33.162417 21.441632 0.000652 0.001290 0.001522 df H 22.715171 33.860338 6.312267 -0.000436 0.001227 0.000483 df H 23.144150 30.569309 5.520300 -0.000288 -0.000367 -0.000326 df H 25.203564 32.055515 7.764837 0.000160 -0.000401 0.000565 df H 9.486157 29.076632 6.798712 -0.000324 -0.000550 0.000021 df H 11.328318 31.346687 5.054184 -0.001045 0.000726 -0.000909 df H 11.585421 31.176088 8.445662 0.000691 0.000427 0.000790 df H 24.405349 22.397055 1.955251 0.001249 0.000508 0.000642 df H 21.154882 21.493880 1.566248 -0.000759 0.002137 -0.000662 df H 23.126142 19.942443 3.903850 0.000565 0.000078 0.001109 df H 30.697810 28.818109 5.815987 -0.000508 -0.001380 0.002107 df H 32.467494 29.324187 8.663220 -0.001918 -0.000880 -0.000190 df H 29.336868 30.554839 8.396914 0.002495 -0.002187 -0.000052 df H 31.811193 30.062812 18.115934 -0.000610 0.000138 -0.000356 df H 32.397417 26.726789 18.358708 -0.000561 0.000554 -0.000431 df H 30.928458 28.386958 20.944896 -0.001778 -0.000268 -0.000086 df H 21.035740 20.396585 24.074870 0.000953 -0.000132 -0.001602 df H 21.601115 23.520021 22.887123 0.002071 -0.000655 0.000040 df H 23.527810 22.303894 25.398955 -0.000393 0.000602 0.000650 df H 33.073128 22.358150 18.922047 0.000283 0.000647 0.000209 df H 34.311929 19.501795 20.269550 0.000736 -0.000370 -0.000327 df H 31.177610 20.559181 21.074875 -0.000098 -0.000505 -0.000282 df H 28.882442 8.916902 17.776621 -0.000941 0.000341 -0.000923 df H 27.096193 7.546917 20.304897 -0.000482 -0.001880 0.000218 df H 29.995135 9.205621 20.989473 0.001138 -0.000005 0.000893 df H 27.758573 6.721832 7.869606 -0.000430 -0.000920 0.000593 df H 29.871639 8.623203 6.000353 0.001211 0.001085 0.000290 df H 26.502164 9.135334 5.832684 -0.000852 -0.000130 -0.000523 df H 32.536133 21.976619 6.992520 0.000602 0.000980 0.000287 df H 33.570355 19.292832 5.173168 0.001167 0.000580 -0.001447 df H 33.257571 19.058654 8.559474 -0.000319 -0.000416 0.000815 df H 20.123848 13.221736 1.210009 -0.000239 -0.000230 -0.000567 df H 19.564613 16.332877 2.475460 0.001116 -0.000317 0.001878 df H 17.843626 13.670537 3.687499 0.001672 -0.000966 -0.000013 df H 21.194648 3.457674 5.700321 -0.000882 0.000404 -0.000133 df H 21.674759 2.108423 8.789938 0.000041 0.001247 0.000773 df H 23.805562 4.471928 7.623317 -0.002018 0.000513 0.000168 df H 21.721630 3.375501 20.663301 0.001068 0.000252 -0.000247 df H 21.568672 2.070665 17.532651 -0.000327 0.001018 -0.000286 df H 18.854705 3.610233 18.850917 0.001565 0.000789 -0.000233 df H 21.446693 14.767116 22.539197 -0.000819 -0.001356 -0.001213 df H 20.023562 12.785380 24.898531 0.000742 -0.001016 0.000028 df H 18.839798 15.941369 24.395126 -0.001466 -0.000186 -0.000810 df binding energy -20.8049170Ha -566.13084eV -13055.543kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.6587085Ha Electrostatic = -3.4366680Ha Exchange-correlation = 7.3685290Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3839919Ha ===================== Total DFT-D energy = -18978.9873271Ha Total Energy Binding E Time Iter Ef -18978.987327Ha -20.8049170Ha 60.5m 15 Df binding energy extrapolated to T=0K -20.8049170 Ha -566.13084 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 65 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.918174 11.262116 9.393290 2 S 7.691472 12.237416 11.262614 3 Au 8.376538 9.833723 4.604602 4 S 6.853143 9.808604 2.702501 5 Au 9.545445 12.846283 7.026129 6 Au 11.540210 14.116034 8.641572 7 Au 7.260117 13.404907 5.383308 8 Au 7.769299 8.191008 6.974164 9 Au 5.672655 9.291782 8.609375 10 Au 8.453410 5.927234 5.352147 11 Au 12.315960 11.890023 7.023556 12 Au 14.488591 10.747730 8.182142 13 Au 11.626709 14.248459 5.864913 14 Au 14.331237 10.673999 5.407744 15 Au 7.208183 11.074451 7.003615 16 S 4.793820 8.280567 10.604454 17 S 15.436482 10.035833 3.374723 18 Au 12.690214 8.989500 7.050632 19 Au 11.590030 10.334761 9.422739 20 S 13.054045 10.800103 11.314518 21 Au 10.621161 11.519885 4.652050 22 S 11.470703 12.782119 2.745747 23 Au 12.744554 6.627120 8.685213 24 S 11.210023 16.519261 5.124329 25 S 11.103438 15.310607 10.668923 26 Au 10.471619 7.056577 7.022830 27 S 14.032140 6.388273 10.690616 28 Au 12.874303 6.481661 5.897576 29 S 15.045194 5.716927 5.146466 30 S 16.630253 9.869416 8.921378 31 Au 8.354959 5.744546 8.126418 32 S 6.536275 4.313212 8.820962 33 S 7.323234 5.347968 3.326679 34 S 7.295406 14.656584 3.342561 35 Au 9.435228 8.505894 9.374690 36 S 9.178934 6.944171 11.218703 37 Au 10.992789 8.727555 4.639938 38 S 11.747809 7.361632 2.766838 39 Au 7.117089 13.537521 8.157174 40 Au 5.509603 9.305784 5.838037 41 S 3.743207 7.841843 5.054018 42 S 6.788869 15.821495 8.910225 43 Au 5.637388 6.273086 9.739348 44 Au 5.510785 6.583119 4.158157 45 Au 8.930739 15.601398 9.829683 46 Au 9.256503 15.619425 4.194779 47 Au 15.362600 8.107216 9.807800 48 Au 15.245283 7.854788 4.209308 49 Au 11.129061 5.353576 3.824908 50 S 10.449735 3.293625 4.753522 51 Au 11.066360 3.535953 7.004846 52 Au 10.407817 5.234146 10.164663 53 S 11.711980 3.485638 9.254002 54 Au 13.493752 13.265703 3.848998 55 S 15.601756 13.746014 4.813218 56 Au 15.078685 14.117455 7.060557 57 Au 13.959724 12.703316 10.274723 58 S 14.779754 14.693733 9.320791 59 Au 5.399245 11.333175 3.752380 60 S 3.962784 12.945304 4.695864 61 Au 3.837982 12.299468 6.942540 62 Au 5.618267 12.026491 10.159670 63 S 3.484432 11.761293 9.191065 64 Au 9.999051 10.015576 7.001626 65 C 2.850346 8.556434 3.616549 66 C 6.914123 3.570596 3.537298 67 C 2.975273 8.218991 10.356303 68 C 7.092884 3.299612 10.243408 69 C 2.401149 13.085302 9.854923 70 C 2.294018 12.625308 3.994210 71 C 7.700178 10.891291 1.486821 72 C 7.595623 10.851574 12.461652 73 C 5.601286 15.836341 10.310432 74 C 11.958085 16.924784 10.467291 75 C 12.313215 16.927702 3.716502 76 C 5.977697 15.921599 3.548935 77 C 12.014650 11.494348 1.550953 78 C 16.184084 15.346795 4.165574 79 C 16.468685 14.957053 9.993449 80 C 11.895821 11.548515 12.527514 81 C 17.250530 10.820377 10.358529 82 C 14.987712 4.833243 10.456082 83 C 14.863291 4.554819 3.736743 84 C 17.189125 10.533887 3.617104 85 C 10.397709 7.572684 1.540737 86 C 11.562147 2.020310 4.040069 87 C 11.068154 1.904880 9.930282 88 C 10.413708 7.552931 12.431842 89 H 2.431893 7.723142 3.035202 90 H 3.514480 9.166501 2.990996 91 H 2.035770 9.180810 4.012001 92 H 6.317424 3.413803 4.441865 93 H 7.860809 3.020461 3.620658 94 H 6.360139 3.233291 2.650553 95 H 2.532731 7.706416 11.222651 96 H 2.720570 7.697037 9.426954 97 H 2.614486 9.254663 10.305960 98 H 7.828702 2.585479 9.853386 99 H 6.224121 2.757864 10.641756 100 H 7.555740 3.918030 11.020453 101 H 2.374971 12.963907 10.943517 102 H 1.400963 12.931989 9.432204 103 H 2.766455 14.079279 9.591414 104 H 1.942150 11.620823 4.243068 105 H 2.374279 12.741310 2.905654 106 H 1.614998 13.378182 4.414688 107 H 7.108986 10.915510 0.560352 108 H 8.686034 10.448810 1.304184 109 H 7.810828 11.902784 1.888067 110 H 8.571244 10.799760 12.962738 111 H 7.374072 9.911672 11.945354 112 H 6.807405 11.072460 13.194168 113 H 5.898006 15.135362 11.099155 114 H 4.625237 15.545690 9.901487 115 H 5.550444 16.862443 10.701651 116 H 11.631667 17.424406 9.548091 117 H 13.034714 16.716596 10.409620 118 H 11.738004 17.548795 11.346423 119 H 12.020351 17.918119 3.340308 120 H 12.247357 16.176582 2.921217 121 H 13.337152 16.963048 4.108975 122 H 5.019858 15.386691 3.597724 123 H 5.994688 16.587952 2.674559 124 H 6.130741 16.497675 4.469252 125 H 12.914755 11.852011 1.034675 126 H 11.194682 11.374072 0.828823 127 H 12.237827 10.553086 2.065828 128 H 16.244582 15.249886 3.077688 129 H 17.181058 15.517692 4.584378 130 H 15.524402 16.168924 4.443455 131 H 16.833758 15.908555 9.586539 132 H 17.143975 14.143208 9.715010 133 H 16.366635 15.021731 11.083562 134 H 11.131634 10.793408 12.739872 135 H 11.430818 12.446259 12.111344 136 H 12.450381 11.802713 13.440548 137 H 17.501545 11.831424 10.013116 138 H 18.157091 10.319905 10.726184 139 H 16.498481 10.879450 11.152344 140 H 15.283930 4.718622 9.406983 141 H 14.338688 3.993656 10.744889 142 H 15.872742 4.871405 11.107151 143 H 14.689204 3.557041 4.164416 144 H 15.807391 4.563202 3.175250 145 H 14.024341 4.834210 3.086524 146 H 17.217380 11.629526 3.700282 147 H 17.764667 10.209327 2.737523 148 H 17.599149 10.085405 4.529479 149 H 10.649082 6.996642 0.640309 150 H 10.353147 8.642986 1.309957 151 H 9.442440 7.234137 1.951340 152 H 11.215725 1.829722 3.016480 153 H 11.469788 1.115729 4.651435 154 H 12.597361 2.366443 4.034086 155 H 11.494592 1.786238 10.934548 156 H 11.413649 1.095749 9.277879 157 H 9.977480 1.910453 9.975476 158 H 11.349101 7.814421 11.927229 159 H 10.596013 6.765732 13.175735 160 H 9.969592 8.435809 12.909345 ---------------------------------------------------------------------- Energy is -20.804917010 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.580 4.544 Dihedral: 7 39 9 40 -6.975 -5.496 Dihedral: 40 9 31 10 6.418 5.258 Dihedral: 10 31 23 28 -6.764 -5.341 Dihedral: 28 23 12 14 6.027 4.829 Dihedral: 14 12 6 13 -6.607 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 65 -18978.9873271 -0.0005605 0.004579 0.027102 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.603457Ha -20.4210466Ha 1.44E-02 60.6m 1 Ef -18978.597064Ha -20.4146535Ha 1.13E-02 60.6m 2 Ef -18978.604635Ha -20.4222249Ha 2.39E-03 60.7m 3 Ef -18978.604040Ha -20.4216304Ha 1.17E-03 60.7m 4 Ef -18978.603940Ha -20.4215301Ha 7.86E-04 60.8m 5 Ef -18978.603908Ha -20.4214980Ha 5.29E-04 60.8m 6 Ef -18978.603909Ha -20.4214993Ha 9.03E-05 60.9m 7 Ef -18978.603929Ha -20.4215187Ha 3.73E-05 60.9m 8 Ef -18978.603932Ha -20.4215224Ha 1.86E-05 61.0m 9 Ef -18978.603934Ha -20.4215238Ha 1.04E-05 61.0m 10 Ef -18978.603935Ha -20.4215248Ha 6.04E-06 61.1m 11 Ef -18978.603936Ha -20.4215258Ha 2.43E-06 61.1m 12 Ef -18978.603936Ha -20.4215263Ha 1.07E-06 61.2m 13 Ef -18978.603937Ha -20.4215265Ha 6.39E-07 61.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17021Ha -4.632eV Energy of Lowest Unoccupied Molecular Orbital: -0.11120Ha -3.026eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.844365 21.264963 17.747406 -0.001055 -0.000876 0.000007 df S 14.533128 23.120679 21.281964 0.000925 0.001295 -0.000060 df Au 15.826262 18.596924 8.709287 -0.000505 0.002280 -0.000507 df S 12.957838 18.538316 5.107348 0.000363 -0.000840 -0.000447 df Au 18.037304 24.274197 13.279054 0.000163 -0.000573 0.000152 df Au 21.798326 26.678613 16.328131 0.003180 0.007808 0.000526 df Au 13.729235 25.336024 10.169531 -0.005132 0.005983 -0.000236 df Au 14.682352 15.476042 13.176442 0.000476 -0.000792 0.000032 df Au 10.718131 17.556506 16.275844 -0.008363 -0.000472 -0.000361 df Au 15.964282 11.201486 10.114035 -0.002934 -0.009146 -0.001275 df Au 23.274500 22.472879 13.271177 -0.001292 -0.001301 -0.000763 df Au 27.379319 20.311196 15.460801 -0.009214 -0.002460 -0.000255 df Au 21.965812 26.925183 11.074469 -0.003732 -0.007744 -0.000074 df Au 27.078703 20.160554 10.210977 0.007990 0.001971 -0.000074 df Au 13.613908 20.929795 13.239799 0.000734 -0.000705 -0.000773 df S 9.062313 15.643387 20.043360 0.000193 0.000143 -0.000098 df S 29.168931 18.958809 6.367424 0.000223 -0.001166 0.000578 df Au 23.979675 16.985009 13.325735 0.000867 0.001320 0.000537 df Au 21.902784 19.532916 17.797540 0.000980 0.000951 0.001368 df S 24.658360 20.409077 21.379675 0.000363 -0.000086 -0.000111 df Au 20.077290 21.760471 8.793599 -0.000405 -0.001809 0.001882 df S 21.680297 24.153294 5.185443 -0.000921 0.000927 -0.000276 df Au 24.089437 12.528747 16.416587 0.005457 -0.007689 0.001561 df S 21.187854 31.215248 9.680079 0.000341 -0.000377 0.000066 df S 20.979050 28.933923 20.165565 0.000173 -0.000458 -0.000494 df Au 19.789001 13.324398 13.272646 0.000382 0.000769 -0.000296 df S 26.522444 12.079227 20.212105 -0.000639 0.001311 -0.000178 df Au 24.327357 12.246696 11.142622 -0.004845 0.007518 -0.000652 df S 28.434227 10.802487 9.725938 -0.000103 0.000582 0.000708 df S 31.427146 18.655396 16.856716 -0.000657 0.000378 0.001100 df Au 15.786180 10.862885 15.365491 0.001940 0.007623 0.000825 df S 12.349928 8.144911 16.671936 0.000342 -0.000194 -0.000334 df S 13.837553 10.112264 6.279354 -0.000316 0.000380 0.000990 df S 13.791594 27.699296 6.307862 0.000016 -0.000431 0.000428 df Au 17.835322 16.067028 17.707913 0.000175 0.001164 0.000767 df S 17.351544 13.124806 21.198648 -0.000738 0.000535 -0.000582 df Au 20.769851 16.486620 8.774282 -0.000144 0.000637 -0.000780 df S 22.189472 13.916087 5.227787 0.000698 -0.000131 -0.000493 df Au 13.457057 25.586071 15.418386 0.006431 -0.006880 0.000193 df Au 10.415281 17.587208 11.034766 0.009379 0.000788 0.000607 df S 7.073512 14.820868 9.551825 0.000828 0.000611 0.000396 df S 12.825165 29.898923 16.841212 0.000310 0.000339 -0.000040 df Au 10.649730 11.847892 18.408029 -0.000553 0.000600 0.000146 df Au 10.410855 12.443264 7.855790 0.000737 -0.000043 -0.000274 df Au 16.872456 29.487524 18.582200 0.000022 0.000026 -0.000364 df Au 17.495852 29.521414 7.920532 -0.000405 -0.000292 0.000002 df Au 29.037113 15.324269 18.537306 -0.000260 -0.000597 -0.000319 df Au 28.812393 14.837349 7.950683 -0.000247 0.000578 -0.000638 df Au 21.024293 10.117873 7.223104 0.000660 0.000996 -0.000765 df S 19.751475 6.221071 8.980979 0.000432 -0.000908 0.000226 df Au 20.906944 6.695493 13.236728 0.000011 0.001329 0.000724 df Au 19.674611 9.892455 19.214197 0.000068 0.001277 0.001291 df S 22.132269 6.582059 17.487630 -0.001222 -0.000739 -0.000406 df Au 25.502140 25.062316 7.276035 -0.001911 -0.001607 -0.001537 df S 29.486009 25.975880 9.100539 0.001527 0.003415 0.000318 df Au 28.489663 26.674425 13.346082 -0.000265 -0.000674 -0.001920 df Au 26.372158 24.010090 19.420122 0.000028 -0.001318 0.001293 df S 27.935146 27.767981 17.612795 -0.000189 0.000348 0.000178 df Au 10.206336 21.421871 7.084636 0.000657 -0.000601 -0.001098 df S 7.482466 24.464068 8.872792 -0.000276 -0.000050 0.001718 df Au 7.262573 23.238991 13.117340 0.000932 -0.000491 0.000639 df Au 10.614537 22.719122 19.202547 0.000326 -0.000873 0.001352 df S 6.579267 22.231079 17.364780 0.000142 0.001234 -0.000979 df Au 18.896264 18.921985 13.230822 0.000324 -0.000054 -0.001885 df C 5.389654 16.173787 6.832704 -0.000030 -0.000296 0.000488 df C 13.059899 6.752464 6.683602 0.000521 0.001291 -0.000195 df C 5.623603 15.523883 19.571690 0.001227 -0.000323 0.000377 df C 13.409229 6.234268 19.362033 -0.000444 0.000548 -0.000452 df C 4.542663 24.737068 18.624563 0.000059 -0.000752 0.000210 df C 4.333858 23.849175 7.545832 0.000228 0.000337 -0.000763 df C 14.559880 20.586127 2.820897 -0.001878 -0.001984 0.001491 df C 14.354575 20.500095 23.539896 -0.000487 0.002265 -0.001409 df C 10.582479 29.921110 19.489636 0.000328 -0.000011 -0.000337 df C 22.592003 31.986301 19.782052 -0.000809 -0.000753 0.000601 df C 23.272797 31.984825 7.017166 -0.000238 0.000013 0.000229 df C 11.301234 30.090628 6.703549 0.000898 -0.000507 -0.000161 df C 22.711175 21.717522 2.935531 -0.000081 0.000341 0.000766 df C 30.574943 29.010563 7.869906 -0.000449 -0.001285 0.000097 df C 31.126995 28.254692 18.884608 0.000071 0.000102 0.000578 df C 22.471209 21.823504 23.661641 0.002031 -0.001196 -0.001334 df C 32.595434 20.452409 19.580125 -0.000126 -0.000240 -0.000895 df C 28.328885 9.140486 19.761464 -0.000511 0.001174 0.000614 df C 28.082767 8.607655 7.058466 -0.000021 0.000226 0.000288 df C 32.482575 19.898262 6.833607 -0.001242 -0.000401 -0.000441 df C 19.638069 14.316148 2.922338 0.001954 -0.000715 0.001374 df C 21.859827 3.820708 7.635400 -0.000727 -0.000244 -0.000522 df C 20.906380 3.600843 18.766673 0.000656 0.000398 0.000028 df C 19.682985 14.276840 23.484240 -0.001396 -0.001609 -0.001194 df H 4.594511 14.599625 5.738278 0.000084 -0.001184 0.000343 df H 6.645533 17.321153 5.646169 0.000099 0.000701 -0.000425 df H 3.849855 17.358513 7.569154 -0.000968 0.000934 -0.000270 df H 11.939690 6.452275 8.397998 0.000051 0.000253 0.000273 df H 14.847469 5.711080 6.831075 -0.000088 -0.000440 0.000242 df H 12.006788 6.117943 5.012344 0.000661 -0.001010 -0.000233 df H 4.785443 14.550223 21.203789 -0.000746 0.000368 0.001101 df H 5.139577 14.547679 17.810080 -0.000057 -0.000095 -0.000936 df H 4.940875 17.480182 19.485359 -0.000381 -0.000179 -0.000258 df H 14.793985 4.880665 18.624210 -0.000073 0.000590 -0.000221 df H 11.770697 5.213494 20.123911 -0.000429 -0.000759 -0.000387 df H 14.292207 7.407272 20.821814 0.000165 0.000595 -0.000030 df H 4.493180 24.501688 20.683096 0.001144 -0.000449 -0.000180 df H 2.650005 24.459544 17.820548 -0.000221 -0.000089 -0.000611 df H 5.238107 26.620866 18.138453 -0.000801 -0.000635 -0.000053 df H 3.668806 21.946643 8.007988 -0.000549 0.000403 0.000209 df H 4.482160 24.071584 5.487882 0.001375 -0.000502 -0.000886 df H 3.041138 25.261704 8.347098 -0.000075 0.000470 0.001224 df H 13.438656 20.647503 1.073129 -0.000477 0.000833 -0.001197 df H 16.417361 19.743174 2.466855 -0.000924 -0.000658 0.001925 df H 14.786469 22.499811 3.577156 -0.001548 0.000113 0.000290 df H 16.198595 20.398824 24.486327 0.000503 0.001126 -0.000174 df H 13.929404 18.717952 22.572594 -0.001243 0.000163 -0.001117 df H 12.868338 20.909216 24.928837 -0.000767 -0.000486 0.000079 df H 11.141651 28.590572 20.975318 0.000246 -0.000484 0.000432 df H 8.735545 29.379458 18.719403 -0.000101 0.000182 -0.000443 df H 10.488109 31.856640 20.235586 -0.000396 0.000872 -0.000332 df H 21.985163 32.927115 18.039452 -0.000130 -0.000157 -0.000833 df H 24.626625 31.595164 19.681922 0.000070 -0.000083 -0.000531 df H 22.170236 33.169140 21.438507 0.000772 0.001191 0.001366 df H 22.716498 33.852974 6.300364 -0.000327 0.001184 0.000533 df H 23.151512 30.558952 5.519796 -0.000310 -0.000504 -0.000344 df H 25.207018 32.058358 7.759356 0.000104 -0.000370 0.000519 df H 9.490944 29.081355 6.785659 -0.000049 -0.000294 -0.000003 df H 11.337429 31.355297 5.056848 -0.001091 0.000495 -0.000617 df H 11.581300 31.173779 8.447869 0.000411 0.000585 0.000836 df H 24.402994 22.393137 1.947282 0.000912 0.000162 0.000910 df H 21.154515 21.475794 1.583787 -0.000542 0.002193 -0.000164 df H 23.145728 19.944846 3.913227 0.000518 0.000199 0.000987 df H 30.691110 28.820269 5.811500 -0.000652 -0.001473 0.000914 df H 32.457877 29.346235 8.668152 -0.000838 -0.000522 0.000491 df H 29.319679 30.567034 8.386522 0.001686 -0.000570 0.000254 df H 31.826801 30.048359 18.108232 -0.000303 0.000658 -0.000829 df H 32.405673 26.711528 18.368076 0.000299 0.000030 -0.000450 df H 30.934218 28.380918 20.945619 -0.001725 -0.000491 0.000336 df H 21.034694 20.392490 24.073969 0.000996 -0.000006 -0.001793 df H 21.574012 23.516784 22.879889 0.001249 0.000368 0.000125 df H 23.520734 22.319543 25.383057 -0.000125 0.000894 0.000819 df H 33.075357 22.360687 18.927408 0.000271 0.000374 0.000277 df H 34.304287 19.503939 20.278280 0.000479 -0.000148 -0.000454 df H 31.170087 20.566568 21.075964 -0.000055 -0.000490 -0.000211 df H 28.898855 8.924454 17.780647 -0.000714 -0.000115 -0.001159 df H 27.106654 7.548048 20.296163 0.000106 -0.001834 0.000040 df H 29.996523 9.203400 20.997499 0.000855 -0.000308 0.000712 df H 27.748346 6.719815 7.856837 -0.000337 -0.000820 0.000093 df H 29.867477 8.618827 6.000642 0.000871 0.000963 0.000588 df H 26.500925 9.141552 5.828050 -0.000828 -0.000266 -0.000559 df H 32.536407 21.968565 6.981520 0.000585 0.000712 0.000299 df H 33.571120 19.277671 5.176208 0.000878 0.000676 -0.001172 df H 33.256658 19.059666 8.563078 -0.000008 -0.000287 0.000943 df H 20.103756 13.215955 1.223417 -0.000160 -0.000615 -0.000861 df H 19.564451 16.336018 2.475284 0.001025 -0.000650 0.002077 df H 17.819359 13.693352 3.691467 0.000147 -0.001082 -0.000090 df H 21.216793 3.467861 5.692040 -0.001196 0.000197 -0.001271 df H 21.680329 2.104981 8.782685 0.000361 0.000959 0.001003 df H 23.823774 4.463604 7.637960 -0.000717 0.000378 0.000206 df H 21.699429 3.385822 20.674685 0.001491 0.000325 0.000981 df H 21.564400 2.064977 17.541892 -0.000642 0.000570 -0.000777 df H 18.840734 3.596935 18.837354 0.000251 0.000135 -0.000334 df H 21.461422 14.768503 22.542634 0.000330 -0.001154 -0.001057 df H 20.029126 12.796018 24.895808 0.001025 -0.000672 -0.000164 df H 18.847103 15.948510 24.384838 -0.001435 -0.000093 -0.000706 df binding energy -20.8054523Ha -566.14540eV -13055.879kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.7179398Ha Electrostatic = -3.3745346Ha Exchange-correlation = 7.3650256Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3839258Ha ===================== Total DFT-D energy = -18978.9878623Ha Total Energy Binding E Time Iter Ef -18978.987862Ha -20.8054523Ha 61.4m 15 Df binding energy extrapolated to T=0K -20.8054523 Ha -566.14540 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 66 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.913654 11.252934 9.391523 2 S 7.690600 12.234936 11.261930 3 Au 8.374897 9.841068 4.608756 4 S 6.856993 9.810054 2.702692 5 Au 9.544930 12.845352 7.026973 6 Au 11.535177 14.117714 8.640475 7 Au 7.265198 13.407247 5.381484 8 Au 7.769566 8.189569 6.972673 9 Au 5.671791 9.290503 8.612806 10 Au 8.447934 5.927571 5.352117 11 Au 12.316335 11.892135 7.022804 12 Au 14.488512 10.748222 8.181503 13 Au 11.623807 14.248193 5.860357 14 Au 14.329433 10.668506 5.403417 15 Au 7.204170 11.075571 7.006200 16 S 4.795569 8.278124 10.606489 17 S 15.435534 10.032570 3.369496 18 Au 12.689497 8.988080 7.051675 19 Au 11.590454 10.336374 9.418053 20 S 13.048642 10.800018 11.313637 21 Au 10.624444 11.515145 4.653372 22 S 11.472719 12.781373 2.744018 23 Au 12.747581 6.629928 8.687284 24 S 11.212129 16.518398 5.122477 25 S 11.101635 15.311172 10.671158 26 Au 10.471888 7.050968 7.023582 27 S 14.035073 6.392052 10.695785 28 Au 12.873483 6.480673 5.896421 29 S 15.046745 5.716430 5.146745 30 S 16.630529 9.872011 8.920190 31 Au 8.353687 5.748391 8.131068 32 S 6.535301 4.310101 8.822408 33 S 7.322518 5.351180 3.322891 34 S 7.298197 14.657836 3.337977 35 Au 9.438046 8.502305 9.370624 36 S 9.182042 6.945348 11.217841 37 Au 10.990932 8.724344 4.643150 38 S 11.742163 7.364076 2.766426 39 Au 7.121168 13.539566 8.159059 40 Au 5.511529 9.306750 5.839347 41 S 3.743141 7.842866 5.054608 42 S 6.786785 15.821829 8.911986 43 Au 5.635595 6.269634 9.741110 44 Au 5.509187 6.584692 4.157105 45 Au 8.928519 15.604126 9.833277 46 Au 9.258406 15.622060 4.191365 47 Au 15.365778 8.109254 9.809520 48 Au 15.246862 7.851587 4.207320 49 Au 11.125577 5.354148 3.822302 50 S 10.452031 3.292049 4.752529 51 Au 11.063478 3.543102 7.004575 52 Au 10.411356 5.234862 10.167715 53 S 11.711892 3.483076 9.254055 54 Au 13.495152 13.262407 3.850312 55 S 15.603324 13.745844 4.815798 56 Au 15.076080 14.115498 7.062443 57 Au 13.955545 12.705593 10.276686 58 S 14.782643 14.694183 9.320290 59 Au 5.400960 11.335966 3.749028 60 S 3.959551 12.945827 4.695279 61 Au 3.843188 12.297545 6.941397 62 Au 5.616971 12.022442 10.161550 63 S 3.481598 11.764180 9.189046 64 Au 9.999472 10.013083 7.001450 65 C 2.852082 8.558799 3.615711 66 C 6.911001 3.573250 3.536810 67 C 2.975883 8.214885 10.356892 68 C 7.095858 3.299033 10.245946 69 C 2.403874 13.090293 9.855694 70 C 2.293379 12.620440 3.993082 71 C 7.704757 10.893709 1.492754 72 C 7.596114 10.848183 12.456776 73 C 5.600007 15.833570 10.313471 74 C 11.955173 16.926422 10.468211 75 C 12.315434 16.925641 3.713325 76 C 5.980356 15.923275 3.547366 77 C 12.018236 11.492418 1.553416 78 C 16.179563 15.351729 4.164575 79 C 16.471696 14.951739 9.993304 80 C 11.891252 11.548501 12.521201 81 C 17.248761 10.822949 10.361356 82 C 14.991000 4.836937 10.457316 83 C 14.860760 4.554975 3.735179 84 C 17.189038 10.529707 3.616189 85 C 10.392018 7.575779 1.546435 86 C 11.567722 2.021832 4.040479 87 C 11.063180 1.905484 9.930896 88 C 10.415787 7.554978 12.427325 89 H 2.431311 7.725789 3.036566 90 H 3.516665 9.165959 2.987824 91 H 2.037255 9.185729 4.005424 92 H 6.318212 3.414397 4.444029 93 H 7.856942 3.022174 3.614849 94 H 6.353719 3.237476 2.652418 95 H 2.532347 7.699646 11.220562 96 H 2.719747 7.698300 9.424688 97 H 2.614598 9.250114 10.311208 98 H 7.828640 2.582737 9.855508 99 H 6.228784 2.758862 10.649115 100 H 7.563110 3.919760 11.018429 101 H 2.377689 12.965735 10.945023 102 H 1.402322 12.943433 9.430228 103 H 2.771887 14.087156 9.598456 104 H 1.941448 11.613663 4.237645 105 H 2.371857 12.738134 2.904062 106 H 1.609301 13.367918 4.417094 107 H 7.111430 10.926188 0.567875 108 H 8.687693 10.447638 1.305403 109 H 7.824663 11.906387 1.892949 110 H 8.571927 10.794593 12.957606 111 H 7.371123 9.905114 11.944902 112 H 6.809631 11.064680 13.191772 113 H 5.895908 15.129479 11.099660 114 H 4.622652 15.546940 9.905881 115 H 5.550068 16.857808 10.708211 116 H 11.634047 17.424279 9.546067 117 H 13.031849 16.719441 10.415224 118 H 11.731984 17.552353 11.344769 119 H 12.021053 17.914222 3.334009 120 H 12.251253 16.171101 2.920950 121 H 13.338979 16.964552 4.106075 122 H 5.022391 15.389190 3.590816 123 H 5.999509 16.592508 2.675969 124 H 6.128560 16.496453 4.470419 125 H 12.913508 11.849938 1.030457 126 H 11.194487 11.364501 0.838104 127 H 12.248192 10.554358 2.070791 128 H 16.241036 15.251029 3.075313 129 H 17.175969 15.529359 4.586989 130 H 15.515306 16.175378 4.437956 131 H 16.842018 15.900907 9.582464 132 H 17.148344 14.135132 9.719967 133 H 16.369683 15.018535 11.083944 134 H 11.131081 10.791241 12.739396 135 H 11.416476 12.444546 12.107516 136 H 12.446636 11.810994 13.432135 137 H 17.502725 11.832766 10.015953 138 H 18.153047 10.321040 10.730804 139 H 16.494500 10.883359 11.152920 140 H 15.292615 4.722618 9.409113 141 H 14.344224 3.994255 10.740267 142 H 15.873477 4.870229 11.111398 143 H 14.683793 3.555973 4.157659 144 H 15.805188 4.560887 3.175403 145 H 14.023686 4.837501 3.084071 146 H 17.217525 11.625264 3.694461 147 H 17.765072 10.201304 2.739131 148 H 17.598666 10.085941 4.531386 149 H 10.638449 6.993582 0.647405 150 H 10.353062 8.644648 1.309864 151 H 9.429598 7.246210 1.953440 152 H 11.227443 1.835113 3.012098 153 H 11.472736 1.113908 4.647597 154 H 12.606998 2.362037 4.041834 155 H 11.482843 1.791700 10.940572 156 H 11.411389 1.092739 9.282770 157 H 9.970087 1.903416 9.968298 158 H 11.356895 7.815155 11.929048 159 H 10.598957 6.771361 13.174294 160 H 9.973458 8.439588 12.903901 ---------------------------------------------------------------------- Energy is -20.805452267 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.524 4.544 Dihedral: 7 39 9 40 -6.947 -5.496 Dihedral: 40 9 31 10 6.222 5.258 Dihedral: 10 31 23 28 -6.763 -5.341 Dihedral: 28 23 12 14 5.962 4.829 Dihedral: 14 12 6 13 -6.714 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 66 -18978.9878623 -0.0005353 0.003415 0.026432 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.604332Ha -20.4219223Ha 1.44E-02 61.5m 1 Ef -18978.597852Ha -20.4154418Ha 1.12E-02 61.6m 2 Ef -18978.605410Ha -20.4230004Ha 2.39E-03 61.6m 3 Ef -18978.604806Ha -20.4223956Ha 1.15E-03 61.7m 4 Ef -18978.604706Ha -20.4222961Ha 7.59E-04 61.7m 5 Ef -18978.604677Ha -20.4222666Ha 5.11E-04 61.8m 6 Ef -18978.604681Ha -20.4222707Ha 9.04E-05 61.8m 7 Ef -18978.604700Ha -20.4222902Ha 3.74E-05 61.8m 8 Ef -18978.604704Ha -20.4222940Ha 1.86E-05 61.9m 9 Ef -18978.604705Ha -20.4222954Ha 1.04E-05 61.9m 10 Ef -18978.604706Ha -20.4222963Ha 6.25E-06 62.0m 11 Ef -18978.604707Ha -20.4222972Ha 2.46E-06 62.0m 12 Ef -18978.604708Ha -20.4222976Ha 1.12E-06 62.1m 13 Ef -18978.604708Ha -20.4222978Ha 6.76E-07 62.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17017Ha -4.630eV Energy of Lowest Unoccupied Molecular Orbital: -0.11127Ha -3.028eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.836046 21.247743 17.744937 -0.001025 -0.001404 -0.000117 df S 14.530345 23.112708 21.281651 0.000808 0.001411 0.000309 df Au 15.825464 18.610106 8.716676 -0.000512 0.002530 -0.000485 df S 12.966034 18.543567 5.107519 0.000552 -0.001187 -0.000914 df Au 18.035935 24.273727 13.280220 0.000037 -0.000281 0.000280 df Au 21.790403 26.679969 16.325688 0.003112 0.007622 0.000309 df Au 13.736766 25.338298 10.165819 -0.005051 0.005974 -0.000303 df Au 14.682237 15.474829 13.173580 0.000696 -0.001049 -0.000055 df Au 10.716523 17.554249 16.282678 -0.008561 -0.000554 0.000112 df Au 15.956457 11.204756 10.115067 -0.002934 -0.008992 -0.001125 df Au 23.277559 22.478599 13.271179 -0.001350 -0.001082 -0.000577 df Au 27.380696 20.312157 15.461852 -0.008793 -0.002418 0.000207 df Au 21.960639 26.925466 11.064998 -0.003706 -0.007365 -0.000519 df Au 27.075636 20.151314 10.203315 0.008125 0.001886 -0.000553 df Au 13.604787 20.932813 13.245289 0.000526 -0.000971 -0.000710 df S 9.064732 15.638868 20.046797 0.000913 0.000420 -0.000015 df S 29.167511 18.955436 6.357816 -0.000324 -0.000759 -0.000028 df Au 23.976959 16.980748 13.326873 0.000419 0.000856 0.000587 df Au 21.900316 19.536659 17.787894 0.000809 0.000943 0.001069 df S 24.646144 20.409987 21.379176 -0.000096 -0.000536 0.000811 df Au 20.086136 21.754426 8.791884 -0.000383 -0.002003 0.001693 df S 21.686050 24.150716 5.182051 -0.001064 0.000763 -0.000617 df Au 24.093652 12.535212 16.418373 0.005263 -0.007438 0.001192 df S 21.190469 31.214319 9.676853 0.000042 -0.000841 0.000273 df S 20.975793 28.935932 20.169831 0.000037 -0.000611 0.000028 df Au 19.788960 13.313079 13.274042 0.000187 0.000697 -0.000164 df S 26.528897 12.083541 20.220444 -0.000573 0.001402 0.000524 df Au 24.326310 12.244594 11.139873 -0.005039 0.007604 -0.000659 df S 28.437801 10.801488 9.725133 0.000248 0.001107 0.000672 df S 31.429043 18.659106 16.852744 -0.000945 -0.000017 0.000040 df Au 15.784439 10.870294 15.374291 0.002336 0.008128 0.000806 df S 12.347608 8.140343 16.675158 -0.000081 -0.000068 -0.000314 df S 13.837119 10.116394 6.271469 0.000119 0.000836 0.000180 df S 13.796310 27.702814 6.299474 0.000245 -0.000583 -0.000147 df Au 17.842154 16.058294 17.700305 0.000298 0.001308 0.000509 df S 17.359712 13.126516 21.198759 -0.000662 0.000580 -0.000314 df Au 20.765110 16.480183 8.780521 -0.000048 0.000462 -0.000802 df S 22.176913 13.921159 5.227071 0.000491 0.000287 -0.001049 df Au 13.463199 25.591784 15.422882 0.006581 -0.006431 0.000484 df Au 10.417298 17.587318 11.034959 0.009628 0.000830 0.000620 df S 7.072502 14.820305 9.551859 0.000991 0.000157 0.000388 df S 12.821670 29.898838 16.844096 0.000413 0.000027 -0.000306 df Au 10.647546 11.841615 18.410441 -0.000607 0.000439 0.000041 df Au 10.407477 12.445442 7.853995 0.000291 0.000118 -0.000054 df Au 16.868892 29.491958 18.588381 0.000006 0.000107 -0.000288 df Au 17.499342 29.526395 7.915276 -0.000161 -0.000098 0.000112 df Au 29.043410 15.327647 18.539657 -0.000095 -0.000504 -0.000257 df Au 28.815587 14.831510 7.948197 -0.000135 -0.000053 -0.000332 df Au 21.017010 10.117065 7.219104 0.000452 0.000734 -0.000747 df S 19.755041 6.218879 8.978313 0.000387 -0.000911 0.000318 df Au 20.901855 6.705972 13.235085 -0.000268 0.001631 0.000372 df Au 19.681855 9.891478 19.218612 0.000013 0.001365 0.001463 df S 22.134333 6.577304 17.488196 -0.000631 -0.000849 -0.000231 df Au 25.508019 25.059638 7.279297 -0.001462 -0.001384 -0.001226 df S 29.487696 25.971119 9.105084 0.000863 0.001152 0.000757 df Au 28.485394 26.671984 13.352370 -0.000628 -0.000459 -0.001026 df Au 26.364752 24.016694 19.422057 0.000025 -0.000816 0.001309 df S 27.941114 27.769109 17.611766 0.000235 0.000352 -0.000578 df Au 10.208078 21.428046 7.080121 0.000615 -0.000408 -0.001203 df S 7.476501 24.465433 8.869258 -0.000869 0.000104 0.001647 df Au 7.270731 23.236308 13.114282 0.001287 -0.000598 0.000558 df Au 10.610990 22.713089 19.204696 0.000487 -0.000936 0.001618 df S 6.572906 22.234605 17.362372 -0.000399 0.001168 -0.001096 df Au 18.896603 18.917883 13.233502 0.000389 -0.000376 -0.001489 df C 5.392526 16.177416 6.831802 -0.000216 0.000081 0.000426 df C 13.054592 6.754398 6.682917 0.000174 0.000406 -0.000216 df C 5.622845 15.518294 19.572360 0.000388 -0.000546 0.000418 df C 13.413802 6.232140 19.366418 -0.000393 0.000146 -0.000006 df C 4.545632 24.745623 18.625420 0.000407 -0.001743 -0.000095 df C 4.332321 23.842148 7.545058 0.001232 0.000858 -0.000407 df C 14.570912 20.592138 2.827029 -0.002166 -0.002430 0.001368 df C 14.357499 20.491680 23.535578 -0.000089 0.002822 -0.001524 df C 10.580276 29.917341 19.494298 0.000154 0.000196 -0.000046 df C 22.588865 31.989629 19.782873 -0.000587 -0.000060 0.000671 df C 23.276370 31.982112 7.012221 -0.000086 0.000316 -0.000150 df C 11.303866 30.093826 6.700955 0.000430 0.000034 -0.000188 df C 22.715839 21.712817 2.936320 0.000232 0.000727 0.000109 df C 30.569812 29.020261 7.868267 0.000003 -0.001238 -0.000037 df C 31.131796 28.247327 18.883633 -0.001022 0.000250 0.000285 df C 22.460258 21.824363 23.654737 0.002826 -0.001767 -0.001738 df C 32.593374 20.456672 19.585523 0.000413 0.000189 0.000185 df C 28.333726 9.144622 19.762717 -0.000663 0.000725 0.000649 df C 28.079222 8.607551 7.056387 -0.000188 -0.000178 0.000122 df C 32.484041 19.892830 6.832705 -0.000095 -0.000260 -0.000425 df C 19.626466 14.322938 2.928166 0.003033 -0.000633 0.001888 df C 21.868979 3.822572 7.636519 -0.001668 0.000511 -0.000044 df C 20.898568 3.600744 18.767659 0.001308 0.001274 -0.000181 df C 19.687490 14.283204 23.480247 -0.002367 -0.001708 -0.001564 df H 4.593281 14.606023 5.740251 0.000211 -0.000539 0.000766 df H 6.648307 17.319481 5.642937 -0.000351 0.000441 -0.000236 df H 3.853133 17.364023 7.559420 -0.000557 0.000424 -0.000918 df H 11.940700 6.451918 8.400664 0.000100 -0.000020 0.000154 df H 14.841422 5.713620 6.821849 -0.000486 -0.000139 0.000188 df H 11.996685 6.124962 5.015539 0.001064 -0.000662 0.000320 df H 4.784891 14.540408 21.198998 -0.000532 0.000761 0.000460 df H 5.137405 14.549912 17.808179 -0.000172 0.000123 -0.000552 df H 4.941689 17.473609 19.493642 -0.000191 -0.000754 -0.000226 df H 14.793282 4.874880 18.628404 -0.000345 0.000706 0.000006 df H 11.778258 5.215425 20.135410 0.000078 -0.000566 -0.000614 df H 14.302229 7.408586 20.818595 0.000026 0.000482 -0.000352 df H 4.494742 24.505728 20.685694 0.001214 -0.000390 0.000580 df H 2.650742 24.477263 17.818921 -0.000759 -0.000151 -0.000910 df H 5.245081 26.634390 18.149770 -0.000612 0.000515 -0.000058 df H 3.666529 21.936753 7.999356 -0.000967 0.000193 0.000060 df H 4.474493 24.067533 5.486550 0.001183 -0.000647 -0.001010 df H 3.031733 25.246177 8.348539 -0.000213 0.000281 0.001193 df H 13.444137 20.661409 1.085849 -0.000179 0.000758 -0.000429 df H 16.422514 19.742416 2.463643 -0.001190 -0.000442 0.001958 df H 14.812613 22.506230 3.580282 -0.001269 0.000501 0.000014 df H 16.200269 20.389831 24.480594 -0.000091 0.001078 -0.000364 df H 13.928776 18.705341 22.577287 -0.001381 -0.000015 -0.000672 df H 12.874459 20.896659 24.926672 -0.000359 -0.000823 -0.000383 df H 11.138352 28.583365 20.975370 0.000082 -0.000154 0.000124 df H 8.731547 29.381790 18.727676 0.000228 0.000388 -0.000101 df H 10.487828 31.848531 20.245535 -0.000510 0.000134 -0.000559 df H 21.989737 32.927864 18.037835 0.000165 -0.000239 -0.000405 df H 24.622299 31.599698 19.691265 -0.000544 0.000088 -0.000517 df H 22.161048 33.173067 21.434086 0.000937 0.000673 0.000685 df H 22.718183 33.845757 6.290072 -0.000074 0.000707 0.000698 df H 23.157608 30.551923 5.520026 -0.000312 -0.000319 -0.000110 df H 25.209664 32.062023 7.753707 -0.000121 -0.000316 0.000344 df H 9.494691 29.085731 6.775076 0.000470 0.000098 0.000015 df H 11.345174 31.361424 5.059789 -0.001032 -0.000052 0.000037 df H 11.576279 31.171732 8.448058 0.000091 0.000447 0.000422 df H 24.398560 22.387165 1.936928 0.000294 -0.000233 0.001306 df H 21.153349 21.456790 1.597477 -0.000040 0.002072 0.000460 df H 23.159076 19.945527 3.917569 0.000281 0.000489 0.000720 df H 30.687240 28.825097 5.806195 -0.000701 -0.001481 -0.000546 df H 32.453037 29.365749 8.670998 0.000316 -0.000147 0.001015 df H 29.305307 30.579359 8.377477 0.000686 0.001179 0.000486 df H 31.840359 30.036863 18.103235 -0.000111 0.000804 -0.000976 df H 32.413732 26.701110 18.376739 0.000908 -0.000218 -0.000307 df H 30.943189 28.377483 20.945855 -0.001466 -0.000642 0.000672 df H 21.031302 20.389033 24.078006 0.000990 0.000045 -0.001873 df H 21.547580 23.513852 22.877898 0.000698 0.000895 0.000265 df H 23.514996 22.329213 25.369453 -0.000053 0.000833 0.000454 df H 33.077391 22.362187 18.931872 0.000212 -0.000036 0.000359 df H 34.297919 19.506405 20.285811 -0.000004 0.000206 -0.000675 df H 31.164633 20.572904 21.077043 0.000148 -0.000451 -0.000248 df H 28.912414 8.929153 17.785802 -0.000677 -0.000386 -0.000601 df H 27.114722 7.551290 20.289320 0.001030 -0.001093 -0.000250 df H 29.995771 9.200065 21.002676 0.000139 -0.000526 0.000200 df H 27.741404 6.719013 7.846055 -0.000110 -0.000298 -0.000548 df H 29.862535 8.613291 6.000201 0.000225 0.000785 0.001008 df H 26.501241 9.146492 5.826073 -0.000395 -0.000472 -0.000282 df H 32.535903 21.961448 6.972390 0.000439 -0.000021 0.000268 df H 33.570795 19.265454 5.180417 0.000248 0.000878 -0.000400 df H 33.256799 19.061409 8.564690 0.000098 0.000020 0.000525 df H 20.088869 13.213336 1.234860 -0.000083 -0.000598 -0.000609 df H 19.562334 16.340070 2.469729 0.000917 -0.000899 0.002137 df H 17.797261 13.715018 3.690196 -0.000739 -0.001013 -0.000279 df H 21.236420 3.473666 5.686795 -0.001284 -0.000045 -0.001871 df H 21.684618 2.099953 8.774813 0.000629 0.000571 0.001048 df H 23.839983 4.452965 7.648251 0.000335 0.000088 0.000133 df H 21.679855 3.392513 20.683069 0.001615 0.000361 0.001601 df H 21.561388 2.058088 17.551280 -0.000883 0.000134 -0.001097 df H 18.829754 3.582947 18.827737 -0.000665 -0.000546 -0.000297 df H 21.473918 14.774183 22.551358 0.000801 -0.001037 -0.000617 df H 20.032158 12.807343 24.895635 0.001086 -0.000252 -0.000481 df H 18.853922 15.954930 24.379530 -0.001065 -0.000521 -0.000803 df binding energy -20.8060874Ha -566.16269eV -13056.278kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.7322879Ha Electrostatic = -3.3601003Ha Exchange-correlation = 7.3641681Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3837896Ha ===================== Total DFT-D energy = -18978.9884974Ha Total Energy Binding E Time Iter Ef -18978.988497Ha -20.8060874Ha 62.4m 15 Df binding energy extrapolated to T=0K -20.8060874 Ha -566.16269 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 67 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.909252 11.243822 9.390217 2 S 7.689127 12.230718 11.261765 3 Au 8.374475 9.848044 4.612666 4 S 6.861330 9.812833 2.702783 5 Au 9.544206 12.845103 7.027590 6 Au 11.530985 14.118432 8.639182 7 Au 7.269184 13.408450 5.379520 8 Au 7.769505 8.188927 6.971158 9 Au 5.670940 9.289309 8.616422 10 Au 8.443793 5.929302 5.352663 11 Au 12.317954 11.895163 7.022805 12 Au 14.489240 10.748730 8.182059 13 Au 11.621070 14.248343 5.855345 14 Au 14.327810 10.663616 5.399362 15 Au 7.199343 11.077168 7.009105 16 S 4.796850 8.275733 10.608308 17 S 15.434782 10.030785 3.364411 18 Au 12.688060 8.985825 7.052278 19 Au 11.589148 10.338355 9.412948 20 S 13.042178 10.800500 11.313373 21 Au 10.629125 11.511947 4.652465 22 S 11.475764 12.780009 2.742224 23 Au 12.749812 6.633349 8.688229 24 S 11.213513 16.517906 5.120770 25 S 11.099912 15.312236 10.673415 26 Au 10.471866 7.044978 7.024321 27 S 14.038488 6.394335 10.700198 28 Au 12.872929 6.479560 5.894967 29 S 15.048636 5.715901 5.146319 30 S 16.631533 9.873973 8.918088 31 Au 8.352765 5.752312 8.135724 32 S 6.534073 4.307684 8.824114 33 S 7.322288 5.353365 3.318718 34 S 7.300693 14.659698 3.333538 35 Au 9.441661 8.497683 9.366598 36 S 9.186364 6.946253 11.217900 37 Au 10.988423 8.720937 4.646452 38 S 11.735517 7.366760 2.766047 39 Au 7.124418 13.542589 8.161438 40 Au 5.512597 9.306808 5.839449 41 S 3.742607 7.842568 5.054626 42 S 6.784936 15.821784 8.913512 43 Au 5.634439 6.266313 9.742386 44 Au 5.507400 6.585844 4.156155 45 Au 8.926633 15.606472 9.836548 46 Au 9.260253 15.624696 4.188583 47 Au 15.369111 8.111042 9.810764 48 Au 15.248552 7.848497 4.206005 49 Au 11.121723 5.353720 3.820185 50 S 10.453917 3.290889 4.751119 51 Au 11.060785 3.548647 7.003705 52 Au 10.415189 5.234345 10.170051 53 S 11.712985 3.480559 9.254355 54 Au 13.498262 13.260989 3.852038 55 S 15.604217 13.743325 4.818203 56 Au 15.073821 14.114206 7.065770 57 Au 13.951626 12.709087 10.277710 58 S 14.785801 14.694780 9.319745 59 Au 5.401882 11.339234 3.746639 60 S 3.956394 12.946550 4.693409 61 Au 3.847505 12.296125 6.939779 62 Au 5.615094 12.019249 10.162688 63 S 3.478232 11.766046 9.187772 64 Au 9.999651 10.010913 7.002867 65 C 2.853602 8.560720 3.615234 66 C 6.908193 3.574273 3.536448 67 C 2.975481 8.211927 10.357247 68 C 7.098278 3.297907 10.248267 69 C 2.405445 13.094820 9.856148 70 C 2.292565 12.616722 3.992673 71 C 7.710594 10.896890 1.495999 72 C 7.597661 10.843730 12.454491 73 C 5.598841 15.831575 10.315938 74 C 11.953513 16.928182 10.468646 75 C 12.317324 16.924205 3.710708 76 C 5.981748 15.924967 3.545993 77 C 12.020704 11.489928 1.553834 78 C 16.176848 15.356861 4.163708 79 C 16.474237 14.947842 9.992788 80 C 11.885457 11.548956 12.517548 81 C 17.247671 10.825205 10.364212 82 C 14.993562 4.839125 10.457979 83 C 14.858884 4.554920 3.734079 84 C 17.189814 10.526832 3.615712 85 C 10.385879 7.579372 1.549519 86 C 11.572565 2.022818 4.041072 87 C 11.059046 1.905432 9.931418 88 C 10.418171 7.558346 12.425212 89 H 2.430659 7.729174 3.037610 90 H 3.518132 9.165075 2.986114 91 H 2.038990 9.188645 4.000273 92 H 6.318747 3.414208 4.445440 93 H 7.853742 3.023517 3.609967 94 H 6.348372 3.241190 2.654109 95 H 2.532055 7.694453 11.218027 96 H 2.718598 7.699482 9.423682 97 H 2.615029 9.246636 10.315591 98 H 7.828268 2.579675 9.857727 99 H 6.232786 2.759884 10.655200 100 H 7.568413 3.920455 11.016726 101 H 2.378515 12.967873 10.946398 102 H 1.402712 12.952810 9.429367 103 H 2.775577 14.094312 9.604445 104 H 1.940243 11.608430 4.233077 105 H 2.367800 12.735990 2.903357 106 H 1.604324 13.359701 4.417857 107 H 7.114331 10.933547 0.574607 108 H 8.690420 10.447237 1.303704 109 H 7.838497 11.909784 1.894604 110 H 8.572813 10.789834 12.954573 111 H 7.370791 9.898440 11.947386 112 H 6.812870 11.058036 13.190627 113 H 5.894162 15.125665 11.099688 114 H 4.620536 15.548174 9.910259 115 H 5.549920 16.853517 10.713476 116 H 11.636468 17.424675 9.545211 117 H 13.029559 16.721840 10.420168 118 H 11.727122 17.554431 11.342430 119 H 12.021945 17.910404 3.328563 120 H 12.254478 16.167381 2.921072 121 H 13.340380 16.966492 4.103085 122 H 5.024374 15.391506 3.585216 123 H 6.003608 16.595751 2.677525 124 H 6.125903 16.495370 4.470520 125 H 12.911162 11.846778 1.024978 126 H 11.193870 11.354444 0.845349 127 H 12.255255 10.554718 2.073088 128 H 16.238988 15.253585 3.072506 129 H 17.173407 15.539685 4.588494 130 H 15.507701 16.181900 4.433170 131 H 16.849192 15.894824 9.579819 132 H 17.152608 14.129619 9.724551 133 H 16.374430 15.016717 11.084069 134 H 11.129286 10.789412 12.741532 135 H 11.402488 12.442995 12.106462 136 H 12.443600 11.816111 13.424936 137 H 17.503801 11.833560 10.018315 138 H 18.149677 10.322345 10.734789 139 H 16.491614 10.886712 11.153491 140 H 15.299791 4.725105 9.411841 141 H 14.348493 3.995971 10.736646 142 H 15.873079 4.868464 11.114137 143 H 14.680119 3.555548 4.151953 144 H 15.802573 4.557957 3.175170 145 H 14.023853 4.840115 3.083025 146 H 17.217259 11.621498 3.689630 147 H 17.764900 10.194839 2.741358 148 H 17.598740 10.086863 4.532239 149 H 10.630572 6.992196 0.653460 150 H 10.351941 8.646793 1.306924 151 H 9.417905 7.257675 1.952768 152 H 11.237830 1.838185 3.009323 153 H 11.475006 1.111247 4.643431 154 H 12.615576 2.356407 4.047280 155 H 11.472485 1.795240 10.945009 156 H 11.409795 1.089093 9.287737 157 H 9.964277 1.896014 9.963209 158 H 11.363508 7.818161 11.933665 159 H 10.600561 6.777354 13.174203 160 H 9.977066 8.442985 12.901092 ---------------------------------------------------------------------- Energy is -20.806087399 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.539 4.544 Dihedral: 7 39 9 40 -6.935 -5.496 Dihedral: 40 9 31 10 6.086 5.258 Dihedral: 10 31 23 28 -6.805 -5.341 Dihedral: 28 23 12 14 5.938 4.829 Dihedral: 14 12 6 13 -6.828 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 67 -18978.9884974 -0.0006351 0.003033 0.033690 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.604997Ha -20.4225870Ha 1.44E-02 62.4m 1 Ef -18978.598792Ha -20.4163822Ha 1.12E-02 62.5m 2 Ef -18978.606361Ha -20.4239510Ha 2.40E-03 62.5m 3 Ef -18978.605747Ha -20.4233372Ha 1.16E-03 62.6m 4 Ef -18978.605647Ha -20.4232372Ha 7.70E-04 62.6m 5 Ef -18978.605614Ha -20.4232043Ha 5.00E-04 62.7m 6 Ef -18978.605619Ha -20.4232089Ha 9.07E-05 62.7m 7 Ef -18978.605638Ha -20.4232280Ha 3.76E-05 62.8m 8 Ef -18978.605642Ha -20.4232321Ha 1.89E-05 62.8m 9 Ef -18978.605644Ha -20.4232335Ha 1.05E-05 62.9m 10 Ef -18978.605644Ha -20.4232343Ha 6.26E-06 62.9m 11 Ef -18978.605645Ha -20.4232351Ha 2.51E-06 63.0m 12 Ef -18978.605646Ha -20.4232355Ha 1.20E-06 63.0m 13 Ef -18978.605646Ha -20.4232357Ha 7.28E-07 63.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17014Ha -4.630eV Energy of Lowest Unoccupied Molecular Orbital: -0.11137Ha -3.030eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.833709 21.236000 17.743139 -0.000939 -0.001718 -0.000255 df S 14.528094 23.105246 21.279646 0.000562 0.001638 0.000463 df Au 15.822679 18.612215 8.724940 -0.000665 0.002507 -0.000530 df S 12.970121 18.547010 5.108746 0.000279 -0.001818 -0.001018 df Au 18.034738 24.274915 13.281116 -0.000045 0.000135 0.000399 df Au 21.785180 26.681316 16.324208 0.003107 0.007414 -0.000004 df Au 13.742981 25.341457 10.162156 -0.005007 0.005974 -0.000314 df Au 14.679381 15.473762 13.171261 0.000864 -0.001313 -0.000175 df Au 10.715300 17.552346 16.291010 -0.008744 -0.000671 0.000616 df Au 15.951752 11.209613 10.116072 -0.002776 -0.008741 -0.000671 df Au 23.282326 22.486263 13.271433 -0.001293 -0.000707 -0.000280 df Au 27.383999 20.312801 15.459518 -0.008326 -0.002295 0.000698 df Au 21.953266 26.927884 11.057835 -0.003725 -0.007129 -0.000890 df Au 27.072120 20.142853 10.192942 0.008326 0.001832 -0.001118 df Au 13.595950 20.938487 13.253315 0.000381 -0.001054 -0.000529 df S 9.066862 15.632450 20.050256 0.001461 0.000662 0.000043 df S 29.165679 18.950601 6.346682 -0.000796 -0.000124 -0.000695 df Au 23.974146 16.973540 13.326699 -0.000109 0.000058 0.000601 df Au 21.899861 19.535316 17.776081 0.000542 0.000886 0.000624 df S 24.637684 20.408599 21.377768 -0.000047 -0.001273 0.001509 df Au 20.090045 21.749681 8.787889 -0.000195 -0.001708 0.001105 df S 21.690270 24.147109 5.184271 -0.001321 0.000558 -0.000479 df Au 24.096972 12.542234 16.421002 0.004972 -0.007082 0.000636 df S 21.193702 31.215914 9.671122 -0.000299 -0.001218 0.000366 df S 20.971546 28.939161 20.174431 -0.000154 -0.000572 0.000588 df Au 19.787730 13.299055 13.277725 -0.000060 0.000562 0.000010 df S 26.536104 12.085784 20.229724 -0.000351 0.001039 0.001236 df Au 24.325987 12.240317 11.140660 -0.005234 0.007813 -0.000503 df S 28.440319 10.796131 9.722656 0.000468 0.001347 0.000367 df S 31.432189 18.663510 16.849770 -0.001122 -0.000355 -0.001121 df Au 15.778378 10.876244 15.380064 0.002729 0.008653 0.000689 df S 12.343858 8.133387 16.680339 -0.000596 0.000218 -0.000239 df S 13.834592 10.122306 6.263047 0.000546 0.001070 -0.000838 df S 13.802124 27.706736 6.290484 0.000449 -0.000555 -0.000729 df Au 17.845038 16.048471 17.691773 0.000393 0.001282 0.000162 df S 17.364874 13.127864 21.198435 -0.000805 0.000437 -0.000250 df Au 20.763203 16.471945 8.788238 0.000173 0.000085 -0.000914 df S 22.166949 13.925341 5.227348 0.000779 0.000613 -0.001165 df Au 13.469257 25.603169 15.425808 0.006659 -0.005818 0.000843 df Au 10.417111 17.587531 11.036025 0.009728 0.000723 0.000448 df S 7.068054 14.823239 9.550863 0.001043 -0.000109 0.000239 df S 12.815935 29.900457 16.849827 0.000468 -0.000422 -0.000542 df Au 10.647917 11.833811 18.412607 -0.000476 0.000122 -0.000178 df Au 10.402614 12.451620 7.854379 -0.000276 0.000440 0.000241 df Au 16.864125 29.495058 18.595580 0.000012 0.000104 -0.000202 df Au 17.504878 29.530027 7.909349 0.000169 0.000035 0.000254 df Au 29.047008 15.333637 18.543662 0.000021 -0.000331 -0.000170 df Au 28.816504 14.823312 7.947718 -0.000077 -0.000836 0.000080 df Au 21.011711 10.115063 7.219578 0.000271 0.000099 -0.000451 df S 19.757016 6.217819 8.975611 0.000181 -0.000439 0.000429 df Au 20.896956 6.713870 13.233138 -0.000572 0.001818 -0.000093 df Au 19.684444 9.889343 19.217303 -0.000083 0.001163 0.001353 df S 22.137862 6.574400 17.489580 0.000107 -0.000543 -0.000006 df Au 25.513425 25.061456 7.289007 -0.000652 -0.000805 -0.000580 df S 29.489131 25.962373 9.109058 -0.000224 -0.001884 0.001052 df Au 28.481379 26.669675 13.360594 -0.001063 -0.000115 0.000259 df Au 26.360107 24.022368 19.418464 0.000310 -0.000027 0.000990 df S 27.946648 27.770347 17.610858 0.000555 0.000063 -0.001431 df Au 10.206455 21.432274 7.080826 0.000216 -0.000141 -0.000947 df S 7.471064 24.467412 8.863240 -0.001139 0.000065 0.001228 df Au 7.276773 23.234729 13.110261 0.001608 -0.000629 0.000351 df Au 10.608924 22.711943 19.199737 0.000551 -0.000719 0.001610 df S 6.566170 22.235664 17.361412 -0.000711 0.000674 -0.000981 df Au 18.896298 18.912936 13.238956 0.000397 -0.000772 -0.000744 df C 5.396522 16.182682 6.827582 -0.000339 0.000452 0.000272 df C 13.046513 6.758174 6.681899 -0.000197 -0.000566 -0.000072 df C 5.622038 15.510577 19.572944 -0.000580 -0.000643 0.000301 df C 13.422551 6.230064 19.372676 -0.000291 -0.000269 0.000346 df C 4.552916 24.758422 18.627830 0.000724 -0.002353 -0.000236 df C 4.331367 23.829504 7.543686 0.002160 0.001271 -0.000039 df C 14.585511 20.602247 2.837665 -0.001760 -0.002296 0.000925 df C 14.358345 20.478658 23.527810 0.000164 0.002646 -0.001166 df C 10.576239 29.910632 19.501647 -0.000046 0.000321 0.000166 df C 22.584220 31.994050 19.783257 -0.000233 0.000707 0.000636 df C 23.282060 31.976731 7.005107 0.000097 0.000533 -0.000466 df C 11.308194 30.097675 6.697641 -0.000143 0.000567 -0.000090 df C 22.723445 21.707902 2.941353 0.000559 0.001353 -0.000423 df C 30.559548 29.032257 7.865346 0.000458 -0.000929 -0.000405 df C 31.137039 28.234317 18.882960 -0.002074 0.000345 -0.000011 df C 22.444880 21.827445 23.643902 0.002817 -0.002013 -0.001707 df C 32.588802 20.462668 19.593087 0.000822 0.000624 0.001187 df C 28.343743 9.151029 19.764228 -0.000589 0.000055 0.000563 df C 28.074202 8.607776 7.051317 -0.000269 -0.000439 0.000004 df C 32.485453 19.884119 6.831087 0.001206 -0.000017 -0.000222 df C 19.608724 14.331825 2.937506 0.003336 -0.000422 0.001857 df C 21.882946 3.827814 7.639434 -0.002455 0.001145 0.000485 df C 20.885972 3.602231 18.768260 0.001814 0.001807 -0.000430 df C 19.696290 14.290822 23.472731 -0.002601 -0.001570 -0.001485 df H 4.590515 14.614799 5.740498 0.000370 0.000220 0.001244 df H 6.654702 17.315455 5.636179 -0.000832 0.000059 0.000057 df H 3.859565 17.373549 7.545680 -0.000054 -0.000218 -0.001500 df H 11.942972 6.454900 8.405830 0.000111 -0.000193 0.000046 df H 14.833704 5.718403 6.807206 -0.000675 0.000162 0.000143 df H 11.978715 6.136763 5.019815 0.001339 -0.000289 0.000656 df H 4.786347 14.522284 21.191488 -0.000267 0.001079 -0.000169 df H 5.137934 14.552252 17.804734 -0.000157 0.000280 -0.000016 df H 4.941860 17.464967 19.507303 0.000042 -0.001244 -0.000156 df H 14.794062 4.866974 18.632578 -0.000520 0.000731 0.000157 df H 11.790982 5.219970 20.155234 0.000489 -0.000413 -0.000747 df H 14.319772 7.412078 20.813919 -0.000112 0.000480 -0.000578 df H 4.495953 24.511471 20.689021 0.001140 -0.000400 0.001197 df H 2.655175 24.505479 17.817930 -0.001409 -0.000271 -0.001095 df H 5.266376 26.648614 18.164103 -0.000286 0.001624 -0.000088 df H 3.675131 21.917349 7.987644 -0.001175 -0.000097 -0.000099 df H 4.464515 24.063024 5.485706 0.000884 -0.000668 -0.000870 df H 3.017790 25.220382 8.349003 -0.000399 0.000207 0.000938 df H 13.450831 20.684624 1.103774 -0.000092 0.000459 0.000022 df H 16.428665 19.742309 2.460459 -0.001409 -0.000245 0.001851 df H 14.844565 22.511510 3.600115 -0.001036 0.000837 0.000038 df H 16.199654 20.370359 24.471026 -0.000720 0.000941 -0.000497 df H 13.924035 18.694101 22.570802 -0.001317 0.000192 -0.000326 df H 12.879905 20.884009 24.920335 0.000210 -0.000946 -0.000951 df H 11.133306 28.569632 20.974570 -0.000049 0.000244 -0.000214 df H 8.725615 29.383742 18.737387 0.000589 0.000561 0.000219 df H 10.486972 31.835426 20.264071 -0.000631 -0.000564 -0.000724 df H 21.993608 32.926863 18.034423 0.000349 -0.000376 0.000155 df H 24.616952 31.606681 19.706638 -0.001134 0.000224 -0.000431 df H 22.144265 33.178780 21.426688 0.001083 0.000051 -0.000099 df H 22.722382 33.833505 6.271950 0.000253 0.000134 0.000850 df H 23.167198 30.539716 5.520888 -0.000336 -0.000014 0.000177 df H 25.213737 32.066500 7.746369 -0.000421 -0.000230 0.000121 df H 9.499034 29.092058 6.758941 0.000920 0.000431 0.000062 df H 11.360457 31.371265 5.064275 -0.000858 -0.000556 0.000604 df H 11.572460 31.165734 8.449923 -0.000160 0.000196 -0.000073 df H 24.394254 22.387174 1.928778 -0.000091 -0.000522 0.001573 df H 21.155867 21.425796 1.614793 0.000157 0.001626 0.000590 df H 23.183696 19.948586 3.928638 0.000028 0.000509 0.000589 df H 30.681978 28.832704 5.799818 -0.000629 -0.001412 -0.001970 df H 32.442341 29.395039 8.673191 0.001835 0.000330 0.001487 df H 29.275824 30.587079 8.365108 -0.000635 0.002969 0.000725 df H 31.861321 30.016607 18.098468 0.000074 0.000938 -0.000919 df H 32.414552 26.678960 18.387635 0.001276 -0.000455 -0.000103 df H 30.955678 28.372615 20.945884 -0.001036 -0.000682 0.000820 df H 21.027594 20.384970 24.082581 0.000972 -0.000004 -0.001832 df H 21.516407 23.506841 22.858523 0.000170 0.001459 0.000023 df H 23.505392 22.347044 25.350789 0.000299 0.000641 0.000390 df H 33.079940 22.364370 18.937275 0.000159 -0.000410 0.000405 df H 34.287725 19.510055 20.299410 -0.000325 0.000501 -0.000838 df H 31.154356 20.583821 21.078316 0.000269 -0.000393 -0.000165 df H 28.935238 8.942511 17.792740 -0.000728 -0.000467 0.000184 df H 27.126699 7.557019 20.278966 0.001869 -0.000131 -0.000453 df H 29.996619 9.201052 21.011734 -0.000738 -0.000628 -0.000417 df H 27.729065 6.718942 7.831071 0.000163 0.000302 -0.001122 df H 29.856078 8.604166 5.997006 -0.000502 0.000533 0.001414 df H 26.502058 9.156806 5.821547 0.000126 -0.000603 0.000115 df H 32.535569 21.951007 6.957254 0.000197 -0.000830 0.000198 df H 33.570805 19.244299 5.186410 -0.000409 0.001039 0.000387 df H 33.253692 19.062018 8.567358 0.000114 0.000308 -0.000069 df H 20.062465 13.207982 1.251002 0.000194 -0.000601 -0.000550 df H 19.558587 16.345653 2.463400 0.000845 -0.000978 0.002043 df H 17.773181 13.743890 3.706081 -0.001575 -0.000965 -0.000103 df H 21.269648 3.484383 5.680383 -0.001282 -0.000446 -0.002407 df H 21.688548 2.095146 8.762664 0.000741 0.000133 0.000917 df H 23.859666 4.449789 7.668395 0.001449 -0.000018 0.000020 df H 21.646165 3.400120 20.694253 0.001622 0.000239 0.002147 df H 21.559757 2.052177 17.565343 -0.000974 -0.000186 -0.001248 df H 18.814096 3.575541 18.809596 -0.001560 -0.001052 -0.000179 df H 21.486780 14.775131 22.548160 0.000917 -0.000918 -0.000306 df H 20.034547 12.819824 24.892116 0.000851 0.000230 -0.000905 df H 18.871158 15.965660 24.370554 -0.000596 -0.000929 -0.000776 df binding energy -20.8069786Ha -566.18694eV -13056.837kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.7565719Ha Electrostatic = -3.3343441Ha Exchange-correlation = 7.3617580Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3837429Ha ===================== Total DFT-D energy = -18978.9893886Ha Total Energy Binding E Time Iter Ef -18978.989389Ha -20.8069786Ha 63.3m 15 Df binding energy extrapolated to T=0K -20.8069786 Ha -566.18694 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 68 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.908015 11.237607 9.389265 2 S 7.687936 12.226770 11.260704 3 Au 8.373001 9.849160 4.617039 4 S 6.863492 9.814655 2.703432 5 Au 9.543572 12.845732 7.028064 6 Au 11.528221 14.119145 8.638399 7 Au 7.272472 13.410122 5.377582 8 Au 7.767994 8.188362 6.969931 9 Au 5.670293 9.288302 8.620831 10 Au 8.441304 5.931872 5.353195 11 Au 12.320476 11.899218 7.022940 12 Au 14.490988 10.749071 8.180825 13 Au 11.617168 14.249622 5.851554 14 Au 14.325949 10.659139 5.393873 15 Au 7.194667 11.080170 7.013352 16 S 4.797977 8.272336 10.610138 17 S 15.433813 10.028226 3.358520 18 Au 12.686572 8.982011 7.052185 19 Au 11.588907 10.337644 9.406697 20 S 13.037701 10.799765 11.312628 21 Au 10.631194 11.509435 4.650351 22 S 11.477997 12.778100 2.743398 23 Au 12.751568 6.637065 8.689620 24 S 11.215224 16.518750 5.117738 25 S 11.097664 15.313944 10.675849 26 Au 10.471216 7.037557 7.026270 27 S 14.042302 6.395522 10.705109 28 Au 12.872758 6.477297 5.895384 29 S 15.049969 5.713067 5.145008 30 S 16.633198 9.876304 8.916514 31 Au 8.349558 5.755460 8.138779 32 S 6.532088 4.304003 8.826855 33 S 7.320951 5.356494 3.314262 34 S 7.303769 14.661773 3.328781 35 Au 9.443187 8.492485 9.362083 36 S 9.189096 6.946966 11.217729 37 Au 10.987414 8.716578 4.650535 38 S 11.730244 7.368973 2.766193 39 Au 7.127624 13.548613 8.162986 40 Au 5.512498 9.306921 5.840013 41 S 3.740253 7.844120 5.054099 42 S 6.781901 15.822641 8.916545 43 Au 5.634635 6.262183 9.743532 44 Au 5.504826 6.589113 4.156358 45 Au 8.924111 15.608113 9.840357 46 Au 9.263183 15.626617 4.185447 47 Au 15.371015 8.114211 9.812884 48 Au 15.249037 7.844159 4.205751 49 Au 11.118918 5.352661 3.820436 50 S 10.454962 3.290328 4.749689 51 Au 11.058193 3.552827 7.002675 52 Au 10.416559 5.233215 10.169359 53 S 11.714852 3.479023 9.255087 54 Au 13.501123 13.261951 3.857176 55 S 15.604976 13.738696 4.820306 56 Au 15.071697 14.112984 7.070122 57 Au 13.949168 12.712090 10.275809 58 S 14.788729 14.695435 9.319265 59 Au 5.401024 11.341471 3.747012 60 S 3.953517 12.947597 4.690225 61 Au 3.850702 12.295289 6.937651 62 Au 5.614001 12.018643 10.160063 63 S 3.474668 11.766607 9.187264 64 Au 9.999490 10.008295 7.005754 65 C 2.855716 8.563506 3.613001 66 C 6.903917 3.576272 3.535909 67 C 2.975054 8.207844 10.357556 68 C 7.102908 3.296808 10.251578 69 C 2.409299 13.101593 9.857423 70 C 2.292061 12.610031 3.991947 71 C 7.718320 10.902239 1.501628 72 C 7.598109 10.836839 12.450381 73 C 5.596705 15.828025 10.319827 74 C 11.951054 16.930522 10.468849 75 C 12.320336 16.921357 3.706943 76 C 5.984038 15.927004 3.544239 77 C 12.024729 11.487327 1.556497 78 C 16.171416 15.363209 4.162162 79 C 16.477011 14.940957 9.992432 80 C 11.877319 11.550587 12.511814 81 C 17.245251 10.828378 10.368215 82 C 14.998863 4.842516 10.458779 83 C 14.856228 4.555039 3.731396 84 C 17.190561 10.522223 3.614855 85 C 10.376490 7.584075 1.554461 86 C 11.579956 2.025592 4.042614 87 C 11.052381 1.906219 9.931735 88 C 10.422828 7.562377 12.421234 89 H 2.429196 7.733819 3.037741 90 H 3.521517 9.162944 2.982537 91 H 2.042394 9.193686 3.993002 92 H 6.319948 3.415786 4.448174 93 H 7.849658 3.026048 3.602218 94 H 6.338863 3.247435 2.656372 95 H 2.532826 7.684862 11.214052 96 H 2.718878 7.700720 9.421859 97 H 2.615120 9.242062 10.322820 98 H 7.828680 2.575492 9.859935 99 H 6.239519 2.762289 10.665691 100 H 7.577697 3.922303 11.014251 101 H 2.379156 12.970912 10.948158 102 H 1.405058 12.967741 9.428842 103 H 2.786846 14.101839 9.612029 104 H 1.944796 11.598162 4.226879 105 H 2.362520 12.733604 2.902911 106 H 1.596946 13.346051 4.418102 107 H 7.117873 10.945832 0.584092 108 H 8.693675 10.447180 1.302019 109 H 7.855405 11.912578 1.905099 110 H 8.572488 10.779530 12.949509 111 H 7.368282 9.892492 11.943954 112 H 6.815752 11.051342 13.187273 113 H 5.891492 15.118398 11.099265 114 H 4.617397 15.549207 9.915398 115 H 5.549467 16.846582 10.723285 116 H 11.638516 17.424146 9.543406 117 H 13.026730 16.725535 10.428304 118 H 11.718240 17.557454 11.338515 119 H 12.024167 17.903920 3.318973 120 H 12.259553 16.160922 2.921528 121 H 13.342535 16.968861 4.099202 122 H 5.026673 15.394854 3.576678 123 H 6.011695 16.600959 2.679899 124 H 6.123882 16.492196 4.471506 125 H 12.908883 11.846783 1.020666 126 H 11.195203 11.338043 0.854512 127 H 12.268284 10.556337 2.078946 128 H 16.236203 15.257610 3.069132 129 H 17.167748 15.555185 4.589655 130 H 15.492099 16.185985 4.426625 131 H 16.860285 15.884105 9.577297 132 H 17.153042 14.117898 9.730318 133 H 16.381040 15.014141 11.084085 134 H 11.127324 10.787261 12.743953 135 H 11.385992 12.439285 12.096210 136 H 12.438518 11.825547 13.415060 137 H 17.505150 11.834715 10.021174 138 H 18.144283 10.324276 10.741985 139 H 16.486175 10.892489 11.154165 140 H 15.311869 4.732173 9.415513 141 H 14.354831 3.999002 10.731167 142 H 15.873527 4.868987 11.118931 143 H 14.673589 3.555511 4.144024 144 H 15.799156 4.553129 3.173479 145 H 14.024285 4.845573 3.080630 146 H 17.217082 11.615973 3.681620 147 H 17.764905 10.183644 2.744530 148 H 17.597096 10.087186 4.533651 149 H 10.616599 6.989363 0.662002 150 H 10.349959 8.649747 1.303575 151 H 9.405163 7.272953 1.961174 152 H 11.255413 1.843856 3.005929 153 H 11.477085 1.108703 4.637002 154 H 12.625991 2.354727 4.057940 155 H 11.454657 1.799266 10.950927 156 H 11.408932 1.085965 9.295179 157 H 9.955991 1.892095 9.953609 158 H 11.370315 7.818663 11.931972 159 H 10.601826 6.783958 13.172341 160 H 9.986187 8.448664 12.896342 ---------------------------------------------------------------------- Energy is -20.806978562 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.635 4.544 Dihedral: 7 39 9 40 -6.953 -5.496 Dihedral: 40 9 31 10 6.062 5.258 Dihedral: 10 31 23 28 -6.899 -5.341 Dihedral: 28 23 12 14 5.973 4.829 Dihedral: 14 12 6 13 -6.931 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 68 -18978.9893886 -0.0008912 0.003336 0.040507 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.605840Ha -20.4234301Ha 1.44E-02 63.4m 1 Ef -18978.599965Ha -20.4175548Ha 1.12E-02 63.4m 2 Ef -18978.607528Ha -20.4251177Ha 2.41E-03 63.5m 3 Ef -18978.606894Ha -20.4244843Ha 1.15E-03 63.5m 4 Ef -18978.606793Ha -20.4243827Ha 7.51E-04 63.6m 5 Ef -18978.606761Ha -20.4243508Ha 4.81E-04 63.6m 6 Ef -18978.606767Ha -20.4243574Ha 9.07E-05 63.7m 7 Ef -18978.606787Ha -20.4243765Ha 3.77E-05 63.7m 8 Ef -18978.606791Ha -20.4243809Ha 1.90E-05 63.8m 9 Ef -18978.606792Ha -20.4243824Ha 1.05E-05 63.8m 10 Ef -18978.606793Ha -20.4243831Ha 6.14E-06 63.9m 11 Ef -18978.606794Ha -20.4243837Ha 2.53E-06 63.9m 12 Ef -18978.606794Ha -20.4243839Ha 1.29E-06 63.9m 13 Ef -18978.606794Ha -20.4243841Ha 7.99E-07 64.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17005Ha -4.627eV Energy of Lowest Unoccupied Molecular Orbital: -0.11143Ha -3.032eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.831374 21.222514 17.741874 -0.000822 -0.001955 -0.000334 df S 14.523964 23.090614 21.276185 0.000206 0.001653 0.000483 df Au 15.820720 18.612817 8.735208 -0.000813 0.002304 -0.000614 df S 12.976122 18.556961 5.111547 -0.000277 -0.002306 -0.000961 df Au 18.032963 24.277809 13.281153 -0.000098 0.000759 0.000450 df Au 21.781325 26.682979 16.322967 0.003122 0.007240 -0.000285 df Au 13.748700 25.344285 10.157647 -0.004955 0.005992 -0.000337 df Au 14.673863 15.473670 13.168778 0.000901 -0.001584 -0.000345 df Au 10.715572 17.551001 16.300331 -0.008847 -0.000794 0.001087 df Au 15.949237 11.217525 10.117289 -0.002514 -0.008354 -0.000052 df Au 23.290764 22.497019 13.273047 -0.001023 -0.000208 0.000140 df Au 27.387676 20.311725 15.455296 -0.007986 -0.002142 0.001035 df Au 21.942687 26.929655 11.050808 -0.003828 -0.007139 -0.001124 df Au 27.068253 20.134378 10.181560 0.008549 0.001758 -0.001718 df Au 13.584414 20.947005 13.263871 0.000279 -0.000889 -0.000149 df S 9.066927 15.623962 20.052315 0.001579 0.000762 0.000041 df S 29.165143 18.945405 6.336444 -0.000941 0.000594 -0.001301 df Au 23.971345 16.964392 13.325445 -0.000611 -0.000932 0.000606 df Au 21.897325 19.534388 17.761319 0.000134 0.000790 0.000045 df S 24.625083 20.411393 21.374133 0.000333 -0.001943 0.001941 df Au 20.096567 21.744827 8.781685 0.000154 -0.001131 0.000146 df S 21.698101 24.141363 5.189575 -0.001520 0.000325 0.000276 df Au 24.100047 12.550786 16.423699 0.004665 -0.006607 0.000063 df S 21.197822 31.218794 9.663147 -0.000521 -0.001408 0.000164 df S 20.967165 28.944268 20.176799 -0.000345 -0.000229 0.001038 df Au 19.785999 13.281240 13.282140 -0.000331 0.000361 0.000187 df S 26.545637 12.085717 20.236002 0.000057 0.000164 0.001720 df Au 24.326445 12.235384 11.142267 -0.005415 0.008110 -0.000218 df S 28.442156 10.788155 9.718254 0.000482 0.001139 -0.000226 df S 31.436860 18.669072 16.848359 -0.001011 -0.000443 -0.001997 df Au 15.768455 10.882999 15.385654 0.003016 0.009142 0.000531 df S 12.340781 8.125614 16.687802 -0.001054 0.000578 0.000055 df S 13.830645 10.127022 6.256064 0.000806 0.000936 -0.001866 df S 13.808118 27.712798 6.282766 0.000592 -0.000204 -0.001200 df Au 17.849709 16.034367 17.681676 0.000530 0.001100 -0.000218 df S 17.375480 13.129538 21.198289 -0.000908 0.000232 -0.000368 df Au 20.759210 16.461554 8.798548 0.000418 -0.000402 -0.001056 df S 22.150824 13.929205 5.229123 0.001197 0.000682 -0.000890 df Au 13.475668 25.617975 15.427618 0.006725 -0.005122 0.001173 df Au 10.414386 17.585341 11.037144 0.009630 0.000356 0.000167 df S 7.061820 14.826817 9.548250 0.000919 -0.000041 -0.000086 df S 12.808830 29.902023 16.858012 0.000388 -0.000979 -0.000549 df Au 10.649580 11.824773 18.414851 -0.000197 -0.000300 -0.000468 df Au 10.397241 12.458365 7.854936 -0.000827 0.000805 0.000506 df Au 16.858545 29.498076 18.603807 0.000033 0.000039 -0.000081 df Au 17.511095 29.534086 7.902726 0.000476 0.000086 0.000366 df Au 29.050555 15.340556 18.548183 0.000056 -0.000156 -0.000018 df Au 28.817367 14.814726 7.947864 -0.000026 -0.001529 0.000464 df Au 21.004762 10.111724 7.221986 0.000076 -0.000786 0.000052 df S 19.761822 6.216687 8.972463 0.000075 0.000444 0.000523 df Au 20.892075 6.720003 13.231051 -0.000886 0.002014 -0.000515 df Au 19.687790 9.885067 19.212993 -0.000117 0.000690 0.000991 df S 22.139629 6.569985 17.490277 0.000688 0.000055 0.000146 df Au 25.520867 25.065788 7.301889 0.000249 -0.000050 0.000269 df S 29.491043 25.956428 9.113573 -0.001471 -0.004653 0.001281 df Au 28.477603 26.666887 13.370064 -0.001583 0.000163 0.001634 df Au 26.354420 24.030513 19.411482 0.000744 0.000978 0.000419 df S 27.954663 27.770799 17.610849 0.000913 -0.000581 -0.002266 df Au 10.203243 21.438376 7.084505 -0.000487 0.000278 -0.000393 df S 7.464546 24.467664 8.855152 -0.001089 -0.000352 0.000621 df Au 7.281955 23.233943 13.105028 0.001975 -0.000644 0.000040 df Au 10.605236 22.711959 19.190212 0.000413 -0.000317 0.001318 df S 6.558652 22.238342 17.360853 -0.000716 0.000072 -0.000739 df Au 18.895299 18.908234 13.247040 0.000352 -0.001196 0.000298 df C 5.401728 16.187463 6.822125 -0.000204 0.000770 0.000120 df C 13.037437 6.762179 6.681177 -0.000538 -0.001395 0.000228 df C 5.621058 15.503037 19.572818 -0.001393 -0.000658 0.000060 df C 13.432991 6.227775 19.379728 -0.000166 -0.000425 0.000728 df C 4.559494 24.774964 18.631231 0.000392 -0.001851 -0.000485 df C 4.327646 23.814702 7.541877 0.002127 0.001245 0.000589 df C 14.606137 20.616696 2.847104 -0.001311 -0.000782 -0.000028 df C 14.359824 20.459791 23.522357 0.000571 0.001388 -0.000696 df C 10.571691 29.902587 19.509860 -0.000033 0.000309 0.000303 df C 22.579931 31.998468 19.782273 0.000082 0.001347 0.000342 df C 23.288444 31.969979 6.997423 0.000158 0.000512 -0.000656 df C 11.312474 30.101549 6.694279 -0.000616 0.001073 0.000098 df C 22.730919 21.700396 2.945167 0.000574 0.001494 -0.000834 df C 30.548822 29.046720 7.862205 0.001112 0.000177 -0.000457 df C 31.145060 28.220279 18.882610 -0.002283 0.000399 -0.000582 df C 22.422342 21.832977 23.635216 0.002038 -0.000664 -0.000813 df C 32.582521 20.468740 19.600743 0.000881 0.000765 0.001842 df C 28.356286 9.157596 19.764951 -0.000397 -0.000663 0.000057 df C 28.069448 8.608694 7.045084 -0.000448 -0.000386 0.000057 df C 32.486249 19.874811 6.830030 0.002243 0.000236 0.000182 df C 19.583881 14.344025 2.944139 0.001931 -0.000877 0.001090 df C 21.900907 3.831727 7.642426 -0.002218 0.001482 0.000312 df C 20.870721 3.601371 18.769387 0.001487 0.001616 0.000019 df C 19.709578 14.302329 23.468075 -0.001703 -0.000543 -0.001230 df H 4.586096 14.625123 5.738519 0.000469 0.000984 0.001672 df H 6.662954 17.310648 5.629533 -0.001355 -0.000423 0.000489 df H 3.868884 17.382515 7.533714 0.000538 -0.000995 -0.001941 df H 11.945360 6.457955 8.411759 0.000101 -0.000274 -0.000081 df H 14.825574 5.723395 6.790115 -0.000693 0.000448 0.000091 df H 11.957743 6.152014 5.023959 0.001512 0.000139 0.000799 df H 4.789823 14.501543 21.182666 0.000096 0.001335 -0.000780 df H 5.138291 14.554679 17.801026 -0.000044 0.000367 0.000643 df H 4.941935 17.456930 19.523287 0.000274 -0.001574 -0.000042 df H 14.794721 4.856585 18.636970 -0.000594 0.000596 0.000196 df H 11.805048 5.226454 20.177510 0.000914 -0.000205 -0.000879 df H 14.338890 7.414939 20.809605 -0.000425 0.000409 -0.000892 df H 4.494187 24.519193 20.691754 0.000931 -0.000435 0.001388 df H 2.661556 24.537542 17.818929 -0.001271 -0.000395 -0.000811 df H 5.292096 26.660993 18.179525 -0.000111 0.001717 0.000066 df H 3.688548 21.896374 7.975524 -0.000848 0.000364 -0.000406 df H 4.449829 24.059417 5.485659 0.000473 -0.000563 -0.000393 df H 3.002521 25.191336 8.347416 -0.000131 -0.000185 0.000202 df H 13.459581 20.708407 1.125323 0.000254 -0.000167 0.001038 df H 16.438706 19.743001 2.451470 -0.001389 -0.000132 0.001554 df H 14.884007 22.516431 3.621413 -0.000965 0.000205 -0.000053 df H 16.199920 20.347260 24.461290 -0.001626 0.000793 -0.000782 df H 13.922323 18.680273 22.565166 -0.000911 0.001203 0.000176 df H 12.887110 20.870711 24.916301 0.000739 -0.000798 -0.001423 df H 11.127965 28.554707 20.973870 -0.000165 0.000806 -0.000661 df H 8.718292 29.385865 18.748280 0.000847 0.000697 0.000476 df H 10.487400 31.820480 20.284748 -0.000712 -0.001268 -0.000903 df H 21.997949 32.926570 18.030494 0.000430 -0.000555 0.000871 df H 24.612546 31.614696 19.725163 -0.001574 0.000331 -0.000244 df H 22.123877 33.182857 21.417864 0.001185 -0.000666 -0.000890 df H 22.726847 33.818580 6.251063 0.000612 -0.000542 0.001025 df H 23.178170 30.526507 5.521650 -0.000403 0.000486 0.000566 df H 25.218426 32.072794 7.738020 -0.000730 -0.000088 -0.000111 df H 9.502415 29.099144 6.740390 0.001215 0.000700 0.000141 df H 11.379635 31.381034 5.068799 -0.000561 -0.001113 0.001115 df H 11.567669 31.158637 8.451999 -0.000370 -0.000169 -0.000662 df H 24.387505 22.383820 1.913391 -0.000288 -0.000822 0.001529 df H 21.158528 21.387748 1.632118 0.000501 0.001088 0.000489 df H 23.211865 19.953141 3.940984 -0.000308 0.000910 0.000391 df H 30.677882 28.844543 5.794426 -0.000475 -0.001171 -0.002945 df H 32.428939 29.428317 8.672815 0.002651 0.000616 0.001471 df H 29.242502 30.589961 8.351027 -0.001527 0.003723 0.000641 df H 31.884929 29.992928 18.094870 -0.000032 0.000510 -0.000449 df H 32.411726 26.654693 18.399445 0.000874 -0.000034 0.000339 df H 30.973481 28.369104 20.945313 -0.000458 -0.000650 0.000645 df H 21.020886 20.380412 24.092979 0.000942 -0.000124 -0.001622 df H 21.479508 23.496454 22.837316 0.000249 0.000992 -0.000103 df H 23.493955 22.364261 25.328352 0.000384 -0.000056 -0.000429 df H 33.082843 22.366466 18.942371 0.000141 -0.000663 0.000365 df H 34.275741 19.513706 20.314750 -0.000505 0.000707 -0.000955 df H 31.142844 20.596611 21.080229 0.000380 -0.000324 0.000005 df H 28.961581 8.957587 17.800619 -0.000953 -0.000356 0.001358 df H 27.136840 7.566710 20.267957 0.002566 0.001075 -0.000543 df H 29.998252 9.202002 21.022444 -0.001554 -0.000661 -0.000980 df H 27.715805 6.720652 7.816771 0.000492 0.000981 -0.001565 df H 29.849348 8.591769 5.990635 -0.001076 0.000176 0.001651 df H 26.503155 9.169362 5.817465 0.000748 -0.000676 0.000681 df H 32.534987 21.940252 6.939632 -0.000096 -0.001551 0.000082 df H 33.569327 19.219476 5.193258 -0.001058 0.001105 0.001076 df H 33.250426 19.062711 8.570487 0.000110 0.000521 -0.000740 df H 20.033528 13.204294 1.270482 0.000563 -0.000083 0.000252 df H 19.552244 16.353879 2.450236 0.000813 -0.000872 0.001733 df H 17.747479 13.779137 3.723222 -0.001142 -0.000628 -0.000143 df H 21.309426 3.495364 5.676685 -0.000938 -0.000758 -0.001885 df H 21.691654 2.088896 8.747176 0.000724 -0.000059 0.000439 df H 23.878830 4.446469 7.691502 0.001367 -0.000322 -0.000153 df H 21.605658 3.407112 20.703921 0.001189 0.000144 0.001666 df H 21.559403 2.045071 17.583427 -0.001048 -0.000151 -0.001047 df H 18.799693 3.569663 18.788678 -0.001186 -0.001350 0.000012 df H 21.499794 14.779314 22.546235 0.000019 -0.000930 0.000241 df H 20.035435 12.834899 24.891455 0.000335 0.000618 -0.001295 df H 18.891395 15.978760 24.362337 0.000093 -0.001754 -0.000918 df binding energy -20.8080874Ha -566.21711eV -13057.533kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.7554921Ha Electrostatic = -3.3389412Ha Exchange-correlation = 7.3641268Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3837032Ha ===================== Total DFT-D energy = -18978.9904974Ha Total Energy Binding E Time Iter Ef -18978.990497Ha -20.8080874Ha 64.2m 15 Df binding energy extrapolated to T=0K -20.8080874 Ha -566.21711 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 69 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.906780 11.230471 9.388595 2 S 7.685751 12.219027 11.258872 3 Au 8.371964 9.849478 4.622473 4 S 6.866668 9.819921 2.704914 5 Au 9.542633 12.847263 7.028083 6 Au 11.526181 14.120024 8.637742 7 Au 7.275499 13.411618 5.375195 8 Au 7.765074 8.188313 6.968617 9 Au 5.670437 9.287590 8.625764 10 Au 8.439973 5.936058 5.353839 11 Au 12.324942 11.904910 7.023794 12 Au 14.492934 10.748502 8.178590 13 Au 11.611570 14.250560 5.847836 14 Au 14.323902 10.654654 5.387850 15 Au 7.188563 11.084678 7.018938 16 S 4.798011 8.267845 10.611228 17 S 15.433529 10.025477 3.353102 18 Au 12.685090 8.977170 7.051522 19 Au 11.587565 10.337153 9.398885 20 S 13.031033 10.801244 11.310704 21 Au 10.634645 11.506867 4.647068 22 S 11.482141 12.775059 2.746205 23 Au 12.753196 6.641590 8.691047 24 S 11.217404 16.520274 5.113517 25 S 11.095346 15.316647 10.677102 26 Au 10.470300 7.028130 7.028606 27 S 14.047346 6.395486 10.708431 28 Au 12.873000 6.474687 5.896234 29 S 15.050941 5.708846 5.142678 30 S 16.635670 9.879247 8.915767 31 Au 8.344307 5.759035 8.141737 32 S 6.530460 4.299890 8.830804 33 S 7.318862 5.358989 3.310566 34 S 7.306942 14.664981 3.324697 35 Au 9.445659 8.485022 9.356740 36 S 9.194708 6.947852 11.217652 37 Au 10.985301 8.711079 4.655991 38 S 11.721711 7.371018 2.767132 39 Au 7.131016 13.556449 8.163944 40 Au 5.511056 9.305762 5.840605 41 S 3.736954 7.846014 5.052717 42 S 6.778141 15.823469 8.920876 43 Au 5.635515 6.257400 9.744720 44 Au 5.501983 6.592683 4.156653 45 Au 8.921158 15.609710 9.844711 46 Au 9.266473 15.628765 4.181943 47 Au 15.372892 8.117872 9.815276 48 Au 15.249494 7.839615 4.205828 49 Au 11.115241 5.350894 3.821711 50 S 10.457506 3.289729 4.748023 51 Au 11.055610 3.556072 7.001571 52 Au 10.418330 5.230952 10.167078 53 S 11.715787 3.476686 9.255456 54 Au 13.505061 13.264244 3.863993 55 S 15.605988 13.735550 4.822695 56 Au 15.069699 14.111509 7.075133 57 Au 13.946159 12.716400 10.272114 58 S 14.792971 14.695674 9.319260 59 Au 5.399324 11.344700 3.748959 60 S 3.950068 12.947730 4.685945 61 Au 3.853445 12.294873 6.934882 62 Au 5.612049 12.018651 10.155023 63 S 3.470689 11.768024 9.186968 64 Au 9.998962 10.005806 7.010032 65 C 2.858471 8.566037 3.610113 66 C 6.899115 3.578391 3.535527 67 C 2.974536 8.203854 10.357489 68 C 7.108433 3.295597 10.255311 69 C 2.412781 13.110346 9.859223 70 C 2.290092 12.602198 3.990990 71 C 7.729235 10.909885 1.506622 72 C 7.598892 10.826855 12.447495 73 C 5.594298 15.823768 10.324173 74 C 11.948785 16.932860 10.468328 75 C 12.323714 16.917784 3.702877 76 C 5.986304 15.929054 3.542460 77 C 12.028684 11.483355 1.558515 78 C 16.165740 15.370862 4.160499 79 C 16.481256 14.933529 9.992247 80 C 11.865392 11.553514 12.507218 81 C 17.241928 10.831591 10.372267 82 C 15.005500 4.845991 10.459162 83 C 14.853712 4.555524 3.728098 84 C 17.190983 10.517297 3.614296 85 C 10.363344 7.590531 1.557971 86 C 11.589461 2.027663 4.044198 87 C 11.044310 1.905763 9.932332 88 C 10.429859 7.568467 12.418771 89 H 2.426857 7.739282 3.036693 90 H 3.525883 9.160400 2.979021 91 H 2.047325 9.198431 3.986670 92 H 6.321213 3.417403 4.451311 93 H 7.845356 3.028690 3.593174 94 H 6.327765 3.255506 2.658565 95 H 2.534665 7.673886 11.209384 96 H 2.719066 7.702005 9.419897 97 H 2.615159 9.237810 10.331279 98 H 7.829029 2.569994 9.862260 99 H 6.246963 2.765720 10.677478 100 H 7.587814 3.923817 11.011969 101 H 2.378221 12.974998 10.949605 102 H 1.408435 12.984708 9.429371 103 H 2.800457 14.108390 9.620191 104 H 1.951896 11.587062 4.220466 105 H 2.354748 12.731695 2.902886 106 H 1.588866 13.330681 4.417262 107 H 7.122503 10.958417 0.595495 108 H 8.698989 10.447546 1.297262 109 H 7.876277 11.915182 1.916369 110 H 8.572628 10.767306 12.944357 111 H 7.367376 9.885175 11.940972 112 H 6.819565 11.044304 13.185139 113 H 5.888665 15.110500 11.098894 114 H 4.613522 15.550330 9.921162 115 H 5.549693 16.838673 10.734226 116 H 11.640813 17.423991 9.541326 117 H 13.024398 16.729777 10.438107 118 H 11.707452 17.559611 11.333845 119 H 12.026529 17.896022 3.307920 120 H 12.265359 16.153932 2.921931 121 H 13.345016 16.972191 4.094784 122 H 5.028461 15.398604 3.566861 123 H 6.021843 16.606128 2.682293 124 H 6.121347 16.488441 4.472605 125 H 12.905312 11.845008 1.012523 126 H 11.196611 11.317909 0.863680 127 H 12.283190 10.558747 2.085479 128 H 16.234036 15.263875 3.066278 129 H 17.160656 15.572795 4.589456 130 H 15.474465 16.187510 4.419173 131 H 16.872778 15.871574 9.575393 132 H 17.151547 14.105056 9.736567 133 H 16.390460 15.012283 11.083782 134 H 11.123774 10.784850 12.749455 135 H 11.366466 12.433788 12.084987 136 H 12.432465 11.834657 13.403187 137 H 17.506687 11.835824 10.023871 138 H 18.137941 10.326209 10.750103 139 H 16.480083 10.899257 11.155177 140 H 15.325809 4.740151 9.419682 141 H 14.360197 4.004131 10.725341 142 H 15.874391 4.869490 11.124598 143 H 14.666572 3.556416 4.136457 144 H 15.795595 4.546568 3.170108 145 H 14.024866 4.852217 3.078470 146 H 17.216774 11.610282 3.672295 147 H 17.764123 10.170508 2.748154 148 H 17.595368 10.087552 4.535306 149 H 10.601286 6.987412 0.672310 150 H 10.346602 8.654100 1.296609 151 H 9.391561 7.291605 1.970244 152 H 11.276463 1.849667 3.003972 153 H 11.478729 1.105396 4.628806 154 H 12.636133 2.352970 4.070168 155 H 11.433222 1.802966 10.956043 156 H 11.408745 1.082205 9.304749 157 H 9.948369 1.888984 9.942540 158 H 11.377201 7.820876 11.930954 159 H 10.602296 6.791936 13.171991 160 H 9.996896 8.455596 12.891993 ---------------------------------------------------------------------- Energy is -20.808087389 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.767 4.544 Dihedral: 7 39 9 40 -7.006 -5.496 Dihedral: 40 9 31 10 6.159 5.258 Dihedral: 10 31 23 28 -7.030 -5.341 Dihedral: 28 23 12 14 6.042 4.829 Dihedral: 14 12 6 13 -6.982 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 69 -18978.9904974 -0.0011088 0.004653 0.056610 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.606159Ha -20.4237488Ha 1.44E-02 64.3m 1 Ef -18978.601000Ha -20.4185899Ha 1.13E-02 64.4m 2 Ef -18978.608594Ha -20.4261844Ha 2.43E-03 64.4m 3 Ef -18978.607954Ha -20.4255437Ha 1.20E-03 64.5m 4 Ef -18978.607849Ha -20.4254392Ha 8.00E-04 64.5m 5 Ef -18978.607809Ha -20.4253992Ha 4.94E-04 64.6m 6 Ef -18978.607813Ha -20.4254026Ha 9.07E-05 64.6m 7 Ef -18978.607832Ha -20.4254217Ha 3.76E-05 64.6m 8 Ef -18978.607836Ha -20.4254261Ha 1.89E-05 64.7m 9 Ef -18978.607838Ha -20.4254275Ha 1.05E-05 64.7m 10 Ef -18978.607838Ha -20.4254282Ha 6.20E-06 64.8m 11 Ef -18978.607839Ha -20.4254289Ha 2.53E-06 64.8m 12 Ef -18978.607839Ha -20.4254293Ha 1.23E-06 64.9m 13 Ef -18978.607840Ha -20.4254295Ha 7.43E-07 64.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17000Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11155Ha -3.035eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.835261 21.215259 17.740902 -0.000778 -0.001875 -0.000350 df S 14.520767 23.076205 21.269383 -0.000176 0.001602 0.000263 df Au 15.815962 18.601679 8.747172 -0.001062 0.001865 -0.000664 df S 12.978162 18.566718 5.116761 -0.001144 -0.002534 -0.000618 df Au 18.031715 24.280732 13.280602 -0.000098 0.001373 0.000390 df Au 21.780946 26.686966 16.323623 0.003175 0.007259 -0.000341 df Au 13.752973 25.349742 10.153599 -0.004918 0.006114 -0.000410 df Au 14.664971 15.473771 13.167507 0.000747 -0.001721 -0.000555 df Au 10.716633 17.550775 16.309713 -0.008850 -0.000898 0.001388 df Au 15.949592 11.224092 10.117056 -0.002289 -0.008069 0.000401 df Au 23.299792 22.508324 13.273778 -0.000611 0.000277 0.000562 df Au 27.391006 20.309477 15.444988 -0.008004 -0.002042 0.001020 df Au 21.928920 26.931577 11.048028 -0.004045 -0.007565 -0.001082 df Au 27.063961 20.127378 10.168553 0.008756 0.001665 -0.002191 df Au 13.574592 20.958032 13.276314 0.000269 -0.000517 0.000338 df S 9.065959 15.613140 20.053394 0.001134 0.000656 -0.000044 df S 29.164747 18.936039 6.327247 -0.000613 0.001127 -0.001630 df Au 23.970508 16.954583 13.322708 -0.000913 -0.001757 0.000591 df Au 21.898569 19.528441 17.745373 -0.000081 0.000716 -0.000466 df S 24.616498 20.414248 21.366586 0.001111 -0.002306 0.001791 df Au 20.096584 21.738703 8.777112 0.000498 -0.000402 -0.000743 df S 21.704632 24.134757 5.200658 -0.001551 0.000153 0.001249 df Au 24.103480 12.556875 16.429320 0.004486 -0.006217 -0.000209 df S 21.204156 31.224247 9.652305 -0.000509 -0.001266 -0.000202 df S 20.962355 28.949859 20.177032 -0.000453 0.000300 0.001191 df Au 19.783801 13.261341 13.288683 -0.000513 0.000151 0.000295 df S 26.555163 12.085579 20.241107 0.000433 -0.000830 0.001831 df Au 24.327263 12.228805 11.147693 -0.005580 0.008471 0.000125 df S 28.441399 10.775340 9.713339 0.000296 0.000512 -0.000769 df S 31.441468 18.676677 16.851615 -0.000596 -0.000227 -0.002235 df Au 15.752114 10.887865 15.387623 0.003055 0.009497 0.000409 df S 12.338286 8.114336 16.696876 -0.001286 0.000827 0.000340 df S 13.823188 10.134049 6.252511 0.000763 0.000452 -0.002491 df S 13.814736 27.718190 6.276897 0.000584 0.000379 -0.001379 df Au 17.850141 16.020008 17.671016 0.000564 0.000648 -0.000537 df S 17.383486 13.131286 21.196633 -0.001043 -0.000053 -0.000696 df Au 20.757251 16.449763 8.811163 0.000685 -0.000920 -0.001164 df S 22.136226 13.930973 5.232556 0.001780 0.000363 -0.000230 df Au 13.482803 25.635873 15.425987 0.006795 -0.004691 0.001318 df Au 10.410110 17.584608 11.040699 0.009517 -0.000132 -0.000091 df S 7.052707 14.836071 9.545249 0.000589 0.000346 -0.000357 df S 12.799019 29.906273 16.870046 0.000204 -0.001361 -0.000416 df Au 10.653049 11.814699 18.417737 0.000125 -0.000601 -0.000692 df Au 10.391753 12.468859 7.857529 -0.001059 0.001068 0.000591 df Au 16.851401 29.500099 18.613052 0.000100 -0.000086 0.000070 df Au 17.518837 29.536553 7.894617 0.000615 -0.000007 0.000366 df Au 29.050646 15.350617 18.554830 -0.000019 -0.000025 0.000147 df Au 28.815626 14.805339 7.949130 -0.000015 -0.001773 0.000631 df Au 21.000221 10.109458 7.228208 0.000060 -0.001500 0.000586 df S 19.766880 6.215448 8.969733 -0.000114 0.001437 0.000634 df Au 20.888193 6.723245 13.230121 -0.001100 0.002137 -0.000707 df Au 19.685999 9.880979 19.202812 -0.000150 0.000078 0.000439 df S 22.138894 6.566840 17.491042 0.001037 0.000851 0.000142 df Au 25.524977 25.071666 7.320364 0.000846 0.000724 0.001084 df S 29.494523 25.955686 9.116548 -0.002326 -0.006219 0.001347 df Au 28.475330 26.663240 13.377344 -0.001989 0.000212 0.002487 df Au 26.350324 24.035062 19.399915 0.001205 0.001677 -0.000191 df S 27.961569 27.770978 17.613207 0.000890 -0.001224 -0.002662 df Au 10.198484 21.441703 7.092449 -0.001254 0.000512 0.000276 df S 7.458963 24.467504 8.846272 -0.000463 -0.000843 0.000024 df Au 7.283967 23.234407 13.099739 0.002253 -0.000641 -0.000253 df Au 10.603651 22.715752 19.173075 0.000121 0.000240 0.000794 df S 6.552644 22.241340 17.361259 -0.000321 -0.000660 -0.000419 df Au 18.893580 18.903447 13.254912 0.000275 -0.001449 0.001240 df C 5.408261 16.193784 6.812373 0.000268 0.000588 0.000207 df C 13.025723 6.771099 6.679904 -0.000507 -0.001376 0.000599 df C 5.622242 15.492513 19.572641 -0.001237 -0.000456 -0.000262 df C 13.448486 6.226698 19.388472 0.000015 -0.000289 0.000523 df C 4.571799 24.796815 18.636955 -0.000070 -0.000774 -0.000213 df C 4.323233 23.792274 7.537851 0.001628 0.000897 0.000667 df C 14.629404 20.634075 2.864606 -0.000346 0.000341 -0.000475 df C 14.357266 20.437193 23.510741 0.000426 0.000220 -0.000271 df C 10.565052 29.890371 19.521566 0.000133 0.000023 -0.000100 df C 22.572710 32.002930 19.781036 0.000115 0.001074 -0.000137 df C 23.297289 31.959398 6.987127 0.000094 0.000144 -0.000300 df C 11.320273 30.105239 6.690149 -0.000516 0.000857 0.000352 df C 22.742533 21.692541 2.956152 0.000214 0.001736 -0.000540 df C 30.529794 29.062138 7.858049 0.001350 0.001167 -0.000743 df C 31.155622 28.198818 18.883762 -0.001982 0.000287 -0.000691 df C 22.396066 21.839814 23.619492 0.000568 0.000459 0.000003 df C 32.572122 20.476413 19.609231 0.000428 0.000573 0.001524 df C 28.375399 9.168488 19.766605 -0.000162 -0.000539 -0.000277 df C 28.062867 8.610300 7.034726 -0.000310 0.000170 0.000368 df C 32.484298 19.860496 6.827629 0.002017 0.000324 0.000644 df C 19.553086 14.358690 2.956872 0.000140 -0.000757 0.000325 df C 21.925648 3.838375 7.646977 -0.001505 0.001250 0.000133 df C 20.849078 3.601925 18.769972 0.000917 0.000892 0.000325 df C 19.727455 14.313383 23.457986 -0.000448 0.000045 -0.000837 df H 4.579773 14.635535 5.733528 0.000364 0.001248 0.001746 df H 6.676791 17.304617 5.617010 -0.001365 -0.000542 0.000556 df H 3.881286 17.398468 7.518708 0.000600 -0.001306 -0.001880 df H 11.949366 6.465374 8.421174 -0.000164 -0.000260 0.000184 df H 14.815338 5.730604 6.766536 -0.000216 0.000459 0.000072 df H 11.927064 6.173514 5.028936 0.001254 0.000352 0.000281 df H 4.796364 14.469853 21.172509 0.000202 0.001145 -0.000685 df H 5.141569 14.557182 17.793451 0.000048 0.000109 0.000781 df H 4.940415 17.446759 19.545609 0.000311 -0.001240 0.000080 df H 14.797548 4.844413 18.640809 -0.000428 0.000270 0.000005 df H 11.824207 5.236289 20.209482 0.000777 -0.000306 -0.000699 df H 14.368393 7.420685 20.804487 -0.000511 0.000679 -0.000773 df H 4.493766 24.528553 20.694505 0.000627 -0.000529 0.001055 df H 2.674317 24.582405 17.819500 -0.001113 -0.000536 -0.000430 df H 5.334829 26.672907 18.198561 0.000143 0.001384 0.000193 df H 3.714723 21.863118 7.960277 -0.000270 0.000588 -0.000556 df H 4.434915 24.054536 5.484808 0.000140 -0.000325 0.000233 df H 2.982595 25.149970 8.347362 -0.000059 -0.000191 -0.000434 df H 13.468728 20.745589 1.152867 -0.000086 -0.000798 0.000992 df H 16.449408 19.743384 2.445212 -0.001039 -0.000187 0.001134 df H 14.929550 22.520022 3.663631 -0.000888 0.000091 0.000369 df H 16.198961 20.313406 24.444800 -0.001713 0.000585 -0.000665 df H 13.913949 18.666878 22.544044 -0.000456 0.001891 0.000168 df H 12.891483 20.856609 24.908123 0.001004 -0.000388 -0.001561 df H 11.120455 28.529979 20.973832 -0.000050 0.000993 -0.000679 df H 8.707853 29.387094 18.759810 0.000757 0.000664 0.000495 df H 10.488145 31.801145 20.315514 -0.000762 -0.001215 -0.000822 df H 22.001382 32.924467 18.022352 0.000195 -0.000469 0.000975 df H 24.607833 31.625663 19.750544 -0.001262 0.000288 0.000030 df H 22.093181 33.189966 21.407910 0.001061 -0.000861 -0.000912 df H 22.732549 33.798875 6.221277 0.000772 -0.000674 0.000967 df H 23.193877 30.505564 5.521682 -0.000527 0.000709 0.000613 df H 25.225594 32.079324 7.728563 -0.000771 0.000060 -0.000185 df H 9.505965 29.107947 6.714585 0.000893 0.000598 0.000223 df H 11.408204 31.395983 5.073713 -0.000213 -0.001096 0.000866 df H 11.564952 31.147704 8.457820 -0.000382 -0.000283 -0.000659 df H 24.381746 22.387236 1.899803 0.000232 -0.000780 0.000992 df H 21.165347 21.338901 1.655665 0.000190 0.000420 -0.000341 df H 23.256257 19.961583 3.964227 -0.000363 0.000937 0.000601 df H 30.670892 28.858011 5.791176 -0.000254 -0.000836 -0.002945 df H 32.403686 29.471675 8.672008 0.003170 0.000782 0.001212 df H 29.193773 30.583876 8.332866 -0.002083 0.003531 0.000376 df H 31.916654 29.958323 18.089731 -0.000153 0.000301 0.000022 df H 32.400430 26.615135 18.412813 0.000264 0.000322 0.000691 df H 30.992550 28.363031 20.944698 0.000013 -0.000541 0.000153 df H 21.014609 20.374905 24.101725 0.000884 -0.000329 -0.001261 df H 21.437795 23.480905 22.795282 0.000300 0.000700 -0.000692 df H 23.477393 22.393567 25.299212 0.000894 -0.000631 -0.000485 df H 33.086136 22.370249 18.948447 0.000183 -0.000552 0.000218 df H 34.258778 19.517274 20.336628 -0.000125 0.000560 -0.000821 df H 31.125214 20.614906 21.082418 0.000173 -0.000241 0.000471 df H 28.999673 8.983034 17.807953 -0.000974 -0.000162 0.001583 df H 27.149618 7.577497 20.252597 0.002354 0.001446 -0.000245 df H 30.004530 9.208701 21.039927 -0.001698 -0.000576 -0.001033 df H 27.694586 6.722337 7.799325 0.000649 0.001047 -0.001519 df H 29.842886 8.576655 5.980438 -0.001117 -0.000192 0.001506 df H 26.502856 9.188431 5.808380 0.000833 -0.000450 0.000922 df H 32.535500 21.926974 6.914864 -0.000324 -0.001435 -0.000041 df H 33.568663 19.183020 5.200144 -0.001141 0.000816 0.000947 df H 33.243185 19.061514 8.576734 0.000280 0.000350 -0.000799 df H 19.989311 13.195942 1.296019 0.001203 0.000028 0.000411 df H 19.544967 16.363719 2.438553 0.000847 -0.000476 0.001292 df H 17.719773 13.822501 3.761307 -0.000880 -0.000536 0.000270 df H 21.364404 3.515272 5.671461 -0.000597 -0.001022 -0.001364 df H 21.694590 2.084037 8.728179 0.000494 -0.000087 -0.000085 df H 23.901050 4.453358 7.727819 0.001036 -0.000298 -0.000325 df H 21.549048 3.417799 20.716753 0.000758 -0.000017 0.001234 df H 21.560598 2.039906 17.606406 -0.000915 0.000049 -0.000734 df H 18.779723 3.573068 18.756294 -0.000687 -0.001213 0.000242 df H 21.514545 14.776599 22.527994 -0.000699 -0.000811 0.000268 df H 20.037405 12.849879 24.887343 -0.000331 0.000736 -0.001489 df H 18.921434 15.997778 24.347040 0.000442 -0.001886 -0.000698 df binding energy -20.8092830Ha -566.24964eV -13058.283kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.8035469Ha Electrostatic = -3.2909769Ha Exchange-correlation = 7.3631720Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3838535Ha ===================== Total DFT-D energy = -18978.9916931Ha Total Energy Binding E Time Iter Ef -18978.991693Ha -20.8092830Ha 65.2m 15 Df binding energy extrapolated to T=0K -20.8092830 Ha -566.24964 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 70 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.908837 11.226631 9.388081 2 S 7.684059 12.211402 11.255273 3 Au 8.369447 9.843585 4.628804 4 S 6.867748 9.825084 2.707673 5 Au 9.541973 12.848810 7.027792 6 Au 11.525980 14.122134 8.638089 7 Au 7.277760 13.414506 5.373053 8 Au 7.760368 8.188367 6.967945 9 Au 5.670998 9.287470 8.630729 10 Au 8.440161 5.939534 5.353716 11 Au 12.329719 11.910892 7.024181 12 Au 14.494696 10.747313 8.173136 13 Au 11.604285 14.251577 5.846365 14 Au 14.321632 10.650950 5.380966 15 Au 7.183365 11.090513 7.025523 16 S 4.797499 8.262118 10.611799 17 S 15.433320 10.020520 3.348235 18 Au 12.684646 8.971979 7.050073 19 Au 11.588224 10.334006 9.390447 20 S 13.026489 10.802755 11.306710 21 Au 10.634654 11.503626 4.644648 22 S 11.485596 12.771563 2.752070 23 Au 12.755012 6.644812 8.694022 24 S 11.220756 16.523160 5.107780 25 S 11.092800 15.319605 10.677225 26 Au 10.469136 7.017599 7.032068 27 S 14.052387 6.395413 10.711132 28 Au 12.873433 6.471205 5.899105 29 S 15.050540 5.702064 5.140078 30 S 16.638108 9.883272 8.917491 31 Au 8.335660 5.761610 8.142779 32 S 6.529140 4.293922 8.835606 33 S 7.314916 5.362708 3.308687 34 S 7.310443 14.667834 3.321591 35 Au 9.445888 8.477423 9.351099 36 S 9.198945 6.948778 11.216775 37 Au 10.984264 8.704840 4.662667 38 S 11.713986 7.371953 2.768949 39 Au 7.134792 13.565920 8.163081 40 Au 5.508793 9.305374 5.842487 41 S 3.732132 7.850911 5.051128 42 S 6.772949 15.825718 8.927244 43 Au 5.637351 6.252069 9.746247 44 Au 5.499079 6.598236 4.158026 45 Au 8.917377 15.610780 9.849603 46 Au 9.270570 15.630071 4.177651 47 Au 15.372940 8.123197 9.818793 48 Au 15.248573 7.834648 4.206499 49 Au 11.112838 5.349695 3.825003 50 S 10.460182 3.289073 4.746578 51 Au 11.053556 3.557788 7.001079 52 Au 10.417382 5.228789 10.161690 53 S 11.715398 3.475022 9.255861 54 Au 13.507236 13.267354 3.873770 55 S 15.607829 13.735157 4.824270 56 Au 15.068496 14.109579 7.078985 57 Au 13.943991 12.718807 10.265993 58 S 14.796625 14.695769 9.320508 59 Au 5.396805 11.346460 3.753163 60 S 3.947113 12.947646 4.681245 61 Au 3.854509 12.295119 6.932083 62 Au 5.611211 12.020658 10.145954 63 S 3.467510 11.769610 9.187183 64 Au 9.998052 10.003273 7.014198 65 C 2.861928 8.569382 3.604953 66 C 6.892916 3.583111 3.534853 67 C 2.975162 8.198285 10.357395 68 C 7.116632 3.295027 10.259938 69 C 2.419292 13.121910 9.862252 70 C 2.287756 12.590329 3.988859 71 C 7.741547 10.919082 1.515884 72 C 7.597538 10.814897 12.441348 73 C 5.590785 15.817303 10.330368 74 C 11.944964 16.935221 10.467674 75 C 12.328394 16.912185 3.697428 76 C 5.990431 15.931006 3.540274 77 C 12.034830 11.479198 1.564328 78 C 16.155671 15.379021 4.158300 79 C 16.486845 14.922172 9.992856 80 C 11.851488 11.557132 12.498897 81 C 17.236425 10.835651 10.376758 82 C 15.015615 4.851755 10.460037 83 C 14.850229 4.556375 3.722617 84 C 17.189950 10.509722 3.613026 85 C 10.347047 7.598291 1.564709 86 C 11.602553 2.031180 4.046606 87 C 11.032857 1.906057 9.932641 88 C 10.439320 7.574316 12.413432 89 H 2.423511 7.744792 3.034052 90 H 3.533206 9.157209 2.972394 91 H 2.053888 9.206873 3.978729 92 H 6.323332 3.421329 4.456293 93 H 7.839939 3.032505 3.580697 94 H 6.311531 3.266883 2.661198 95 H 2.538127 7.657116 11.204009 96 H 2.720801 7.703329 9.415889 97 H 2.614355 9.232427 10.343091 98 H 7.830525 2.563553 9.864291 99 H 6.257101 2.770925 10.694397 100 H 7.603426 3.926857 11.009260 101 H 2.377999 12.979951 10.951060 102 H 1.415188 13.008449 9.429674 103 H 2.823070 14.114694 9.630264 104 H 1.965747 11.569464 4.212397 105 H 2.346856 12.729113 2.902435 106 H 1.578321 13.308791 4.417234 107 H 7.127344 10.978093 0.610071 108 H 8.704652 10.447749 1.293951 109 H 7.900377 11.917082 1.938710 110 H 8.572121 10.749392 12.935631 111 H 7.362944 9.878086 11.929794 112 H 6.821879 11.036842 13.180811 113 H 5.884691 15.097415 11.098874 114 H 4.607997 15.550981 9.927264 115 H 5.550087 16.828441 10.750507 116 H 11.642630 17.422878 9.537018 117 H 13.021904 16.735580 10.451538 118 H 11.691208 17.563374 11.328578 119 H 12.029547 17.885594 3.292158 120 H 12.273671 16.142849 2.921948 121 H 13.348810 16.975647 4.089779 122 H 5.030340 15.403262 3.553205 123 H 6.036962 16.614039 2.684893 124 H 6.119909 16.482655 4.475686 125 H 12.902265 11.846815 1.005332 126 H 11.200219 11.292060 0.876140 127 H 12.306681 10.563215 2.097778 128 H 16.230337 15.271002 3.064558 129 H 17.147292 15.595739 4.589029 130 H 15.448679 16.184290 4.409563 131 H 16.889566 15.853262 9.572674 132 H 17.145569 14.084123 9.743641 133 H 16.400551 15.009070 11.083457 134 H 11.120452 10.781935 12.754084 135 H 11.344393 12.425560 12.062744 136 H 12.423701 11.850165 13.387766 137 H 17.508429 11.837826 10.027086 138 H 18.128965 10.328097 10.761680 139 H 16.470754 10.908938 11.156335 140 H 15.345966 4.753617 9.423563 141 H 14.366959 4.009839 10.717213 142 H 15.877714 4.873035 11.133850 143 H 14.655344 3.557308 4.127225 144 H 15.792175 4.538571 3.164711 145 H 14.024708 4.862308 3.073662 146 H 17.217045 11.603255 3.659189 147 H 17.763772 10.151217 2.751798 148 H 17.591536 10.086919 4.538612 149 H 10.577888 6.982992 0.685824 150 H 10.342751 8.659307 1.290426 151 H 9.376900 7.314552 1.990398 152 H 11.305556 1.860202 3.001208 153 H 11.480282 1.102825 4.618753 154 H 12.647891 2.356615 4.089386 155 H 11.403265 1.808621 10.962833 156 H 11.409377 1.079472 9.316909 157 H 9.937802 1.890786 9.925404 158 H 11.385007 7.819439 11.921301 159 H 10.603338 6.799863 13.169815 160 H 10.012792 8.465659 12.883899 ---------------------------------------------------------------------- Energy is -20.809283027 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.890 4.544 Dihedral: 7 39 9 40 -7.068 -5.496 Dihedral: 40 9 31 10 6.362 5.258 Dihedral: 10 31 23 28 -7.139 -5.341 Dihedral: 28 23 12 14 6.124 4.829 Dihedral: 14 12 6 13 -6.951 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 70 -18978.9916931 -0.0011956 0.006219 0.050171 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.607312Ha -20.4249016Ha 1.44E-02 65.2m 1 Ef -18978.601937Ha -20.4195265Ha 1.13E-02 65.3m 2 Ef -18978.609526Ha -20.4271158Ha 2.44E-03 65.3m 3 Ef -18978.608873Ha -20.4264631Ha 1.20E-03 65.4m 4 Ef -18978.608763Ha -20.4263530Ha 7.88E-04 65.4m 5 Ef -18978.608724Ha -20.4263137Ha 4.85E-04 65.5m 6 Ef -18978.608727Ha -20.4263172Ha 9.08E-05 65.5m 7 Ef -18978.608747Ha -20.4263371Ha 3.74E-05 65.6m 8 Ef -18978.608751Ha -20.4263412Ha 1.84E-05 65.6m 9 Ef -18978.608753Ha -20.4263426Ha 1.04E-05 65.7m 10 Ef -18978.608753Ha -20.4263434Ha 6.27E-06 65.7m 11 Ef -18978.608754Ha -20.4263443Ha 2.46E-06 65.8m 12 Ef -18978.608755Ha -20.4263448Ha 1.12E-06 65.8m 13 Ef -18978.608755Ha -20.4263450Ha 6.71E-07 65.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16989Ha -4.623eV Energy of Lowest Unoccupied Molecular Orbital: -0.11163Ha -3.038eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.834993 21.204466 17.740088 -0.000798 -0.001721 -0.000247 df S 14.515097 23.053397 21.262355 -0.000495 0.001129 0.000023 df Au 15.814790 18.596371 8.760439 -0.001096 0.001387 -0.000602 df S 12.986352 18.586622 5.123517 -0.001879 -0.001926 -0.000385 df Au 18.029940 24.281915 13.278919 -0.000084 0.001881 0.000221 df Au 21.781113 26.692593 16.324673 0.003209 0.007486 -0.000056 df Au 13.755781 25.354394 10.148482 -0.004876 0.006307 -0.000651 df Au 14.655312 15.476585 13.166624 0.000380 -0.001619 -0.000789 df Au 10.718405 17.551376 16.317773 -0.008735 -0.000931 0.001514 df Au 15.949916 11.229972 10.115772 -0.002200 -0.007900 0.000400 df Au 23.311306 22.520493 13.275361 -0.000044 0.000685 0.000932 df Au 27.392468 20.305223 15.435318 -0.008380 -0.002017 0.000637 df Au 21.913815 26.930041 11.044751 -0.004321 -0.008278 -0.000850 df Au 27.060290 20.121024 10.158896 0.008859 0.001509 -0.002425 df Au 13.562128 20.969590 13.288078 0.000262 -0.000006 0.000905 df S 9.062455 15.601526 20.052956 0.000195 0.000259 -0.000167 df S 29.166276 18.926327 6.322482 0.000167 0.001215 -0.001609 df Au 23.970721 16.947745 13.319298 -0.000965 -0.002135 0.000555 df Au 21.896230 19.526658 17.729747 -0.000198 0.000683 -0.000818 df S 24.600056 20.425623 21.355785 0.001726 -0.001843 0.001293 df Au 20.102518 21.732180 8.774195 0.000746 0.000035 -0.001365 df S 21.717548 24.126874 5.207980 -0.001191 0.000025 0.002116 df Au 24.108164 12.560636 16.435099 0.004533 -0.005989 0.000031 df S 21.210919 31.229546 9.642102 -0.000261 -0.000832 -0.000689 df S 20.958699 28.955484 20.173336 -0.000488 0.000878 0.001013 df Au 19.782680 13.240768 13.293388 -0.000597 -0.000059 0.000304 df S 26.565807 12.086303 20.240355 0.000702 -0.001625 0.001476 df Au 24.328193 12.223965 11.150106 -0.005690 0.008716 0.000333 df S 28.440445 10.764136 9.708836 -0.000020 -0.000333 -0.001058 df S 31.446214 18.684287 16.857787 0.000069 0.000238 -0.001636 df Au 15.734831 10.894423 15.391445 0.002814 0.009625 0.000454 df S 12.339163 8.104128 16.705759 -0.001171 0.000839 0.000698 df S 13.815358 10.138088 6.253858 0.000332 -0.000248 -0.002494 df S 13.819897 27.724456 6.274682 0.000495 0.001102 -0.001238 df Au 17.854981 16.002259 17.660396 0.000613 0.000040 -0.000709 df S 17.400174 13.133331 21.196314 -0.000848 -0.000175 -0.000990 df Au 20.750057 16.438609 8.825757 0.000750 -0.001254 -0.001111 df S 22.112168 13.932737 5.236804 0.001765 -0.000354 0.000407 df Au 13.489834 25.650165 15.423383 0.006911 -0.004666 0.001228 df Au 10.405267 17.582319 11.043315 0.009442 -0.000667 -0.000227 df S 7.044943 14.842086 9.541885 0.000121 0.000871 -0.000487 df S 12.790198 29.910218 16.882074 -0.000045 -0.001461 -0.000055 df Au 10.655079 11.805479 18.421731 0.000338 -0.000646 -0.000742 df Au 10.388080 12.474874 7.858009 -0.000852 0.001029 0.000400 df Au 16.844599 29.503468 18.622112 0.000174 -0.000183 0.000267 df Au 17.524686 29.540824 7.886168 0.000508 -0.000174 0.000207 df Au 29.053038 15.359464 18.560605 -0.000133 0.000030 0.000324 df Au 28.816064 14.799575 7.948773 0.000052 -0.001345 0.000456 df Au 20.992274 10.108605 7.231872 0.000130 -0.001731 0.000920 df S 19.776326 6.211797 8.966441 -0.000097 0.002138 0.000574 df Au 20.885714 6.723434 13.230030 -0.001189 0.002292 -0.000543 df Au 19.688745 9.875790 19.193922 -0.000044 -0.000567 -0.000159 df S 22.133613 6.560133 17.490266 0.000879 0.001498 0.000046 df Au 25.530694 25.074941 7.335165 0.000904 0.001187 0.001652 df S 29.499996 25.967323 9.118522 -0.002524 -0.005529 0.001273 df Au 28.475860 26.659495 13.381323 -0.002207 -0.000152 0.002427 df Au 26.341591 24.040972 19.390311 0.001379 0.001849 -0.000569 df S 27.970044 27.771160 17.619042 0.000718 -0.001655 -0.002382 df Au 10.196770 21.447970 7.098223 -0.001781 0.000551 0.000762 df S 7.452481 24.465710 8.837779 0.000388 -0.001332 -0.000387 df Au 7.283475 23.235767 13.094674 0.002472 -0.000701 -0.000458 df Au 10.599406 22.716068 19.156912 -0.000361 0.000710 0.000172 df S 6.547257 22.248915 17.361456 0.000282 -0.000970 -0.000083 df Au 18.891454 18.901352 13.261216 0.000171 -0.001459 0.001859 df C 5.414243 16.197747 6.803762 0.000918 0.000165 0.000452 df C 13.015995 6.779523 6.678757 -0.000267 -0.000758 0.000835 df C 5.623915 15.484661 19.571936 -0.000367 -0.000149 -0.000491 df C 13.461728 6.225573 19.395861 0.000144 0.000201 0.000150 df C 4.580323 24.818085 18.642296 -0.001007 0.001080 -0.000065 df C 4.314811 23.772374 7.533456 0.000064 0.000143 0.000712 df C 14.655231 20.651259 2.877069 0.000108 0.001901 -0.000657 df C 14.356365 20.413199 23.505135 0.000363 -0.000881 -0.000235 df C 10.559260 29.879690 19.532088 0.000505 -0.000302 -0.000601 df C 22.567501 32.005821 19.779015 0.000035 0.000237 -0.000651 df C 23.304848 31.950028 6.978280 -0.000189 -0.000418 0.000315 df C 11.326465 30.107747 6.686551 -0.000070 0.000289 0.000553 df C 22.751934 21.681407 2.962385 -0.000622 0.001042 -0.000005 df C 30.513467 29.075719 7.855474 0.001222 0.002383 -0.000470 df C 31.169614 28.181383 18.885589 -0.000572 0.000188 -0.000904 df C 22.367184 21.845914 23.609301 -0.000918 0.002161 0.000932 df C 32.562155 20.482157 19.614776 -0.000386 -0.000041 0.000510 df C 28.392543 9.177251 19.767442 -0.000001 0.000038 -0.000706 df C 28.058244 8.611747 7.025200 -0.000219 0.000904 0.000774 df C 32.480608 19.848482 6.825879 0.000847 0.000213 0.000877 df C 19.522107 14.375292 2.963382 -0.002141 -0.001144 -0.000546 df C 21.950420 3.839743 7.650516 0.000218 0.000643 -0.000935 df C 20.828954 3.598465 18.770444 -0.000411 -0.000246 0.001290 df C 19.745907 14.326444 23.455011 0.000941 0.000853 -0.000702 df H 4.573122 14.643946 5.726097 0.000077 0.001068 0.001484 df H 6.690163 17.300430 5.607260 -0.001057 -0.000407 0.000396 df H 3.893500 17.411062 7.511455 0.000378 -0.001302 -0.001447 df H 11.952687 6.470008 8.428512 -0.000413 -0.000222 0.000450 df H 14.806345 5.735850 6.745897 0.000332 0.000363 0.000103 df H 11.899924 6.194111 5.032902 0.000863 0.000516 -0.000298 df H 4.803568 14.442491 21.163993 0.000275 0.000733 -0.000339 df H 5.142308 14.559781 17.786553 0.000076 -0.000277 0.000654 df H 4.939137 17.440063 19.564790 0.000213 -0.000561 0.000168 df H 14.799309 4.832047 18.644833 -0.000177 -0.000124 -0.000272 df H 11.839057 5.246368 20.236240 0.000577 -0.000352 -0.000466 df H 14.392874 7.422875 20.802043 -0.000704 0.000793 -0.000654 df H 4.490318 24.538723 20.695295 0.000313 -0.000544 0.000168 df H 2.686880 24.620954 17.821256 0.000002 -0.000641 0.000373 df H 5.368880 26.681181 18.215030 0.000002 -0.000090 0.000507 df H 3.735779 21.836066 7.948440 0.000555 0.001409 -0.000667 df H 4.418158 24.051263 5.483928 -0.000102 -0.000024 0.000898 df H 2.966243 25.115528 8.347168 0.000497 -0.000474 -0.001227 df H 13.478550 20.775435 1.178017 -0.000208 -0.001464 0.001378 df H 16.463267 19.744243 2.432909 -0.000455 -0.000311 0.000589 df H 14.976879 22.524140 3.691684 -0.000931 -0.000819 0.000464 df H 16.202099 20.285721 24.431577 -0.001559 0.000414 -0.000598 df H 13.912307 18.648228 22.533502 0.000088 0.002547 0.000094 df H 12.896931 20.842537 24.907458 0.000827 0.000190 -0.001256 df H 11.114150 28.509271 20.975388 0.000115 0.001052 -0.000580 df H 8.697508 29.388035 18.770391 0.000332 0.000496 0.000338 df H 10.491801 31.785681 20.340732 -0.000641 -0.000911 -0.000723 df H 22.005769 32.924901 18.014629 -0.000164 -0.000198 0.000736 df H 24.605899 31.635091 19.772851 -0.000552 0.000189 0.000330 df H 22.064801 33.193727 21.399840 0.000734 -0.000834 -0.000576 df H 22.735155 33.781628 6.195682 0.000747 -0.000593 0.000834 df H 23.208250 30.487959 5.520390 -0.000661 0.000833 0.000490 df H 25.232575 32.086498 7.719981 -0.000542 0.000211 -0.000130 df H 9.507446 29.115172 6.691704 0.000301 0.000367 0.000310 df H 11.434061 31.407821 5.076731 0.000132 -0.000920 0.000373 df H 11.560756 31.139462 8.462718 -0.000314 -0.000264 -0.000426 df H 24.373123 22.382544 1.876533 0.000821 -0.000645 0.000144 df H 21.169199 21.295130 1.676609 0.000347 -0.000008 -0.000886 df H 23.294061 19.968574 3.982217 -0.000528 0.001697 0.000620 df H 30.666591 28.873605 5.792552 -0.000071 -0.000313 -0.001783 df H 32.378066 29.508068 8.668606 0.002148 0.000454 0.000266 df H 29.157088 30.573920 8.316438 -0.001121 0.001601 -0.000349 df H 31.943699 29.928455 18.085277 -0.000611 -0.000435 0.000714 df H 32.391949 26.583571 18.423721 -0.000801 0.001252 0.001100 df H 31.012805 28.360044 20.943755 0.000294 -0.000432 -0.000586 df H 21.005160 20.369984 24.116121 0.000757 -0.000427 -0.000826 df H 21.395374 23.465754 22.767930 0.000950 -0.000353 -0.000807 df H 23.461959 22.415665 25.272038 0.000978 -0.001419 -0.001228 df H 33.088665 22.373459 18.952854 0.000232 -0.000258 0.000019 df H 34.243182 19.518937 20.354793 0.000317 0.000253 -0.000618 df H 31.111028 20.630928 21.084500 0.000023 -0.000172 0.000904 df H 29.033411 9.002150 17.813142 -0.000886 0.000067 0.001430 df H 27.154589 7.589292 20.239946 0.001594 0.001351 0.000204 df H 30.011569 9.212303 21.055889 -0.001257 -0.000479 -0.000708 df H 27.676941 6.724695 7.788389 0.000697 0.000818 -0.001146 df H 29.838493 8.562208 5.968280 -0.000667 -0.000544 0.001002 df H 26.501763 9.204843 5.801029 0.000674 -0.000091 0.000988 df H 32.535788 21.917391 6.893643 -0.000436 -0.000757 -0.000108 df H 33.566620 19.150700 5.205736 -0.000982 0.000324 0.000496 df H 33.238216 19.061317 8.582788 0.000572 -0.000013 -0.000475 df H 19.952077 13.191494 1.319640 0.001701 0.000574 0.001332 df H 19.535849 16.374783 2.420260 0.000802 -0.000092 0.000743 df H 17.693680 13.865030 3.785242 0.000463 -0.000236 0.000236 df H 21.412706 3.532519 5.671336 -0.000038 -0.000893 0.000394 df H 21.696581 2.077529 8.710604 0.000234 0.000250 -0.000646 df H 23.918845 4.454555 7.758354 -0.000677 -0.000582 -0.000624 df H 21.498877 3.427549 20.724113 0.000071 -0.000025 -0.000262 df H 21.562829 2.032882 17.629022 -0.000819 0.000521 -0.000188 df H 18.765348 3.573898 18.728827 0.001091 -0.000875 0.000488 df H 21.529717 14.781663 22.521037 -0.001669 -0.000686 0.000347 df H 20.039076 12.865274 24.890505 -0.000964 0.000480 -0.001392 df H 18.944102 16.016549 24.336013 0.000691 -0.001965 -0.000606 df binding energy -20.8103127Ha -566.27766eV -13058.929kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.8297366Ha Electrostatic = -3.2700904Ha Exchange-correlation = 7.3675597Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3839677Ha ===================== Total DFT-D energy = -18978.9927228Ha Total Energy Binding E Time Iter Ef -18978.992723Ha -20.8103127Ha 66.1m 15 Df binding energy extrapolated to T=0K -20.8103127 Ha -566.27766 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 71 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.908694 11.220920 9.387650 2 S 7.681059 12.199332 11.251554 3 Au 8.368826 9.840776 4.635825 4 S 6.872082 9.835617 2.711248 5 Au 9.541033 12.849436 7.026901 6 Au 11.526069 14.125112 8.638645 7 Au 7.279246 13.416968 5.370345 8 Au 7.755257 8.189856 6.967477 9 Au 5.671936 9.287788 8.634994 10 Au 8.440332 5.942645 5.353036 11 Au 12.335812 11.917332 7.025019 12 Au 14.495470 10.745061 8.168018 13 Au 11.596291 14.250764 5.844630 14 Au 14.319689 10.647587 5.375856 15 Au 7.176769 11.096629 7.031748 16 S 4.795645 8.255972 10.611567 17 S 15.434129 10.015381 3.345713 18 Au 12.684759 8.968360 7.048269 19 Au 11.586986 10.333062 9.382178 20 S 13.017789 10.808774 11.300995 21 Au 10.637794 11.500175 4.643104 22 S 11.492432 12.767392 2.755945 23 Au 12.757491 6.646802 8.697080 24 S 11.224335 16.525964 5.102381 25 S 11.090866 15.322582 10.675270 26 Au 10.468544 7.006713 7.034558 27 S 14.058020 6.395796 10.710735 28 Au 12.873925 6.468644 5.900382 29 S 15.050035 5.696136 5.137695 30 S 16.640620 9.887299 8.920757 31 Au 8.326514 5.765080 8.144802 32 S 6.529604 4.288520 8.840307 33 S 7.310773 5.364845 3.309399 34 S 7.313175 14.671150 3.320419 35 Au 9.448449 8.468031 9.345479 36 S 9.207776 6.949860 11.216606 37 Au 10.980457 8.698937 4.670390 38 S 11.701255 7.372887 2.771197 39 Au 7.138513 13.573483 8.161703 40 Au 5.506230 9.304162 5.843871 41 S 3.728023 7.854094 5.049348 42 S 6.768281 15.827806 8.933609 43 Au 5.638425 6.247190 9.748360 44 Au 5.497135 6.601419 4.158279 45 Au 8.913778 15.612563 9.854397 46 Au 9.273664 15.632331 4.173181 47 Au 15.374205 8.127879 9.821849 48 Au 15.248804 7.831598 4.206310 49 Au 11.108633 5.349244 3.826942 50 S 10.465181 3.287141 4.744836 51 Au 11.052244 3.557888 7.001030 52 Au 10.418835 5.226043 10.156986 53 S 11.712604 3.471473 9.255450 54 Au 13.510261 13.269087 3.881602 55 S 15.610726 13.741315 4.825314 56 Au 15.068776 14.107597 7.081091 57 Au 13.939370 12.721935 10.260911 58 S 14.801110 14.695865 9.323596 59 Au 5.395898 11.349777 3.756218 60 S 3.943683 12.946696 4.676751 61 Au 3.854249 12.295838 6.929403 62 Au 5.608964 12.020825 10.137402 63 S 3.464659 11.773619 9.187287 64 Au 9.996927 10.002165 7.017533 65 C 2.865094 8.571478 3.600396 66 C 6.887768 3.587569 3.534246 67 C 2.976048 8.194130 10.357023 68 C 7.123640 3.294432 10.263848 69 C 2.423803 13.133165 9.865078 70 C 2.283300 12.579798 3.986533 71 C 7.755214 10.928175 1.522479 72 C 7.597061 10.802199 12.438382 73 C 5.587720 15.811651 10.335936 74 C 11.942207 16.936751 10.466604 75 C 12.332394 16.907227 3.692747 76 C 5.993707 15.932333 3.538370 77 C 12.039805 11.473307 1.567627 78 C 16.147031 15.386208 4.156938 79 C 16.494249 14.912946 9.993823 80 C 11.836204 11.560360 12.493504 81 C 17.231150 10.838691 10.379692 82 C 15.024687 4.856392 10.460480 83 C 14.847783 4.557140 3.717576 84 C 17.187997 10.503364 3.612100 85 C 10.330654 7.607077 1.568154 86 C 11.615662 2.031904 4.048479 87 C 11.022208 1.904226 9.932891 88 C 10.449084 7.581228 12.411857 89 H 2.419992 7.749242 3.030120 90 H 3.540282 9.154993 2.967234 91 H 2.060352 9.213537 3.974891 92 H 6.325089 3.423781 4.460177 93 H 7.835180 3.035281 3.569775 94 H 6.297168 3.277782 2.663297 95 H 2.541939 7.642637 11.199503 96 H 2.721192 7.704704 9.412239 97 H 2.613679 9.228884 10.353241 98 H 7.831457 2.557009 9.866421 99 H 6.264959 2.776258 10.708557 100 H 7.616381 3.928016 11.007967 101 H 2.376174 12.985333 10.951479 102 H 1.421836 13.028848 9.430603 103 H 2.841089 14.119073 9.638979 104 H 1.976889 11.555149 4.206133 105 H 2.337989 12.727380 2.901970 106 H 1.569668 13.290565 4.417131 107 H 7.132541 10.993887 0.623380 108 H 8.711986 10.448203 1.287440 109 H 7.925423 11.919262 1.953555 110 H 8.573782 10.734741 12.928634 111 H 7.362076 9.868217 11.924216 112 H 6.824762 11.029395 13.180459 113 H 5.881355 15.086456 11.099697 114 H 4.602523 15.551478 9.932863 115 H 5.552022 16.820258 10.763852 116 H 11.644952 17.423107 9.532931 117 H 13.020881 16.740569 10.463342 118 H 11.676190 17.565364 11.324308 119 H 12.030926 17.876467 3.278614 120 H 12.281277 16.133533 2.921264 121 H 13.352504 16.979444 4.085238 122 H 5.031124 15.407086 3.541097 123 H 6.050644 16.620303 2.686490 124 H 6.117689 16.478294 4.478278 125 H 12.897701 11.844332 0.993018 126 H 11.202258 11.268898 0.887223 127 H 12.326686 10.566914 2.107299 128 H 16.228061 15.279254 3.065286 129 H 17.133735 15.614997 4.587229 130 H 15.429266 16.179022 4.400870 131 H 16.903878 15.837456 9.570316 132 H 17.141081 14.067420 9.749413 133 H 16.411269 15.007489 11.082958 134 H 11.115452 10.779331 12.761702 135 H 11.321944 12.417542 12.048269 136 H 12.415534 11.861859 13.373386 137 H 17.509767 11.839525 10.029418 138 H 18.120712 10.328976 10.771292 139 H 16.463247 10.917417 11.157437 140 H 15.363819 4.763732 9.426309 141 H 14.369590 4.016081 10.710518 142 H 15.881438 4.874941 11.142296 143 H 14.646007 3.558555 4.121438 144 H 15.789851 4.530925 3.158278 145 H 14.024129 4.870993 3.069772 146 H 17.217197 11.598184 3.647959 147 H 17.762690 10.134114 2.754757 148 H 17.588907 10.086815 4.541816 149 H 10.558184 6.980638 0.698323 150 H 10.337926 8.665162 1.280746 151 H 9.363092 7.337058 2.003064 152 H 11.331116 1.869329 3.001142 153 H 11.481336 1.099381 4.609453 154 H 12.657308 2.357249 4.105544 155 H 11.376716 1.813781 10.966728 156 H 11.410558 1.075755 9.328876 157 H 9.930194 1.891225 9.910868 158 H 11.393035 7.822119 11.917619 159 H 10.604222 6.808010 13.171488 160 H 10.024787 8.475593 12.878064 ---------------------------------------------------------------------- Energy is -20.810312718 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.929 4.544 Dihedral: 7 39 9 40 -7.111 -5.496 Dihedral: 40 9 31 10 6.582 5.258 Dihedral: 10 31 23 28 -7.173 -5.341 Dihedral: 28 23 12 14 6.162 4.829 Dihedral: 14 12 6 13 -6.829 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 71 -18978.9927228 -0.0010297 0.005529 0.060134 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.607391Ha -20.4249812Ha 1.45E-02 66.2m 1 Ef -18978.602420Ha -20.4200102Ha 1.13E-02 66.2m 2 Ef -18978.610044Ha -20.4276344Ha 2.46E-03 66.3m 3 Ef -18978.609413Ha -20.4270031Ha 1.26E-03 66.3m 4 Ef -18978.609297Ha -20.4268872Ha 8.47E-04 66.4m 5 Ef -18978.609248Ha -20.4268381Ha 4.94E-04 66.4m 6 Ef -18978.609249Ha -20.4268388Ha 9.12E-05 66.5m 7 Ef -18978.609269Ha -20.4268585Ha 3.75E-05 66.5m 8 Ef -18978.609273Ha -20.4268625Ha 1.84E-05 66.6m 9 Ef -18978.609274Ha -20.4268639Ha 1.06E-05 66.6m 10 Ef -18978.609275Ha -20.4268649Ha 5.84E-06 66.7m 11 Ef -18978.609276Ha -20.4268660Ha 2.40E-06 66.7m 12 Ef -18978.609277Ha -20.4268665Ha 1.01E-06 66.8m 13 Ef -18978.609277Ha -20.4268667Ha 6.06E-07 66.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16988Ha -4.623eV Energy of Lowest Unoccupied Molecular Orbital: -0.11182Ha -3.043eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.838532 21.198230 17.738389 -0.000915 -0.001436 -0.000133 df S 14.512263 23.036455 21.253446 -0.000672 0.000856 -0.000291 df Au 15.811396 18.585519 8.774582 -0.001101 0.000936 -0.000395 df S 12.991955 18.601052 5.131708 -0.002465 -0.001161 -0.000052 df Au 18.029473 24.278603 13.277927 -0.000061 0.001974 0.000062 df Au 21.782732 26.700296 16.326354 0.003249 0.007871 0.000447 df Au 13.757541 25.361748 10.145031 -0.004860 0.006569 -0.000971 df Au 14.645603 15.479542 13.167472 -0.000010 -0.001256 -0.001021 df Au 10.718159 17.552575 16.324293 -0.008621 -0.000911 0.001514 df Au 15.949663 11.229690 10.113459 -0.002319 -0.008052 -0.000110 df Au 23.318855 22.529329 13.273264 0.000385 0.000867 0.001096 df Au 27.392792 20.302787 15.423433 -0.008907 -0.002082 0.000138 df Au 21.899269 26.929217 11.043440 -0.004554 -0.008995 -0.000595 df Au 27.055568 20.115925 10.149642 0.008834 0.001357 -0.002407 df Au 13.553230 20.980549 13.298367 0.000255 0.000387 0.001305 df S 9.060739 15.589557 20.053320 -0.000614 -0.000186 -0.000243 df S 29.165856 18.912104 6.317940 0.000862 0.000879 -0.001395 df Au 23.973027 16.943365 13.315371 -0.000849 -0.001951 0.000495 df Au 21.898002 19.521759 17.715466 0.000006 0.000743 -0.000879 df S 24.588408 20.433610 21.342335 0.002181 -0.001031 0.000500 df Au 20.102315 21.723190 8.775350 0.000760 0.000084 -0.001374 df S 21.727268 24.120177 5.214971 -0.000673 0.000079 0.002230 df Au 24.114419 12.558906 16.443622 0.004753 -0.006062 0.000701 df S 21.219342 31.235703 9.631830 -0.000005 -0.000360 -0.000796 df S 20.954730 28.959011 20.169653 -0.000463 0.001083 0.000700 df Au 19.782318 13.220945 13.299241 -0.000550 -0.000206 0.000256 df S 26.574661 12.091302 20.241866 0.000596 -0.001622 0.001071 df Au 24.328403 12.217643 11.153356 -0.005749 0.008808 0.000321 df S 28.438023 10.751785 9.706453 -0.000220 -0.000833 -0.000726 df S 31.448445 18.693458 16.866786 0.000567 0.000592 -0.000768 df Au 15.716300 10.899042 15.394350 0.002458 0.009609 0.000663 df S 12.340553 8.090703 16.713404 -0.000881 0.000612 0.000651 df S 13.806211 10.146366 6.257988 -0.000192 -0.000691 -0.001987 df S 13.825590 27.727064 6.273003 0.000394 0.001489 -0.000951 df Au 17.856937 15.987973 17.650404 0.000597 -0.000588 -0.000757 df S 17.410434 13.135409 21.194945 -0.000716 -0.000289 -0.001209 df Au 20.743603 16.427990 8.841171 0.000664 -0.001378 -0.000904 df S 22.092972 13.934349 5.240956 0.001585 -0.001114 0.000841 df Au 13.497419 25.662489 15.420277 0.007018 -0.005083 0.001009 df Au 10.402490 17.586153 11.046762 0.009657 -0.000892 -0.000216 df S 7.036972 14.852226 9.540166 -0.000273 0.001108 -0.000202 df S 12.779943 29.917197 16.895359 -0.000145 -0.001171 0.000062 df Au 10.656609 11.796055 18.426758 0.000344 -0.000367 -0.000582 df Au 10.385208 12.483382 7.859973 -0.000288 0.000769 0.000040 df Au 16.836707 29.506892 18.631147 0.000229 -0.000224 0.000452 df Au 17.531369 29.544034 7.876518 0.000274 -0.000331 -0.000041 df Au 29.053563 15.370945 18.567438 -0.000200 0.000084 0.000397 df Au 28.814616 14.793561 7.948345 0.000113 -0.000507 0.000063 df Au 20.986790 10.110897 7.234738 0.000397 -0.001327 0.000919 df S 19.783705 6.206651 8.962754 -0.000283 0.002205 0.000407 df Au 20.884214 6.722844 13.230989 -0.001144 0.002376 -0.000151 df Au 19.687633 9.873187 19.184518 0.000001 -0.000988 -0.000600 df S 22.127170 6.554690 17.490665 0.000668 0.001828 -0.000005 df Au 25.532356 25.074787 7.350236 0.000492 0.001342 0.001881 df S 29.507473 25.983634 9.117614 -0.001951 -0.003442 0.000893 df Au 28.478767 26.655761 13.381474 -0.002144 -0.000732 0.001590 df Au 26.333284 24.040831 19.381661 0.001270 0.001259 -0.000562 df S 27.975188 27.772558 17.627901 0.000074 -0.001454 -0.001474 df Au 10.197286 21.450639 7.102544 -0.001830 0.000087 0.000865 df S 7.446925 24.466061 8.830071 0.001277 -0.001234 -0.000597 df Au 7.280216 23.237673 13.090690 0.002522 -0.000792 -0.000474 df Au 10.598479 22.716398 19.139843 -0.000737 0.001060 -0.000309 df S 6.543492 22.256539 17.362140 0.000809 -0.001168 0.000264 df Au 18.889380 18.898955 13.263154 0.000075 -0.001205 0.001876 df C 5.419598 16.204801 6.792060 0.001344 -0.000431 0.000757 df C 13.004384 6.792452 6.676203 0.000206 0.000333 0.000808 df C 5.627051 15.473203 19.572303 0.000961 0.000169 -0.000572 df C 13.478185 6.225265 19.404765 0.000240 0.000523 -0.000694 df C 4.596039 24.840931 18.648270 -0.001169 0.001750 0.000485 df C 4.308342 23.746449 7.527607 -0.000582 -0.000271 0.000098 df C 14.678282 20.666889 2.898798 0.000575 0.001345 -0.000054 df C 14.351756 20.390447 23.491090 -0.000214 -0.000590 -0.000329 df C 10.551284 29.866504 19.546423 0.000611 -0.000582 -0.001309 df C 22.559066 32.009911 19.778899 -0.000186 -0.000950 -0.000875 df C 23.314721 31.938741 6.966317 -0.000355 -0.000835 0.001106 df C 11.335790 30.110872 6.681571 0.000642 -0.000666 0.000633 df C 22.766653 21.670911 2.976654 -0.001081 0.001079 0.000978 df C 30.488592 29.087579 7.852754 0.000572 0.001961 -0.000488 df C 31.184178 28.156851 18.888362 0.000164 0.000059 -0.000415 df C 22.341719 21.850144 23.589181 -0.001633 0.001652 0.000782 df C 32.550498 20.490288 19.621789 -0.001038 -0.000590 -0.000774 df C 28.413436 9.189249 19.770307 0.000020 0.001047 -0.000441 df C 28.050760 8.612076 7.012439 0.000209 0.001412 0.000993 df C 32.475679 19.831980 6.821691 -0.000872 -0.000022 0.000842 df C 19.492470 14.391657 2.979014 -0.002421 -0.000260 -0.000327 df C 21.978502 3.844977 7.656234 0.000956 0.000101 -0.000752 df C 20.804538 3.598810 18.769194 -0.000832 -0.000625 0.001121 df C 19.764351 14.336131 23.444134 0.001171 0.000311 -0.000642 df H 4.567064 14.651064 5.718397 -0.000268 0.000405 0.000971 df H 6.706792 17.295916 5.591395 -0.000249 0.000137 -0.000271 df H 3.905817 17.432339 7.499060 -0.000354 -0.000720 -0.000733 df H 11.958077 6.478494 8.437518 -0.000765 -0.000195 0.000987 df H 14.794545 5.742723 6.720754 0.001059 0.000069 0.000194 df H 11.865411 6.217491 5.038852 0.000213 0.000452 -0.001041 df H 4.811711 14.406281 21.154863 0.000089 -0.000006 0.000472 df H 5.145248 14.563227 17.776454 -0.000027 -0.000799 -0.000025 df H 4.936274 17.429827 19.588139 -0.000031 0.000517 0.000190 df H 14.803308 4.820323 18.649098 0.000172 -0.000438 -0.000605 df H 11.857835 5.258350 20.270683 -0.000055 -0.000628 0.000052 df H 14.426905 7.427386 20.798273 -0.000482 0.001224 -0.000078 df H 4.491714 24.548916 20.696863 0.000096 -0.000581 -0.000513 df H 2.703932 24.669606 17.819827 0.000086 -0.000743 0.000678 df H 5.413288 26.693677 18.235185 0.000185 -0.000444 0.000550 df H 3.761202 21.797633 7.933013 0.000817 0.000824 -0.000397 df H 4.405712 24.045157 5.480930 -0.000096 0.000288 0.001054 df H 2.946381 25.071357 8.351906 0.000268 0.000034 -0.001276 df H 13.488010 20.820011 1.206500 -0.001134 -0.001689 0.000370 df H 16.474288 19.743681 2.429415 0.000230 -0.000533 0.000184 df H 15.025847 22.528001 3.736529 -0.000671 -0.000041 0.001223 df H 16.204076 20.251374 24.410803 -0.000431 0.000217 -0.000100 df H 13.901767 18.629772 22.509480 0.000247 0.001890 -0.000614 df H 12.898477 20.826347 24.900499 0.000392 0.000691 -0.000745 df H 11.104937 28.479609 20.977782 0.000431 0.000542 -0.000003 df H 8.685261 29.387979 18.781337 -0.000292 0.000170 0.000018 df H 10.495059 31.767466 20.374434 -0.000447 0.000011 -0.000381 df H 22.010099 32.923252 18.003854 -0.000625 0.000307 -0.000174 df H 24.602116 31.646843 19.798859 0.000638 -0.000037 0.000532 df H 22.029153 33.202737 21.391630 0.000201 -0.000301 0.000297 df H 22.737976 33.761892 6.163502 0.000471 -0.000007 0.000479 df H 23.227247 30.463469 5.518262 -0.000770 0.000466 -0.000069 df H 25.241797 32.092081 7.710457 -0.000033 0.000258 0.000095 df H 9.510671 29.123675 6.663126 -0.000611 -0.000117 0.000352 df H 11.465321 31.425612 5.080703 0.000370 -0.000250 -0.000588 df H 11.558674 31.128825 8.470281 -0.000107 0.000084 0.000385 df H 24.366370 22.387457 1.861896 0.001582 -0.000080 -0.000718 df H 21.175815 21.247176 1.707205 -0.000276 -0.000409 -0.001722 df H 23.344302 19.975627 4.008872 -0.000433 0.001483 0.001137 df H 30.657691 28.886468 5.795248 0.000017 0.000081 -0.000258 df H 32.341842 29.551101 8.668149 0.001496 0.000197 -0.000387 df H 29.109853 30.563085 8.296932 -0.000383 0.000168 -0.000857 df H 31.976912 29.890545 18.076687 -0.000638 -0.000176 0.000806 df H 32.382326 26.538670 18.435622 -0.000922 0.001058 0.001064 df H 31.029029 28.352986 20.943663 0.000200 -0.000324 -0.001080 df H 20.998594 20.364148 24.123112 0.000331 -0.000710 -0.000497 df H 21.350571 23.448624 22.724850 0.000825 0.000149 -0.001429 df H 23.441820 22.451745 25.240771 0.001714 -0.001399 -0.000496 df H 33.091341 22.378957 18.959636 0.000234 0.000161 -0.000134 df H 34.223334 19.520398 20.377836 0.000842 -0.000188 -0.000321 df H 31.092410 20.651136 21.085507 -0.000269 -0.000108 0.001336 df H 29.076210 9.028946 17.817751 -0.000314 0.000175 -0.000007 df H 27.164385 7.597604 20.222675 0.000212 0.000285 0.000756 df H 30.021960 9.221063 21.077002 -0.000259 -0.000319 -0.000019 df H 27.651523 6.724635 7.773105 0.000501 -0.000015 -0.000494 df H 29.833892 8.549217 5.956127 0.000017 -0.000721 0.000389 df H 26.499087 9.224730 5.787649 -0.000024 0.000492 0.000555 df H 32.537878 21.904852 6.867437 -0.000414 0.000483 -0.000091 df H 33.567261 19.110073 5.211138 -0.000391 -0.000363 -0.000393 df H 33.229318 19.060034 8.590774 0.000960 -0.000558 0.000347 df H 19.899901 13.180548 1.346455 0.002281 0.000021 0.000717 df H 19.528404 16.385199 2.410095 0.000768 0.000422 0.000267 df H 17.664774 13.911681 3.825283 0.000011 -0.000470 0.000909 df H 21.470126 3.559777 5.666452 0.000041 -0.000815 0.000489 df H 21.699701 2.072943 8.692888 -0.000175 0.000278 -0.000708 df H 23.942963 4.463152 7.799192 -0.000844 -0.000298 -0.000875 df H 21.438742 3.443149 20.736511 0.000035 -0.000142 -0.000243 df H 21.565392 2.027581 17.653421 -0.000443 0.000515 -0.000061 df H 18.742278 3.579102 18.692872 0.001111 -0.000414 0.000613 df H 21.548341 14.778449 22.499822 -0.001171 -0.000276 -0.000316 df H 20.044707 12.879337 24.888111 -0.001371 -0.000002 -0.001136 df H 18.972292 16.039651 24.316153 0.000372 -0.000946 -0.000079 df binding energy -20.8111159Ha -566.29952eV -13059.433kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.9372992Ha Electrostatic = -3.1585674Ha Exchange-correlation = 7.3630777Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3842492Ha ===================== Total DFT-D energy = -18978.9935259Ha Total Energy Binding E Time Iter Ef -18978.993526Ha -20.8111159Ha 67.0m 15 Df binding energy extrapolated to T=0K -20.8111159 Ha -566.29952 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 72 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.910568 11.217620 9.386751 2 S 7.679559 12.190367 11.246839 3 Au 8.367030 9.835033 4.643309 4 S 6.875047 9.843253 2.715583 5 Au 9.540786 12.847683 7.026377 6 Au 11.526925 14.129188 8.639534 7 Au 7.280177 13.420859 5.368519 8 Au 7.750119 8.191421 6.967926 9 Au 5.671806 9.288423 8.638444 10 Au 8.440198 5.942496 5.351812 11 Au 12.339807 11.922007 7.023909 12 Au 14.495641 10.743772 8.161729 13 Au 11.588594 14.250328 5.843937 14 Au 14.317190 10.644889 5.370959 15 Au 7.172060 11.102429 7.037193 16 S 4.794736 8.249638 10.611760 17 S 15.433906 10.007855 3.343310 18 Au 12.685980 8.966043 7.046191 19 Au 11.587924 10.330470 9.374621 20 S 13.011625 10.813001 11.293877 21 Au 10.637687 11.495417 4.643715 22 S 11.497575 12.763848 2.759644 23 Au 12.760801 6.645887 8.701590 24 S 11.228792 16.529222 5.096945 25 S 11.088766 15.324449 10.673321 26 Au 10.468352 6.996223 7.037655 27 S 14.062705 6.398442 10.711534 28 Au 12.874036 6.465298 5.902102 29 S 15.048754 5.689600 5.136433 30 S 16.641800 9.892152 8.925519 31 Au 8.316708 5.767524 8.146339 32 S 6.530339 4.281416 8.844352 33 S 7.305932 5.369226 3.311584 34 S 7.316187 14.672530 3.319530 35 Au 9.449484 8.460471 9.340191 36 S 9.213205 6.950959 11.215882 37 Au 10.977042 8.693318 4.678546 38 S 11.691097 7.373740 2.773394 39 Au 7.142526 13.580004 8.160059 40 Au 5.504761 9.306191 5.845695 41 S 3.723805 7.859459 5.048439 42 S 6.762855 15.831499 8.940639 43 Au 5.639235 6.242203 9.751020 44 Au 5.495616 6.605922 4.159319 45 Au 8.909602 15.614375 9.859179 46 Au 9.277201 15.634030 4.168074 47 Au 15.374483 8.133954 9.825465 48 Au 15.248038 7.828416 4.206083 49 Au 11.105731 5.350456 3.828458 50 S 10.469086 3.284418 4.742885 51 Au 11.051450 3.557576 7.001538 52 Au 10.418247 5.224666 10.152010 53 S 11.709194 3.468592 9.255661 54 Au 13.511141 13.269006 3.889578 55 S 15.614682 13.749947 4.824834 56 Au 15.070314 14.105621 7.081171 57 Au 13.934974 12.721860 10.256333 58 S 14.803832 14.696605 9.328283 59 Au 5.396172 11.351189 3.758504 60 S 3.940743 12.946882 4.672672 61 Au 3.852524 12.296847 6.927295 62 Au 5.608474 12.021000 10.128369 63 S 3.462667 11.777653 9.187649 64 Au 9.995830 10.000897 7.018559 65 C 2.867928 8.575211 3.594203 66 C 6.881624 3.594411 3.532894 67 C 2.977707 8.188066 10.357217 68 C 7.132348 3.294268 10.268559 69 C 2.432119 13.145254 9.868240 70 C 2.279876 12.566080 3.983438 71 C 7.767412 10.936446 1.533978 72 C 7.594622 10.790160 12.430950 73 C 5.583499 15.804673 10.343522 74 C 11.937744 16.938915 10.466543 75 C 12.337619 16.901254 3.686416 76 C 5.998642 15.933987 3.535735 77 C 12.047594 11.467752 1.575178 78 C 16.133868 15.392484 4.155498 79 C 16.501956 14.899964 9.995290 80 C 11.822728 11.562598 12.482857 81 C 17.224982 10.842993 10.383403 82 C 15.035743 4.862741 10.461996 83 C 14.843823 4.557314 3.710823 84 C 17.185389 10.494632 3.609883 85 C 10.314971 7.615737 1.576426 86 C 11.630522 2.034674 4.051505 87 C 11.009287 1.904408 9.932230 88 C 10.458844 7.586354 12.406101 89 H 2.416786 7.753009 3.026045 90 H 3.549082 9.152604 2.958839 91 H 2.066869 9.224797 3.968332 92 H 6.327942 3.428271 4.464942 93 H 7.828936 3.038918 3.556470 94 H 6.278905 3.290155 2.666446 95 H 2.546248 7.623475 11.194672 96 H 2.722748 7.706528 9.406894 97 H 2.612164 9.223467 10.365597 98 H 7.833573 2.550805 9.868677 99 H 6.274896 2.782599 10.726784 100 H 7.634389 3.930403 11.005972 101 H 2.376913 12.990727 10.952308 102 H 1.430859 13.054593 9.429846 103 H 2.864589 14.125685 9.649644 104 H 1.990342 11.534810 4.197970 105 H 2.331402 12.724149 2.900383 106 H 1.559158 13.267191 4.419639 107 H 7.137547 11.017475 0.638452 108 H 8.717818 10.447906 1.285591 109 H 7.951336 11.921305 1.977286 110 H 8.574828 10.716566 12.917640 111 H 7.356498 9.858451 11.911504 112 H 6.825580 11.020828 13.176777 113 H 5.876479 15.070760 11.100964 114 H 4.596042 15.551449 9.938655 115 H 5.553746 16.810619 10.781686 116 H 11.647243 17.422235 9.527229 117 H 13.018879 16.746788 10.477105 118 H 11.657326 17.570132 11.319963 119 H 12.032419 17.866024 3.261585 120 H 12.291330 16.120574 2.920139 121 H 13.357384 16.982398 4.080198 122 H 5.032830 15.411585 3.525974 123 H 6.067186 16.629717 2.688592 124 H 6.116587 16.472665 4.482280 125 H 12.894128 11.846932 0.985273 126 H 11.205759 11.243521 0.903414 127 H 12.353273 10.570647 2.121404 128 H 16.223351 15.286061 3.066713 129 H 17.114566 15.637769 4.586987 130 H 15.404271 16.173288 4.390548 131 H 16.921453 15.817395 9.565771 132 H 17.135989 14.043659 9.755711 133 H 16.419855 15.003754 11.082909 134 H 11.111977 10.776243 12.765401 135 H 11.298236 12.408478 12.025473 136 H 12.404877 11.880952 13.356841 137 H 17.511184 11.842434 10.033007 138 H 18.110209 10.329750 10.783486 139 H 16.453395 10.928110 11.157970 140 H 15.386468 4.777912 9.428748 141 H 14.374773 4.020479 10.701379 142 H 15.886937 4.879577 11.153469 143 H 14.632556 3.558523 4.113350 144 H 15.787416 4.524051 3.151847 145 H 14.022713 4.881517 3.062692 146 H 17.218304 11.591548 3.634091 147 H 17.763029 10.112615 2.757615 148 H 17.584198 10.086136 4.546042 149 H 10.530574 6.974846 0.712513 150 H 10.333987 8.670674 1.275367 151 H 9.347796 7.361745 2.024253 152 H 11.361502 1.883753 2.998558 153 H 11.482987 1.096954 4.600078 154 H 12.670070 2.361799 4.127155 155 H 11.344894 1.822036 10.973289 156 H 11.411914 1.072950 9.341788 157 H 9.917987 1.893979 9.891842 158 H 11.402891 7.820419 11.906393 159 H 10.607202 6.815452 13.170221 160 H 10.039705 8.487818 12.867554 ---------------------------------------------------------------------- Energy is -20.811115859 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.904 4.544 Dihedral: 7 39 9 40 -7.102 -5.496 Dihedral: 40 9 31 10 6.710 5.258 Dihedral: 10 31 23 28 -7.113 -5.341 Dihedral: 28 23 12 14 6.159 4.829 Dihedral: 14 12 6 13 -6.697 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 72 -18978.9935259 -0.0008031 0.003442 0.044875 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.608744Ha -20.4263335Ha 1.44E-02 67.1m 1 Ef -18978.602873Ha -20.4204634Ha 1.13E-02 67.2m 2 Ef -18978.610473Ha -20.4280631Ha 2.45E-03 67.2m 3 Ef -18978.609834Ha -20.4274239Ha 1.21E-03 67.3m 4 Ef -18978.609713Ha -20.4273026Ha 7.66E-04 67.3m 5 Ef -18978.609676Ha -20.4272657Ha 4.61E-04 67.4m 6 Ef -18978.609680Ha -20.4272702Ha 9.15E-05 67.4m 7 Ef -18978.609701Ha -20.4272910Ha 3.74E-05 67.5m 8 Ef -18978.609705Ha -20.4272948Ha 1.82E-05 67.5m 9 Ef -18978.609706Ha -20.4272962Ha 1.04E-05 67.5m 10 Ef -18978.609708Ha -20.4272976Ha 5.10E-06 67.6m 11 Ef -18978.609709Ha -20.4272985Ha 2.26E-06 67.6m 12 Ef -18978.609709Ha -20.4272991Ha 9.68E-07 67.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16981Ha -4.621eV Energy of Lowest Unoccupied Molecular Orbital: -0.11194Ha -3.046eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.833119 21.185558 17.737005 -0.000998 -0.001224 0.000082 df S 14.506442 23.010294 21.248607 -0.000694 0.000297 -0.000470 df Au 15.816317 18.589859 8.788271 -0.000677 0.000575 -0.000048 df S 13.010190 18.626734 5.139180 -0.002509 0.000337 -0.000080 df Au 18.027958 24.271211 13.275926 -0.000093 0.001687 -0.000085 df Au 21.782805 26.707393 16.326749 0.003256 0.008325 0.001172 df Au 13.756339 25.364827 10.140055 -0.004877 0.006803 -0.001454 df Au 14.638550 15.487395 13.168925 -0.000454 -0.000609 -0.001205 df Au 10.716182 17.553369 16.328405 -0.008489 -0.000812 0.001456 df Au 15.946764 11.228532 10.110992 -0.002598 -0.008336 -0.001131 df Au 23.328790 22.538134 13.272376 0.000818 0.000908 0.001132 df Au 27.392593 20.299512 15.419833 -0.009377 -0.002189 -0.000363 df Au 21.887689 26.925559 11.037495 -0.004662 -0.009493 -0.000465 df Au 27.052103 20.111267 10.147833 0.008626 0.001164 -0.002098 df Au 13.539226 20.989317 13.304654 0.000123 0.000708 0.001615 df S 9.057615 15.579426 20.054097 -0.001205 -0.000742 -0.000185 df S 29.166521 18.901686 6.318029 0.001380 0.000054 -0.001059 df Au 23.974884 16.944921 13.311383 -0.000603 -0.001210 0.000390 df Au 21.891882 19.524783 17.703815 0.000193 0.000846 -0.000727 df S 24.563022 20.450608 21.329055 0.002002 0.000497 -0.000238 df Au 20.113944 21.717483 8.776929 0.000616 -0.000394 -0.000985 df S 21.746001 24.113237 5.208956 0.000171 0.000243 0.001778 df Au 24.121968 12.554415 16.448738 0.005152 -0.006341 0.001750 df S 21.225556 31.240325 9.626332 0.000181 0.000106 -0.000623 df S 20.952969 28.961089 20.164026 -0.000415 0.000928 0.000346 df Au 19.784134 13.202980 13.300501 -0.000484 -0.000358 0.000169 df S 26.584219 12.098394 20.237564 0.000276 -0.000977 0.000522 df Au 24.328723 12.214357 11.148038 -0.005705 0.008557 -0.000021 df S 28.438722 10.746712 9.705463 -0.000331 -0.000978 0.000061 df S 31.451339 18.699326 16.874530 0.000888 0.000757 0.000353 df Au 15.703889 10.907146 15.402824 0.002075 0.009396 0.001073 df S 12.345638 8.081678 16.718226 -0.000409 0.000190 0.000513 df S 13.800638 10.149205 6.265048 -0.000808 -0.000840 -0.001018 df S 13.828398 27.729846 6.273837 0.000382 0.001551 -0.000597 df Au 17.866328 15.970348 17.642002 0.000660 -0.001215 -0.000677 df S 17.432164 13.137189 21.198588 -0.000255 -0.000194 -0.001151 df Au 20.729500 16.421092 8.857234 0.000228 -0.001160 -0.000447 df S 22.062223 13.939595 5.243645 0.000518 -0.001872 0.000808 df Au 13.502646 25.666897 15.419480 0.007096 -0.005787 0.000722 df Au 10.400251 17.588574 11.045280 0.009974 -0.000864 -0.000119 df S 7.033058 14.850952 9.538503 -0.000586 0.000973 0.000337 df S 12.773778 29.922735 16.904241 -0.000115 -0.000605 0.000161 df Au 10.654656 11.788983 18.432866 0.000128 0.000163 -0.000230 df Au 10.384628 12.481852 7.857541 0.000545 0.000198 -0.000486 df Au 16.830845 29.512895 18.638379 0.000182 -0.000142 0.000626 df Au 17.533967 29.551185 7.868263 -0.000053 -0.000378 -0.000366 df Au 29.060442 15.377855 18.570758 -0.000173 0.000146 0.000432 df Au 28.818236 14.793215 7.945222 0.000292 0.000727 -0.000521 df Au 20.974846 10.114743 7.230154 0.000623 -0.000366 0.000579 df S 19.794087 6.197139 8.957400 -0.000270 0.001550 -0.000115 df Au 20.884911 6.717186 13.231560 -0.000994 0.002443 0.000463 df Au 19.696180 9.869431 19.182511 0.000086 -0.001205 -0.000888 df S 22.119656 6.542986 17.489625 0.000220 0.001601 0.000114 df Au 25.539149 25.070063 7.353634 -0.000348 0.001068 0.001773 df S 29.517610 26.009334 9.115416 -0.000608 0.000683 0.000195 df Au 28.486537 26.654570 13.379345 -0.001844 -0.001572 0.000104 df Au 26.317278 24.044590 19.380113 0.000708 0.000109 -0.000178 df S 27.981928 27.776470 17.640133 -0.000483 -0.000702 -0.000014 df Au 10.204286 21.459066 7.099589 -0.001374 -0.000636 0.000537 df S 7.439224 24.467519 8.823196 0.001735 -0.000728 -0.000639 df Au 7.272977 23.240825 13.087273 0.002460 -0.000955 -0.000351 df Au 10.593360 22.708886 19.131572 -0.001063 0.001181 -0.000664 df S 6.538008 22.267866 17.362206 0.000978 -0.000736 0.000635 df Au 18.887387 18.901359 13.262476 -0.000049 -0.000691 0.001409 df C 5.421579 16.207730 6.785461 0.001337 -0.000662 0.000758 df C 12.997718 6.799311 6.673665 0.000515 0.001021 0.000589 df C 5.627558 15.468172 19.572610 0.001695 0.000485 -0.000418 df C 13.486500 6.223006 19.410729 0.000169 0.000794 -0.000971 df C 4.602538 24.856404 18.651122 -0.001211 0.002437 0.000374 df C 4.298403 23.731353 7.523684 -0.001670 -0.000900 0.000071 df C 14.701674 20.678515 2.905794 0.000318 0.001372 0.000635 df C 14.353239 20.369622 23.491370 -0.000308 -0.000160 -0.000627 df C 10.545899 29.860079 19.556653 0.000571 -0.000575 -0.001321 df C 22.556292 32.012748 19.778730 -0.000074 -0.001486 -0.000709 df C 23.320829 31.933729 6.958030 -0.000527 -0.000917 0.001375 df C 11.338914 30.113155 6.677417 0.000758 -0.001145 0.000435 df C 22.775205 21.655843 2.977214 -0.001253 -0.000070 0.001469 df C 30.475040 29.094779 7.853033 -0.000172 0.001300 0.000513 df C 31.199868 28.144498 18.890800 0.001487 -0.000075 -0.000469 df C 22.317895 21.851315 23.582869 -0.001584 0.001810 0.000618 df C 32.544694 20.494931 19.624953 -0.001385 -0.001019 -0.001654 df C 28.425092 9.193277 19.771448 0.000136 0.001388 -0.000354 df C 28.047516 8.610273 7.004317 0.000268 0.001329 0.000817 df C 32.472284 19.823593 6.819033 -0.001969 -0.000252 0.000510 df C 19.470382 14.408007 2.980556 -0.002550 -0.000263 -0.000153 df C 21.998944 3.840960 7.660110 0.002138 -0.000493 -0.001243 df C 20.789109 3.593089 18.767013 -0.001419 -0.001032 0.001131 df C 19.778444 14.348678 23.448423 0.001003 0.000171 -0.000843 df H 4.562819 14.655782 5.709600 -0.000497 -0.000252 0.000432 df H 6.717345 17.294298 5.585314 0.000414 0.000543 -0.000792 df H 3.914456 17.443289 7.499381 -0.000823 -0.000222 -0.000068 df H 11.961654 6.479444 8.439444 -0.000699 -0.000204 0.000814 df H 14.785784 5.745051 6.705847 0.001132 0.000049 0.000365 df H 11.844193 6.232160 5.043351 -0.000077 0.000518 -0.000991 df H 4.816634 14.386191 21.148602 0.000229 -0.000448 0.000674 df H 5.142571 14.567402 17.771504 -0.000168 -0.001048 -0.000319 df H 4.935540 17.425771 19.600800 -0.000126 0.001045 0.000092 df H 14.803982 4.810423 18.654884 0.000344 -0.000466 -0.000716 df H 11.866003 5.267277 20.289576 -0.000088 -0.000474 0.000270 df H 14.444786 7.423504 20.798672 -0.000608 0.001001 -0.000020 df H 4.487512 24.559176 20.696338 -0.000093 -0.000427 -0.001236 df H 2.713818 24.698115 17.819721 0.000975 -0.000734 0.001239 df H 5.429818 26.702765 18.247879 -0.000267 -0.001584 0.000819 df H 3.766803 21.778291 7.925079 0.000998 0.000966 -0.000328 df H 4.391263 24.042188 5.478408 -0.000056 0.000552 0.001013 df H 2.934960 25.048329 8.355702 0.000626 0.000023 -0.001442 df H 13.498564 20.843593 1.224017 -0.001191 -0.001892 0.000633 df H 16.488117 19.745063 2.415415 0.000625 -0.000430 -0.000146 df H 15.070722 22.534025 3.742205 -0.000696 -0.000709 0.000940 df H 16.212592 20.234197 24.402262 0.000333 0.000081 0.000007 df H 13.905803 18.603319 22.514583 0.000407 0.001290 -0.000981 df H 12.903850 20.811089 24.906877 -0.000264 0.001105 -0.000114 df H 11.099037 28.464367 20.981091 0.000530 0.000295 0.000234 df H 8.676744 29.388066 18.790513 -0.000827 -0.000181 -0.000232 df H 10.501364 31.758788 20.392338 -0.000056 0.000394 -0.000377 df H 22.016857 32.926024 17.998408 -0.000824 0.000707 -0.000700 df H 24.601514 31.653528 19.813344 0.001251 -0.000183 0.000493 df H 22.006793 33.205467 21.386405 -0.000259 -0.000161 0.000573 df H 22.735934 33.750381 6.144201 0.000201 0.000195 0.000334 df H 23.240505 30.450598 5.515809 -0.000758 0.000269 -0.000441 df H 25.248231 32.097857 7.702764 0.000433 0.000213 0.000267 df H 9.511634 29.128444 6.645638 -0.000903 -0.000284 0.000443 df H 11.483171 31.435306 5.082480 0.000563 -0.000011 -0.000856 df H 11.553046 31.124944 8.472330 -0.000025 0.000297 0.000751 df H 24.354670 22.377788 1.836111 0.001395 0.000235 -0.001154 df H 21.174513 21.215674 1.728902 0.000334 -0.000249 -0.001451 df H 23.369699 19.973659 4.015641 -0.000956 0.002309 0.000860 df H 30.655365 28.900675 5.801256 0.000006 0.000605 0.001721 df H 32.316881 29.575232 8.665435 -0.000796 -0.000521 -0.001603 df H 29.092314 30.556990 8.284581 0.001760 -0.002358 -0.001654 df H 31.997119 29.869948 18.070252 -0.000927 -0.000526 0.001029 df H 32.385458 26.518188 18.442093 -0.001179 0.001441 0.001121 df H 31.045548 28.352702 20.943951 -0.000055 -0.000228 -0.001444 df H 20.987587 20.361195 24.139325 -0.000075 -0.000577 -0.000200 df H 21.309533 23.437125 22.721322 0.001286 -0.000511 -0.001041 df H 23.426865 22.468248 25.220826 0.001529 -0.001642 -0.001063 df H 33.092353 22.381969 18.963398 0.000063 0.000244 -0.000156 df H 34.210314 19.520012 20.391078 0.000740 -0.000417 -0.000239 df H 31.084177 20.663170 21.084766 -0.000051 -0.000115 0.001261 df H 29.102132 9.037459 17.820625 0.000154 0.000216 -0.000858 df H 27.162076 7.605025 20.212663 -0.000862 -0.000426 0.001046 df H 30.028313 9.221129 21.088782 0.000618 -0.000203 0.000414 df H 27.638224 6.724640 7.768880 0.000334 -0.000504 0.000047 df H 29.831173 8.540225 5.944929 0.000616 -0.000778 -0.000223 df H 26.497243 9.234298 5.780976 -0.000391 0.000882 0.000251 df H 32.538653 21.898813 6.853126 -0.000327 0.001236 0.000057 df H 33.566690 19.086638 5.215255 -0.000155 -0.000781 -0.000675 df H 33.226054 19.062351 8.594631 0.001187 -0.000803 0.000735 df H 19.869521 13.178823 1.362726 0.002285 0.000420 0.001523 df H 19.518505 16.394953 2.390108 0.000458 0.000349 -0.000103 df H 17.640645 13.948802 3.827022 0.000957 -0.000286 0.000486 df H 21.503979 3.575186 5.668976 0.000224 -0.000338 0.001990 df H 21.701935 2.064665 8.680805 -0.000441 0.000703 -0.000985 df H 23.959701 4.455215 7.820276 -0.001962 -0.000549 -0.001212 df H 21.402492 3.453327 20.739163 -0.000275 -0.000030 -0.001258 df H 21.568279 2.017935 17.672486 -0.000369 0.000851 0.000381 df H 18.730413 3.572455 18.674440 0.002083 -0.000147 0.000903 df H 21.566250 14.791527 22.508722 -0.000861 0.000065 -0.000523 df H 20.049758 12.893867 24.898513 -0.001561 -0.000630 -0.000807 df H 18.982307 16.057860 24.310185 0.000217 -0.000284 0.000046 df binding energy -20.8115982Ha -566.31264eV -13059.736kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.9698624Ha Electrostatic = -3.1303534Ha Exchange-correlation = 7.3669943Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3842991Ha ===================== Total DFT-D energy = -18978.9940082Ha Total Energy Binding E Time Iter Ef -18978.994008Ha -20.8115982Ha 67.9m 14 Df binding energy extrapolated to T=0K -20.8115982 Ha -566.31264 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 73 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.907703 11.210915 9.386019 2 S 7.676478 12.176523 11.244278 3 Au 8.369635 9.837330 4.650553 4 S 6.884696 9.856843 2.719537 5 Au 9.539984 12.843772 7.025317 6 Au 11.526964 14.132944 8.639743 7 Au 7.279541 13.422488 5.365886 8 Au 7.746387 8.195577 6.968695 9 Au 5.670759 9.288843 8.640620 10 Au 8.438664 5.941883 5.350507 11 Au 12.345064 11.926667 7.023439 12 Au 14.495536 10.742039 8.159824 13 Au 11.582466 14.248392 5.840791 14 Au 14.315357 10.642424 5.370002 15 Au 7.164650 11.107068 7.040520 16 S 4.793084 8.244277 10.612171 17 S 15.434258 10.002342 3.343357 18 Au 12.686962 8.966866 7.044081 19 Au 11.584685 10.332070 9.368455 20 S 12.998191 10.821996 11.286850 21 Au 10.643841 11.492397 4.644551 22 S 11.507488 12.760176 2.756461 23 Au 12.764796 6.643510 8.704297 24 S 11.232081 16.531668 5.094035 25 S 11.087834 15.325548 10.670343 26 Au 10.469313 6.986716 7.038322 27 S 14.067763 6.402194 10.709257 28 Au 12.874206 6.463559 5.899288 29 S 15.049123 5.686915 5.135910 30 S 16.643332 9.895257 8.929617 31 Au 8.310140 5.771813 8.150824 32 S 6.533030 4.276640 8.846904 33 S 7.302983 5.370728 3.315321 34 S 7.317673 14.674002 3.319972 35 Au 9.454454 8.451144 9.335746 36 S 9.224704 6.951901 11.217810 37 Au 10.969579 8.689667 4.687046 38 S 11.674826 7.376516 2.774817 39 Au 7.145292 13.582337 8.159637 40 Au 5.503576 9.307473 5.844910 41 S 3.721734 7.858786 5.047558 42 S 6.759592 15.834430 8.945339 43 Au 5.638201 6.238461 9.754253 44 Au 5.495308 6.605112 4.158031 45 Au 8.906500 15.617551 9.863005 46 Au 9.278576 15.637814 4.163705 47 Au 15.378124 8.137610 9.827222 48 Au 15.249954 7.828232 4.204431 49 Au 11.099410 5.352492 3.826033 50 S 10.474580 3.279385 4.740052 51 Au 11.051819 3.554582 7.001840 52 Au 10.422769 5.222678 10.150948 53 S 11.705218 3.462399 9.255111 54 Au 13.514736 13.266506 3.891375 55 S 15.620046 13.763547 4.823671 56 Au 15.074426 14.104991 7.080045 57 Au 13.926504 12.723849 10.255514 58 S 14.807398 14.698675 9.334756 59 Au 5.399876 11.355649 3.756941 60 S 3.936668 12.947653 4.669034 61 Au 3.848694 12.298515 6.925487 62 Au 5.605765 12.017025 10.123992 63 S 3.459765 11.783647 9.187684 64 Au 9.994775 10.002168 7.018200 65 C 2.868976 8.576761 3.590711 66 C 6.878096 3.598040 3.531551 67 C 2.977976 8.185404 10.357379 68 C 7.136748 3.293073 10.271715 69 C 2.435558 13.153443 9.869749 70 C 2.274617 12.558091 3.981362 71 C 7.779791 10.942599 1.537680 72 C 7.595407 10.779140 12.431098 73 C 5.580649 15.801273 10.348935 74 C 11.936275 16.940416 10.466453 75 C 12.340851 16.898602 3.682031 76 C 6.000295 15.935195 3.533537 77 C 12.052119 11.459778 1.575474 78 C 16.126697 15.396294 4.155646 79 C 16.510259 14.893427 9.996581 80 C 11.810122 11.563218 12.479517 81 C 17.221910 10.845450 10.385078 82 C 15.041911 4.864873 10.462599 83 C 14.842106 4.556360 3.706525 84 C 17.183593 10.490194 3.608477 85 C 10.303282 7.624389 1.577242 86 C 11.641340 2.032549 4.053555 87 C 11.001123 1.901381 9.931075 88 C 10.466302 7.592994 12.408371 89 H 2.414540 7.755506 3.021390 90 H 3.554666 9.151748 2.955621 91 H 2.071441 9.230591 3.968501 92 H 6.329835 3.428774 4.465962 93 H 7.824300 3.040150 3.548581 94 H 6.267677 3.297917 2.668826 95 H 2.548853 7.612845 11.191358 96 H 2.721332 7.708737 9.404275 97 H 2.611775 9.221321 10.372297 98 H 7.833930 2.545566 9.871739 99 H 6.279218 2.787323 10.736781 100 H 7.643852 3.928349 11.006183 101 H 2.374689 12.996156 10.952030 102 H 1.436091 13.069680 9.429790 103 H 2.873336 14.130495 9.656362 104 H 1.993307 11.524575 4.193771 105 H 2.323756 12.722578 2.899049 106 H 1.553114 13.255005 4.421647 107 H 7.143132 11.029954 0.647722 108 H 8.725136 10.448637 1.278183 109 H 7.975083 11.924492 1.980290 110 H 8.579334 10.707476 12.913121 111 H 7.358634 9.844452 11.914204 112 H 6.828424 11.012754 13.180151 113 H 5.873357 15.062694 11.102715 114 H 4.591535 15.551495 9.943511 115 H 5.557082 16.806027 10.791160 116 H 11.650819 17.423701 9.524347 117 H 13.018561 16.750326 10.484770 118 H 11.645493 17.571577 11.317198 119 H 12.031338 17.859932 3.251371 120 H 12.298346 16.113762 2.918841 121 H 13.360789 16.985454 4.076127 122 H 5.033340 15.414109 3.516720 123 H 6.076632 16.634848 2.689533 124 H 6.113609 16.470611 4.483364 125 H 12.887936 11.841816 0.971628 126 H 11.205070 11.226851 0.914896 127 H 12.366712 10.569605 2.124986 128 H 16.222120 15.293579 3.069893 129 H 17.101357 15.650539 4.585551 130 H 15.394990 16.170063 4.384012 131 H 16.932146 15.806496 9.562366 132 H 17.137646 14.032821 9.759135 133 H 16.428597 15.003604 11.083061 134 H 11.106153 10.774680 12.773981 135 H 11.276519 12.402393 12.023606 136 H 12.396963 11.889685 13.346286 137 H 17.511719 11.844028 10.034998 138 H 18.103319 10.329545 10.790494 139 H 16.449038 10.934478 11.157578 140 H 15.400185 4.782417 9.430269 141 H 14.373552 4.024406 10.696081 142 H 15.890299 4.879611 11.159703 143 H 14.625518 3.558526 4.111114 144 H 15.785977 4.519293 3.145921 145 H 14.021737 4.886580 3.059161 146 H 17.218714 11.588353 3.626518 147 H 17.762727 10.100214 2.759794 148 H 17.582471 10.087362 4.548083 149 H 10.514497 6.973933 0.721124 150 H 10.328748 8.675835 1.264791 151 H 9.335027 7.381388 2.025173 152 H 11.379416 1.891907 2.999893 153 H 11.484169 1.092574 4.593684 154 H 12.678928 2.357598 4.138312 155 H 11.325711 1.827422 10.974692 156 H 11.413442 1.067845 9.351877 157 H 9.911708 1.890462 9.882088 158 H 11.412368 7.827339 11.911103 159 H 10.609875 6.823141 13.175726 160 H 10.045004 8.497454 12.864396 ---------------------------------------------------------------------- Energy is -20.811598153 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.806 4.544 Dihedral: 7 39 9 40 -7.044 -5.496 Dihedral: 40 9 31 10 6.714 5.258 Dihedral: 10 31 23 28 -6.956 -5.341 Dihedral: 28 23 12 14 6.104 4.829 Dihedral: 14 12 6 13 -6.560 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 73 -18978.9940082 -0.0004823 0.002550 0.049440 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.608748Ha -20.4263380Ha 1.45E-02 68.0m 1 Ef -18978.603103Ha -20.4206928Ha 1.13E-02 68.1m 2 Ef -18978.610725Ha -20.4283154Ha 2.43E-03 68.1m 3 Ef -18978.610118Ha -20.4277075Ha 1.24E-03 68.1m 4 Ef -18978.610005Ha -20.4275949Ha 8.32E-04 68.2m 5 Ef -18978.609963Ha -20.4275534Ha 5.24E-04 68.2m 6 Ef -18978.609962Ha -20.4275524Ha 9.15E-05 68.3m 7 Ef -18978.609982Ha -20.4275721Ha 3.79E-05 68.3m 8 Ef -18978.609986Ha -20.4275761Ha 1.89E-05 68.4m 9 Ef -18978.609988Ha -20.4275776Ha 1.06E-05 68.4m 10 Ef -18978.609989Ha -20.4275788Ha 5.84E-06 68.5m 11 Ef -18978.609990Ha -20.4275798Ha 2.48E-06 68.5m 12 Ef -18978.609990Ha -20.4275804Ha 1.06E-06 68.6m 13 Ef -18978.609991Ha -20.4275805Ha 6.41E-07 68.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16986Ha -4.622eV Energy of Lowest Unoccupied Molecular Orbital: -0.11218Ha -3.053eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.833350 21.177711 17.734516 -0.001021 -0.001090 0.000194 df S 14.505544 22.995281 21.242915 -0.000635 0.000315 -0.000667 df Au 15.817244 18.587660 8.801657 -0.000382 0.000331 0.000313 df S 13.023317 18.638624 5.146303 -0.002318 0.000962 0.000053 df Au 18.028114 24.260731 13.276002 -0.000120 0.001065 -0.000069 df Au 21.783273 26.713428 16.325576 0.003286 0.008599 0.001608 df Au 13.755414 25.369467 10.138503 -0.004920 0.006946 -0.001771 df Au 14.632998 15.492898 13.171871 -0.000584 -0.000021 -0.001338 df Au 10.711339 17.553891 16.331463 -0.008474 -0.000728 0.001486 df Au 15.943516 11.223564 10.110708 -0.002868 -0.008705 -0.001984 df Au 23.332359 22.542712 13.266585 0.000922 0.000818 0.000994 df Au 27.393438 20.300751 15.416236 -0.009433 -0.002283 -0.000457 df Au 21.878935 26.926488 11.031957 -0.004614 -0.009517 -0.000595 df Au 27.046404 20.107532 10.144259 0.008351 0.001067 -0.001800 df Au 13.530139 20.996676 13.309284 -0.000005 0.000715 0.001624 df S 9.058740 15.570583 20.056708 -0.001007 -0.000930 0.000009 df S 29.163216 18.889245 6.314628 0.001174 -0.000556 -0.000980 df Au 23.977480 16.945516 13.307621 -0.000511 -0.000479 0.000294 df Au 21.890446 19.522764 17.692559 0.000382 0.000952 -0.000531 df S 24.546293 20.456290 21.317274 0.001623 0.001299 -0.000703 df Au 20.117542 21.710366 8.778766 0.000439 -0.000916 -0.000458 df S 21.756598 24.108123 5.205464 0.000650 0.000527 0.000883 df Au 24.129337 12.547909 16.454143 0.005387 -0.006653 0.002483 df S 21.232829 31.245285 9.620164 0.000090 0.000222 0.000026 df S 20.950279 28.961508 20.161930 -0.000358 0.000407 0.000303 df Au 19.786025 13.185955 13.304271 -0.000441 -0.000457 0.000142 df S 26.591682 12.107548 20.240321 -0.000156 0.000036 0.000487 df Au 24.328608 12.207545 11.145014 -0.005608 0.008245 -0.000424 df S 28.438513 10.739525 9.705128 -0.000198 -0.000545 0.000974 df S 31.451648 18.707098 16.880650 0.000687 0.000493 0.000607 df Au 15.693036 10.911794 15.410149 0.001912 0.009273 0.001436 df S 12.348176 8.069293 16.722304 -0.000211 -0.000133 -0.000052 df S 13.795872 10.157976 6.269724 -0.000938 -0.000483 -0.000346 df S 13.832541 27.728499 6.271925 0.000423 0.001088 -0.000511 df Au 17.871357 15.959111 17.634336 0.000738 -0.001554 -0.000676 df S 17.441881 13.139139 21.200683 -0.000162 -0.000273 -0.001033 df Au 20.719006 16.414093 8.872178 -0.000195 -0.000895 0.000004 df S 22.042875 13.946402 5.245285 -0.000121 -0.002009 0.000542 df Au 13.507688 25.672754 15.421042 0.007042 -0.006312 0.000660 df Au 10.399710 17.598482 11.043670 0.010386 -0.000482 -0.000097 df S 7.028329 14.855863 9.537916 -0.000615 0.000420 0.000964 df S 12.765269 29.930339 16.914098 0.000087 -0.000072 -0.000182 df Au 10.653612 11.780495 18.438364 -0.000121 0.000575 0.000066 df Au 10.382573 12.486535 7.858502 0.001029 -0.000164 -0.000766 df Au 16.823851 29.517821 18.645104 0.000062 -0.000019 0.000716 df Au 17.539039 29.556071 7.859889 -0.000145 -0.000267 -0.000554 df Au 29.064372 15.387565 18.574880 -0.000047 0.000300 0.000364 df Au 28.818330 14.788413 7.943921 0.000410 0.001382 -0.000833 df Au 20.966923 10.118914 7.226089 0.000820 0.000426 0.000195 df S 19.799154 6.188446 8.951860 -0.000543 0.000669 -0.000533 df Au 20.885088 6.713991 13.231336 -0.000877 0.002441 0.000808 df Au 19.698830 9.869093 19.180879 -0.000048 -0.001106 -0.000902 df S 22.115590 6.534512 17.490847 0.000293 0.001106 0.000350 df Au 25.542960 25.064103 7.358708 -0.000883 0.000849 0.001611 df S 29.527111 26.024516 9.112739 0.000522 0.003029 -0.000489 df Au 28.493828 26.654484 13.378482 -0.001534 -0.002053 -0.000868 df Au 26.305502 24.043677 19.378143 0.000260 -0.000920 0.000228 df S 27.985677 27.780998 17.650778 -0.001155 0.000254 0.001100 df Au 10.210780 21.463529 7.096577 -0.000834 -0.001405 0.000107 df S 7.431864 24.471900 8.816482 0.001839 0.000181 -0.000706 df Au 7.265824 23.243781 13.084243 0.002323 -0.001071 -0.000175 df Au 10.593216 22.703024 19.123495 -0.001003 0.001253 -0.000708 df S 6.532323 22.275381 17.362166 0.000733 -0.000615 0.000918 df Au 18.885982 18.900640 13.259536 -0.000142 -0.000219 0.000793 df C 5.423160 16.215744 6.775833 0.000869 -0.000528 0.000523 df C 12.987621 6.808984 6.669652 0.000644 0.001205 0.000223 df C 5.627611 15.457691 19.574464 0.001669 0.000491 -0.000234 df C 13.499038 6.220968 19.419639 0.000162 0.000511 -0.001260 df C 4.617595 24.873345 18.654262 -0.000310 0.001103 0.000425 df C 4.293885 23.709824 7.519378 -0.000902 -0.000704 -0.000286 df C 14.720671 20.689477 2.923202 0.000078 -0.000493 0.001240 df C 14.351548 20.350108 23.480252 -0.000536 0.000899 -0.000653 df C 10.538110 29.850826 19.571320 0.000087 -0.000409 -0.001224 df C 22.549268 32.018786 19.780994 0.000011 -0.001415 -0.000493 df C 23.330026 31.926590 6.945492 -0.000264 -0.000645 0.001351 df C 11.345466 30.117816 6.671467 0.000703 -0.001198 0.000266 df C 22.789328 21.643435 2.987161 -0.000796 0.000614 0.001429 df C 30.453163 29.103672 7.851354 -0.000613 -0.001009 0.000615 df C 31.212480 28.123201 18.893042 0.000883 -0.000139 -0.000016 df C 22.299020 21.851834 23.564515 -0.000576 -0.000113 -0.000463 df C 32.538095 20.503805 19.632816 -0.001040 -0.000875 -0.001626 df C 28.440652 9.200702 19.774799 0.000040 0.001206 0.000139 df C 28.039797 8.607311 6.993407 0.000425 0.000734 0.000395 df C 32.470898 19.810169 6.813707 -0.002076 -0.000262 0.000240 df C 19.449474 14.421915 2.993795 -0.000388 0.000770 0.000825 df C 22.021266 3.844956 7.666226 0.001215 -0.000348 0.000168 df C 20.768966 3.593883 18.764202 -0.000553 -0.000123 -0.000112 df C 19.792053 14.358017 23.440847 -0.000053 -0.000663 -0.000907 df H 4.560108 14.661808 5.703665 -0.000473 -0.000744 0.000130 df H 6.729685 17.290442 5.573042 0.000921 0.000829 -0.001273 df H 3.923535 17.463900 7.488268 -0.001200 0.000280 0.000327 df H 11.967660 6.485737 8.443914 -0.000645 -0.000211 0.000794 df H 14.773270 5.749827 6.684631 0.001219 0.000039 0.000518 df H 11.814491 6.248946 5.050558 -0.000394 0.000464 -0.000875 df H 4.821123 14.356098 21.140099 0.000268 -0.000824 0.000805 df H 5.143584 14.572751 17.764180 -0.000292 -0.001129 -0.000606 df H 4.933382 17.415266 19.619436 -0.000132 0.001463 -0.000040 df H 14.807070 4.801249 18.661259 0.000478 -0.000307 -0.000772 df H 11.880978 5.277436 20.318542 -0.000325 -0.000472 0.000600 df H 14.474377 7.423836 20.795371 -0.000351 0.001089 0.000304 df H 4.490018 24.568716 20.698533 -0.000172 -0.000389 -0.000964 df H 2.727083 24.740205 17.815690 0.000112 -0.000732 0.000953 df H 5.460120 26.719913 18.265935 0.000072 -0.000382 0.000685 df H 3.778142 21.745696 7.910879 0.000473 -0.000585 -0.000022 df H 4.381512 24.035097 5.474441 0.000103 0.000733 0.000471 df H 2.917988 25.011385 8.363780 -0.000065 0.000784 -0.000880 df H 13.509506 20.885600 1.246543 -0.001795 -0.001721 -0.000209 df H 16.496798 19.744713 2.413691 0.000928 -0.000427 -0.000172 df H 15.116033 22.539251 3.771415 -0.000345 0.000663 0.001460 df H 16.216286 20.206884 24.384917 0.001173 -0.000048 0.000257 df H 13.897875 18.581389 22.502199 0.000233 0.000052 -0.001500 df H 12.906104 20.793344 24.901238 -0.000657 0.001262 0.000158 df H 11.089242 28.439247 20.983266 0.000617 -0.000198 0.000574 df H 8.667290 29.388075 18.801295 -0.001079 -0.000510 -0.000409 df H 10.504517 31.744295 20.421707 0.000235 0.000852 -0.000239 df H 22.023473 32.924786 17.991384 -0.000879 0.000919 -0.001104 df H 24.596173 31.663544 19.833306 0.001730 -0.000379 0.000365 df H 21.977635 33.215688 21.379148 -0.000641 0.000109 0.000828 df H 22.736743 33.734686 6.116281 -0.000075 0.000476 0.000137 df H 23.259003 30.430009 5.514345 -0.000707 -0.000115 -0.000864 df H 25.256183 32.101893 7.693069 0.000751 0.000049 0.000408 df H 9.516234 29.135764 6.620899 -0.001130 -0.000540 0.000480 df H 11.506661 31.452431 5.087136 0.000626 0.000352 -0.001088 df H 11.549913 31.116870 8.476172 0.000073 0.000499 0.001109 df H 24.346276 22.382570 1.826691 0.001214 0.000770 -0.001035 df H 21.176883 21.176237 1.761746 -0.000147 -0.000288 -0.001525 df H 23.409968 19.970846 4.032348 -0.000928 0.001261 0.001425 df H 30.647045 28.910250 5.802484 -0.000047 0.000735 0.002392 df H 32.285364 29.610876 8.668576 -0.000943 -0.000580 -0.001670 df H 29.055807 30.557376 8.268748 0.001618 -0.002083 -0.001660 df H 32.026133 29.838747 18.059592 -0.000464 0.000415 0.000488 df H 32.386998 26.481351 18.451619 -0.000104 0.000239 0.000744 df H 31.058268 28.346615 20.945535 -0.000407 -0.000128 -0.001139 df H 20.981889 20.356970 24.144851 -0.000623 -0.000804 0.000007 df H 21.266313 23.423478 22.694823 0.000499 0.000694 -0.001465 df H 23.406272 22.501970 25.195689 0.002097 -0.001032 -0.000054 df H 33.094642 22.387602 18.971077 -0.000177 0.000221 -0.000096 df H 34.192872 19.521431 20.411232 0.000469 -0.000505 -0.000221 df H 31.069663 20.680515 21.082709 0.000090 -0.000128 0.001068 df H 29.137970 9.056861 17.826510 0.000774 0.000187 -0.001899 df H 27.171494 7.608767 20.196201 -0.001573 -0.001114 0.001123 df H 30.035331 9.227522 21.105423 0.001283 -0.000011 0.000693 df H 27.615826 6.722266 7.755000 0.000122 -0.000991 0.000368 df H 29.825732 8.532620 5.936581 0.000829 -0.000646 -0.000486 df H 26.495384 9.247721 5.768475 -0.000732 0.001242 -0.000145 df H 32.541332 21.886519 6.831705 -0.000303 0.001607 0.000209 df H 33.569837 19.054092 5.220712 0.000099 -0.001043 -0.000827 df H 33.217427 19.063547 8.599357 0.001247 -0.000919 0.000938 df H 19.820596 13.168955 1.382956 0.002262 -0.000499 0.000563 df H 19.511838 16.403295 2.382493 0.000259 0.000690 -0.000261 df H 17.612420 13.990635 3.851291 -0.000543 -0.000647 0.001022 df H 21.550703 3.600543 5.662808 -0.000142 -0.000239 0.000686 df H 21.706345 2.058969 8.667712 -0.000814 0.000187 -0.000645 df H 23.986067 4.456037 7.854057 -0.000222 -0.000016 -0.001330 df H 21.353052 3.469040 20.750487 0.000087 -0.000046 -0.000025 df H 21.570498 2.010559 17.693407 0.000131 0.000226 0.000018 df H 18.706653 3.569365 18.645588 0.000312 -0.000023 0.001042 df H 21.585998 14.792082 22.498967 0.000473 0.000489 -0.001089 df H 20.058869 12.907969 24.898327 -0.001551 -0.001106 -0.000644 df H 19.002506 16.078983 24.293299 -0.000123 0.000766 0.000379 df binding energy -20.8120805Ha -566.32577eV -13060.038kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.0807407Ha Electrostatic = -3.0117977Ha Exchange-correlation = 7.3590356Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3844999Ha ===================== Total DFT-D energy = -18978.9944905Ha Total Energy Binding E Time Iter Ef -18978.994491Ha -20.8120805Ha 68.8m 15 Df binding energy extrapolated to T=0K -20.8120805 Ha -566.32577 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 74 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.907825 11.206762 9.384702 2 S 7.676003 12.168579 11.241266 3 Au 8.370125 9.836166 4.657636 4 S 6.891642 9.863135 2.723306 5 Au 9.540067 12.838226 7.025358 6 Au 11.527211 14.136138 8.639123 7 Au 7.279052 13.424944 5.365065 8 Au 7.743449 8.198488 6.970254 9 Au 5.668196 9.289119 8.642238 10 Au 8.436945 5.939254 5.350356 11 Au 12.346952 11.929089 7.020374 12 Au 14.495983 10.742695 8.157921 13 Au 11.577834 14.248884 5.837860 14 Au 14.312341 10.640448 5.368111 15 Au 7.159841 11.110962 7.042970 16 S 4.793679 8.239598 10.613553 17 S 15.432509 9.995758 3.341557 18 Au 12.688336 8.967181 7.042090 19 Au 11.583925 10.331002 9.362499 20 S 12.989339 10.825002 11.280615 21 Au 10.645745 11.488631 4.645523 22 S 11.513096 12.757469 2.754613 23 Au 12.768695 6.640068 8.707157 24 S 11.235929 16.534293 5.090772 25 S 11.086410 15.325770 10.669234 26 Au 10.470314 6.977707 7.040317 27 S 14.071712 6.407038 10.710717 28 Au 12.874145 6.459954 5.897688 29 S 15.049013 5.683112 5.135733 30 S 16.643495 9.899370 8.932856 31 Au 8.304397 5.774272 8.154699 32 S 6.534373 4.270086 8.849062 33 S 7.300461 5.375369 3.317795 34 S 7.319865 14.673290 3.318960 35 Au 9.457115 8.445198 9.331689 36 S 9.229846 6.952933 11.218918 37 Au 10.964026 8.685964 4.694954 38 S 11.664587 7.380118 2.775685 39 Au 7.147961 13.585436 8.160464 40 Au 5.503290 9.312716 5.844059 41 S 3.719232 7.861384 5.047248 42 S 6.755089 15.838453 8.950555 43 Au 5.637649 6.233970 9.757162 44 Au 5.494221 6.607590 4.158540 45 Au 8.902798 15.620158 9.866564 46 Au 9.281259 15.640399 4.159274 47 Au 15.380203 8.142749 9.829403 48 Au 15.250004 7.825691 4.203742 49 Au 11.095218 5.354699 3.823882 50 S 10.477261 3.274785 4.737120 51 Au 11.051913 3.552891 7.001721 52 Au 10.424172 5.222499 10.150084 53 S 11.703066 3.457915 9.255758 54 Au 13.516752 13.263352 3.894061 55 S 15.625074 13.771581 4.822254 56 Au 15.078284 14.104946 7.079588 57 Au 13.920272 12.723366 10.254471 58 S 14.809383 14.701071 9.340390 59 Au 5.403312 11.358010 3.755347 60 S 3.932773 12.949972 4.665482 61 Au 3.844909 12.300079 6.923883 62 Au 5.605689 12.013923 10.119718 63 S 3.456756 11.787624 9.187663 64 Au 9.994032 10.001788 7.016644 65 C 2.869813 8.581002 3.585616 66 C 6.872753 3.603159 3.529428 67 C 2.978004 8.179858 10.358360 68 C 7.143383 3.291995 10.276430 69 C 2.443526 13.162407 9.871410 70 C 2.272226 12.546698 3.979084 71 C 7.789844 10.948400 1.546892 72 C 7.594512 10.768813 12.425214 73 C 5.576528 15.796377 10.356696 74 C 11.932559 16.943612 10.467651 75 C 12.345718 16.894824 3.675396 76 C 6.003762 15.937662 3.530388 77 C 12.059593 11.453213 1.580738 78 C 16.115120 15.401000 4.154758 79 C 16.516933 14.882157 9.997767 80 C 11.800133 11.563493 12.469804 81 C 17.218418 10.850146 10.389239 82 C 15.050145 4.868802 10.464373 83 C 14.838022 4.554793 3.700752 84 C 17.182859 10.483090 3.605659 85 C 10.292218 7.631749 1.584248 86 C 11.653152 2.034663 4.056792 87 C 10.990463 1.901801 9.929588 88 C 10.473504 7.597936 12.404362 89 H 2.413105 7.758694 3.018250 90 H 3.561196 9.149708 2.949127 91 H 2.076245 9.241498 3.962621 92 H 6.333013 3.432104 4.468327 93 H 7.817678 3.042677 3.537354 94 H 6.251960 3.306800 2.672640 95 H 2.551228 7.596920 11.186858 96 H 2.721868 7.711568 9.400399 97 H 2.610633 9.215762 10.382158 98 H 7.835564 2.540712 9.875113 99 H 6.287143 2.792699 10.752109 100 H 7.659511 3.928525 11.004436 101 H 2.376015 13.001205 10.953192 102 H 1.443110 13.091953 9.427657 103 H 2.889371 14.139569 9.665916 104 H 1.999307 11.507327 4.186257 105 H 2.318596 12.718825 2.896950 106 H 1.544133 13.235455 4.425922 107 H 7.148922 11.052184 0.659642 108 H 8.729730 10.448452 1.277270 109 H 7.999060 11.927258 1.995747 110 H 8.581289 10.693023 12.903942 111 H 7.354439 9.832848 11.907651 112 H 6.829616 11.003364 13.177168 113 H 5.868174 15.049401 11.103866 114 H 4.586532 15.551500 9.949217 115 H 5.558751 16.798357 10.806702 116 H 11.654320 17.423046 9.520630 117 H 13.015734 16.755626 10.495334 118 H 11.630064 17.576985 11.313358 119 H 12.031766 17.851627 3.236596 120 H 12.308134 16.102867 2.918066 121 H 13.364997 16.987590 4.070997 122 H 5.035774 15.417982 3.503629 123 H 6.089063 16.643909 2.691997 124 H 6.111951 16.466338 4.485397 125 H 12.883495 11.844346 0.966643 126 H 11.206324 11.205982 0.932276 127 H 12.388021 10.568117 2.133826 128 H 16.217718 15.298646 3.070542 129 H 17.084679 15.669401 4.587213 130 H 15.375671 16.170267 4.375633 131 H 16.947500 15.789985 9.556725 132 H 17.138461 14.013328 9.764176 133 H 16.435328 15.000383 11.083900 134 H 11.103137 10.772444 12.776905 135 H 11.253648 12.395171 12.009583 136 H 12.386066 11.907530 13.332984 137 H 17.512930 11.847009 10.039062 138 H 18.094089 10.330296 10.801159 139 H 16.441358 10.943657 11.156489 140 H 15.419149 4.792685 9.433383 141 H 14.378536 4.026386 10.687370 142 H 15.894013 4.882994 11.168509 143 H 14.613666 3.557270 4.103769 144 H 15.783098 4.515268 3.141503 145 H 14.020753 4.893683 3.052546 146 H 17.220131 11.581847 3.615183 147 H 17.764393 10.082991 2.762682 148 H 17.577905 10.087995 4.550584 149 H 10.488608 6.968711 0.731829 150 H 10.325220 8.680250 1.260761 151 H 9.320091 7.403525 2.038015 152 H 11.404141 1.905325 2.996629 153 H 11.486503 1.089559 4.586756 154 H 12.692880 2.358033 4.156188 155 H 11.299549 1.835737 10.980685 156 H 11.414616 1.063942 9.362948 157 H 9.899134 1.888827 9.866820 158 H 11.422818 7.827633 11.905941 159 H 10.614696 6.830603 13.175627 160 H 10.055693 8.508632 12.855460 ---------------------------------------------------------------------- Energy is -20.812080473 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.765 4.544 Dihedral: 7 39 9 40 -6.973 -5.496 Dihedral: 40 9 31 10 6.612 5.258 Dihedral: 10 31 23 28 -6.819 -5.341 Dihedral: 28 23 12 14 6.070 4.829 Dihedral: 14 12 6 13 -6.535 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 74 -18978.9944905 -0.0004823 0.003029 0.035815 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.610126Ha -20.4277160Ha 1.44E-02 68.9m 1 Ef -18978.603665Ha -20.4212546Ha 1.13E-02 69.0m 2 Ef -18978.611259Ha -20.4288491Ha 2.41E-03 69.0m 3 Ef -18978.610639Ha -20.4282290Ha 1.15E-03 69.1m 4 Ef -18978.610530Ha -20.4281200Ha 7.37E-04 69.1m 5 Ef -18978.610504Ha -20.4280935Ha 5.08E-04 69.2m 6 Ef -18978.610507Ha -20.4280974Ha 9.12E-05 69.2m 7 Ef -18978.610528Ha -20.4281176Ha 3.77E-05 69.3m 8 Ef -18978.610531Ha -20.4281214Ha 1.87E-05 69.3m 9 Ef -18978.610533Ha -20.4281229Ha 1.05E-05 69.4m 10 Ef -18978.610534Ha -20.4281240Ha 5.97E-06 69.4m 11 Ef -18978.610535Ha -20.4281250Ha 2.43E-06 69.5m 12 Ef -18978.610536Ha -20.4281256Ha 1.08E-06 69.5m 13 Ef -18978.610536Ha -20.4281257Ha 6.60E-07 69.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16985Ha -4.622eV Energy of Lowest Unoccupied Molecular Orbital: -0.11233Ha -3.057eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.828787 21.169593 17.733401 -0.000873 -0.000972 0.000372 df S 14.503571 22.975304 21.243708 -0.000423 0.000274 -0.000751 df Au 15.825788 18.594984 8.811447 0.000158 0.000085 0.000651 df S 13.046874 18.655472 5.150508 -0.001526 0.001528 -0.000032 df Au 18.027210 24.248522 13.274969 -0.000156 0.000139 0.000001 df Au 21.783142 26.716105 16.322417 0.003316 0.008724 0.001900 df Au 13.749743 25.368070 10.136589 -0.005019 0.006945 -0.002026 df Au 14.630951 15.502367 13.176429 -0.000566 0.000587 -0.001307 df Au 10.704399 17.553083 16.331709 -0.008488 -0.000642 0.001520 df Au 15.939601 11.220603 10.111921 -0.003082 -0.008989 -0.002775 df Au 23.337878 22.546878 13.262475 0.000942 0.000707 0.000734 df Au 27.396817 20.301546 15.422177 -0.009056 -0.002355 -0.000283 df Au 21.875621 26.928116 11.023440 -0.004406 -0.009105 -0.000888 df Au 27.042764 20.105572 10.148282 0.007949 0.000984 -0.001327 df Au 13.517107 21.000897 13.308610 -0.000276 0.000601 0.001431 df S 9.059109 15.565662 20.060599 -0.000370 -0.000932 0.000390 df S 29.160228 18.884134 6.315018 0.000524 -0.001118 -0.001000 df Au 23.978941 16.950476 13.303760 -0.000440 0.000376 0.000127 df Au 21.882091 19.524778 17.685630 0.000385 0.000993 -0.000244 df S 24.519905 20.465057 21.310065 0.000690 0.001938 -0.000854 df Au 20.129065 21.711415 8.778397 0.000263 -0.001482 0.000082 df S 21.771771 24.103140 5.190615 0.001014 0.000864 -0.000172 df Au 24.135739 12.540511 16.453026 0.005572 -0.006985 0.003035 df S 21.236416 31.249688 9.618904 -0.000152 0.000197 0.000863 df S 20.950233 28.960854 20.159901 -0.000235 -0.000287 0.000450 df Au 19.789630 13.173116 13.303593 -0.000425 -0.000629 0.000094 df S 26.598719 12.115267 20.238293 -0.000471 0.001141 0.000548 df Au 24.329689 12.202939 11.135264 -0.005400 0.007688 -0.000965 df S 28.442261 10.738998 9.704265 0.000008 0.000181 0.001772 df S 31.454204 18.709646 16.882887 0.000184 -0.000061 0.000495 df Au 15.689984 10.917620 15.419783 0.001857 0.009060 0.001770 df S 12.352496 8.062399 16.723675 -0.000075 -0.000398 -0.000627 df S 13.796198 10.160578 6.274082 -0.000801 0.000125 0.000254 df S 13.833067 27.727028 6.271374 0.000475 0.000295 -0.000567 df Au 17.878948 15.947563 17.630322 0.000848 -0.001768 -0.000637 df S 17.458246 13.140434 21.209272 0.000001 -0.000271 -0.000713 df Au 20.706005 16.412504 8.885113 -0.000776 -0.000457 0.000564 df S 22.019245 13.958065 5.244216 -0.001014 -0.001660 -0.000003 df Au 13.507825 25.673435 15.424532 0.006833 -0.006697 0.000699 df Au 10.397221 17.606090 11.036843 0.010636 0.000124 -0.000166 df S 7.026624 14.848870 9.536039 -0.000469 -0.000407 0.001429 df S 12.761096 29.936434 16.918672 0.000342 0.000468 -0.000525 df Au 10.650966 11.774594 18.443524 -0.000389 0.000852 0.000329 df Au 10.381005 12.482346 7.856506 0.001230 -0.000485 -0.000884 df Au 16.819826 29.523530 18.648530 -0.000184 0.000183 0.000736 df Au 17.540143 29.563493 7.854993 -0.000119 -0.000004 -0.000674 df Au 29.072987 15.391240 18.574836 0.000128 0.000485 0.000284 df Au 28.821923 14.787267 7.942062 0.000552 0.001719 -0.000968 df Au 20.954590 10.122462 7.217301 0.000815 0.001080 -0.000220 df S 19.803839 6.176921 8.946064 -0.000660 -0.000540 -0.001057 df Au 20.888349 6.702131 13.229326 -0.000732 0.002299 0.001013 df Au 19.708266 9.868018 19.185629 -0.000289 -0.000774 -0.000746 df S 22.114663 6.521297 17.490586 0.000478 0.000140 0.000682 df Au 25.552064 25.057476 7.352019 -0.001319 0.000568 0.001303 df S 29.537757 26.036639 9.110338 0.001658 0.004800 -0.001042 df Au 28.506307 26.659775 13.378595 -0.001136 -0.002332 -0.001601 df Au 26.290034 24.047647 19.380717 -0.000232 -0.001743 0.000615 df S 27.990706 27.788434 17.660979 -0.001488 0.001336 0.002062 df Au 10.221074 21.473193 7.089422 -0.000262 -0.001976 -0.000406 df S 7.422417 24.478433 8.811058 0.001316 0.001214 -0.000736 df Au 7.252454 23.249199 13.081747 0.002062 -0.001158 0.000035 df Au 10.590685 22.692221 19.123730 -0.000720 0.001234 -0.000587 df S 6.523684 22.282162 17.361120 -0.000039 -0.000200 0.001069 df Au 18.884859 18.904566 13.255989 -0.000270 0.000369 0.000041 df C 5.420841 16.218787 6.771994 -0.000047 0.000126 -0.000139 df C 12.982585 6.810231 6.665766 0.000380 0.000396 -0.000121 df C 5.623807 15.454256 19.576450 0.000359 0.000392 0.000063 df C 13.502407 6.216526 19.425625 0.000012 0.000033 -0.000618 df C 4.621900 24.880542 18.654353 0.000701 -0.000337 -0.000096 df C 4.288155 23.702083 7.517540 -0.000122 -0.000558 -0.000108 df C 14.738159 20.696194 2.922597 -0.000421 -0.001418 0.001227 df C 14.356307 20.333643 23.485152 -0.000292 0.001498 -0.000454 df C 10.533825 29.849567 19.580645 -0.000551 -0.000046 -0.000351 df C 22.548268 32.023614 19.783180 0.000493 -0.000270 -0.000062 df C 23.334622 31.926836 6.937336 0.000120 -0.000059 0.000555 df C 11.345073 30.121854 6.666616 -0.000137 -0.000313 -0.000125 df C 22.795425 21.627855 2.981785 0.000013 0.000419 0.000051 df C 30.445890 29.109444 7.850994 -0.000701 -0.002679 0.001166 df C 31.222693 28.116312 18.894982 0.000290 -0.000216 -0.000119 df C 22.283631 21.849971 23.563028 0.000607 -0.001232 -0.001062 df C 32.538987 20.508887 19.637626 -0.000229 -0.000351 -0.000676 df C 28.445557 9.199301 19.776102 0.000129 -0.000077 0.000255 df C 28.037214 8.602464 6.988280 0.000202 -0.000376 -0.000307 df C 32.472898 19.806335 6.810130 -0.000721 -0.000002 -0.000086 df C 19.437826 14.433595 2.990718 0.001231 0.000803 0.001165 df C 22.032180 3.840847 7.669659 0.000158 -0.000251 0.000657 df C 20.760389 3.589158 18.761458 0.000283 0.000530 -0.000768 df C 19.800258 14.369710 23.449585 -0.001013 -0.000766 -0.000869 df H 4.559138 14.666660 5.696777 -0.000147 -0.000801 0.000045 df H 6.734365 17.288091 5.573185 0.000865 0.000605 -0.001159 df H 3.928622 17.471904 7.488817 -0.000955 0.000327 0.000411 df H 11.971551 6.484984 8.441321 -0.000141 -0.000174 -0.000103 df H 14.764710 5.749959 6.674809 0.000495 0.000494 0.000716 df H 11.800265 6.253716 5.055557 -0.000143 0.000542 0.000054 df H 4.820053 14.345131 21.134529 0.000702 -0.000570 0.000066 df H 5.140501 14.578800 17.763178 -0.000316 -0.000781 -0.000124 df H 4.933894 17.410996 19.626160 0.000191 0.000899 -0.000286 df H 14.806368 4.794441 18.668969 0.000354 0.000204 -0.000528 df H 11.884732 5.282854 20.330336 0.000219 -0.000015 0.000432 df H 14.485691 7.416073 20.795820 -0.000523 0.000464 -0.000063 df H 4.485899 24.578010 20.699623 -0.000317 -0.000181 -0.000587 df H 2.730637 24.759794 17.813354 -0.000087 -0.000566 0.000843 df H 5.462582 26.731583 18.273684 -0.000117 0.000285 0.000723 df H 3.771418 21.735267 7.905462 -0.000113 -0.001172 0.000023 df H 4.369615 24.031533 5.471752 0.000146 0.000753 0.000059 df H 2.909464 24.997659 8.369167 -0.000194 0.000911 -0.000546 df H 13.521743 20.904306 1.254087 -0.001250 -0.001548 0.000427 df H 16.506496 19.747437 2.400960 0.000464 0.000110 -0.000013 df H 15.151848 22.545544 3.761465 -0.000275 0.000475 0.000910 df H 16.224137 20.196262 24.383776 0.001199 -0.000111 0.000044 df H 13.904089 18.555896 22.518639 0.000164 -0.000672 -0.001424 df H 12.912596 20.778639 24.907891 -0.000844 0.001248 0.000162 df H 11.083763 28.430837 20.984586 0.000405 -0.000125 0.000314 df H 8.663652 29.388787 18.809623 -0.000862 -0.000728 -0.000337 df H 10.508360 31.739681 20.434712 0.000532 0.000506 -0.000525 df H 22.031579 32.926420 17.991199 -0.000539 0.000763 -0.000595 df H 24.592981 31.667702 19.840203 0.001102 -0.000401 0.000046 df H 21.965618 33.219906 21.374524 -0.000659 -0.000276 0.000129 df H 22.734689 33.728522 6.101842 -0.000152 0.000163 0.000257 df H 23.270027 30.422711 5.514549 -0.000514 -0.000041 -0.000749 df H 25.259673 32.106000 7.685667 0.000681 -0.000221 0.000333 df H 9.518838 29.139083 6.609313 -0.000437 -0.000356 0.000603 df H 11.513706 31.460600 5.089995 0.000560 0.000002 -0.000310 df H 11.544372 31.114833 8.473528 -0.000017 0.000319 0.000601 df H 24.334448 22.374987 1.810906 0.000010 0.000830 0.000016 df H 21.171712 21.153824 1.780762 0.000570 -0.000038 -0.000393 df H 23.422654 19.957401 4.025369 -0.001394 0.001121 0.001133 df H 30.646775 28.920388 5.802722 -0.000039 0.000847 0.002562 df H 32.272068 29.626764 8.670415 -0.001689 -0.000786 -0.001856 df H 29.047168 30.563985 8.263423 0.001779 -0.001821 -0.001653 df H 32.041291 29.827356 18.053311 -0.000201 0.000732 0.000142 df H 32.398289 26.471246 18.454487 0.000815 -0.000327 0.000479 df H 31.071923 28.348171 20.948259 -0.000628 -0.000000 -0.000658 df H 20.973090 20.357319 24.159519 -0.000662 -0.000174 0.000061 df H 21.232071 23.416451 22.706946 0.000335 0.000612 -0.000892 df H 23.391201 22.514133 25.186792 0.001566 -0.000875 -0.000416 df H 33.095667 22.389981 18.974780 -0.000589 -0.000249 0.000086 df H 34.185108 19.522501 20.422037 -0.000353 -0.000287 -0.000451 df H 31.065450 20.688363 21.078251 0.000670 -0.000208 0.000369 df H 29.153056 9.057897 17.831993 0.000924 0.000139 -0.001587 df H 27.170839 7.611543 20.187845 -0.001356 -0.000757 0.000862 df H 30.036002 9.225602 21.110358 0.001236 0.000148 0.000302 df H 27.607704 6.720451 7.751555 0.000049 -0.000761 0.000348 df H 29.821547 8.528930 5.930035 0.000587 -0.000409 -0.000525 df H 26.495720 9.249470 5.764531 -0.000407 0.001228 -0.000105 df H 32.542239 21.880400 6.823529 -0.000340 0.000831 0.000423 df H 33.572877 19.042529 5.224999 -0.000208 -0.000804 -0.000074 df H 33.213467 19.068330 8.598954 0.000933 -0.000554 0.000248 df H 19.795954 13.169280 1.388044 0.001705 -0.000260 0.001067 df H 19.502599 16.409417 2.365773 -0.000200 0.000254 -0.000193 df H 17.593233 14.018437 3.839132 -0.000449 -0.000534 0.000440 df H 21.571439 3.609821 5.662887 -0.000245 0.000134 0.000823 df H 21.710041 2.050371 8.661327 -0.000778 0.000101 -0.000534 df H 24.002099 4.442701 7.866856 0.000787 -0.000032 -0.001443 df H 21.330809 3.475063 20.752186 0.000011 0.000080 -0.000153 df H 21.572818 2.000059 17.707005 0.000245 0.000110 0.000081 df H 18.696210 3.557110 18.635191 -0.000498 -0.000146 0.001308 df H 21.601172 14.806497 22.517624 0.001180 0.000710 -0.001001 df H 20.066743 12.921917 24.910092 -0.001399 -0.001357 -0.000694 df H 19.006188 16.093138 24.294092 -0.000091 0.001056 0.000287 df binding energy -20.8125685Ha -566.33904eV -13060.345kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.0859678Ha Electrostatic = -3.0066851Ha Exchange-correlation = 7.3586049Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3844428Ha ===================== Total DFT-D energy = -18978.9949785Ha Total Energy Binding E Time Iter Ef -18978.994979Ha -20.8125685Ha 69.8m 15 Df binding energy extrapolated to T=0K -20.8125685 Ha -566.33904 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 75 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.905411 11.202466 9.384112 2 S 7.674959 12.158007 11.241686 3 Au 8.374646 9.840042 4.662817 4 S 6.904108 9.872051 2.725532 5 Au 9.539589 12.831765 7.024811 6 Au 11.527142 14.137554 8.637451 7 Au 7.276051 13.424204 5.364052 8 Au 7.742366 8.203499 6.972666 9 Au 5.664524 9.288692 8.642368 10 Au 8.434874 5.937688 5.350998 11 Au 12.349873 11.931294 7.018200 12 Au 14.497771 10.743116 8.161064 13 Au 11.576080 14.249745 5.833353 14 Au 14.310415 10.639411 5.370240 15 Au 7.152945 11.113196 7.042613 16 S 4.793874 8.236994 10.615612 17 S 15.430928 9.993054 3.341764 18 Au 12.689109 8.969806 7.040046 19 Au 11.579504 10.332068 9.358833 20 S 12.975375 10.829642 11.276801 21 Au 10.651843 11.489186 4.645327 22 S 11.521125 12.754833 2.746755 23 Au 12.772083 6.636153 8.706566 24 S 11.237827 16.536623 5.090105 25 S 11.086386 15.325424 10.668160 26 Au 10.472221 6.970913 7.039958 27 S 14.075436 6.411123 10.709644 28 Au 12.874717 6.457517 5.892528 29 S 15.050997 5.682833 5.135276 30 S 16.644848 9.900718 8.934039 31 Au 8.302782 5.777356 8.159798 32 S 6.536660 4.266438 8.849787 33 S 7.300633 5.376746 3.320101 34 S 7.320144 14.672511 3.318668 35 Au 9.461132 8.439087 9.329565 36 S 9.238506 6.953618 11.223464 37 Au 10.957146 8.685123 4.701799 38 S 11.652083 7.386290 2.775119 39 Au 7.148033 13.585797 8.162311 40 Au 5.501972 9.316742 5.840446 41 S 3.718329 7.857684 5.046254 42 S 6.752881 15.841679 8.952976 43 Au 5.636249 6.230847 9.759893 44 Au 5.493391 6.605373 4.157484 45 Au 8.900669 15.623179 9.868377 46 Au 9.281844 15.644327 4.156683 47 Au 15.384762 8.144694 9.829380 48 Au 15.251905 7.825085 4.202758 49 Au 11.088692 5.356576 3.819231 50 S 10.479740 3.268686 4.734053 51 Au 11.053638 3.546615 7.000658 52 Au 10.429165 5.221930 10.152598 53 S 11.702576 3.450922 9.255619 54 Au 13.521570 13.259845 3.890521 55 S 15.630708 13.777996 4.820983 56 Au 15.084888 14.107746 7.079648 57 Au 13.912087 12.725467 10.255834 58 S 14.812044 14.705006 9.345787 59 Au 5.408760 11.363125 3.751561 60 S 3.927774 12.953429 4.662611 61 Au 3.837833 12.302946 6.922562 62 Au 5.604349 12.008206 10.119842 63 S 3.452185 11.791212 9.187109 64 Au 9.993437 10.003865 7.014767 65 C 2.868585 8.582613 3.583585 66 C 6.870088 3.603819 3.527372 67 C 2.975991 8.178040 10.359411 68 C 7.145166 3.289644 10.279598 69 C 2.445804 13.166216 9.871458 70 C 2.269194 12.542602 3.978111 71 C 7.799098 10.951954 1.546572 72 C 7.597030 10.760100 12.427807 73 C 5.574260 15.795711 10.361631 74 C 11.932029 16.946167 10.468808 75 C 12.348150 16.894954 3.671080 76 C 6.003554 15.939799 3.527821 77 C 12.062819 11.444968 1.577893 78 C 16.111271 15.404055 4.154567 79 C 16.522337 14.878511 9.998794 80 C 11.791990 11.562507 12.469017 81 C 17.218891 10.852836 10.391784 82 C 15.052741 4.868060 10.465062 83 C 14.836655 4.552228 3.698039 84 C 17.183918 10.481061 3.603765 85 C 10.286054 7.637930 1.582620 86 C 11.658928 2.032489 4.058609 87 C 10.985925 1.899301 9.928136 88 C 10.477845 7.604123 12.408986 89 H 2.412592 7.761262 3.014604 90 H 3.563672 9.148464 2.949202 91 H 2.078937 9.245733 3.962911 92 H 6.335072 3.431706 4.466955 93 H 7.813148 3.042747 3.532157 94 H 6.244431 3.309324 2.675286 95 H 2.550662 7.591117 11.183911 96 H 2.720236 7.714769 9.399869 97 H 2.610904 9.213502 10.385717 98 H 7.835192 2.537109 9.879193 99 H 6.289129 2.795566 10.758351 100 H 7.665497 3.924417 11.004674 101 H 2.373835 13.006123 10.953769 102 H 1.444991 13.102319 9.426421 103 H 2.890674 14.145745 9.670017 104 H 1.995749 11.501808 4.183391 105 H 2.312301 12.716940 2.895527 106 H 1.539622 13.228192 4.428773 107 H 7.155398 11.062082 0.663634 108 H 8.734862 10.449893 1.270533 109 H 8.018013 11.930588 1.990482 110 H 8.585444 10.687401 12.903338 111 H 7.357727 9.819357 11.916350 112 H 6.833052 10.995582 13.180688 113 H 5.865275 15.044951 11.104565 114 H 4.584607 15.551876 9.953624 115 H 5.560785 16.795916 10.813584 116 H 11.658610 17.423911 9.520533 117 H 13.014045 16.757826 10.498984 118 H 11.623704 17.579217 11.310911 119 H 12.030679 17.848365 3.228956 120 H 12.313968 16.099005 2.918174 121 H 13.366843 16.989764 4.067080 122 H 5.037152 15.419739 3.497498 123 H 6.092791 16.648232 2.693509 124 H 6.109018 16.465260 4.483998 125 H 12.877236 11.840333 0.958290 126 H 11.203588 11.194121 0.942338 127 H 12.394735 10.561002 2.130134 128 H 16.217575 15.304010 3.070668 129 H 17.077643 15.677809 4.588186 130 H 15.371099 16.173764 4.372815 131 H 16.955521 15.783957 9.553401 132 H 17.144436 14.007980 9.765694 133 H 16.442554 15.001206 11.085341 134 H 11.098481 10.772629 12.784667 135 H 11.235528 12.391452 12.015999 136 H 12.378091 11.913966 13.328276 137 H 17.513473 11.848267 10.041021 138 H 18.089980 10.330863 10.806876 139 H 16.439128 10.947810 11.154130 140 H 15.427133 4.793233 9.436284 141 H 14.378189 4.027855 10.682948 142 H 15.894368 4.881978 11.171120 143 H 14.609368 3.556310 4.101946 144 H 15.780883 4.513315 3.138039 145 H 14.020931 4.894609 3.050459 146 H 17.220611 11.578609 3.610856 147 H 17.766002 10.076872 2.764951 148 H 17.575810 10.090526 4.550370 149 H 10.475568 6.968883 0.734521 150 H 10.320331 8.683490 1.251913 151 H 9.309938 7.418237 2.031581 152 H 11.415114 1.910235 2.996671 153 H 11.488459 1.085010 4.583377 154 H 12.701364 2.350976 4.162961 155 H 11.287778 1.838924 10.981584 156 H 11.415844 1.058385 9.370143 157 H 9.893608 1.882341 9.861319 158 H 11.430848 7.835261 11.915814 159 H 10.618863 6.837984 13.181853 160 H 10.057642 8.516122 12.855880 ---------------------------------------------------------------------- Energy is -20.812568477 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.767 4.544 Dihedral: 7 39 9 40 -6.898 -5.496 Dihedral: 40 9 31 10 6.443 5.258 Dihedral: 10 31 23 28 -6.679 -5.341 Dihedral: 28 23 12 14 6.058 4.829 Dihedral: 14 12 6 13 -6.574 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 75 -18978.9949785 -0.0004880 0.004800 0.037203 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.610597Ha -20.4281868Ha 1.44E-02 69.9m 1 Ef -18978.604236Ha -20.4218256Ha 1.13E-02 69.9m 2 Ef -18978.611840Ha -20.4294303Ha 2.40E-03 70.0m 3 Ef -18978.611230Ha -20.4288204Ha 1.17E-03 70.0m 4 Ef -18978.611125Ha -20.4287154Ha 7.76E-04 70.1m 5 Ef -18978.611096Ha -20.4286855Ha 5.39E-04 70.1m 6 Ef -18978.611096Ha -20.4286856Ha 9.11E-05 70.2m 7 Ef -18978.611115Ha -20.4287052Ha 3.79E-05 70.2m 8 Ef -18978.611119Ha -20.4287092Ha 1.89E-05 70.3m 9 Ef -18978.611121Ha -20.4287107Ha 1.06E-05 70.3m 10 Ef -18978.611122Ha -20.4287117Ha 6.19E-06 70.3m 11 Ef -18978.611123Ha -20.4287128Ha 2.48E-06 70.4m 12 Ef -18978.611123Ha -20.4287133Ha 1.09E-06 70.4m 13 Ef -18978.611123Ha -20.4287134Ha 6.65E-07 70.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16991Ha -4.624eV Energy of Lowest Unoccupied Molecular Orbital: -0.11251Ha -3.062eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.829417 21.165491 17.731785 -0.000621 -0.000912 0.000474 df S 14.504400 22.960258 21.243648 -0.000194 0.000457 -0.000846 df Au 15.830279 18.595618 8.820385 0.000425 -0.000144 0.000836 df S 13.065850 18.663893 5.154471 -0.000708 0.001124 0.000141 df Au 18.027186 24.238029 13.274799 -0.000107 -0.000656 0.000115 df Au 21.783992 26.717226 16.317609 0.003360 0.008639 0.001804 df Au 13.744400 25.367343 10.137668 -0.005110 0.006841 -0.002008 df Au 14.628559 15.508584 13.182187 -0.000332 0.000882 -0.001198 df Au 10.697527 17.552170 16.331347 -0.008521 -0.000605 0.001587 df Au 15.937862 11.219276 10.116349 -0.003066 -0.009059 -0.002907 df Au 23.340343 22.549404 13.256307 0.000833 0.000669 0.000452 df Au 27.401469 20.304285 15.425944 -0.008442 -0.002382 0.000078 df Au 21.872835 26.933190 11.017374 -0.004240 -0.008578 -0.001122 df Au 27.038248 20.104759 10.149746 0.007609 0.000967 -0.001027 df Au 13.507506 21.005240 13.307831 -0.000499 0.000440 0.001128 df S 9.060858 15.561418 20.063798 0.000306 -0.000648 0.000742 df S 29.155878 18.879044 6.314173 -0.000201 -0.001090 -0.001139 df Au 23.981008 16.951835 13.299883 -0.000516 0.000802 -0.000025 df Au 21.876797 19.522244 17.677928 0.000214 0.000956 -0.000108 df S 24.499914 20.466162 21.304611 -0.000105 0.001586 -0.000860 df Au 20.134769 21.712462 8.776706 0.000250 -0.001654 0.000285 df S 21.780571 24.097613 5.182788 0.000922 0.001157 -0.000838 df Au 24.140558 12.534807 16.450412 0.005501 -0.007121 0.003033 df S 21.241140 31.254666 9.614453 -0.000362 0.000061 0.001477 df S 20.949555 28.961095 20.158576 -0.000060 -0.000689 0.000720 df Au 19.792642 13.160478 13.305266 -0.000425 -0.000811 0.000075 df S 26.605293 12.120218 20.238791 -0.000458 0.001625 0.000815 df Au 24.331191 12.195640 11.130033 -0.005206 0.007295 -0.001237 df S 28.444453 10.734514 9.700894 0.000200 0.000783 0.001942 df S 31.456203 18.714260 16.884571 -0.000352 -0.000543 -0.000044 df Au 15.685906 10.919816 15.425681 0.001861 0.008964 0.001844 df S 12.354742 8.053672 16.727033 -0.000144 -0.000448 -0.001103 df S 13.796382 10.165768 6.276546 -0.000374 0.000555 0.000331 df S 13.834354 27.724801 6.270158 0.000396 -0.000384 -0.000759 df Au 17.882465 15.940390 17.626816 0.000953 -0.001763 -0.000702 df S 17.468071 13.142549 21.216237 -0.000089 -0.000368 -0.000535 df Au 20.697323 16.409768 8.896526 -0.001157 -0.000213 0.000953 df S 22.003275 13.969993 5.243427 -0.001141 -0.000822 -0.000229 df Au 13.507528 25.678524 15.427773 0.006558 -0.006703 0.000840 df Au 10.392758 17.615773 11.031490 0.010638 0.000647 -0.000356 df S 7.023331 14.848363 9.532708 -0.000225 -0.001004 0.001433 df S 12.754421 29.942611 16.925759 0.000439 0.000738 -0.000810 df Au 10.650724 11.766869 18.447338 -0.000452 0.000733 0.000357 df Au 10.377053 12.484110 7.857879 0.000879 -0.000409 -0.000686 df Au 16.815173 29.527366 18.651421 -0.000411 0.000327 0.000717 df Au 17.543400 29.568479 7.850696 0.000090 0.000284 -0.000657 df Au 29.078068 15.396287 18.575655 0.000245 0.000634 0.000234 df Au 28.821949 14.781199 7.942874 0.000589 0.001296 -0.000750 df Au 20.945118 10.123725 7.212248 0.000648 0.001006 -0.000349 df S 19.807208 6.168142 8.942046 -0.000763 -0.001209 -0.001146 df Au 20.891292 6.690716 13.226165 -0.000678 0.002109 0.000862 df Au 19.713098 9.868583 19.188175 -0.000583 -0.000442 -0.000538 df S 22.114241 6.510987 17.490415 0.000849 -0.000624 0.000802 df Au 25.560088 25.052598 7.348985 -0.001186 0.000561 0.001152 df S 29.545360 26.037703 9.110137 0.001826 0.003748 -0.001024 df Au 28.517344 26.666508 13.381887 -0.000932 -0.002168 -0.001460 df Au 26.279467 24.051392 19.379233 -0.000299 -0.001741 0.000633 df S 27.996695 27.793347 17.666636 -0.001613 0.001795 0.002235 df Au 10.228140 21.481886 7.086279 -0.000165 -0.002019 -0.000559 df S 7.412353 24.483296 8.806259 0.000724 0.001768 -0.000791 df Au 7.239164 23.255174 13.078914 0.001837 -0.001154 0.000134 df Au 10.591182 22.684049 19.120889 -0.000347 0.001269 -0.000433 df S 6.515505 22.287010 17.358959 -0.000688 -0.000178 0.000971 df Au 18.884164 18.905243 13.253619 -0.000354 0.000742 -0.000369 df C 5.420033 16.223878 6.766191 -0.000790 0.000736 -0.000696 df C 12.974892 6.813617 6.661768 0.000001 -0.000367 -0.000366 df C 5.620737 15.447342 19.578661 -0.000928 0.000152 0.000148 df C 13.509559 6.212894 19.433647 -0.000025 -0.000444 -0.000173 df C 4.629937 24.891268 18.655852 0.001459 -0.001853 -0.000417 df C 4.284802 23.690001 7.515199 0.000979 0.000046 0.000058 df C 14.755052 20.705911 2.927898 -0.000685 -0.001948 0.000965 df C 14.358704 20.315455 23.483240 -0.000015 0.001362 -0.000091 df C 10.528921 29.845449 19.592228 -0.001049 0.000225 0.000269 df C 22.544029 32.029450 19.785830 0.000788 0.000758 0.000105 df C 23.340827 31.924373 6.926891 0.000534 0.000384 -0.000121 df C 11.347675 30.126645 6.661326 -0.000725 0.000500 -0.000200 df C 22.804043 21.613857 2.983444 0.000697 0.000961 -0.000915 df C 30.434022 29.120374 7.847981 -0.000592 -0.003393 0.000844 df C 31.231415 28.103837 18.897029 -0.000827 -0.000112 -0.000153 df C 22.267838 21.850805 23.555856 0.001613 -0.002080 -0.001520 df C 32.537723 20.516225 19.645184 0.000525 0.000176 0.000398 df C 28.454353 9.201772 19.778215 0.000189 -0.001258 0.000271 df C 28.032156 8.598872 6.981494 0.000037 -0.001159 -0.000718 df C 32.475247 19.798735 6.805588 0.000773 0.000254 -0.000226 df C 19.422170 14.443882 2.993474 0.002515 0.000773 0.001379 df C 22.046096 3.842157 7.673229 -0.000972 0.000450 0.001442 df C 20.747472 3.587408 18.760008 0.000991 0.001387 -0.001381 df C 19.810803 14.380470 23.451403 -0.001342 -0.000520 -0.000639 df H 4.557753 14.673617 5.691019 0.000258 -0.000609 0.000132 df H 6.740613 17.283600 5.569891 0.000535 0.000182 -0.000782 df H 3.936193 17.484692 7.482086 -0.000531 0.000211 0.000315 df H 11.976492 6.488267 8.442188 0.000201 -0.000092 -0.000623 df H 14.754230 5.751425 6.659299 0.000119 0.000798 0.000811 df H 11.780024 6.261296 5.061293 -0.000039 0.000503 0.000606 df H 4.819301 14.327199 21.127484 0.000935 -0.000380 -0.000453 df H 5.140604 14.585237 17.760046 -0.000256 -0.000419 0.000341 df H 4.932995 17.402709 19.638354 0.000493 0.000455 -0.000453 df H 14.806923 4.786780 18.676473 0.000295 0.000600 -0.000357 df H 11.893491 5.289531 20.349128 0.000472 0.000237 0.000365 df H 14.505239 7.411985 20.794037 -0.000503 0.000134 -0.000230 df H 4.485056 24.587142 20.702486 -0.000417 -0.000099 0.000141 df H 2.737450 24.789642 17.809579 -0.000741 -0.000444 0.000503 df H 5.478276 26.744742 18.284119 0.000117 0.001535 0.000586 df H 3.774249 21.717194 7.896253 -0.000601 -0.002038 0.000123 df H 4.358719 24.025630 5.468865 0.000157 0.000721 -0.000347 df H 2.897213 24.972714 8.375371 -0.000486 0.001063 -0.000211 df H 13.534965 20.934957 1.265987 -0.000970 -0.001366 0.000544 df H 16.513912 19.748883 2.393928 0.000166 0.000336 0.000174 df H 15.188767 22.549874 3.770090 -0.000155 0.000715 0.000723 df H 16.227193 20.177265 24.376903 0.000796 -0.000111 -0.000235 df H 13.902950 18.535828 22.521892 0.000172 -0.000793 -0.001142 df H 12.918071 20.762519 24.907248 -0.000714 0.001181 -0.000094 df H 11.076097 28.415820 20.984835 0.000198 -0.000042 0.000031 df H 8.659409 29.390341 18.819049 -0.000507 -0.000866 -0.000236 df H 10.509667 31.729825 20.456112 0.000664 0.000223 -0.000667 df H 22.038935 32.925008 17.989393 -0.000217 0.000449 0.000024 df H 24.586904 31.674721 19.852549 0.000523 -0.000419 -0.000200 df H 21.948527 33.228055 21.368256 -0.000628 -0.000501 -0.000377 df H 22.735454 33.718327 6.080934 -0.000169 -0.000075 0.000336 df H 23.284321 30.410060 5.515887 -0.000355 0.000071 -0.000532 df H 25.263681 32.110124 7.677034 0.000493 -0.000467 0.000225 df H 9.523074 29.144599 6.591799 0.000049 -0.000280 0.000635 df H 11.526045 31.472916 5.094404 0.000457 -0.000153 0.000211 df H 11.540741 31.109218 8.472697 -0.000036 0.000076 0.000072 df H 24.325259 22.374842 1.802221 -0.000446 0.001076 0.000754 df H 21.169648 21.123583 1.804385 0.000342 -0.000108 0.000091 df H 23.448100 19.946514 4.026383 -0.001417 0.000186 0.001281 df H 30.643297 28.928414 5.798034 0.000062 0.000646 0.001585 df H 32.255761 29.652587 8.675511 -0.000802 -0.000516 -0.001286 df H 29.022329 30.571045 8.256594 0.000604 -0.000284 -0.001209 df H 32.062714 29.806834 18.046058 0.000217 0.001212 -0.000252 df H 32.402406 26.449953 18.459440 0.001731 -0.001221 0.000110 df H 31.085840 28.346441 20.951550 -0.000677 0.000168 0.000049 df H 20.967542 20.356281 24.169051 -0.000723 0.000010 0.000134 df H 21.196615 23.406145 22.700198 -0.000113 0.000935 -0.000737 df H 23.371756 22.536806 25.173415 0.001332 -0.000582 -0.000288 df H 33.098466 22.394001 18.980231 -0.000872 -0.000488 0.000159 df H 34.174687 19.525090 20.438049 -0.000861 -0.000129 -0.000596 df H 31.055562 20.700350 21.074013 0.000971 -0.000274 -0.000118 df H 29.174811 9.067786 17.840272 0.000866 0.000165 -0.000910 df H 27.178257 7.614787 20.175045 -0.000898 -0.000169 0.000539 df H 30.036835 9.227807 21.119345 0.000935 0.000316 -0.000184 df H 27.593740 6.719231 7.741941 0.000006 -0.000447 0.000212 df H 29.815579 8.524184 5.924333 0.000171 -0.000178 -0.000389 df H 26.496275 9.254548 5.757487 0.000028 0.001145 0.000064 df H 32.544424 21.870358 6.809120 -0.000444 0.000009 0.000554 df H 33.577293 19.024104 5.230001 -0.000396 -0.000512 0.000508 df H 33.205645 19.071874 8.600095 0.000531 -0.000224 -0.000430 df H 19.758752 13.165409 1.396447 0.001289 -0.000475 0.000823 df H 19.495262 16.415318 2.354895 -0.000428 0.000331 -0.000122 df H 17.572737 14.050769 3.845542 -0.000950 -0.000531 0.000346 df H 21.603668 3.624123 5.658054 -0.000488 0.000192 -0.000171 df H 21.714846 2.043865 8.652934 -0.000882 -0.000611 -0.000068 df H 24.020566 4.437531 7.890424 0.002257 0.000186 -0.001372 df H 21.297428 3.482989 20.759168 0.000130 0.000080 0.000493 df H 21.574763 1.991775 17.722942 0.000624 -0.000394 -0.000234 df H 18.680910 3.550733 18.615255 -0.001756 -0.000162 0.001404 df H 21.614756 14.811791 22.521991 0.001368 0.000741 -0.000810 df H 20.076456 12.936901 24.915890 -0.001306 -0.001382 -0.000880 df H 19.018986 16.108213 24.287831 0.000043 0.001007 0.000139 df binding energy -20.8132394Ha -566.35730eV -13060.766kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.1229043Ha Electrostatic = -2.9655862Ha Exchange-correlation = 7.3538548Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3845260Ha ===================== Total DFT-D energy = -18978.9956495Ha Total Energy Binding E Time Iter Ef -18978.995649Ha -20.8132394Ha 70.7m 15 Df binding energy extrapolated to T=0K -20.8132394 Ha -566.35730 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 76 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.905744 11.200295 9.383257 2 S 7.675398 12.150046 11.241654 3 Au 8.377023 9.840377 4.667547 4 S 6.914150 9.876507 2.727629 5 Au 9.539576 12.826212 7.024721 6 Au 11.527592 14.138147 8.634907 7 Au 7.273223 13.423820 5.364623 8 Au 7.741100 8.206789 6.975713 9 Au 5.660888 9.288209 8.642177 10 Au 8.433953 5.936985 5.353341 11 Au 12.351178 11.932631 7.014936 12 Au 14.500233 10.744565 8.163058 13 Au 11.574606 14.252430 5.830143 14 Au 14.308025 10.638980 5.371014 15 Au 7.147864 11.115494 7.042201 16 S 4.794800 8.234748 10.617305 17 S 15.428626 9.990360 3.341317 18 Au 12.690203 8.970525 7.037995 19 Au 11.576702 10.330727 9.354756 20 S 12.964796 10.830227 11.273915 21 Au 10.654861 11.489740 4.644433 22 S 11.525782 12.751908 2.742613 23 Au 12.774633 6.633134 8.705183 24 S 11.240327 16.539257 5.087749 25 S 11.086027 15.325552 10.667459 26 Au 10.473815 6.964225 7.040843 27 S 14.078915 6.413743 10.709907 28 Au 12.875512 6.453655 5.889760 29 S 15.052156 5.680460 5.133492 30 S 16.645906 9.903160 8.934930 31 Au 8.300624 5.778518 8.162919 32 S 6.537848 4.261820 8.851565 33 S 7.300731 5.379493 3.321405 34 S 7.320825 14.671333 3.318025 35 Au 9.462993 8.435291 9.327709 36 S 9.243705 6.954737 11.227149 37 Au 10.952552 8.683675 4.707839 38 S 11.643632 7.392602 2.774702 39 Au 7.147876 13.588490 8.164026 40 Au 5.499611 9.321866 5.837613 41 S 3.716587 7.857415 5.044492 42 S 6.749349 15.844947 8.956726 43 Au 5.636120 6.226759 9.761911 44 Au 5.491300 6.606307 4.158211 45 Au 8.898206 15.625209 9.869907 46 Au 9.283568 15.646965 4.154409 47 Au 15.387451 8.147364 9.829813 48 Au 15.251918 7.821874 4.203188 49 Au 11.083679 5.357245 3.816557 50 S 10.481523 3.264040 4.731927 51 Au 11.055195 3.540574 6.998985 52 Au 10.431722 5.222229 10.153945 53 S 11.702352 3.445466 9.255529 54 Au 13.525816 13.257264 3.888915 55 S 15.634731 13.778559 4.820877 56 Au 15.090729 14.111308 7.081389 57 Au 13.906495 12.727449 10.255048 58 S 14.815213 14.707606 9.348781 59 Au 5.412498 11.367725 3.749897 60 S 3.922448 12.956002 4.660071 61 Au 3.830801 12.306108 6.921063 62 Au 5.604612 12.003882 10.118339 63 S 3.447857 11.793778 9.185965 64 Au 9.993069 10.004224 7.013513 65 C 2.868158 8.585307 3.580514 66 C 6.866017 3.605611 3.525256 67 C 2.974366 8.174381 10.360581 68 C 7.148951 3.287722 10.283843 69 C 2.450057 13.171892 9.872252 70 C 2.267419 12.536209 3.976872 71 C 7.808037 10.957096 1.549377 72 C 7.598299 10.750476 12.426796 73 C 5.571665 15.793531 10.367761 74 C 11.929786 16.949255 10.470210 75 C 12.351434 16.893651 3.665553 76 C 6.004931 15.942334 3.525022 77 C 12.067380 11.437561 1.578770 78 C 16.104991 15.409838 4.152972 79 C 16.526953 14.871910 9.999877 80 C 11.783632 11.562948 12.465222 81 C 17.218222 10.856719 10.395784 82 C 15.057395 4.869368 10.466181 83 C 14.833978 4.550327 3.694448 84 C 17.185160 10.477039 3.601362 85 C 10.277770 7.643373 1.584078 86 C 11.666291 2.033182 4.060498 87 C 10.979089 1.898375 9.927369 88 C 10.483426 7.609817 12.409948 89 H 2.411859 7.764944 3.011557 90 H 3.566979 9.146087 2.947460 91 H 2.082944 9.252501 3.959349 92 H 6.337687 3.433443 4.467413 93 H 7.807602 3.043523 3.523949 94 H 6.233720 3.313335 2.678321 95 H 2.550264 7.581627 11.180183 96 H 2.720291 7.718175 9.398211 97 H 2.610428 9.209117 10.392169 98 H 7.835486 2.533055 9.883164 99 H 6.293764 2.799099 10.768295 100 H 7.675842 3.922254 11.003730 101 H 2.373389 13.010955 10.955284 102 H 1.448596 13.118114 9.424423 103 H 2.898979 14.152708 9.675539 104 H 1.997247 11.492244 4.178517 105 H 2.306535 12.713816 2.893999 106 H 1.533139 13.214991 4.432056 107 H 7.162395 11.078302 0.669931 108 H 8.738786 10.450659 1.266812 109 H 8.037549 11.932879 1.995045 110 H 8.587061 10.677349 12.899702 111 H 7.357124 9.808738 11.918072 112 H 6.835949 10.987052 13.180348 113 H 5.861218 15.037004 11.104696 114 H 4.582362 15.552699 9.958612 115 H 5.561476 16.790700 10.824909 116 H 11.662502 17.423164 9.519577 117 H 13.010829 16.761540 10.505517 118 H 11.614660 17.583530 11.307594 119 H 12.031084 17.842970 3.217892 120 H 12.321532 16.092311 2.918881 121 H 13.368964 16.991946 4.062512 122 H 5.039394 15.422658 3.488230 123 H 6.099320 16.654750 2.695843 124 H 6.107097 16.462289 4.483558 125 H 12.872373 11.840257 0.953695 126 H 11.202495 11.178119 0.954840 127 H 12.408200 10.555240 2.130670 128 H 16.215734 15.308257 3.068187 129 H 17.069014 15.691473 4.590883 130 H 15.357955 16.177500 4.369201 131 H 16.966858 15.773098 9.549563 132 H 17.146615 13.996713 9.768315 133 H 16.449918 15.000291 11.087083 134 H 11.095545 10.772080 12.789711 135 H 11.216766 12.385998 12.012427 136 H 12.367801 11.925964 13.321198 137 H 17.514954 11.850395 10.043906 138 H 18.084466 10.332232 10.815350 139 H 16.433896 10.954154 11.151887 140 H 15.438645 4.798466 9.440666 141 H 14.382114 4.029572 10.676174 142 H 15.894809 4.883145 11.175876 143 H 14.601978 3.555664 4.096859 144 H 15.777725 4.510804 3.135022 145 H 14.021225 4.897296 3.046731 146 H 17.221768 11.573295 3.603231 147 H 17.768338 10.067122 2.767597 148 H 17.571670 10.092401 4.550974 149 H 10.455881 6.966835 0.738968 150 H 10.316448 8.686612 1.246157 151 H 9.299092 7.435347 2.034973 152 H 11.432169 1.917803 2.994113 153 H 11.491002 1.081567 4.578936 154 H 12.711136 2.348240 4.175433 155 H 11.270114 1.843118 10.985279 156 H 11.416873 1.054002 9.378577 157 H 9.885512 1.878967 9.850769 158 H 11.438037 7.838062 11.918124 159 H 10.624003 6.845913 13.184921 160 H 10.064414 8.524099 12.852567 ---------------------------------------------------------------------- Energy is -20.813239429 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.868 4.544 Dihedral: 7 39 9 40 -6.876 -5.496 Dihedral: 40 9 31 10 6.346 5.258 Dihedral: 10 31 23 28 -6.646 -5.341 Dihedral: 28 23 12 14 6.105 4.829 Dihedral: 14 12 6 13 -6.669 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 76 -18978.9956495 -0.0006710 0.003748 0.038430 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.611417Ha -20.4290072Ha 1.44E-02 70.8m 1 Ef -18978.605082Ha -20.4226722Ha 1.13E-02 70.9m 2 Ef -18978.612687Ha -20.4302767Ha 2.40E-03 70.9m 3 Ef -18978.612064Ha -20.4296536Ha 1.15E-03 71.0m 4 Ef -18978.611955Ha -20.4295450Ha 7.35E-04 71.0m 5 Ef -18978.611927Ha -20.4295174Ha 4.99E-04 71.0m 6 Ef -18978.611932Ha -20.4295215Ha 9.10E-05 71.1m 7 Ef -18978.611951Ha -20.4295411Ha 3.80E-05 71.1m 8 Ef -18978.611955Ha -20.4295453Ha 1.90E-05 71.2m 9 Ef -18978.611957Ha -20.4295469Ha 1.06E-05 71.2m 10 Ef -18978.611958Ha -20.4295478Ha 6.34E-06 71.3m 11 Ef -18978.611959Ha -20.4295487Ha 2.50E-06 71.3m 12 Ef -18978.611959Ha -20.4295491Ha 1.15E-06 71.4m 13 Ef -18978.611959Ha -20.4295493Ha 7.05E-07 71.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16997Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11271Ha -3.067eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.833009 21.166611 17.730542 -0.000180 -0.000741 0.000605 df S 14.505746 22.940609 21.246535 0.000179 0.000523 -0.000887 df Au 15.836692 18.593384 8.827712 0.000609 -0.000503 0.000869 df S 13.090730 18.674196 5.157887 0.000510 0.000240 0.000517 df Au 18.026758 24.228156 13.273458 0.000037 -0.001484 0.000207 df Au 21.786637 26.716945 16.310273 0.003398 0.008439 0.001482 df Au 13.734105 25.364185 10.140832 -0.005232 0.006630 -0.001787 df Au 14.625952 15.515816 13.191637 0.000012 0.000998 -0.000878 df Au 10.689149 17.550337 16.327882 -0.008502 -0.000607 0.001547 df Au 15.938046 11.220992 10.124072 -0.002869 -0.008913 -0.002584 df Au 23.343515 22.551557 13.249686 0.000695 0.000715 0.000048 df Au 27.408520 20.306481 15.431871 -0.007642 -0.002421 0.000446 df Au 21.872053 26.940469 11.013236 -0.004105 -0.008001 -0.001124 df Au 27.035260 20.106695 10.154890 0.007222 0.000950 -0.000656 df Au 13.496470 21.009035 13.303791 -0.000804 0.000326 0.000671 df S 9.061735 15.558638 20.065939 0.000818 -0.000190 0.001088 df S 29.151479 18.876625 6.317823 -0.000825 -0.000771 -0.001101 df Au 23.984676 16.953821 13.294948 -0.000530 0.001152 -0.000221 df Au 21.869975 19.516295 17.671431 -0.000066 0.000787 0.000059 df S 24.475244 20.467028 21.300851 -0.001019 0.000618 -0.000976 df Au 20.139795 21.719333 8.774460 0.000293 -0.001524 0.000373 df S 21.789797 24.089438 5.173576 0.000524 0.001458 -0.001257 df Au 24.144681 12.528113 16.441963 0.005308 -0.007167 0.002690 df S 21.245725 31.260961 9.608387 -0.000407 -0.000012 0.001780 df S 20.950048 28.961912 20.154644 0.000251 -0.000803 0.000898 df Au 19.796919 13.149130 13.306055 -0.000322 -0.001119 -0.000028 df S 26.612324 12.122181 20.234360 -0.000049 0.001599 0.000929 df Au 24.334017 12.187425 11.124426 -0.004988 0.006888 -0.001317 df S 28.447372 10.729504 9.693781 0.000325 0.001203 0.001473 df S 31.460074 18.717686 16.886917 -0.000851 -0.000899 -0.000496 df Au 15.682825 10.920097 15.428677 0.001753 0.008821 0.001656 df S 12.358508 8.045931 16.732043 -0.000186 -0.000404 -0.001370 df S 13.797669 10.168861 6.280606 0.000122 0.000728 0.000280 df S 13.833789 27.722482 6.271828 0.000112 -0.000965 -0.000873 df Au 17.882436 15.935278 17.625945 0.000975 -0.001628 -0.000754 df S 17.481132 13.145447 21.227265 -0.000180 -0.000383 -0.000366 df Au 20.690791 16.409691 8.907610 -0.001478 -0.000018 0.001339 df S 21.985961 13.985425 5.241900 -0.000882 0.000497 -0.000105 df Au 13.503766 25.684324 15.429373 0.006188 -0.006565 0.000883 df Au 10.383207 17.625413 11.025043 0.010311 0.001164 -0.000601 df S 7.019942 14.845857 9.525997 0.000106 -0.001350 0.000868 df S 12.747598 29.948876 16.933949 0.000336 0.000951 -0.000812 df Au 10.651735 11.758534 18.451025 -0.000370 0.000312 0.000241 df Au 10.371417 12.484304 7.860094 0.000137 -0.000117 -0.000269 df Au 16.811385 29.530462 18.652212 -0.000650 0.000459 0.000662 df Au 17.545672 29.573652 7.848358 0.000343 0.000609 -0.000576 df Au 29.083264 15.399002 18.575021 0.000254 0.000671 0.000233 df Au 28.821052 14.773889 7.945519 0.000543 0.000409 -0.000303 df Au 20.933249 10.123765 7.208029 0.000256 0.000461 -0.000304 df S 19.812462 6.158341 8.939843 -0.000594 -0.001635 -0.000879 df Au 20.897733 6.669062 13.221259 -0.000596 0.001728 0.000507 df Au 19.719556 9.869820 19.191105 -0.000872 -0.000071 -0.000293 df S 22.112522 6.498287 17.488160 0.001037 -0.001432 0.000636 df Au 25.571231 25.047890 7.341582 -0.000755 0.000627 0.000944 df S 29.552871 26.034927 9.111179 0.001564 0.001431 -0.000597 df Au 28.533746 26.679067 13.386939 -0.000749 -0.001692 -0.000831 df Au 26.267798 24.058687 19.375487 -0.000151 -0.001148 0.000379 df S 28.006415 27.797713 17.669791 -0.001391 0.001783 0.001906 df Au 10.236720 21.495280 7.085056 -0.000355 -0.001592 -0.000494 df S 7.398811 24.486811 8.803138 -0.000159 0.001869 -0.000668 df Au 7.217391 23.265243 13.076038 0.001493 -0.001056 0.000184 df Au 10.592267 22.673361 19.117677 0.000073 0.001277 -0.000306 df S 6.506198 22.292869 17.354757 -0.001254 -0.000120 0.000511 df Au 18.883774 18.907386 13.251474 -0.000437 0.001153 -0.000731 df C 5.418718 16.226380 6.761291 -0.001423 0.001194 -0.001181 df C 12.967564 6.815434 6.657625 -0.000437 -0.001089 -0.000538 df C 5.617368 15.441621 19.581000 -0.002198 -0.000082 0.000221 df C 13.515289 6.208667 19.442279 -0.000149 -0.000739 0.000448 df C 4.634126 24.901729 18.657837 0.001720 -0.002611 -0.000620 df C 4.279762 23.680912 7.512461 0.001649 0.000554 0.000292 df C 14.774786 20.717615 2.926767 -0.000777 -0.001472 0.000234 df C 14.362639 20.294277 23.486802 0.000301 0.000574 0.000427 df C 10.525686 29.842798 19.603651 -0.001298 0.000436 0.000906 df C 22.540013 32.034544 19.788536 0.001027 0.001736 0.000330 df C 23.345769 31.923309 6.916337 0.000806 0.000731 -0.000875 df C 11.349402 30.130995 6.655992 -0.001266 0.001342 -0.000280 df C 22.810558 21.596127 2.981399 0.001153 0.000964 -0.001858 df C 30.425998 29.134528 7.843496 -0.000309 -0.002661 0.000325 df C 31.240987 28.094672 18.900506 -0.001520 0.000068 -0.000250 df C 22.248991 21.853123 23.555297 0.001957 -0.001945 -0.001320 df C 32.537784 20.522985 19.652368 0.001121 0.000606 0.001360 df C 28.461673 9.203722 19.779786 0.000424 -0.002359 0.000093 df C 28.028601 8.595700 6.975428 -0.000147 -0.001624 -0.000879 df C 32.477682 19.792603 6.801152 0.002321 0.000459 -0.000394 df C 19.404778 14.454553 2.989484 0.002546 0.000295 0.000911 df C 22.058612 3.840459 7.675128 -0.001596 0.000798 0.001493 df C 20.736263 3.582246 18.759669 0.001270 0.001478 -0.001330 df C 19.822732 14.393294 23.460155 -0.000996 0.000170 -0.000121 df H 4.555283 14.681776 5.682143 0.000724 -0.000234 0.000215 df H 6.745820 17.278357 5.571278 -0.000083 -0.000502 0.000028 df H 3.945471 17.494591 7.478810 0.000184 -0.000051 0.000171 df H 11.981422 6.490738 8.442395 0.000599 0.000080 -0.001224 df H 14.743316 5.750671 6.643549 -0.000371 0.001124 0.000835 df H 11.761644 6.265912 5.066267 0.000141 0.000339 0.001107 df H 4.815924 14.313121 21.120935 0.001104 -0.000045 -0.000990 df H 5.140832 14.593317 17.757306 -0.000119 0.000055 0.000907 df H 4.931960 17.394925 19.649610 0.000838 -0.000254 -0.000608 df H 14.805796 4.777885 18.685440 0.000222 0.001002 -0.000141 df H 11.899556 5.295820 20.364886 0.000845 0.000536 0.000135 df H 14.522987 7.404897 20.793917 -0.000571 -0.000373 -0.000585 df H 4.481589 24.598124 20.705585 -0.000521 0.000040 0.000707 df H 2.743086 24.817897 17.805416 -0.000828 -0.000259 0.000307 df H 5.491291 26.753175 18.290314 0.000105 0.001902 0.000444 df H 3.777142 21.705211 7.889624 -0.000709 -0.001985 0.000147 df H 4.344834 24.019533 5.465840 0.000090 0.000563 -0.000532 df H 2.885793 24.949979 8.381598 -0.000350 0.000783 -0.000039 df H 13.551802 20.964803 1.273295 -0.000205 -0.001188 0.001111 df H 16.522589 19.751847 2.380783 -0.000453 0.000688 0.000412 df H 15.227197 22.553894 3.769912 -0.000289 0.000039 0.000116 df H 16.230410 20.159248 24.375468 -0.000069 -0.000029 -0.000691 df H 13.904951 18.513575 22.533114 0.000325 -0.000280 -0.000529 df H 12.925942 20.744656 24.911214 -0.000324 0.001048 -0.000515 df H 11.069020 28.403158 20.984682 -0.000100 0.000268 -0.000487 df H 8.657218 29.393503 18.828557 0.000019 -0.000924 -0.000078 df H 10.510418 31.721059 20.476890 0.000695 -0.000228 -0.000892 df H 22.047373 32.922956 17.988576 0.000217 -0.000059 0.000891 df H 24.580171 31.681486 19.863204 -0.000410 -0.000325 -0.000492 df H 21.934806 33.235624 21.362346 -0.000434 -0.000790 -0.001008 df H 22.736160 33.709518 6.060095 -0.000104 -0.000391 0.000506 df H 23.298549 30.398850 5.518841 -0.000147 0.000370 -0.000007 df H 25.265926 32.115705 7.668244 0.000136 -0.000735 0.000045 df H 9.526854 29.150074 6.574780 0.000701 -0.000095 0.000614 df H 11.535087 31.483854 5.098495 0.000235 -0.000408 0.000886 df H 11.536880 31.103876 8.470463 -0.000012 -0.000299 -0.000669 df H 24.313982 22.369447 1.789134 -0.000830 0.001185 0.001468 df H 21.165744 21.093816 1.824595 0.000380 -0.000083 0.000707 df H 23.472652 19.931478 4.019291 -0.001408 -0.000396 0.001073 df H 30.642290 28.937545 5.790507 0.000268 0.000257 0.000053 df H 32.243453 29.677024 8.681839 0.000149 -0.000257 -0.000576 df H 28.999518 30.576771 8.255114 -0.000594 0.001050 -0.000582 df H 32.083260 29.788074 18.040209 0.000405 0.001152 -0.000424 df H 32.403627 26.433525 18.461488 0.002008 -0.001534 -0.000275 df H 31.103694 28.347237 20.956278 -0.000551 0.000400 0.000713 df H 20.960819 20.357249 24.183958 -0.000374 0.000619 0.000079 df H 21.160440 23.395007 22.701920 0.000021 0.000362 -0.000113 df H 23.349006 22.557248 25.164933 0.000557 -0.000600 -0.000735 df H 33.102442 22.397571 18.984055 -0.001084 -0.000607 0.000146 df H 34.166736 19.528579 20.454816 -0.001144 -0.000038 -0.000687 df H 31.045475 20.711507 21.068146 0.001148 -0.000378 -0.000592 df H 29.192383 9.074553 17.849893 0.000388 0.000241 0.000516 df H 27.184176 7.619516 20.162102 -0.000151 0.000842 0.000083 df H 30.035415 9.228376 21.126838 0.000322 0.000437 -0.000914 df H 27.582157 6.719732 7.734967 -0.000037 0.000131 0.000036 df H 29.809572 8.519289 5.917401 -0.000347 0.000075 -0.000212 df H 26.497376 9.255987 5.751977 0.000717 0.000876 0.000481 df H 32.547147 21.861067 6.795660 -0.000512 -0.001074 0.000655 df H 33.582446 19.010162 5.234498 -0.000542 -0.000029 0.001121 df H 33.196417 19.076962 8.601015 -0.000097 0.000208 -0.001254 df H 19.721342 13.164811 1.399064 0.000699 -0.000154 0.000997 df H 19.485641 16.420642 2.338543 -0.000681 0.000030 0.000053 df H 17.554994 14.083196 3.845441 -0.000363 -0.000258 -0.000174 df H 21.633993 3.634527 5.654181 -0.000589 0.000304 -0.000492 df H 21.720717 2.036936 8.645639 -0.000807 -0.000913 0.000294 df H 24.033570 4.431182 7.914689 0.002751 0.000210 -0.001146 df H 21.266896 3.487180 20.763985 0.000079 0.000063 0.000323 df H 21.576812 1.982636 17.738990 0.000796 -0.000388 -0.000244 df H 18.670498 3.545621 18.594290 -0.002038 0.000035 0.001410 df H 21.626334 14.819732 22.532992 0.000748 0.000534 -0.000309 df H 20.088644 12.955066 24.928229 -0.001207 -0.001138 -0.001222 df H 19.030106 16.122577 24.287107 0.000331 0.000486 -0.000210 df binding energy -20.8141925Ha -566.38324eV -13061.364kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.1220539Ha Electrostatic = -2.9663948Ha Exchange-correlation = 7.3529770Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3846432Ha ===================== Total DFT-D energy = -18978.9966026Ha Total Energy Binding E Time Iter Ef -18978.996603Ha -20.8141925Ha 71.6m 15 Df binding energy extrapolated to T=0K -20.8141925 Ha -566.38324 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 77 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.907645 11.200888 9.382599 2 S 7.676110 12.139648 11.243182 3 Au 8.380416 9.839195 4.671424 4 S 6.927316 9.881959 2.729436 5 Au 9.539350 12.820988 7.024012 6 Au 11.528992 14.137999 8.631025 7 Au 7.267775 13.422149 5.366297 8 Au 7.739720 8.210616 6.980714 9 Au 5.656454 9.287238 8.640343 10 Au 8.434051 5.937893 5.357428 11 Au 12.352856 11.933770 7.011432 12 Au 14.503964 10.745727 8.166194 13 Au 11.574192 14.256282 5.827953 14 Au 14.306443 10.640005 5.373737 15 Au 7.142024 11.117503 7.040063 16 S 4.795264 8.233277 10.618438 17 S 15.426298 9.989080 3.343248 18 Au 12.692144 8.971576 7.035383 19 Au 11.573092 10.327579 9.351319 20 S 12.951741 10.830685 11.271925 21 Au 10.657521 11.493376 4.643244 22 S 11.530664 12.747582 2.737738 23 Au 12.776815 6.629592 8.700712 24 S 11.242753 16.542588 5.084539 25 S 11.086288 15.325984 10.665378 26 Au 10.476078 6.958220 7.041261 27 S 14.082635 6.414782 10.707562 28 Au 12.877007 6.449307 5.886793 29 S 15.053701 5.677809 5.129728 30 S 16.647954 9.904973 8.936172 31 Au 8.298994 5.778667 8.164504 32 S 6.539841 4.257723 8.854216 33 S 7.301412 5.381129 3.323553 34 S 7.320526 14.670106 3.318909 35 Au 9.462978 8.432586 9.327248 36 S 9.250617 6.956271 11.232985 37 Au 10.949095 8.683634 4.713704 38 S 11.634469 7.400768 2.773894 39 Au 7.145885 13.591559 8.164873 40 Au 5.494557 9.326967 5.834202 41 S 3.714794 7.856089 5.040941 42 S 6.745738 15.848263 8.961060 43 Au 5.636656 6.222348 9.763862 44 Au 5.488318 6.606409 4.159383 45 Au 8.896202 15.626848 9.870326 46 Au 9.284770 15.649703 4.153172 47 Au 15.390200 8.148801 9.829478 48 Au 15.251444 7.818005 4.204587 49 Au 11.077398 5.357266 3.814324 50 S 10.484304 3.258854 4.730761 51 Au 11.058604 3.529115 6.996389 52 Au 10.435140 5.222884 10.155495 53 S 11.701443 3.438745 9.254336 54 Au 13.531713 13.254773 3.884998 55 S 15.638706 13.777090 4.821428 56 Au 15.099408 14.117954 7.084063 57 Au 13.900320 12.731309 10.253066 58 S 14.820357 14.709916 9.350451 59 Au 5.417039 11.374812 3.749250 60 S 3.915282 12.957862 4.658420 61 Au 3.819279 12.311436 6.919541 62 Au 5.605186 11.998226 10.116639 63 S 3.442932 11.796878 9.183742 64 Au 9.992863 10.005358 7.012378 65 C 2.867462 8.586631 3.577921 66 C 6.862139 3.606572 3.523063 67 C 2.972583 8.171354 10.361819 68 C 7.151983 3.285485 10.288411 69 C 2.452274 13.177428 9.873302 70 C 2.264752 12.531399 3.975423 71 C 7.818480 10.963290 1.548778 72 C 7.600381 10.739269 12.428681 73 C 5.569953 15.792129 10.373806 74 C 11.927661 16.951950 10.471642 75 C 12.354049 16.893088 3.659968 76 C 6.005845 15.944636 3.522199 77 C 12.070828 11.428178 1.577688 78 C 16.100745 15.417328 4.150599 79 C 16.532018 14.867060 10.001717 80 C 11.773659 11.564174 12.464926 81 C 17.218254 10.860296 10.399585 82 C 15.061269 4.870400 10.467012 83 C 14.832097 4.548648 3.691237 84 C 17.186449 10.473794 3.599015 85 C 10.268566 7.649020 1.581967 86 C 11.672915 2.032283 4.061503 87 C 10.973158 1.895643 9.927189 88 C 10.489738 7.616603 12.414579 89 H 2.410552 7.769261 3.006861 90 H 3.569734 9.143313 2.948193 91 H 2.087854 9.257739 3.957616 92 H 6.340295 3.434751 4.467523 93 H 7.801827 3.043124 3.515615 94 H 6.223994 3.315778 2.680953 95 H 2.548477 7.574177 11.176717 96 H 2.720411 7.722451 9.396762 97 H 2.609881 9.204998 10.398126 98 H 7.834890 2.528348 9.887909 99 H 6.296974 2.802427 10.776634 100 H 7.685234 3.918503 11.003667 101 H 2.371555 13.016767 10.956924 102 H 1.451579 13.133065 9.422221 103 H 2.905866 14.157171 9.678817 104 H 1.998777 11.485903 4.175009 105 H 2.299187 12.710590 2.892398 106 H 1.527096 13.202960 4.435351 107 H 7.171305 11.094096 0.673799 108 H 8.743378 10.452227 1.259856 109 H 8.057885 11.935007 1.994951 110 H 8.588763 10.667815 12.898942 111 H 7.358183 9.796962 11.924011 112 H 6.840114 10.977599 13.182447 113 H 5.857473 15.030304 11.104616 114 H 4.581203 15.554372 9.963643 115 H 5.561874 16.786062 10.835904 116 H 11.666967 17.422078 9.519145 117 H 13.007266 16.765120 10.511155 118 H 11.607400 17.587535 11.304467 119 H 12.031458 17.838309 3.206864 120 H 12.329061 16.086378 2.920445 121 H 13.370152 16.994899 4.057860 122 H 5.041394 15.425555 3.479224 123 H 6.104105 16.660538 2.698007 124 H 6.105054 16.459462 4.482376 125 H 12.866405 11.837401 0.946769 126 H 11.200430 11.162367 0.965534 127 H 12.421192 10.547284 2.126917 128 H 16.215201 15.313090 3.064204 129 H 17.062501 15.704405 4.594231 130 H 15.345884 16.180531 4.368418 131 H 16.977730 15.763170 9.546468 132 H 17.147261 13.988019 9.769399 133 H 16.459366 15.000712 11.089585 134 H 11.091988 10.772592 12.797599 135 H 11.197622 12.380105 12.013339 136 H 12.355762 11.936782 13.316709 137 H 17.517058 11.852284 10.045929 138 H 18.080258 10.334079 10.824222 139 H 16.428558 10.960057 11.148783 140 H 15.447944 4.802047 9.445757 141 H 14.385247 4.032074 10.669325 142 H 15.894057 4.883446 11.179841 143 H 14.595849 3.555929 4.093168 144 H 15.774546 4.508213 3.131354 145 H 14.021807 4.898057 3.043815 146 H 17.223208 11.568378 3.596108 147 H 17.771065 10.059744 2.769977 148 H 17.566788 10.095094 4.551461 149 H 10.436085 6.966518 0.740353 150 H 10.311357 8.689430 1.237504 151 H 9.289703 7.452507 2.034920 152 H 11.448216 1.923309 2.992064 153 H 11.494108 1.077900 4.575075 154 H 12.718017 2.344880 4.188273 155 H 11.253957 1.845336 10.987828 156 H 11.417957 1.049166 9.387069 157 H 9.880002 1.876262 9.839674 158 H 11.444163 7.842265 11.923946 159 H 10.630453 6.855526 13.191450 160 H 10.070298 8.531700 12.852183 ---------------------------------------------------------------------- Energy is -20.814192526 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 6.043 4.544 Dihedral: 7 39 9 40 -6.893 -5.496 Dihedral: 40 9 31 10 6.320 5.258 Dihedral: 10 31 23 28 -6.674 -5.341 Dihedral: 28 23 12 14 6.198 4.829 Dihedral: 14 12 6 13 -6.778 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 77 -18978.9966026 -0.0009531 0.002751 0.049563 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.611586Ha -20.4291763Ha 1.44E-02 71.7m 1 Ef -18978.605752Ha -20.4233423Ha 1.13E-02 71.8m 2 Ef -18978.613382Ha -20.4309718Ha 2.42E-03 71.8m 3 Ef -18978.612752Ha -20.4303424Ha 1.19E-03 71.9m 4 Ef -18978.612640Ha -20.4302300Ha 7.71E-04 71.9m 5 Ef -18978.612606Ha -20.4301959Ha 5.03E-04 72.0m 6 Ef -18978.612608Ha -20.4301976Ha 9.10E-05 72.0m 7 Ef -18978.612627Ha -20.4302171Ha 3.82E-05 72.1m 8 Ef -18978.612632Ha -20.4302216Ha 1.90E-05 72.1m 9 Ef -18978.612633Ha -20.4302231Ha 1.06E-05 72.2m 10 Ef -18978.612634Ha -20.4302240Ha 6.32E-06 72.2m 11 Ef -18978.612635Ha -20.4302249Ha 2.50E-06 72.3m 12 Ef -18978.612635Ha -20.4302253Ha 1.15E-06 72.3m 13 Ef -18978.612636Ha -20.4302255Ha 6.98E-07 72.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17006Ha -4.627eV Energy of Lowest Unoccupied Molecular Orbital: -0.11294Ha -3.073eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.840229 21.170047 17.728183 0.000278 -0.000565 0.000689 df S 14.507412 22.919875 21.247759 0.000544 0.000382 -0.000844 df Au 15.839580 18.586309 8.835467 0.000565 -0.000832 0.000752 df S 13.113006 18.684122 5.162193 0.001637 -0.000832 0.001082 df Au 18.026510 24.221304 13.272009 0.000244 -0.002001 0.000244 df Au 21.790524 26.718332 16.301534 0.003404 0.008262 0.001080 df Au 13.723557 25.363425 10.146365 -0.005325 0.006444 -0.001442 df Au 14.621259 15.520165 13.202591 0.000333 0.000875 -0.000482 df Au 10.681219 17.548628 16.322972 -0.008416 -0.000647 0.001402 df Au 15.939708 11.224245 10.134241 -0.002568 -0.008622 -0.001861 df Au 23.345171 22.552809 13.241888 0.000584 0.000825 -0.000355 df Au 27.413972 20.308652 15.433867 -0.007103 -0.002463 0.000591 df Au 21.869776 26.947300 11.012215 -0.004121 -0.007755 -0.000782 df Au 27.033318 20.109966 10.158170 0.006952 0.000926 -0.000438 df Au 13.487692 21.013670 13.300220 -0.001050 0.000350 0.000254 df S 9.062101 15.554720 20.064985 0.000808 0.000213 0.001207 df S 29.147562 18.872014 6.323690 -0.000935 -0.000298 -0.000764 df Au 23.990616 16.952926 13.289946 -0.000470 0.001293 -0.000349 df Au 21.866016 19.506453 17.663353 -0.000362 0.000559 0.000137 df S 24.453305 20.467208 21.296213 -0.001644 -0.000628 -0.001292 df Au 20.140393 21.724821 8.773432 0.000397 -0.001141 0.000305 df S 21.796673 24.078308 5.171316 -0.000022 0.001612 -0.001274 df Au 24.149076 12.521815 16.432170 0.005049 -0.007090 0.002133 df S 21.252329 31.267329 9.597444 -0.000167 0.000092 0.001517 df S 20.949505 28.964084 20.147627 0.000556 -0.000489 0.000794 df Au 19.801138 13.137545 13.308757 -0.000103 -0.001453 -0.000184 df S 26.619631 12.122261 20.228055 0.000654 0.000990 0.000801 df Au 24.336520 12.178137 11.122676 -0.004871 0.006683 -0.001077 df S 28.447927 10.720352 9.683987 0.000358 0.001165 0.000482 df S 31.463533 18.723839 16.892291 -0.001011 -0.000886 -0.000507 df Au 15.676925 10.918031 15.428189 0.001495 0.008720 0.001231 df S 12.362648 8.036697 16.740605 -0.000172 -0.000328 -0.001310 df S 13.796625 10.173570 6.286496 0.000389 0.000522 0.000180 df S 13.834198 27.720999 6.275899 -0.000293 -0.001109 -0.000770 df Au 17.878993 15.933200 17.625288 0.000918 -0.001370 -0.000820 df S 17.493798 13.149720 21.236697 -0.000196 -0.000272 -0.000288 df Au 20.687557 16.408341 8.918234 -0.001615 0.000022 0.001590 df S 21.969405 13.999073 5.241457 -0.000271 0.001766 0.000442 df Au 13.500762 25.692318 15.428859 0.005907 -0.006419 0.000732 df Au 10.371149 17.635560 11.021399 0.009785 0.001447 -0.000785 df S 7.015549 14.849775 9.517598 0.000344 -0.001182 -0.000105 df S 12.738664 29.954493 16.946121 0.000005 0.001059 -0.000489 df Au 10.654473 11.748686 18.454531 -0.000174 -0.000236 0.000031 df Au 10.364893 12.488360 7.864449 -0.000646 0.000266 0.000163 df Au 16.807060 29.532248 18.652832 -0.000745 0.000520 0.000632 df Au 17.549135 29.576918 7.845908 0.000483 0.000814 -0.000493 df Au 29.085673 15.402843 18.575334 0.000127 0.000531 0.000290 df Au 28.817296 14.763932 7.949569 0.000409 -0.000548 0.000155 df Au 20.922168 10.123254 7.207046 -0.000195 -0.000303 -0.000129 df S 19.820647 6.150742 8.939500 -0.000245 -0.001526 -0.000191 df Au 20.904699 6.646373 13.216238 -0.000513 0.001321 0.000091 df Au 19.724508 9.872260 19.191375 -0.000976 0.000141 -0.000125 df S 22.106207 6.487614 17.484960 0.000881 -0.001807 0.000132 df Au 25.581596 25.042508 7.337182 -0.000206 0.000675 0.000731 df S 29.558274 26.032693 9.113399 0.000932 -0.001161 0.000034 df Au 28.550131 26.692577 13.392440 -0.000681 -0.001099 0.000071 df Au 26.257395 24.066260 19.367953 0.000124 -0.000242 -0.000038 df S 28.019240 27.798211 17.670095 -0.000990 0.001195 0.001139 df Au 10.244631 21.509869 7.087446 -0.000730 -0.000884 -0.000239 df S 7.384261 24.485991 8.801349 -0.000775 0.001402 -0.000317 df Au 7.194370 23.276606 13.072941 0.001153 -0.000894 0.000142 df Au 10.594707 22.662368 19.110385 0.000359 0.001224 -0.000290 df S 6.499077 22.301160 17.349370 -0.001266 -0.000178 -0.000177 df Au 18.883835 18.906793 13.250035 -0.000455 0.001406 -0.000903 df C 5.420186 16.229264 6.754672 -0.001482 0.000979 -0.001100 df C 12.958259 6.821109 6.654021 -0.000606 -0.000891 -0.000559 df C 5.617092 15.432994 19.582991 -0.002227 -0.000229 0.000195 df C 13.525040 6.205970 19.452545 -0.000190 -0.000613 0.000417 df C 4.640553 24.918072 18.661844 0.001316 -0.002313 -0.000373 df C 4.273531 23.666436 7.508023 0.001654 0.000738 0.000289 df C 14.797032 20.733047 2.931320 -0.000622 -0.000761 -0.000035 df C 14.363912 20.270195 23.484753 0.000345 -0.000338 0.000613 df C 10.522517 29.836478 19.617130 -0.001097 0.000415 0.000874 df C 22.532438 32.038946 19.790940 0.000811 0.001659 0.000409 df C 23.351796 31.918683 6.904013 0.000733 0.000752 -0.000950 df C 11.354815 30.134692 6.650502 -0.001123 0.001312 -0.000192 df C 22.819407 21.577989 2.985935 0.001030 0.000994 -0.001579 df C 30.413217 29.152872 7.837642 -0.000062 -0.001063 -0.000449 df C 31.252908 28.080158 18.905006 -0.001504 0.000201 -0.000133 df C 22.225937 21.858407 23.550389 0.001657 -0.001294 -0.001074 df C 32.533948 20.531066 19.660192 0.001110 0.000616 0.001412 df C 28.473226 9.211223 19.781984 0.000558 -0.002187 0.000027 df C 28.023270 8.594809 6.967191 -0.000076 -0.001268 -0.000519 df C 32.477157 19.782304 6.796503 0.002506 0.000327 -0.000486 df C 19.380658 14.466179 2.989793 0.001891 -0.000111 0.000397 df C 22.076477 3.840759 7.676323 -0.001455 0.000749 0.001139 df C 20.719894 3.577407 18.760776 0.000963 0.001057 -0.001042 df C 19.838295 14.405494 23.464182 -0.000227 0.000722 0.000275 df H 4.550850 14.691060 5.672337 0.000934 -0.000047 0.000108 df H 6.754258 17.272605 5.568900 -0.000489 -0.000950 0.000708 df H 3.958011 17.508757 7.471715 0.000633 -0.000049 0.000199 df H 11.987015 6.496226 8.446623 0.000680 0.000274 -0.001190 df H 14.730229 5.750081 6.621373 -0.000327 0.001038 0.000714 df H 11.737381 6.275342 5.071348 -0.000023 -0.000056 0.000883 df H 4.813917 14.292256 21.113841 0.000854 -0.000066 -0.000805 df H 5.143224 14.601919 17.750981 -0.000020 0.000274 0.000904 df H 4.928746 17.384172 19.666831 0.000896 -0.000403 -0.000645 df H 14.805176 4.766669 18.694406 0.000309 0.001089 -0.000100 df H 11.909314 5.304189 20.386621 0.000678 0.000494 0.000131 df H 14.549046 7.400675 20.793223 -0.000395 -0.000481 -0.000598 df H 4.480758 24.609818 20.708979 -0.000505 0.000079 0.001018 df H 2.753449 24.856426 17.799844 -0.000735 -0.000097 0.000116 df H 5.516881 26.760195 18.298887 0.000126 0.001563 0.000251 df H 3.789837 21.687001 7.880102 -0.000353 -0.001409 0.000177 df H 4.330664 24.011158 5.462188 0.000064 0.000396 -0.000594 df H 2.871113 24.916539 8.389371 -0.000166 0.000468 0.000128 df H 13.569919 21.006344 1.285566 -0.000013 -0.000908 0.000959 df H 16.531536 19.753319 2.369882 -0.000600 0.000623 0.000473 df H 15.270946 22.557079 3.784715 -0.000480 -0.000435 -0.000185 df H 16.231498 20.134227 24.368647 -0.000723 0.000113 -0.000964 df H 13.901158 18.492449 22.534055 0.000499 0.000478 0.000013 df H 12.933093 20.723519 24.912046 0.000071 0.000940 -0.000807 df H 11.060288 28.383393 20.985252 -0.000237 0.000368 -0.000726 df H 8.653334 29.398137 18.839198 0.000288 -0.000946 -0.000050 df H 10.510284 31.707775 20.505253 0.000598 -0.000230 -0.000872 df H 22.055467 32.919105 17.984192 0.000439 -0.000422 0.001197 df H 24.572161 31.691410 19.879936 -0.000709 -0.000230 -0.000665 df H 21.914932 33.245683 21.356042 -0.000374 -0.000567 -0.000917 df H 22.738105 33.696647 6.033109 -0.000127 -0.000290 0.000504 df H 23.316368 30.381614 5.521597 0.000021 0.000397 0.000345 df H 25.269123 32.122629 7.658495 -0.000033 -0.000903 -0.000035 df H 9.531024 29.157783 6.550963 0.000757 -0.000114 0.000458 df H 11.550544 31.497879 5.102783 0.000040 -0.000155 0.000874 df H 11.534023 31.095970 8.471260 0.000182 -0.000464 -0.000855 df H 24.303267 22.365172 1.775413 -0.000289 0.001474 0.001335 df H 21.164656 21.057035 1.849355 -0.000238 -0.000147 0.000583 df H 23.512023 19.921243 4.020073 -0.000978 -0.001048 0.001106 df H 30.638125 28.946317 5.782351 0.000453 -0.000280 -0.001471 df H 32.223702 29.710495 8.689792 0.001212 0.000049 0.000230 df H 28.964691 30.577386 8.251813 -0.001677 0.001887 0.000086 df H 32.109481 29.759749 18.033029 0.000449 0.000863 -0.000486 df H 32.396647 26.407423 18.465380 0.001550 -0.001412 -0.000614 df H 31.123136 28.345139 20.960774 -0.000378 0.000629 0.001140 df H 20.955431 20.356249 24.196852 -0.000127 0.000817 0.000092 df H 21.119697 23.380055 22.688702 0.000279 -0.000211 0.000281 df H 23.321672 22.587424 25.150823 0.000154 -0.000540 -0.000797 df H 33.108568 22.402592 18.988927 -0.001046 -0.000275 -0.000029 df H 34.155491 19.532796 20.476146 -0.000770 -0.000227 -0.000549 df H 31.029644 20.727056 21.063043 0.000871 -0.000472 -0.000639 df H 29.217387 9.088581 17.859798 -0.000100 0.000297 0.001442 df H 27.194487 7.625571 20.144981 0.000109 0.001301 -0.000234 df H 30.035750 9.231743 21.140286 0.000067 0.000468 -0.001207 df H 27.564921 6.721581 7.724566 -0.000178 0.000380 0.000059 df H 29.803362 8.512511 5.909422 -0.000571 0.000251 -0.000149 df H 26.496943 9.260522 5.742759 0.001088 0.000670 0.000767 df H 32.551668 21.849794 6.775557 -0.000450 -0.001362 0.000652 df H 33.587392 18.988527 5.238592 -0.000141 0.000207 0.000916 df H 33.184316 19.081000 8.605291 -0.000594 0.000335 -0.001380 df H 19.671779 13.161110 1.406238 0.000342 -0.000178 0.000653 df H 19.477063 16.426669 2.324132 -0.000747 0.000114 0.000159 df H 17.534325 14.122538 3.860188 0.000128 -0.000039 -0.000363 df H 21.676287 3.650605 5.647940 -0.000696 0.000333 -0.000939 df H 21.728088 2.032120 8.635572 -0.000790 -0.001066 0.000691 df H 24.046424 4.431500 7.950662 0.002559 0.000348 -0.000690 df H 21.224762 3.494453 20.772400 0.000176 0.000003 0.000397 df H 21.578084 1.974920 17.758621 0.001031 -0.000352 -0.000338 df H 18.657752 3.545953 18.562359 -0.001868 0.000520 0.001249 df H 21.638587 14.821565 22.533153 -0.000200 0.000224 0.000099 df H 20.103737 12.975627 24.939126 -0.001130 -0.000858 -0.001437 df H 19.047665 16.138993 24.279799 0.000472 0.000031 -0.000464 df binding energy -20.8151760Ha -566.41000eV -13061.981kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.1598991Ha Electrostatic = -2.9280132Ha Exchange-correlation = 7.3517644Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3849504Ha ===================== Total DFT-D energy = -18978.9975860Ha Total Energy Binding E Time Iter Ef -18978.997586Ha -20.8151760Ha 72.6m 15 Df binding energy extrapolated to T=0K -20.8151760 Ha -566.41000 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 78 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.911466 11.202707 9.381350 2 S 7.676992 12.128676 11.243830 3 Au 8.381945 9.835451 4.675528 4 S 6.939104 9.887211 2.731715 5 Au 9.539218 12.817362 7.023245 6 Au 11.531049 14.138733 8.626401 7 Au 7.262194 13.421746 5.369225 8 Au 7.737237 8.212918 6.986510 9 Au 5.652258 9.286334 8.637745 10 Au 8.434930 5.939615 5.362810 11 Au 12.353732 11.934433 7.007306 12 Au 14.506849 10.746876 8.167251 13 Au 11.572987 14.259897 5.827413 14 Au 14.305416 10.641736 5.375472 15 Au 7.137379 11.119955 7.038174 16 S 4.795457 8.231203 10.617933 17 S 15.424226 9.986640 3.346353 18 Au 12.695287 8.971102 7.032737 19 Au 11.570997 10.322370 9.347044 20 S 12.940132 10.830780 11.269471 21 Au 10.657837 11.496280 4.642700 22 S 11.534303 12.741692 2.736543 23 Au 12.779141 6.626259 8.695530 24 S 11.246248 16.545958 5.078749 25 S 11.086001 15.327133 10.661665 26 Au 10.478311 6.952090 7.042691 27 S 14.086502 6.414824 10.704226 28 Au 12.878332 6.444393 5.885866 29 S 15.053994 5.672966 5.124545 30 S 16.649785 9.908229 8.939015 31 Au 8.295872 5.777573 8.164246 32 S 6.542031 4.252837 8.858747 33 S 7.300860 5.383621 3.326671 34 S 7.320742 14.669321 3.321063 35 Au 9.461155 8.431486 9.326901 36 S 9.257319 6.958532 11.237976 37 Au 10.947384 8.682920 4.719326 38 S 11.625709 7.407990 2.773659 39 Au 7.144296 13.595789 8.164601 40 Au 5.488176 9.332336 5.832273 41 S 3.712469 7.858163 5.036496 42 S 6.741011 15.851235 8.967501 43 Au 5.638104 6.217137 9.765717 44 Au 5.484865 6.608556 4.161687 45 Au 8.893913 15.627793 9.870654 46 Au 9.286602 15.651431 4.151876 47 Au 15.391475 8.150834 9.829644 48 Au 15.249456 7.812736 4.206731 49 Au 11.071535 5.356995 3.813804 50 S 10.488635 3.254832 4.730580 51 Au 11.062290 3.517109 6.993732 52 Au 10.437760 5.224175 10.155638 53 S 11.698101 3.433098 9.252642 54 Au 13.537197 13.251925 3.882670 55 S 15.641565 13.775908 4.822603 56 Au 15.108079 14.125103 7.086974 57 Au 13.894815 12.735316 10.249079 58 S 14.827143 14.710180 9.350612 59 Au 5.421225 11.382533 3.750515 60 S 3.907583 12.957429 4.657474 61 Au 3.807096 12.317449 6.917902 62 Au 5.606478 11.992409 10.112780 63 S 3.439163 11.801266 9.180891 64 Au 9.992895 10.005044 7.011616 65 C 2.868239 8.588157 3.574419 66 C 6.857215 3.609575 3.521156 67 C 2.972437 8.166789 10.362873 68 C 7.157143 3.284058 10.293843 69 C 2.455675 13.186076 9.875422 70 C 2.261455 12.523738 3.973075 71 C 7.830252 10.971456 1.551188 72 C 7.601055 10.726525 12.427596 73 C 5.568276 15.788784 10.380938 74 C 11.923653 16.954280 10.472915 75 C 12.357238 16.890639 3.653447 76 C 6.008710 15.946592 3.519294 77 C 12.075510 11.418580 1.580089 78 C 16.093981 15.427035 4.147501 79 C 16.538327 14.859380 10.004098 80 C 11.761459 11.566971 12.462329 81 C 17.216224 10.864572 10.403726 82 C 15.067382 4.874369 10.468175 83 C 14.829276 4.548177 3.686879 84 C 17.186171 10.468344 3.596554 85 C 10.255802 7.655172 1.582130 86 C 11.682369 2.032442 4.062135 87 C 10.964496 1.893082 9.927775 88 C 10.497973 7.623059 12.416710 89 H 2.408206 7.774174 3.001672 90 H 3.574199 9.140269 2.946935 91 H 2.094489 9.265235 3.953861 92 H 6.343255 3.437655 4.469760 93 H 7.794901 3.042812 3.503880 94 H 6.211155 3.320768 2.683642 95 H 2.547415 7.563136 11.172964 96 H 2.721677 7.727003 9.393414 97 H 2.608180 9.199308 10.407239 98 H 7.834562 2.522412 9.892653 99 H 6.302137 2.806856 10.788135 100 H 7.699024 3.916268 11.003300 101 H 2.371115 13.022955 10.958720 102 H 1.457063 13.153454 9.419272 103 H 2.919408 14.160885 9.683354 104 H 2.005495 11.476267 4.169971 105 H 2.291688 12.706158 2.890465 106 H 1.519328 13.185265 4.439464 107 H 7.180892 11.116079 0.680292 108 H 8.748112 10.453006 1.254088 109 H 8.081036 11.936692 2.002785 110 H 8.589339 10.654574 12.895332 111 H 7.356176 9.785783 11.924509 112 H 6.843898 10.966414 13.182887 113 H 5.852852 15.019845 11.104917 114 H 4.579147 15.556824 9.969274 115 H 5.561803 16.779032 10.850913 116 H 11.671250 17.420040 9.516824 117 H 13.003028 16.770372 10.520009 118 H 11.596883 17.592858 11.301131 119 H 12.032487 17.831498 3.192584 120 H 12.338491 16.077258 2.921903 121 H 13.371844 16.998563 4.052701 122 H 5.043601 15.429634 3.466620 123 H 6.112285 16.667960 2.700277 124 H 6.103542 16.455279 4.482798 125 H 12.860735 11.835139 0.939508 126 H 11.199854 11.142903 0.978636 127 H 12.442027 10.541868 2.127331 128 H 16.212997 15.317731 3.059889 129 H 17.052049 15.722117 4.598440 130 H 15.327454 16.180856 4.366671 131 H 16.991605 15.748181 9.542668 132 H 17.143567 13.974206 9.771459 133 H 16.469654 14.999602 11.091964 134 H 11.089136 10.772063 12.804423 135 H 11.176062 12.372192 12.006344 136 H 12.341297 11.952750 13.309242 137 H 17.520300 11.854941 10.048508 138 H 18.074308 10.336311 10.835510 139 H 16.420180 10.968286 11.146082 140 H 15.461175 4.809470 9.450998 141 H 14.390703 4.035278 10.660265 142 H 15.894234 4.885228 11.186957 143 H 14.586728 3.556907 4.087665 144 H 15.771260 4.504627 3.127131 145 H 14.021579 4.900457 3.038937 146 H 17.225601 11.562413 3.585470 147 H 17.773682 10.048296 2.772143 148 H 17.560384 10.097230 4.553724 149 H 10.409857 6.964560 0.744149 150 H 10.306818 8.692619 1.229878 151 H 9.278765 7.473325 2.042724 152 H 11.470597 1.931817 2.988761 153 H 11.498009 1.075351 4.569748 154 H 12.724820 2.345049 4.207309 155 H 11.231660 1.849185 10.992281 156 H 11.418630 1.045083 9.397457 157 H 9.873257 1.876438 9.822778 158 H 11.450647 7.843235 11.924031 159 H 10.638440 6.866406 13.197217 160 H 10.079590 8.540387 12.848316 ---------------------------------------------------------------------- Energy is -20.815175988 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 6.201 4.544 Dihedral: 7 39 9 40 -6.936 -5.496 Dihedral: 40 9 31 10 6.386 5.258 Dihedral: 10 31 23 28 -6.755 -5.341 Dihedral: 28 23 12 14 6.275 4.829 Dihedral: 14 12 6 13 -6.822 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 78 -18978.9975860 -0.0009835 0.002559 0.042308 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.612103Ha -20.4296926Ha 1.44E-02 72.7m 1 Ef -18978.606151Ha -20.4237411Ha 1.13E-02 72.7m 2 Ef -18978.613791Ha -20.4313807Ha 2.44E-03 72.8m 3 Ef -18978.613141Ha -20.4307313Ha 1.20E-03 72.8m 4 Ef -18978.613027Ha -20.4306174Ha 7.81E-04 72.9m 5 Ef -18978.612991Ha -20.4305811Ha 5.08E-04 72.9m 6 Ef -18978.612992Ha -20.4305820Ha 9.07E-05 73.0m 7 Ef -18978.613012Ha -20.4306021Ha 3.78E-05 73.0m 8 Ef -18978.613016Ha -20.4306064Ha 1.87E-05 73.1m 9 Ef -18978.613018Ha -20.4306079Ha 1.05E-05 73.1m 10 Ef -18978.613019Ha -20.4306088Ha 6.26E-06 73.2m 11 Ef -18978.613020Ha -20.4306098Ha 2.46E-06 73.2m 12 Ef -18978.613020Ha -20.4306102Ha 1.10E-06 73.3m 13 Ef -18978.613020Ha -20.4306104Ha 6.62E-07 73.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17012Ha -4.629eV Energy of Lowest Unoccupied Molecular Orbital: -0.11315Ha -3.079eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.847310 21.175274 17.725209 0.000665 -0.000383 0.000702 df S 14.507327 22.899707 21.249559 0.000814 -0.000055 -0.000647 df Au 15.841042 18.579712 8.840820 0.000389 -0.001046 0.000521 df S 13.130891 18.696055 5.165052 0.002477 -0.001577 0.001602 df Au 18.025724 24.219188 13.269995 0.000435 -0.002110 0.000208 df Au 21.794459 26.721680 16.292827 0.003365 0.008202 0.000756 df Au 13.712855 25.364325 10.152421 -0.005395 0.006342 -0.001106 df Au 14.616186 15.522313 13.213288 0.000532 0.000595 -0.000031 df Au 10.674239 17.546743 16.316624 -0.008292 -0.000727 0.001159 df Au 15.941350 11.228535 10.144553 -0.002286 -0.008275 -0.001009 df Au 23.346040 22.552682 13.235894 0.000548 0.000951 -0.000688 df Au 27.416367 20.309696 15.434623 -0.006975 -0.002477 0.000470 df Au 21.868124 26.950778 11.013465 -0.004242 -0.007890 -0.000158 df Au 27.035153 20.114578 10.161603 0.006882 0.000884 -0.000401 df Au 13.481608 21.016918 13.296159 -0.001226 0.000496 -0.000048 df S 9.061269 15.550981 20.061085 0.000329 0.000379 0.001058 df S 29.145590 18.867729 6.332384 -0.000528 0.000019 -0.000124 df Au 23.997536 16.951007 13.286081 -0.000312 0.001279 -0.000386 df Au 21.863894 19.495785 17.656957 -0.000597 0.000282 0.000120 df S 24.435337 20.470491 21.293294 -0.001914 -0.001605 -0.001700 df Au 20.138961 21.730888 8.774279 0.000483 -0.000624 0.000185 df S 21.802967 24.065490 5.171883 -0.000486 0.001512 -0.000992 df Au 24.153580 12.516084 16.420824 0.004846 -0.006961 0.001541 df S 21.257974 31.271931 9.585419 0.000256 0.000376 0.000748 df S 20.948294 28.966602 20.138409 0.000701 0.000073 0.000390 df Au 19.805010 13.130403 13.311051 0.000221 -0.001762 -0.000373 df S 26.625145 12.120960 20.218741 0.001445 0.000134 0.000411 df Au 24.338074 12.171627 11.122286 -0.004897 0.006664 -0.000603 df S 28.447437 10.711649 9.674023 0.000349 0.000716 -0.000670 df S 31.467012 18.729221 16.898962 -0.000794 -0.000592 0.000016 df Au 15.672393 10.914972 15.425303 0.001169 0.008649 0.000664 df S 12.367425 8.030219 16.750360 -0.000089 -0.000274 -0.000903 df S 13.794343 10.176707 6.293457 0.000258 0.000129 0.000180 df S 13.834798 27.721315 6.282470 -0.000640 -0.000814 -0.000423 df Au 17.872980 15.934463 17.626436 0.000764 -0.001037 -0.000874 df S 17.507143 13.153975 21.245082 -0.000026 0.000037 -0.000204 df Au 20.688288 16.408291 8.925018 -0.001560 -0.000051 0.001695 df S 21.953815 14.008067 5.240816 0.000270 0.002578 0.001181 df Au 13.497932 25.697702 15.426574 0.005786 -0.006383 0.000365 df Au 10.358640 17.642492 11.020091 0.009164 0.001489 -0.000825 df S 7.012266 14.854383 9.509558 0.000425 -0.000606 -0.001175 df S 12.731759 29.957388 16.957798 -0.000392 0.001097 0.000105 df Au 10.657298 11.740733 18.457707 0.000022 -0.000682 -0.000164 df Au 10.359867 12.491099 7.868167 -0.001134 0.000507 0.000423 df Au 16.804408 29.532815 18.652079 -0.000650 0.000522 0.000632 df Au 17.551191 29.578589 7.844835 0.000399 0.000851 -0.000446 df Au 29.087005 15.404756 18.575127 -0.000087 0.000222 0.000384 df Au 28.813147 14.755993 7.953118 0.000244 -0.001144 0.000420 df Au 20.912298 10.123304 7.207540 -0.000594 -0.000871 0.000042 df S 19.830561 6.146004 8.940622 0.000252 -0.001049 0.000633 df Au 20.912243 6.623435 13.212021 -0.000389 0.000894 -0.000229 df Au 19.730431 9.875035 19.191120 -0.000807 0.000161 -0.000062 df S 22.096658 6.480090 17.481136 0.000314 -0.001663 -0.000539 df Au 25.590663 25.036317 7.332149 0.000203 0.000566 0.000452 df S 29.560993 26.034717 9.115485 0.000285 -0.002708 0.000596 df Au 28.565764 26.706168 13.396140 -0.000641 -0.000562 0.000863 df Au 26.247745 24.073831 19.360381 0.000302 0.000563 -0.000419 df S 28.033141 27.795717 17.668130 -0.000395 0.000314 0.000242 df Au 10.252993 21.524801 7.091027 -0.001021 -0.000146 0.000016 df S 7.371581 24.481400 8.801712 -0.001044 0.000565 0.000235 df Au 7.171893 23.288159 13.070622 0.000803 -0.000691 0.000031 df Au 10.596600 22.650374 19.103610 0.000474 0.001030 -0.000367 df S 6.495393 22.310887 17.344214 -0.000781 -0.000119 -0.000869 df Au 18.884592 18.905102 13.249436 -0.000404 0.001474 -0.000909 df C 5.423231 16.229844 6.749919 -0.000990 0.000203 -0.000453 df C 12.951124 6.826713 6.651996 -0.000407 -0.000095 -0.000481 df C 5.619369 15.426053 19.584096 -0.001153 -0.000247 0.000184 df C 13.533449 6.204591 19.461220 -0.000239 -0.000105 0.000079 df C 4.643773 24.933707 18.665812 0.000278 -0.000944 0.000086 df C 4.266015 23.654410 7.503418 0.000787 0.000463 0.000093 df C 14.817150 20.747280 2.933789 -0.000410 0.000040 -0.000083 df C 14.364339 20.249749 23.483590 0.000132 -0.000739 0.000368 df C 10.521592 29.830521 19.627807 -0.000501 0.000238 0.000363 df C 22.525017 32.040795 19.792163 0.000268 0.000749 0.000452 df C 23.355815 31.913840 6.894294 0.000326 0.000424 -0.000503 df C 11.360527 30.136378 6.646485 -0.000469 0.000642 -0.000150 df C 22.826062 21.561667 2.990157 0.000494 0.000385 -0.000612 df C 30.403474 29.169096 7.832983 0.000202 0.001022 -0.000989 df C 31.264719 28.068649 18.909624 -0.000560 0.000232 0.000127 df C 22.204040 21.864468 23.548799 0.000776 -0.000285 -0.000563 df C 32.529291 20.537044 19.665268 0.000611 0.000249 0.000648 df C 28.482488 9.219905 19.783496 0.000454 -0.000917 0.000102 df C 28.019217 8.595773 6.960275 0.000154 -0.000350 0.000210 df C 32.473873 19.773515 6.793643 0.001412 -0.000057 -0.000536 df C 19.357867 14.476262 2.988335 0.000555 -0.000371 -0.000159 df C 22.092306 3.839311 7.675762 -0.000378 0.000071 0.000203 df C 20.706027 3.571506 18.763041 0.000149 -0.000041 -0.000206 df C 19.852155 14.414831 23.468955 0.000433 0.000867 0.000393 df H 4.545423 14.698850 5.662855 0.000795 -0.000094 -0.000223 df H 6.762043 17.268894 5.567139 -0.000597 -0.001065 0.001115 df H 3.969446 17.519367 7.467187 0.000763 0.000158 0.000364 df H 11.991102 6.500541 8.451551 0.000534 0.000444 -0.000804 df H 14.718969 5.747824 6.601457 -0.000144 0.000718 0.000477 df H 11.718220 6.283882 5.074770 -0.000280 -0.000521 0.000323 df H 4.811774 14.276230 21.108768 0.000347 -0.000226 -0.000214 df H 5.145574 14.609487 17.744367 0.000021 0.000292 0.000498 df H 4.924751 17.375198 19.682194 0.000682 -0.000253 -0.000574 df H 14.803443 4.755779 18.702192 0.000445 0.000919 -0.000141 df H 11.916279 5.311304 20.403134 0.000331 0.000302 0.000143 df H 14.571167 7.397077 20.794020 -0.000187 -0.000424 -0.000528 df H 4.480349 24.619826 20.710855 -0.000365 0.000079 0.000845 df H 2.763015 24.888682 17.794533 -0.000064 0.000050 0.000148 df H 5.539285 26.762082 18.304136 -0.000120 0.000205 0.000116 df H 3.802427 21.674328 7.873148 0.000326 -0.000031 0.000142 df H 4.318319 24.003506 5.459119 0.000071 0.000185 -0.000389 df H 2.859283 24.888342 8.396284 0.000285 -0.000040 0.000166 df H 13.586116 21.042431 1.294629 0.000051 -0.000625 0.000754 df H 16.539747 19.754093 2.358715 -0.000552 0.000424 0.000416 df H 15.308647 22.560137 3.795992 -0.000767 -0.001009 -0.000447 df H 16.232785 20.113949 24.364280 -0.000940 0.000269 -0.000981 df H 13.897412 18.473776 22.535732 0.000576 0.001028 0.000356 df H 12.939362 20.703764 24.915590 0.000339 0.000813 -0.000857 df H 11.053584 28.366570 20.986823 -0.000239 0.000349 -0.000747 df H 8.650343 29.403884 18.847945 0.000296 -0.000880 -0.000093 df H 10.509928 31.696554 20.529211 0.000381 0.000010 -0.000726 df H 22.061952 32.915765 17.978909 0.000498 -0.000589 0.001013 df H 24.565804 31.700236 19.894670 -0.000571 -0.000072 -0.000696 df H 21.899270 33.253499 21.351824 -0.000333 -0.000077 -0.000407 df H 22.739431 33.685834 6.010578 -0.000183 0.000070 0.000419 df H 23.331207 30.366679 5.523653 0.000129 0.000318 0.000584 df H 25.271088 32.130028 7.650736 -0.000040 -0.000928 -0.000054 df H 9.533731 29.164689 6.530071 0.000456 -0.000166 0.000236 df H 11.563321 31.508340 5.105447 -0.000163 0.000262 0.000542 df H 11.531491 31.089758 8.472913 0.000428 -0.000458 -0.000637 df H 24.293160 22.356159 1.759620 0.000356 0.001538 0.000775 df H 21.164471 21.027831 1.868549 -0.000509 0.000063 0.000330 df H 23.548318 19.915118 4.019378 -0.000534 -0.000885 0.000880 df H 30.634388 28.953851 5.777266 0.000532 -0.000745 -0.002262 df H 32.205609 29.738247 8.696525 0.001363 0.000116 0.000624 df H 28.937312 30.573313 8.250892 -0.001788 0.001533 0.000513 df H 32.130645 29.735299 18.027540 0.000169 0.000138 -0.000322 df H 32.386883 26.387193 18.468084 0.000343 -0.000506 -0.000749 df H 31.140479 28.343090 20.963891 -0.000187 0.000754 0.001037 df H 20.950972 20.354866 24.208914 0.000147 0.000984 0.000039 df H 21.084991 23.367540 22.678511 0.000848 -0.000966 0.000686 df H 23.297553 22.613227 25.140243 -0.000161 -0.000621 -0.000953 df H 33.115214 22.406452 18.992296 -0.000805 0.000243 -0.000250 df H 34.146471 19.536831 20.494083 -0.000043 -0.000534 -0.000294 df H 31.015250 20.740417 21.059008 0.000346 -0.000545 -0.000407 df H 29.237492 9.099678 17.866379 -0.000483 0.000280 0.001720 df H 27.202539 7.631042 20.130493 0.000023 0.001246 -0.000391 df H 30.035801 9.233646 21.153187 0.000165 0.000323 -0.001057 df H 27.551150 6.724514 7.717239 -0.000359 0.000425 0.000217 df H 29.799234 8.506449 5.902321 -0.000479 0.000318 -0.000209 df H 26.495047 9.262741 5.734281 0.001124 0.000498 0.000878 df H 32.556411 21.841784 6.757780 -0.000217 -0.001016 0.000537 df H 33.590322 18.971180 5.241035 0.000564 0.000252 0.000200 df H 33.174177 19.084472 8.610702 -0.000893 0.000229 -0.000959 df H 19.629471 13.159058 1.411061 0.000124 -0.000104 0.000414 df H 19.470419 16.431192 2.310449 -0.000729 0.000046 0.000231 df H 17.517398 14.155606 3.872395 0.001037 0.000200 -0.000608 df H 21.712202 3.663246 5.643744 -0.000677 0.000407 -0.000602 df H 21.735518 2.029366 8.626878 -0.000613 -0.000606 0.000792 df H 24.052106 4.432710 7.983091 0.001104 0.000254 -0.000244 df H 21.189820 3.500227 20.778598 0.000253 -0.000022 -0.000084 df H 21.577801 1.968796 17.775272 0.000972 0.000010 -0.000217 df H 18.650716 3.547543 18.532367 -0.000773 0.001066 0.000965 df H 21.648847 14.822742 22.533729 -0.001075 -0.000092 0.000370 df H 20.118845 12.994620 24.952349 -0.000987 -0.000572 -0.001433 df H 19.061008 16.151862 24.274330 0.000433 -0.000249 -0.000578 df binding energy -20.8159047Ha -566.42983eV -13062.438kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.1942548Ha Electrostatic = -2.8966032Ha Exchange-correlation = 7.3543252Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3852942Ha ===================== Total DFT-D energy = -18978.9983147Ha Total Energy Binding E Time Iter Ef -18978.998315Ha -20.8159047Ha 73.5m 15 Df binding energy extrapolated to T=0K -20.8159047 Ha -566.42983 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 79 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.915213 11.205473 9.379777 2 S 7.676947 12.118003 11.244782 3 Au 8.382719 9.831960 4.678360 4 S 6.948568 9.893526 2.733228 5 Au 9.538803 12.816243 7.022179 6 Au 11.533131 14.140504 8.621793 7 Au 7.256530 13.422223 5.372430 8 Au 7.734553 8.214054 6.992171 9 Au 5.648564 9.285337 8.634385 10 Au 8.435799 5.941885 5.368266 11 Au 12.354192 11.934366 7.004133 12 Au 14.508116 10.747428 8.167651 13 Au 11.572113 14.261737 5.828075 14 Au 14.306387 10.644176 5.377289 15 Au 7.134160 11.121674 7.036024 16 S 4.795017 8.229225 10.615869 17 S 15.423182 9.984372 3.350953 18 Au 12.698949 8.970087 7.030691 19 Au 11.569874 10.316725 9.343659 20 S 12.930624 10.832517 11.267926 21 Au 10.657079 11.499490 4.643148 22 S 11.537633 12.734909 2.736843 23 Au 12.781524 6.623227 8.689526 24 S 11.249235 16.548393 5.072385 25 S 11.085360 15.328466 10.656787 26 Au 10.480360 6.948310 7.043905 27 S 14.089420 6.414136 10.699297 28 Au 12.879154 6.440948 5.885660 29 S 15.053736 5.668361 5.119272 30 S 16.651626 9.911077 8.942546 31 Au 8.293473 5.775954 8.162719 32 S 6.544560 4.249409 8.863909 33 S 7.299652 5.385281 3.330354 34 S 7.321060 14.669488 3.324540 35 Au 9.457974 8.432155 9.327508 36 S 9.264381 6.960784 11.242413 37 Au 10.947770 8.682893 4.722916 38 S 11.617458 7.412750 2.773320 39 Au 7.142798 13.598638 8.163391 40 Au 5.481556 9.336005 5.831581 41 S 3.710731 7.860601 5.032241 42 S 6.737357 15.852767 8.973680 43 Au 5.639599 6.212928 9.767398 44 Au 5.482205 6.610005 4.163655 45 Au 8.892510 15.628092 9.870255 46 Au 9.287690 15.652315 4.151308 47 Au 15.392180 8.151846 9.829534 48 Au 15.247261 7.808535 4.208609 49 Au 11.066311 5.357022 3.814066 50 S 10.493881 3.252325 4.731173 51 Au 11.066282 3.504971 6.991500 52 Au 10.440894 5.225643 10.155503 53 S 11.693048 3.429116 9.250619 54 Au 13.541996 13.248648 3.880006 55 S 15.643004 13.776979 4.823707 56 Au 15.116351 14.132296 7.088932 57 Au 13.889708 12.739323 10.245072 58 S 14.834499 14.708860 9.349572 59 Au 5.425650 11.390434 3.752410 60 S 3.900873 12.954999 4.657665 61 Au 3.795202 12.323563 6.916676 62 Au 5.607479 11.986062 10.109195 63 S 3.437214 11.806413 9.178163 64 Au 9.993296 10.004149 7.011300 65 C 2.869850 8.588464 3.571903 66 C 6.853440 3.612541 3.520085 67 C 2.973642 8.163116 10.363457 68 C 7.161593 3.283328 10.298434 69 C 2.457379 13.194350 9.877522 70 C 2.257478 12.517375 3.970638 71 C 7.840898 10.978988 1.552494 72 C 7.601281 10.715706 12.426980 73 C 5.567787 15.785632 10.386588 74 C 11.919726 16.955259 10.473562 75 C 12.359365 16.888077 3.648303 76 C 6.011732 15.947485 3.517168 77 C 12.079032 11.409943 1.582323 78 C 16.088826 15.435621 4.145036 79 C 16.544577 14.853289 10.006542 80 C 11.749872 11.570178 12.461488 81 C 17.213759 10.867735 10.406411 82 C 15.072284 4.878964 10.468975 83 C 14.827131 4.548687 3.683219 84 C 17.184434 10.463693 3.595041 85 C 10.243742 7.660508 1.581359 86 C 11.690745 2.031676 4.061838 87 C 10.957157 1.889960 9.928973 88 C 10.505308 7.628000 12.419236 89 H 2.405334 7.778297 2.996654 90 H 3.578319 9.138305 2.946003 91 H 2.100540 9.270850 3.951465 92 H 6.345418 3.439938 4.472368 93 H 7.788943 3.041618 3.493340 94 H 6.201015 3.325287 2.685453 95 H 2.546281 7.554656 11.170279 96 H 2.722920 7.731008 9.389915 97 H 2.606066 9.194559 10.415368 98 H 7.833645 2.516650 9.896774 99 H 6.305823 2.810621 10.796874 100 H 7.710730 3.914365 11.003721 101 H 2.370899 13.028251 10.959713 102 H 1.462124 13.170523 9.416461 103 H 2.931263 14.161884 9.686132 104 H 2.012158 11.469560 4.166291 105 H 2.285156 12.702108 2.888842 106 H 1.513067 13.170343 4.443122 107 H 7.189463 11.135175 0.685088 108 H 8.752457 10.453416 1.248178 109 H 8.100987 11.938310 2.008752 110 H 8.590020 10.643843 12.893022 111 H 7.354194 9.775901 11.925396 112 H 6.847216 10.955960 13.184762 113 H 5.849305 15.010942 11.105748 114 H 4.577564 15.559865 9.973903 115 H 5.561614 16.773094 10.863591 116 H 11.674682 17.418273 9.514029 117 H 12.999663 16.775042 10.527806 118 H 11.588595 17.596994 11.298899 119 H 12.033189 17.825775 3.180661 120 H 12.346343 16.069354 2.922991 121 H 13.372884 17.002478 4.048595 122 H 5.045033 15.433289 3.455565 123 H 6.119046 16.673495 2.701686 124 H 6.102202 16.451991 4.483673 125 H 12.855387 11.830370 0.931151 126 H 11.199756 11.127449 0.988793 127 H 12.461233 10.538627 2.126963 128 H 16.211020 15.321718 3.057197 129 H 17.042474 15.736803 4.602003 130 H 15.312966 16.178700 4.366184 131 H 17.002805 15.735243 9.539763 132 H 17.138401 13.963501 9.772889 133 H 16.478832 14.998517 11.093613 134 H 11.086777 10.771331 12.810806 135 H 11.157697 12.365570 12.000951 136 H 12.328534 11.966404 13.303644 137 H 17.523817 11.856984 10.050290 138 H 18.069534 10.338446 10.845001 139 H 16.412563 10.975356 11.143947 140 H 15.471814 4.815342 9.454481 141 H 14.394964 4.038174 10.652598 142 H 15.894262 4.886235 11.193785 143 H 14.579441 3.558460 4.083787 144 H 15.769076 4.501419 3.123374 145 H 14.020575 4.901631 3.034451 146 H 17.228111 11.558174 3.576063 147 H 17.775233 10.039116 2.773437 148 H 17.555018 10.099068 4.556587 149 H 10.387469 6.963474 0.746701 150 H 10.303302 8.695012 1.222637 151 H 9.269808 7.490824 2.049183 152 H 11.489603 1.938506 2.986541 153 H 11.501941 1.073894 4.565147 154 H 12.727826 2.345689 4.224470 155 H 11.213170 1.852240 10.995561 156 H 11.418480 1.041842 9.406269 157 H 9.869534 1.877279 9.806906 158 H 11.456077 7.843857 11.924336 159 H 10.646434 6.876457 13.204214 160 H 10.086651 8.547197 12.845422 ---------------------------------------------------------------------- Energy is -20.815904670 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 6.258 4.544 Dihedral: 7 39 9 40 -6.968 -5.496 Dihedral: 40 9 31 10 6.490 5.258 Dihedral: 10 31 23 28 -6.838 -5.341 Dihedral: 28 23 12 14 6.278 4.829 Dihedral: 14 12 6 13 -6.762 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 79 -18978.9983147 -0.0007287 0.002708 0.040729 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.612159Ha -20.4297490Ha 1.45E-02 73.6m 1 Ef -18978.606163Ha -20.4237529Ha 1.13E-02 73.7m 2 Ef -18978.613815Ha -20.4314046Ha 2.45E-03 73.7m 3 Ef -18978.613168Ha -20.4307578Ha 1.23E-03 73.8m 4 Ef -18978.613055Ha -20.4306454Ha 8.27E-04 73.8m 5 Ef -18978.613014Ha -20.4306039Ha 5.36E-04 73.9m 6 Ef -18978.613012Ha -20.4306015Ha 9.08E-05 73.9m 7 Ef -18978.613032Ha -20.4306219Ha 3.75E-05 74.0m 8 Ef -18978.613036Ha -20.4306258Ha 1.83E-05 74.0m 9 Ef -18978.613037Ha -20.4306273Ha 1.05E-05 74.0m 10 Ef -18978.613039Ha -20.4306286Ha 5.19E-06 74.1m 11 Ef -18978.613040Ha -20.4306296Ha 2.25E-06 74.1m 12 Ef -18978.613040Ha -20.4306301Ha 9.60E-07 74.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17017Ha -4.631eV Energy of Lowest Unoccupied Molecular Orbital: -0.11332Ha -3.084eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.851199 21.175791 17.721216 0.000853 -0.000371 0.000635 df S 14.505807 22.883699 21.249046 0.000877 -0.000440 -0.000442 df Au 15.839775 18.576855 8.846534 0.000224 -0.001039 0.000372 df S 13.140632 18.707694 5.166981 0.002676 -0.001819 0.001900 df Au 18.024795 24.220048 13.268609 0.000513 -0.001895 0.000163 df Au 21.796954 26.727221 16.285697 0.003310 0.008275 0.000618 df Au 13.706206 25.368772 10.157516 -0.005426 0.006385 -0.000933 df Au 14.610635 15.521899 13.220605 0.000588 0.000345 0.000265 df Au 10.668596 17.545426 16.311965 -0.008216 -0.000806 0.000982 df Au 15.941511 11.230953 10.152588 -0.002143 -0.008059 -0.000422 df Au 23.345407 22.551842 13.231288 0.000580 0.000999 -0.000842 df Au 27.414876 20.311436 15.433063 -0.007186 -0.002419 0.000265 df Au 21.865478 26.950679 11.013408 -0.004390 -0.008213 0.000361 df Au 27.037679 20.117755 10.161377 0.006994 0.000856 -0.000580 df Au 13.478636 21.019895 13.295126 -0.001269 0.000641 -0.000141 df S 9.060860 15.545851 20.056052 -0.000165 0.000263 0.000751 df S 29.144426 18.861311 6.338032 -0.000005 0.000043 0.000440 df Au 24.003640 16.946769 13.283724 -0.000215 0.001118 -0.000333 df Au 21.864046 19.488108 17.649694 -0.000795 0.000087 -0.000073 df S 24.423833 20.475552 21.290646 -0.001796 -0.001966 -0.001971 df Au 20.137317 21.731557 8.775864 0.000548 -0.000234 0.000020 df S 21.808612 24.053193 5.175896 -0.000663 0.001215 -0.000683 df Au 24.158834 12.511633 16.413192 0.004748 -0.006854 0.001155 df S 21.263258 31.274249 9.573637 0.000547 0.000642 0.000008 df S 20.945323 28.968856 20.130320 0.000560 0.000474 -0.000034 df Au 19.807311 13.124578 13.314575 0.000465 -0.001928 -0.000459 df S 26.628982 12.121521 20.212450 0.001854 -0.000385 0.000115 df Au 24.337788 12.167001 11.122806 -0.005007 0.006779 -0.000161 df S 28.445631 10.703032 9.667288 0.000400 0.000237 -0.001286 df S 31.468994 18.735977 16.905178 -0.000416 -0.000286 0.000604 df Au 15.668236 10.912965 15.424232 0.000968 0.008669 0.000243 df S 12.371010 8.024070 16.759985 -0.000073 -0.000269 -0.000498 df S 13.790625 10.181232 6.299156 -0.000111 -0.000071 0.000228 df S 13.837632 27.722857 6.287691 -0.000691 -0.000362 -0.000062 df Au 17.869260 15.935764 17.626386 0.000665 -0.000731 -0.000959 df S 17.517793 13.157583 21.249433 0.000156 0.000333 -0.000166 df Au 20.689266 16.405785 8.929708 -0.001426 -0.000171 0.001694 df S 21.939636 14.011090 5.240008 0.000503 0.002682 0.001724 df Au 13.498219 25.701604 15.425570 0.005825 -0.006426 0.000021 df Au 10.350120 17.648035 11.020813 0.008728 0.001395 -0.000763 df S 7.009321 14.861672 9.505080 0.000362 -0.000062 -0.001696 df S 12.725789 29.958293 16.968554 -0.000582 0.001065 0.000516 df Au 10.659448 11.734232 18.460624 0.000106 -0.000815 -0.000250 df Au 10.357361 12.495154 7.871250 -0.001124 0.000490 0.000408 df Au 16.801870 29.532960 18.652110 -0.000430 0.000492 0.000663 df Au 17.553729 29.578732 7.843072 0.000183 0.000755 -0.000443 df Au 29.087576 15.408226 18.575560 -0.000222 -0.000050 0.000445 df Au 28.809082 14.750028 7.955244 0.000130 -0.001170 0.000410 df Au 20.905346 10.124727 7.208037 -0.000758 -0.000952 0.000089 df S 19.839380 6.144033 8.940156 0.000525 -0.000497 0.001154 df Au 20.916929 6.609025 13.209586 -0.000274 0.000600 -0.000346 df Au 19.735564 9.877331 19.190333 -0.000482 0.000009 -0.000104 df S 22.087093 6.476719 17.479432 -0.000229 -0.001088 -0.000974 df Au 25.596613 25.029828 7.330983 0.000329 0.000355 0.000236 df S 29.562363 26.041692 9.116389 -0.000114 -0.002910 0.000777 df Au 28.576562 26.715134 13.397704 -0.000600 -0.000296 0.001225 df Au 26.239380 24.078362 19.354678 0.000265 0.000828 -0.000580 df S 28.044649 27.792231 17.667171 0.000004 -0.000318 -0.000304 df Au 10.260456 21.536016 7.093676 -0.001039 0.000218 0.000117 df S 7.362900 24.476126 8.800838 -0.000801 -0.000086 0.000639 df Au 7.156799 23.296664 13.068481 0.000547 -0.000530 -0.000111 df Au 10.597635 22.639760 19.097302 0.000474 0.000792 -0.000477 df S 6.494072 22.320295 17.341456 -0.000112 -0.000119 -0.001138 df Au 18.885561 18.900450 13.249861 -0.000305 0.001308 -0.000737 df C 5.427916 16.232257 6.744831 -0.000340 -0.000629 0.000311 df C 12.944211 6.833463 6.651116 -0.000103 0.000831 -0.000342 df C 5.622875 15.418539 19.584537 0.000324 -0.000220 0.000155 df C 13.543168 6.204103 19.469285 -0.000181 0.000362 -0.000542 df C 4.649334 24.950129 18.669361 -0.000533 0.000166 0.000596 df C 4.259287 23.640197 7.499099 0.000002 0.000171 -0.000244 df C 14.834987 20.760241 2.941270 -0.000274 0.000014 0.000314 df C 14.363359 20.232551 23.477669 -0.000141 -0.000417 -0.000178 df C 10.520070 29.822972 19.637940 0.000044 0.000050 -0.000359 df C 22.517355 32.042571 19.792545 -0.000312 -0.000408 0.000399 df C 23.360376 31.907320 6.885285 -0.000107 0.000094 0.000251 df C 11.367246 30.137802 6.643185 0.000316 -0.000298 -0.000101 df C 22.833650 21.549095 2.997730 -0.000024 0.000119 0.000606 df C 30.391183 29.181887 7.830359 0.000302 0.002081 -0.001304 df C 31.275808 28.054883 18.912792 0.000308 0.000175 0.000461 df C 22.184019 21.870171 23.542774 0.000238 0.000033 -0.000435 df C 32.522694 20.543077 19.670007 0.000016 -0.000188 -0.000300 df C 28.492567 9.229643 19.784897 0.000156 0.000675 0.000364 df C 28.013877 8.597153 6.952734 0.000427 0.000528 0.000805 df C 32.469502 19.763937 6.791738 -0.000182 -0.000491 -0.000522 df C 19.335620 14.485712 2.992284 0.000003 -0.000287 -0.000250 df C 22.108908 3.840284 7.675853 0.000442 -0.000543 -0.000374 df C 20.691237 3.568336 18.765047 -0.000484 -0.000761 0.000278 df C 19.864641 14.421579 23.467593 0.000466 0.000516 0.000145 df H 4.540072 14.705843 5.656681 0.000421 -0.000303 -0.000582 df H 6.770688 17.266848 5.560826 -0.000367 -0.000818 0.001032 df H 3.979129 17.531123 7.459566 0.000542 0.000486 0.000565 df H 11.994607 6.504894 8.457867 0.000232 0.000530 -0.000190 df H 14.708354 5.746513 6.581654 0.000243 0.000253 0.000221 df H 11.699113 6.295847 5.078403 -0.000578 -0.000869 -0.000354 df H 4.812179 14.258335 21.103562 -0.000198 -0.000514 0.000529 df H 5.147834 14.615362 17.737192 0.000000 0.000130 -0.000121 df H 4.920040 17.365832 19.698675 0.000305 0.000217 -0.000434 df H 14.802391 4.745239 18.708575 0.000596 0.000599 -0.000261 df H 11.925209 5.318393 20.420906 -0.000199 -0.000011 0.000281 df H 14.594197 7.396637 20.793863 0.000121 -0.000078 -0.000234 df H 4.482526 24.627812 20.711732 -0.000160 -0.000012 0.000593 df H 2.773302 24.921267 17.789621 0.000183 0.000174 0.000077 df H 5.564196 26.766466 18.312240 -0.000198 -0.000723 0.000012 df H 3.815579 21.657613 7.864415 0.000787 0.000771 0.000135 df H 4.308605 23.996010 5.456552 0.000142 0.000072 -0.000240 df H 2.846945 24.858975 8.402585 0.000370 -0.000236 0.000283 df H 13.599077 21.078467 1.307260 -0.000438 -0.000341 0.000118 df H 16.546902 19.753180 2.352443 -0.000064 -0.000007 0.000222 df H 15.344371 22.563588 3.815056 -0.000827 -0.000720 -0.000232 df H 16.233975 20.093475 24.356124 -0.000621 0.000361 -0.000717 df H 13.890486 18.457661 22.530095 0.000467 0.000960 0.000342 df H 12.943547 20.685050 24.915964 0.000341 0.000730 -0.000674 df H 11.046878 28.348211 20.989288 -0.000092 0.000104 -0.000461 df H 8.645633 29.409473 18.856476 0.000042 -0.000795 -0.000200 df H 10.509581 31.684194 20.553184 0.000144 0.000439 -0.000442 df H 22.066933 32.913365 17.972067 0.000362 -0.000500 0.000405 df H 24.560394 31.709480 19.911266 0.000053 0.000046 -0.000571 df H 21.881885 33.260782 21.347673 -0.000416 0.000526 0.000348 df H 22.741132 33.673721 5.988741 -0.000266 0.000538 0.000235 df H 23.345354 30.350854 5.523909 0.000154 0.000007 0.000489 df H 25.274097 32.137170 7.643526 0.000162 -0.000834 0.000004 df H 9.536314 29.171992 6.508994 -0.000149 -0.000298 0.000037 df H 11.578897 31.518362 5.107906 -0.000231 0.000791 -0.000053 df H 11.528679 31.083774 8.476265 0.000644 -0.000294 -0.000072 df H 24.284503 22.348866 1.746471 0.000994 0.001591 0.000038 df H 21.166696 20.999411 1.889031 -0.000949 0.000211 -0.000152 df H 23.585724 19.914999 4.025468 -0.000040 -0.000678 0.000905 df H 30.628222 28.960609 5.776383 0.000458 -0.000980 -0.002205 df H 32.184114 29.766691 8.701464 0.001170 0.000203 0.000735 df H 28.910150 30.568091 8.245626 -0.001462 0.000842 0.000625 df H 32.151577 29.709849 18.021624 -0.000006 -0.000286 -0.000232 df H 32.377997 26.364009 18.473626 -0.000637 0.000213 -0.000731 df H 31.154464 28.338271 20.964848 -0.000081 0.000765 0.000714 df H 20.947845 20.350984 24.216119 0.000004 0.000609 0.000122 df H 21.051692 23.356429 22.660397 0.000894 -0.000861 0.000511 df H 23.276863 22.640332 25.126134 0.000163 -0.000483 -0.000591 df H 33.121801 22.410130 18.997028 -0.000510 0.000691 -0.000404 df H 34.135521 19.540648 20.510662 0.000627 -0.000766 -0.000068 df H 31.001093 20.754611 21.057054 -0.000163 -0.000568 -0.000048 df H 29.260405 9.112724 17.870569 -0.000466 0.000161 0.001072 df H 27.212106 7.635016 20.116811 -0.000382 0.000679 -0.000353 df H 30.036992 9.236446 21.167907 0.000594 0.000119 -0.000503 df H 27.536401 6.726428 7.707809 -0.000510 0.000206 0.000426 df H 29.795685 8.500070 5.896773 -0.000200 0.000276 -0.000303 df H 26.491753 9.267188 5.724252 0.000808 0.000468 0.000726 df H 32.561113 21.834086 6.739027 0.000043 -0.000213 0.000362 df H 33.590866 18.950695 5.243811 0.001270 0.000089 -0.000693 df H 33.166367 19.086560 8.617023 -0.000896 -0.000064 -0.000181 df H 19.588742 13.155026 1.420775 0.000185 -0.000468 -0.000131 df H 19.466859 16.435724 2.301467 -0.000591 0.000368 0.000139 df H 17.498317 14.187456 3.890736 0.000992 0.000256 -0.000359 df H 21.749409 3.677889 5.639418 -0.000695 0.000395 -0.000539 df H 21.742575 2.027917 8.616754 -0.000475 -0.000268 0.000839 df H 24.059877 4.435412 8.014851 0.000137 0.000228 0.000089 df H 21.153344 3.508731 20.786372 0.000485 -0.000023 0.000072 df H 21.576096 1.963908 17.791546 0.000948 0.000026 -0.000280 df H 18.641643 3.547879 18.502415 -0.000209 0.001395 0.000601 df H 21.660504 14.821115 22.527980 -0.001194 -0.000213 0.000301 df H 20.132426 13.011408 24.961186 -0.000815 -0.000488 -0.001160 df H 19.075006 16.164176 24.264506 0.000204 -0.000098 -0.000440 df binding energy -20.8162607Ha -566.43952eV -13062.662kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2600936Ha Electrostatic = -2.8309199Ha Exchange-correlation = 7.3544611Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3856306Ha ===================== Total DFT-D energy = -18978.9986708Ha Total Energy Binding E Time Iter Ef -18978.998671Ha -20.8162607Ha 74.4m 14 Df binding energy extrapolated to T=0K -20.8162607 Ha -566.43952 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 80 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.917271 11.205746 9.377664 2 S 7.676143 12.109532 11.244511 3 Au 8.382048 9.830448 4.681384 4 S 6.953723 9.899685 2.734249 5 Au 9.538311 12.816698 7.021445 6 Au 11.534451 14.143436 8.618019 7 Au 7.253012 13.424576 5.375126 8 Au 7.731615 8.213835 6.996043 9 Au 5.645578 9.284640 8.631920 10 Au 8.435885 5.943165 5.372518 11 Au 12.353858 11.933921 7.001696 12 Au 14.507327 10.748349 8.166825 13 Au 11.570713 14.261685 5.828045 14 Au 14.307724 10.645858 5.377169 15 Au 7.132587 11.123250 7.035478 16 S 4.794801 8.226510 10.613206 17 S 15.422566 9.980976 3.353942 18 Au 12.702179 8.967844 7.029444 19 Au 11.569955 10.312663 9.339816 20 S 12.924536 10.835196 11.266524 21 Au 10.656209 11.499845 4.643987 22 S 11.540621 12.728402 2.738966 23 Au 12.784304 6.620871 8.685487 24 S 11.252032 16.549620 5.066150 25 S 11.083787 15.329658 10.652507 26 Au 10.481578 6.945227 7.045770 27 S 14.091450 6.414433 10.695968 28 Au 12.879003 6.438500 5.885935 29 S 15.052780 5.663800 5.115708 30 S 16.652674 9.914652 8.945835 31 Au 8.291273 5.774892 8.162152 32 S 6.546457 4.246155 8.869002 33 S 7.297684 5.387676 3.333370 34 S 7.322559 14.670304 3.327303 35 Au 9.456005 8.432843 9.327482 36 S 9.270017 6.962693 11.244716 37 Au 10.948288 8.681568 4.725398 38 S 11.609955 7.414349 2.772893 39 Au 7.142950 13.600703 8.162860 40 Au 5.477047 9.338938 5.831963 41 S 3.709173 7.864458 5.029872 42 S 6.734198 15.853246 8.979372 43 Au 5.640737 6.209488 9.768941 44 Au 5.480879 6.612151 4.165286 45 Au 8.891167 15.628169 9.870272 46 Au 9.289033 15.652391 4.150375 47 Au 15.392482 8.153682 9.829763 48 Au 15.245110 7.805379 4.209734 49 Au 11.062632 5.357775 3.814329 50 S 10.498548 3.251282 4.730927 51 Au 11.068762 3.497345 6.990212 52 Au 10.443611 5.226858 10.155087 53 S 11.687986 3.427332 9.249717 54 Au 13.545144 13.245214 3.879389 55 S 15.643729 13.780670 4.824185 56 Au 15.122065 14.137040 7.089759 57 Au 13.885282 12.741720 10.242054 58 S 14.840589 14.707015 9.349064 59 Au 5.429600 11.396369 3.753812 60 S 3.896279 12.952208 4.657203 61 Au 3.787215 12.328064 6.915542 62 Au 5.608027 11.980445 10.105857 63 S 3.436515 11.811391 9.176703 64 Au 9.993808 10.001688 7.011524 65 C 2.872329 8.589740 3.569211 66 C 6.849781 3.616113 3.519619 67 C 2.975497 8.159139 10.363691 68 C 7.166736 3.283070 10.302702 69 C 2.460322 13.203040 9.879401 70 C 2.253918 12.509854 3.968352 71 C 7.850337 10.985846 1.556453 72 C 7.600762 10.706605 12.423848 73 C 5.566981 15.781637 10.391950 74 C 11.915671 16.956198 10.473764 75 C 12.361779 16.884627 3.643536 76 C 6.015287 15.948238 3.515422 77 C 12.083047 11.403290 1.586330 78 C 16.082322 15.442390 4.143647 79 C 16.550445 14.846005 10.008219 80 C 11.739277 11.573196 12.458299 81 C 17.210269 10.870928 10.408919 82 C 15.077617 4.884117 10.469717 83 C 14.824305 4.549418 3.679229 84 C 17.182120 10.458625 3.594033 85 C 10.231969 7.665509 1.583449 86 C 11.699530 2.032191 4.061887 87 C 10.949331 1.888282 9.930035 88 C 10.511915 7.631571 12.418515 89 H 2.402503 7.781997 2.993387 90 H 3.582894 9.137223 2.942663 91 H 2.105664 9.277071 3.947432 92 H 6.347273 3.442242 4.475711 93 H 7.783326 3.040924 3.482861 94 H 6.190904 3.331619 2.687375 95 H 2.546496 7.545186 11.167524 96 H 2.724116 7.734117 9.386118 97 H 2.603573 9.189603 10.424090 98 H 7.833088 2.511072 9.900152 99 H 6.310549 2.814372 10.806278 100 H 7.722916 3.914132 11.003638 101 H 2.372050 13.032477 10.960177 102 H 1.467568 13.187767 9.413862 103 H 2.944446 14.164204 9.690420 104 H 2.019117 11.460715 4.161669 105 H 2.280016 12.698141 2.887483 106 H 1.506538 13.154803 4.446456 107 H 7.196322 11.154245 0.691772 108 H 8.756243 10.452933 1.244859 109 H 8.119891 11.940137 2.018841 110 H 8.590650 10.633009 12.888706 111 H 7.350529 9.767374 11.922413 112 H 6.849430 10.946057 13.184960 113 H 5.845756 15.001227 11.107053 114 H 4.575072 15.562823 9.978417 115 H 5.561431 16.766553 10.876277 116 H 11.677318 17.417003 9.510408 117 H 12.996801 16.779934 10.536588 118 H 11.579395 17.600848 11.296702 119 H 12.034089 17.819366 3.169106 120 H 12.353829 16.060980 2.923127 121 H 13.374476 17.006258 4.044780 122 H 5.046400 15.437153 3.444411 123 H 6.127288 16.678799 2.702988 124 H 6.100714 16.448825 4.485446 125 H 12.850805 11.826511 0.924192 126 H 11.200933 11.112410 0.999632 127 H 12.481028 10.538564 2.130186 128 H 16.207757 15.325294 3.056730 129 H 17.031100 15.751855 4.604616 130 H 15.298593 16.175937 4.363397 131 H 17.013882 15.721775 9.536633 132 H 17.133698 13.951233 9.775822 133 H 16.486232 14.995967 11.094120 134 H 11.085122 10.769277 12.814618 135 H 11.140076 12.359690 11.991366 136 H 12.317585 11.980748 13.296178 137 H 17.527302 11.858930 10.052794 138 H 18.063740 10.340466 10.853775 139 H 16.405072 10.982867 11.142913 140 H 15.483939 4.822246 9.456698 141 H 14.400027 4.040277 10.645358 142 H 15.894892 4.887717 11.201574 143 H 14.571636 3.559472 4.078797 144 H 15.767198 4.498043 3.120438 145 H 14.018832 4.903984 3.029144 146 H 17.230599 11.554101 3.566140 147 H 17.775521 10.028276 2.774905 148 H 17.550886 10.100172 4.559932 149 H 10.365916 6.961340 0.751842 150 H 10.301418 8.697411 1.217884 151 H 9.259711 7.507678 2.058889 152 H 11.509292 1.946255 2.984252 153 H 11.505675 1.073127 4.559790 154 H 12.731939 2.347119 4.241277 155 H 11.193868 1.856740 10.999675 156 H 11.417578 1.039255 9.414881 157 H 9.864733 1.877457 9.791056 158 H 11.462245 7.842996 11.921294 159 H 10.653621 6.885341 13.208891 160 H 10.094059 8.553714 12.840223 ---------------------------------------------------------------------- Energy is -20.816260708 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 6.197 4.544 Dihedral: 7 39 9 40 -6.957 -5.496 Dihedral: 40 9 31 10 6.545 5.258 Dihedral: 10 31 23 28 -6.879 -5.341 Dihedral: 28 23 12 14 6.195 4.829 Dihedral: 14 12 6 13 -6.640 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 80 -18978.9986708 -0.0003560 0.002910 0.025931 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.612537Ha -20.4301271Ha 1.45E-02 74.5m 1 Ef -18978.606112Ha -20.4237018Ha 1.13E-02 74.6m 2 Ef -18978.613755Ha -20.4313453Ha 2.45E-03 74.6m 3 Ef -18978.613094Ha -20.4306840Ha 1.21E-03 74.6m 4 Ef -18978.612982Ha -20.4305720Ha 8.01E-04 74.7m 5 Ef -18978.612944Ha -20.4305341Ha 5.22E-04 74.7m 6 Ef -18978.612945Ha -20.4305346Ha 9.09E-05 74.8m 7 Ef -18978.612965Ha -20.4305553Ha 3.73E-05 74.8m 8 Ef -18978.612969Ha -20.4305591Ha 1.82E-05 74.9m 9 Ef -18978.612971Ha -20.4305605Ha 1.05E-05 74.9m 10 Ef -18978.612972Ha -20.4305619Ha 5.11E-06 75.0m 11 Ef -18978.612973Ha -20.4305629Ha 2.24E-06 75.0m 12 Ef -18978.612973Ha -20.4305634Ha 9.70E-07 75.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17020Ha -4.631eV Energy of Lowest Unoccupied Molecular Orbital: -0.11342Ha -3.086eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.852209 21.177445 17.716847 0.000951 -0.000412 0.000467 df S 14.502452 22.870743 21.251006 0.000796 -0.000731 -0.000206 df Au 15.839640 18.578334 8.848861 0.000122 -0.000880 0.000270 df S 13.145738 18.720999 5.164927 0.002411 -0.001654 0.001965 df Au 18.023010 24.224755 13.266697 0.000482 -0.001456 0.000131 df Au 21.799246 26.732932 16.278621 0.003250 0.008394 0.000535 df Au 13.698146 25.373242 10.162747 -0.005484 0.006466 -0.000824 df Au 14.606048 15.521111 13.226750 0.000539 0.000143 0.000567 df Au 10.662300 17.543699 16.305598 -0.008185 -0.000915 0.000793 df Au 15.941157 11.232839 10.159788 -0.002061 -0.007893 0.000053 df Au 23.343520 22.548554 13.229332 0.000655 0.000936 -0.000898 df Au 27.411350 20.313857 15.434839 -0.007515 -0.002246 0.000107 df Au 21.867010 26.948074 11.012218 -0.004477 -0.008515 0.000781 df Au 27.043667 20.122951 10.163305 0.007240 0.000882 -0.000845 df Au 13.478648 21.019865 13.292796 -0.001230 0.000738 -0.000175 df S 9.060296 15.542500 20.049793 -0.000510 -0.000039 0.000342 df S 29.144125 18.857937 6.344367 0.000457 -0.000167 0.000926 df Au 24.009174 16.942446 13.282601 -0.000151 0.000799 -0.000257 df Au 21.864462 19.482255 17.645599 -0.001006 -0.000136 -0.000412 df S 24.416360 20.483701 21.292777 -0.001392 -0.001889 -0.002046 df Au 20.136090 21.734467 8.777396 0.000588 0.000189 -0.000210 df S 21.814974 24.040538 5.177951 -0.000645 0.000709 -0.000323 df Au 24.163730 12.506536 16.403371 0.004712 -0.006781 0.000783 df S 21.265505 31.274296 9.564635 0.000625 0.000852 -0.000685 df S 20.942381 28.969846 20.122777 0.000162 0.000651 -0.000409 df Au 19.808901 13.125803 13.316998 0.000651 -0.002009 -0.000465 df S 26.628790 12.121991 20.204830 0.001901 -0.000561 -0.000079 df Au 24.336582 12.165790 11.120986 -0.005111 0.006924 0.000248 df S 28.444226 10.697679 9.663146 0.000522 -0.000219 -0.001460 df S 31.471474 18.740382 16.908979 0.000031 -0.000053 0.001104 df Au 15.670160 10.910702 15.423887 0.000941 0.008686 -0.000128 df S 12.374839 8.022059 16.768336 -0.000153 -0.000279 -0.000049 df S 13.788605 10.183094 6.304003 -0.000600 -0.000023 0.000265 df S 13.840104 27.725060 6.293637 -0.000455 0.000126 0.000278 df Au 17.864921 15.939763 17.629479 0.000554 -0.000360 -0.001054 df S 17.527561 13.159663 21.254434 0.000302 0.000639 -0.000130 df Au 20.693050 16.405718 8.929116 -0.001211 -0.000318 0.001605 df S 21.927379 14.009497 5.236409 0.000454 0.002270 0.002099 df Au 13.496999 25.700715 15.426063 0.005907 -0.006437 -0.000276 df Au 10.342886 17.650806 11.020841 0.008289 0.001258 -0.000659 df S 7.007882 14.864996 9.503497 0.000234 0.000393 -0.001741 df S 12.723633 29.956040 16.975181 -0.000525 0.000941 0.000778 df Au 10.660873 11.731492 18.462957 0.000095 -0.000727 -0.000258 df Au 10.357720 12.495264 7.872661 -0.000777 0.000249 0.000212 df Au 16.801938 29.531854 18.649493 -0.000127 0.000449 0.000661 df Au 17.554003 29.577469 7.843946 -0.000125 0.000577 -0.000428 df Au 29.088843 15.409081 18.573793 -0.000279 -0.000310 0.000471 df Au 28.805935 14.748494 7.956497 0.000050 -0.000813 0.000234 df Au 20.900037 10.127409 7.207314 -0.000778 -0.000627 0.000042 df S 19.846053 6.143921 8.938636 0.000671 0.000074 0.001317 df Au 20.922280 6.593634 13.207796 -0.000098 0.000222 -0.000349 df Au 19.742469 9.879410 19.191587 -0.000027 -0.000204 -0.000189 df S 22.079324 6.476089 17.478952 -0.000782 -0.000205 -0.001138 df Au 25.601804 25.023202 7.326129 0.000229 0.000030 -0.000050 df S 29.562377 26.051331 9.115716 -0.000317 -0.002020 0.000664 df Au 28.587725 26.724782 13.396940 -0.000451 -0.000112 0.001279 df Au 26.231324 24.081983 19.352239 0.000034 0.000692 -0.000595 df S 28.054394 27.789094 17.665965 0.000471 -0.000730 -0.000610 df Au 10.269668 21.546456 7.094766 -0.000754 0.000353 0.000080 df S 7.357449 24.471037 8.800165 -0.000384 -0.000630 0.000892 df Au 7.141669 23.305340 13.067356 0.000203 -0.000325 -0.000267 df Au 10.597414 22.627923 19.095448 0.000452 0.000452 -0.000563 df S 6.494268 22.328208 17.340832 0.000583 0.000004 -0.001054 df Au 18.887232 18.895435 13.251319 -0.000168 0.000956 -0.000396 df C 5.432048 16.233128 6.742526 0.000305 -0.001269 0.000963 df C 12.940902 6.836204 6.651618 0.000256 0.001267 -0.000233 df C 5.625734 15.415076 19.584269 0.001540 -0.000139 0.000141 df C 13.548781 6.203256 19.475166 -0.000144 0.000713 -0.000803 df C 4.650741 24.961173 18.670695 -0.001289 0.001343 0.000830 df C 4.252806 23.632355 7.496472 -0.001012 -0.000140 -0.000431 df C 14.848867 20.769728 2.942146 -0.000125 -0.000013 0.000469 df C 14.363952 20.220744 23.476858 -0.000355 0.000365 -0.000805 df C 10.520583 29.818628 19.644293 0.000495 -0.000083 -0.000892 df C 22.512842 32.043022 19.791728 -0.000689 -0.001227 0.000364 df C 23.362392 31.903408 6.879653 -0.000458 -0.000207 0.000805 df C 11.371035 30.138134 6.641625 0.000870 -0.000967 -0.000106 df C 22.837052 21.538586 3.000084 -0.000410 -0.000509 0.001258 df C 30.385157 29.188443 7.830685 0.000409 0.002703 -0.001171 df C 31.284027 28.047811 18.914689 0.001235 0.000091 0.000688 df C 22.168383 21.874890 23.543487 -0.000357 0.000284 -0.000075 df C 32.518554 20.546602 19.672270 -0.000444 -0.000522 -0.001069 df C 28.496950 9.235358 19.784597 -0.000194 0.001900 0.000557 df C 28.010443 8.597999 6.947592 0.000580 0.001117 0.001168 df C 32.465545 19.759646 6.792101 -0.001532 -0.000766 -0.000466 df C 19.319722 14.492563 2.991534 -0.000683 0.000005 -0.000406 df C 22.118753 3.839348 7.675121 0.001528 -0.001208 -0.001023 df C 20.683106 3.564974 18.766789 -0.001101 -0.001631 0.001003 df C 19.872676 14.425957 23.470235 0.000091 -0.000047 -0.000254 df H 4.535271 14.711372 5.652467 -0.000054 -0.000435 -0.000883 df H 6.775942 17.267526 5.557194 -0.000102 -0.000480 0.000793 df H 3.984638 17.536046 7.455998 0.000291 0.000632 0.000655 df H 11.996094 6.505337 8.461877 -0.000017 0.000574 0.000206 df H 14.700941 5.742805 6.568579 0.000248 -0.000031 -0.000040 df H 11.689657 6.303671 5.080717 -0.000578 -0.001026 -0.000664 df H 4.811315 14.250568 21.100089 -0.000612 -0.000515 0.000918 df H 5.148539 14.619938 17.732926 0.000028 0.000050 -0.000457 df H 4.915658 17.359984 19.709294 -0.000052 0.000323 -0.000260 df H 14.799501 4.736261 18.714294 0.000595 0.000328 -0.000277 df H 11.928905 5.322561 20.429183 -0.000372 -0.000175 0.000160 df H 14.607400 7.394513 20.795690 0.000244 0.000115 -0.000165 df H 4.483344 24.633606 20.710668 0.000061 -0.000102 0.000156 df H 2.778808 24.940073 17.785800 0.000637 0.000266 0.000171 df H 5.576950 26.768073 18.315095 -0.000467 -0.001858 -0.000001 df H 3.820554 21.650084 7.860075 0.001150 0.001739 0.000054 df H 4.300827 23.990738 5.455356 0.000201 -0.000074 0.000037 df H 2.839388 24.842666 8.406589 0.000626 -0.000581 0.000241 df H 13.609944 21.101466 1.312436 -0.000573 -0.000250 0.000022 df H 16.552703 19.752866 2.344464 0.000140 -0.000159 0.000076 df H 15.370302 22.567616 3.820294 -0.000919 -0.000663 -0.000216 df H 16.236724 20.081829 24.355249 -0.000107 0.000408 -0.000326 df H 13.887384 18.443350 22.532430 0.000203 0.000514 0.000225 df H 12.947336 20.669683 24.920739 0.000236 0.000592 -0.000400 df H 11.042991 28.337978 20.992232 0.000029 -0.000024 -0.000238 df H 8.643363 29.415835 18.862605 -0.000143 -0.000592 -0.000209 df H 10.509095 31.676651 20.568286 -0.000183 0.000617 -0.000228 df H 22.070438 32.913091 17.967277 0.000244 -0.000377 -0.000085 df H 24.557148 31.715442 19.921772 0.000393 0.000250 -0.000369 df H 21.873791 33.264002 21.345282 -0.000301 0.000858 0.000789 df H 22.741932 33.666168 5.975129 -0.000203 0.000758 0.000172 df H 23.354130 30.341905 5.523553 0.000121 -0.000117 0.000466 df H 25.274891 32.144408 7.638743 0.000271 -0.000659 -0.000012 df H 9.537319 29.177276 6.495796 -0.000481 -0.000206 -0.000116 df H 11.587141 31.522170 5.108890 -0.000360 0.000939 -0.000301 df H 11.524839 31.081469 8.477780 0.000742 -0.000211 0.000244 df H 24.275678 22.336462 1.733785 0.000884 0.001099 -0.000125 df H 21.168089 20.982619 1.900903 -0.000426 0.000662 -0.000101 df H 23.608880 19.914267 4.022866 0.000044 0.000324 0.000387 df H 30.624491 28.966868 5.779549 0.000279 -0.000987 -0.001403 df H 32.170213 29.783044 8.704054 0.000162 0.000091 0.000374 df H 28.899199 30.562886 8.244024 -0.000357 -0.000446 0.000463 df H 32.163564 29.695526 18.018696 -0.000324 -0.000860 -0.000002 df H 32.373115 26.353179 18.477081 -0.001648 0.001213 -0.000539 df H 31.165311 28.334967 20.964366 0.000070 0.000657 0.000086 df H 20.945098 20.347891 24.223499 0.000005 0.000452 0.000127 df H 21.027537 23.350924 22.655266 0.000999 -0.000834 0.000452 df H 23.261931 22.656953 25.120697 0.000343 -0.000507 -0.000592 df H 33.128057 22.411336 19.000167 -0.000245 0.000803 -0.000400 df H 34.128927 19.544634 20.521120 0.000996 -0.000747 0.000017 df H 30.992670 20.764262 21.055422 -0.000471 -0.000571 0.000203 df H 29.273242 9.117263 17.871376 -0.000362 -0.000006 0.000341 df H 27.217561 7.636260 20.108910 -0.000526 0.000234 -0.000269 df H 30.035040 9.236224 21.177601 0.000912 -0.000176 0.000031 df H 27.529624 6.727815 7.702914 -0.000557 0.000175 0.000524 df H 29.793929 8.495801 5.893615 0.000042 0.000179 -0.000321 df H 26.487842 9.266088 5.716935 0.000455 0.000378 0.000518 df H 32.565004 21.830957 6.727136 0.000330 0.000332 0.000148 df H 33.588790 18.940254 5.246102 0.001642 0.000056 -0.001214 df H 33.163175 19.089182 8.621580 -0.000829 -0.000309 0.000370 df H 19.563104 13.155258 1.424156 0.000238 -0.000382 -0.000153 df H 19.465090 16.437729 2.292320 -0.000482 0.000139 0.000084 df H 17.484837 14.207512 3.896655 0.001339 0.000278 -0.000384 df H 21.772265 3.684418 5.638585 -0.000593 0.000411 0.000305 df H 21.748922 2.027068 8.609582 -0.000097 0.000436 0.000550 df H 24.060980 4.434339 8.034649 -0.001465 -0.000177 0.000183 df H 21.131962 3.513028 20.789590 0.000563 0.000019 -0.000427 df H 21.572836 1.959605 17.802390 0.000462 0.000286 -0.000064 df H 18.639711 3.544310 18.482025 0.000921 0.001448 0.000250 df H 21.669644 14.822879 22.529874 -0.000945 -0.000286 0.000172 df H 20.144761 13.025561 24.973607 -0.000529 -0.000375 -0.000739 df H 19.080687 16.171308 24.261834 -0.000066 0.000115 -0.000224 df binding energy -20.8164344Ha -566.44424eV -13062.771kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2893327Ha Electrostatic = -2.8051750Ha Exchange-correlation = 7.3580219Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3858709Ha ===================== Total DFT-D energy = -18978.9988444Ha Total Energy Binding E Time Iter Ef -18978.998844Ha -20.8164344Ha 75.3m 14 Df binding energy extrapolated to T=0K -20.8164344 Ha -566.44424 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 81 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.917805 11.206621 9.375352 2 S 7.674367 12.102676 11.245548 3 Au 8.381976 9.831231 4.682615 4 S 6.956425 9.906726 2.733162 5 Au 9.537366 12.819188 7.020434 6 Au 11.535664 14.146458 8.614275 7 Au 7.248747 13.426942 5.377894 8 Au 7.729188 8.213418 6.999294 9 Au 5.642246 9.283725 8.628551 10 Au 8.435697 5.944163 5.376328 11 Au 12.352859 11.932181 7.000661 12 Au 14.505462 10.749630 8.167765 13 Au 11.571523 14.260307 5.827415 14 Au 14.310892 10.648607 5.378189 15 Au 7.132594 11.123234 7.034245 16 S 4.794502 8.224737 10.609894 17 S 15.422407 9.979191 3.357294 18 Au 12.705108 8.965556 7.028850 19 Au 11.570175 10.309565 9.337649 20 S 12.920581 10.839508 11.267653 21 Au 10.655560 11.501384 4.644798 22 S 11.543987 12.721705 2.740054 23 Au 12.786895 6.618174 8.680290 24 S 11.253221 16.549645 5.061387 25 S 11.082231 15.330182 10.648515 26 Au 10.482419 6.945876 7.047052 27 S 14.091349 6.414682 10.691936 28 Au 12.878365 6.437859 5.884972 29 S 15.052036 5.660968 5.113517 30 S 16.653987 9.916983 8.947846 31 Au 8.292291 5.773695 8.161969 32 S 6.548483 4.245091 8.873421 33 S 7.296615 5.388661 3.335935 34 S 7.323868 14.671470 3.330449 35 Au 9.453709 8.434960 9.329119 36 S 9.275186 6.963794 11.247362 37 Au 10.950290 8.681532 4.725085 38 S 11.603469 7.413507 2.770988 39 Au 7.142304 13.600232 8.163121 40 Au 5.473220 9.340404 5.831978 41 S 3.708412 7.866217 5.029034 42 S 6.733057 15.852053 8.982879 43 Au 5.641491 6.208038 9.770176 44 Au 5.481069 6.612209 4.166033 45 Au 8.891203 15.627584 9.868887 46 Au 9.289178 15.651722 4.150837 47 Au 15.393153 8.154134 9.828828 48 Au 15.243445 7.804567 4.210397 49 Au 11.059823 5.359194 3.813946 50 S 10.502079 3.251223 4.730123 51 Au 11.071594 3.489201 6.989265 52 Au 10.447265 5.227958 10.155751 53 S 11.683875 3.426999 9.249463 54 Au 13.547891 13.241708 3.876821 55 S 15.643736 13.785771 4.823829 56 Au 15.127973 14.142146 7.089356 57 Au 13.881019 12.743637 10.240764 58 S 14.845746 14.705355 9.348426 59 Au 5.434474 11.401894 3.754388 60 S 3.893395 12.949515 4.656847 61 Au 3.779209 12.332655 6.914947 62 Au 5.607910 11.974181 10.104876 63 S 3.436619 11.815579 9.176373 64 Au 9.994693 9.999034 7.012296 65 C 2.874516 8.590201 3.567991 66 C 6.848031 3.617563 3.519885 67 C 2.977010 8.157307 10.363549 68 C 7.169706 3.282622 10.305814 69 C 2.461066 13.208884 9.880106 70 C 2.250488 12.505704 3.966962 71 C 7.857682 10.990867 1.556917 72 C 7.601076 10.700357 12.423418 73 C 5.567253 15.779339 10.395312 74 C 11.913283 16.956437 10.473331 75 C 12.362845 16.882556 3.640555 76 C 6.017292 15.948414 3.514597 77 C 12.084847 11.397729 1.587576 78 C 16.079133 15.445859 4.143820 79 C 16.554794 14.842262 10.009222 80 C 11.731003 11.575693 12.458677 81 C 17.208078 10.872793 10.410117 82 C 15.079936 4.887141 10.469558 83 C 14.822488 4.549865 3.676507 84 C 17.180026 10.456354 3.594225 85 C 10.223557 7.669134 1.583052 86 C 11.704740 2.031695 4.061499 87 C 10.945028 1.886503 9.930957 88 C 10.516167 7.633888 12.419914 89 H 2.399962 7.784923 2.991157 90 H 3.585674 9.137581 2.940741 91 H 2.108579 9.279676 3.945544 92 H 6.348059 3.442476 4.477833 93 H 7.779403 3.038961 3.475942 94 H 6.185900 3.335759 2.688600 95 H 2.546038 7.541076 11.165686 96 H 2.724489 7.736538 9.383860 97 H 2.601254 9.186508 10.429709 98 H 7.831559 2.506322 9.903178 99 H 6.312505 2.816578 10.810658 100 H 7.729903 3.913008 11.004605 101 H 2.372483 13.035543 10.959613 102 H 1.470482 13.197718 9.411840 103 H 2.951195 14.165054 9.691931 104 H 2.021750 11.456731 4.159373 105 H 2.275900 12.695352 2.886850 106 H 1.502540 13.146173 4.448575 107 H 7.202072 11.166415 0.694511 108 H 8.759313 10.452766 1.240637 109 H 8.133613 11.942268 2.021612 110 H 8.592105 10.626847 12.888243 111 H 7.348887 9.759801 11.923649 112 H 6.851435 10.937925 13.187487 113 H 5.843699 14.995812 11.108611 114 H 4.573871 15.566190 9.981661 115 H 5.561174 16.762562 10.884268 116 H 11.679173 17.416857 9.507874 117 H 12.995083 16.783089 10.542148 118 H 11.575112 17.602552 11.295437 119 H 12.034512 17.815369 3.161902 120 H 12.358473 16.056245 2.922938 121 H 13.374896 17.010088 4.042249 122 H 5.046932 15.439950 3.437427 123 H 6.131651 16.680814 2.703508 124 H 6.098682 16.447605 4.486248 125 H 12.846136 11.819946 0.917479 126 H 11.201670 11.103524 1.005915 127 H 12.493281 10.538176 2.128809 128 H 16.205783 15.328607 3.058406 129 H 17.023743 15.760508 4.605987 130 H 15.292798 16.173183 4.362550 131 H 17.020225 15.714196 9.535083 132 H 17.131115 13.945502 9.777650 133 H 16.491972 14.994219 11.093865 134 H 11.083669 10.767640 12.818524 135 H 11.127293 12.356777 11.988651 136 H 12.309684 11.989543 13.293301 137 H 17.530613 11.859568 10.054455 138 H 18.060250 10.342575 10.859309 139 H 16.400615 10.987974 11.142049 140 H 15.490732 4.824648 9.457125 141 H 14.402913 4.040935 10.641177 142 H 15.893859 4.887599 11.206704 143 H 14.568049 3.560206 4.076206 144 H 15.766268 4.495784 3.118767 145 H 14.016762 4.903403 3.025272 146 H 17.232658 11.552445 3.559847 147 H 17.774422 10.022751 2.776118 148 H 17.549197 10.101560 4.562344 149 H 10.352349 6.961463 0.753631 150 H 10.300482 8.698472 1.213043 151 H 9.252577 7.518292 2.062021 152 H 11.521386 1.949710 2.983810 153 H 11.509034 1.072678 4.555994 154 H 12.732522 2.346551 4.251753 155 H 11.182553 1.859014 11.001377 156 H 11.415853 1.036978 9.420619 157 H 9.863710 1.875568 9.780266 158 H 11.467082 7.843930 11.922296 159 H 10.660148 6.892830 13.215464 160 H 10.097065 8.557488 12.838810 ---------------------------------------------------------------------- Energy is -20.816434351 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 6.048 4.544 Dihedral: 7 39 9 40 -6.902 -5.496 Dihedral: 40 9 31 10 6.537 5.258 Dihedral: 10 31 23 28 -6.885 -5.341 Dihedral: 28 23 12 14 6.040 4.829 Dihedral: 14 12 6 13 -6.479 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 81 -18978.9988444 -0.0001736 0.002703 0.042370 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.612053Ha -20.4296428Ha 1.45E-02 75.4m 1 Ef -18978.605999Ha -20.4235889Ha 1.13E-02 75.4m 2 Ef -18978.613661Ha -20.4312507Ha 2.45E-03 75.5m 3 Ef -18978.613016Ha -20.4306062Ha 1.24E-03 75.5m 4 Ef -18978.612904Ha -20.4304940Ha 8.36E-04 75.6m 5 Ef -18978.612861Ha -20.4304512Ha 5.34E-04 75.6m 6 Ef -18978.612860Ha -20.4304497Ha 9.13E-05 75.7m 7 Ef -18978.612880Ha -20.4304700Ha 3.75E-05 75.7m 8 Ef -18978.612884Ha -20.4304739Ha 1.85E-05 75.8m 9 Ef -18978.612885Ha -20.4304753Ha 1.06E-05 75.8m 10 Ef -18978.612887Ha -20.4304769Ha 4.40E-06 75.9m 11 Ef -18978.612888Ha -20.4304778Ha 2.01E-06 75.9m 12 Ef -18978.612888Ha -20.4304783Ha 8.92E-07 76.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17027Ha -4.633eV Energy of Lowest Unoccupied Molecular Orbital: -0.11355Ha -3.090eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.850916 21.175188 17.710443 0.000925 -0.000571 0.000225 df S 14.498552 22.857241 21.251280 0.000613 -0.000656 -0.000123 df Au 15.838043 18.582741 8.854119 0.000134 -0.000552 0.000342 df S 13.148039 18.736413 5.161315 0.001647 -0.001348 0.001843 df Au 18.020960 24.229794 13.265203 0.000330 -0.000967 0.000171 df Au 21.801309 26.739848 16.269984 0.003213 0.008501 0.000451 df Au 13.690586 25.380551 10.169249 -0.005558 0.006585 -0.000763 df Au 14.599486 15.519631 13.232360 0.000442 0.000081 0.000772 df Au 10.654014 17.542224 16.299274 -0.008208 -0.001019 0.000665 df Au 15.939940 11.232581 10.167728 -0.002031 -0.007830 0.000366 df Au 23.339506 22.543926 13.226372 0.000740 0.000712 -0.000860 df Au 27.406671 20.319757 15.436672 -0.007779 -0.001940 0.000143 df Au 21.868929 26.945504 11.006903 -0.004478 -0.008595 0.000887 df Au 27.048271 20.128455 10.162845 0.007503 0.000996 -0.001166 df Au 13.480126 21.020538 13.292592 -0.001077 0.000730 -0.000157 df S 9.061132 15.537063 20.043037 -0.000467 -0.000426 -0.000069 df S 29.142232 18.851922 6.346889 0.000604 -0.000450 0.001074 df Au 24.015229 16.934736 13.281308 -0.000235 0.000300 -0.000181 df Au 21.866110 19.477493 17.638193 -0.001309 -0.000315 -0.000962 df S 24.409718 20.492975 21.295883 -0.000781 -0.001577 -0.001853 df Au 20.135326 21.733565 8.777883 0.000663 0.000600 -0.000608 df S 21.823089 24.025345 5.182275 -0.000478 0.000140 0.000052 df Au 24.170426 12.499958 16.394401 0.004678 -0.006742 0.000459 df S 21.269292 31.273903 9.553659 0.000380 0.000893 -0.001013 df S 20.937884 28.970584 20.115985 -0.000430 0.000499 -0.000553 df Au 19.809644 13.125736 13.322233 0.000673 -0.001988 -0.000309 df S 26.627672 12.124820 20.200157 0.001408 -0.000296 0.000064 df Au 24.334672 12.162724 11.117953 -0.005074 0.007041 0.000516 df S 28.441311 10.689251 9.660682 0.000727 -0.000455 -0.000997 df S 31.473612 18.749122 16.911790 0.000394 0.000028 0.001131 df Au 15.672743 10.908305 15.427310 0.001110 0.008712 -0.000331 df S 12.378435 8.016752 16.778690 -0.000411 -0.000293 0.000183 df S 13.786624 10.188103 6.308118 -0.000962 0.000330 0.000171 df S 13.845042 27.727056 6.297950 0.000065 0.000463 0.000443 df Au 17.862860 15.942537 17.631975 0.000542 0.000021 -0.001185 df S 17.536618 13.161646 21.258798 0.000215 0.000768 -0.000250 df Au 20.695512 16.402277 8.928845 -0.001024 -0.000458 0.001514 df S 21.912245 14.005616 5.230211 0.000245 0.001536 0.002179 df Au 13.497219 25.701145 15.430331 0.005973 -0.006300 -0.000376 df Au 10.336595 17.656658 11.020246 0.007909 0.001143 -0.000589 df S 7.004586 14.872176 9.504577 0.000097 0.000578 -0.001119 df S 12.719064 29.953400 16.983893 -0.000195 0.000708 0.000637 df Au 10.662462 11.727246 18.466102 -0.000005 -0.000464 -0.000204 df Au 10.358904 12.498571 7.875143 -0.000230 -0.000118 -0.000099 df Au 16.800494 29.530637 18.647289 0.000171 0.000423 0.000621 df Au 17.556493 29.575276 7.843607 -0.000387 0.000394 -0.000380 df Au 29.090576 15.413792 18.572296 -0.000161 -0.000433 0.000441 df Au 28.801644 14.745875 7.957807 0.000021 -0.000269 -0.000021 df Au 20.895081 10.131321 7.205320 -0.000629 -0.000001 -0.000092 df S 19.851760 6.143623 8.933438 0.000510 0.000561 0.001089 df Au 20.926627 6.579938 13.206091 0.000098 -0.000180 -0.000289 df Au 19.749313 9.881748 19.193259 0.000395 -0.000412 -0.000270 df S 22.072674 6.475913 17.481128 -0.001039 0.000768 -0.000954 df Au 25.607269 25.015081 7.323766 -0.000017 -0.000322 -0.000328 df S 29.563702 26.063776 9.114111 -0.000361 -0.000717 0.000268 df Au 28.599713 26.734348 13.395594 -0.000194 -0.000003 0.001085 df Au 26.221836 24.084087 19.350443 -0.000332 0.000163 -0.000493 df S 28.064198 27.786937 17.666940 0.000716 -0.000793 -0.000604 df Au 10.280621 21.556892 7.094802 -0.000195 0.000157 -0.000080 df S 7.351749 24.467380 8.795737 0.000272 -0.000839 0.000800 df Au 7.126545 23.314718 13.065344 -0.000195 -0.000112 -0.000415 df Au 10.596906 22.614318 19.092886 0.000488 0.000107 -0.000614 df S 6.492791 22.336764 17.341970 0.001135 -0.000050 -0.000535 df Au 18.889105 18.886210 13.253571 -0.000005 0.000386 0.000095 df C 5.437584 16.238979 6.736674 0.000693 -0.001549 0.001250 df C 12.934136 6.840838 6.651859 0.000362 0.001407 -0.000065 df C 5.627598 15.408044 19.584221 0.002283 -0.000099 0.000125 df C 13.559307 6.201465 19.484717 0.000004 0.000741 -0.001087 df C 4.658912 24.977721 18.671973 -0.001435 0.001388 0.000995 df C 4.246725 23.616511 7.493564 -0.001130 -0.000077 -0.000639 df C 14.867685 20.783531 2.950102 -0.000130 -0.000772 0.000780 df C 14.364138 20.203074 23.470602 -0.000370 0.001174 -0.001333 df C 10.518387 29.810711 19.655863 0.000661 -0.000114 -0.001267 df C 22.506276 32.046530 19.790924 -0.000876 -0.001628 0.000261 df C 23.367842 31.896509 6.869499 -0.000608 -0.000286 0.001236 df C 11.376727 30.140726 6.638611 0.001168 -0.001398 -0.000109 df C 22.844792 21.525736 3.007201 -0.000645 -0.000222 0.001803 df C 30.370804 29.196135 7.832070 0.000336 0.001806 -0.001017 df C 31.294075 28.032423 18.915410 0.001234 0.000103 0.000847 df C 22.147517 21.881049 23.536997 -0.000325 -0.000191 -0.000143 df C 32.511886 20.553901 19.678316 -0.000659 -0.000656 -0.001355 df C 28.506470 9.242471 19.784508 -0.000381 0.002608 0.000733 df C 28.002813 8.597451 6.938191 0.000615 0.001322 0.001104 df C 32.462565 19.751601 6.791724 -0.002301 -0.000913 -0.000374 df C 19.296738 14.502285 2.997596 -0.000227 0.000443 -0.000105 df C 22.134515 3.843171 7.676782 0.001322 -0.001346 -0.000968 df C 20.668630 3.565022 18.767457 -0.000985 -0.001509 0.000984 df C 19.884829 14.432563 23.467325 -0.000614 -0.000637 -0.000752 df H 4.529960 14.719992 5.649981 -0.000525 -0.000448 -0.001000 df H 6.784628 17.267903 5.546846 0.000235 -0.000058 0.000317 df H 3.991654 17.547648 7.444825 0.000009 0.000666 0.000642 df H 11.999129 6.507268 8.468254 -0.000304 0.000595 0.000637 df H 14.689639 5.740322 6.548193 0.000437 -0.000346 -0.000309 df H 11.671180 6.318863 5.085807 -0.000545 -0.001080 -0.000935 df H 4.812806 14.232828 21.092873 -0.000917 -0.000472 0.001165 df H 5.149779 14.625498 17.726751 0.000084 -0.000090 -0.000751 df H 4.909691 17.349708 19.727226 -0.000377 0.000477 -0.000039 df H 14.797250 4.723753 18.722033 0.000588 0.000056 -0.000333 df H 11.938928 5.329636 20.447537 -0.000634 -0.000376 0.000106 df H 14.630816 7.394046 20.795823 0.000502 0.000538 0.000092 df H 4.486594 24.641486 20.709719 0.000277 -0.000290 0.000034 df H 2.788506 24.972835 17.780530 0.000173 0.000419 -0.000081 df H 5.601083 26.778355 18.325018 -0.000260 -0.001732 -0.000071 df H 3.828372 21.629439 7.849545 0.001088 0.001525 0.000044 df H 4.290833 23.982777 5.453850 0.000284 -0.000113 0.000069 df H 2.825580 24.813289 8.412227 0.000176 -0.000451 0.000466 df H 13.624270 21.139689 1.325936 -0.001166 -0.000124 -0.000464 df H 16.559950 19.751484 2.339031 0.000712 -0.000549 -0.000131 df H 15.409996 22.573166 3.840044 -0.000679 0.000325 0.000294 df H 16.239552 20.059919 24.347698 0.000480 0.000421 0.000122 df H 13.879643 18.424654 22.526746 -0.000176 -0.000219 0.000021 df H 12.951178 20.648111 24.920998 0.000020 0.000483 -0.000124 df H 11.035340 28.319111 20.996050 0.000204 -0.000271 0.000129 df H 8.637946 29.423570 18.872665 -0.000369 -0.000380 -0.000243 df H 10.508569 31.662667 20.594409 -0.000547 0.000774 0.000075 df H 22.075122 32.913004 17.960119 0.000034 -0.000178 -0.000642 df H 24.551581 31.724991 19.940326 0.000856 0.000394 -0.000058 df H 21.856618 33.270285 21.339587 -0.000239 0.001108 0.001160 df H 22.744266 33.652057 5.951878 -0.000096 0.000914 0.000071 df H 23.368789 30.326218 5.522000 0.000068 -0.000390 0.000235 df H 25.278038 32.153858 7.630680 0.000456 -0.000453 0.000004 df H 9.540295 29.185707 6.474320 -0.000865 -0.000177 -0.000216 df H 11.604277 31.530689 5.111731 -0.000369 0.001079 -0.000588 df H 11.518952 31.076717 8.480695 0.000805 -0.000115 0.000649 df H 24.264865 22.326834 1.721780 0.000892 0.000820 -0.000256 df H 21.171406 20.951602 1.924081 -0.000445 0.000819 -0.000266 df H 23.645572 19.913891 4.027191 0.000313 0.000576 0.000320 df H 30.616470 28.976260 5.784385 0.000022 -0.000855 -0.000421 df H 32.146147 29.812015 8.707554 -0.000362 0.000315 0.000155 df H 28.875528 30.559804 8.235319 0.000319 -0.001077 0.000222 df H 32.185147 29.670501 18.012690 -0.000267 -0.000830 -0.000017 df H 32.369942 26.328432 18.485957 -0.001904 0.001368 -0.000391 df H 31.179012 28.327237 20.963116 0.000203 0.000529 -0.000291 df H 20.942278 20.341632 24.229035 -0.000413 -0.000366 0.000292 df H 20.990051 23.341815 22.636004 0.000314 0.000187 -0.000261 df H 23.240432 22.686457 25.106711 0.001164 -0.000199 0.000056 df H 33.136388 22.414024 19.007409 -0.000033 0.000722 -0.000324 df H 34.115580 19.550318 20.538260 0.001139 -0.000522 -0.000010 df H 30.979466 20.781179 21.053997 -0.000671 -0.000533 0.000425 df H 29.298730 9.129172 17.873947 -0.000035 -0.000236 -0.000737 df H 27.229430 7.636791 20.096024 -0.000675 -0.000275 -0.000110 df H 30.033163 9.239002 21.193289 0.001198 -0.000415 0.000649 df H 27.515741 6.727407 7.690531 -0.000539 0.000092 0.000577 df H 29.789889 8.489004 5.890067 0.000237 0.000054 -0.000234 df H 26.482522 9.268874 5.704201 -0.000001 0.000341 0.000189 df H 32.569879 21.823469 6.707114 0.000494 0.000836 -0.000110 df H 33.585468 18.918135 5.251573 0.001777 0.000016 -0.001534 df H 33.159006 19.092029 8.627563 -0.000667 -0.000588 0.000907 df H 19.520734 13.151987 1.435547 0.000443 -0.000852 -0.000662 df H 19.464052 16.441864 2.284220 -0.000200 0.000556 -0.000173 df H 17.460871 14.240107 3.915032 0.000356 0.000108 0.000220 df H 21.812405 3.698980 5.634979 -0.000596 0.000248 0.000161 df H 21.757182 2.025316 8.596681 0.000196 0.000523 0.000467 df H 24.072142 4.434489 8.065563 -0.001435 -0.000246 0.000397 df H 21.092780 3.522945 20.797852 0.000867 0.000030 0.000302 df H 21.568633 1.953852 17.820112 0.000225 -0.000095 -0.000194 df H 18.628874 3.537116 18.451498 0.000637 0.001192 -0.000286 df H 21.684827 14.822499 22.524622 -0.000168 -0.000236 -0.000118 df H 20.160620 13.044648 24.983877 -0.000208 -0.000389 -0.000155 df H 19.094354 16.183932 24.251775 -0.000376 0.000490 0.000116 df binding energy -20.8166396Ha -566.44983eV -13062.899kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.3566926Ha Electrostatic = -2.7348937Ha Exchange-correlation = 7.3551858Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3861613Ha ===================== Total DFT-D energy = -18978.9990497Ha Total Energy Binding E Time Iter Ef -18978.999050Ha -20.8166396Ha 76.2m 14 Df binding energy extrapolated to T=0K -20.8166396 Ha -566.44983 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 82 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.917121 11.205427 9.371963 2 S 7.672303 12.095531 11.245693 3 Au 8.381131 9.833563 4.685398 4 S 6.957642 9.914883 2.731250 5 Au 9.536281 12.821855 7.019643 6 Au 11.536756 14.150118 8.609705 7 Au 7.244746 13.430809 5.381335 8 Au 7.725715 8.212635 7.002263 9 Au 5.637861 9.282945 8.625204 10 Au 8.435053 5.944026 5.380530 11 Au 12.350735 11.929732 6.999095 12 Au 14.502986 10.752752 8.168735 13 Au 11.572539 14.258947 5.824602 14 Au 14.313329 10.651520 5.377946 15 Au 7.133375 11.123590 7.034137 16 S 4.794945 8.221860 10.606318 17 S 15.421405 9.976008 3.358629 18 Au 12.708312 8.961476 7.028165 19 Au 11.571047 10.307045 9.333730 20 S 12.917066 10.844415 11.269296 21 Au 10.655156 11.500907 4.645056 22 S 11.548281 12.713665 2.742342 23 Au 12.790439 6.614693 8.675543 24 S 11.255225 16.549437 5.055579 25 S 11.079851 15.330573 10.644921 26 Au 10.482812 6.945840 7.049822 27 S 14.090757 6.416178 10.689463 28 Au 12.877354 6.436236 5.883367 29 S 15.050494 5.656508 5.112213 30 S 16.655118 9.921608 8.949334 31 Au 8.293659 5.772427 8.163781 32 S 6.550386 4.242282 8.878900 33 S 7.295567 5.391312 3.338112 34 S 7.326481 14.672526 3.332732 35 Au 9.452619 8.436427 9.330440 36 S 9.279979 6.964843 11.249671 37 Au 10.951593 8.679711 4.724941 38 S 11.595461 7.411453 2.767709 39 Au 7.142421 13.600460 8.165379 40 Au 5.469891 9.343501 5.831663 41 S 3.706667 7.870016 5.029606 42 S 6.730639 15.850657 8.987489 43 Au 5.642332 6.205791 9.771840 44 Au 5.481696 6.613959 4.167346 45 Au 8.890438 15.626940 9.867720 46 Au 9.290496 15.650562 4.150658 47 Au 15.394070 8.156628 9.828036 48 Au 15.241173 7.803181 4.211090 49 Au 11.057201 5.361264 3.812891 50 S 10.505099 3.251065 4.727372 51 Au 11.073894 3.481953 6.988362 52 Au 10.450886 5.229196 10.156635 53 S 11.680356 3.426906 9.250615 54 Au 13.550783 13.237411 3.875570 55 S 15.644437 13.792356 4.822980 56 Au 15.134317 14.147208 7.088643 57 Au 13.875998 12.744750 10.239813 58 S 14.850934 14.704214 9.348942 59 Au 5.440270 11.407416 3.754407 60 S 3.890378 12.947580 4.654503 61 Au 3.771205 12.337617 6.913883 62 Au 5.607641 11.966982 10.103520 63 S 3.435837 11.820106 9.176975 64 Au 9.995684 9.994152 7.013488 65 C 2.877446 8.593298 3.564894 66 C 6.844450 3.620016 3.520012 67 C 2.977997 8.153586 10.363524 68 C 7.175276 3.281674 10.310868 69 C 2.465390 13.217641 9.880783 70 C 2.247270 12.497320 3.965423 71 C 7.867640 10.998171 1.561127 72 C 7.601174 10.691006 12.420107 73 C 5.566091 15.775149 10.401435 74 C 11.909808 16.958293 10.472906 75 C 12.365730 16.878905 3.635182 76 C 6.020305 15.949785 3.513001 77 C 12.088943 11.390929 1.591342 78 C 16.071538 15.449929 4.144553 79 C 16.560112 14.834119 10.009604 80 C 11.719961 11.578953 12.455243 81 C 17.204549 10.876656 10.413316 82 C 15.084974 4.890905 10.469511 83 C 14.818450 4.549575 3.671533 84 C 17.178450 10.452097 3.594026 85 C 10.211394 7.674279 1.586260 86 C 11.713081 2.033718 4.062378 87 C 10.937368 1.886528 9.931311 88 C 10.522598 7.637384 12.418374 89 H 2.397152 7.789484 2.989841 90 H 3.590271 9.137781 2.935265 91 H 2.112292 9.285816 3.939632 92 H 6.349665 3.443498 4.481207 93 H 7.773422 3.037647 3.465155 94 H 6.176122 3.343798 2.691293 95 H 2.546827 7.531688 11.161868 96 H 2.725146 7.739480 9.380593 97 H 2.598097 9.181070 10.439198 98 H 7.830367 2.499703 9.907273 99 H 6.317809 2.820322 10.820370 100 H 7.742294 3.912761 11.004676 101 H 2.374203 13.039713 10.959111 102 H 1.475614 13.215055 9.409051 103 H 2.963965 14.170495 9.697182 104 H 2.025887 11.445806 4.153800 105 H 2.270611 12.691139 2.886053 106 H 1.495233 13.130627 4.451559 107 H 7.209653 11.186642 0.701655 108 H 8.763148 10.452035 1.237762 109 H 8.154619 11.945205 2.032064 110 H 8.593601 10.615252 12.884247 111 H 7.344791 9.749907 11.920641 112 H 6.853468 10.926510 13.187624 113 H 5.839650 14.985828 11.110631 114 H 4.571004 15.570283 9.986984 115 H 5.560895 16.755162 10.898092 116 H 11.681651 17.416812 9.504085 117 H 12.992137 16.788142 10.551966 118 H 11.566024 17.605877 11.292423 119 H 12.035747 17.807902 3.149598 120 H 12.366231 16.047943 2.922116 121 H 13.376562 17.015089 4.037982 122 H 5.048507 15.444411 3.426063 123 H 6.140719 16.685322 2.705012 124 H 6.095567 16.445091 4.487790 125 H 12.840414 11.814852 0.911127 126 H 11.203426 11.087110 1.018180 127 H 12.512698 10.537977 2.131098 128 H 16.201538 15.333576 3.060964 129 H 17.011009 15.775839 4.607839 130 H 15.280271 16.171552 4.357943 131 H 17.031647 15.700953 9.531905 132 H 17.129436 13.932406 9.782347 133 H 16.499223 14.990128 11.093203 134 H 11.082176 10.764328 12.821453 135 H 11.107457 12.351957 11.978457 136 H 12.298307 12.005156 13.285899 137 H 17.535022 11.860990 10.058288 138 H 18.053188 10.345583 10.868379 139 H 16.393627 10.996926 11.141295 140 H 15.504220 4.830950 9.458485 141 H 14.409194 4.041216 10.634358 142 H 15.892865 4.889069 11.215005 143 H 14.560703 3.559991 4.069654 144 H 15.764131 4.492187 3.116889 145 H 14.013947 4.904877 3.018533 146 H 17.235238 11.548483 3.549252 147 H 17.772665 10.011046 2.779013 148 H 17.546990 10.103066 4.565510 149 H 10.329928 6.959732 0.759659 150 H 10.299933 8.700660 1.208757 151 H 9.239895 7.535540 2.071746 152 H 11.542627 1.957416 2.981902 153 H 11.513405 1.071751 4.549168 154 H 12.738429 2.346630 4.268112 155 H 11.161819 1.864262 11.005750 156 H 11.413629 1.033934 9.429997 157 H 9.857976 1.871761 9.764112 158 H 11.475116 7.843729 11.919517 159 H 10.668540 6.902930 13.220898 160 H 10.104297 8.564168 12.833487 ---------------------------------------------------------------------- Energy is -20.816639648 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.865 4.544 Dihedral: 7 39 9 40 -6.811 -5.496 Dihedral: 40 9 31 10 6.456 5.258 Dihedral: 10 31 23 28 -6.870 -5.341 Dihedral: 28 23 12 14 5.848 4.829 Dihedral: 14 12 6 13 -6.337 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 82 -18978.9990497 -0.0002053 0.002608 0.026522 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.612730Ha -20.4303196Ha 1.45E-02 76.3m 1 Ef -18978.606107Ha -20.4236971Ha 1.13E-02 76.3m 2 Ef -18978.613750Ha -20.4313404Ha 2.44E-03 76.4m 3 Ef -18978.613084Ha -20.4306738Ha 1.17E-03 76.4m 4 Ef -18978.612974Ha -20.4305639Ha 7.62E-04 76.5m 5 Ef -18978.612941Ha -20.4305308Ha 4.96E-04 76.5m 6 Ef -18978.612946Ha -20.4305363Ha 9.13E-05 76.6m 7 Ef -18978.612967Ha -20.4305567Ha 3.75E-05 76.6m 8 Ef -18978.612971Ha -20.4305606Ha 1.87E-05 76.7m 9 Ef -18978.612972Ha -20.4305621Ha 1.06E-05 76.7m 10 Ef -18978.612973Ha -20.4305630Ha 6.15E-06 76.8m 11 Ef -18978.612974Ha -20.4305641Ha 2.47E-06 76.8m 12 Ef -18978.612975Ha -20.4305646Ha 1.13E-06 76.9m 13 Ef -18978.612975Ha -20.4305648Ha 6.75E-07 76.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17033Ha -4.635eV Energy of Lowest Unoccupied Molecular Orbital: -0.11356Ha -3.090eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.846124 21.177830 17.704294 0.000779 -0.000629 -0.000083 df S 14.493193 22.846976 21.256872 0.000388 -0.000255 -0.000158 df Au 15.839946 18.591991 8.853728 0.000307 -0.000105 0.000522 df S 13.147095 18.753937 5.150512 0.000512 -0.000739 0.001346 df Au 18.017799 24.238657 13.262654 0.000039 -0.000437 0.000281 df Au 21.803863 26.743573 16.260406 0.003203 0.008489 0.000269 df Au 13.678838 25.384505 10.176934 -0.005700 0.006600 -0.000657 df Au 14.594602 15.519326 13.237341 0.000232 0.000195 0.000998 df Au 10.644405 17.540367 16.289227 -0.008246 -0.001136 0.000463 df Au 15.939532 11.232053 10.175303 -0.002003 -0.007798 0.000561 df Au 23.333594 22.535510 13.226935 0.000816 0.000304 -0.000757 df Au 27.402813 20.327457 15.445861 -0.007790 -0.001493 0.000455 df Au 21.879687 26.942893 10.998979 -0.004270 -0.008256 0.000657 df Au 27.055496 20.138581 10.168437 0.007733 0.001254 -0.001320 df Au 13.485249 21.016503 13.288868 -0.000828 0.000599 -0.000178 df S 9.061540 15.536170 20.035892 -0.000014 -0.000799 -0.000394 df S 29.140581 18.853294 6.350442 0.000392 -0.000731 0.000811 df Au 24.020666 16.927965 13.280960 -0.000362 -0.000373 -0.000169 df Au 21.867414 19.474880 17.636946 -0.001585 -0.000522 -0.001575 df S 24.406192 20.505363 21.307839 -0.000079 -0.001003 -0.001269 df Au 20.135479 21.738913 8.776873 0.000710 0.001076 -0.001123 df S 21.832501 24.010366 5.181677 -0.000232 -0.000449 0.000541 df Au 24.175080 12.491508 16.380405 0.004653 -0.006749 0.000075 df S 21.269048 31.271291 9.547863 -0.000217 0.000741 -0.001013 df S 20.935686 28.969441 20.110570 -0.001068 0.000055 -0.000391 df Au 19.809708 13.136752 13.325472 0.000546 -0.001872 -0.000009 df S 26.620470 12.125596 20.192391 0.000403 0.000287 0.000433 df Au 24.333246 12.163005 11.109710 -0.004758 0.007016 0.000586 df S 28.438881 10.685278 9.660818 0.000904 -0.000524 -0.000045 df S 31.477340 18.754542 16.909748 0.000632 -0.000035 0.000633 df Au 15.685506 10.904032 15.432254 0.001502 0.008584 -0.000394 df S 12.383311 8.017054 16.786672 -0.000787 -0.000292 0.000354 df S 13.789903 10.187526 6.310971 -0.001064 0.000840 -0.000087 df S 13.847318 27.728486 6.303131 0.000774 0.000594 0.000371 df Au 17.859165 15.948498 17.641022 0.000507 0.000386 -0.001235 df S 17.544661 13.161080 21.266917 -0.000079 0.000759 -0.000481 df Au 20.701756 16.403852 8.920727 -0.000811 -0.000554 0.001360 df S 21.900277 13.997938 5.217952 -0.000237 0.000527 0.001877 df Au 13.492220 25.695758 15.438022 0.005913 -0.005897 -0.000234 df Au 10.330092 17.659586 11.016369 0.007420 0.001044 -0.000579 df S 7.002609 14.872088 9.508523 -0.000032 0.000515 0.000038 df S 12.718752 29.946991 16.986464 0.000391 0.000315 0.000231 df Au 10.663592 11.727890 18.468307 -0.000168 -0.000104 -0.000120 df Au 10.362784 12.495997 7.875972 0.000342 -0.000557 -0.000430 df Au 16.802587 29.527373 18.640084 0.000387 0.000410 0.000455 df Au 17.555892 29.571440 7.847966 -0.000556 0.000236 -0.000238 df Au 29.093779 15.414297 18.566713 0.000116 -0.000447 0.000359 df Au 28.798617 14.748516 7.959013 0.000039 0.000313 -0.000268 df Au 20.891787 10.135372 7.201311 -0.000371 0.000835 -0.000235 df S 19.853311 6.143807 8.926634 0.000231 0.000879 0.000306 df Au 20.933169 6.560703 13.204264 0.000384 -0.000777 -0.000199 df Au 19.758117 9.883977 19.198731 0.000725 -0.000457 -0.000277 df S 22.071172 6.476261 17.484585 -0.001088 0.001586 -0.000362 df Au 25.613811 25.008068 7.314111 -0.000376 -0.000668 -0.000688 df S 29.564493 26.075234 9.111240 -0.000210 0.001165 -0.000293 df Au 28.614790 26.747516 13.391960 0.000266 0.000159 0.000623 df Au 26.213433 24.086636 19.352980 -0.000767 -0.000591 -0.000351 df S 28.071358 27.787082 17.667314 0.001019 -0.000558 -0.000351 df Au 10.293693 21.567830 7.093076 0.000628 -0.000211 -0.000313 df S 7.348377 24.466027 8.791305 0.000755 -0.000850 0.000364 df Au 7.107773 23.325947 13.064847 -0.000776 0.000174 -0.000487 df Au 10.594470 22.599041 19.097423 0.000609 -0.000279 -0.000560 df S 6.490410 22.342003 17.344981 0.001309 0.000079 0.000277 df Au 18.891748 18.877857 13.256661 0.000160 -0.000331 0.000668 df C 5.440681 16.242881 6.734486 0.000735 -0.001195 0.000969 df C 12.932345 6.838082 6.653259 0.000290 0.000536 -0.000023 df C 5.626059 15.407468 19.583593 0.001764 -0.000046 0.000173 df C 13.563033 6.198040 19.491776 0.000109 0.000473 -0.000554 df C 4.661138 24.985241 18.669584 -0.001276 0.001184 0.000573 df C 4.241846 23.610724 7.493722 -0.001192 0.000052 -0.000326 df C 14.881831 20.793564 2.945382 0.000058 -0.000867 0.000474 df C 14.367766 20.190285 23.475515 -0.000158 0.001636 -0.001440 df C 10.518868 29.808653 19.662934 0.000513 -0.000024 -0.000963 df C 22.505148 32.049062 19.788793 -0.000569 -0.000988 0.000247 df C 23.369698 31.894673 6.863291 -0.000447 -0.000187 0.000929 df C 11.376694 30.142684 6.637658 0.000723 -0.000985 -0.000125 df C 22.845876 21.513566 3.004354 -0.000622 -0.000401 0.001138 df C 30.366417 29.196211 7.837121 0.000240 0.000478 -0.000171 df C 31.299287 28.027545 18.914203 0.000903 0.000196 0.000537 df C 22.132532 21.886255 23.542608 -0.000534 -0.000270 0.000219 df C 32.510536 20.558018 19.681736 -0.000436 -0.000454 -0.000882 df C 28.507243 9.241166 19.781649 -0.000253 0.001984 0.000503 df C 27.998227 8.594874 6.932343 0.000354 0.000919 0.000615 df C 32.462503 19.752437 6.794092 -0.001709 -0.000624 -0.000271 df C 19.283166 14.507860 2.993947 -0.000180 0.000680 -0.000221 df C 22.139190 3.844454 7.677868 0.001217 -0.001119 -0.000922 df C 20.664664 3.564819 18.766830 -0.000735 -0.001293 0.001124 df C 19.891905 14.437939 23.474177 -0.001180 -0.000925 -0.001005 df H 4.526358 14.727127 5.649700 -0.000833 -0.000108 -0.000830 df H 6.787479 17.271228 5.542596 0.000303 0.000165 -0.000015 df H 3.992851 17.548830 7.440432 0.000023 0.000185 0.000373 df H 11.999668 6.502962 8.470078 -0.000362 0.000588 0.000497 df H 14.683048 5.734053 6.538172 -0.000054 -0.000183 -0.000510 df H 11.666388 6.326345 5.089100 0.000018 -0.000852 -0.000470 df H 4.811406 14.230436 21.087736 -0.000838 0.000164 0.000582 df H 5.148522 14.629741 17.725692 0.000296 0.000013 -0.000306 df H 4.904991 17.345255 19.735790 -0.000390 -0.000208 0.000138 df H 14.791969 4.713367 18.729673 0.000311 0.000033 -0.000166 df H 11.940443 5.332429 20.452078 -0.000173 -0.000236 -0.000411 df H 14.639028 7.389004 20.799313 0.000363 0.000515 -0.000153 df H 4.486025 24.647590 20.706423 0.000385 -0.000401 -0.000170 df H 2.791057 24.984633 17.776945 0.000085 0.000499 -0.000073 df H 5.605613 26.785322 18.326136 -0.000329 -0.001693 -0.000019 df H 3.822514 21.623124 7.845988 0.000854 0.001556 -0.000099 df H 4.281949 23.978244 5.454461 0.000262 -0.000185 0.000221 df H 2.819223 24.804001 8.414130 0.000095 -0.000604 0.000380 df H 13.637879 21.158978 1.326165 -0.000893 -0.000343 0.000192 df H 16.565348 19.752199 2.328914 0.000512 -0.000333 -0.000146 df H 15.436518 22.578895 3.835689 -0.000671 0.000276 0.000143 df H 16.244383 20.050092 24.352838 0.000754 0.000421 0.000414 df H 13.879988 18.407992 22.536427 -0.000558 -0.000830 0.000011 df H 12.955484 20.631306 24.928606 -0.000101 0.000307 -0.000027 df H 11.031401 28.313171 20.999827 0.000207 -0.000083 0.000111 df H 8.637238 29.432356 18.879379 -0.000180 -0.000032 -0.000086 df H 10.508286 31.656230 20.607998 -0.000990 0.000306 0.000116 df H 22.078301 32.915982 17.957528 -0.000026 -0.000134 -0.000556 df H 24.548466 31.728832 19.948790 0.000412 0.000603 0.000224 df H 21.853837 33.270834 21.335747 0.000206 0.000734 0.000717 df H 22.745167 33.645020 5.939708 0.000294 0.000490 0.000246 df H 23.376095 30.321432 5.520264 -0.000015 -0.000192 0.000327 df H 25.277286 32.163672 7.625796 0.000289 -0.000218 -0.000144 df H 9.541355 29.190630 6.464894 -0.000447 0.000246 -0.000211 df H 11.609479 31.530464 5.112585 -0.000504 0.000489 -0.000109 df H 11.511152 31.077514 8.479546 0.000690 -0.000289 0.000306 df H 24.253572 22.310737 1.710312 -0.000108 -0.000144 0.000661 df H 21.171255 20.935283 1.933923 0.000829 0.001251 0.000418 df H 23.659473 19.906760 4.014588 0.000007 0.001618 -0.000555 df H 30.613557 28.986146 5.792098 -0.000234 -0.000488 0.000845 df H 32.136109 29.822244 8.708818 -0.001538 0.000280 -0.000498 df H 28.874560 30.559838 8.233842 0.001512 -0.001931 -0.000240 df H 32.193845 29.662846 18.011403 -0.000340 -0.000995 0.000138 df H 32.374361 26.322414 18.490789 -0.001956 0.001629 -0.000064 df H 31.189646 28.322876 20.961144 0.000457 0.000330 -0.000684 df H 20.939631 20.338239 24.236839 -0.000341 -0.000495 0.000222 df H 20.965534 23.339743 22.639820 0.000101 0.000488 -0.000333 df H 23.224561 22.700075 25.107800 0.001320 -0.000333 -0.000225 df H 33.144292 22.413311 19.011936 -0.000000 0.000074 -0.000034 df H 34.109389 19.556354 20.547712 0.000724 0.000117 -0.000292 df H 30.974932 20.791616 21.051718 -0.000451 -0.000489 0.000320 df H 29.308051 9.127981 17.873749 0.000079 -0.000397 -0.001044 df H 27.234713 7.633303 20.091431 -0.000138 -0.000060 0.000027 df H 30.025113 9.237742 21.199866 0.000926 -0.000652 0.000782 df H 27.514300 6.725706 7.685162 -0.000335 0.000493 0.000397 df H 29.787816 8.485686 5.889479 0.000188 -0.000069 0.000027 df H 26.477311 9.262214 5.696187 -0.000217 0.000142 -0.000019 df H 32.572965 21.822319 6.697955 0.000531 0.000391 -0.000322 df H 33.579326 18.911997 5.256914 0.001186 0.000375 -0.000921 df H 33.161050 19.096679 8.629731 -0.000610 -0.000639 0.000654 df H 19.499186 13.156266 1.434836 0.000489 -0.000244 -0.000061 df H 19.464029 16.442341 2.273970 -0.000059 0.000052 -0.000257 df H 17.446298 14.255913 3.912142 0.000360 -0.000005 0.000139 df H 21.831402 3.700482 5.636197 -0.000393 0.000097 0.001020 df H 21.763853 2.023274 8.588530 0.000774 0.000891 0.000003 df H 24.074406 4.428296 8.078340 -0.002122 -0.000828 0.000311 df H 21.075575 3.524945 20.798434 0.000836 0.000002 -0.000205 df H 21.563530 1.948615 17.830226 -0.000646 0.000006 0.000151 df H 18.628477 3.523643 18.436330 0.001184 0.000511 -0.000505 df H 21.694916 14.829049 22.533779 0.000467 -0.000240 -0.000171 df H 20.174974 13.061007 25.000781 0.000173 -0.000171 0.000310 df H 19.096397 16.189310 24.254641 -0.000514 0.000474 0.000312 df binding energy -20.8168405Ha -566.45529eV -13063.025kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.3347616Ha Electrostatic = -2.7591420Ha Exchange-correlation = 7.3574165Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3862757Ha ===================== Total DFT-D energy = -18978.9992505Ha Total Energy Binding E Time Iter Ef -18978.999251Ha -20.8168405Ha 77.1m 15 Df binding energy extrapolated to T=0K -20.8168405 Ha -566.45529 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 83 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.914585 11.206825 9.368709 2 S 7.669468 12.090099 11.248652 3 Au 8.382138 9.838458 4.685191 4 S 6.957143 9.924156 2.725533 5 Au 9.534608 12.826545 7.018294 6 Au 11.538107 14.152090 8.604636 7 Au 7.238529 13.432901 5.385401 8 Au 7.723131 8.212474 7.004899 9 Au 5.632776 9.281963 8.619888 10 Au 8.434837 5.943746 5.384538 11 Au 12.347606 11.925278 6.999392 12 Au 14.500944 10.756827 8.173598 13 Au 11.578232 14.257565 5.820409 14 Au 14.317152 10.656878 5.380905 15 Au 7.136086 11.121454 7.032166 16 S 4.795161 8.221387 10.602537 17 S 15.420531 9.976734 3.360509 18 Au 12.711189 8.957893 7.027982 19 Au 11.571737 10.305663 9.333070 20 S 12.915200 10.850971 11.275623 21 Au 10.655237 11.503737 4.644521 22 S 11.553262 12.705739 2.742025 23 Au 12.792902 6.610221 8.668137 24 S 11.255095 16.548055 5.052512 25 S 11.078688 15.329968 10.642056 26 Au 10.482846 6.951670 7.051536 27 S 14.086946 6.416589 10.685353 28 Au 12.876599 6.436385 5.879005 29 S 15.049208 5.654406 5.112285 30 S 16.657091 9.924476 8.948253 31 Au 8.300412 5.770165 8.166397 32 S 6.552966 4.242443 8.883124 33 S 7.297303 5.391007 3.339622 34 S 7.327685 14.673283 3.335473 35 Au 9.450663 8.439582 9.335227 36 S 9.284235 6.964543 11.253968 37 Au 10.954898 8.680545 4.720646 38 S 11.589128 7.407390 2.761221 39 Au 7.139776 13.597609 8.169449 40 Au 5.466449 9.345050 5.829612 41 S 3.705621 7.869970 5.031694 42 S 6.730473 15.847265 8.988850 43 Au 5.642930 6.206132 9.773007 44 Au 5.483749 6.612597 4.167785 45 Au 8.891546 15.625213 9.863908 46 Au 9.290178 15.648532 4.152965 47 Au 15.395765 8.156895 9.825082 48 Au 15.239572 7.804579 4.211728 49 Au 11.055458 5.363408 3.810770 50 S 10.505920 3.251163 4.723771 51 Au 11.077356 3.471775 6.987395 52 Au 10.455545 5.230375 10.159531 53 S 11.679561 3.427090 9.252444 54 Au 13.554245 13.233700 3.870461 55 S 15.644856 13.798420 4.821461 56 Au 15.142295 14.154176 7.086720 57 Au 13.871551 12.746099 10.241156 58 S 14.854723 14.704291 9.349140 59 Au 5.447188 11.413204 3.753494 60 S 3.888594 12.946864 4.652158 61 Au 3.761271 12.343559 6.913619 62 Au 5.606352 11.958898 10.105921 63 S 3.434577 11.822879 9.178569 64 Au 9.997082 9.989731 7.015123 65 C 2.879084 8.595362 3.563737 66 C 6.843502 3.618557 3.520753 67 C 2.977182 8.153281 10.363191 68 C 7.177248 3.279862 10.314604 69 C 2.466568 13.221620 9.879518 70 C 2.244688 12.494257 3.965507 71 C 7.875126 11.003480 1.558629 72 C 7.603094 10.684239 12.422707 73 C 5.566345 15.774060 10.405177 74 C 11.909212 16.959633 10.471778 75 C 12.366712 16.877934 3.631897 76 C 6.020287 15.950822 3.512497 77 C 12.089517 11.384489 1.589836 78 C 16.069216 15.449970 4.147226 79 C 16.562870 14.831538 10.008965 80 C 11.712031 11.581707 12.458212 81 C 17.203835 10.878835 10.415126 82 C 15.085383 4.890215 10.467998 83 C 14.816024 4.548212 3.668438 84 C 17.178417 10.452539 3.595278 85 C 10.204212 7.677229 1.584329 86 C 11.715555 2.034397 4.062953 87 C 10.935269 1.886421 9.930979 88 C 10.526343 7.640228 12.421999 89 H 2.395245 7.793260 2.989692 90 H 3.591779 9.139540 2.933016 91 H 2.112926 9.286441 3.937307 92 H 6.349951 3.441219 4.482172 93 H 7.769935 3.034330 3.459851 94 H 6.173587 3.347758 2.693036 95 H 2.546087 7.530423 11.159149 96 H 2.724480 7.741726 9.380032 97 H 2.595609 9.178714 10.443731 98 H 7.827573 2.494207 9.911316 99 H 6.318610 2.821800 10.822773 100 H 7.746640 3.910093 11.006522 101 H 2.373902 13.042943 10.957367 102 H 1.476964 13.221298 9.407154 103 H 2.966363 14.174182 9.697773 104 H 2.022787 11.442464 4.151918 105 H 2.265910 12.688740 2.886376 106 H 1.491868 13.125712 4.452566 107 H 7.216855 11.196849 0.701776 108 H 8.766005 10.452414 1.232408 109 H 8.168654 11.948237 2.029759 110 H 8.596157 10.610052 12.886967 111 H 7.344973 9.741090 11.925763 112 H 6.855747 10.917617 13.191650 113 H 5.837566 14.982685 11.112630 114 H 4.570629 15.574932 9.990537 115 H 5.560745 16.751756 10.905283 116 H 11.683334 17.418387 9.502714 117 H 12.990489 16.790175 10.556445 118 H 11.564553 17.606167 11.290391 119 H 12.036224 17.804178 3.143158 120 H 12.370097 16.045411 2.921198 121 H 13.376164 17.020282 4.035397 122 H 5.049068 15.447016 3.421075 123 H 6.143472 16.685203 2.705463 124 H 6.091440 16.445512 4.487183 125 H 12.834438 11.806334 0.905058 126 H 11.203346 11.078475 1.023388 127 H 12.520054 10.534204 2.124428 128 H 16.199996 15.338808 3.065046 129 H 17.005696 15.781252 4.608508 130 H 15.279759 16.171570 4.357161 131 H 17.036249 15.696902 9.531224 132 H 17.131774 13.929221 9.784904 133 H 16.504850 14.987821 11.092160 134 H 11.080775 10.762533 12.825583 135 H 11.094483 12.350860 11.980477 136 H 12.289909 12.012363 13.286475 137 H 17.539204 11.860613 10.060683 138 H 18.049912 10.348777 10.873381 139 H 16.391228 11.002449 11.140089 140 H 15.509153 4.830320 9.458380 141 H 14.411989 4.039370 10.631927 142 H 15.888605 4.888403 11.218486 143 H 14.559940 3.559090 4.066813 144 H 15.763033 4.490432 3.116578 145 H 14.011190 4.901353 3.014292 146 H 17.236871 11.547874 3.544405 147 H 17.769414 10.007798 2.781839 148 H 17.548072 10.105527 4.566657 149 H 10.318525 6.961996 0.759283 150 H 10.299920 8.700912 1.203333 151 H 9.232183 7.543904 2.070216 152 H 11.552680 1.958211 2.982547 153 H 11.516935 1.070671 4.544854 154 H 12.739627 2.343353 4.274873 155 H 11.152714 1.865320 11.006057 156 H 11.410929 1.031163 9.435349 157 H 9.857766 1.864631 9.756086 158 H 11.480455 7.847195 11.924362 159 H 10.676137 6.911587 13.229844 160 H 10.105378 8.567014 12.835003 ---------------------------------------------------------------------- Energy is -20.816840457 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.675 4.544 Dihedral: 7 39 9 40 -6.700 -5.496 Dihedral: 40 9 31 10 6.307 5.258 Dihedral: 10 31 23 28 -6.837 -5.341 Dihedral: 28 23 12 14 5.653 4.829 Dihedral: 14 12 6 13 -6.248 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 83 -18978.9992505 -0.0002008 0.002590 0.039685 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.612628Ha -20.4302176Ha 1.45E-02 77.2m 1 Ef -18978.606266Ha -20.4238560Ha 1.13E-02 77.3m 2 Ef -18978.613927Ha -20.4315165Ha 2.43E-03 77.3m 3 Ef -18978.613289Ha -20.4308786Ha 1.21E-03 77.4m 4 Ef -18978.613184Ha -20.4307743Ha 8.28E-04 77.4m 5 Ef -18978.613146Ha -20.4307360Ha 5.57E-04 77.5m 6 Ef -18978.613144Ha -20.4307335Ha 9.13E-05 77.5m 7 Ef -18978.613163Ha -20.4307534Ha 3.75E-05 77.6m 8 Ef -18978.613167Ha -20.4307572Ha 1.88E-05 77.6m 9 Ef -18978.613169Ha -20.4307587Ha 1.07E-05 77.6m 10 Ef -18978.613170Ha -20.4307600Ha 5.53E-06 77.7m 11 Ef -18978.613171Ha -20.4307610Ha 2.40E-06 77.7m 12 Ef -18978.613172Ha -20.4307615Ha 1.07E-06 77.8m 13 Ef -18978.613172Ha -20.4307617Ha 6.42E-07 77.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17041Ha -4.637eV Energy of Lowest Unoccupied Molecular Orbital: -0.11362Ha -3.092eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.841681 21.175997 17.699019 0.000549 -0.000603 -0.000228 df S 14.489917 22.836025 21.258364 0.000308 0.000343 -0.000421 df Au 15.840017 18.598349 8.858007 0.000560 0.000215 0.000811 df S 13.148792 18.768098 5.143377 -0.000245 -0.000523 0.000873 df Au 18.015993 24.241694 13.261295 -0.000180 -0.000304 0.000405 df Au 21.805055 26.744928 16.252562 0.003228 0.008346 0.000062 df Au 13.672457 25.387736 10.182839 -0.005786 0.006542 -0.000557 df Au 14.588767 15.519574 13.240525 0.000057 0.000458 0.001027 df Au 10.637379 17.540039 16.283777 -0.008239 -0.001144 0.000335 df Au 15.939142 11.230215 10.180832 -0.002004 -0.007860 0.000479 df Au 23.328855 22.530899 13.225424 0.000810 -0.000036 -0.000685 df Au 27.402979 20.335164 15.450589 -0.007439 -0.001221 0.000861 df Au 21.885824 26.944369 10.989479 -0.004028 -0.007631 0.000133 df Au 27.054604 20.144525 10.169965 0.007658 0.001500 -0.001197 df Au 13.487228 21.016393 13.289124 -0.000616 0.000427 -0.000192 df S 9.062579 15.533318 20.032505 0.000550 -0.000858 -0.000392 df S 29.137323 18.851107 6.348322 -0.000055 -0.000688 0.000152 df Au 24.025250 16.921370 13.279580 -0.000500 -0.000776 -0.000216 df Au 21.869479 19.473730 17.632305 -0.001689 -0.000548 -0.001944 df S 24.399854 20.513787 21.314485 0.000174 -0.000741 -0.000683 df Au 20.136507 21.737998 8.775477 0.000731 0.001256 -0.001471 df S 21.841348 23.999059 5.182873 -0.000100 -0.000539 0.000805 df Au 24.179203 12.484772 16.373410 0.004606 -0.006785 -0.000063 df S 21.272936 31.270802 9.541265 -0.000757 0.000454 -0.000509 df S 20.934286 28.969495 20.107638 -0.001244 -0.000342 0.000029 df Au 19.809387 13.138891 13.330465 0.000289 -0.001745 0.000312 df S 26.617937 12.127528 20.189895 -0.000505 0.000767 0.000915 df Au 24.333303 12.158848 11.102999 -0.004225 0.006819 0.000357 df S 28.435219 10.677851 9.660175 0.000931 -0.000288 0.000858 df S 31.479540 18.763869 16.908651 0.000545 -0.000158 -0.000197 df Au 15.690962 10.900950 15.439803 0.001761 0.008384 -0.000171 df S 12.387290 8.011401 16.794368 -0.001040 -0.000272 0.000147 df S 13.792371 10.190321 6.312826 -0.000711 0.001094 -0.000386 df S 13.850023 27.728378 6.304111 0.001131 0.000398 0.000047 df Au 17.859345 15.947736 17.645439 0.000555 0.000421 -0.001192 df S 17.551489 13.161044 21.273005 -0.000500 0.000469 -0.000847 df Au 20.702432 16.400824 8.918614 -0.000809 -0.000522 0.001344 df S 21.887357 13.994582 5.207615 -0.000511 0.000091 0.001334 df Au 13.489812 25.697007 15.446443 0.005753 -0.005434 0.000109 df Au 10.325134 17.665859 11.012896 0.007145 0.001027 -0.000660 df S 6.998159 14.876909 9.510882 -0.000056 0.000188 0.001038 df S 12.712912 29.944744 16.992834 0.000774 0.000027 -0.000316 df Au 10.664939 11.724083 18.471277 -0.000276 0.000039 -0.000078 df Au 10.363538 12.499542 7.878628 0.000459 -0.000694 -0.000519 df Au 16.800460 29.526066 18.637251 0.000326 0.000458 0.000283 df Au 17.559254 29.569513 7.847962 -0.000439 0.000264 -0.000106 df Au 29.096521 15.419935 18.564403 0.000434 -0.000265 0.000276 df Au 28.795539 14.746075 7.960498 0.000099 0.000415 -0.000293 df Au 20.888123 10.137139 7.198035 -0.000172 0.001226 -0.000273 df S 19.854901 6.140756 8.919264 -0.000107 0.000799 -0.000380 df Au 20.936158 6.549490 13.202552 0.000541 -0.001107 -0.000173 df Au 19.762837 9.885544 19.201827 0.000626 -0.000282 -0.000190 df S 22.071349 6.472311 17.488207 -0.000720 0.001562 0.000165 df Au 25.620472 25.002985 7.312285 -0.000507 -0.000729 -0.000791 df S 29.568212 26.082438 9.110186 -0.000132 0.001661 -0.000551 df Au 28.625923 26.756203 13.390589 0.000631 0.000253 0.000220 df Au 26.206416 24.089124 19.353420 -0.000953 -0.001054 -0.000299 df S 28.077030 27.789007 17.670199 0.000801 -0.000178 -0.000002 df Au 10.302166 21.576878 7.092069 0.001114 -0.000551 -0.000430 df S 7.342210 24.467567 8.784459 0.000979 -0.000520 -0.000207 df Au 7.094904 23.334220 13.063145 -0.001126 0.000303 -0.000426 df Au 10.592190 22.588066 19.097360 0.000766 -0.000400 -0.000504 df S 6.484170 22.347097 17.346390 0.000996 -0.000023 0.000858 df Au 18.892979 18.869730 13.258214 0.000232 -0.000776 0.000895 df C 5.443653 16.251410 6.727713 0.000369 -0.000549 0.000335 df C 12.925615 6.839948 6.652697 -0.000081 -0.000017 0.000075 df C 5.623158 15.401586 19.583849 0.000829 -0.000125 0.000181 df C 13.572139 6.194509 19.501670 0.000236 0.000092 -0.000265 df C 4.671767 24.998607 18.669016 -0.000525 -0.000210 0.000194 df C 4.238803 23.595340 7.492718 -0.000020 0.000520 -0.000120 df C 14.899406 20.807645 2.951264 -0.000166 -0.001211 0.000377 df C 14.369391 20.170854 23.473057 0.000188 0.001159 -0.001003 df C 10.515112 29.802362 19.675533 0.000190 0.000115 -0.000537 df C 22.501146 32.054843 19.788072 -0.000263 -0.000181 0.000161 df C 23.375876 31.889463 6.852219 -0.000131 -0.000010 0.000524 df C 11.379532 30.147431 6.634341 0.000285 -0.000399 -0.000161 df C 22.853342 21.500323 3.008178 -0.000388 0.000598 0.000890 df C 30.352131 29.202430 7.839375 0.000036 -0.001496 0.000138 df C 31.306700 28.012468 18.912997 -0.000384 0.000337 0.000247 df C 22.114178 21.891995 23.536611 -0.000008 -0.000607 -0.000044 df C 32.506402 20.566013 19.689361 -0.000108 -0.000171 -0.000093 df C 28.515847 9.242543 19.780807 0.000092 0.000942 0.000302 df C 27.990254 8.591422 6.922943 0.000064 0.000398 0.000011 df C 32.464120 19.746815 6.793500 -0.000536 -0.000363 -0.000154 df C 19.262797 14.516155 2.999349 0.000684 0.000658 0.000262 df C 22.152142 3.850690 7.681875 -0.000470 -0.000181 0.000021 df C 20.652088 3.567667 18.764944 0.000283 0.000115 0.000215 df C 19.904566 14.446713 23.473621 -0.001193 -0.000674 -0.000885 df H 4.523807 14.735779 5.649732 -0.000834 0.000244 -0.000481 df H 6.794428 17.271096 5.532803 0.000284 0.000182 -0.000207 df H 3.997717 17.559870 7.428586 0.000162 -0.000208 0.000144 df H 12.003020 6.503088 8.474147 -0.000393 0.000593 0.000435 df H 14.673070 5.732653 6.521088 0.000015 -0.000125 -0.000587 df H 11.648297 6.340755 5.094928 0.000196 -0.000707 -0.000295 df H 4.813497 14.213086 21.079404 -0.000656 0.000452 0.000196 df H 5.148452 14.634411 17.721752 0.000440 -0.000031 -0.000073 df H 4.900875 17.336785 19.751530 -0.000266 -0.000387 0.000266 df H 14.789864 4.701866 18.737538 0.000243 0.000022 -0.000186 df H 11.950240 5.339034 20.470833 -0.000080 -0.000215 -0.000537 df H 14.659335 7.386862 20.799204 0.000424 0.000677 -0.000098 df H 4.487491 24.656103 20.705502 0.000350 -0.000524 0.000171 df H 2.800145 25.013252 17.772941 -0.000795 0.000589 -0.000401 df H 5.625495 26.800612 18.336727 0.000166 -0.000274 -0.000026 df H 3.824869 21.601031 7.835323 0.000305 0.000268 -0.000091 df H 4.271431 23.971580 5.453860 0.000221 -0.000068 -0.000027 df H 2.806752 24.778218 8.417791 -0.000664 -0.000170 0.000641 df H 13.653101 21.193791 1.337973 -0.001125 -0.000455 0.000192 df H 16.571413 19.752123 2.324018 0.000818 -0.000548 -0.000202 df H 15.475144 22.583663 3.852072 -0.000300 0.000929 0.000506 df H 16.246927 20.028061 24.346259 0.000579 0.000424 0.000378 df H 13.875625 18.390654 22.532928 -0.000672 -0.000910 0.000127 df H 12.959389 20.611833 24.927903 -0.000088 0.000286 -0.000187 df H 11.023347 28.296656 21.002699 0.000235 -0.000060 0.000149 df H 8.632520 29.438835 18.889292 -0.000096 0.000086 -0.000107 df H 10.509370 31.643239 20.632689 -0.001188 0.000055 0.000198 df H 22.082884 32.917281 17.953060 -0.000135 -0.000113 -0.000444 df H 24.542751 31.735970 19.965140 0.000267 0.000561 0.000432 df H 21.837583 33.276144 21.328438 0.000321 0.000458 0.000396 df H 22.747180 33.631349 5.916992 0.000491 0.000307 0.000258 df H 23.389954 30.308200 5.518297 -0.000054 -0.000213 0.000202 df H 25.280139 32.172555 7.617813 0.000283 -0.000121 -0.000122 df H 9.545059 29.197578 6.446289 -0.000327 0.000252 -0.000138 df H 11.625712 31.538548 5.115745 -0.000418 0.000245 0.000052 df H 11.503852 31.073963 8.480616 0.000630 -0.000374 0.000237 df H 24.243932 22.305414 1.700972 -0.000064 -0.000007 0.000834 df H 21.171943 20.902039 1.956002 0.000257 0.000901 0.000230 df H 23.688897 19.899678 4.016284 0.000267 0.000770 -0.000238 df H 30.607015 28.997384 5.795040 -0.000330 -0.000263 0.001017 df H 32.116521 29.847294 8.712343 -0.001091 0.000680 -0.000395 df H 28.851585 30.563754 8.224329 0.001047 -0.001157 -0.000386 df H 32.214180 29.641634 18.005862 0.000104 -0.000308 -0.000125 df H 32.378517 26.297954 18.500262 -0.001029 0.000613 -0.000054 df H 31.202078 28.315321 20.960484 0.000561 0.000307 -0.000305 df H 20.937167 20.333710 24.241669 -0.000651 -0.001215 0.000340 df H 20.929930 23.330539 22.624292 -0.000676 0.001282 -0.000875 df H 23.202421 22.726978 25.095757 0.001890 -0.000149 0.000179 df H 33.151579 22.415903 19.019485 -0.000063 -0.000303 0.000080 df H 34.096181 19.561443 20.564705 0.000418 0.000545 -0.000471 df H 30.964327 20.808432 21.049676 -0.000286 -0.000438 0.000235 df H 29.332008 9.139023 17.878575 0.000206 -0.000445 -0.001171 df H 27.245786 7.632235 20.080136 0.000150 0.000190 0.000117 df H 30.021103 9.241575 21.211886 0.000663 -0.000614 0.000756 df H 27.502323 6.722660 7.671991 -0.000193 0.000629 0.000297 df H 29.782922 8.479700 5.886560 0.000099 -0.000124 0.000233 df H 26.473422 9.264512 5.684644 -0.000302 0.000099 -0.000139 df H 32.575683 21.814646 6.680592 0.000312 0.000058 -0.000429 df H 33.575652 18.890699 5.264264 0.000679 0.000527 -0.000420 df H 33.159117 19.100434 8.632949 -0.000574 -0.000652 0.000404 df H 19.459501 13.154114 1.445071 0.000642 -0.000538 -0.000303 df H 19.462446 16.446272 2.266639 0.000234 0.000681 -0.000529 df H 17.423318 14.286472 3.926667 -0.000782 -0.000187 0.000624 df H 21.869314 3.713727 5.632545 -0.000422 -0.000164 -0.000044 df H 21.769748 2.019731 8.575707 0.000799 0.000128 0.000174 df H 24.090670 4.426622 8.103663 -0.000356 -0.000595 0.000510 df H 21.037272 3.533791 20.805311 0.000989 -0.000052 0.001012 df H 21.561214 1.943222 17.847228 -0.000561 -0.000688 -0.000116 df H 18.615413 3.512638 18.412081 -0.000271 -0.000053 -0.000739 df H 21.708728 14.831490 22.531252 0.000775 -0.000198 -0.000162 df H 20.188252 13.078911 25.008716 0.000269 -0.000073 0.000464 df H 19.110567 16.201665 24.246397 -0.000470 0.000325 0.000370 df binding energy -20.8171699Ha -566.46426eV -13063.232kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.3547973Ha Electrostatic = -2.7320451Ha Exchange-correlation = 7.3501584Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3864082Ha ===================== Total DFT-D energy = -18978.9995800Ha Total Energy Binding E Time Iter Ef -18978.999580Ha -20.8171699Ha 78.1m 15 Df binding energy extrapolated to T=0K -20.8171699 Ha -566.46426 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 84 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.912234 11.205855 9.365918 2 S 7.667734 12.084304 11.249442 3 Au 8.382176 9.841823 4.687456 4 S 6.958041 9.931650 2.721758 5 Au 9.533653 12.828152 7.017575 6 Au 11.538738 14.152806 8.600486 7 Au 7.235153 13.434611 5.388526 8 Au 7.720043 8.212605 7.006584 9 Au 5.629059 9.281789 8.617003 10 Au 8.434631 5.942774 5.387464 11 Au 12.345098 11.922838 6.998593 12 Au 14.501032 10.760905 8.176100 13 Au 11.581479 14.258346 5.815382 14 Au 14.316680 10.660024 5.381714 15 Au 7.137134 11.121396 7.032301 16 S 4.795711 8.219878 10.600745 17 S 15.418807 9.975576 3.359388 18 Au 12.713615 8.954403 7.027251 19 Au 11.572830 10.305054 9.330614 20 S 12.911847 10.855429 11.279140 21 Au 10.655781 11.503253 4.643782 22 S 11.557944 12.699755 2.742658 23 Au 12.795083 6.606657 8.664435 24 S 11.257153 16.547796 5.049020 25 S 11.077947 15.329997 10.640504 26 Au 10.482676 6.952801 7.054178 27 S 14.085606 6.417611 10.684032 28 Au 12.876630 6.434186 5.875454 29 S 15.047270 5.650475 5.111945 30 S 16.658255 9.929412 8.947673 31 Au 8.303300 5.768534 8.170392 32 S 6.555072 4.239451 8.887197 33 S 7.298608 5.392486 3.340604 34 S 7.329117 14.673226 3.335992 35 Au 9.450758 8.439178 9.337564 36 S 9.287848 6.964525 11.257190 37 Au 10.955255 8.678942 4.719527 38 S 11.582290 7.405614 2.755751 39 Au 7.138501 13.598271 8.173906 40 Au 5.463825 9.348370 5.827774 41 S 3.703266 7.872521 5.032942 42 S 6.727383 15.846076 8.992220 43 Au 5.643643 6.204118 9.774579 44 Au 5.484148 6.614473 4.169191 45 Au 8.890421 15.624521 9.862408 46 Au 9.291957 15.647513 4.152962 47 Au 15.397216 8.159878 9.823859 48 Au 15.237943 7.803287 4.212514 49 Au 11.053518 5.364343 3.809036 50 S 10.506761 3.249548 4.719871 51 Au 11.078938 3.465841 6.986490 52 Au 10.458043 5.231205 10.161169 53 S 11.679655 3.425000 9.254360 54 Au 13.557770 13.231010 3.869494 55 S 15.646824 13.802232 4.820903 56 Au 15.148186 14.158773 7.085995 57 Au 13.867838 12.747416 10.241389 58 S 14.857724 14.705309 9.350667 59 Au 5.451671 11.417992 3.752961 60 S 3.885330 12.947679 4.648536 61 Au 3.754462 12.347938 6.912718 62 Au 5.605146 11.953090 10.105888 63 S 3.431275 11.825575 9.179314 64 Au 9.997734 9.985431 7.015945 65 C 2.880657 8.599876 3.560153 66 C 6.839941 3.619545 3.520456 67 C 2.975647 8.150168 10.363326 68 C 7.182067 3.277993 10.319839 69 C 2.472193 13.228693 9.879218 70 C 2.243078 12.486116 3.964976 71 C 7.884426 11.010932 1.561742 72 C 7.603954 10.673956 12.421407 73 C 5.564358 15.770731 10.411843 74 C 11.907093 16.962693 10.471397 75 C 12.369981 16.875177 3.626038 76 C 6.021789 15.953334 3.510742 77 C 12.093468 11.377481 1.591859 78 C 16.061656 15.453260 4.148419 79 C 16.566792 14.823560 10.008327 80 C 11.702319 11.584745 12.455038 81 C 17.201647 10.883065 10.419161 82 C 15.089937 4.890943 10.467552 83 C 14.811804 4.546385 3.663464 84 C 17.179272 10.449564 3.594965 85 C 10.193433 7.681619 1.587187 86 C 11.722409 2.037698 4.065073 87 C 10.928614 1.887928 9.929981 88 C 10.533043 7.644871 12.421705 89 H 2.393895 7.797839 2.989710 90 H 3.595457 9.139470 2.927833 91 H 2.115501 9.292283 3.931039 92 H 6.351725 3.441286 4.484325 93 H 7.764654 3.033589 3.450811 94 H 6.164013 3.355383 2.696120 95 H 2.547193 7.521241 11.154740 96 H 2.724444 7.744197 9.377948 97 H 2.593431 9.174232 10.452059 98 H 7.826459 2.488121 9.915478 99 H 6.323795 2.825295 10.832698 100 H 7.757386 3.908959 11.006465 101 H 2.374678 13.047448 10.956880 102 H 1.481773 13.236443 9.405035 103 H 2.976884 14.182273 9.703378 104 H 2.024033 11.430774 4.146275 105 H 2.260344 12.685214 2.886058 106 H 1.485269 13.112068 4.454503 107 H 7.224910 11.215271 0.708025 108 H 8.769214 10.452373 1.229817 109 H 8.189094 11.950760 2.038429 110 H 8.597504 10.598394 12.883485 111 H 7.342665 9.731915 11.923912 112 H 6.857813 10.907313 13.191278 113 H 5.833304 14.973945 11.114150 114 H 4.568133 15.578361 9.995783 115 H 5.561319 16.744881 10.918349 116 H 11.685759 17.419075 9.500350 117 H 12.987465 16.793952 10.565097 118 H 11.555951 17.608977 11.286524 119 H 12.037290 17.796943 3.131137 120 H 12.377431 16.038409 2.920157 121 H 13.377674 17.024983 4.031173 122 H 5.051028 15.450693 3.411229 123 H 6.152062 16.689481 2.707136 124 H 6.087576 16.443633 4.487749 125 H 12.829336 11.803517 0.900116 126 H 11.203710 11.060883 1.035072 127 H 12.535624 10.530456 2.125326 128 H 16.196535 15.344755 3.066603 129 H 16.995331 15.794508 4.610373 130 H 15.267601 16.173642 4.352128 131 H 17.047010 15.685677 9.528292 132 H 17.133973 13.916278 9.789917 133 H 16.511428 14.983823 11.091810 134 H 11.079472 10.760136 12.828139 135 H 11.075642 12.345990 11.972260 136 H 12.278192 12.026599 13.280102 137 H 17.543060 11.861985 10.064678 138 H 18.042922 10.351470 10.882373 139 H 16.385616 11.011348 11.139009 140 H 15.521830 4.836163 9.460934 141 H 14.417849 4.038805 10.625950 142 H 15.886483 4.890431 11.224847 143 H 14.553602 3.557478 4.059843 144 H 15.760443 4.487264 3.115034 145 H 14.009131 4.902569 3.008184 146 H 17.238309 11.543814 3.535217 147 H 17.767470 9.996527 2.785729 148 H 17.547049 10.107514 4.568360 149 H 10.297525 6.960857 0.764699 150 H 10.299083 8.702992 1.199454 151 H 9.220023 7.560076 2.077903 152 H 11.572742 1.965220 2.980614 153 H 11.520054 1.068796 4.538069 154 H 12.748234 2.342468 4.288274 155 H 11.132445 1.870002 11.009696 156 H 11.409703 1.028309 9.444346 157 H 9.850852 1.858808 9.743254 158 H 11.487764 7.848486 11.923025 159 H 10.683163 6.921061 13.234043 160 H 10.112877 8.573552 12.830641 ---------------------------------------------------------------------- Energy is -20.817169919 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.640 4.544 Dihedral: 7 39 9 40 -6.655 -5.496 Dihedral: 40 9 31 10 6.200 5.258 Dihedral: 10 31 23 28 -6.826 -5.341 Dihedral: 28 23 12 14 5.603 4.829 Dihedral: 14 12 6 13 -6.307 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 84 -18978.9995800 -0.0003295 0.002429 0.017455 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.613597Ha -20.4311866Ha 1.44E-02 78.2m 1 Ef -18978.606699Ha -20.4242891Ha 1.13E-02 78.2m 2 Ef -18978.614342Ha -20.4319315Ha 2.42E-03 78.3m 3 Ef -18978.613678Ha -20.4312683Ha 1.15E-03 78.3m 4 Ef -18978.613577Ha -20.4311672Ha 7.69E-04 78.3m 5 Ef -18978.613547Ha -20.4311372Ha 5.38E-04 78.4m 6 Ef -18978.613550Ha -20.4311396Ha 9.05E-05 78.4m 7 Ef -18978.613570Ha -20.4311598Ha 3.74E-05 78.5m 8 Ef -18978.613574Ha -20.4311638Ha 1.89E-05 78.5m 9 Ef -18978.613575Ha -20.4311654Ha 1.06E-05 78.6m 10 Ef -18978.613576Ha -20.4311663Ha 6.28E-06 78.6m 11 Ef -18978.613577Ha -20.4311672Ha 2.51E-06 78.7m 12 Ef -18978.613578Ha -20.4311676Ha 1.19E-06 78.7m 13 Ef -18978.613578Ha -20.4311678Ha 7.18E-07 78.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17045Ha -4.638eV Energy of Lowest Unoccupied Molecular Orbital: -0.11354Ha -3.090eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.836992 21.179355 17.696487 0.000262 -0.000373 -0.000276 df S 14.486837 22.829201 21.263343 0.000317 0.000797 -0.000659 df Au 15.841932 18.603793 8.856277 0.000799 0.000448 0.001005 df S 13.149972 18.779301 5.134084 -0.000600 -0.000321 0.000299 df Au 18.014459 24.245910 13.259098 -0.000324 -0.000274 0.000464 df Au 21.805970 26.741222 16.247255 0.003248 0.008080 -0.000188 df Au 13.666395 25.385527 10.187427 -0.005845 0.006359 -0.000401 df Au 14.585846 15.520234 13.241657 -0.000195 0.000733 0.001035 df Au 10.633853 17.540236 16.277902 -0.008153 -0.001116 0.000097 df Au 15.940546 11.229472 10.183212 -0.002020 -0.007899 0.000250 df Au 23.324443 22.526377 13.227285 0.000705 -0.000292 -0.000664 df Au 27.406334 20.339956 15.457123 -0.006869 -0.001131 0.001224 df Au 21.896257 26.946964 10.982325 -0.003731 -0.006875 -0.000405 df Au 27.052879 20.151547 10.175976 0.007422 0.001735 -0.000783 df Au 13.490514 21.013390 13.287077 -0.000444 0.000265 -0.000233 df S 9.061830 15.535573 20.030544 0.000919 -0.000698 -0.000205 df S 29.135617 18.855379 6.348576 -0.000398 -0.000464 -0.000598 df Au 24.028650 16.919206 13.279195 -0.000457 -0.000960 -0.000311 df Au 21.872004 19.474528 17.635416 -0.001459 -0.000500 -0.001933 df S 24.396111 20.521812 21.324231 0.000077 -0.000534 -0.000132 df Au 20.136985 21.740506 8.775319 0.000608 0.001223 -0.001499 df S 21.847939 23.992824 5.179586 -0.000081 -0.000352 0.000940 df Au 24.178905 12.479467 16.366175 0.004584 -0.006834 -0.000103 df S 21.274450 31.269348 9.540437 -0.001103 0.000154 0.000039 df S 20.936821 28.968985 20.105798 -0.001020 -0.000523 0.000487 df Au 19.808834 13.148267 13.331817 0.000073 -0.001599 0.000577 df S 26.613840 12.125818 20.184186 -0.001108 0.000959 0.001165 df Au 24.334658 12.157945 11.095001 -0.003555 0.006500 -0.000004 df S 28.432184 10.675674 9.659441 0.000752 -0.000044 0.001407 df S 31.481682 18.767972 16.906009 0.000323 -0.000206 -0.000915 df Au 15.699692 10.897136 15.445538 0.001859 0.008024 0.000155 df S 12.392313 8.011189 16.797776 -0.001076 -0.000231 -0.000031 df S 13.797928 10.187050 6.314403 -0.000176 0.000959 -0.000617 df S 13.848109 27.727332 6.305849 0.001118 0.000134 -0.000349 df Au 17.857568 15.948276 17.653586 0.000497 0.000260 -0.000970 df S 17.556778 13.159247 21.280958 -0.000786 0.000158 -0.001125 df Au 20.705733 16.402809 8.911663 -0.000815 -0.000406 0.001289 df S 21.881228 13.991169 5.196273 -0.000733 -0.000055 0.000671 df Au 13.483412 25.695003 15.453403 0.005505 -0.004952 0.000477 df Au 10.320879 17.667510 11.009021 0.006883 0.000994 -0.000721 df S 6.995873 14.875365 9.511839 -0.000037 -0.000129 0.001609 df S 12.710283 29.941607 16.994033 0.000926 -0.000192 -0.000656 df Au 10.666102 11.724274 18.472705 -0.000311 0.000006 -0.000088 df Au 10.364640 12.498919 7.880061 0.000246 -0.000610 -0.000409 df Au 16.800832 29.523513 18.632149 0.000118 0.000501 0.000066 df Au 17.559853 29.567265 7.850927 -0.000209 0.000358 0.000042 df Au 29.098452 15.420873 18.560172 0.000665 -0.000068 0.000199 df Au 28.794143 14.746898 7.962017 0.000146 0.000220 -0.000159 df Au 20.886500 10.136384 7.195519 -0.000059 0.001275 -0.000154 df S 19.854296 6.137466 8.914821 -0.000230 0.000542 -0.000981 df Au 20.939238 6.538835 13.201371 0.000654 -0.001354 -0.000175 df Au 19.766288 9.886509 19.205712 0.000300 0.000097 -0.000043 df S 22.074785 6.467259 17.490263 -0.000334 0.000992 0.000579 df Au 25.626544 25.001811 7.307549 -0.000436 -0.000594 -0.000764 df S 29.570974 26.084211 9.109791 -0.000119 0.001585 -0.000496 df Au 28.634667 26.764106 13.388572 0.000957 0.000377 -0.000176 df Au 26.203754 24.092941 19.355791 -0.000926 -0.001172 -0.000359 df S 28.078916 27.791845 17.671424 0.000492 0.000092 0.000291 df Au 10.307029 21.584256 7.091626 0.001312 -0.000665 -0.000390 df S 7.337611 24.470272 8.780927 0.000796 -0.000263 -0.000698 df Au 7.084718 23.340713 13.063351 -0.001379 0.000381 -0.000238 df Au 10.588626 22.580831 19.101247 0.000889 -0.000410 -0.000429 df S 6.478152 22.348748 17.346721 0.000402 0.000097 0.001079 df Au 18.893846 18.866797 13.258605 0.000230 -0.000971 0.000805 df C 5.443544 16.255394 6.725429 -0.000061 0.000201 -0.000374 df C 12.924455 6.836902 6.652760 -0.000408 -0.000724 -0.000016 df C 5.618749 15.401982 19.583505 -0.000467 -0.000208 0.000210 df C 13.573419 6.191154 19.506516 0.000282 -0.000222 0.000340 df C 4.674822 25.001957 18.666867 0.000086 -0.001051 -0.000266 df C 4.237158 23.591400 7.493517 0.000680 0.000734 0.000320 df C 14.908551 20.815418 2.946254 0.000024 -0.000627 -0.000038 df C 14.372349 20.159960 23.480091 0.000466 0.000219 -0.000242 df C 10.514265 29.801939 19.681243 -0.000163 0.000201 0.000156 df C 22.502037 32.057630 19.786693 0.000180 0.000811 0.000159 df C 23.377561 31.889435 6.847170 0.000239 0.000195 -0.000172 df C 11.377664 30.150130 6.633569 -0.000373 0.000408 -0.000140 df C 22.854115 21.490930 3.003237 -0.000073 0.000811 0.000008 df C 30.349637 29.204426 7.841951 -0.000058 -0.002311 0.000604 df C 31.309461 28.009299 18.911561 -0.001149 0.000481 -0.000214 df C 22.105672 21.895314 23.540880 -0.000068 -0.000359 0.000125 df C 32.507192 20.569191 19.692406 0.000216 0.000119 0.000697 df C 28.515835 9.237819 19.778592 0.000632 -0.000458 -0.000157 df C 27.987552 8.587781 6.919224 -0.000234 -0.000130 -0.000435 df C 32.466920 19.748869 6.794723 0.000974 0.000046 -0.000099 df C 19.254857 14.518812 2.995563 0.000588 0.000330 0.000135 df C 22.154337 3.852311 7.683817 -0.001325 0.000608 0.000490 df C 20.650216 3.568246 18.762884 0.000802 0.000858 -0.000063 df C 19.910916 14.452553 23.481300 -0.000664 -0.000134 -0.000323 df H 4.523801 14.739858 5.650493 -0.000633 0.000641 -0.000066 df H 6.795259 17.272383 5.531310 0.000050 -0.000033 -0.000080 df H 3.997613 17.560774 7.426102 0.000471 -0.000719 -0.000093 df H 12.004087 6.498821 8.473677 -0.000233 0.000574 0.000017 df H 14.669741 5.729384 6.517028 -0.000312 0.000228 -0.000526 df H 11.644539 6.345566 5.097430 0.000563 -0.000458 0.000234 df H 4.813442 14.210748 21.075648 -0.000307 0.000873 -0.000453 df H 5.146343 14.636705 17.721981 0.000609 0.000066 0.000476 df H 4.899368 17.335945 19.755510 0.000064 -0.000859 0.000290 df H 14.786376 4.695676 18.742620 0.000046 0.000196 -0.000077 df H 11.950823 5.340863 20.475090 0.000400 -0.000010 -0.000809 df H 14.662631 7.381700 20.801759 0.000160 0.000433 -0.000402 df H 4.485078 24.661550 20.703570 0.000190 -0.000473 0.000210 df H 2.802425 25.018083 17.771851 -0.000836 0.000515 -0.000342 df H 5.626445 26.807470 18.337476 0.000217 0.000329 0.000038 df H 3.818781 21.595958 7.833463 -0.000046 -0.000212 -0.000154 df H 4.264514 23.969587 5.454582 0.000082 0.000022 -0.000052 df H 2.804127 24.774389 8.417255 -0.000687 -0.000118 0.000521 df H 13.663815 21.204909 1.336196 -0.000600 -0.000789 0.000964 df H 16.573931 19.754172 2.316924 0.000311 -0.000189 -0.000060 df H 15.492599 22.586103 3.846826 -0.000388 0.000209 0.000127 df H 16.249446 20.020609 24.350196 0.000063 0.000430 0.000118 df H 13.879212 18.381154 22.540514 -0.000564 -0.000481 0.000413 df H 12.962532 20.602196 24.933007 0.000114 0.000278 -0.000520 df H 11.020421 28.293954 21.004414 0.000128 0.000294 -0.000149 df H 8.632531 29.443384 18.893474 0.000259 0.000182 -0.000065 df H 10.511735 31.639968 20.640630 -0.001265 -0.000440 0.000042 df H 22.085167 32.920035 17.953225 -0.000102 -0.000236 0.000103 df H 24.540668 31.736315 19.968761 -0.000429 0.000501 0.000493 df H 21.835463 33.275692 21.324902 0.000562 -0.000054 -0.000271 df H 22.746837 33.627025 5.908679 0.000752 -0.000135 0.000405 df H 23.394439 30.306389 5.516812 -0.000097 0.000063 0.000333 df H 25.279218 32.178627 7.614928 0.000016 -0.000078 -0.000150 df H 9.546200 29.199312 6.441761 0.000265 0.000425 -0.000029 df H 11.629128 31.538381 5.116080 -0.000411 -0.000262 0.000533 df H 11.497587 31.075524 8.478847 0.000495 -0.000584 -0.000261 df H 24.237562 22.297839 1.693131 -0.000494 -0.000177 0.001392 df H 21.169215 20.888296 1.960762 0.000469 0.000755 0.000480 df H 23.693822 19.889196 4.006839 0.000177 0.000541 -0.000396 df H 30.606838 29.005438 5.796678 -0.000285 -0.000074 0.000876 df H 32.114312 29.850963 8.713928 -0.000970 0.000691 -0.000453 df H 28.848868 30.568639 8.224005 0.000758 -0.000669 -0.000510 df H 32.219251 29.639100 18.005435 0.000262 -0.000007 -0.000194 df H 32.385696 26.293347 18.503138 -0.000362 -0.000015 0.000037 df H 31.208265 28.312863 20.960333 0.000669 0.000301 0.000032 df H 20.935738 20.334281 24.247134 -0.000314 -0.000818 0.000152 df H 20.915503 23.327395 22.629871 -0.000440 0.000842 -0.000491 df H 23.189253 22.734405 25.097977 0.001500 -0.000508 -0.000405 df H 33.156065 22.416043 19.021984 -0.000208 -0.000711 0.000209 df H 34.092127 19.564012 20.571678 0.000025 0.000921 -0.000635 df H 30.962789 20.815521 21.047437 0.000062 -0.000424 -0.000026 df H 29.337000 9.138507 17.881131 -0.000033 -0.000321 -0.000394 df H 27.247714 7.629304 20.077698 0.000687 0.000842 0.000149 df H 30.014555 9.242166 21.213304 0.000061 -0.000530 0.000281 df H 27.502493 6.719540 7.668297 -0.000038 0.000922 0.000147 df H 29.781085 8.477895 5.885461 -0.000074 -0.000140 0.000401 df H 26.471465 9.260175 5.680687 -0.000158 0.000015 -0.000067 df H 32.576008 21.814000 6.676652 0.000052 -0.000731 -0.000404 df H 33.571564 18.886434 5.268677 -0.000025 0.000808 0.000408 df H 33.161873 19.104672 8.632643 -0.000639 -0.000495 -0.000272 df H 19.445977 13.157902 1.443304 0.000613 0.000157 0.000415 df H 19.460898 16.446217 2.259913 0.000270 0.000346 -0.000495 df H 17.415439 14.296341 3.922167 -0.000471 -0.000142 0.000309 df H 21.880988 3.714106 5.633025 -0.000287 -0.000318 -0.000019 df H 21.771363 2.017088 8.570609 0.000853 -0.000152 0.000082 df H 24.095400 4.422907 8.108704 0.000185 -0.000674 0.000412 df H 21.025249 3.534062 20.804034 0.000776 -0.000123 0.000608 df H 21.560542 1.940745 17.853457 -0.000849 -0.000549 0.000077 df H 18.614099 3.503286 18.406406 -0.000315 -0.000500 -0.000551 df H 21.713418 14.838134 22.538935 0.000433 -0.000255 0.000088 df H 20.195365 13.088808 25.018223 0.000217 0.000257 0.000206 df H 19.113144 16.205434 24.249592 -0.000242 -0.000224 0.000180 df binding energy -20.8175499Ha -566.47460eV -13063.471kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2893675Ha Electrostatic = -2.7972675Ha Exchange-correlation = 7.3495449Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3863821Ha ===================== Total DFT-D energy = -18978.9999600Ha Total Energy Binding E Time Iter Ef -18978.999960Ha -20.8175499Ha 79.0m 15 Df binding energy extrapolated to T=0K -20.8175499 Ha -566.47460 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 85 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.909753 11.207632 9.364578 2 S 7.666104 12.080693 11.252077 3 Au 8.383189 9.844703 4.686540 4 S 6.958665 9.937578 2.716840 5 Au 9.532841 12.830383 7.016412 6 Au 11.539222 14.150845 8.597677 7 Au 7.231945 13.433442 5.390954 8 Au 7.718497 8.212954 7.007183 9 Au 5.627193 9.281893 8.613895 10 Au 8.435374 5.942381 5.388724 11 Au 12.342764 11.920445 6.999578 12 Au 14.502808 10.763441 8.179557 13 Au 11.587000 14.259719 5.811596 14 Au 14.315767 10.663740 5.384895 15 Au 7.138873 11.119807 7.031218 16 S 4.795314 8.221071 10.599708 17 S 15.417904 9.977837 3.359522 18 Au 12.715414 8.953258 7.027047 19 Au 11.574166 10.305476 9.332260 20 S 12.909866 10.859675 11.284297 21 Au 10.656034 11.504580 4.643699 22 S 11.561432 12.696456 2.740919 23 Au 12.794926 6.603850 8.660607 24 S 11.257954 16.547026 5.048582 25 S 11.079288 15.329727 10.639530 26 Au 10.482384 6.957763 7.054894 27 S 14.083437 6.416706 10.681011 28 Au 12.877346 6.433707 5.871222 29 S 15.045664 5.649323 5.111556 30 S 16.659389 9.931583 8.946275 31 Au 8.307919 5.766516 8.173427 32 S 6.557729 4.239339 8.889000 33 S 7.301549 5.390755 3.341438 34 S 7.328104 14.672672 3.336912 35 Au 9.449818 8.439464 9.341876 36 S 9.290647 6.963574 11.261398 37 Au 10.957002 8.679993 4.715849 38 S 11.579047 7.403808 2.749749 39 Au 7.135114 13.597210 8.177589 40 Au 5.461574 9.349244 5.825723 41 S 3.702057 7.871704 5.033448 42 S 6.725992 15.844416 8.992855 43 Au 5.644258 6.204219 9.775335 44 Au 5.484731 6.614143 4.169949 45 Au 8.890617 15.623170 9.859709 46 Au 9.292274 15.646323 4.154531 47 Au 15.398238 8.160374 9.821620 48 Au 15.237204 7.803722 4.213318 49 Au 11.052660 5.363944 3.807705 50 S 10.506441 3.247807 4.717520 51 Au 11.080568 3.460203 6.985865 52 Au 10.459869 5.231715 10.163225 53 S 11.681473 3.422326 9.255449 54 Au 13.560983 13.230389 3.866988 55 S 15.648286 13.803170 4.820694 56 Au 15.152813 14.162955 7.084927 57 Au 13.866429 12.749435 10.242643 58 S 14.858723 14.706811 9.351315 59 Au 5.454245 11.421896 3.752727 60 S 3.882896 12.949110 4.646666 61 Au 3.749071 12.351374 6.912827 62 Au 5.603259 11.949261 10.107945 63 S 3.428091 11.826448 9.179489 64 Au 9.998193 9.983879 7.016151 65 C 2.880599 8.601984 3.558944 66 C 6.839327 3.617933 3.520489 67 C 2.973314 8.150378 10.363144 68 C 7.182744 3.276218 10.322404 69 C 2.473809 13.230466 9.878080 70 C 2.242207 12.484031 3.965398 71 C 7.889265 11.015045 1.559091 72 C 7.605520 10.668191 12.425129 73 C 5.563910 15.770507 10.414865 74 C 11.907565 16.964167 10.470667 75 C 12.370873 16.875162 3.623366 76 C 6.020801 15.954762 3.510334 77 C 12.093877 11.372510 1.589244 78 C 16.060336 15.454317 4.149782 79 C 16.568253 14.821883 10.007567 80 C 11.697818 11.586501 12.457297 81 C 17.202065 10.884747 10.420772 82 C 15.089930 4.888443 10.466380 83 C 14.810375 4.544458 3.661496 84 C 17.180754 10.450651 3.595612 85 C 10.189232 7.683024 1.585184 86 C 11.723570 2.038555 4.066101 87 C 10.927624 1.888234 9.928891 88 C 10.536403 7.647962 12.425769 89 H 2.393893 7.799997 2.990112 90 H 3.595896 9.140152 2.927043 91 H 2.115446 9.292761 3.929724 92 H 6.352290 3.439028 4.484077 93 H 7.762893 3.031860 3.448662 94 H 6.162025 3.357929 2.697444 95 H 2.547164 7.520004 11.152753 96 H 2.723327 7.745411 9.378068 97 H 2.592634 9.173787 10.454165 98 H 7.824613 2.484845 9.918167 99 H 6.324103 2.826263 10.834951 100 H 7.759130 3.906227 11.007817 101 H 2.373401 13.050330 10.955857 102 H 1.482979 13.239000 9.404458 103 H 2.977386 14.185902 9.703774 104 H 2.020812 11.428089 4.145290 105 H 2.256684 12.684159 2.886441 106 H 1.483880 13.110042 4.454219 107 H 7.230580 11.221155 0.707084 108 H 8.770547 10.453458 1.226064 109 H 8.198331 11.952051 2.035653 110 H 8.598836 10.594450 12.885569 111 H 7.344563 9.726888 11.927926 112 H 6.859476 10.902213 13.193979 113 H 5.831756 14.972516 11.115057 114 H 4.568138 15.580768 9.997996 115 H 5.562571 16.743150 10.922551 116 H 11.686967 17.420533 9.500437 117 H 12.986362 16.794134 10.567013 118 H 11.554829 17.608738 11.284652 119 H 12.037108 17.794655 3.126738 120 H 12.379804 16.037450 2.919371 121 H 13.377186 17.028196 4.029647 122 H 5.051631 15.451611 3.408833 123 H 6.153870 16.689393 2.707313 124 H 6.084261 16.444459 4.486812 125 H 12.825966 11.799508 0.895966 126 H 11.202266 11.053610 1.037591 127 H 12.538231 10.524909 2.120328 128 H 16.196441 15.349017 3.067470 129 H 16.994162 15.796449 4.611212 130 H 15.266163 16.176227 4.351956 131 H 17.049693 15.684336 9.528066 132 H 17.137772 13.913840 9.791439 133 H 16.514703 14.982522 11.091730 134 H 11.078716 10.760438 12.831031 135 H 11.068008 12.344326 11.975212 136 H 12.271224 12.030529 13.281277 137 H 17.545434 11.862059 10.066001 138 H 18.040777 10.352829 10.886063 139 H 16.384802 11.015099 11.137824 140 H 15.524472 4.835889 9.462287 141 H 14.418869 4.037254 10.624660 142 H 15.883018 4.890744 11.225597 143 H 14.553693 3.555827 4.057888 144 H 15.759471 4.486309 3.114452 145 H 14.008096 4.900273 3.006090 146 H 17.238481 11.543471 3.533132 147 H 17.765306 9.994270 2.788064 148 H 17.548507 10.109757 4.568198 149 H 10.290368 6.962862 0.763764 150 H 10.298264 8.702963 1.195895 151 H 9.215853 7.565298 2.075521 152 H 11.578920 1.965420 2.980869 153 H 11.520909 1.067397 4.535371 154 H 12.750737 2.340502 4.290941 155 H 11.126083 1.870145 11.009021 156 H 11.409347 1.026998 9.447642 157 H 9.850157 1.853859 9.740251 158 H 11.490246 7.852002 11.927091 159 H 10.686927 6.926299 13.239074 160 H 10.114240 8.575546 12.832332 ---------------------------------------------------------------------- Energy is -20.817549937 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.694 4.544 Dihedral: 7 39 9 40 -6.671 -5.496 Dihedral: 40 9 31 10 6.148 5.258 Dihedral: 10 31 23 28 -6.827 -5.341 Dihedral: 28 23 12 14 5.661 4.829 Dihedral: 14 12 6 13 -6.454 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 85 -18978.9999600 -0.0003800 0.002311 0.026405 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.613827Ha -20.4314169Ha 1.45E-02 79.1m 1 Ef -18978.607122Ha -20.4247122Ha 1.13E-02 79.1m 2 Ef -18978.614782Ha -20.4323721Ha 2.43E-03 79.2m 3 Ef -18978.614124Ha -20.4317136Ha 1.18E-03 79.2m 4 Ef -18978.614020Ha -20.4316104Ha 8.04E-04 79.3m 5 Ef -18978.613985Ha -20.4315752Ha 5.52E-04 79.3m 6 Ef -18978.613984Ha -20.4315737Ha 9.06E-05 79.4m 7 Ef -18978.614004Ha -20.4315939Ha 3.75E-05 79.4m 8 Ef -18978.614008Ha -20.4315982Ha 1.90E-05 79.5m 9 Ef -18978.614010Ha -20.4315998Ha 1.07E-05 79.5m 10 Ef -18978.614011Ha -20.4316007Ha 6.26E-06 79.6m 11 Ef -18978.614012Ha -20.4316016Ha 2.51E-06 79.6m 12 Ef -18978.614012Ha -20.4316020Ha 1.18E-06 79.7m 13 Ef -18978.614012Ha -20.4316022Ha 7.14E-07 79.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17048Ha -4.639eV Energy of Lowest Unoccupied Molecular Orbital: -0.11349Ha -3.088eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.833893 21.181920 17.693830 -0.000069 -0.000061 -0.000258 df S 14.483421 22.818857 21.266680 0.000372 0.000972 -0.000811 df Au 15.841334 18.605551 8.856254 0.000937 0.000609 0.001132 df S 13.153476 18.791757 5.127190 -0.000587 -0.000270 -0.000177 df Au 18.013626 24.249233 13.256677 -0.000347 -0.000303 0.000434 df Au 21.806387 26.736972 16.242428 0.003237 0.007791 -0.000414 df Au 13.662981 25.383140 10.191758 -0.005830 0.006165 -0.000243 df Au 14.581760 15.519599 13.241919 -0.000491 0.000943 0.000965 df Au 10.632301 17.541427 16.273529 -0.007998 -0.001039 -0.000191 df Au 15.942348 11.229021 10.184859 -0.002082 -0.007934 -0.000092 df Au 23.319870 22.523752 13.228522 0.000505 -0.000424 -0.000715 df Au 27.411116 20.343063 15.459602 -0.006266 -0.001252 0.001401 df Au 21.904403 26.950215 10.975973 -0.003503 -0.006227 -0.000826 df Au 27.047565 20.157395 10.180303 0.007077 0.001905 -0.000273 df Au 13.492800 21.012120 13.286907 -0.000296 0.000171 -0.000233 df S 9.060281 15.536746 20.028652 0.000925 -0.000425 0.000035 df S 29.133819 18.856912 6.349409 -0.000447 -0.000148 -0.001237 df Au 24.033447 16.917627 13.278672 -0.000251 -0.000929 -0.000386 df Au 21.877145 19.474102 17.637932 -0.000931 -0.000368 -0.001653 df S 24.390151 20.530559 21.330498 -0.000278 -0.000434 0.000200 df Au 20.135691 21.738785 8.778034 0.000356 0.000960 -0.001187 df S 21.854942 23.986349 5.177689 -0.000111 0.000024 0.000876 df Au 24.178204 12.474670 16.361321 0.004577 -0.006871 0.000000 df S 21.279506 31.268429 9.537055 -0.001120 -0.000049 0.000485 df S 20.939835 28.969754 20.102254 -0.000509 -0.000397 0.000796 df Au 19.808395 13.155186 13.333665 -0.000051 -0.001455 0.000763 df S 26.613338 12.123915 20.177534 -0.001275 0.000820 0.001145 df Au 24.336021 12.155834 11.088101 -0.002866 0.006165 -0.000380 df S 28.427399 10.671186 9.655806 0.000453 0.000147 0.001545 df S 31.482670 18.774221 16.906679 0.000070 -0.000113 -0.001291 df Au 15.703861 10.893569 15.451492 0.001691 0.007590 0.000551 df S 12.398880 8.008474 16.802728 -0.000880 -0.000188 -0.000212 df S 13.801679 10.185152 6.317933 0.000332 0.000468 -0.000689 df S 13.845921 27.726041 6.307969 0.000773 -0.000049 -0.000668 df Au 17.855046 15.946989 17.660447 0.000365 -0.000039 -0.000649 df S 17.564511 13.158172 21.289061 -0.000847 -0.000126 -0.001283 df Au 20.708983 16.403353 8.906561 -0.000815 -0.000260 0.001224 df S 21.873185 13.989014 5.186048 -0.000760 0.000077 0.000090 df Au 13.477826 25.695473 15.459231 0.005260 -0.004579 0.000753 df Au 10.316355 17.670059 11.006951 0.006676 0.000909 -0.000709 df S 6.992736 14.877395 9.509677 -0.000014 -0.000346 0.001678 df S 12.704166 29.940108 16.999168 0.000768 -0.000265 -0.000747 df Au 10.667996 11.722058 18.475055 -0.000289 -0.000168 -0.000130 df Au 10.364049 12.501840 7.882901 -0.000161 -0.000353 -0.000169 df Au 16.799191 29.521146 18.629023 -0.000116 0.000533 -0.000121 df Au 17.562357 29.565252 7.851715 0.000026 0.000468 0.000137 df Au 29.098982 15.424050 18.557449 0.000768 0.000100 0.000147 df Au 28.791848 14.744854 7.963866 0.000169 -0.000134 0.000053 df Au 20.883777 10.133885 7.194326 -0.000028 0.001041 0.000063 df S 19.856589 6.132626 8.911952 -0.000244 0.000296 -0.001189 df Au 20.940820 6.531703 13.200471 0.000685 -0.001420 -0.000209 df Au 19.768777 9.887594 19.207779 -0.000134 0.000528 0.000103 df S 22.075837 6.459797 17.491173 0.000003 0.000171 0.000706 df Au 25.633299 25.000608 7.307222 -0.000165 -0.000351 -0.000561 df S 29.574509 26.085782 9.110551 -0.000296 0.000793 -0.000169 df Au 28.641456 26.770285 13.387381 0.001169 0.000477 -0.000492 df Au 26.201267 24.098508 19.356271 -0.000767 -0.001008 -0.000476 df S 28.082116 27.793595 17.672781 -0.000088 0.000141 0.000448 df Au 10.309783 21.593164 7.092929 0.001245 -0.000594 -0.000228 df S 7.329971 24.472119 8.778004 0.000577 -0.000090 -0.000954 df Au 7.077165 23.346387 13.063217 -0.001468 0.000378 0.000015 df Au 10.584456 22.574133 19.102107 0.000926 -0.000350 -0.000420 df S 6.471383 22.352757 17.344830 -0.000130 0.000156 0.000925 df Au 18.894147 18.864547 13.257666 0.000196 -0.000956 0.000437 df C 5.444471 16.260779 6.720991 -0.000295 0.000635 -0.000775 df C 12.920983 6.837633 6.652276 -0.000536 -0.000742 -0.000010 df C 5.615446 15.399424 19.583103 -0.001061 -0.000269 0.000139 df C 13.577975 6.188381 19.513111 0.000284 -0.000284 0.000531 df C 4.681424 25.010936 18.666451 0.000512 -0.001500 -0.000528 df C 4.234154 23.581249 7.492540 0.001202 0.000762 0.000521 df C 14.920947 20.826745 2.946826 0.000044 -0.000178 -0.000160 df C 14.373278 20.145007 23.482875 0.000593 -0.000737 0.000433 df C 10.511970 29.798264 19.690026 -0.000301 0.000180 0.000499 df C 22.500317 32.060782 19.785576 0.000315 0.001189 0.000073 df C 23.381126 31.886648 6.839386 0.000435 0.000193 -0.000528 df C 11.378531 30.153409 6.631903 -0.000527 0.000792 -0.000097 df C 22.858696 21.479357 3.002122 0.000083 0.001172 -0.000213 df C 30.341876 29.212623 7.842347 -0.000183 -0.002412 0.000652 df C 31.315982 27.999990 18.911139 -0.001500 0.000474 -0.000417 df C 22.093576 21.899849 23.539387 -0.000024 -0.000069 0.000029 df C 32.505361 20.574351 19.696730 0.000260 0.000183 0.000953 df C 28.519713 9.236649 19.777584 0.000900 -0.001212 -0.000376 df C 27.983230 8.584581 6.913372 -0.000376 -0.000286 -0.000564 df C 32.468083 19.746794 6.794882 0.001703 0.000210 0.000016 df C 19.240834 14.523440 2.996084 0.000380 0.000110 0.000252 df C 22.163622 3.854797 7.685938 -0.001943 0.001169 0.000928 df C 20.642265 3.568239 18.761043 0.001127 0.001459 -0.000459 df C 19.921418 14.459858 23.485469 0.000050 0.000417 0.000185 df H 4.523779 14.744288 5.650237 -0.000448 0.000802 0.000247 df H 6.799125 17.272288 5.526817 -0.000049 -0.000196 0.000031 df H 4.000358 17.567498 7.420362 0.000600 -0.000895 -0.000153 df H 12.006877 6.496571 8.475237 -0.000143 0.000557 -0.000176 df H 14.663857 5.727631 6.507979 -0.000276 0.000353 -0.000443 df H 11.633053 6.355677 5.101112 0.000534 -0.000331 0.000333 df H 4.815689 14.199632 21.070644 -0.000149 0.000843 -0.000568 df H 5.144619 14.639851 17.719251 0.000677 -0.000013 0.000590 df H 4.897235 17.332911 19.764295 0.000265 -0.000754 0.000346 df H 14.783841 4.687707 18.748309 0.000035 0.000228 -0.000132 df H 11.955447 5.345451 20.487400 0.000518 0.000014 -0.000782 df H 14.673609 7.377603 20.803469 0.000046 0.000354 -0.000482 df H 4.484087 24.669051 20.702490 0.000018 -0.000438 0.000259 df H 2.809695 25.033118 17.770128 -0.000795 0.000370 -0.000283 df H 5.637567 26.816376 18.342531 0.000329 0.000783 0.000106 df H 3.819239 21.582997 7.828276 -0.000247 -0.000718 -0.000156 df H 4.256278 23.965673 5.454254 -0.000028 0.000184 -0.000122 df H 2.798508 24.760313 8.417952 -0.000685 0.000041 0.000478 df H 13.676889 21.227448 1.340211 -0.000413 -0.001019 0.001218 df H 16.577075 19.755856 2.311334 0.000105 -0.000101 0.000015 df H 15.519005 22.588469 3.853025 -0.000341 -0.000205 0.000021 df H 16.250872 20.005769 24.347792 -0.000393 0.000433 -0.000151 df H 13.879756 18.370113 22.540514 -0.000340 0.000102 0.000624 df H 12.965503 20.589016 24.935676 0.000312 0.000352 -0.000803 df H 11.015219 28.284140 21.006503 0.000115 0.000417 -0.000277 df H 8.630080 29.447624 18.899734 0.000369 0.000167 -0.000204 df H 10.516121 31.632801 20.655294 -0.001213 -0.000554 0.000001 df H 22.088507 32.921731 17.951100 -0.000156 -0.000284 0.000368 df H 24.537337 31.738834 19.977229 -0.000647 0.000323 0.000563 df H 21.825183 33.277600 21.320018 0.000549 -0.000222 -0.000496 df H 22.746115 33.618479 5.893706 0.000823 -0.000206 0.000365 df H 23.403153 30.298867 5.514835 -0.000151 0.000123 0.000286 df H 25.279919 32.185215 7.610471 -0.000044 -0.000061 0.000006 df H 9.548392 29.202502 6.430738 0.000397 0.000286 0.000035 df H 11.639578 31.542404 5.117066 -0.000302 -0.000347 0.000545 df H 11.491051 31.075119 8.479106 0.000430 -0.000621 -0.000332 df H 24.231024 22.292517 1.682504 -0.000224 0.000201 0.001213 df H 21.167784 20.865025 1.972223 -0.000140 0.000397 0.000215 df H 23.710764 19.880481 4.005492 0.000397 -0.000275 -0.000036 df H 30.604367 29.014287 5.796081 -0.000178 -0.000076 0.000364 df H 32.105719 29.863165 8.717376 -0.000333 0.000714 -0.000210 df H 28.833196 30.573016 8.220735 0.000029 0.000004 -0.000489 df H 32.230844 29.627663 18.002725 0.000439 0.000452 -0.000366 df H 32.390258 26.278407 18.508147 0.000241 -0.000727 0.000028 df H 31.215709 28.308044 20.960627 0.000649 0.000361 0.000439 df H 20.934473 20.334667 24.252059 -0.000095 -0.000620 0.000049 df H 20.893562 23.319430 22.624939 -0.000250 0.000404 -0.000228 df H 23.170002 22.751133 25.093018 0.001237 -0.000740 -0.000689 df H 33.161287 22.418382 19.025648 -0.000270 -0.000690 0.000165 df H 34.083537 19.565639 20.583764 0.000004 0.000971 -0.000566 df H 30.956772 20.827095 21.045235 0.000167 -0.000420 -0.000105 df H 29.350683 9.145097 17.885925 -0.000185 -0.000127 0.000125 df H 27.252326 7.627787 20.070580 0.000834 0.001131 0.000188 df H 30.010340 9.245704 21.219004 -0.000235 -0.000371 -0.000028 df H 27.496580 6.716175 7.660759 -0.000003 0.000887 0.000148 df H 29.778161 8.474342 5.882170 -0.000087 -0.000145 0.000441 df H 26.469485 9.260142 5.674073 -0.000104 0.000052 -0.000018 df H 32.577038 21.810625 6.667316 -0.000182 -0.000928 -0.000355 df H 33.567888 18.872793 5.273504 -0.000319 0.000747 0.000683 df H 33.162485 19.109098 8.634306 -0.000612 -0.000430 -0.000578 df H 19.419914 13.158229 1.447413 0.000669 0.000383 0.000666 df H 19.458161 16.447383 2.254022 0.000395 0.000378 -0.000491 df H 17.402634 14.315698 3.927661 -0.000384 -0.000116 0.000159 df H 21.904803 3.721754 5.631223 -0.000233 -0.000427 -0.000514 df H 21.772757 2.014502 8.562589 0.000585 -0.000603 0.000215 df H 24.105000 4.423240 8.122978 0.000950 -0.000413 0.000415 df H 20.999859 3.538682 20.805625 0.000593 -0.000125 0.000694 df H 21.561403 1.938581 17.863974 -0.000715 -0.000526 0.000047 df H 18.607625 3.497120 18.393022 -0.000573 -0.000645 -0.000383 df H 21.720816 14.842332 22.539893 -0.000113 -0.000304 0.000272 df H 20.203586 13.100555 25.025203 0.000034 0.000455 -0.000076 df H 19.122262 16.213343 24.246204 -0.000058 -0.000682 -0.000026 df binding energy -20.8180528Ha -566.48828eV -13063.786kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2502031Ha Electrostatic = -2.8338077Ha Exchange-correlation = 7.3464863Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3864506Ha ===================== Total DFT-D energy = -18979.0004628Ha Total Energy Binding E Time Iter Ef -18979.000463Ha -20.8180528Ha 79.9m 15 Df binding energy extrapolated to T=0K -20.8180528 Ha -566.48828 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 86 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.908112 11.208989 9.363172 2 S 7.664296 12.075219 11.253843 3 Au 8.382873 9.845634 4.686528 4 S 6.960520 9.944170 2.713192 5 Au 9.532401 12.832142 7.015132 6 Au 11.539443 14.148596 8.595123 7 Au 7.230138 13.432179 5.393246 8 Au 7.716335 8.212618 7.007322 9 Au 5.626372 9.282524 8.611581 10 Au 8.436327 5.942142 5.389595 11 Au 12.340344 11.919056 7.000233 12 Au 14.505338 10.765085 8.180869 13 Au 11.591311 14.261440 5.808235 14 Au 14.312955 10.666834 5.387184 15 Au 7.140082 11.119135 7.031128 16 S 4.794494 8.221692 10.598706 17 S 15.416953 9.978648 3.359963 18 Au 12.717953 8.952423 7.026771 19 Au 11.576886 10.305251 9.333591 20 S 12.906712 10.864304 11.287613 21 Au 10.655349 11.503670 4.645136 22 S 11.565137 12.693029 2.739915 23 Au 12.794555 6.601311 8.658038 24 S 11.260630 16.546540 5.046792 25 S 11.080884 15.330134 10.637655 26 Au 10.482151 6.961425 7.055872 27 S 14.083172 6.415699 10.677491 28 Au 12.878068 6.432590 5.867570 29 S 15.043132 5.646948 5.109632 30 S 16.659912 9.934890 8.946629 31 Au 8.310125 5.764629 8.176578 32 S 6.561205 4.237902 8.891621 33 S 7.303534 5.389750 3.343306 34 S 7.326946 14.671989 3.338033 35 Au 9.448483 8.438783 9.345506 36 S 9.294739 6.963005 11.265686 37 Au 10.958722 8.680281 4.713149 38 S 11.574791 7.402667 2.744339 39 Au 7.132158 13.597459 8.180673 40 Au 5.459180 9.350592 5.824628 41 S 3.700397 7.872778 5.032304 42 S 6.722755 15.843623 8.995572 43 Au 5.645260 6.203046 9.776578 44 Au 5.484419 6.615689 4.171452 45 Au 8.889749 15.621918 9.858054 46 Au 9.293599 15.645257 4.154949 47 Au 15.398518 8.162056 9.820179 48 Au 15.235990 7.802641 4.214297 49 Au 11.051219 5.362621 3.807073 50 S 10.507654 3.245246 4.716002 51 Au 11.081405 3.456428 6.985389 52 Au 10.461186 5.232290 10.164319 53 S 11.682030 3.418377 9.255930 54 Au 13.564558 13.229752 3.866815 55 S 15.650156 13.804001 4.821096 56 Au 15.156406 14.166225 7.084297 57 Au 13.865113 12.752381 10.242897 58 S 14.860416 14.707737 9.352033 59 Au 5.455702 11.426610 3.753417 60 S 3.878854 12.950088 4.645120 61 Au 3.745075 12.354376 6.912757 62 Au 5.601053 11.945717 10.108400 63 S 3.424508 11.828570 9.178489 64 Au 9.998352 9.982688 7.015655 65 C 2.881090 8.604834 3.556595 66 C 6.837490 3.618319 3.520233 67 C 2.971566 8.149024 10.362932 68 C 7.185155 3.274750 10.325894 69 C 2.477303 13.235217 9.877860 70 C 2.240618 12.478660 3.964881 71 C 7.895825 11.021039 1.559393 72 C 7.606011 10.660279 12.426602 73 C 5.562695 15.768562 10.419513 74 C 11.906655 16.965835 10.470076 75 C 12.372759 16.873688 3.619247 76 C 6.021259 15.956497 3.509452 77 C 12.096301 11.366386 1.588654 78 C 16.056229 15.458655 4.149991 79 C 16.571704 14.816956 10.007344 80 C 11.691417 11.588901 12.456507 81 C 17.201096 10.887478 10.423061 82 C 15.091982 4.887824 10.465847 83 C 14.808088 4.542765 3.658399 84 C 17.181370 10.449553 3.595697 85 C 10.181811 7.685473 1.585459 86 C 11.728484 2.039870 4.067223 87 C 10.923416 1.888231 9.927916 88 C 10.541961 7.651828 12.427975 89 H 2.393881 7.802341 2.989976 90 H 3.597942 9.140101 2.924665 91 H 2.116898 9.296320 3.926686 92 H 6.353766 3.437837 4.484902 93 H 7.759779 3.030932 3.443874 94 H 6.155946 3.363279 2.699392 95 H 2.548353 7.514122 11.150104 96 H 2.722415 7.747075 9.376624 97 H 2.591505 9.172181 10.458814 98 H 7.823272 2.480628 9.921178 99 H 6.326550 2.828691 10.841465 100 H 7.764940 3.904059 11.008722 101 H 2.372877 13.054300 10.955286 102 H 1.486827 13.246956 9.403547 103 H 2.983272 14.190615 9.706450 104 H 2.021054 11.421230 4.142545 105 H 2.252325 12.682088 2.886267 106 H 1.480907 13.102593 4.454588 107 H 7.237498 11.233082 0.709209 108 H 8.772210 10.454349 1.223105 109 H 8.212304 11.953303 2.038933 110 H 8.599591 10.586597 12.884296 111 H 7.344850 9.721045 11.927926 112 H 6.861049 10.895238 13.195392 113 H 5.829003 14.967322 11.116163 114 H 4.566842 15.583011 10.001308 115 H 5.564892 16.739357 10.930311 116 H 11.688735 17.421430 9.499313 117 H 12.984600 16.795468 10.571494 118 H 11.549389 17.609747 11.282067 119 H 12.036726 17.790133 3.118815 120 H 12.384415 16.033470 2.918325 121 H 13.377557 17.031682 4.027288 122 H 5.052792 15.453299 3.403000 123 H 6.159399 16.691521 2.707835 124 H 6.080802 16.444245 4.486950 125 H 12.822506 11.796692 0.890343 126 H 11.201509 11.041296 1.043655 127 H 12.547196 10.520297 2.119615 128 H 16.195134 15.353700 3.067154 129 H 16.989615 15.802906 4.613037 130 H 15.257870 16.178543 4.350226 131 H 17.055828 15.678284 9.526632 132 H 17.140187 13.905934 9.794089 133 H 16.518642 14.979972 11.091886 134 H 11.078046 10.760642 12.833637 135 H 11.056397 12.340111 11.972602 136 H 12.261037 12.039381 13.278653 137 H 17.548197 11.863297 10.067939 138 H 18.036231 10.353690 10.892459 139 H 16.381618 11.021224 11.136659 140 H 15.531713 4.839377 9.464824 141 H 14.421310 4.036451 10.620893 142 H 15.880788 4.892616 11.228614 143 H 14.550563 3.554047 4.053899 144 H 15.757924 4.484428 3.112710 145 H 14.007048 4.900256 3.002590 146 H 17.239026 11.541686 3.528192 147 H 17.763361 9.987052 2.790618 148 H 17.548832 10.112099 4.569078 149 H 10.276576 6.963035 0.765938 150 H 10.296815 8.703580 1.192777 151 H 9.209077 7.575541 2.078428 152 H 11.591522 1.969467 2.979915 153 H 11.521647 1.066029 4.531127 154 H 12.755817 2.340678 4.298495 155 H 11.112647 1.872590 11.009862 156 H 11.409803 1.025853 9.453208 157 H 9.846731 1.850596 9.733168 158 H 11.494161 7.854224 11.927598 159 H 10.691278 6.932515 13.242767 160 H 10.119065 8.579732 12.830538 ---------------------------------------------------------------------- Energy is -20.818052751 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.796 4.544 Dihedral: 7 39 9 40 -6.738 -5.496 Dihedral: 40 9 31 10 6.161 5.258 Dihedral: 10 31 23 28 -6.836 -5.341 Dihedral: 28 23 12 14 5.782 4.829 Dihedral: 14 12 6 13 -6.634 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 86 -18979.0004628 -0.0005028 0.002412 0.027429 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614209Ha -20.4317985Ha 1.44E-02 80.0m 1 Ef -18978.607629Ha -20.4252185Ha 1.13E-02 80.1m 2 Ef -18978.615300Ha -20.4328902Ha 2.44E-03 80.1m 3 Ef -18978.614624Ha -20.4322136Ha 1.18E-03 80.2m 4 Ef -18978.614517Ha -20.4321071Ha 7.92E-04 80.2m 5 Ef -18978.614481Ha -20.4320705Ha 5.27E-04 80.3m 6 Ef -18978.614481Ha -20.4320713Ha 9.06E-05 80.3m 7 Ef -18978.614501Ha -20.4320914Ha 3.80E-05 80.4m 8 Ef -18978.614507Ha -20.4320965Ha 1.95E-05 80.4m 9 Ef -18978.614508Ha -20.4320982Ha 1.09E-05 80.5m 10 Ef -18978.614509Ha -20.4320990Ha 6.00E-06 80.5m 11 Ef -18978.614509Ha -20.4320995Ha 2.48E-06 80.6m 12 Ef -18978.614510Ha -20.4320996Ha 1.29E-06 80.6m 13 Ef -18978.614510Ha -20.4320998Ha 7.99E-07 80.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17049Ha -4.639eV Energy of Lowest Unoccupied Molecular Orbital: -0.11336Ha -3.085eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.830622 21.186624 17.690755 -0.000519 0.000315 -0.000254 df S 14.477877 22.805911 21.272140 0.000405 0.000779 -0.000768 df Au 15.838358 18.606287 8.852861 0.000915 0.000850 0.001109 df S 13.156396 18.808185 5.118132 -0.000363 -0.000102 -0.000696 df Au 18.012869 24.256684 13.252629 -0.000276 -0.000187 0.000266 df Au 21.807201 26.730781 16.237489 0.003182 0.007450 -0.000609 df Au 13.659884 25.379195 10.197472 -0.005741 0.005940 -0.000076 df Au 14.577486 15.515955 13.240153 -0.000937 0.001020 0.000827 df Au 10.632475 17.543709 16.267622 -0.007787 -0.000932 -0.000599 df Au 15.945883 11.229094 10.185620 -0.002226 -0.007939 -0.000602 df Au 23.312186 22.519816 13.232084 0.000145 -0.000492 -0.000804 df Au 27.415951 20.344432 15.460947 -0.005693 -0.001565 0.001357 df Au 21.916350 26.951875 10.970095 -0.003276 -0.005694 -0.001128 df Au 27.041250 20.166288 10.186461 0.006706 0.002053 0.000312 df Au 13.498384 21.008729 13.286439 -0.000090 0.000123 -0.000175 df S 9.056947 15.540182 20.024533 0.000547 -0.000086 0.000244 df S 29.132586 18.859989 6.354470 -0.000151 0.000170 -0.001743 df Au 24.040571 16.917323 13.279314 0.000225 -0.000778 -0.000421 df Au 21.886579 19.473744 17.645524 0.000029 -0.000141 -0.001033 df S 24.385402 20.543760 21.339057 -0.000793 -0.000188 0.000385 df Au 20.131630 21.734414 8.785101 -0.000124 0.000410 -0.000417 df S 21.862625 23.977981 5.174865 -0.000132 0.000468 0.000623 df Au 24.175254 12.468999 16.354973 0.004620 -0.006905 0.000233 df S 21.286581 31.265683 9.532913 -0.000810 -0.000129 0.000738 df S 20.944790 28.970796 20.095387 0.000234 0.000021 0.000904 df Au 19.807516 13.169975 13.334454 -0.000057 -0.001218 0.000904 df S 26.612891 12.119820 20.165230 -0.001051 0.000368 0.000749 df Au 24.336093 12.156166 11.079515 -0.002138 0.005827 -0.000757 df S 28.420038 10.666942 9.649257 0.000037 0.000217 0.001301 df S 31.482741 18.780771 16.909584 -0.000153 0.000137 -0.001268 df Au 15.710223 10.888808 15.457745 0.001284 0.007000 0.001036 df S 12.409202 8.007646 16.808831 -0.000425 -0.000143 -0.000289 df S 13.806025 10.180972 6.324554 0.000747 -0.000369 -0.000582 df S 13.841397 27.724351 6.313401 0.000158 -0.000086 -0.000882 df Au 17.849542 15.948204 17.671549 0.000089 -0.000379 -0.000157 df S 17.575185 13.156579 21.300454 -0.000582 -0.000298 -0.001188 df Au 20.716947 16.406032 8.895937 -0.000677 -0.000101 0.000982 df S 21.865730 13.983909 5.172713 -0.000717 0.000232 -0.000501 df Au 13.469486 25.692965 15.465247 0.005003 -0.004288 0.000932 df Au 10.311792 17.670854 11.006144 0.006448 0.000717 -0.000549 df S 6.990186 14.879782 9.504814 -0.000052 -0.000436 0.001284 df S 12.697003 29.936971 17.005421 0.000325 -0.000211 -0.000533 df Au 10.671142 11.721394 18.477615 -0.000234 -0.000390 -0.000183 df Au 10.364379 12.505345 7.886753 -0.000633 0.000019 0.000170 df Au 16.798318 29.516166 18.623910 -0.000296 0.000509 -0.000327 df Au 17.564663 29.560793 7.853992 0.000190 0.000512 0.000208 df Au 29.097285 15.426496 18.552875 0.000716 0.000198 0.000083 df Au 28.788173 14.743724 7.966378 0.000151 -0.000481 0.000304 df Au 20.881555 10.129239 7.193718 -0.000008 0.000661 0.000400 df S 19.860669 6.127165 8.910981 -0.000137 0.000144 -0.001104 df Au 20.941970 6.525474 13.200245 0.000662 -0.001369 -0.000233 df Au 19.772026 9.889010 19.210177 -0.000607 0.001021 0.000224 df S 22.075718 6.451216 17.491221 0.000251 -0.000738 0.000627 df Au 25.640892 24.999729 7.307173 0.000244 -0.000019 -0.000193 df S 29.577922 26.087944 9.111421 -0.000574 -0.000211 0.000328 df Au 28.647201 26.776915 13.385241 0.001308 0.000587 -0.000829 df Au 26.200340 24.106817 19.357707 -0.000521 -0.000671 -0.000614 df S 28.086111 27.794203 17.672888 -0.000848 -0.000048 0.000497 df Au 10.311337 21.604820 7.095783 0.001032 -0.000367 0.000056 df S 7.320233 24.472889 8.777152 0.000312 -0.000080 -0.000966 df Au 7.071031 23.352563 13.064000 -0.001444 0.000349 0.000352 df Au 10.577924 22.566267 19.104630 0.000841 -0.000295 -0.000450 df S 6.464682 22.358229 17.341281 -0.000581 0.000301 0.000424 df Au 18.894486 18.863564 13.255714 0.000155 -0.000805 -0.000168 df C 5.445658 16.265756 6.717059 -0.000266 0.000783 -0.000819 df C 12.918822 6.838198 6.652578 -0.000399 -0.000388 -0.000029 df C 5.612433 15.398065 19.581815 -0.001134 -0.000250 0.000048 df C 13.581707 6.185623 19.519789 0.000246 -0.000170 0.000498 df C 4.687083 25.021080 18.666167 0.000638 -0.001192 -0.000570 df C 4.229215 23.570783 7.490762 0.001082 0.000437 0.000548 df C 14.933848 20.839613 2.945343 0.000232 0.000336 -0.000149 df C 14.373539 20.129919 23.487556 0.000526 -0.001361 0.000921 df C 10.510430 29.794365 19.698887 -0.000290 0.000052 0.000591 df C 22.498829 32.062604 19.783446 0.000285 0.001089 -0.000009 df C 23.383891 31.883785 6.831520 0.000493 0.000080 -0.000647 df C 11.379191 30.156002 6.631190 -0.000418 0.000828 -0.000006 df C 22.862912 21.465576 2.999004 0.000132 0.001051 -0.000350 df C 30.335630 29.223685 7.842494 -0.000269 -0.001559 0.000544 df C 31.324447 27.990943 18.911120 -0.001062 0.000366 -0.000450 df C 22.081322 21.905202 23.539768 -0.000218 0.000238 -0.000012 df C 32.503502 20.579531 19.699984 0.000097 0.000071 0.000696 df C 28.521437 9.235229 19.776026 0.000921 -0.001413 -0.000488 df C 27.979349 8.581056 6.907483 -0.000393 -0.000160 -0.000380 df C 32.467554 19.746044 6.796230 0.001707 0.000280 0.000120 df C 19.226008 14.527087 2.994832 -0.000276 0.000004 0.000194 df C 22.174218 3.855415 7.686527 -0.001658 0.001174 0.000855 df C 20.634291 3.566128 18.759435 0.000990 0.001337 -0.000441 df C 19.932840 14.466825 23.491810 0.000731 0.000751 0.000616 df H 4.524615 14.747424 5.650152 -0.000309 0.000770 0.000506 df H 6.802603 17.273425 5.522678 -0.000017 -0.000272 0.000103 df H 4.002244 17.573892 7.415655 0.000522 -0.000840 -0.000094 df H 12.009929 6.491757 8.476786 -0.000052 0.000498 -0.000336 df H 14.658225 5.723826 6.500128 -0.000250 0.000406 -0.000310 df H 11.622798 6.367691 5.104614 0.000403 -0.000155 0.000336 df H 4.819235 14.189200 21.066221 -0.000086 0.000596 -0.000433 df H 5.141234 14.643322 17.715763 0.000694 -0.000170 0.000505 df H 4.894163 17.331372 19.772339 0.000393 -0.000417 0.000423 df H 14.779700 4.678647 18.754722 0.000025 0.000220 -0.000209 df H 11.958367 5.350266 20.499271 0.000594 -0.000032 -0.000650 df H 14.683242 7.371696 20.807294 -0.000119 0.000266 -0.000562 df H 4.482665 24.677708 20.700481 -0.000172 -0.000356 -0.000026 df H 2.817726 25.045476 17.768694 -0.000260 0.000066 -0.000018 df H 5.648068 26.823520 18.345434 0.000249 0.000584 0.000204 df H 3.819402 21.571539 7.824786 -0.000208 -0.000723 -0.000163 df H 4.247619 23.961467 5.453830 -0.000156 0.000370 0.000004 df H 2.794593 24.748330 8.417351 -0.000235 0.000058 0.000267 df H 13.692649 21.251712 1.340652 -0.000152 -0.001280 0.001428 df H 16.579485 19.758307 2.304247 -0.000311 0.000118 0.000114 df H 15.546434 22.591067 3.856920 -0.000403 -0.000906 -0.000193 df H 16.252509 19.990631 24.347128 -0.000644 0.000397 -0.000320 df H 13.881604 18.359131 22.540659 -0.000066 0.000684 0.000688 df H 12.968229 20.574011 24.941726 0.000459 0.000461 -0.000946 df H 11.010019 28.274414 21.009669 0.000154 0.000480 -0.000349 df H 8.627816 29.453027 18.906170 0.000408 0.000139 -0.000436 df H 10.523681 31.626386 20.668982 -0.001084 -0.000510 -0.000029 df H 22.092016 32.924408 17.948521 -0.000257 -0.000263 0.000491 df H 24.534724 31.740232 19.984285 -0.000739 0.000095 0.000652 df H 21.815510 33.277833 21.315599 0.000464 -0.000227 -0.000527 df H 22.743422 33.609871 5.878724 0.000854 -0.000180 0.000255 df H 23.411681 30.291882 5.511708 -0.000262 0.000130 0.000175 df H 25.279427 32.193264 7.606666 -0.000093 -0.000012 0.000283 df H 9.549994 29.205294 6.420077 0.000453 0.000096 0.000066 df H 11.650355 31.544353 5.116854 -0.000167 -0.000298 0.000357 df H 11.482409 31.076861 8.479598 0.000342 -0.000554 -0.000244 df H 24.223303 22.282837 1.667539 0.000020 0.000487 0.000872 df H 21.166493 20.841640 1.981345 -0.000503 0.000205 -0.000045 df H 23.727322 19.871630 4.002746 0.000530 -0.000711 0.000203 df H 30.602443 29.023874 5.795596 -0.000049 -0.000190 -0.000085 df H 32.099541 29.872401 8.721387 0.000187 0.000475 -0.000005 df H 28.818393 30.576854 8.220344 -0.000585 0.000295 -0.000452 df H 32.240687 29.617662 18.001143 0.000373 0.000720 -0.000444 df H 32.394862 26.264672 18.512392 0.000507 -0.001110 0.000094 df H 31.221820 28.302138 20.960556 0.000555 0.000390 0.000609 df H 20.933784 20.336771 24.257686 0.000371 0.000001 -0.000158 df H 20.872470 23.310841 22.622507 0.000327 -0.000439 0.000326 df H 23.146445 22.768921 25.091083 0.000657 -0.001101 -0.001202 df H 33.168080 22.421134 19.028712 -0.000269 -0.000434 0.000066 df H 34.074303 19.566091 20.596421 0.000155 0.000847 -0.000339 df H 30.951219 20.839974 21.042737 0.000194 -0.000436 -0.000117 df H 29.363090 9.150718 17.890512 -0.000340 0.000183 0.000602 df H 27.255340 7.624298 20.063547 0.000776 0.001104 0.000278 df H 30.004372 9.250082 21.224231 -0.000407 -0.000201 -0.000280 df H 27.492457 6.711646 7.653704 -0.000028 0.000678 0.000214 df H 29.775832 8.471129 5.878228 0.000018 -0.000161 0.000414 df H 26.466908 9.257889 5.667201 -0.000128 0.000151 0.000027 df H 32.578672 21.809458 6.659052 -0.000327 -0.000781 -0.000267 df H 33.561621 18.859237 5.278072 -0.000443 0.000459 0.000690 df H 33.165546 19.115474 8.636686 -0.000449 -0.000412 -0.000676 df H 19.392877 13.159647 1.449283 0.000731 0.000852 0.001137 df H 19.455189 16.446856 2.248271 0.000486 0.000023 -0.000343 df H 17.390862 14.334044 3.931421 0.000129 -0.000036 -0.000221 df H 21.928367 3.728503 5.630001 -0.000095 -0.000483 -0.000442 df H 21.772878 2.012898 8.554445 0.000200 -0.000630 0.000210 df H 24.111664 4.425797 8.136340 0.000833 -0.000140 0.000302 df H 20.974227 3.542648 20.805262 0.000234 -0.000066 0.000107 df H 21.563225 1.937595 17.873803 -0.000705 -0.000036 0.000172 df H 18.603671 3.491991 18.379834 0.000003 -0.000596 -0.000054 df H 21.727813 14.847565 22.541257 -0.000750 -0.000347 0.000342 df H 20.213066 13.112584 25.034838 -0.000213 0.000624 -0.000345 df H 19.130468 16.220926 24.243806 0.000030 -0.001058 -0.000244 df binding energy -20.8186745Ha -566.50520eV -13064.176kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.1861673Ha Electrostatic = -2.8980295Ha Exchange-correlation = 7.3461746Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3865746Ha ===================== Total DFT-D energy = -18979.0010845Ha Total Energy Binding E Time Iter Ef -18979.001085Ha -20.8186745Ha 80.9m 15 Df binding energy extrapolated to T=0K -20.8186745 Ha -566.50520 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 87 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.906381 11.211479 9.361544 2 S 7.661362 12.068369 11.256732 3 Au 8.381298 9.846023 4.684733 4 S 6.962065 9.952863 2.708399 5 Au 9.532000 12.836084 7.012989 6 Au 11.539874 14.145320 8.592509 7 Au 7.228499 13.430092 5.396270 8 Au 7.714074 8.210690 7.006387 9 Au 5.626463 9.283731 8.608455 10 Au 8.438198 5.942181 5.389998 11 Au 12.336278 11.916973 7.002117 12 Au 14.507896 10.765810 8.181581 13 Au 11.597633 14.262318 5.805124 14 Au 14.309613 10.671540 5.390443 15 Au 7.143037 11.117341 7.030881 16 S 4.792730 8.223510 10.596527 17 S 15.416301 9.980276 3.362641 18 Au 12.721722 8.952262 7.027110 19 Au 11.581879 10.305062 9.337609 20 S 12.904199 10.871290 11.292142 21 Au 10.653200 11.501356 4.648875 22 S 11.569203 12.688601 2.738421 23 Au 12.792994 6.598310 8.654679 24 S 11.264373 16.545087 5.044601 25 S 11.083505 15.330685 10.634021 26 Au 10.481686 6.969250 7.056289 27 S 14.082935 6.413533 10.670980 28 Au 12.878106 6.432766 5.863027 29 S 15.039236 5.644703 5.106167 30 S 16.659949 9.938356 8.948167 31 Au 8.313492 5.762109 8.179886 32 S 6.566667 4.237464 8.894850 33 S 7.305834 5.387538 3.346810 34 S 7.324552 14.671095 3.340908 35 Au 9.445571 8.439426 9.351381 36 S 9.300387 6.962162 11.271715 37 Au 10.962936 8.681698 4.707527 38 S 11.570846 7.399966 2.737282 39 Au 7.127745 13.596132 8.183857 40 Au 5.456765 9.351013 5.824201 41 S 3.699047 7.874042 5.029731 42 S 6.718965 15.841963 8.998881 43 Au 5.646925 6.202695 9.777933 44 Au 5.484593 6.617543 4.173490 45 Au 8.889287 15.619282 9.855349 46 Au 9.294819 15.642898 4.156153 47 Au 15.397620 8.163350 9.817759 48 Au 15.234045 7.802043 4.215626 49 Au 11.050043 5.360162 3.806752 50 S 10.509813 3.242356 4.715488 51 Au 11.082013 3.453132 6.985269 52 Au 10.462905 5.233039 10.165588 53 S 11.681967 3.413837 9.255956 54 Au 13.568575 13.229287 3.866789 55 S 15.651962 13.805146 4.821556 56 Au 15.159446 14.169733 7.083165 57 Au 13.864623 12.756778 10.243657 58 S 14.862530 14.708059 9.352090 59 Au 5.456524 11.432779 3.754926 60 S 3.873700 12.950495 4.644669 61 Au 3.741828 12.357644 6.913171 62 Au 5.597597 11.941554 10.109735 63 S 3.420962 11.831465 9.176611 64 Au 9.998531 9.982168 7.014622 65 C 2.881718 8.607467 3.554515 66 C 6.836346 3.618619 3.520393 67 C 2.969972 8.148305 10.362250 68 C 7.187130 3.273291 10.329428 69 C 2.480297 13.240585 9.877710 70 C 2.238004 12.473121 3.963941 71 C 7.902652 11.027848 1.558609 72 C 7.606149 10.652294 12.429079 73 C 5.561880 15.766499 10.424202 74 C 11.905867 16.966799 10.468949 75 C 12.374222 16.872172 3.615085 76 C 6.021609 15.957869 3.509075 77 C 12.098532 11.359094 1.587005 78 C 16.052924 15.464508 4.150069 79 C 16.576183 14.812169 10.007334 80 C 11.684932 11.591734 12.456709 81 C 17.200112 10.890219 10.424783 82 C 15.092895 4.887073 10.465022 83 C 14.806034 4.540899 3.655282 84 C 17.181090 10.449157 3.596410 85 C 10.173965 7.687403 1.584797 86 C 11.734091 2.040198 4.067535 87 C 10.919197 1.887113 9.927066 88 C 10.548005 7.655514 12.431330 89 H 2.394323 7.804001 2.989932 90 H 3.599782 9.140703 2.922475 91 H 2.117896 9.299703 3.924196 92 H 6.355381 3.435290 4.485722 93 H 7.756799 3.028918 3.439720 94 H 6.150520 3.369637 2.701245 95 H 2.550230 7.508601 11.147764 96 H 2.720624 7.748912 9.374778 97 H 2.589880 9.171367 10.463071 98 H 7.821080 2.475833 9.924571 99 H 6.328095 2.831239 10.847747 100 H 7.770037 3.900933 11.010746 101 H 2.372124 13.058881 10.954223 102 H 1.491076 13.253495 9.402788 103 H 2.988829 14.194395 9.707986 104 H 2.021140 11.415167 4.140698 105 H 2.247743 12.679863 2.886043 106 H 1.478835 13.096252 4.454270 107 H 7.245838 11.245922 0.709442 108 H 8.773486 10.455646 1.219355 109 H 8.226819 11.954678 2.040994 110 H 8.600458 10.578586 12.883945 111 H 7.345828 9.715234 11.928003 112 H 6.862491 10.887298 13.198593 113 H 5.826251 14.962175 11.117838 114 H 4.565643 15.585871 10.004715 115 H 5.568892 16.735963 10.937554 116 H 11.690591 17.422847 9.497948 117 H 12.983217 16.796208 10.575228 118 H 11.544271 17.609871 11.279729 119 H 12.035300 17.785578 3.110887 120 H 12.388928 16.029774 2.916670 121 H 13.377297 17.035942 4.025274 122 H 5.053639 15.454776 3.397358 123 H 6.165103 16.692553 2.707723 124 H 6.076229 16.445166 4.487210 125 H 12.818420 11.791569 0.882423 126 H 11.200826 11.028921 1.048482 127 H 12.555958 10.515614 2.118162 128 H 16.194115 15.358773 3.066897 129 H 16.986346 15.807794 4.615159 130 H 15.250037 16.180574 4.350019 131 H 17.061037 15.672992 9.525795 132 H 17.142623 13.898666 9.796336 133 H 16.521875 14.976847 11.091849 134 H 11.077682 10.761756 12.836615 135 H 11.045235 12.335566 11.971315 136 H 12.248571 12.048794 13.277630 137 H 17.551792 11.864753 10.069561 138 H 18.031345 10.353929 10.899157 139 H 16.378680 11.028039 11.135337 140 H 15.538278 4.842351 9.467251 141 H 14.422905 4.034605 10.617172 142 H 15.877630 4.894933 11.231379 143 H 14.548382 3.551650 4.050166 144 H 15.756692 4.482728 3.110624 145 H 14.005685 4.899064 2.998954 146 H 17.239891 11.541068 3.523819 147 H 17.760045 9.979878 2.793035 148 H 17.550451 10.115473 4.570338 149 H 10.262269 6.963785 0.766928 150 H 10.295243 8.703301 1.189734 151 H 9.202848 7.585249 2.080418 152 H 11.603992 1.973039 2.979268 153 H 11.521711 1.065180 4.526818 154 H 12.759343 2.342031 4.305565 155 H 11.099083 1.874688 11.009671 156 H 11.410767 1.025331 9.458409 157 H 9.844639 1.847882 9.726189 158 H 11.497864 7.856993 11.928320 159 H 10.696294 6.938881 13.247866 160 H 10.123408 8.583744 12.829270 ---------------------------------------------------------------------- Energy is -20.818674464 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.886 4.544 Dihedral: 7 39 9 40 -6.840 -5.496 Dihedral: 40 9 31 10 6.216 5.258 Dihedral: 10 31 23 28 -6.829 -5.341 Dihedral: 28 23 12 14 5.932 4.829 Dihedral: 14 12 6 13 -6.820 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 87 -18979.0010845 -0.0006217 0.002952 0.031788 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614255Ha -20.4318448Ha 1.45E-02 81.0m 1 Ef -18978.607854Ha -20.4254437Ha 1.13E-02 81.0m 2 Ef -18978.615528Ha -20.4331180Ha 2.45E-03 81.1m 3 Ef -18978.614855Ha -20.4324447Ha 1.21E-03 81.1m 4 Ef -18978.614746Ha -20.4323358Ha 8.15E-04 81.2m 5 Ef -18978.614706Ha -20.4322957Ha 5.35E-04 81.2m 6 Ef -18978.614705Ha -20.4322947Ha 9.08E-05 81.3m 7 Ef -18978.614725Ha -20.4323150Ha 3.79E-05 81.3m 8 Ef -18978.614730Ha -20.4323201Ha 1.94E-05 81.3m 9 Ef -18978.614732Ha -20.4323217Ha 1.08E-05 81.4m 10 Ef -18978.614733Ha -20.4323225Ha 6.02E-06 81.4m 11 Ef -18978.614733Ha -20.4323231Ha 2.48E-06 81.5m 12 Ef -18978.614733Ha -20.4323233Ha 1.28E-06 81.5m 13 Ef -18978.614734Ha -20.4323235Ha 7.84E-07 81.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17048Ha -4.639eV Energy of Lowest Unoccupied Molecular Orbital: -0.11325Ha -3.082eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.828616 21.189812 17.687172 -0.000887 0.000541 -0.000318 df S 14.471152 22.791542 21.277024 0.000363 0.000253 -0.000492 df Au 15.832730 18.605327 8.849230 0.000670 0.001088 0.000936 df S 13.158825 18.825774 5.110930 -0.000076 0.000094 -0.000977 df Au 18.012365 24.265515 13.248401 -0.000136 0.000058 0.000016 df Au 21.808518 26.726903 16.233333 0.003100 0.007245 -0.000620 df Au 13.658171 25.376735 10.202975 -0.005606 0.005814 -0.000031 df Au 14.573806 15.509795 13.236984 -0.001311 0.000867 0.000620 df Au 10.632913 17.546552 16.262963 -0.007661 -0.000831 -0.000869 df Au 15.949456 11.229507 10.186595 -0.002407 -0.007891 -0.001053 df Au 23.303633 22.516169 13.236179 -0.000237 -0.000462 -0.000873 df Au 27.417161 20.344144 15.460053 -0.005509 -0.001926 0.001068 df Au 21.926503 26.949625 10.965296 -0.003151 -0.005614 -0.001178 df Au 27.036518 20.175416 10.190395 0.006531 0.002120 0.000573 df Au 13.504758 21.005286 13.286888 0.000113 0.000151 -0.000057 df S 9.053426 15.542697 20.018845 -0.000023 0.000132 0.000273 df S 29.131410 18.860902 6.362285 0.000325 0.000285 -0.001823 df Au 24.048162 16.917207 13.280813 0.000774 -0.000599 -0.000349 df Au 21.897318 19.472405 17.653200 0.000992 0.000082 -0.000401 df S 24.381956 20.558331 21.345893 -0.001155 0.000117 0.000315 df Au 20.126389 21.727158 8.794177 -0.000625 -0.000187 0.000489 df S 21.870337 23.967599 5.173088 -0.000068 0.000715 0.000257 df Au 24.172602 12.463605 16.349124 0.004698 -0.006919 0.000513 df S 21.294959 31.262049 9.526556 -0.000299 0.000016 0.000646 df S 20.948391 28.971940 20.086333 0.000787 0.000493 0.000696 df Au 19.806490 13.186098 13.334756 0.000052 -0.000970 0.000931 df S 26.614016 12.116355 20.151776 -0.000505 -0.000160 0.000155 df Au 24.332938 12.158300 11.071813 -0.001776 0.005674 -0.000934 df S 28.411925 10.662231 9.640916 -0.000216 0.000126 0.000782 df S 31.481867 18.787590 16.915057 -0.000195 0.000392 -0.000832 df Au 15.716135 10.885202 15.463448 0.000841 0.006544 0.001389 df S 12.420227 8.006896 16.816289 0.000058 -0.000137 -0.000247 df S 13.808090 10.178556 6.332769 0.000816 -0.001056 -0.000330 df S 13.837776 27.723139 6.320640 -0.000381 0.000043 -0.000854 df Au 17.843160 15.950975 17.682112 -0.000206 -0.000557 0.000269 df S 17.587257 13.155644 21.311734 -0.000085 -0.000249 -0.000780 df Au 20.726791 16.408295 8.884525 -0.000409 -0.000029 0.000622 df S 21.857818 13.977383 5.160794 -0.000601 0.000307 -0.000811 df Au 13.462636 25.688606 15.470465 0.004862 -0.004247 0.000929 df Au 10.309150 17.671331 11.006775 0.006312 0.000509 -0.000299 df S 6.988312 14.884289 9.498481 -0.000183 -0.000388 0.000598 df S 12.689491 29.933411 17.013387 -0.000204 -0.000002 -0.000118 df Au 10.674757 11.720871 18.480640 -0.000203 -0.000510 -0.000197 df Au 10.365544 12.509990 7.890737 -0.000855 0.000281 0.000425 df Au 16.797357 29.510408 18.619651 -0.000267 0.000429 -0.000444 df Au 17.567326 29.555296 7.855534 0.000159 0.000440 0.000202 df Au 29.094103 15.429428 18.548605 0.000523 0.000174 0.000026 df Au 28.783649 14.742532 7.968448 0.000115 -0.000557 0.000443 df Au 20.879093 10.124303 7.193065 0.000021 0.000371 0.000677 df S 19.866642 6.122295 8.911478 -0.000036 0.000173 -0.000693 df Au 20.941788 6.523030 13.200670 0.000583 -0.001205 -0.000227 df Au 19.776419 9.890020 19.212054 -0.000840 0.001266 0.000220 df S 22.072986 6.444394 17.490696 0.000357 -0.001166 0.000347 df Au 25.647551 24.997475 7.308594 0.000557 0.000214 0.000194 df S 29.581024 26.092484 9.111768 -0.000777 -0.000964 0.000701 df Au 28.650304 26.781880 13.383596 0.001282 0.000672 -0.000960 df Au 26.199325 24.115811 19.359395 -0.000360 -0.000380 -0.000654 df S 28.092126 27.793311 17.672177 -0.001429 -0.000356 0.000384 df Au 10.312306 21.617278 7.098894 0.000829 -0.000122 0.000307 df S 7.309911 24.472084 8.777683 0.000206 -0.000182 -0.000662 df Au 7.068208 23.357818 13.064419 -0.001300 0.000322 0.000572 df Au 10.570710 22.557725 19.107079 0.000638 -0.000305 -0.000517 df S 6.459898 22.365085 17.337243 -0.000682 0.000340 -0.000185 df Au 18.894765 18.862704 13.253859 0.000147 -0.000617 -0.000683 df C 5.447902 16.270696 6.713023 0.000032 0.000521 -0.000394 df C 12.916227 6.840351 6.653267 -0.000016 0.000243 0.000009 df C 5.611158 15.395748 19.580230 -0.000510 -0.000107 -0.000023 df C 13.586649 6.183503 19.526827 0.000197 0.000081 0.000091 df C 4.693301 25.034008 18.666771 0.000476 -0.000355 -0.000393 df C 4.222884 23.558048 7.487896 0.000511 -0.000108 0.000322 df C 14.947202 20.853365 2.946521 0.000215 0.000324 0.000140 df C 14.372357 20.115347 23.488843 0.000313 -0.001146 0.000830 df C 10.508903 29.788895 19.708235 -0.000133 -0.000095 0.000265 df C 22.496004 32.063693 19.781189 0.000041 0.000449 -0.000076 df C 23.386804 31.879516 6.823283 0.000353 -0.000154 -0.000333 df C 11.381321 30.158010 6.630519 0.000022 0.000403 0.000071 df C 22.868634 21.451278 2.998104 0.000024 0.000648 0.000009 df C 30.327814 29.236990 7.842090 -0.000294 -0.000320 0.000286 df C 31.334669 27.979507 18.911573 -0.000131 0.000106 -0.000271 df C 22.068200 21.911047 23.537715 -0.000204 0.000178 -0.000253 df C 32.500242 20.585427 19.703234 -0.000156 -0.000139 -0.000031 df C 28.523810 9.236587 19.775000 0.000472 -0.000779 -0.000265 df C 27.974902 8.578044 6.900874 -0.000266 0.000197 0.000013 df C 32.464796 19.743613 6.797580 0.000775 0.000185 0.000160 df C 19.209393 14.530869 2.995820 -0.000692 0.000155 0.000288 df C 22.188253 3.855651 7.686196 -0.000753 0.000677 0.000445 df C 20.623576 3.563049 18.758524 0.000544 0.000853 -0.000278 df C 19.944710 14.472816 23.495206 0.000856 0.000589 0.000537 df H 4.525545 14.750006 5.649756 -0.000299 0.000508 0.000601 df H 6.807041 17.274831 5.516858 0.000217 -0.000161 0.000002 df H 4.004812 17.582645 7.409450 0.000185 -0.000462 0.000073 df H 12.013474 6.487133 8.479682 -0.000047 0.000415 -0.000279 df H 14.651626 5.719769 6.490514 -0.000084 0.000233 -0.000196 df H 11.610494 6.382415 5.108425 0.000079 0.000001 0.000086 df H 4.824244 14.175951 21.061560 -0.000187 0.000117 0.000023 df H 5.137458 14.647443 17.710796 0.000618 -0.000403 0.000112 df H 4.889983 17.328561 19.781881 0.000336 0.000150 0.000511 df H 14.775591 4.668713 18.761566 0.000096 0.000093 -0.000336 df H 11.962331 5.356247 20.513663 0.000428 -0.000213 -0.000365 df H 14.695839 7.366358 20.811356 -0.000150 0.000342 -0.000468 df H 4.482890 24.686699 20.698754 -0.000277 -0.000324 -0.000367 df H 2.827185 25.061612 17.766629 0.000295 -0.000246 0.000218 df H 5.662321 26.830839 18.349511 0.000153 0.000106 0.000302 df H 3.822066 21.557940 7.820307 -0.000024 -0.000488 -0.000162 df H 4.239447 23.955885 5.452747 -0.000226 0.000531 0.000163 df H 2.789428 24.732671 8.417267 0.000278 0.000057 0.000104 df H 13.708938 21.281538 1.342644 -0.000232 -0.001365 0.001150 df H 16.582147 19.760006 2.298337 -0.000372 0.000087 0.000096 df H 15.576775 22.594718 3.865572 -0.000309 -0.000991 -0.000117 df H 16.254003 19.973341 24.343841 -0.000429 0.000317 -0.000238 df H 13.881266 18.347423 22.536745 0.000092 0.000835 0.000500 df H 12.970192 20.556713 24.947634 0.000377 0.000579 -0.000769 df H 11.003921 28.261689 21.013559 0.000277 0.000293 -0.000201 df H 8.624302 29.458733 18.913914 0.000241 0.000083 -0.000714 df H 10.532787 31.618543 20.684558 -0.000920 -0.000202 0.000042 df H 22.096053 32.926789 17.944371 -0.000407 -0.000118 0.000260 df H 24.532133 31.742813 19.992661 -0.000432 -0.000112 0.000751 df H 21.802985 33.278558 21.311226 0.000252 0.000044 -0.000200 df H 22.739733 33.599525 5.861955 0.000773 0.000070 0.000039 df H 23.421827 30.282757 5.508119 -0.000384 -0.000034 -0.000062 df H 25.279406 32.201658 7.602057 -0.000001 0.000059 0.000624 df H 9.551663 29.209062 6.406894 0.000221 -0.000156 0.000039 df H 11.663839 31.547116 5.116792 -0.000012 -0.000015 -0.000099 df H 11.473256 31.078435 8.481079 0.000271 -0.000335 0.000146 df H 24.214971 22.271814 1.650895 0.000397 0.000781 0.000238 df H 21.167271 20.816273 1.993210 -0.000812 0.000163 -0.000372 df H 23.748651 19.866573 4.003713 0.000612 -0.000773 0.000392 df H 30.599043 29.033143 5.795640 0.000019 -0.000400 -0.000290 df H 32.090216 29.884719 8.725812 0.000509 0.000150 0.000157 df H 28.800593 30.579435 8.219318 -0.000976 0.000241 -0.000413 df H 32.252277 29.603734 17.999094 0.000153 0.000793 -0.000465 df H 32.397668 26.248359 18.517440 0.000425 -0.001077 0.000199 df H 31.227197 28.294456 20.959798 0.000395 0.000371 0.000499 df H 20.933107 20.337964 24.262477 0.000586 0.000285 -0.000230 df H 20.848576 23.301766 22.615210 0.000601 -0.000836 0.000617 df H 23.120936 22.791480 25.087108 0.000344 -0.001159 -0.001307 df H 33.175696 22.424601 19.032384 -0.000206 0.000004 -0.000069 df H 34.062778 19.565788 20.610374 0.000445 0.000558 -0.000013 df H 30.944009 20.854893 21.040586 0.000050 -0.000456 0.000006 df H 29.378732 9.158349 17.894749 -0.000250 0.000460 0.000475 df H 27.259353 7.620465 20.054552 0.000394 0.000545 0.000394 df H 29.999331 9.255501 21.231730 -0.000215 -0.000061 -0.000214 df H 27.486329 6.706995 7.644979 -0.000121 0.000295 0.000330 df H 29.773236 8.467641 5.873739 0.000191 -0.000174 0.000365 df H 26.463960 9.256600 5.658966 -0.000257 0.000292 0.000019 df H 32.581417 21.807817 6.648849 -0.000297 -0.000137 -0.000189 df H 33.554608 18.842353 5.282376 -0.000254 -0.000071 0.000275 df H 33.168445 19.122335 8.640558 -0.000139 -0.000485 -0.000344 df H 19.361090 13.158809 1.453109 0.000844 0.000908 0.001192 df H 19.452305 16.446505 2.244032 0.000594 -0.000118 -0.000216 df H 17.376718 14.355172 3.939505 0.000222 -0.000012 -0.000393 df H 21.956038 3.738317 5.628103 0.000032 -0.000466 -0.000291 df H 21.773427 2.012219 8.545093 -0.000250 -0.000460 0.000210 df H 24.118762 4.430128 8.153067 0.000308 0.000183 0.000219 df H 20.944367 3.548694 20.806344 -0.000069 0.000061 -0.000230 df H 21.565366 1.936504 17.884685 -0.000523 0.000278 0.000146 df H 18.597908 3.488291 18.363084 0.000585 -0.000391 0.000210 df H 21.736881 14.851222 22.539277 -0.000968 -0.000305 0.000172 df H 20.223862 13.124675 25.043889 -0.000381 0.000537 -0.000300 df H 19.140266 16.230020 24.238246 -0.000112 -0.000984 -0.000303 df binding energy -20.8191121Ha -566.51710eV -13064.451kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.1551150Ha Electrostatic = -2.9289949Ha Exchange-correlation = 7.3458641Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3867885Ha ===================== Total DFT-D energy = -18979.0015221Ha Total Energy Binding E Time Iter Ef -18979.001522Ha -20.8191121Ha 81.8m 15 Df binding energy extrapolated to T=0K -20.8191121 Ha -566.51710 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 88 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.905320 11.213166 9.359648 2 S 7.657804 12.060765 11.259316 3 Au 8.378320 9.845515 4.682811 4 S 6.963350 9.962171 2.704588 5 Au 9.531733 12.840757 7.010752 6 Au 11.540571 14.143268 8.590310 7 Au 7.227593 13.428790 5.399182 8 Au 7.712126 8.207430 7.004710 9 Au 5.626695 9.285235 8.605990 10 Au 8.440089 5.942399 5.390514 11 Au 12.331752 11.915043 7.004284 12 Au 14.508537 10.765657 8.181108 13 Au 11.603005 14.261127 5.802585 14 Au 14.307109 10.676370 5.392525 15 Au 7.146410 11.115519 7.031118 16 S 4.790867 8.224841 10.593517 17 S 15.415679 9.980759 3.366776 18 Au 12.725739 8.952200 7.027904 19 Au 11.587562 10.304353 9.341671 20 S 12.902376 10.879000 11.295760 21 Au 10.650426 11.497517 4.653678 22 S 11.573284 12.683107 2.737480 23 Au 12.791590 6.595456 8.651584 24 S 11.268807 16.543164 5.041236 25 S 11.085411 15.331291 10.629229 26 Au 10.481143 6.977782 7.056449 27 S 14.083531 6.411699 10.663861 28 Au 12.876436 6.433895 5.858951 29 S 15.034943 5.642210 5.101753 30 S 16.659487 9.941964 8.951063 31 Au 8.316621 5.760201 8.182904 32 S 6.572501 4.237067 8.898797 33 S 7.306926 5.386260 3.351157 34 S 7.322636 14.670453 3.344739 35 Au 9.442194 8.440893 9.356971 36 S 9.306776 6.961667 11.277684 37 Au 10.968145 8.682896 4.701488 38 S 11.566659 7.396512 2.730975 39 Au 7.124120 13.593825 8.186618 40 Au 5.455367 9.351266 5.824534 41 S 3.698056 7.876427 5.026380 42 S 6.714990 15.840079 9.003097 43 Au 5.648838 6.202418 9.779533 44 Au 5.485209 6.620001 4.175598 45 Au 8.888778 15.616235 9.853095 46 Au 9.296229 15.639989 4.156970 47 Au 15.395936 8.164902 9.815499 48 Au 15.231651 7.801412 4.216721 49 Au 11.048740 5.357550 3.806406 50 S 10.512974 3.239779 4.715751 51 Au 11.081917 3.451839 6.985494 52 Au 10.465230 5.233573 10.166581 53 S 11.680521 3.410226 9.255678 54 Au 13.572100 13.228094 3.867541 55 S 15.653604 13.807548 4.821740 56 Au 15.161088 14.172361 7.082294 57 Au 13.864086 12.761538 10.244551 58 S 14.865713 14.707587 9.351713 59 Au 5.457038 11.439371 3.756573 60 S 3.868238 12.950069 4.644950 61 Au 3.740335 12.360425 6.913393 62 Au 5.593779 11.937034 10.111031 63 S 3.418431 11.835093 9.174474 64 Au 9.998679 9.981713 7.013640 65 C 2.882906 8.610082 3.552379 66 C 6.834973 3.619758 3.520757 67 C 2.969297 8.147079 10.361411 68 C 7.189745 3.272169 10.333152 69 C 2.483588 13.247427 9.878030 70 C 2.234654 12.466382 3.962424 71 C 7.909719 11.035125 1.559232 72 C 7.605524 10.644583 12.429760 73 C 5.561072 15.763604 10.429149 74 C 11.904372 16.967376 10.467754 75 C 12.375764 16.869913 3.610726 76 C 6.022736 15.958932 3.508719 77 C 12.101560 11.351527 1.586528 78 C 16.048788 15.471549 4.149855 79 C 16.581593 14.806118 10.007573 80 C 11.677988 11.594827 12.455622 81 C 17.198387 10.893339 10.426502 82 C 15.094150 4.887791 10.464479 83 C 14.803680 4.539305 3.651785 84 C 17.179630 10.447870 3.597124 85 C 10.165173 7.689405 1.585320 86 C 11.741518 2.040323 4.067360 87 C 10.913527 1.885485 9.926583 88 C 10.554286 7.658685 12.433128 89 H 2.394815 7.805367 2.989722 90 H 3.602131 9.141447 2.919395 91 H 2.119255 9.304335 3.920912 92 H 6.357257 3.432843 4.487254 93 H 7.753307 3.026771 3.434632 94 H 6.144009 3.377428 2.703262 95 H 2.552880 7.501590 11.145298 96 H 2.718626 7.751093 9.372150 97 H 2.587668 9.169880 10.468120 98 H 7.818906 2.470576 9.928193 99 H 6.330193 2.834404 10.855363 100 H 7.776703 3.898109 11.012895 101 H 2.372243 13.063639 10.953309 102 H 1.496082 13.262034 9.401695 103 H 2.996371 14.198268 9.710143 104 H 2.022550 11.407971 4.138328 105 H 2.243419 12.676908 2.885469 106 H 1.476102 13.087966 4.454226 107 H 7.254458 11.261705 0.710497 108 H 8.774894 10.456545 1.216227 109 H 8.242874 11.956610 2.045573 110 H 8.601248 10.569437 12.882206 111 H 7.345650 9.709038 11.925932 112 H 6.863530 10.878144 13.201719 113 H 5.823024 14.955442 11.119897 114 H 4.563784 15.588890 10.008812 115 H 5.573711 16.731812 10.945797 116 H 11.692728 17.424107 9.495752 117 H 12.981845 16.797573 10.579661 118 H 11.537643 17.610255 11.277415 119 H 12.033349 17.780103 3.102013 120 H 12.394297 16.024945 2.914771 121 H 13.377286 17.040384 4.022835 122 H 5.054522 15.456770 3.390382 123 H 6.172238 16.694015 2.707690 124 H 6.071386 16.445999 4.487994 125 H 12.814011 11.785736 0.873616 126 H 11.201238 11.015497 1.054761 127 H 12.567245 10.512938 2.118673 128 H 16.192316 15.363678 3.066921 129 H 16.981411 15.814312 4.617501 130 H 15.240617 16.181940 4.349476 131 H 17.067170 15.665621 9.524710 132 H 17.144108 13.890033 9.799007 133 H 16.524721 14.972782 11.091447 134 H 11.077323 10.762387 12.839150 135 H 11.032591 12.330764 11.967454 136 H 12.235073 12.060732 13.275526 137 H 17.555822 11.866588 10.071504 138 H 18.025246 10.353769 10.906540 139 H 16.374865 11.035934 11.134199 140 H 15.546556 4.846390 9.469493 141 H 14.425028 4.032577 10.612412 142 H 15.874962 4.897800 11.235348 143 H 14.545139 3.549189 4.045549 144 H 15.755318 4.480883 3.108249 145 H 14.004124 4.898382 2.994596 146 H 17.241344 11.540200 3.518420 147 H 17.756334 9.970944 2.795313 148 H 17.551985 10.119104 4.572386 149 H 10.245448 6.963342 0.768952 150 H 10.293717 8.703115 1.187491 151 H 9.195363 7.596430 2.084696 152 H 11.618635 1.978232 2.978264 153 H 11.522001 1.064821 4.521869 154 H 12.763099 2.344323 4.314417 155 H 11.083282 1.877888 11.010243 156 H 11.411900 1.024754 9.464168 157 H 9.841589 1.845924 9.717326 158 H 11.502662 7.858928 11.927272 159 H 10.702007 6.945279 13.252656 160 H 10.128593 8.588557 12.826327 ---------------------------------------------------------------------- Energy is -20.819112054 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.877 4.544 Dihedral: 7 39 9 40 -6.911 -5.496 Dihedral: 40 9 31 10 6.261 5.258 Dihedral: 10 31 23 28 -6.790 -5.341 Dihedral: 28 23 12 14 5.996 4.829 Dihedral: 14 12 6 13 -6.888 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 88 -18979.0015221 -0.0004376 0.003211 0.024456 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614326Ha -20.4319160Ha 1.44E-02 81.9m 1 Ef -18978.607818Ha -20.4254075Ha 1.13E-02 81.9m 2 Ef -18978.615473Ha -20.4330627Ha 2.45E-03 82.0m 3 Ef -18978.614803Ha -20.4323934Ha 1.21E-03 82.0m 4 Ef -18978.614694Ha -20.4322840Ha 8.12E-04 82.1m 5 Ef -18978.614656Ha -20.4322455Ha 5.38E-04 82.1m 6 Ef -18978.614655Ha -20.4322450Ha 9.09E-05 82.2m 7 Ef -18978.614676Ha -20.4322657Ha 3.76E-05 82.2m 8 Ef -18978.614680Ha -20.4322704Ha 1.91E-05 82.3m 9 Ef -18978.614682Ha -20.4322721Ha 1.07E-05 82.3m 10 Ef -18978.614683Ha -20.4322728Ha 6.17E-06 82.4m 11 Ef -18978.614684Ha -20.4322735Ha 2.51E-06 82.4m 12 Ef -18978.614684Ha -20.4322739Ha 1.24E-06 82.5m 13 Ef -18978.614684Ha -20.4322741Ha 7.53E-07 82.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17045Ha -4.638eV Energy of Lowest Unoccupied Molecular Orbital: -0.11312Ha -3.078eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.827538 21.191536 17.684370 -0.001067 0.000539 -0.000463 df S 14.464204 22.779638 21.282067 0.000245 -0.000400 -0.000062 df Au 15.826444 18.604008 8.843777 0.000233 0.001279 0.000599 df S 13.159762 18.841214 5.105463 0.000181 0.000256 -0.000939 df Au 18.011978 24.274749 13.244544 0.000028 0.000381 -0.000256 df Au 21.810767 26.724934 16.231033 0.003026 0.007191 -0.000441 df Au 13.657088 25.374853 10.207336 -0.005464 0.005784 -0.000126 df Au 14.572815 15.502260 13.232487 -0.001493 0.000491 0.000373 df Au 10.633338 17.549582 16.260147 -0.007684 -0.000762 -0.000881 df Au 15.953282 11.230424 10.187690 -0.002557 -0.007762 -0.001307 df Au 23.295515 22.512791 13.241512 -0.000564 -0.000350 -0.000869 df Au 27.414046 20.342393 15.459099 -0.005757 -0.002237 0.000630 df Au 21.935006 26.943209 10.962075 -0.003101 -0.005960 -0.001024 df Au 27.035184 20.184509 10.192618 0.006610 0.002121 0.000415 df Au 13.511500 21.000972 13.287156 0.000264 0.000219 0.000070 df S 9.050371 15.545306 20.012664 -0.000513 0.000214 0.000134 df S 29.130302 18.861811 6.372430 0.000694 0.000185 -0.001481 df Au 24.053926 16.918109 13.283230 0.001272 -0.000453 -0.000183 df Au 21.906204 19.471562 17.661734 0.001705 0.000252 0.000093 df S 24.381759 20.571794 21.352154 -0.001215 0.000401 0.000048 df Au 20.122095 21.720060 8.802452 -0.001014 -0.000681 0.001275 df S 21.876675 23.957264 5.170882 0.000073 0.000693 -0.000117 df Au 24.169548 12.459412 16.343539 0.004770 -0.006916 0.000739 df S 21.301921 31.257470 9.520738 0.000224 0.000323 0.000298 df S 20.950469 28.972157 20.077093 0.000984 0.000782 0.000266 df Au 19.805242 13.204001 13.333368 0.000216 -0.000734 0.000840 df S 26.615055 12.113627 20.138983 0.000172 -0.000565 -0.000438 df Au 24.326145 12.163087 11.065148 -0.001900 0.005730 -0.000883 df S 28.404867 10.659439 9.632743 -0.000205 -0.000064 0.000157 df S 31.480544 18.792134 16.920797 -0.000070 0.000505 -0.000210 df Au 15.723855 10.883324 15.467572 0.000553 0.006338 0.001516 df S 12.430090 8.008134 16.822848 0.000397 -0.000170 -0.000129 df S 13.808877 10.177128 6.340693 0.000577 -0.001305 -0.000048 df S 13.834934 27.722243 6.328856 -0.000667 0.000215 -0.000633 df Au 17.837423 15.955677 17.691860 -0.000441 -0.000491 0.000536 df S 17.597827 13.154797 21.322110 0.000453 -0.000012 -0.000116 df Au 20.737280 16.411109 8.872047 -0.000062 -0.000067 0.000169 df S 21.852520 13.969929 5.151171 -0.000453 0.000273 -0.000815 df Au 13.457280 25.681099 15.474748 0.004830 -0.004423 0.000800 df Au 10.309852 17.670463 11.007514 0.006303 0.000368 -0.000043 df S 6.988158 14.887961 9.492370 -0.000385 -0.000282 -0.000154 df S 12.684442 29.929060 17.019598 -0.000623 0.000311 0.000328 df Au 10.678263 11.722281 18.483163 -0.000216 -0.000479 -0.000165 df Au 10.368400 12.513213 7.893544 -0.000747 0.000345 0.000543 df Au 16.797506 29.504099 18.615785 -0.000045 0.000305 -0.000469 df Au 17.569012 29.549163 7.857446 -0.000030 0.000271 0.000148 df Au 29.090151 15.431029 18.544113 0.000252 0.000059 -0.000036 df Au 28.779394 14.743096 7.969650 0.000084 -0.000334 0.000449 df Au 20.877436 10.119545 7.191467 0.000076 0.000245 0.000838 df S 19.871991 6.118709 8.913127 0.000048 0.000273 -0.000166 df Au 20.940504 6.524003 13.201688 0.000470 -0.000991 -0.000186 df Au 19.781794 9.889717 19.214161 -0.000772 0.001179 0.000063 df S 22.069863 6.440904 17.489947 0.000371 -0.001015 0.000014 df Au 25.652089 24.994988 7.309008 0.000660 0.000323 0.000512 df S 29.583642 26.097821 9.110929 -0.000739 -0.001222 0.000796 df Au 28.650229 26.784780 13.382765 0.001089 0.000740 -0.000792 df Au 26.199302 24.124200 19.362630 -0.000312 -0.000219 -0.000578 df S 28.098710 27.792263 17.670588 -0.001546 -0.000617 0.000161 df Au 10.312199 21.628117 7.100957 0.000684 0.000073 0.000475 df S 7.301412 24.470982 8.779607 0.000158 -0.000331 -0.000163 df Au 7.069087 23.361356 13.064559 -0.001073 0.000328 0.000584 df Au 10.563389 22.550323 19.111399 0.000354 -0.000369 -0.000584 df S 6.457661 22.370599 17.334155 -0.000520 0.000298 -0.000692 df Au 18.894945 18.862946 13.252978 0.000161 -0.000452 -0.000918 df C 5.449685 16.273924 6.710723 0.000388 0.000111 0.000226 df C 12.915026 6.841270 6.654467 0.000323 0.000655 -0.000023 df C 5.610723 15.394806 19.578495 0.000221 0.000064 0.000001 df C 13.589588 6.181806 19.532157 0.000148 0.000255 -0.000388 df C 4.696821 25.044099 18.667307 0.000170 0.000564 -0.000070 df C 4.216908 23.549011 7.485296 -0.000236 -0.000640 -0.000020 df C 14.957004 20.864215 2.946064 0.000141 0.000036 0.000421 df C 14.371050 20.105588 23.489884 0.000078 -0.000256 0.000312 df C 10.508445 29.784823 19.714939 -0.000010 -0.000180 -0.000160 df C 22.494147 32.063560 19.778926 -0.000177 -0.000224 -0.000049 df C 23.388112 31.876500 6.817433 0.000146 -0.000288 0.000133 df C 11.382565 30.158845 6.630590 0.000383 -0.000110 0.000101 df C 22.872633 21.439489 2.996312 -0.000059 -0.000046 0.000293 df C 30.323314 29.247794 7.841914 -0.000246 0.000881 0.000030 df C 31.342816 27.971324 18.911990 0.000869 -0.000159 -0.000037 df C 22.058607 21.915969 23.537532 -0.000092 -0.000142 -0.000459 df C 32.497990 20.590045 19.705369 -0.000299 -0.000291 -0.000712 df C 28.523812 9.237835 19.773855 -0.000097 0.000174 0.000050 df C 27.971887 8.575287 6.895907 -0.000099 0.000500 0.000405 df C 32.461437 19.742615 6.799371 -0.000380 0.000038 0.000079 df C 19.197509 14.532523 2.995585 -0.000837 0.000401 0.000335 df C 22.199371 3.854557 7.684828 0.000416 -0.000147 -0.000208 df C 20.615429 3.559192 18.758156 -0.000030 0.000048 0.000101 df C 19.953071 14.476521 23.498154 0.000405 0.000051 0.000128 df H 4.527195 14.750862 5.649463 -0.000321 0.000185 0.000599 df H 6.809430 17.276983 5.512671 0.000460 0.000005 -0.000132 df H 4.005833 17.589025 7.404938 -0.000202 0.000007 0.000223 df H 12.016205 6.481483 8.482041 -0.000038 0.000301 -0.000198 df H 14.646900 5.715069 6.484380 0.000009 -0.000004 -0.000077 df H 11.602718 6.394429 5.111217 -0.000132 0.000197 -0.000082 df H 4.829022 14.167138 21.058169 -0.000275 -0.000262 0.000388 df H 5.132865 14.651306 17.706954 0.000499 -0.000540 -0.000222 df H 4.885805 17.326712 19.787800 0.000220 0.000535 0.000527 df H 14.771369 4.660554 18.767645 0.000136 -0.000005 -0.000385 df H 11.963811 5.360980 20.523875 0.000286 -0.000373 -0.000111 df H 14.704315 7.360977 20.816014 -0.000162 0.000416 -0.000363 df H 4.483516 24.694046 20.697412 -0.000308 -0.000296 -0.000702 df H 2.833520 25.072219 17.764817 0.000776 -0.000492 0.000389 df H 5.671517 26.836013 18.351077 0.000033 -0.000431 0.000368 df H 3.822652 21.549339 7.818035 0.000189 -0.000062 -0.000179 df H 4.233664 23.950810 5.451590 -0.000270 0.000604 0.000366 df H 2.785836 24.722622 8.416471 0.000820 -0.000026 -0.000041 df H 13.722677 21.305931 1.341182 -0.000343 -0.001313 0.000749 df H 16.584108 19.761375 2.293262 -0.000343 0.000033 0.000037 df H 15.600086 22.598817 3.869934 -0.000190 -0.000824 0.000002 df H 16.255559 19.960725 24.342496 0.000074 0.000192 0.000019 df H 13.881539 18.337955 22.534114 0.000125 0.000597 0.000168 df H 12.971287 20.541732 24.954565 0.000128 0.000655 -0.000363 df H 10.999027 28.252412 21.017284 0.000373 0.000074 -0.000021 df H 8.621547 29.463814 18.920900 0.000075 0.000022 -0.000888 df H 10.542227 31.613210 20.695045 -0.000753 0.000078 0.000087 df H 22.099752 32.929309 17.940972 -0.000490 0.000054 -0.000033 df H 24.530950 31.744418 19.997083 -0.000100 -0.000213 0.000782 df H 21.794321 33.277784 21.308349 0.000058 0.000326 0.000132 df H 22.734969 33.591657 5.850040 0.000696 0.000245 -0.000124 df H 23.429597 30.276716 5.504888 -0.000472 -0.000178 -0.000247 df H 25.278655 32.208743 7.598066 0.000045 0.000102 0.000863 df H 9.552379 29.212057 6.397480 0.000066 -0.000256 0.000010 df H 11.673710 31.547488 5.116409 0.000086 0.000196 -0.000434 df H 11.464662 31.081296 8.481791 0.000175 -0.000110 0.000461 df H 24.207339 22.259524 1.636014 0.000422 0.000738 -0.000131 df H 21.168859 20.797785 2.001329 -0.000556 0.000371 -0.000423 df H 23.763231 19.864062 4.003158 0.000406 -0.000198 0.000241 df H 30.596571 29.040709 5.796547 0.000022 -0.000594 -0.000164 df H 32.084315 29.892248 8.729108 0.000428 -0.000245 0.000163 df H 28.790242 30.581562 8.220449 -0.000971 -0.000123 -0.000404 df H 32.259646 29.593780 17.998650 -0.000223 0.000542 -0.000368 df H 32.400345 26.238619 18.520732 0.000081 -0.000611 0.000361 df H 31.229764 28.287534 20.958425 0.000249 0.000279 0.000102 df H 20.932267 20.339001 24.266391 0.000639 0.000442 -0.000225 df H 20.830468 23.296143 22.611198 0.000663 -0.000911 0.000776 df H 23.099806 22.809895 25.087142 0.000132 -0.001037 -0.001230 df H 33.182641 22.427148 19.035170 -0.000158 0.000368 -0.000139 df H 34.053249 19.564544 20.620502 0.000593 0.000310 0.000205 df H 30.939270 20.867184 21.038884 -0.000042 -0.000486 0.000075 df H 29.389490 9.162187 17.897265 -0.000094 0.000649 0.000173 df H 27.261446 7.615857 20.047609 -0.000021 -0.000206 0.000489 df H 29.994267 9.259716 21.237104 0.000041 0.000032 -0.000061 df H 27.483268 6.702533 7.638187 -0.000211 -0.000017 0.000378 df H 29.771334 8.465634 5.870139 0.000267 -0.000165 0.000367 df H 26.461605 9.253574 5.652644 -0.000329 0.000389 0.000047 df H 32.584289 21.807750 6.642211 -0.000130 0.000486 -0.000101 df H 33.547576 18.830586 5.285459 -0.000032 -0.000525 -0.000123 df H 33.172410 19.129294 8.643914 0.000180 -0.000517 0.000050 df H 19.336634 13.157809 1.453690 0.000892 0.000851 0.001112 df H 19.449859 16.445464 2.241476 0.000596 -0.000284 -0.000071 df H 17.366062 14.370005 3.944030 0.000151 0.000042 -0.000515 df H 21.975834 3.745299 5.627019 0.000172 -0.000414 0.000205 df H 21.773882 2.012455 8.537863 -0.000554 0.000041 0.000083 df H 24.122648 4.433442 8.164202 -0.000583 0.000355 0.000087 df H 20.922978 3.552875 20.806666 -0.000295 0.000185 -0.000642 df H 21.567572 1.935503 17.892085 -0.000401 0.000547 0.000136 df H 18.594059 3.485227 18.350731 0.001176 -0.000173 0.000428 df H 21.744653 14.854882 22.538786 -0.000746 -0.000192 -0.000136 df H 20.233321 13.133495 25.052300 -0.000427 0.000303 -0.000051 df H 19.146568 16.237033 24.234800 -0.000379 -0.000596 -0.000253 df binding energy -20.8192757Ha -566.52156eV -13064.554kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.1391035Ha Electrostatic = -2.9463939Ha Exchange-correlation = 7.3473010Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3870016Ha ===================== Total DFT-D energy = -18979.0016857Ha Total Energy Binding E Time Iter Ef -18979.001686Ha -20.8192757Ha 82.7m 15 Df binding energy extrapolated to T=0K -20.8192757 Ha -566.52156 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 89 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.904749 11.214078 9.358165 2 S 7.654127 12.054465 11.261985 3 Au 8.374993 9.844817 4.679925 4 S 6.963846 9.970341 2.701695 5 Au 9.531528 12.845644 7.008711 6 Au 11.541761 14.142226 8.589093 7 Au 7.227020 13.427794 5.401490 8 Au 7.711601 8.203443 7.002330 9 Au 5.626920 9.286839 8.604499 10 Au 8.442113 5.942884 5.391093 11 Au 12.327456 11.913256 7.007106 12 Au 14.506888 10.764731 8.180603 13 Au 11.607505 14.257732 5.800880 14 Au 14.306404 10.681182 5.393701 15 Au 7.149978 11.113236 7.031260 16 S 4.789250 8.226222 10.590246 17 S 15.415092 9.981240 3.372145 18 Au 12.728789 8.952678 7.029183 19 Au 11.592264 10.303907 9.346187 20 S 12.902271 10.886125 11.299074 21 Au 10.648154 11.493761 4.658057 22 S 11.576638 12.677638 2.736313 23 Au 12.789974 6.593237 8.648628 24 S 11.272491 16.540741 5.038157 25 S 11.086511 15.331405 10.624340 26 Au 10.480482 6.987257 7.055715 27 S 14.084080 6.410255 10.657091 28 Au 12.872841 6.436429 5.855424 29 S 15.031208 5.640732 5.097428 30 S 16.658786 9.944369 8.954100 31 Au 8.320706 5.759207 8.185087 32 S 6.577721 4.237722 8.902268 33 S 7.307343 5.385504 3.355350 34 S 7.321132 14.669979 3.349086 35 Au 9.439158 8.443381 9.362129 36 S 9.312369 6.961219 11.283175 37 Au 10.973696 8.684385 4.694885 38 S 11.563855 7.392568 2.725882 39 Au 7.121286 13.589852 8.188884 40 Au 5.455739 9.350806 5.824926 41 S 3.697974 7.878369 5.023146 42 S 6.712318 15.837776 9.006383 43 Au 5.650694 6.203164 9.780869 44 Au 5.486721 6.621707 4.177083 45 Au 8.888857 15.612897 9.851049 46 Au 9.297121 15.636744 4.157981 47 Au 15.393845 8.165749 9.813122 48 Au 15.229399 7.801710 4.217357 49 Au 11.047863 5.355033 3.805560 50 S 10.515805 3.237881 4.716624 51 Au 11.081237 3.452354 6.986032 52 Au 10.468074 5.233413 10.167696 53 S 11.678869 3.408380 9.255281 54 Au 13.574501 13.226778 3.867761 55 S 15.654989 13.810372 4.821296 56 Au 15.161048 14.173895 7.081854 57 Au 13.864074 12.765977 10.246263 58 S 14.869197 14.707032 9.350873 59 Au 5.456981 11.445107 3.757665 60 S 3.863741 12.949486 4.645968 61 Au 3.740800 12.362297 6.913467 62 Au 5.589905 11.933117 10.113317 63 S 3.417247 11.838011 9.172840 64 Au 9.998774 9.981841 7.013174 65 C 2.883849 8.611790 3.551162 66 C 6.834338 3.620244 3.521392 67 C 2.969067 8.146581 10.360494 68 C 7.191300 3.271271 10.335972 69 C 2.485451 13.252766 9.878314 70 C 2.231492 12.461600 3.961048 71 C 7.914906 11.040867 1.558990 72 C 7.604832 10.639419 12.430311 73 C 5.560830 15.761449 10.432696 74 C 11.903390 16.967305 10.466557 75 C 12.376456 16.868317 3.607630 76 C 6.023394 15.959374 3.508757 77 C 12.103676 11.345289 1.585580 78 C 16.046406 15.477266 4.149762 79 C 16.585904 14.801787 10.007794 80 C 11.672912 11.597431 12.455526 81 C 17.197196 10.895783 10.427632 82 C 15.094152 4.888452 10.463873 83 C 14.802085 4.537847 3.649157 84 C 17.177853 10.447342 3.598072 85 C 10.158884 7.690280 1.585195 86 C 11.747401 2.039744 4.066636 87 C 10.909215 1.883443 9.926389 88 C 10.558710 7.660645 12.434688 89 H 2.395688 7.805820 2.989567 90 H 3.603395 9.142586 2.917180 91 H 2.119795 9.307711 3.918524 92 H 6.358702 3.429853 4.488503 93 H 7.750806 3.024284 3.431386 94 H 6.139894 3.383786 2.704740 95 H 2.555408 7.496927 11.143503 96 H 2.716195 7.753137 9.370117 97 H 2.585457 9.168901 10.471253 98 H 7.816672 2.466259 9.931410 99 H 6.330976 2.836909 10.860767 100 H 7.781188 3.895261 11.015360 101 H 2.372574 13.067527 10.952599 102 H 1.499434 13.267647 9.400736 103 H 3.001238 14.201007 9.710971 104 H 2.022860 11.403419 4.137126 105 H 2.240359 12.674223 2.884857 106 H 1.474201 13.082648 4.453805 107 H 7.261728 11.274613 0.709723 108 H 8.775932 10.457269 1.213542 109 H 8.255210 11.958779 2.047881 110 H 8.602072 10.562761 12.881494 111 H 7.345794 9.704028 11.924540 112 H 6.864110 10.870216 13.205387 113 H 5.820435 14.950533 11.121868 114 H 4.562326 15.591579 10.012509 115 H 5.578706 16.728990 10.951346 116 H 11.694685 17.425440 9.493954 117 H 12.981220 16.798423 10.582001 118 H 11.533058 17.609845 11.275893 119 H 12.030827 17.775939 3.095708 120 H 12.398409 16.021748 2.913061 121 H 13.376888 17.044133 4.020724 122 H 5.054901 15.458355 3.385401 123 H 6.177461 16.694212 2.707487 124 H 6.066838 16.447514 4.488370 125 H 12.809972 11.779233 0.865741 126 H 11.202078 11.005714 1.059058 127 H 12.574960 10.511609 2.118380 128 H 16.191008 15.367681 3.067400 129 H 16.978288 15.818297 4.619245 130 H 15.235140 16.183066 4.350075 131 H 17.071070 15.660354 9.524476 132 H 17.145524 13.884879 9.800749 133 H 16.526079 14.969118 11.090721 134 H 11.076879 10.762936 12.841221 135 H 11.023009 12.327788 11.965331 136 H 12.223891 12.070477 13.275544 137 H 17.559498 11.867935 10.072978 138 H 18.020203 10.353111 10.911900 139 H 16.372357 11.042438 11.133298 140 H 15.552249 4.848421 9.470825 141 H 14.426136 4.030138 10.608738 142 H 15.872283 4.900030 11.238191 143 H 14.543519 3.546828 4.041955 144 H 15.754312 4.479821 3.106344 145 H 14.002878 4.896781 2.991250 146 H 17.242863 11.540164 3.514907 147 H 17.752613 9.964717 2.796945 148 H 17.554083 10.122786 4.574162 149 H 10.232506 6.962813 0.769260 150 H 10.292422 8.702565 1.186138 151 H 9.189724 7.604279 2.087091 152 H 11.629111 1.981927 2.977690 153 H 11.522242 1.064945 4.518043 154 H 12.765156 2.346076 4.320309 155 H 11.071963 1.880100 11.010414 156 H 11.413067 1.024224 9.468084 157 H 9.839552 1.844303 9.710788 158 H 11.506775 7.860865 11.927012 159 H 10.707012 6.949946 13.257106 160 H 10.131927 8.592268 12.824504 ---------------------------------------------------------------------- Energy is -20.819275684 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.765 4.544 Dihedral: 7 39 9 40 -6.920 -5.496 Dihedral: 40 9 31 10 6.267 5.258 Dihedral: 10 31 23 28 -6.722 -5.341 Dihedral: 28 23 12 14 5.951 4.829 Dihedral: 14 12 6 13 -6.817 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 89 -18979.0016857 -0.0001636 0.002606 0.022989 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614239Ha -20.4318291Ha 1.44E-02 82.8m 1 Ef -18978.607629Ha -20.4252193Ha 1.13E-02 82.9m 2 Ef -18978.615266Ha -20.4328557Ha 2.44E-03 82.9m 3 Ef -18978.614612Ha -20.4322019Ha 1.21E-03 83.0m 4 Ef -18978.614503Ha -20.4320931Ha 8.17E-04 83.0m 5 Ef -18978.614466Ha -20.4320556Ha 5.49E-04 83.1m 6 Ef -18978.614464Ha -20.4320544Ha 9.11E-05 83.1m 7 Ef -18978.614485Ha -20.4320752Ha 3.72E-05 83.2m 8 Ef -18978.614490Ha -20.4320795Ha 1.87E-05 83.2m 9 Ef -18978.614491Ha -20.4320810Ha 1.05E-05 83.3m 10 Ef -18978.614492Ha -20.4320819Ha 6.21E-06 83.3m 11 Ef -18978.614493Ha -20.4320829Ha 2.49E-06 83.4m 12 Ef -18978.614493Ha -20.4320834Ha 1.13E-06 83.4m 13 Ef -18978.614494Ha -20.4320836Ha 6.74E-07 83.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17041Ha -4.637eV Energy of Lowest Unoccupied Molecular Orbital: -0.11304Ha -3.076eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.827504 21.190946 17.682646 -0.001019 0.000360 -0.000643 df S 14.458056 22.769729 21.286167 0.000101 -0.000860 0.000300 df Au 15.821249 18.602224 8.839082 -0.000265 0.001338 0.000220 df S 13.161098 18.853966 5.102513 0.000339 0.000230 -0.000592 df Au 18.011586 24.281264 13.241861 0.000160 0.000642 -0.000458 df Au 21.813750 26.724651 16.230038 0.002995 0.007239 -0.000164 df Au 13.656111 25.373371 10.210158 -0.005359 0.005806 -0.000316 df Au 14.574138 15.495665 13.228207 -0.001416 0.000035 0.000119 df Au 10.632953 17.552522 16.259956 -0.007842 -0.000714 -0.000603 df Au 15.956951 11.231801 10.189821 -0.002604 -0.007556 -0.001271 df Au 23.289808 22.510752 13.246764 -0.000748 -0.000200 -0.000782 df Au 27.408388 20.340702 15.458965 -0.006241 -0.002414 0.000226 df Au 21.940198 26.935109 10.959332 -0.003097 -0.006489 -0.000817 df Au 27.035888 20.192189 10.192668 0.006858 0.002081 -0.000086 df Au 13.516000 20.997388 13.287520 0.000318 0.000293 0.000151 df S 9.048605 15.546540 20.007657 -0.000691 0.000198 -0.000066 df S 29.128490 18.861856 6.382238 0.000710 -0.000020 -0.000907 df Au 24.056707 16.919329 13.285414 0.001568 -0.000376 0.000021 df Au 21.910658 19.470865 17.667987 0.001977 0.000321 0.000293 df S 24.382234 20.582322 21.356880 -0.000947 0.000485 -0.000288 df Au 20.120780 21.714870 8.807067 -0.001164 -0.000911 0.001667 df S 21.882439 23.947412 5.168531 0.000249 0.000479 -0.000376 df Au 24.166942 12.456665 16.338697 0.004767 -0.006895 0.000820 df S 21.307325 31.253244 9.515294 0.000544 0.000641 -0.000058 df S 20.950419 28.971550 20.069399 0.000825 0.000749 -0.000179 df Au 19.804035 13.218748 13.331118 0.000347 -0.000565 0.000670 df S 26.616356 12.112680 20.129681 0.000715 -0.000695 -0.000770 df Au 24.317071 12.167937 11.059648 -0.002392 0.005913 -0.000679 df S 28.399597 10.657320 9.625730 0.000054 -0.000223 -0.000335 df S 31.479573 18.795454 16.925703 0.000120 0.000408 0.000260 df Au 15.731909 10.883317 15.470683 0.000532 0.006403 0.001413 df S 12.437465 8.009178 16.828645 0.000463 -0.000235 -0.000060 df S 13.808547 10.177965 6.346961 0.000205 -0.001029 0.000133 df S 13.833895 27.721569 6.336064 -0.000644 0.000281 -0.000348 df Au 17.834091 15.959586 17.698672 -0.000541 -0.000243 0.000592 df S 17.606470 13.154202 21.330726 0.000746 0.000230 0.000543 df Au 20.745208 16.413067 8.862179 0.000245 -0.000189 -0.000230 df S 21.847764 13.963918 5.144557 -0.000257 0.000222 -0.000559 df Au 13.454301 25.673391 15.478634 0.004858 -0.004678 0.000663 df Au 10.312984 17.669940 11.007018 0.006391 0.000353 0.000093 df S 6.988683 14.891196 9.487529 -0.000574 -0.000231 -0.000681 df S 12.681069 29.925118 17.024544 -0.000786 0.000629 0.000588 df Au 10.681299 11.723700 18.485605 -0.000271 -0.000341 -0.000097 df Au 10.371706 12.515453 7.894990 -0.000401 0.000213 0.000523 df Au 16.797460 29.498815 18.613617 0.000240 0.000187 -0.000422 df Au 17.570629 29.544067 7.858438 -0.000244 0.000099 0.000077 df Au 29.087067 15.432619 18.540541 0.000026 -0.000052 -0.000101 df Au 28.775985 14.743797 7.969844 0.000089 0.000045 0.000359 df Au 20.875384 10.115477 7.188318 0.000140 0.000258 0.000852 df S 19.876178 6.115411 8.914316 0.000055 0.000297 0.000274 df Au 20.938545 6.526683 13.202624 0.000357 -0.000794 -0.000135 df Au 19.787845 9.887815 19.216400 -0.000487 0.000797 -0.000204 df S 22.067133 6.439368 17.489456 0.000398 -0.000477 -0.000240 df Au 25.655365 24.992072 7.308469 0.000534 0.000312 0.000688 df S 29.586845 26.103531 9.109207 -0.000431 -0.001127 0.000626 df Au 28.648721 26.786068 13.383453 0.000796 0.000790 -0.000350 df Au 26.198964 24.131572 19.366467 -0.000360 -0.000186 -0.000426 df S 28.106128 27.792420 17.669372 -0.001186 -0.000676 -0.000077 df Au 10.311631 21.637211 7.101307 0.000604 0.000177 0.000542 df S 7.294245 24.470885 8.780900 0.000124 -0.000388 0.000313 df Au 7.071511 23.363680 13.063651 -0.000836 0.000370 0.000381 df Au 10.556794 22.544193 19.116160 0.000073 -0.000444 -0.000631 df S 6.456344 22.374610 17.332588 -0.000273 0.000117 -0.000923 df Au 18.894829 18.863581 13.253483 0.000170 -0.000368 -0.000810 df C 5.450827 16.276655 6.708613 0.000547 -0.000173 0.000683 df C 12.913398 6.841598 6.655391 0.000486 0.000675 -0.000061 df C 5.610335 15.393628 19.577151 0.000649 0.000197 0.000068 df C 13.592113 6.180053 19.537224 0.000105 0.000285 -0.000724 df C 4.699697 25.052624 18.667828 -0.000002 0.001016 0.000162 df C 4.211947 23.541677 7.483237 -0.000613 -0.000901 -0.000287 df C 14.965710 20.873675 2.945711 -0.000060 -0.000402 0.000579 df C 14.370058 20.097060 23.489955 -0.000053 0.000681 -0.000255 df C 10.508010 29.781431 19.720889 -0.000004 -0.000158 -0.000446 df C 22.492569 32.063738 19.777229 -0.000274 -0.000566 0.000011 df C 23.389172 31.874127 6.812236 -0.000014 -0.000310 0.000500 df C 11.383421 30.159676 6.630258 0.000532 -0.000404 0.000083 df C 22.876248 21.429386 2.994966 -0.000081 -0.000507 0.000470 df C 30.319277 29.256305 7.841760 -0.000172 0.001459 -0.000165 df C 31.348995 27.964110 18.912259 0.001305 -0.000345 0.000122 df C 22.049817 21.920519 23.537491 0.000198 -0.000551 -0.000657 df C 32.496249 20.594438 19.708110 -0.000221 -0.000258 -0.001014 df C 28.524215 9.239022 19.772936 -0.000591 0.000850 0.000350 df C 27.969260 8.572415 6.891332 0.000015 0.000567 0.000599 df C 32.458945 19.741312 6.800602 -0.001121 -0.000067 -0.000044 df C 19.187722 14.533773 2.995330 -0.000534 0.000601 0.000434 df C 22.208980 3.853977 7.684067 0.001099 -0.000746 -0.000584 df C 20.607818 3.555814 18.757784 -0.000352 -0.000444 0.000292 df C 19.959992 14.480108 23.500144 -0.000232 -0.000472 -0.000350 df H 4.529024 14.751670 5.648505 -0.000286 -0.000050 0.000572 df H 6.810947 17.278635 5.509125 0.000578 0.000103 -0.000200 df H 4.006914 17.594972 7.400318 -0.000442 0.000398 0.000290 df H 12.018645 6.476480 8.484321 -0.000019 0.000186 -0.000121 df H 14.642620 5.711246 6.478820 0.000082 -0.000235 0.000033 df H 11.595536 6.404301 5.113777 -0.000277 0.000376 -0.000190 df H 4.833158 14.159333 21.054651 -0.000286 -0.000473 0.000552 df H 5.128273 14.655444 17.704010 0.000371 -0.000550 -0.000364 df H 4.881984 17.324134 19.792466 0.000125 0.000674 0.000459 df H 14.767860 4.653384 18.773571 0.000196 -0.000064 -0.000388 df H 11.965059 5.365523 20.533342 0.000178 -0.000473 0.000074 df H 14.712310 7.355929 20.820082 -0.000134 0.000461 -0.000259 df H 4.484583 24.700753 20.697233 -0.000296 -0.000297 -0.000733 df H 2.837979 25.082980 17.762754 0.000880 -0.000589 0.000369 df H 5.678927 26.841843 18.352830 0.000029 -0.000533 0.000399 df H 3.822235 21.541793 7.815669 0.000251 0.000110 -0.000203 df H 4.228831 23.945498 5.450174 -0.000294 0.000609 0.000418 df H 2.781165 24.713203 8.416061 0.001093 -0.000068 -0.000056 df H 13.734770 21.328920 1.339857 -0.000526 -0.001127 0.000251 df H 16.586605 19.762355 2.288940 -0.000112 -0.000141 -0.000060 df H 15.621307 22.603498 3.873462 0.000028 -0.000324 0.000207 df H 16.257028 19.949533 24.340837 0.000536 0.000061 0.000274 df H 13.881660 18.328474 22.532296 0.000100 0.000220 -0.000109 df H 12.972410 20.527653 24.960438 -0.000142 0.000682 0.000054 df H 10.994128 28.244142 21.020366 0.000393 -0.000122 0.000122 df H 8.618752 29.468012 18.928495 -0.000059 -0.000072 -0.000940 df H 10.550998 31.608346 20.704416 -0.000608 0.000258 0.000105 df H 22.103850 32.931366 17.938160 -0.000473 0.000184 -0.000225 df H 24.529987 31.746420 20.000235 0.000177 -0.000228 0.000724 df H 21.786359 33.277259 21.305611 -0.000105 0.000519 0.000354 df H 22.730105 33.584470 5.839577 0.000629 0.000338 -0.000219 df H 23.437236 30.271535 5.502600 -0.000481 -0.000246 -0.000324 df H 25.278359 32.214624 7.593038 0.000062 0.000074 0.000961 df H 9.552943 29.215127 6.388992 -0.000021 -0.000260 0.000006 df H 11.682182 31.548281 5.116808 0.000138 0.000296 -0.000562 df H 11.457040 31.083594 8.481682 0.000077 0.000049 0.000596 df H 24.200188 22.248509 1.623497 0.000323 0.000624 -0.000297 df H 21.170666 20.780681 2.009928 -0.000205 0.000554 -0.000344 df H 23.775439 19.862035 4.002479 0.000118 0.000384 0.000038 df H 30.594246 29.048057 5.797430 -0.000007 -0.000713 0.000037 df H 32.078126 29.900135 8.731704 0.000219 -0.000515 0.000140 df H 28.782613 30.584455 8.221078 -0.000878 -0.000356 -0.000398 df H 32.266964 29.583885 17.998391 -0.000533 0.000198 -0.000269 df H 32.403363 26.230984 18.523578 -0.000160 -0.000128 0.000483 df H 31.232100 28.281302 20.957071 0.000150 0.000177 -0.000293 df H 20.930477 20.339029 24.270104 0.000416 0.000209 -0.000092 df H 20.812933 23.292274 22.607044 0.000331 -0.000551 0.000671 df H 23.081814 22.827209 25.087715 0.000181 -0.000694 -0.000856 df H 33.188742 22.429102 19.038102 -0.000179 0.000562 -0.000153 df H 34.044316 19.563144 20.629206 0.000562 0.000156 0.000266 df H 30.935060 20.878471 21.037405 -0.000068 -0.000504 0.000067 df H 29.399483 9.164700 17.899477 0.000086 0.000717 -0.000142 df H 27.263580 7.612206 20.040766 -0.000300 -0.000809 0.000510 df H 29.990063 9.263010 21.241986 0.000263 0.000124 0.000077 df H 27.480382 6.698473 7.631411 -0.000272 -0.000177 0.000344 df H 29.769099 8.464032 5.866639 0.000188 -0.000119 0.000432 df H 26.460104 9.250850 5.647101 -0.000271 0.000419 0.000130 df H 32.586921 21.806686 6.636270 0.000045 0.000831 -0.000002 df H 33.542155 18.820680 5.288291 0.000118 -0.000799 -0.000350 df H 33.175299 19.135851 8.646655 0.000381 -0.000456 0.000285 df H 19.314069 13.155592 1.453557 0.000873 0.000513 0.000739 df H 19.446917 16.445328 2.239160 0.000540 -0.000153 0.000006 df H 17.355891 14.383769 3.948005 -0.000315 0.000106 -0.000451 df H 21.993264 3.752275 5.625779 0.000273 -0.000360 0.000404 df H 21.775382 2.012161 8.531214 -0.000746 0.000393 0.000009 df H 24.127786 4.434452 8.173788 -0.001018 0.000461 0.000004 df H 20.904380 3.556680 20.808061 -0.000374 0.000272 -0.000558 df H 21.569773 1.933388 17.898882 -0.000124 0.000424 0.000002 df H 18.588634 3.481620 18.339558 0.001094 -0.000038 0.000508 df H 21.752764 14.858593 22.539465 -0.000300 -0.000044 -0.000400 df H 20.241978 13.141139 25.059129 -0.000382 0.000002 0.000257 df H 19.152622 16.244174 24.231830 -0.000624 -0.000108 -0.000161 df binding energy -20.8192778Ha -566.52161eV -13064.555kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.1503515Ha Electrostatic = -2.9350833Ha Exchange-correlation = 7.3474289Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3871941Ha ===================== Total DFT-D energy = -18979.0016878Ha Total Energy Binding E Time Iter Ef -18979.001688Ha -20.8192778Ha 83.7m 15 Df binding energy extrapolated to T=0K -20.8192778 Ha -566.52161 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 90 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.904732 11.213766 9.357253 2 S 7.650874 12.049222 11.264154 3 Au 8.372244 9.843873 4.677441 4 S 6.964553 9.977089 2.700133 5 Au 9.531321 12.849091 7.007291 6 Au 11.543340 14.142076 8.588566 7 Au 7.226503 13.427010 5.402983 8 Au 7.712302 8.199953 7.000065 9 Au 5.626716 9.288394 8.604398 10 Au 8.444055 5.943613 5.392221 11 Au 12.324436 11.912177 7.009886 12 Au 14.503894 10.763836 8.180532 13 Au 11.610253 14.253446 5.799429 14 Au 14.306776 10.685246 5.393727 15 Au 7.152359 11.111339 7.031453 16 S 4.788316 8.226875 10.587596 17 S 15.414133 9.981264 3.377335 18 Au 12.730261 8.953324 7.030338 19 Au 11.594621 10.303538 9.349496 20 S 12.902523 10.891696 11.301574 21 Au 10.647458 11.491014 4.660499 22 S 11.579688 12.672425 2.735069 23 Au 12.788595 6.591783 8.646066 24 S 11.275351 16.538504 5.035277 25 S 11.086484 15.331084 10.620268 26 Au 10.479844 6.995060 7.054524 27 S 14.084769 6.409754 10.652168 28 Au 12.868040 6.438995 5.852514 29 S 15.028420 5.639611 5.093717 30 S 16.658273 9.946126 8.956696 31 Au 8.324968 5.759203 8.186733 32 S 6.581623 4.238274 8.905335 33 S 7.307169 5.385947 3.358667 34 S 7.320582 14.669623 3.352901 35 Au 9.437395 8.445449 9.365734 36 S 9.316942 6.960904 11.287734 37 Au 10.977892 8.685421 4.689663 38 S 11.561339 7.389387 2.722382 39 Au 7.119709 13.585773 8.190940 40 Au 5.457396 9.350529 5.824663 41 S 3.698252 7.880081 5.020584 42 S 6.710533 15.835690 9.009000 43 Au 5.652300 6.203915 9.782161 44 Au 5.488471 6.622893 4.177849 45 Au 8.888833 15.610101 9.849902 46 Au 9.297976 15.634047 4.158506 47 Au 15.392213 8.166590 9.811232 48 Au 15.227595 7.802081 4.217460 49 Au 11.046777 5.352880 3.803894 50 S 10.518020 3.236136 4.717253 51 Au 11.080201 3.453772 6.986528 52 Au 10.471276 5.232406 10.168881 53 S 11.677424 3.407567 9.255022 54 Au 13.576235 13.225235 3.867475 55 S 15.656684 13.813394 4.820385 56 Au 15.160250 14.174577 7.082218 57 Au 13.863895 12.769878 10.248293 58 S 14.873122 14.707115 9.350229 59 Au 5.456680 11.449919 3.757850 60 S 3.859948 12.949434 4.646652 61 Au 3.742083 12.363527 6.912987 62 Au 5.586415 11.929873 10.115836 63 S 3.416550 11.840134 9.172011 64 Au 9.998713 9.982177 7.013441 65 C 2.884453 8.613235 3.550045 66 C 6.833476 3.620418 3.521881 67 C 2.968861 8.145957 10.359782 68 C 7.192637 3.270343 10.338654 69 C 2.486973 13.257277 9.878589 70 C 2.228867 12.457719 3.959958 71 C 7.919513 11.045873 1.558803 72 C 7.604307 10.634906 12.430349 73 C 5.560599 15.759654 10.435845 74 C 11.902555 16.967400 10.465659 75 C 12.377017 16.867062 3.604880 76 C 6.023847 15.959813 3.508582 77 C 12.105589 11.339943 1.584868 78 C 16.044270 15.481770 4.149680 79 C 16.589174 14.797970 10.007936 80 C 11.668261 11.599839 12.455504 81 C 17.196274 10.898107 10.429083 82 C 15.094364 4.889080 10.463387 83 C 14.800695 4.536327 3.646736 84 C 17.176534 10.446653 3.598724 85 C 10.153705 7.690942 1.585061 86 C 11.752486 2.039437 4.066233 87 C 10.905188 1.881656 9.926192 88 C 10.562373 7.662543 12.435741 89 H 2.396656 7.806247 2.989060 90 H 3.604198 9.143460 2.915304 91 H 2.120368 9.310858 3.916080 92 H 6.359993 3.427205 4.489709 93 H 7.748541 3.022261 3.428444 94 H 6.136094 3.389010 2.706094 95 H 2.557597 7.492797 11.141641 96 H 2.713765 7.755327 9.368559 97 H 2.583435 9.167537 10.473722 98 H 7.814815 2.462465 9.934546 99 H 6.331637 2.839312 10.865777 100 H 7.785419 3.892590 11.017513 101 H 2.373139 13.071075 10.952504 102 H 1.501794 13.273341 9.399644 103 H 3.005159 14.204092 9.711900 104 H 2.022640 11.399426 4.135874 105 H 2.237801 12.671412 2.884108 106 H 1.471729 13.077664 4.453588 107 H 7.268127 11.286779 0.709022 108 H 8.777254 10.457788 1.211255 109 H 8.266440 11.961256 2.049748 110 H 8.602849 10.556838 12.880616 111 H 7.345858 9.699011 11.923577 112 H 6.864704 10.862766 13.208495 113 H 5.817842 14.946156 11.123499 114 H 4.560847 15.593800 10.016528 115 H 5.583348 16.726416 10.956305 116 H 11.696854 17.426529 9.492466 117 H 12.980710 16.799482 10.583668 118 H 11.528845 17.609567 11.274444 119 H 12.028254 17.772136 3.090171 120 H 12.402451 16.019006 2.911850 121 H 13.376732 17.047245 4.018063 122 H 5.055200 15.459979 3.380909 123 H 6.181945 16.694631 2.707698 124 H 6.062805 16.448729 4.488313 125 H 12.806188 11.773404 0.859118 126 H 11.203034 10.996663 1.063608 127 H 12.581421 10.510536 2.118021 128 H 16.189778 15.371570 3.067868 129 H 16.975013 15.822470 4.620619 130 H 15.231103 16.184596 4.350407 131 H 17.074942 15.655118 9.524338 132 H 17.147121 13.880839 9.802255 133 H 16.527315 14.965821 11.090004 134 H 11.075932 10.762951 12.843186 135 H 11.013730 12.325740 11.963133 136 H 12.214370 12.079639 13.275847 137 H 17.562726 11.868970 10.074530 138 H 18.015476 10.352370 10.916506 139 H 16.370129 11.048411 11.132515 140 H 15.557536 4.849750 9.471996 141 H 14.427265 4.028206 10.605117 142 H 15.870058 4.901774 11.240775 143 H 14.541992 3.544679 4.038369 144 H 15.753129 4.478973 3.104492 145 H 14.002084 4.895339 2.988317 146 H 17.244256 11.539601 3.511763 147 H 17.749744 9.959475 2.798443 148 H 17.555612 10.126256 4.575613 149 H 10.220565 6.961640 0.769190 150 H 10.290865 8.702493 1.184913 151 H 9.184342 7.611563 2.089194 152 H 11.638334 1.985619 2.977034 153 H 11.523036 1.064790 4.514524 154 H 12.767875 2.346611 4.325382 155 H 11.062122 1.882114 11.011152 156 H 11.414232 1.023105 9.471680 157 H 9.836682 1.842394 9.704876 158 H 11.511067 7.862829 11.927371 159 H 10.711593 6.953991 13.260720 160 H 10.135131 8.596047 12.822932 ---------------------------------------------------------------------- Energy is -20.819277777 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.611 4.544 Dihedral: 7 39 9 40 -6.869 -5.496 Dihedral: 40 9 31 10 6.229 5.258 Dihedral: 10 31 23 28 -6.651 -5.341 Dihedral: 28 23 12 14 5.830 4.829 Dihedral: 14 12 6 13 -6.660 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 90 -18979.0016878 -0.0000021 0.001977 0.018351 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614192Ha -20.4317824Ha 1.44E-02 83.8m 1 Ef -18978.607480Ha -20.4250695Ha 1.13E-02 83.8m 2 Ef -18978.615091Ha -20.4326814Ha 2.43E-03 83.9m 3 Ef -18978.614447Ha -20.4320373Ha 1.20E-03 83.9m 4 Ef -18978.614340Ha -20.4319297Ha 8.00E-04 84.0m 5 Ef -18978.614306Ha -20.4318959Ha 5.46E-04 84.0m 6 Ef -18978.614306Ha -20.4318963Ha 9.13E-05 84.1m 7 Ef -18978.614327Ha -20.4319173Ha 3.71E-05 84.1m 8 Ef -18978.614331Ha -20.4319213Ha 1.86E-05 84.1m 9 Ef -18978.614333Ha -20.4319228Ha 1.05E-05 84.2m 10 Ef -18978.614334Ha -20.4319238Ha 6.01E-06 84.2m 11 Ef -18978.614335Ha -20.4319248Ha 2.46E-06 84.3m 12 Ef -18978.614335Ha -20.4319254Ha 1.10E-06 84.3m 13 Ef -18978.614336Ha -20.4319256Ha 6.60E-07 84.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17039Ha -4.637eV Energy of Lowest Unoccupied Molecular Orbital: -0.11295Ha -3.073eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.827913 21.189389 17.682749 -0.000765 0.000055 -0.000832 df S 14.452401 22.762250 21.290754 -0.000043 -0.001034 0.000504 df Au 15.817862 18.600282 8.833120 -0.000790 0.001264 -0.000197 df S 13.162420 18.864819 5.100150 0.000430 0.000023 -0.000012 df Au 18.011052 24.285761 13.240024 0.000242 0.000825 -0.000587 df Au 21.817777 26.723518 16.230395 0.003012 0.007290 0.000134 df Au 13.654810 25.370060 10.212002 -0.005280 0.005803 -0.000540 df Au 14.578633 15.489942 13.223610 -0.001109 -0.000477 -0.000155 df Au 10.632899 17.555907 16.261611 -0.008087 -0.000663 -0.000101 df Au 15.961924 11.234023 10.192724 -0.002519 -0.007245 -0.000955 df Au 23.285886 22.509290 13.253390 -0.000807 -0.000037 -0.000602 df Au 27.401490 20.339167 15.460898 -0.006811 -0.002479 -0.000103 df Au 21.944655 26.926068 10.956962 -0.003089 -0.007039 -0.000635 df Au 27.037455 20.200007 10.192522 0.007183 0.002030 -0.000795 df Au 13.519382 20.993144 13.287136 0.000280 0.000344 0.000161 df S 9.047550 15.548139 20.003788 -0.000574 0.000162 -0.000244 df S 29.126128 18.863457 6.392758 0.000366 -0.000211 -0.000202 df Au 24.056063 16.921840 13.287549 0.001678 -0.000356 0.000226 df Au 21.910476 19.471365 17.674708 0.001848 0.000310 0.000269 df S 24.384144 20.590849 21.362578 -0.000411 0.000350 -0.000625 df Au 20.122960 21.712518 8.807725 -0.001087 -0.000907 0.001664 df S 21.887535 23.938295 5.164866 0.000403 0.000156 -0.000474 df Au 24.162768 12.455535 16.333541 0.004654 -0.006848 0.000746 df S 21.310950 31.248502 9.511473 0.000644 0.000883 -0.000319 df S 20.949609 28.969825 20.063175 0.000451 0.000441 -0.000556 df Au 19.802523 13.234164 13.327068 0.000416 -0.000428 0.000437 df S 26.616553 12.112235 20.122305 0.001071 -0.000590 -0.000835 df Au 24.305828 12.173485 11.054030 -0.003130 0.006150 -0.000392 df S 28.395260 10.656680 9.619786 0.000461 -0.000307 -0.000675 df S 31.478964 18.797202 16.929135 0.000305 0.000140 0.000508 df Au 15.742740 10.884191 15.472858 0.000764 0.006663 0.001122 df S 12.443452 8.011404 16.833226 0.000297 -0.000309 -0.000070 df S 13.808757 10.179112 6.351955 -0.000181 -0.000375 0.000188 df S 13.833159 27.720590 6.343047 -0.000422 0.000199 -0.000066 df Au 17.833027 15.963200 17.704691 -0.000518 0.000142 0.000509 df S 17.613197 13.153111 21.338865 0.000724 0.000384 0.001107 df Au 20.751401 16.415718 8.852458 0.000496 -0.000346 -0.000582 df S 21.844798 13.958459 5.138986 -0.000002 0.000190 -0.000139 df Au 13.451776 25.664296 15.482736 0.004892 -0.004919 0.000572 df Au 10.318627 17.668707 11.004575 0.006534 0.000440 0.000097 df S 6.990350 14.892931 9.483909 -0.000712 -0.000246 -0.000959 df S 12.679729 29.920477 17.027067 -0.000706 0.000920 0.000643 df Au 10.684349 11.726346 18.487673 -0.000347 -0.000151 -0.000013 df Au 10.375874 12.516022 7.894985 0.000071 -0.000041 0.000418 df Au 16.797705 29.493518 18.611869 0.000496 0.000078 -0.000345 df Au 17.571808 29.539237 7.859757 -0.000398 -0.000045 0.000022 df Au 29.084569 15.433298 18.536718 -0.000132 -0.000124 -0.000187 df Au 28.773284 14.745384 7.969252 0.000128 0.000458 0.000228 df Au 20.873485 10.110906 7.183141 0.000209 0.000311 0.000780 df S 19.878558 6.111869 8.915092 0.000048 0.000164 0.000553 df Au 20.936018 6.530501 13.203558 0.000246 -0.000601 -0.000070 df Au 19.794596 9.884099 19.219715 -0.000074 0.000213 -0.000550 df S 22.065784 6.438774 17.489224 0.000457 0.000215 -0.000376 df Au 25.657909 24.989650 7.305532 0.000229 0.000243 0.000749 df S 29.590801 26.108835 9.106618 0.000147 -0.000737 0.000283 df Au 28.645816 26.786099 13.385084 0.000424 0.000815 0.000285 df Au 26.199761 24.138922 19.371926 -0.000410 -0.000177 -0.000251 df S 28.113812 27.794526 17.668325 -0.000379 -0.000528 -0.000275 df Au 10.309644 21.644959 7.099915 0.000503 0.000237 0.000568 df S 7.288126 24.472534 8.781728 -0.000012 -0.000357 0.000686 df Au 7.075488 23.364964 13.062221 -0.000573 0.000433 0.000019 df Au 10.550003 22.539754 19.123201 -0.000203 -0.000494 -0.000639 df S 6.455279 22.376523 17.332577 -0.000084 -0.000127 -0.000915 df Au 18.894339 18.865607 13.255224 0.000155 -0.000355 -0.000413 df C 5.450513 16.278351 6.707224 0.000435 -0.000212 0.000835 df C 12.912486 6.839886 6.656321 0.000404 0.000260 -0.000164 df C 5.609117 15.393687 19.575876 0.000571 0.000233 0.000172 df C 13.592511 6.177846 19.541702 0.000062 0.000115 -0.000781 df C 4.700433 25.057666 18.667769 -0.000012 0.000979 0.000281 df C 4.208047 23.538347 7.482204 -0.000606 -0.000884 -0.000401 df C 14.972576 20.881533 2.942169 -0.000178 -0.000659 0.000460 df C 14.369965 20.090030 23.492287 -0.000080 0.001322 -0.000594 df C 10.508282 29.779990 19.725323 -0.000147 -0.000054 -0.000444 df C 22.492515 32.063767 19.775663 -0.000170 -0.000445 0.000123 df C 23.389092 31.873626 6.808275 -0.000068 -0.000154 0.000603 df C 11.382536 30.160286 6.630048 0.000348 -0.000356 0.000022 df C 22.877833 21.420721 2.991474 0.000036 -0.000750 0.000259 df C 30.318199 29.261665 7.841972 -0.000130 0.001470 -0.000257 df C 31.352351 27.960256 18.912223 0.001139 -0.000405 0.000131 df C 22.042893 21.924892 23.540827 0.000388 -0.000785 -0.000650 df C 32.496113 20.597906 19.710899 0.000056 -0.000046 -0.000821 df C 28.523167 9.237972 19.771530 -0.000763 0.000978 0.000477 df C 27.967936 8.568808 6.887794 0.000048 0.000351 0.000586 df C 32.457997 19.741768 6.801964 -0.001164 -0.000084 -0.000200 df C 19.181854 14.533341 2.992208 -0.000139 0.000642 0.000404 df C 22.214726 3.853228 7.683666 0.001292 -0.001050 -0.000742 df C 20.602957 3.552411 18.757089 -0.000470 -0.000771 0.000416 df C 19.965073 14.483821 23.504243 -0.000759 -0.000773 -0.000593 df H 4.531748 14.751654 5.646959 -0.000131 -0.000154 0.000568 df H 6.810112 17.280450 5.507785 0.000484 0.000055 -0.000103 df H 4.006799 17.598277 7.397278 -0.000455 0.000629 0.000254 df H 12.020400 6.470383 8.485651 0.000057 0.000049 -0.000156 df H 14.640046 5.707382 6.476320 0.000042 -0.000369 0.000170 df H 11.591811 6.410319 5.115554 -0.000257 0.000559 -0.000115 df H 4.836320 14.155627 21.051654 -0.000149 -0.000436 0.000399 df H 5.122635 14.659686 17.702791 0.000246 -0.000383 -0.000179 df H 4.878645 17.322556 19.793567 0.000121 0.000481 0.000277 df H 14.764147 4.647557 18.779451 0.000224 -0.000007 -0.000299 df H 11.963775 5.369126 20.539505 0.000238 -0.000447 0.000137 df H 14.716452 7.349725 20.824805 -0.000168 0.000360 -0.000261 df H 4.485038 24.707018 20.697838 -0.000278 -0.000275 -0.000543 df H 2.839081 25.089174 17.761014 0.000787 -0.000570 0.000244 df H 5.680403 26.847105 18.352307 0.000051 -0.000307 0.000397 df H 3.818311 21.538580 7.815208 0.000164 0.000127 -0.000254 df H 4.225067 23.940493 5.448788 -0.000328 0.000544 0.000377 df H 2.776911 24.709080 8.414798 0.001229 -0.000134 -0.000026 df H 13.745981 21.347272 1.334836 -0.000505 -0.000892 -0.000076 df H 16.589066 19.763757 2.284133 0.000016 -0.000202 -0.000102 df H 15.637631 22.608454 3.870933 0.000178 0.000007 0.000242 df H 16.258554 19.941918 24.341734 0.000767 -0.000063 0.000423 df H 13.883944 18.319783 22.534261 0.000099 -0.000079 -0.000247 df H 12.973796 20.515176 24.967236 -0.000316 0.000655 0.000361 df H 10.989858 28.239585 21.022871 0.000283 -0.000156 0.000105 df H 8.616894 29.471626 18.936274 -0.000063 -0.000203 -0.000842 df H 10.560168 31.605845 20.709968 -0.000469 0.000237 0.000033 df H 22.108195 32.933715 17.936889 -0.000317 0.000237 -0.000161 df H 24.529987 31.747292 19.999365 0.000208 -0.000163 0.000546 df H 21.782062 33.275448 21.303506 -0.000197 0.000522 0.000321 df H 22.724109 33.579546 5.832721 0.000624 0.000228 -0.000195 df H 23.443364 30.269590 5.501058 -0.000407 -0.000130 -0.000212 df H 25.277557 32.219562 7.587438 -0.000044 -0.000052 0.000885 df H 9.552650 29.217248 6.384017 0.000122 -0.000123 0.000061 df H 11.686832 31.547544 5.117268 0.000123 0.000192 -0.000373 df H 11.449699 31.086893 8.479914 -0.000046 0.000101 0.000397 df H 24.193514 22.237161 1.612633 -0.000054 0.000324 -0.000097 df H 21.171341 20.767095 2.015397 0.000412 0.000712 -0.000046 df H 23.780336 19.857941 3.998212 -0.000335 0.000981 -0.000303 df H 30.593517 29.055839 5.798116 -0.000029 -0.000724 0.000243 df H 32.075635 29.904096 8.733303 -0.000129 -0.000716 0.000072 df H 28.782237 30.588993 8.223622 -0.000666 -0.000464 -0.000399 df H 32.271618 29.578131 17.999684 -0.000804 -0.000269 -0.000149 df H 32.408156 26.229283 18.524521 -0.000260 0.000333 0.000579 df H 31.233263 28.276423 20.955985 0.000100 0.000074 -0.000645 df H 20.927832 20.339413 24.274264 0.000159 -0.000035 0.000037 df H 20.799346 23.291033 22.607559 -0.000057 -0.000177 0.000572 df H 23.066746 22.840346 25.093026 0.000203 -0.000375 -0.000496 df H 33.194333 22.429942 19.040434 -0.000285 0.000563 -0.000103 df H 34.037445 19.561042 20.635157 0.000318 0.000128 0.000142 df H 30.933165 20.887901 21.035947 0.000061 -0.000509 -0.000090 df H 29.404971 9.162972 17.901061 0.000124 0.000696 -0.000120 df H 27.263840 7.608640 20.035568 -0.000333 -0.001083 0.000449 df H 29.985192 9.264796 21.244279 0.000275 0.000232 0.000033 df H 27.480638 6.694106 7.626187 -0.000294 -0.000154 0.000218 df H 29.767172 8.463617 5.863193 -0.000046 -0.000040 0.000534 df H 26.459549 9.246134 5.643331 -0.000038 0.000378 0.000304 df H 32.588864 21.806289 6.633544 0.000170 0.000698 0.000143 df H 33.537742 18.816155 5.290599 0.000088 -0.000802 -0.000257 df H 33.178633 19.142855 8.648113 0.000415 -0.000247 0.000177 df H 19.297033 13.153863 1.449182 0.000729 0.000242 0.000398 df H 19.443199 16.445068 2.236599 0.000361 -0.000025 0.000106 df H 17.349267 14.392763 3.947125 -0.000679 0.000245 -0.000461 df H 22.003782 3.756428 5.625212 0.000382 -0.000320 0.000575 df H 21.777288 2.011220 8.526241 -0.000793 0.000697 -0.000091 df H 24.132247 4.432483 8.177810 -0.001159 0.000431 -0.000112 df H 20.893062 3.557902 20.808576 -0.000396 0.000304 -0.000449 df H 21.572364 1.930737 17.903413 0.000135 0.000227 -0.000074 df H 18.584138 3.477021 18.332874 0.000715 0.000005 0.000552 df H 21.759502 14.864083 22.544245 0.000122 0.000103 -0.000520 df H 20.249473 13.147005 25.065784 -0.000300 -0.000241 0.000432 df H 19.156500 16.250060 24.232458 -0.000747 0.000271 -0.000125 df binding energy -20.8192648Ha -566.52126eV -13064.547kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.1620961Ha Electrostatic = -2.9234510Ha Exchange-correlation = 7.3476992Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3873392Ha ===================== Total DFT-D energy = -18979.0016749Ha Total Energy Binding E Time Iter Ef -18979.001675Ha -20.8192648Ha 84.6m 15 Df binding energy extrapolated to T=0K -20.8192648 Ha -566.52126 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 91 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.904948 11.212942 9.357308 2 S 7.647881 12.045264 11.266582 3 Au 8.370452 9.842845 4.674286 4 S 6.965253 9.982832 2.698883 5 Au 9.531038 12.851471 7.006319 6 Au 11.545471 14.141477 8.588755 7 Au 7.225814 13.425258 5.403959 8 Au 7.714680 8.196924 6.997633 9 Au 5.626688 9.290186 8.605274 10 Au 8.446686 5.944789 5.393757 11 Au 12.322360 11.911403 7.013392 12 Au 14.500244 10.763024 8.181555 13 Au 11.612611 14.248661 5.798175 14 Au 14.307605 10.689383 5.393651 15 Au 7.154149 11.109093 7.031250 16 S 4.787757 8.227721 10.585549 17 S 15.412883 9.982111 3.382902 18 Au 12.729921 8.954652 7.031468 19 Au 11.594524 10.303803 9.353053 20 S 12.903533 10.896208 11.304590 21 Au 10.648612 11.489770 4.660847 22 S 11.582385 12.667600 2.733130 23 Au 12.786386 6.591185 8.643338 24 S 11.277269 16.535995 5.033255 25 S 11.086056 15.330171 10.616975 26 Au 10.479044 7.003218 7.052381 27 S 14.084873 6.409519 10.648265 28 Au 12.862090 6.441931 5.849541 29 S 15.026124 5.639272 5.090571 30 S 16.657951 9.947051 8.958513 31 Au 8.330699 5.759666 8.187884 32 S 6.584791 4.239452 8.907760 33 S 7.307280 5.386554 3.361310 34 S 7.320193 14.669105 3.356596 35 Au 9.436832 8.447361 9.368919 36 S 9.320502 6.960326 11.292041 37 Au 10.981169 8.686824 4.684519 38 S 11.559770 7.386498 2.719434 39 Au 7.118373 13.580960 8.193111 40 Au 5.460382 9.349877 5.823370 41 S 3.699134 7.881000 5.018669 42 S 6.709824 15.833235 9.010336 43 Au 5.653914 6.205315 9.783255 44 Au 5.490676 6.623194 4.177846 45 Au 8.888963 15.607298 9.848977 46 Au 9.298600 15.631491 4.159204 47 Au 15.390891 8.166950 9.809209 48 Au 15.226166 7.802921 4.217147 49 Au 11.045773 5.350461 3.801155 50 S 10.519280 3.234262 4.717664 51 Au 11.078864 3.455792 6.987022 52 Au 10.474849 5.230440 10.170635 53 S 11.676710 3.407252 9.254899 54 Au 13.577581 13.223953 3.865921 55 S 15.658778 13.816201 4.819015 56 Au 15.158713 14.174593 7.083081 57 Au 13.864316 12.773767 10.251182 58 S 14.877189 14.708230 9.349675 59 Au 5.455629 11.454019 3.757113 60 S 3.856710 12.950307 4.647090 61 Au 3.744187 12.364207 6.912230 62 Au 5.582821 11.927524 10.119562 63 S 3.415987 11.841146 9.172005 64 Au 9.998454 9.983249 7.014363 65 C 2.884288 8.614132 3.549310 66 C 6.832994 3.619512 3.522373 67 C 2.968217 8.145988 10.359107 68 C 7.192847 3.269175 10.341023 69 C 2.487362 13.259946 9.878558 70 C 2.226802 12.455957 3.959412 71 C 7.923146 11.050031 1.556929 72 C 7.604258 10.631186 12.431583 73 C 5.560743 15.758892 10.438191 74 C 11.902526 16.967415 10.464830 75 C 12.376974 16.866796 3.602784 76 C 6.023378 15.960136 3.508471 77 C 12.106428 11.335358 1.583020 78 C 16.043700 15.484606 4.149793 79 C 16.590950 14.795930 10.007918 80 C 11.664597 11.602153 12.457269 81 C 17.196202 10.899943 10.430559 82 C 15.093810 4.888524 10.462643 83 C 14.799994 4.534418 3.644863 84 C 17.176032 10.446894 3.599445 85 C 10.150600 7.690713 1.583408 86 C 11.755527 2.039040 4.066021 87 C 10.902615 1.879855 9.925824 88 C 10.565062 7.664508 12.437910 89 H 2.398098 7.806239 2.988242 90 H 3.603756 9.144421 2.914594 91 H 2.120307 9.312607 3.914471 92 H 6.360922 3.423979 4.490413 93 H 7.747179 3.020216 3.427121 94 H 6.134122 3.392195 2.707035 95 H 2.559270 7.490835 11.140055 96 H 2.710782 7.757572 9.367914 97 H 2.581668 9.166702 10.474305 98 H 7.812850 2.459381 9.937658 99 H 6.330957 2.841219 10.869038 100 H 7.787611 3.889307 11.020012 101 H 2.373380 13.074391 10.952824 102 H 1.502377 13.276619 9.398724 103 H 3.005940 14.206876 9.711623 104 H 2.020563 11.397726 4.135630 105 H 2.235809 12.668763 2.883374 106 H 1.469478 13.075482 4.452920 107 H 7.274060 11.296490 0.706365 108 H 8.778556 10.458530 1.208711 109 H 8.275078 11.963878 2.048409 110 H 8.603656 10.552809 12.881091 111 H 7.347067 9.694412 11.924618 112 H 6.865437 10.856164 13.212092 113 H 5.815582 14.943745 11.124824 114 H 4.559864 15.595713 10.020644 115 H 5.588200 16.725093 10.959243 116 H 11.699153 17.427771 9.491793 117 H 12.980710 16.799943 10.583208 118 H 11.526571 17.608609 11.273330 119 H 12.025080 17.769531 3.086543 120 H 12.405694 16.017977 2.911034 121 H 13.376307 17.049858 4.015099 122 H 5.055045 15.461102 3.378276 123 H 6.184405 16.694242 2.707942 124 H 6.058920 16.450475 4.487377 125 H 12.802656 11.767399 0.853368 126 H 11.203391 10.989473 1.066502 127 H 12.584012 10.508370 2.115763 128 H 16.189392 15.375688 3.068231 129 H 16.973695 15.824566 4.621465 130 H 15.230904 16.186998 4.351754 131 H 17.077405 15.652073 9.525023 132 H 17.149658 13.879939 9.802754 133 H 16.527931 14.963239 11.089430 134 H 11.074532 10.763154 12.845387 135 H 11.006540 12.325084 11.963405 136 H 12.206396 12.086591 13.278657 137 H 17.565685 11.869414 10.075764 138 H 18.011840 10.351258 10.919655 139 H 16.369126 11.053401 11.131744 140 H 15.560441 4.848836 9.472833 141 H 14.427403 4.026319 10.602366 142 H 15.867480 4.902719 11.241988 143 H 14.542127 3.542368 4.035604 144 H 15.752109 4.478753 3.102668 145 H 14.001790 4.892843 2.986322 146 H 17.245284 11.539391 3.510320 147 H 17.747409 9.957081 2.799664 148 H 17.557376 10.129962 4.576384 149 H 10.211550 6.960724 0.766874 150 H 10.288898 8.702355 1.183557 151 H 9.180837 7.616322 2.088729 152 H 11.643900 1.987816 2.976734 153 H 11.524044 1.064292 4.511892 154 H 12.770235 2.345569 4.327511 155 H 11.056132 1.882761 11.011424 156 H 11.415603 1.021702 9.474078 157 H 9.834302 1.839960 9.701339 158 H 11.514632 7.865734 11.929901 159 H 10.715560 6.957095 13.264242 160 H 10.137183 8.599162 12.823265 ---------------------------------------------------------------------- Energy is -20.819264810 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.462 4.544 Dihedral: 7 39 9 40 -6.783 -5.496 Dihedral: 40 9 31 10 6.166 5.258 Dihedral: 10 31 23 28 -6.592 -5.341 Dihedral: 28 23 12 14 5.685 4.829 Dihedral: 14 12 6 13 -6.469 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 91 -18979.0016749 0.0000130 0.001848 0.021179 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614175Ha -20.4317651Ha 1.44E-02 84.7m 1 Ef -18978.607428Ha -20.4250176Ha 1.13E-02 84.8m 2 Ef -18978.615028Ha -20.4326183Ha 2.42E-03 84.8m 3 Ef -18978.614397Ha -20.4319874Ha 1.20E-03 84.8m 4 Ef -18978.614291Ha -20.4318809Ha 8.01E-04 84.9m 5 Ef -18978.614258Ha -20.4318482Ha 5.55E-04 84.9m 6 Ef -18978.614258Ha -20.4318478Ha 9.14E-05 85.0m 7 Ef -18978.614279Ha -20.4318685Ha 3.72E-05 85.0m 8 Ef -18978.614283Ha -20.4318725Ha 1.86E-05 85.1m 9 Ef -18978.614284Ha -20.4318740Ha 1.05E-05 85.1m 10 Ef -18978.614285Ha -20.4318751Ha 5.82E-06 85.2m 11 Ef -18978.614286Ha -20.4318761Ha 2.45E-06 85.2m 12 Ef -18978.614287Ha -20.4318767Ha 1.09E-06 85.3m 13 Ef -18978.614287Ha -20.4318769Ha 6.59E-07 85.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17041Ha -4.637eV Energy of Lowest Unoccupied Molecular Orbital: -0.11289Ha -3.072eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.828612 21.187018 17.684234 -0.000379 -0.000254 -0.000967 df S 14.447442 22.754925 21.294929 -0.000141 -0.000807 0.000412 df Au 15.816868 18.597832 8.828425 -0.001175 0.001051 -0.000488 df S 13.165084 18.875624 5.097964 0.000425 -0.000337 0.000599 df Au 18.010251 24.286901 13.239223 0.000233 0.000865 -0.000610 df Au 21.822127 26.720929 16.230814 0.003077 0.007260 0.000318 df Au 13.653118 25.365041 10.213482 -0.005230 0.005719 -0.000693 df Au 14.584473 15.486412 13.220222 -0.000654 -0.000883 -0.000405 df Au 10.633375 17.559565 16.264424 -0.008311 -0.000582 0.000445 df Au 15.967814 11.236819 10.196707 -0.002303 -0.006880 -0.000435 df Au 23.284240 22.508667 13.260097 -0.000734 0.000076 -0.000366 df Au 27.396103 20.338970 15.464412 -0.007199 -0.002424 -0.000258 df Au 21.947859 26.918986 10.954273 -0.003059 -0.007345 -0.000573 df Au 27.037395 20.207266 10.192609 0.007407 0.002018 -0.001440 df Au 13.520554 20.989470 13.286485 0.000160 0.000341 0.000086 df S 9.047150 15.548843 20.001494 -0.000245 0.000141 -0.000306 df S 29.123224 18.865249 6.402051 -0.000182 -0.000259 0.000386 df Au 24.052618 16.924685 13.288680 0.001564 -0.000392 0.000359 df Au 21.905957 19.472146 17.679857 0.001345 0.000219 0.000025 df S 24.384514 20.598012 21.368741 0.000241 -0.000006 -0.000820 df Au 20.128573 21.712834 8.804482 -0.000804 -0.000677 0.001263 df S 21.893027 23.929304 5.161024 0.000473 -0.000145 -0.000335 df Au 24.157776 12.455708 16.328289 0.004421 -0.006772 0.000524 df S 21.314023 31.243997 9.507910 0.000487 0.000933 -0.000355 df S 20.948215 28.967829 20.058598 0.000047 0.000002 -0.000731 df Au 19.800905 13.247180 13.322617 0.000382 -0.000326 0.000203 df S 26.616115 12.112536 20.117308 0.001100 -0.000312 -0.000595 df Au 24.294733 12.177289 11.048273 -0.003826 0.006320 -0.000135 df S 28.390985 10.655437 9.614876 0.000849 -0.000257 -0.000746 df S 31.478988 18.799577 16.931429 0.000410 -0.000175 0.000447 df Au 15.754019 10.884978 15.474828 0.001158 0.006992 0.000747 df S 12.448479 8.012599 16.837941 -0.000038 -0.000371 -0.000184 df S 13.809524 10.180923 6.355871 -0.000421 0.000365 0.000107 df S 13.833110 27.719450 6.348937 -0.000132 -0.000001 0.000117 df Au 17.834286 15.964555 17.709124 -0.000379 0.000524 0.000344 df S 17.619448 13.151874 21.346185 0.000331 0.000310 0.001325 df Au 20.754493 16.418003 8.845256 0.000609 -0.000463 -0.000764 df S 21.840536 13.954497 5.133704 0.000296 0.000218 0.000304 df Au 13.449768 25.656844 15.487153 0.004894 -0.005007 0.000572 df Au 10.324604 17.668108 11.000370 0.006652 0.000575 -0.000028 df S 6.991957 14.894933 9.481581 -0.000721 -0.000321 -0.000881 df S 12.678419 29.915755 17.029179 -0.000419 0.001083 0.000467 df Au 10.687509 11.728026 18.490058 -0.000413 -0.000007 0.000059 df Au 10.379303 12.516526 7.894181 0.000468 -0.000307 0.000279 df Au 16.796800 29.489129 18.611243 0.000591 0.000014 -0.000284 df Au 17.573707 29.535575 7.860277 -0.000396 -0.000095 0.000004 df Au 29.083445 15.434638 18.533633 -0.000148 -0.000107 -0.000281 df Au 28.770997 14.745717 7.968153 0.000196 0.000712 0.000112 df Au 20.870534 10.106031 7.176310 0.000252 0.000327 0.000661 df S 19.880258 6.107357 8.914439 0.000024 -0.000126 0.000604 df Au 20.933553 6.533361 13.204022 0.000170 -0.000449 -0.000004 df Au 19.801516 9.879562 19.223898 0.000298 -0.000359 -0.000854 df S 22.064814 6.436885 17.489430 0.000537 0.000718 -0.000383 df Au 25.661128 24.987050 7.301183 -0.000138 0.000128 0.000696 df S 29.595566 26.114361 9.103939 0.000806 -0.000251 -0.000053 df Au 28.643785 26.785857 13.387070 0.000094 0.000792 0.000866 df Au 26.200368 24.146520 19.377486 -0.000407 -0.000118 -0.000129 df S 28.122017 27.798402 17.668281 0.000562 -0.000220 -0.000345 df Au 10.307227 21.652542 7.097177 0.000380 0.000267 0.000577 df S 7.281657 24.475716 8.780683 -0.000194 -0.000211 0.000814 df Au 7.078391 23.366276 13.060223 -0.000355 0.000487 -0.000363 df Au 10.543574 22.536021 19.130522 -0.000403 -0.000511 -0.000603 df S 6.453099 22.378128 17.333720 -0.000034 -0.000388 -0.000706 df Au 18.893495 18.867936 13.257584 0.000112 -0.000414 0.000124 df C 5.449644 16.280401 6.704681 0.000058 0.000000 0.000623 df C 12.910426 6.838169 6.656836 0.000197 -0.000289 -0.000221 df C 5.607177 15.392930 19.574848 0.000150 0.000174 0.000248 df C 13.593323 6.175146 19.547516 0.000015 -0.000114 -0.000584 df C 4.701642 25.062795 18.667619 0.000175 0.000455 0.000215 df C 4.204479 23.534978 7.481673 -0.000127 -0.000596 -0.000324 df C 14.981210 20.890642 2.938412 -0.000250 -0.000732 0.000210 df C 14.370423 20.079981 23.495300 -0.000003 0.001286 -0.000484 df C 10.508331 29.778596 19.730869 -0.000332 0.000093 -0.000217 df C 22.492335 32.064619 19.774377 0.000007 0.000006 0.000222 df C 23.389520 31.873247 6.803117 -0.000030 0.000042 0.000443 df C 11.381498 30.161544 6.629034 0.000066 -0.000048 -0.000036 df C 22.879576 21.411384 2.988102 0.000132 -0.000391 -0.000031 df C 30.316173 29.266276 7.842172 -0.000131 0.000809 -0.000264 df C 31.355235 27.955883 18.912192 0.000313 -0.000363 0.000012 df C 22.033890 21.930128 23.544738 0.000510 -0.000855 -0.000517 df C 32.495863 20.601774 19.715026 0.000411 0.000249 -0.000329 df C 28.523860 9.236204 19.770033 -0.000678 0.000469 0.000454 df C 27.966346 8.564650 6.883323 -0.000000 -0.000039 0.000404 df C 32.458502 19.741512 6.802810 -0.000622 -0.000040 -0.000306 df C 19.174832 14.533481 2.988310 0.000335 0.000496 0.000335 df C 22.220399 3.853790 7.684589 0.000771 -0.000791 -0.000468 df C 20.597318 3.549721 18.755867 -0.000244 -0.000591 0.000218 df C 19.971679 14.489578 23.509318 -0.000832 -0.000642 -0.000484 df H 4.534308 14.752504 5.644015 0.000091 -0.000133 0.000574 df H 6.809331 17.281640 5.506325 0.000235 -0.000109 0.000114 df H 4.007590 17.601948 7.393469 -0.000250 0.000700 0.000155 df H 12.022290 6.464938 8.487303 0.000126 -0.000082 -0.000187 df H 14.636920 5.704610 6.472371 0.000038 -0.000444 0.000283 df H 11.586231 6.415297 5.117630 -0.000275 0.000669 -0.000074 df H 4.838832 14.150685 21.047796 0.000052 -0.000303 0.000123 df H 5.116900 14.664604 17.701613 0.000120 -0.000143 0.000148 df H 4.875420 17.320066 19.795291 0.000164 0.000192 0.000054 df H 14.760577 4.641205 18.786150 0.000308 0.000057 -0.000228 df H 11.962854 5.373524 20.547368 0.000320 -0.000370 0.000140 df H 14.722336 7.342996 20.829438 -0.000193 0.000199 -0.000302 df H 4.485405 24.714411 20.699259 -0.000260 -0.000259 -0.000104 df H 2.839931 25.098529 17.758955 0.000466 -0.000441 0.000008 df H 5.682337 26.853861 18.352582 0.000151 0.000267 0.000381 df H 3.814135 21.534133 7.813974 -0.000075 -0.000178 -0.000311 df H 4.220526 23.934525 5.447155 -0.000346 0.000454 0.000163 df H 2.770141 24.702940 8.413941 0.001089 -0.000129 0.000111 df H 13.758480 21.368451 1.330735 -0.000470 -0.000627 -0.000353 df H 16.592583 19.765389 2.278752 0.000196 -0.000323 -0.000128 df H 15.656707 22.613781 3.868670 0.000315 0.000318 0.000224 df H 16.259970 19.932811 24.341863 0.000644 -0.000135 0.000388 df H 13.886506 18.309103 22.537308 0.000164 -0.000135 -0.000179 df H 12.976126 20.501134 24.973379 -0.000311 0.000594 0.000445 df H 10.984713 28.234208 21.025100 0.000089 -0.000121 0.000002 df H 8.614676 29.475304 18.945801 -0.000042 -0.000374 -0.000688 df H 10.569424 31.602608 20.717584 -0.000362 0.000155 -0.000036 df H 22.113382 32.935745 17.935705 -0.000084 0.000238 0.000052 df H 24.529494 31.748825 19.998918 0.000146 -0.000086 0.000308 df H 21.776601 33.274270 21.300612 -0.000265 0.000411 0.000167 df H 22.717709 33.573899 5.824194 0.000622 0.000108 -0.000147 df H 23.451075 30.266856 5.500027 -0.000261 0.000060 -0.000002 df H 25.277497 32.224734 7.579805 -0.000130 -0.000234 0.000735 df H 9.552388 29.219675 6.377713 0.000236 -0.000019 0.000125 df H 11.691947 31.548421 5.118419 0.000096 0.000051 -0.000078 df H 11.442521 31.089356 8.477608 -0.000152 0.000100 0.000072 df H 24.186643 22.226612 1.601671 -0.000250 0.000184 0.000052 df H 21.170769 20.749670 2.022950 0.000652 0.000611 0.000133 df H 23.786698 19.850864 3.993633 -0.000560 0.000967 -0.000372 df H 30.592791 29.065656 5.798018 -0.000017 -0.000639 0.000252 df H 32.071623 29.911005 8.734911 -0.000347 -0.000732 0.000076 df H 28.781172 30.594932 8.225402 -0.000608 -0.000251 -0.000367 df H 32.279110 29.570889 18.000652 -0.000877 -0.000578 -0.000128 df H 32.413724 26.226109 18.525375 -0.000047 0.000455 0.000566 df H 31.236038 28.271764 20.955761 0.000069 0.000027 -0.000728 df H 20.924227 20.339515 24.279334 -0.000148 -0.000444 0.000164 df H 20.782803 23.289216 22.606965 -0.000551 0.000267 0.000372 df H 23.050558 22.855126 25.098070 0.000327 -0.000029 -0.000071 df H 33.200221 22.430519 19.043375 -0.000427 0.000498 -0.000072 df H 34.029990 19.558996 20.642366 0.000062 0.000133 -0.000024 df H 30.930262 20.898652 21.034437 0.000184 -0.000474 -0.000256 df H 29.412201 9.161293 17.903231 0.000096 0.000609 0.000085 df H 27.264729 7.606657 20.029059 -0.000175 -0.000978 0.000320 df H 29.980627 9.266064 21.247277 0.000202 0.000368 -0.000079 df H 27.480010 6.689626 7.619962 -0.000304 -0.000054 0.000085 df H 29.764823 8.462755 5.858524 -0.000296 0.000041 0.000590 df H 26.459224 9.241816 5.638817 0.000254 0.000310 0.000481 df H 32.590304 21.804343 6.629430 0.000194 0.000285 0.000283 df H 33.534895 18.811156 5.293320 -0.000033 -0.000666 -0.000021 df H 33.180518 19.149916 8.649500 0.000308 0.000025 -0.000140 df H 19.276499 13.151547 1.444613 0.000533 -0.000110 -0.000040 df H 19.438224 16.445788 2.232484 0.000173 0.000330 0.000164 df H 17.341977 14.404265 3.947059 -0.001090 0.000411 -0.000398 df H 22.016338 3.762025 5.624175 0.000444 -0.000296 0.000244 df H 21.780698 2.008734 8.520497 -0.000814 0.000579 -0.000042 df H 24.139809 4.428401 8.183388 -0.000616 0.000412 -0.000135 df H 20.879636 3.559156 20.810004 -0.000334 0.000285 0.000063 df H 21.574944 1.927059 17.909656 0.000522 -0.000194 -0.000208 df H 18.577609 3.471322 18.324561 -0.000187 -0.000017 0.000501 df H 21.767188 14.870485 22.550574 0.000301 0.000206 -0.000429 df H 20.257651 13.154365 25.072322 -0.000225 -0.000382 0.000443 df H 19.162467 16.257428 24.233414 -0.000704 0.000429 -0.000162 df binding energy -20.8193455Ha -566.52346eV -13064.597kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.1847190Ha Electrostatic = -2.8985485Ha Exchange-correlation = 7.3454683Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3874686Ha ===================== Total DFT-D energy = -18979.0017556Ha Total Energy Binding E Time Iter Ef -18979.001756Ha -20.8193455Ha 85.5m 15 Df binding energy extrapolated to T=0K -20.8193455 Ha -566.52346 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 92 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.905318 11.211687 9.358094 2 S 7.645257 12.041388 11.268791 3 Au 8.369926 9.841549 4.671801 4 S 6.966663 9.988550 2.697726 5 Au 9.530614 12.852075 7.005895 6 Au 11.547772 14.140107 8.588977 7 Au 7.224919 13.422602 5.404742 8 Au 7.717771 8.195056 6.995840 9 Au 5.626940 9.292121 8.606762 10 Au 8.449803 5.946268 5.395865 11 Au 12.321489 11.911074 7.016941 12 Au 14.497394 10.762919 8.183414 13 Au 11.614307 14.244914 5.796751 14 Au 14.307573 10.693224 5.393696 15 Au 7.154769 11.107149 7.030905 16 S 4.787546 8.228093 10.584335 17 S 15.411347 9.983060 3.387819 18 Au 12.728097 8.956158 7.032066 19 Au 11.592133 10.304216 9.355778 20 S 12.903729 10.899999 11.307851 21 Au 10.651582 11.489937 4.659131 22 S 11.585291 12.662842 2.731096 23 Au 12.783745 6.591277 8.640559 24 S 11.278895 16.533611 5.031369 25 S 11.085318 15.329115 10.614553 26 Au 10.478187 7.010106 7.050025 27 S 14.084641 6.409678 10.645621 28 Au 12.856219 6.443944 5.846494 29 S 15.023862 5.638614 5.087973 30 S 16.657963 9.948308 8.959726 31 Au 8.336668 5.760082 8.188926 32 S 6.587452 4.240085 8.910255 33 S 7.307685 5.387512 3.363382 34 S 7.320166 14.668501 3.359713 35 Au 9.437498 8.448079 9.371265 36 S 9.323811 6.959672 11.295914 37 Au 10.982805 8.688033 4.680708 38 S 11.557514 7.384402 2.716639 39 Au 7.117311 13.577017 8.195448 40 Au 5.463545 9.349560 5.821145 41 S 3.699984 7.882059 5.017437 42 S 6.709130 15.830736 9.011453 43 Au 5.655586 6.206204 9.784518 44 Au 5.492491 6.623460 4.177421 45 Au 8.888484 15.604975 9.848645 46 Au 9.299605 15.629553 4.159479 47 Au 15.390296 8.167659 9.807576 48 Au 15.224956 7.803097 4.216565 49 Au 11.044211 5.347881 3.797540 50 S 10.520180 3.231874 4.717318 51 Au 11.077559 3.457306 6.987268 52 Au 10.478511 5.228039 10.172849 53 S 11.676197 3.406253 9.255008 54 Au 13.579284 13.222578 3.863620 55 S 15.661299 13.819125 4.817597 56 Au 15.157638 14.174465 7.084132 57 Au 13.864638 12.777788 10.254124 58 S 14.881531 14.710281 9.349652 59 Au 5.454349 11.458032 3.755665 60 S 3.853287 12.951991 4.646538 61 Au 3.745723 12.364901 6.911172 62 Au 5.579419 11.925549 10.123436 63 S 3.414833 11.841995 9.172610 64 Au 9.998007 9.984482 7.015611 65 C 2.883827 8.615217 3.547964 66 C 6.831903 3.618603 3.522646 67 C 2.967190 8.145588 10.358564 68 C 7.193277 3.267747 10.344100 69 C 2.488002 13.262660 9.878479 70 C 2.224915 12.454174 3.959131 71 C 7.927715 11.054852 1.554941 72 C 7.604500 10.625868 12.433177 73 C 5.560769 15.758155 10.441126 74 C 11.902431 16.967866 10.464149 75 C 12.377201 16.866596 3.600054 76 C 6.022829 15.960802 3.507934 77 C 12.107350 11.330417 1.581236 78 C 16.042628 15.487046 4.149899 79 C 16.592476 14.793616 10.007901 80 C 11.659832 11.604924 12.459339 81 C 17.196070 10.901989 10.432742 82 C 15.094176 4.887589 10.461851 83 C 14.799153 4.532218 3.642498 84 C 17.176300 10.446758 3.599892 85 C 10.146884 7.690787 1.581345 86 C 11.758529 2.039338 4.066509 87 C 10.899631 1.878432 9.925177 88 C 10.568558 7.667554 12.440596 89 H 2.399452 7.806689 2.986684 90 H 3.603343 9.145050 2.913822 91 H 2.120725 9.314550 3.912455 92 H 6.361922 3.421098 4.491287 93 H 7.745525 3.018749 3.425031 94 H 6.131169 3.394829 2.708133 95 H 2.560600 7.488220 11.138014 96 H 2.707747 7.760174 9.367290 97 H 2.579961 9.165384 10.475217 98 H 7.810961 2.456020 9.941202 99 H 6.330470 2.843547 10.873199 100 H 7.790725 3.885746 11.022464 101 H 2.373574 13.078303 10.953576 102 H 1.502827 13.281570 9.397634 103 H 3.006963 14.210451 9.711768 104 H 2.018353 11.395372 4.134977 105 H 2.233406 12.665605 2.882510 106 H 1.465895 13.072233 4.452466 107 H 7.280674 11.307697 0.704195 108 H 8.780417 10.459393 1.205864 109 H 8.285173 11.966698 2.047212 110 H 8.604406 10.547989 12.881159 111 H 7.348423 9.688760 11.926230 112 H 6.866670 10.848733 13.215343 113 H 5.812860 14.940899 11.126004 114 H 4.558690 15.597659 10.025686 115 H 5.593098 16.723380 10.963273 116 H 11.701898 17.428846 9.491166 117 H 12.980449 16.800755 10.582971 118 H 11.523681 17.607986 11.271798 119 H 12.021694 17.766542 3.082031 120 H 12.409775 16.016531 2.910489 121 H 13.376275 17.052595 4.011060 122 H 5.054906 15.462386 3.374940 123 H 6.187112 16.694705 2.708551 124 H 6.055121 16.451779 4.486157 125 H 12.799020 11.761816 0.847568 126 H 11.203088 10.980252 1.070499 127 H 12.587379 10.504625 2.113339 128 H 16.189008 15.380883 3.068179 129 H 16.971572 15.828222 4.622316 130 H 15.230340 16.190141 4.352695 131 H 17.081369 15.648241 9.525535 132 H 17.152604 13.878259 9.803206 133 H 16.529400 14.960773 11.089311 134 H 11.072624 10.763208 12.848070 135 H 10.997785 12.324122 11.963091 136 H 12.197830 12.094412 13.281327 137 H 17.568800 11.869720 10.077320 138 H 18.007895 10.350175 10.923470 139 H 16.367590 11.059090 11.130945 140 H 15.564266 4.847947 9.473982 141 H 14.427873 4.025270 10.598921 142 H 15.865065 4.903390 11.243575 143 H 14.541795 3.539998 4.032310 144 H 15.750866 4.478297 3.100197 145 H 14.001619 4.890558 2.983934 146 H 17.246046 11.538361 3.508143 147 H 17.745902 9.954435 2.801104 148 H 17.558374 10.133699 4.577118 149 H 10.200684 6.959499 0.764456 150 H 10.286265 8.702736 1.181379 151 H 9.176979 7.622409 2.088694 152 H 11.650544 1.990778 2.976185 153 H 11.525849 1.062976 4.508853 154 H 12.774237 2.343409 4.330462 155 H 11.049028 1.883424 11.012180 156 H 11.416969 1.019756 9.477382 157 H 9.830847 1.836944 9.696940 158 H 11.518700 7.869122 11.933250 159 H 10.719887 6.960990 13.267702 160 H 10.140341 8.603061 12.823770 ---------------------------------------------------------------------- Energy is -20.819345518 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.387 4.544 Dihedral: 7 39 9 40 -6.699 -5.496 Dihedral: 40 9 31 10 6.112 5.258 Dihedral: 10 31 23 28 -6.574 -5.341 Dihedral: 28 23 12 14 5.584 4.829 Dihedral: 14 12 6 13 -6.327 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 92 -18979.0017556 -0.0000807 0.002170 0.015078 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614358Ha -20.4319478Ha 1.44E-02 85.6m 1 Ef -18978.607555Ha -20.4251454Ha 1.13E-02 85.7m 2 Ef -18978.615139Ha -20.4327290Ha 2.41E-03 85.7m 3 Ef -18978.614510Ha -20.4320996Ha 1.18E-03 85.8m 4 Ef -18978.614405Ha -20.4319952Ha 7.85E-04 85.8m 5 Ef -18978.614376Ha -20.4319659Ha 5.58E-04 85.9m 6 Ef -18978.614376Ha -20.4319664Ha 9.12E-05 85.9m 7 Ef -18978.614397Ha -20.4319871Ha 3.71E-05 86.0m 8 Ef -18978.614401Ha -20.4319910Ha 1.85E-05 86.0m 9 Ef -18978.614402Ha -20.4319924Ha 1.05E-05 86.1m 10 Ef -18978.614404Ha -20.4319937Ha 5.38E-06 86.1m 11 Ef -18978.614405Ha -20.4319947Ha 2.37E-06 86.2m 12 Ef -18978.614405Ha -20.4319953Ha 1.05E-06 86.2m 13 Ef -18978.614405Ha -20.4319954Ha 6.43E-07 86.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17046Ha -4.638eV Energy of Lowest Unoccupied Molecular Orbital: -0.11282Ha -3.070eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.829232 21.186196 17.687786 0.000041 -0.000471 -0.001007 df S 14.443300 22.750401 21.299627 -0.000201 -0.000304 0.000074 df Au 15.818586 18.594901 8.823069 -0.001345 0.000743 -0.000606 df S 13.166713 18.885034 5.094317 0.000334 -0.000656 0.001045 df Au 18.009254 24.285985 13.239332 0.000127 0.000784 -0.000544 df Au 21.825985 26.715353 16.231983 0.003172 0.007101 0.000327 df Au 13.651696 25.357329 10.214515 -0.005187 0.005526 -0.000707 df Au 14.591891 15.485028 13.217685 -0.000179 -0.001119 -0.000605 df Au 10.636269 17.563273 16.267354 -0.008424 -0.000467 0.000851 df Au 15.974692 11.239919 10.199939 -0.002008 -0.006518 0.000129 df Au 23.284361 22.508088 13.267672 -0.000571 0.000115 -0.000108 df Au 27.393743 20.339384 15.469462 -0.007295 -0.002308 -0.000258 df Au 21.951520 26.914846 10.952823 -0.003013 -0.007301 -0.000628 df Au 27.035335 20.213957 10.194738 0.007439 0.002060 -0.001794 df Au 13.521222 20.985110 13.284895 -0.000008 0.000265 -0.000056 df S 9.046749 15.550257 20.000748 0.000100 0.000140 -0.000221 df S 29.121083 18.868922 6.410104 -0.000654 -0.000131 0.000736 df Au 24.046306 16.928798 13.289279 0.001287 -0.000450 0.000386 df Au 21.898641 19.473624 17.686311 0.000654 0.000084 -0.000289 df S 24.385464 20.604058 21.376836 0.000829 -0.000415 -0.000821 df Au 20.136057 21.716323 8.798889 -0.000421 -0.000347 0.000642 df S 21.897132 23.922384 5.156601 0.000407 -0.000354 0.000009 df Au 24.150745 12.457844 16.323243 0.004121 -0.006665 0.000229 df S 21.315482 31.239028 9.506501 0.000153 0.000753 -0.000207 df S 20.947495 28.965670 20.056234 -0.000222 -0.000367 -0.000699 df Au 19.798953 13.260681 13.317175 0.000260 -0.000202 -0.000002 df S 26.613632 12.112293 20.113671 0.000850 0.000005 -0.000194 df Au 24.285375 12.180574 11.042662 -0.004300 0.006376 0.000023 df S 28.386452 10.655322 9.611752 0.001068 -0.000087 -0.000586 df S 31.479230 18.800945 16.932106 0.000410 -0.000407 0.000192 df Au 15.766201 10.884677 15.475571 0.001584 0.007260 0.000392 df S 12.452835 8.014967 16.841455 -0.000410 -0.000382 -0.000325 df S 13.811672 10.180914 6.358546 -0.000457 0.000875 -0.000043 df S 13.832404 27.718254 6.353852 0.000085 -0.000208 0.000185 df Au 17.836395 15.964910 17.713381 -0.000196 0.000800 0.000196 df S 17.624075 13.150022 21.352073 -0.000246 0.000028 0.001172 df Au 20.756205 16.421764 8.838500 0.000595 -0.000462 -0.000767 df S 21.837984 13.950633 5.127993 0.000550 0.000247 0.000624 df Au 13.447082 25.650189 15.490755 0.004866 -0.004902 0.000641 df Au 10.330778 17.666124 10.995480 0.006719 0.000678 -0.000199 df S 6.994397 14.895743 9.480776 -0.000577 -0.000385 -0.000539 df S 12.678472 29.910056 17.028990 -0.000022 0.001077 0.000174 df Au 10.690706 11.730347 18.491989 -0.000438 0.000047 0.000096 df Au 10.382011 12.516017 7.892289 0.000651 -0.000470 0.000159 df Au 16.795809 29.485112 18.610713 0.000482 -0.000013 -0.000263 df Au 17.575198 29.532577 7.861220 -0.000231 -0.000063 0.000033 df Au 29.083016 15.434854 18.530886 -0.000053 -0.000032 -0.000373 df Au 28.769319 14.745893 7.966573 0.000260 0.000717 0.000037 df Au 20.868092 10.100653 7.168850 0.000259 0.000246 0.000563 df S 19.880572 6.103207 8.913361 0.000056 -0.000465 0.000444 df Au 20.931340 6.535593 13.204375 0.000130 -0.000322 0.000063 df Au 19.807284 9.875139 19.229193 0.000520 -0.000726 -0.001029 df S 22.064500 6.434223 17.489863 0.000552 0.000840 -0.000288 df Au 25.664175 24.985468 7.294849 -0.000426 0.000015 0.000584 df S 29.599130 26.118658 9.101442 0.001344 0.000308 -0.000248 df Au 28.641856 26.784885 13.387878 -0.000136 0.000696 0.001174 df Au 26.202661 24.153668 19.383454 -0.000285 0.000047 -0.000099 df S 28.128129 27.803186 17.668370 0.001349 0.000116 -0.000261 df Au 10.303555 21.658414 7.093560 0.000207 0.000290 0.000604 df S 7.276583 24.479754 8.779061 -0.000402 -0.000046 0.000680 df Au 7.081203 23.366797 13.059020 -0.000181 0.000492 -0.000621 df Au 10.537894 22.534422 19.139134 -0.000511 -0.000490 -0.000513 df S 6.450976 22.378709 17.335899 -0.000120 -0.000504 -0.000418 df Au 18.892469 18.871603 13.259683 0.000049 -0.000510 0.000597 df C 5.447972 16.280992 6.702738 -0.000413 0.000332 0.000185 df C 12.909450 6.835499 6.657549 -0.000096 -0.000771 -0.000299 df C 5.604875 15.393486 19.573680 -0.000430 0.000033 0.000307 df C 13.592079 6.172593 19.552462 -0.000017 -0.000380 -0.000210 df C 4.700548 25.064578 18.666898 0.000390 -0.000198 0.000093 df C 4.201588 23.535493 7.482084 0.000445 -0.000220 -0.000116 df C 14.987541 20.898087 2.931679 -0.000110 -0.000437 -0.000205 df C 14.371381 20.071340 23.501018 0.000102 0.000689 0.000013 df C 10.509506 29.778944 19.734556 -0.000499 0.000210 0.000156 df C 22.493336 32.064684 19.772911 0.000234 0.000569 0.000321 df C 23.388794 31.874349 6.799340 0.000084 0.000289 0.000082 df C 11.379232 30.162250 6.628413 -0.000285 0.000346 -0.000099 df C 22.879140 21.403657 2.982970 0.000257 0.000155 -0.000469 df C 30.317274 29.268116 7.842786 -0.000222 -0.000086 -0.000161 df C 31.356368 27.955244 18.912166 -0.000647 -0.000254 -0.000195 df C 22.027209 21.935294 23.552001 0.000287 -0.000562 -0.000146 df C 32.496504 20.603866 19.718276 0.000648 0.000483 0.000276 df C 28.523338 9.232690 19.767989 -0.000223 -0.000394 0.000258 df C 27.966227 8.560682 6.879940 -0.000075 -0.000440 0.000182 df C 32.460036 19.743065 6.804120 0.000231 0.000022 -0.000362 df C 19.171260 14.531936 2.981551 0.000411 0.000218 0.000088 df C 22.222060 3.854084 7.685667 0.000002 -0.000253 -0.000118 df C 20.594936 3.547407 18.754411 0.000029 -0.000366 0.000027 df C 19.976844 14.494982 23.516739 -0.000478 -0.000182 0.000011 df H 4.536973 14.752430 5.640380 0.000302 -0.000042 0.000549 df H 6.806935 17.283220 5.506706 -0.000098 -0.000325 0.000397 df H 4.007210 17.602074 7.391912 0.000077 0.000626 0.000034 df H 12.023207 6.459245 8.488115 0.000196 -0.000214 -0.000267 df H 14.635739 5.702402 6.471326 -0.000034 -0.000401 0.000360 df H 11.584590 6.415854 5.118756 -0.000196 0.000701 0.000044 df H 4.839831 14.150057 21.045158 0.000287 -0.000066 -0.000242 df H 5.111075 14.668741 17.701364 -0.000008 0.000142 0.000568 df H 4.872950 17.319348 19.793999 0.000239 -0.000183 -0.000175 df H 14.756598 4.636484 18.792092 0.000356 0.000181 -0.000126 df H 11.959165 5.376737 20.551298 0.000481 -0.000237 0.000066 df H 14.724104 7.335862 20.834821 -0.000270 -0.000051 -0.000425 df H 4.485034 24.720979 20.700557 -0.000235 -0.000204 0.000281 df H 2.838127 25.102349 17.757668 0.000243 -0.000272 -0.000182 df H 5.679065 26.858042 18.349967 0.000159 0.000715 0.000350 df H 3.808008 21.534403 7.815245 -0.000320 -0.000421 -0.000389 df H 4.217492 23.929410 5.445914 -0.000341 0.000326 -0.000043 df H 2.764351 24.702644 8.412055 0.000904 -0.000158 0.000227 df H 13.769681 21.383529 1.323320 -0.000169 -0.000448 -0.000301 df H 16.595204 19.767600 2.273251 0.000114 -0.000240 -0.000056 df H 15.669197 22.618239 3.861084 0.000240 0.000123 -0.000073 df H 16.261030 19.927883 24.344546 0.000237 -0.000146 0.000210 df H 13.890696 18.300461 22.543329 0.000282 0.000054 0.000041 df H 12.978495 20.489527 24.980292 -0.000129 0.000495 0.000334 df H 10.981060 28.232679 21.026925 -0.000170 0.000057 -0.000215 df H 8.613808 29.478761 18.954349 0.000062 -0.000528 -0.000469 df H 10.578403 31.601956 20.721238 -0.000302 -0.000016 -0.000125 df H 22.117685 32.937681 17.935552 0.000201 0.000205 0.000392 df H 24.529838 31.748690 19.995038 -0.000100 0.000014 0.000046 df H 21.775436 33.271788 21.298680 -0.000274 0.000188 -0.000113 df H 22.710478 33.570985 5.819592 0.000650 -0.000070 -0.000056 df H 23.456401 30.266942 5.499259 -0.000079 0.000327 0.000287 df H 25.276871 32.229201 7.572599 -0.000254 -0.000441 0.000508 df H 9.551194 29.220569 6.375064 0.000426 0.000108 0.000197 df H 11.693016 31.547802 5.118906 0.000035 -0.000135 0.000303 df H 11.436542 31.092597 8.474640 -0.000247 0.000069 -0.000356 df H 24.181358 22.216350 1.592133 -0.000454 -0.000001 0.000268 df H 21.168334 20.736967 2.025839 0.000858 0.000435 0.000313 df H 23.786888 19.841523 3.986211 -0.000721 0.000740 -0.000431 df H 30.593739 29.075337 5.797524 0.000036 -0.000463 0.000143 df H 32.072164 29.913410 8.735666 -0.000561 -0.000665 0.000065 df H 28.786455 30.601137 8.229552 -0.000460 -0.000038 -0.000331 df H 32.283848 29.569310 18.003085 -0.000841 -0.000797 -0.000151 df H 32.419679 26.227769 18.523839 0.000264 0.000419 0.000500 df H 31.237437 28.268803 20.956474 0.000036 0.000023 -0.000612 df H 20.920944 20.340894 24.284204 -0.000218 -0.000541 0.000143 df H 20.772648 23.289127 22.610812 -0.000682 0.000291 0.000384 df H 23.037365 22.864445 25.107385 0.000241 0.000051 0.000057 df H 33.205587 22.429740 19.045147 -0.000552 0.000396 -0.000044 df H 34.025458 19.556485 20.646871 -0.000146 0.000177 -0.000207 df H 30.929335 20.906924 21.033285 0.000342 -0.000405 -0.000434 df H 29.414372 9.156144 17.904120 -0.000085 0.000471 0.000555 df H 27.263440 7.605380 20.024778 0.000130 -0.000577 0.000165 df H 29.975841 9.265551 21.247834 -0.000026 0.000465 -0.000301 df H 27.482766 6.685348 7.616230 -0.000312 0.000062 -0.000019 df H 29.763748 8.462935 5.853779 -0.000452 0.000082 0.000538 df H 26.459052 9.235818 5.635708 0.000509 0.000240 0.000609 df H 32.590546 21.803895 6.628296 0.000139 -0.000350 0.000391 df H 33.533222 18.811771 5.295040 -0.000233 -0.000378 0.000316 df H 33.182661 19.156311 8.650274 0.000111 0.000316 -0.000594 df H 19.262587 13.150791 1.436396 0.000277 -0.000129 -0.000172 df H 19.433291 16.445481 2.228141 -0.000064 0.000433 0.000284 df H 17.340033 14.409505 3.943069 -0.000908 0.000602 -0.000561 df H 22.021119 3.764368 5.624114 0.000496 -0.000280 0.000037 df H 21.784312 2.005776 8.516955 -0.000712 0.000397 -0.000017 df H 24.145087 4.422899 8.183825 -0.000050 0.000267 -0.000183 df H 20.874103 3.557566 20.809556 -0.000277 0.000219 0.000218 df H 21.577054 1.924237 17.913282 0.000683 -0.000325 -0.000147 df H 18.574289 3.466046 18.320594 -0.000748 -0.000065 0.000479 df H 21.772214 14.877588 22.559767 0.000170 0.000236 -0.000163 df H 20.264347 13.159913 25.078845 -0.000172 -0.000339 0.000243 df H 19.166171 16.262332 24.238031 -0.000500 0.000308 -0.000282 df binding energy -20.8195424Ha -566.52881eV -13064.721kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.1914388Ha Electrostatic = -2.8903158Ha Exchange-correlation = 7.3438369Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3875469Ha ===================== Total DFT-D energy = -18979.0019524Ha Total Energy Binding E Time Iter Ef -18979.001952Ha -20.8195424Ha 86.5m 15 Df binding energy extrapolated to T=0K -20.8195424 Ha -566.52881 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 93 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.905646 11.211252 9.359973 2 S 7.643065 12.038994 11.271277 3 Au 8.370835 9.839998 4.668967 4 S 6.967525 9.993529 2.695796 5 Au 9.530087 12.851590 7.005953 6 Au 11.549814 14.137156 8.589596 7 Au 7.224167 13.418521 5.405289 8 Au 7.721696 8.194324 6.994497 9 Au 5.628471 9.294084 8.608313 10 Au 8.453443 5.947909 5.397575 11 Au 12.321553 11.910767 7.020950 12 Au 14.496145 10.763139 8.186087 13 Au 11.616244 14.242723 5.795984 14 Au 14.306483 10.696766 5.394823 15 Au 7.155123 11.104842 7.030064 16 S 4.787333 8.228842 10.583940 17 S 15.410213 9.985004 3.392081 18 Au 12.724757 8.958334 7.032384 19 Au 11.588262 10.304998 9.359193 20 S 12.904232 10.903198 11.312134 21 Au 10.655542 11.491783 4.656172 22 S 11.587463 12.659180 2.728756 23 Au 12.780024 6.592407 8.637888 24 S 11.279667 16.530982 5.030624 25 S 11.084937 15.327973 10.613302 26 Au 10.477155 7.017250 7.047146 27 S 14.083328 6.409549 10.643696 28 Au 12.851267 6.445682 5.843525 29 S 15.021464 5.638554 5.086320 30 S 16.658091 9.949032 8.960084 31 Au 8.343115 5.759923 8.189320 32 S 6.589757 4.241338 8.912114 33 S 7.308822 5.387508 3.364797 34 S 7.319793 14.667868 3.362314 35 Au 9.438614 8.448266 9.373518 36 S 9.326259 6.958692 11.299030 37 Au 10.983711 8.690023 4.677133 38 S 11.556163 7.382357 2.713617 39 Au 7.115890 13.573495 8.197355 40 Au 5.466812 9.348510 5.818557 41 S 3.701276 7.882487 5.017011 42 S 6.709159 15.827720 9.011353 43 Au 5.657278 6.207432 9.785539 44 Au 5.493924 6.623191 4.176420 45 Au 8.887959 15.602849 9.848365 46 Au 9.300394 15.627967 4.159979 47 Au 15.390069 8.167773 9.806122 48 Au 15.224068 7.803190 4.215729 49 Au 11.042919 5.345036 3.793592 50 S 10.520345 3.229678 4.716748 51 Au 11.076388 3.458487 6.987454 52 Au 10.481563 5.225699 10.175651 53 S 11.676031 3.404844 9.255237 54 Au 13.580896 13.221740 3.860268 55 S 15.663185 13.821398 4.816276 56 Au 15.156618 14.173951 7.084560 57 Au 13.865851 12.781570 10.257282 58 S 14.884765 14.712812 9.349699 59 Au 5.452407 11.461139 3.753750 60 S 3.850602 12.954128 4.645679 61 Au 3.747211 12.365177 6.910536 62 Au 5.576413 11.924703 10.127994 63 S 3.413710 11.842303 9.173763 64 Au 9.997464 9.986422 7.016722 65 C 2.882942 8.615530 3.546936 66 C 6.831387 3.617191 3.523023 67 C 2.965972 8.145882 10.357945 68 C 7.192619 3.266396 10.346717 69 C 2.487423 13.263603 9.878097 70 C 2.223385 12.454446 3.959349 71 C 7.931065 11.058791 1.551378 72 C 7.605007 10.621296 12.436203 73 C 5.561391 15.758339 10.443078 74 C 11.902961 16.967900 10.463374 75 C 12.376817 16.867179 3.598056 76 C 6.021630 15.961175 3.507605 77 C 12.107119 11.326328 1.578520 78 C 16.043210 15.488020 4.150224 79 C 16.593076 14.793278 10.007887 80 C 11.656297 11.607658 12.463182 81 C 17.196409 10.903096 10.434462 82 C 15.093901 4.885729 10.460769 83 C 14.799090 4.530118 3.640708 84 C 17.177111 10.447580 3.600585 85 C 10.144994 7.689969 1.577769 86 C 11.759407 2.039494 4.067080 87 C 10.898371 1.877207 9.924407 88 C 10.571290 7.670414 12.444523 89 H 2.400863 7.806650 2.984761 90 H 3.602075 9.145886 2.914023 91 H 2.120524 9.314616 3.911632 92 H 6.362407 3.418086 4.491717 93 H 7.744900 3.017581 3.424478 94 H 6.130301 3.395124 2.708729 95 H 2.561128 7.487888 11.136618 96 H 2.704664 7.762363 9.367159 97 H 2.578654 9.165004 10.474533 98 H 7.808855 2.453522 9.944347 99 H 6.328517 2.845246 10.875278 100 H 7.791660 3.881971 11.025313 101 H 2.373378 13.081779 10.954263 102 H 1.501872 13.283591 9.396953 103 H 3.005232 14.212664 9.710384 104 H 2.015111 11.395515 4.135650 105 H 2.231800 12.662898 2.881853 106 H 1.462831 13.072076 4.451468 107 H 7.286602 11.315676 0.700271 108 H 8.781804 10.460564 1.202952 109 H 8.291782 11.969057 2.043197 110 H 8.604966 10.545382 12.882579 111 H 7.350640 9.684187 11.929416 112 H 6.867924 10.842591 13.219001 113 H 5.810927 14.940091 11.126969 114 H 4.558231 15.599488 10.030210 115 H 5.597850 16.723035 10.965207 116 H 11.704175 17.429870 9.491085 117 H 12.980631 16.800683 10.580918 118 H 11.523065 17.606672 11.270776 119 H 12.017867 17.765000 3.079595 120 H 12.412593 16.016576 2.910083 121 H 13.375944 17.054959 4.007247 122 H 5.054274 15.462859 3.373539 123 H 6.187678 16.694378 2.708808 124 H 6.051957 16.453494 4.484586 125 H 12.796224 11.756386 0.842520 126 H 11.201800 10.973530 1.072028 127 H 12.587479 10.499682 2.109412 128 H 16.189509 15.386006 3.067918 129 H 16.971859 15.829495 4.622715 130 H 15.233136 16.193424 4.354891 131 H 17.083877 15.647405 9.526822 132 H 17.155755 13.879138 9.802393 133 H 16.530140 14.959206 11.089689 134 H 11.070887 10.763937 12.850647 135 H 10.992412 12.324075 11.965126 136 H 12.190848 12.099343 13.286256 137 H 17.571640 11.869307 10.078258 138 H 18.005497 10.348846 10.925854 139 H 16.367099 11.063468 11.130335 140 H 15.565415 4.845223 9.474452 141 H 14.427191 4.024594 10.596656 142 H 15.862532 4.903118 11.243869 143 H 14.543253 3.537734 4.030336 144 H 15.750297 4.478392 3.097687 145 H 14.001527 4.887384 2.982288 146 H 17.246174 11.538124 3.507543 147 H 17.745017 9.954761 2.802014 148 H 17.559508 10.137083 4.577528 149 H 10.193322 6.959099 0.760108 150 H 10.283655 8.702574 1.179081 151 H 9.175950 7.625182 2.086582 152 H 11.653074 1.992018 2.976153 153 H 11.527761 1.061411 4.506979 154 H 12.777030 2.340498 4.330694 155 H 11.046100 1.882583 11.011943 156 H 11.418085 1.018262 9.479300 157 H 9.829091 1.834153 9.694841 158 H 11.521359 7.872880 11.938114 159 H 10.723431 6.963926 13.271153 160 H 10.142301 8.605656 12.826214 ---------------------------------------------------------------------- Energy is -20.819542355 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.413 4.544 Dihedral: 7 39 9 40 -6.654 -5.496 Dihedral: 40 9 31 10 6.096 5.258 Dihedral: 10 31 23 28 -6.604 -5.341 Dihedral: 28 23 12 14 5.576 4.829 Dihedral: 14 12 6 13 -6.285 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 93 -18979.0019524 -0.0001968 0.002364 0.021811 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614523Ha -20.4321125Ha 1.44E-02 86.6m 1 Ef -18978.607766Ha -20.4253561Ha 1.13E-02 86.6m 2 Ef -18978.615355Ha -20.4329451Ha 2.42E-03 86.7m 3 Ef -18978.614731Ha -20.4323209Ha 1.19E-03 86.7m 4 Ef -18978.614625Ha -20.4322153Ha 8.03E-04 86.8m 5 Ef -18978.614594Ha -20.4321837Ha 5.66E-04 86.8m 6 Ef -18978.614592Ha -20.4321821Ha 9.11E-05 86.9m 7 Ef -18978.614613Ha -20.4322028Ha 3.71E-05 86.9m 8 Ef -18978.614617Ha -20.4322066Ha 1.85E-05 87.0m 9 Ef -18978.614618Ha -20.4322080Ha 1.04E-05 87.0m 10 Ef -18978.614620Ha -20.4322095Ha 4.67E-06 87.1m 11 Ef -18978.614620Ha -20.4322104Ha 2.17E-06 87.1m 12 Ef -18978.614621Ha -20.4322110Ha 9.65E-07 87.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17053Ha -4.640eV Energy of Lowest Unoccupied Molecular Orbital: -0.11278Ha -3.069eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.829717 21.186003 17.692023 0.000391 -0.000545 -0.000943 df S 14.439139 22.744397 21.303909 -0.000242 0.000282 -0.000403 df Au 15.821732 18.590979 8.819678 -0.001249 0.000382 -0.000480 df S 13.168607 18.896673 5.089381 0.000144 -0.000824 0.001193 df Au 18.008092 24.283240 13.240104 -0.000054 0.000613 -0.000426 df Au 21.828803 26.708167 16.232550 0.003268 0.006828 0.000159 df Au 13.650820 25.348853 10.215950 -0.005133 0.005263 -0.000579 df Au 14.598334 15.485448 13.216964 0.000193 -0.001124 -0.000737 df Au 10.641127 17.566836 16.269820 -0.008362 -0.000311 0.001017 df Au 15.981645 11.242511 10.202645 -0.001717 -0.006237 0.000561 df Au 23.285510 22.507701 13.274733 -0.000369 0.000076 0.000118 df Au 27.394827 20.340971 15.474272 -0.007070 -0.002179 -0.000144 df Au 21.954599 26.913997 10.951848 -0.002976 -0.006922 -0.000759 df Au 27.030026 20.219687 10.198041 0.007223 0.002170 -0.001764 df Au 13.521125 20.981370 13.283685 -0.000188 0.000129 -0.000215 df S 9.046288 15.550414 20.000480 0.000311 0.000118 -0.000033 df S 29.119489 18.871260 6.416316 -0.000826 0.000110 0.000794 df Au 24.039073 16.932815 13.288914 0.000905 -0.000500 0.000307 df Au 21.890914 19.474348 17.691983 -0.000054 -0.000064 -0.000590 df S 24.383928 20.611383 21.385410 0.001220 -0.000738 -0.000621 df Au 20.143949 21.720180 8.793151 -0.000042 -0.000036 -0.000010 df S 21.901750 23.915059 5.152957 0.000236 -0.000447 0.000456 df Au 24.143491 12.460769 16.318687 0.003814 -0.006538 -0.000045 df S 21.317847 31.233940 9.503978 -0.000239 0.000390 0.000046 df S 20.946778 28.964346 20.054495 -0.000308 -0.000527 -0.000528 df Au 19.796888 13.272321 13.312541 0.000086 -0.000045 -0.000139 df S 26.610844 12.112347 20.110530 0.000406 0.000263 0.000240 df Au 24.278259 12.181942 11.037141 -0.004437 0.006299 0.000056 df S 28.380214 10.653573 9.608974 0.001064 0.000170 -0.000239 df S 31.479333 18.804148 16.933150 0.000316 -0.000463 -0.000129 df Au 15.776626 10.883069 15.476389 0.001907 0.007390 0.000151 df S 12.457914 8.016037 16.846479 -0.000712 -0.000345 -0.000443 df S 13.813837 10.180725 6.361430 -0.000313 0.001005 -0.000165 df S 13.832147 27.717438 6.358057 0.000184 -0.000318 0.000172 df Au 17.838596 15.963204 17.716782 -0.000023 0.000891 0.000122 df S 17.630256 13.148500 21.356874 -0.000795 -0.000403 0.000693 df Au 20.756591 16.425247 8.833753 0.000455 -0.000310 -0.000574 df S 21.832701 13.946774 5.121072 0.000713 0.000245 0.000755 df Au 13.444511 25.646113 15.493693 0.004825 -0.004627 0.000728 df Au 10.335753 17.664528 10.991038 0.006716 0.000694 -0.000336 df S 6.996471 14.898448 9.480398 -0.000298 -0.000398 -0.000036 df S 12.677063 29.903783 17.030241 0.000362 0.000906 -0.000133 df Au 10.694344 11.730997 18.494578 -0.000418 -0.000002 0.000100 df Au 10.382996 12.517108 7.890536 0.000582 -0.000484 0.000080 df Au 16.793352 29.481798 18.611185 0.000217 0.000000 -0.000279 df Au 17.577691 29.530292 7.861079 0.000033 0.000026 0.000086 df Au 29.083128 15.436209 18.529472 0.000124 0.000064 -0.000441 df Au 28.767167 14.743790 7.964887 0.000305 0.000494 -0.000003 df Au 20.864617 10.095211 7.161177 0.000229 0.000090 0.000491 df S 19.881932 6.099011 8.911411 0.000081 -0.000707 0.000209 df Au 20.929441 6.536439 13.204394 0.000127 -0.000219 0.000119 df Au 19.812208 9.871959 19.235118 0.000539 -0.000796 -0.001022 df S 22.062448 6.429521 17.490595 0.000470 0.000545 -0.000180 df Au 25.668413 24.983272 7.288735 -0.000526 -0.000109 0.000479 df S 29.601384 26.123624 9.099500 0.001541 0.000712 -0.000211 df Au 28.641619 26.784019 13.387176 -0.000211 0.000522 0.001088 df Au 26.204400 24.160921 19.388430 -0.000083 0.000277 -0.000148 df S 28.133592 27.807604 17.669044 0.001625 0.000367 -0.000072 df Au 10.300221 21.664848 7.089661 0.000051 0.000292 0.000633 df S 7.270739 24.483396 8.776076 -0.000467 0.000129 0.000352 df Au 7.082236 23.367717 13.058341 -0.000072 0.000431 -0.000672 df Au 10.533072 22.532667 19.146669 -0.000513 -0.000472 -0.000398 df S 6.448306 22.381322 17.338248 -0.000230 -0.000494 -0.000151 df Au 18.891426 18.874992 13.260806 -0.000009 -0.000608 0.000851 df C 5.447477 16.282165 6.699138 -0.000784 0.000567 -0.000229 df C 12.907015 6.834974 6.658265 -0.000261 -0.000832 -0.000262 df C 5.603093 15.392363 19.572342 -0.000688 -0.000095 0.000297 df C 13.592783 6.170378 19.559204 -0.000040 -0.000474 0.000077 df C 4.700970 25.069284 18.666585 0.000551 -0.000749 -0.000028 df C 4.197527 23.533199 7.482047 0.000943 0.000112 0.000067 df C 14.996536 20.908045 2.927342 0.000001 -0.000200 -0.000409 df C 14.371769 20.059077 23.505146 0.000182 -0.000153 0.000602 df C 10.510478 29.777615 19.740185 -0.000501 0.000277 0.000365 df C 22.492796 32.064953 19.771199 0.000282 0.000866 0.000340 df C 23.389165 31.873843 6.793581 0.000152 0.000400 -0.000195 df C 11.378394 30.163333 6.627182 -0.000344 0.000539 -0.000094 df C 22.880324 21.393939 2.979867 0.000232 0.000974 -0.000478 df C 30.315732 29.271981 7.843176 -0.000330 -0.000997 -0.000092 df C 31.360035 27.951954 18.912676 -0.001410 -0.000190 -0.000306 df C 22.017478 21.941783 23.557329 0.000075 -0.000297 0.000156 df C 32.495227 20.606577 19.722414 0.000682 0.000547 0.000585 df C 28.525512 9.231058 19.766037 0.000165 -0.001157 0.000091 df C 27.965021 8.557257 6.874634 -0.000107 -0.000651 0.000030 df C 32.461197 19.742629 6.805262 0.000780 0.000001 -0.000322 df C 19.163686 14.531800 2.976242 0.000486 -0.000048 -0.000103 df C 22.226817 3.855410 7.687426 -0.000839 0.000463 0.000371 df C 20.589781 3.545781 18.752948 0.000372 0.000132 -0.000327 df C 19.984707 14.501612 23.523038 0.000104 0.000378 0.000543 df H 4.538501 14.753543 5.635415 0.000370 0.000008 0.000436 df H 6.806526 17.284565 5.504814 -0.000322 -0.000443 0.000572 df H 4.008456 17.603797 7.388490 0.000339 0.000573 -0.000033 df H 12.024606 6.455200 8.490288 0.000178 -0.000323 -0.000203 df H 14.632782 5.701600 6.466438 0.000024 -0.000393 0.000346 df H 11.579243 6.417892 5.120823 -0.000274 0.000619 -0.000056 df H 4.840816 14.145519 21.041589 0.000393 0.000008 -0.000343 df H 5.106060 14.673262 17.699191 -0.000171 0.000308 0.000722 df H 4.869974 17.317076 19.796093 0.000216 -0.000299 -0.000310 df H 14.752341 4.630200 18.798892 0.000473 0.000173 -0.000130 df H 11.957204 5.381616 20.559043 0.000452 -0.000206 0.000059 df H 14.730509 7.329316 20.840212 -0.000247 -0.000181 -0.000453 df H 4.485449 24.729006 20.701747 -0.000173 -0.000175 0.000606 df H 2.838338 25.112428 17.755919 0.000017 -0.000091 -0.000369 df H 5.680976 26.862936 18.349113 0.000186 0.001009 0.000327 df H 3.805067 21.530803 7.815035 -0.000508 -0.000715 -0.000453 df H 4.213546 23.922805 5.444391 -0.000265 0.000213 -0.000281 df H 2.755305 24.696843 8.410932 0.000555 -0.000105 0.000417 df H 13.782925 21.405339 1.319369 -0.000048 -0.000263 -0.000373 df H 16.598483 19.769809 2.267859 0.000167 -0.000327 -0.000030 df H 15.687347 22.622859 3.858800 0.000194 0.000054 -0.000275 df H 16.261789 19.919188 24.344465 -0.000219 -0.000100 0.000008 df H 13.892858 18.289492 22.546785 0.000397 0.000329 0.000300 df H 12.981330 20.474631 24.986157 0.000115 0.000387 0.000168 df H 10.976473 28.227481 21.029309 -0.000370 0.000120 -0.000325 df H 8.611945 29.483388 18.964704 0.000041 -0.000663 -0.000321 df H 10.587650 31.598829 20.729521 -0.000298 -0.000016 -0.000094 df H 22.122189 32.938779 17.933720 0.000431 0.000228 0.000561 df H 24.529072 31.749928 19.994417 -0.000162 0.000078 -0.000141 df H 21.770886 33.270492 21.295741 -0.000328 0.000059 -0.000200 df H 22.702962 33.565682 5.811039 0.000602 -0.000005 -0.000074 df H 23.464151 30.263522 5.497988 0.000094 0.000422 0.000447 df H 25.277311 32.235079 7.563638 -0.000190 -0.000584 0.000367 df H 9.550460 29.222401 6.368415 0.000309 0.000070 0.000180 df H 11.697283 31.549591 5.119690 0.000021 -0.000116 0.000414 df H 11.430779 31.094295 8.472891 -0.000293 0.000128 -0.000520 df H 24.175643 22.206249 1.580861 -0.000199 0.000107 0.000033 df H 21.165537 20.718443 2.032538 0.000426 0.000073 0.000132 df H 23.794720 19.831562 3.981692 -0.000489 0.000018 -0.000145 df H 30.593318 29.086751 5.796603 0.000104 -0.000276 -0.000113 df H 32.069027 29.921688 8.737129 -0.000556 -0.000449 0.000138 df H 28.786116 30.606796 8.232220 -0.000439 0.000222 -0.000263 df H 32.293646 29.564013 18.004370 -0.000619 -0.000705 -0.000304 df H 32.424060 26.223376 18.523070 0.000666 0.000118 0.000344 df H 31.240782 28.264755 20.958109 -0.000058 0.000072 -0.000262 df H 20.917788 20.342194 24.289225 -0.000261 -0.000741 0.000104 df H 20.757784 23.286525 22.609377 -0.000799 0.000319 0.000279 df H 23.020507 22.878677 25.113346 0.000264 0.000157 0.000248 df H 33.212174 22.429010 19.047889 -0.000585 0.000430 -0.000101 df H 34.018720 19.554371 20.654554 -0.000098 0.000128 -0.000241 df H 30.925463 20.918099 21.032449 0.000292 -0.000287 -0.000424 df H 29.421438 9.153982 17.905192 -0.000155 0.000296 0.000746 df H 27.263950 7.605915 20.017931 0.000347 -0.000183 0.000037 df H 29.971967 9.265196 21.251341 -0.000074 0.000522 -0.000308 df H 27.482838 6.681374 7.610453 -0.000354 0.000030 -0.000014 df H 29.762544 8.461837 5.847467 -0.000394 0.000047 0.000342 df H 26.457841 9.231348 5.629991 0.000570 0.000224 0.000591 df H 32.590748 21.801980 6.623175 0.000071 -0.000696 0.000392 df H 33.532195 18.808411 5.297240 -0.000305 -0.000214 0.000389 df H 33.183105 19.162142 8.652710 -0.000027 0.000475 -0.000794 df H 19.240999 13.149189 1.431010 0.000072 -0.000247 -0.000412 df H 19.428048 16.445498 2.222578 -0.000192 0.000666 0.000353 df H 17.335686 14.419618 3.944527 -0.000779 0.000742 -0.000555 df H 22.032262 3.770384 5.623238 0.000460 -0.000250 -0.000534 df H 21.789689 2.001982 8.511549 -0.000654 -0.000076 0.000141 df H 24.152970 4.418162 8.190158 0.000731 0.000201 -0.000104 df H 20.861695 3.557791 20.810377 -0.000151 0.000147 0.000619 df H 21.578176 1.921333 17.919925 0.000880 -0.000500 -0.000147 df H 18.569345 3.461166 18.311034 -0.001321 -0.000064 0.000364 df H 21.779206 14.883617 22.566773 -0.000129 0.000221 0.000148 df H 20.272952 13.168248 25.085580 -0.000126 -0.000227 0.000059 df H 19.173655 16.269180 24.240430 -0.000261 0.000126 -0.000370 df binding energy -20.8198753Ha -566.53787eV -13064.930kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2112979Ha Electrostatic = -2.8667920Ha Exchange-correlation = 7.3399566Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3876643Ha ===================== Total DFT-D energy = -18979.0022854Ha Total Energy Binding E Time Iter Ef -18979.002285Ha -20.8198753Ha 87.4m 14 Df binding energy extrapolated to T=0K -20.8198753 Ha -566.53787 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 94 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.905903 11.211150 9.362215 2 S 7.640863 12.035816 11.273543 3 Au 8.372500 9.837923 4.667173 4 S 6.968527 9.999689 2.693185 5 Au 9.529472 12.850137 7.006361 6 Au 11.551305 14.133353 8.589895 7 Au 7.223703 13.414036 5.406048 8 Au 7.725106 8.194546 6.994116 9 Au 5.631042 9.295969 8.609618 10 Au 8.457122 5.949280 5.399007 11 Au 12.322161 11.910562 7.024686 12 Au 14.496718 10.763978 8.188632 13 Au 11.617873 14.242274 5.795469 14 Au 14.303674 10.699798 5.396571 15 Au 7.155071 11.102863 7.029424 16 S 4.787089 8.228925 10.583798 17 S 15.409370 9.986241 3.395368 18 Au 12.720930 8.960460 7.032191 19 Au 11.584173 10.305381 9.362194 20 S 12.903419 10.907074 11.316672 21 Au 10.659719 11.493824 4.653135 22 S 11.589907 12.655304 2.726828 23 Au 12.776185 6.593955 8.635477 24 S 11.280919 16.528289 5.029289 25 S 11.084558 15.327272 10.612382 26 Au 10.476062 7.023410 7.044693 27 S 14.081852 6.409578 10.642034 28 Au 12.847501 6.446406 5.840603 29 S 15.018162 5.637628 5.084850 30 S 16.658146 9.950727 8.960637 31 Au 8.348631 5.759072 8.189753 32 S 6.592444 4.241904 8.914773 33 S 7.309968 5.387407 3.366324 34 S 7.319657 14.667436 3.364539 35 Au 9.439778 8.447364 9.375317 36 S 9.329530 6.957886 11.301571 37 Au 10.983915 8.691866 4.674621 38 S 11.553368 7.380315 2.709955 39 Au 7.114529 13.571339 8.198909 40 Au 5.469445 9.347666 5.816207 41 S 3.702373 7.883919 5.016810 42 S 6.708413 15.824401 9.012015 43 Au 5.659203 6.207776 9.786909 44 Au 5.494445 6.623768 4.175492 45 Au 8.886659 15.601096 9.848615 46 Au 9.301713 15.626758 4.159904 47 Au 15.390128 8.168490 9.805375 48 Au 15.222929 7.802078 4.214837 49 Au 11.041080 5.342156 3.789532 50 S 10.521065 3.227458 4.715716 51 Au 11.075383 3.458934 6.987464 52 Au 10.484169 5.224016 10.178786 53 S 11.674945 3.402356 9.255624 54 Au 13.583139 13.220578 3.857033 55 S 15.664378 13.824027 4.815248 56 Au 15.156492 14.173492 7.084188 57 Au 13.866771 12.785409 10.259915 58 S 14.887656 14.715151 9.350055 59 Au 5.450642 11.464544 3.751687 60 S 3.847509 12.956055 4.644099 61 Au 3.747758 12.365663 6.910176 62 Au 5.573862 11.923774 10.131981 63 S 3.412296 11.843686 9.175006 64 Au 9.996912 9.988215 7.017316 65 C 2.882681 8.616150 3.545031 66 C 6.830098 3.616912 3.523402 67 C 2.965029 8.145288 10.357237 68 C 7.192991 3.265223 10.350285 69 C 2.487646 13.266094 9.877931 70 C 2.221236 12.453233 3.959329 71 C 7.935825 11.064061 1.549083 72 C 7.605212 10.614806 12.438387 73 C 5.561905 15.757635 10.446056 74 C 11.902675 16.968042 10.462468 75 C 12.377013 16.866912 3.595008 76 C 6.021187 15.961748 3.506953 77 C 12.107746 11.321185 1.576878 78 C 16.042395 15.490065 4.150430 79 C 16.595016 14.791537 10.008157 80 C 11.651147 11.611092 12.466002 81 C 17.195733 10.904531 10.436652 82 C 15.095051 4.884865 10.459736 83 C 14.798452 4.528305 3.637900 84 C 17.177725 10.447350 3.601190 85 C 10.140986 7.689897 1.574959 86 C 11.761925 2.040195 4.068011 87 C 10.895643 1.876346 9.923633 88 C 10.575452 7.673922 12.447856 89 H 2.401671 7.807239 2.982133 90 H 3.601859 9.146598 2.913022 91 H 2.121184 9.315528 3.909821 92 H 6.363147 3.415945 4.492867 93 H 7.743335 3.017157 3.421892 94 H 6.127471 3.396202 2.709823 95 H 2.561650 7.485486 11.134729 96 H 2.702011 7.764756 9.366008 97 H 2.577079 9.163802 10.475641 98 H 7.806602 2.450196 9.947945 99 H 6.327480 2.847829 10.879377 100 H 7.795050 3.878507 11.028165 101 H 2.373597 13.086026 10.954893 102 H 1.501984 13.288925 9.396028 103 H 3.006243 14.215254 9.709932 104 H 2.013554 11.393610 4.135538 105 H 2.229712 12.659403 2.881048 106 H 1.458045 13.069006 4.450873 107 H 7.293610 11.327218 0.698180 108 H 8.783539 10.461733 1.200099 109 H 8.301386 11.971501 2.041989 110 H 8.605368 10.540780 12.882536 111 H 7.351784 9.678382 11.931245 112 H 6.869424 10.834708 13.222105 113 H 5.808499 14.937340 11.128231 114 H 4.557245 15.601937 10.035689 115 H 5.602743 16.721380 10.969590 116 H 11.706558 17.430451 9.490116 117 H 12.980226 16.801338 10.580590 118 H 11.520657 17.605986 11.269221 119 H 12.013890 17.762194 3.075069 120 H 12.416694 16.014766 2.909410 121 H 13.376177 17.058069 4.002505 122 H 5.053886 15.463829 3.370020 123 H 6.189936 16.695325 2.709223 124 H 6.048908 16.454393 4.483661 125 H 12.793199 11.751041 0.836556 126 H 11.200320 10.963728 1.075573 127 H 12.591623 10.494411 2.107021 128 H 16.189287 15.392046 3.067430 129 H 16.970198 15.833876 4.623490 130 H 15.232956 16.196419 4.356303 131 H 17.089061 15.644602 9.527502 132 H 17.158074 13.876813 9.801986 133 H 16.531910 14.957064 11.090554 134 H 11.069217 10.764626 12.853304 135 H 10.984546 12.322698 11.964367 136 H 12.181928 12.106874 13.289410 137 H 17.575126 11.868921 10.079709 138 H 18.001931 10.347727 10.929919 139 H 16.365050 11.069381 11.129893 140 H 15.569155 4.844079 9.475019 141 H 14.427461 4.024877 10.593033 142 H 15.860482 4.902930 11.245725 143 H 14.543291 3.535631 4.027278 144 H 15.749660 4.477811 3.094346 145 H 14.000886 4.885019 2.979263 146 H 17.246281 11.537111 3.504833 147 H 17.744473 9.952983 2.803179 148 H 17.559743 10.140169 4.578817 149 H 10.181898 6.958251 0.757258 150 H 10.280880 8.702583 1.176138 151 H 9.173650 7.630533 2.087354 152 H 11.658971 1.995201 2.975689 153 H 11.530607 1.059403 4.504118 154 H 12.781201 2.337991 4.334045 155 H 11.039533 1.882702 11.012377 156 H 11.418679 1.016726 9.482816 157 H 9.826474 1.831570 9.689782 158 H 11.525060 7.876071 11.941822 159 H 10.727984 6.968337 13.274717 160 H 10.146261 8.609279 12.827483 ---------------------------------------------------------------------- Energy is -20.819875349 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.528 4.544 Dihedral: 7 39 9 40 -6.660 -5.496 Dihedral: 40 9 31 10 6.126 5.258 Dihedral: 10 31 23 28 -6.671 -5.341 Dihedral: 28 23 12 14 5.663 4.829 Dihedral: 14 12 6 13 -6.352 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 94 -18979.0022854 -0.0003330 0.001803 0.014351 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614836Ha -20.4324260Ha 1.44E-02 87.5m 1 Ef -18978.608103Ha -20.4256931Ha 1.13E-02 87.5m 2 Ef -18978.615680Ha -20.4332701Ha 2.42E-03 87.6m 3 Ef -18978.615048Ha -20.4326375Ha 1.18E-03 87.6m 4 Ef -18978.614942Ha -20.4325315Ha 7.87E-04 87.7m 5 Ef -18978.614911Ha -20.4325013Ha 5.55E-04 87.7m 6 Ef -18978.614912Ha -20.4325018Ha 9.09E-05 87.8m 7 Ef -18978.614933Ha -20.4325227Ha 3.70E-05 87.8m 8 Ef -18978.614937Ha -20.4325266Ha 1.84E-05 87.8m 9 Ef -18978.614938Ha -20.4325280Ha 1.04E-05 87.9m 10 Ef -18978.614939Ha -20.4325294Ha 4.86E-06 87.9m 11 Ef -18978.614940Ha -20.4325303Ha 2.23E-06 88.0m 12 Ef -18978.614941Ha -20.4325309Ha 9.86E-07 88.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17061Ha -4.642eV Energy of Lowest Unoccupied Molecular Orbital: -0.11270Ha -3.067eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.829986 21.188419 17.698093 0.000614 -0.000484 -0.000777 df S 14.435224 22.741453 21.309194 -0.000307 0.000706 -0.000839 df Au 15.826203 18.586007 8.814737 -0.000937 0.000007 -0.000183 df S 13.167431 18.907284 5.082253 -0.000105 -0.000669 0.001022 df Au 18.007098 24.280802 13.241473 -0.000268 0.000421 -0.000299 df Au 21.830423 26.698923 16.234435 0.003345 0.006495 -0.000101 df Au 13.651262 25.338998 10.217074 -0.005050 0.004974 -0.000359 df Au 14.605404 15.486745 13.216632 0.000410 -0.000946 -0.000801 df Au 10.649577 17.570029 16.271432 -0.008132 -0.000149 0.000935 df Au 15.988924 11.244101 10.202570 -0.001493 -0.006084 0.000720 df Au 23.286891 22.506671 13.282698 -0.000171 0.000001 0.000301 df Au 27.398093 20.342228 15.479292 -0.006662 -0.002091 -0.000004 df Au 21.958770 26.914569 10.953475 -0.002968 -0.006384 -0.000868 df Au 27.023341 20.224644 10.203690 0.006835 0.002313 -0.001388 df Au 13.522824 20.976278 13.282135 -0.000361 -0.000044 -0.000338 df S 9.045397 15.551758 20.000197 0.000316 0.000043 0.000189 df S 29.119539 18.874630 6.421985 -0.000620 0.000360 0.000654 df Au 24.030190 16.938390 13.288785 0.000499 -0.000497 0.000151 df Au 21.884162 19.475316 17.700870 -0.000593 -0.000187 -0.000733 df S 24.384101 20.619355 21.395752 0.001323 -0.000782 -0.000286 df Au 20.150570 21.724709 8.788639 0.000243 0.000132 -0.000494 df S 21.904154 23.909999 5.148802 -0.000017 -0.000446 0.000871 df Au 24.134602 12.465298 16.315097 0.003567 -0.006403 -0.000203 df S 21.319204 31.227541 9.503202 -0.000572 -0.000063 0.000252 df S 20.946960 28.963244 20.053970 -0.000234 -0.000433 -0.000335 df Au 19.794368 13.286672 13.307252 -0.000072 0.000198 -0.000229 df S 26.606167 12.111454 20.106806 -0.000063 0.000397 0.000529 df Au 24.272768 12.184646 11.032043 -0.004335 0.006155 -0.000008 df S 28.372635 10.653423 9.607340 0.000839 0.000443 0.000162 df S 31.478473 18.805857 16.933870 0.000169 -0.000339 -0.000357 df Au 15.787318 10.880326 15.475907 0.002084 0.007368 0.000064 df S 12.463617 8.019648 16.850614 -0.000877 -0.000245 -0.000443 df S 13.816609 10.178009 6.364143 -0.000071 0.000730 -0.000175 df S 13.830938 27.716916 6.362208 0.000176 -0.000262 0.000156 df Au 17.839541 15.962057 17.720783 0.000073 0.000799 0.000160 df S 17.635561 13.146900 21.359839 -0.001062 -0.000826 0.000081 df Au 20.758166 16.430690 8.827681 0.000258 -0.000004 -0.000269 df S 21.830014 13.941049 5.113292 0.000677 0.000121 0.000667 df Au 13.441187 25.641072 15.494825 0.004810 -0.004309 0.000765 df Au 10.341599 17.660641 10.987778 0.006712 0.000603 -0.000366 df S 6.999979 14.900429 9.480583 0.000059 -0.000308 0.000442 df S 12.676965 29.895558 17.029561 0.000650 0.000624 -0.000329 df Au 10.698334 11.733300 18.496414 -0.000351 -0.000104 0.000071 df Au 10.383584 12.517771 7.888172 0.000311 -0.000342 0.000044 df Au 16.791626 29.478021 18.611391 -0.000103 0.000015 -0.000304 df Au 17.579140 29.527519 7.861774 0.000291 0.000100 0.000137 df Au 29.082310 15.435888 18.528496 0.000284 0.000103 -0.000478 df Au 28.764888 14.742185 7.962973 0.000306 0.000136 -0.000033 df Au 20.862545 10.089576 7.153852 0.000173 -0.000114 0.000463 df S 19.882637 6.096910 8.910342 0.000131 -0.000714 -0.000023 df Au 20.927323 6.538534 13.204773 0.000131 -0.000097 0.000163 df Au 19.815270 9.870166 19.242101 0.000393 -0.000565 -0.000848 df S 22.059762 6.425527 17.491396 0.000233 -0.000021 -0.000079 df Au 25.671658 24.982158 7.281658 -0.000378 -0.000206 0.000438 df S 29.600076 26.126960 9.097623 0.001323 0.001013 0.000017 df Au 28.640162 26.781643 13.384125 -0.000179 0.000270 0.000629 df Au 26.208236 24.166937 19.393928 0.000193 0.000527 -0.000238 df S 28.135470 27.810819 17.668807 0.001356 0.000447 0.000161 df Au 10.295695 21.669046 7.085375 -0.000097 0.000268 0.000658 df S 7.267174 24.486103 8.774100 -0.000402 0.000212 -0.000068 df Au 7.084982 23.367064 13.059490 0.000032 0.000294 -0.000506 df Au 10.529352 22.533214 19.155558 -0.000439 -0.000450 -0.000247 df S 6.447522 22.383713 17.341091 -0.000285 -0.000261 0.000028 df Au 18.890505 18.880078 13.260574 -0.000058 -0.000667 0.000802 df C 5.447367 16.281173 6.697012 -0.000896 0.000577 -0.000434 df C 12.906696 6.834141 6.659945 -0.000343 -0.000574 -0.000235 df C 5.602081 15.393112 19.570276 -0.000639 -0.000193 0.000264 df C 13.591233 6.169308 19.564074 -0.000038 -0.000502 0.000227 df C 4.698382 25.070844 18.665763 0.000480 -0.000884 -0.000017 df C 4.193377 23.534926 7.482481 0.000949 0.000260 0.000159 df C 15.001134 20.915323 2.921041 0.000203 0.000124 -0.000580 df C 14.371710 20.051343 23.510111 0.000162 -0.000742 0.000997 df C 10.513177 29.777559 19.742820 -0.000390 0.000264 0.000408 df C 22.493229 32.063179 19.768687 0.000248 0.000832 0.000328 df C 23.387833 31.874190 6.790251 0.000184 0.000476 -0.000352 df C 11.376745 30.163010 6.627208 -0.000315 0.000484 -0.000090 df C 22.879272 21.386230 2.975565 0.000204 0.001308 -0.000481 df C 30.318409 29.274125 7.844067 -0.000407 -0.001405 -0.000027 df C 31.363010 27.953036 18.913402 -0.001434 -0.000126 -0.000300 df C 22.012356 21.947784 23.564851 -0.000338 0.000125 0.000490 df C 32.494256 20.606824 19.724399 0.000461 0.000430 0.000630 df C 28.525087 9.229450 19.763463 0.000616 -0.001452 -0.000037 df C 27.965490 8.555051 6.870850 -0.000050 -0.000626 0.000011 df C 32.461751 19.744489 6.807669 0.000928 -0.000088 -0.000237 df C 19.160619 14.529107 2.969461 0.000138 -0.000242 -0.000355 df C 22.228061 3.855211 7.688022 -0.001120 0.000792 0.000484 df C 20.588346 3.544182 18.751947 0.000404 0.000209 -0.000361 df C 19.989548 14.505404 23.529551 0.000534 0.000730 0.000988 df H 4.540054 14.752873 5.630597 0.000266 -0.000014 0.000219 df H 6.804664 17.287213 5.504095 -0.000413 -0.000426 0.000617 df H 4.007711 17.600997 7.387711 0.000450 0.000543 -0.000044 df H 12.024786 6.450874 8.491734 0.000139 -0.000422 -0.000164 df H 14.632182 5.701054 6.465339 -0.000038 -0.000311 0.000262 df H 11.579856 6.416024 5.121884 -0.000209 0.000479 -0.000080 df H 4.840862 14.146408 21.040092 0.000418 0.000062 -0.000315 df H 5.101354 14.676194 17.697238 -0.000353 0.000416 0.000733 df H 4.867431 17.317157 19.794922 0.000122 -0.000355 -0.000368 df H 14.747105 4.626064 18.804262 0.000498 0.000184 -0.000104 df H 11.951943 5.385077 20.561303 0.000419 -0.000209 0.000041 df H 14.731780 7.323257 20.846845 -0.000234 -0.000285 -0.000476 df H 4.485825 24.735188 20.701952 -0.000067 -0.000120 0.000614 df H 2.835810 25.114586 17.755316 0.000083 0.000048 -0.000407 df H 5.677913 26.863237 18.344294 0.000056 0.000737 0.000298 df H 3.801390 21.533146 7.818523 -0.000505 -0.000605 -0.000522 df H 4.212570 23.917462 5.443444 -0.000128 0.000073 -0.000347 df H 2.748539 24.698545 8.408178 0.000351 -0.000144 0.000505 df H 13.793490 21.419362 1.311946 0.000291 -0.000184 -0.000180 df H 16.599601 19.772517 2.263536 -0.000042 -0.000193 0.000063 df H 15.695845 22.626399 3.852379 -0.000049 -0.000431 -0.000665 df H 16.262034 19.916113 24.346894 -0.000523 -0.000020 -0.000108 df H 13.895332 18.282464 22.550961 0.000443 0.000514 0.000479 df H 12.983009 20.463084 24.992822 0.000335 0.000255 0.000070 df H 10.974458 28.226511 21.031851 -0.000529 0.000223 -0.000419 df H 8.611683 29.488376 18.973001 0.000050 -0.000708 -0.000152 df H 10.597028 31.598618 20.731971 -0.000341 -0.000019 -0.000061 df H 22.124584 32.939523 17.932193 0.000622 0.000292 0.000634 df H 24.529583 31.749008 19.990046 -0.000245 0.000170 -0.000254 df H 21.771840 33.267046 21.294514 -0.000350 -0.000047 -0.000220 df H 22.694198 33.563431 5.808219 0.000553 0.000083 -0.000087 df H 23.468067 30.263096 5.496138 0.000233 0.000462 0.000549 df H 25.276665 32.240447 7.556366 -0.000122 -0.000662 0.000225 df H 9.548641 29.222533 6.366325 0.000215 0.000074 0.000129 df H 11.697277 31.548348 5.119112 -0.000011 -0.000067 0.000439 df H 11.426568 31.097145 8.471444 -0.000322 0.000232 -0.000579 df H 24.171861 22.195559 1.571603 -0.000079 0.000038 -0.000122 df H 21.162165 20.708258 2.032917 0.000293 -0.000065 0.000038 df H 23.796164 19.822877 3.975758 -0.000357 -0.000307 -0.000096 df H 30.594152 29.096252 5.796120 0.000160 -0.000092 -0.000280 df H 32.072027 29.923585 8.737646 -0.000654 -0.000258 0.000119 df H 28.792735 30.611168 8.238234 -0.000161 0.000125 -0.000223 df H 32.298931 29.566071 18.007696 -0.000420 -0.000607 -0.000428 df H 32.427052 26.224499 18.519528 0.000831 -0.000065 0.000210 df H 31.240934 28.261832 20.960178 -0.000206 0.000114 0.000071 df H 20.916087 20.345396 24.292661 -0.000020 -0.000512 -0.000075 df H 20.752845 23.286280 22.611703 -0.000437 -0.000135 0.000422 df H 23.007682 22.886488 25.123510 0.000020 -0.000023 0.000122 df H 33.218473 22.426440 19.049072 -0.000535 0.000466 -0.000133 df H 34.014997 19.551556 20.658337 0.000054 0.000106 -0.000249 df H 30.924114 20.925995 21.032501 0.000239 -0.000156 -0.000360 df H 29.422238 9.148265 17.903687 -0.000236 0.000066 0.000828 df H 27.261783 7.606434 20.014176 0.000483 0.000075 -0.000040 df H 29.967844 9.263134 21.252192 -0.000114 0.000453 -0.000251 df H 27.487326 6.678062 7.607799 -0.000405 -0.000087 0.000055 df H 29.763256 8.462260 5.841910 -0.000167 -0.000076 0.000041 df H 26.456138 9.224744 5.625654 0.000461 0.000237 0.000466 df H 32.590131 21.803127 6.621772 0.000043 -0.000877 0.000293 df H 33.531007 18.811327 5.297886 -0.000320 -0.000052 0.000309 df H 33.184829 19.166778 8.655319 -0.000090 0.000531 -0.000796 df H 19.228761 13.149290 1.422690 -0.000124 0.000029 -0.000288 df H 19.424294 16.443077 2.218368 -0.000317 0.000449 0.000486 df H 17.337872 14.420233 3.943190 -0.000007 0.000828 -0.000784 df H 22.033307 3.772590 5.623789 0.000409 -0.000182 -0.000506 df H 21.794791 1.999186 8.509061 -0.000446 -0.000185 0.000131 df H 24.155567 4.414322 8.190473 0.000813 -0.000023 -0.000106 df H 20.859281 3.555287 20.808637 -0.000062 0.000078 0.000305 df H 21.578050 1.920528 17.922208 0.000680 -0.000158 0.000109 df H 18.569796 3.458308 18.306379 -0.000956 -0.000010 0.000318 df H 21.782976 14.888612 22.574195 -0.000435 0.000173 0.000404 df H 20.279648 13.173297 25.091787 -0.000063 -0.000014 -0.000112 df H 19.177600 16.271959 24.245922 -0.000035 -0.000064 -0.000404 df binding energy -20.8203001Ha -566.54943eV -13065.196kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2133720Ha Electrostatic = -2.8641415Ha Exchange-correlation = 7.3390603Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3877692Ha ===================== Total DFT-D energy = -18979.0027101Ha Total Energy Binding E Time Iter Ef -18979.002710Ha -20.8203001Ha 88.3m 14 Df binding energy extrapolated to T=0K -20.8203001 Ha -566.54943 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 95 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.906045 11.212428 9.365427 2 S 7.638792 12.034259 11.276340 3 Au 8.374866 9.835291 4.664558 4 S 6.967904 10.005304 2.689412 5 Au 9.528946 12.848847 7.007086 6 Au 11.552162 14.128462 8.590893 7 Au 7.223937 13.408820 5.406643 8 Au 7.728847 8.195232 6.993941 9 Au 5.635514 9.297659 8.610471 10 Au 8.460974 5.950122 5.398968 11 Au 12.322892 11.910017 7.028901 12 Au 14.498447 10.764643 8.191289 13 Au 11.620080 14.242577 5.796329 14 Au 14.300136 10.702420 5.399560 15 Au 7.155970 11.100168 7.028603 16 S 4.786618 8.229636 10.583649 17 S 15.409397 9.988024 3.398368 18 Au 12.716229 8.963410 7.032122 19 Au 11.580600 10.305893 9.366897 20 S 12.903511 10.911293 11.322144 21 Au 10.663222 11.496221 4.650748 22 S 11.591179 12.652626 2.724629 23 Au 12.771481 6.596351 8.633577 24 S 11.281637 16.524903 5.028878 25 S 11.084654 15.326689 10.612104 26 Au 10.474729 7.031004 7.041895 27 S 14.079377 6.409106 10.640063 28 Au 12.844595 6.447837 5.837906 29 S 15.014152 5.637549 5.083985 30 S 16.657691 9.951631 8.961018 31 Au 8.354289 5.757621 8.189497 32 S 6.595462 4.243815 8.916961 33 S 7.311435 5.385970 3.367759 34 S 7.319017 14.667160 3.366736 35 Au 9.440279 8.446757 9.377435 36 S 9.332337 6.957040 11.303140 37 Au 10.984748 8.694747 4.671407 38 S 11.551946 7.377285 2.705838 39 Au 7.112770 13.568671 8.199508 40 Au 5.472539 9.345609 5.814481 41 S 3.704229 7.884967 5.016908 42 S 6.708361 15.820048 9.011655 43 Au 5.661314 6.208995 9.787881 44 Au 5.494756 6.624119 4.174241 45 Au 8.885746 15.599097 9.848724 46 Au 9.302480 15.625290 4.160272 47 Au 15.389696 8.168320 9.804858 48 Au 15.221723 7.801228 4.213824 49 Au 11.039983 5.339174 3.785655 50 S 10.521438 3.226346 4.715150 51 Au 11.074262 3.460043 6.987665 52 Au 10.485789 5.223067 10.182481 53 S 11.673523 3.400243 9.256048 54 Au 13.584857 13.219989 3.853287 55 S 15.663686 13.825792 4.814255 56 Au 15.155721 14.172235 7.082574 57 Au 13.868801 12.788592 10.262825 58 S 14.888650 14.716851 9.349930 59 Au 5.448247 11.466766 3.749419 60 S 3.845623 12.957487 4.643054 61 Au 3.749211 12.365318 6.910784 62 Au 5.571893 11.924063 10.136685 63 S 3.411882 11.844951 9.176510 64 Au 9.996425 9.990907 7.017194 65 C 2.882622 8.615626 3.543906 66 C 6.829929 3.616472 3.524291 67 C 2.964494 8.145684 10.356144 68 C 7.192171 3.264657 10.352862 69 C 2.486277 13.266919 9.877497 70 C 2.219040 12.454146 3.959559 71 C 7.938258 11.067912 1.545748 72 C 7.605182 10.610714 12.441015 73 C 5.563334 15.757606 10.447450 74 C 11.902904 16.967104 10.461138 75 C 12.376308 16.867095 3.593246 76 C 6.020314 15.961578 3.506967 77 C 12.107189 11.317106 1.574601 78 C 16.043811 15.491200 4.150902 79 C 16.596590 14.792110 10.008542 80 C 11.648437 11.614267 12.469982 81 C 17.195220 10.904662 10.437703 82 C 15.094826 4.884015 10.458374 83 C 14.798700 4.527138 3.635897 84 C 17.178019 10.448333 3.602463 85 C 10.139363 7.688472 1.571371 86 C 11.762583 2.040090 4.068326 87 C 10.894884 1.875500 9.923103 88 C 10.578013 7.675929 12.451302 89 H 2.402493 7.806884 2.979584 90 H 3.600873 9.147999 2.912642 91 H 2.120790 9.314046 3.909408 92 H 6.363243 3.413656 4.493632 93 H 7.743017 3.016868 3.421310 94 H 6.127796 3.395214 2.710384 95 H 2.561674 7.485957 11.133937 96 H 2.699520 7.766307 9.364975 97 H 2.575734 9.163845 10.475022 98 H 7.803832 2.448007 9.950787 99 H 6.324696 2.849660 10.880573 100 H 7.795722 3.875301 11.031676 101 H 2.373796 13.089298 10.955001 102 H 1.500646 13.290067 9.395709 103 H 3.004622 14.215413 9.707383 104 H 2.011609 11.394850 4.137384 105 H 2.229196 12.656576 2.880547 106 H 1.454464 13.069907 4.449416 107 H 7.299201 11.334638 0.694252 108 H 8.784131 10.463165 1.197812 109 H 8.305884 11.973375 2.038591 110 H 8.605498 10.539153 12.883821 111 H 7.353093 9.674663 11.933455 112 H 6.870313 10.828598 13.225632 113 H 5.807433 14.936826 11.129576 114 H 4.557106 15.604577 10.040080 115 H 5.607706 16.721269 10.970887 116 H 11.707826 17.430845 9.489308 117 H 12.980496 16.800852 10.578277 118 H 11.521162 17.604163 11.268571 119 H 12.009253 17.761003 3.073577 120 H 12.418766 16.014541 2.908431 121 H 13.375835 17.060910 3.998657 122 H 5.052923 15.463898 3.368914 123 H 6.189932 16.694667 2.708917 124 H 6.046680 16.455900 4.482895 125 H 12.791198 11.745384 0.831656 126 H 11.198535 10.958338 1.075773 127 H 12.592388 10.489815 2.103880 128 H 16.189728 15.397074 3.067174 129 H 16.971786 15.834879 4.623763 130 H 15.236459 16.198732 4.359486 131 H 17.091858 15.645691 9.529262 132 H 17.159657 13.877407 9.800112 133 H 16.531990 14.955518 11.091649 134 H 11.068316 10.766320 12.855123 135 H 10.981933 12.322569 11.965598 136 H 12.175141 12.111008 13.294789 137 H 17.578459 11.867561 10.080335 138 H 17.999961 10.346238 10.931921 139 H 16.364336 11.073560 11.129920 140 H 15.569578 4.841053 9.474223 141 H 14.426314 4.025152 10.591046 142 H 15.858300 4.901840 11.246176 143 H 14.545667 3.533878 4.025874 144 H 15.750037 4.478035 3.091405 145 H 13.999986 4.881524 2.976968 146 H 17.245955 11.537718 3.504091 147 H 17.743845 9.954526 2.803521 148 H 17.560655 10.142622 4.580198 149 H 10.175422 6.958305 0.752855 150 H 10.278894 8.701302 1.173910 151 H 9.174807 7.630859 2.086646 152 H 11.659524 1.996369 2.975981 153 H 11.533307 1.057924 4.502801 154 H 12.782576 2.335958 4.334212 155 H 11.038256 1.881377 11.011456 156 H 11.418613 1.016300 9.484024 157 H 9.826713 1.830058 9.687319 158 H 11.527054 7.878714 11.945749 159 H 10.731528 6.971009 13.278002 160 H 10.148349 8.610750 12.830389 ---------------------------------------------------------------------- Energy is -20.820300068 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.687 4.544 Dihedral: 7 39 9 40 -6.712 -5.496 Dihedral: 40 9 31 10 6.192 5.258 Dihedral: 10 31 23 28 -6.747 -5.341 Dihedral: 28 23 12 14 5.818 4.829 Dihedral: 14 12 6 13 -6.496 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 95 -18979.0027101 -0.0004247 0.001452 0.022935 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614933Ha -20.4325233Ha 1.44E-02 88.4m 1 Ef -18978.608303Ha -20.4258927Ha 1.13E-02 88.4m 2 Ef -18978.615898Ha -20.4334878Ha 2.43E-03 88.4m 3 Ef -18978.615263Ha -20.4328530Ha 1.22E-03 88.5m 4 Ef -18978.615155Ha -20.4327445Ha 8.20E-04 88.5m 5 Ef -18978.615119Ha -20.4327089Ha 5.64E-04 88.6m 6 Ef -18978.615117Ha -20.4327066Ha 9.09E-05 88.6m 7 Ef -18978.615138Ha -20.4327275Ha 3.72E-05 88.7m 8 Ef -18978.615142Ha -20.4327316Ha 1.86E-05 88.7m 9 Ef -18978.615143Ha -20.4327331Ha 1.05E-05 88.8m 10 Ef -18978.615144Ha -20.4327343Ha 5.56E-06 88.8m 11 Ef -18978.615145Ha -20.4327352Ha 2.39E-06 88.9m 12 Ef -18978.615146Ha -20.4327358Ha 1.04E-06 88.9m 13 Ef -18978.615146Ha -20.4327360Ha 6.32E-07 89.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17067Ha -4.644eV Energy of Lowest Unoccupied Molecular Orbital: -0.11267Ha -3.066eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.829890 21.190252 17.703046 0.000631 -0.000324 -0.000558 df S 14.431447 22.735519 21.313381 -0.000372 0.000776 -0.001055 df Au 15.829760 18.580912 8.812739 -0.000503 -0.000287 0.000219 df S 13.166870 18.919666 5.075428 -0.000368 -0.000288 0.000596 df Au 18.006525 24.278513 13.242958 -0.000426 0.000261 -0.000219 df Au 21.831024 26.692364 16.235500 0.003378 0.006250 -0.000312 df Au 13.652202 25.332467 10.218647 -0.004966 0.004779 -0.000164 df Au 14.609149 15.488345 13.218068 0.000396 -0.000618 -0.000774 df Au 10.657822 17.572151 16.271905 -0.007794 -0.000020 0.000689 df Au 15.994364 11.243488 10.201447 -0.001415 -0.006125 0.000519 df Au 23.287674 22.505759 13.288189 -0.000027 -0.000078 0.000369 df Au 27.401313 20.344131 15.482451 -0.006263 -0.002041 0.000100 df Au 21.961187 26.915073 10.955212 -0.002999 -0.005970 -0.000873 df Au 27.016383 20.227933 10.208518 0.006408 0.002461 -0.000876 df Au 13.524762 20.972889 13.282230 -0.000475 -0.000175 -0.000353 df S 9.044658 15.551149 19.998662 0.000159 -0.000106 0.000319 df S 29.119799 18.874208 6.425793 -0.000154 0.000464 0.000405 df Au 24.023368 16.942512 13.288199 0.000177 -0.000440 -0.000019 df Au 21.880815 19.474950 17.707477 -0.000817 -0.000253 -0.000714 df S 24.381101 20.628804 21.403694 0.001123 -0.000535 0.000070 df Au 20.154626 21.726075 8.787061 0.000356 0.000108 -0.000669 df S 21.907436 23.904031 5.146058 -0.000206 -0.000358 0.001084 df Au 24.128732 12.468464 16.312897 0.003448 -0.006310 -0.000158 df S 21.322699 31.221964 9.499617 -0.000708 -0.000379 0.000300 df S 20.946462 28.963341 20.052621 -0.000109 -0.000158 -0.000239 df Au 19.792269 13.296980 13.304462 -0.000150 0.000439 -0.000244 df S 26.603302 12.111391 20.102648 -0.000396 0.000388 0.000584 df Au 24.268623 12.186322 11.027567 -0.004086 0.006003 -0.000123 df S 28.363888 10.650765 9.604824 0.000528 0.000616 0.000482 df S 31.476855 18.809780 16.936423 0.000058 -0.000089 -0.000413 df Au 15.793983 10.877608 15.476574 0.002066 0.007225 0.000155 df S 12.470370 8.021205 16.856870 -0.000864 -0.000138 -0.000330 df S 13.817669 10.176704 6.367827 0.000145 0.000247 -0.000023 df S 13.830946 27.717013 6.365914 0.000147 -0.000062 0.000191 df Au 17.839611 15.959803 17.723235 0.000078 0.000548 0.000286 df S 17.643231 13.147033 21.361843 -0.000937 -0.001085 -0.000444 df Au 20.759435 16.433864 8.823969 0.000055 0.000339 0.000065 df S 21.823709 13.935553 5.105532 0.000476 -0.000069 0.000431 df Au 13.439211 25.637441 15.495367 0.004835 -0.004115 0.000706 df Au 10.346228 17.658604 10.986139 0.006719 0.000452 -0.000275 df S 7.002311 14.905234 9.479747 0.000337 -0.000159 0.000734 df S 12.674311 29.887812 17.032194 0.000709 0.000366 -0.000346 df Au 10.702520 11.733613 18.498783 -0.000275 -0.000206 0.000036 df Au 10.383003 12.520979 7.887113 -0.000010 -0.000133 0.000035 df Au 16.789030 29.474977 18.612686 -0.000302 0.000032 -0.000303 df Au 17.581354 29.524981 7.861012 0.000400 0.000115 0.000142 df Au 29.080975 15.437458 18.529159 0.000368 0.000054 -0.000457 df Au 28.761572 14.738795 7.961679 0.000271 -0.000156 -0.000072 df Au 20.859526 10.085339 7.147516 0.000113 -0.000253 0.000433 df S 19.885343 6.095693 8.909034 0.000066 -0.000445 -0.000093 df Au 20.925353 6.540130 13.204877 0.000134 -0.000000 0.000167 df Au 19.817518 9.870268 19.248473 0.000159 -0.000174 -0.000573 df S 22.054761 6.421535 17.492393 -0.000034 -0.000571 -0.000061 df Au 25.675350 24.979913 7.276972 -0.000051 -0.000301 0.000479 df S 29.597179 26.130839 9.096071 0.000717 0.000905 0.000344 df Au 28.640083 26.779723 13.380415 -0.000055 0.000036 0.000008 df Au 26.209697 24.171742 19.397653 0.000386 0.000638 -0.000290 df S 28.137171 27.811828 17.668722 0.000565 0.000360 0.000307 df Au 10.293105 21.673911 7.081508 -0.000125 0.000199 0.000626 df S 7.262873 24.486807 8.771856 -0.000108 0.000255 -0.000401 df Au 7.086225 23.366998 13.060838 0.000088 0.000135 -0.000215 df Au 10.527040 22.532504 19.161441 -0.000309 -0.000465 -0.000128 df S 6.447063 22.388749 17.343139 -0.000194 -0.000027 0.000085 df Au 18.889928 18.883678 13.259116 -0.000074 -0.000659 0.000495 df C 5.449713 16.281680 6.693268 -0.000685 0.000298 -0.000288 df C 12.904474 6.836427 6.661597 -0.000183 0.000039 -0.000082 df C 5.602267 15.391275 19.568112 -0.000089 -0.000156 0.000175 df C 13.593363 6.169144 19.570561 -0.000035 -0.000297 0.000052 df C 4.699075 25.077630 18.665746 0.000280 -0.000646 0.000077 df C 4.187898 23.530954 7.481731 0.000628 0.000195 0.000048 df C 15.008698 20.925100 2.920811 0.000118 -0.000099 -0.000301 df C 14.370445 20.041074 23.509704 0.000072 -0.000766 0.000889 df C 10.514771 29.774270 19.748070 -0.000123 0.000208 0.000067 df C 22.491170 32.061990 19.766070 -0.000013 0.000352 0.000212 df C 23.388464 31.871390 6.784664 0.000082 0.000342 -0.000149 df C 11.377694 30.163265 6.626596 0.000035 0.000120 0.000005 df C 22.881538 21.376177 2.975501 0.000036 0.001427 0.000069 df C 30.316244 29.280482 7.844515 -0.000396 -0.001309 -0.000121 df C 31.369669 27.948970 18.914573 -0.000873 -0.000177 -0.000064 df C 22.004038 21.954304 23.566313 -0.000287 0.000067 0.000436 df C 32.490511 20.608644 19.727360 0.000145 0.000179 0.000194 df C 28.527845 9.232145 19.761522 0.000551 -0.001049 0.000028 df C 27.963666 8.554039 6.864801 0.000084 -0.000351 0.000108 df C 32.460780 19.743070 6.809575 0.000387 -0.000244 -0.000106 df C 19.151799 14.529138 2.967873 0.000271 -0.000206 -0.000333 df C 22.235364 3.855937 7.688751 -0.000946 0.000832 0.000511 df C 20.582060 3.543343 18.751558 0.000353 0.000436 -0.000411 df C 19.996837 14.509202 23.531077 0.000562 0.000666 0.000893 df H 4.540171 14.754111 5.625821 -0.000017 -0.000121 -0.000039 df H 6.806249 17.289326 5.499354 -0.000271 -0.000227 0.000432 df H 4.009277 17.601877 7.383473 0.000321 0.000640 0.000024 df H 12.026010 6.449350 8.495052 0.000013 -0.000461 0.000035 df H 14.628567 5.701840 6.458531 0.000035 -0.000337 0.000099 df H 11.574669 6.418884 5.124647 -0.000317 0.000300 -0.000335 df H 4.842068 14.140646 21.037079 0.000252 -0.000135 0.000084 df H 5.098637 14.679314 17.692615 -0.000530 0.000321 0.000351 df H 4.864076 17.314373 19.799568 -0.000104 -0.000078 -0.000276 df H 14.742139 4.619955 18.810250 0.000569 0.000002 -0.000209 df H 11.950946 5.390873 20.569297 0.000134 -0.000374 0.000140 df H 14.740394 7.319309 20.852318 -0.000064 -0.000143 -0.000313 df H 4.487800 24.742314 20.701733 0.000069 -0.000140 0.000514 df H 2.837235 25.126206 17.754049 0.000078 0.000141 -0.000438 df H 5.684321 26.865467 18.343510 0.000015 0.000305 0.000297 df H 3.803387 21.528397 7.818896 -0.000375 -0.000490 -0.000549 df H 4.210308 23.910722 5.442253 0.000056 0.000001 -0.000372 df H 2.738648 24.690731 8.406857 0.000064 -0.000089 0.000637 df H 13.804938 21.442297 1.311888 0.000165 -0.000028 -0.000425 df H 16.601428 19.774595 2.260591 0.000114 -0.000427 0.000013 df H 15.712508 22.630326 3.856983 -0.000034 -0.000251 -0.000628 df H 16.262145 19.907151 24.344041 -0.000467 0.000078 -0.000047 df H 13.893474 18.273071 22.548828 0.000375 0.000433 0.000487 df H 12.984418 20.448180 24.996429 0.000373 0.000156 0.000159 df H 10.971232 28.219312 21.035163 -0.000512 0.000067 -0.000269 df H 8.609608 29.494632 18.982641 -0.000119 -0.000690 -0.000131 df H 10.605889 31.593934 20.740990 -0.000417 0.000215 0.000099 df H 22.126798 32.938940 17.928059 0.000662 0.000442 0.000369 df H 24.528356 31.750702 19.992000 0.000020 0.000213 -0.000212 df H 21.766808 33.265819 21.291828 -0.000439 0.000041 0.000088 df H 22.686513 33.556873 5.799780 0.000403 0.000447 -0.000223 df H 23.475116 30.257107 5.493437 0.000290 0.000216 0.000401 df H 25.277427 32.247368 7.547970 0.000165 -0.000599 0.000255 df H 9.548211 29.224778 6.358117 -0.000211 -0.000072 -0.000034 df H 11.703323 31.550174 5.119274 0.000034 0.000200 0.000097 df H 11.422685 31.097187 8.472238 -0.000296 0.000423 -0.000254 df H 24.167004 22.186097 1.561794 0.000408 0.000266 -0.000692 df H 21.160607 20.691289 2.040289 -0.000338 -0.000200 -0.000355 df H 23.809654 19.817666 3.976308 0.000059 -0.000680 0.000185 df H 30.591995 29.105845 5.795993 0.000169 -0.000023 -0.000400 df H 32.068357 29.934198 8.739255 -0.000528 0.000004 0.000162 df H 28.788567 30.613922 8.240556 -0.000033 -0.000032 -0.000188 df H 32.310408 29.560728 18.008835 -0.000150 -0.000281 -0.000597 df H 32.426758 26.216090 18.518682 0.000871 -0.000293 0.000073 df H 31.243692 28.256740 20.962022 -0.000391 0.000157 0.000368 df H 20.914803 20.347582 24.295400 0.000048 -0.000640 -0.000126 df H 20.740583 23.282728 22.604374 -0.000390 -0.000179 0.000214 df H 22.991330 22.901872 25.125510 0.000086 0.000042 0.000321 df H 33.225857 22.424586 19.052020 -0.000395 0.000606 -0.000211 df H 34.007184 19.549801 20.666304 0.000381 0.000012 -0.000118 df H 30.918726 20.937392 21.032921 -0.000051 -0.000024 -0.000085 df H 29.431196 9.148714 17.902972 -0.000030 -0.000157 0.000302 df H 27.263176 7.608418 20.006911 0.000351 -0.000039 -0.000029 df H 29.965221 9.262557 21.257525 0.000199 0.000333 0.000180 df H 27.486629 6.675824 7.601633 -0.000458 -0.000301 0.000190 df H 29.762883 8.460906 5.835970 0.000149 -0.000252 -0.000247 df H 26.453245 9.221452 5.618018 0.000187 0.000286 0.000253 df H 32.590477 21.802043 6.614467 0.000104 -0.000484 0.000078 df H 33.529471 18.806297 5.299640 -0.000137 -0.000164 -0.000143 df H 33.184504 19.170263 8.660031 0.000022 0.000368 -0.000331 df H 19.206539 13.147291 1.421582 -0.000199 -0.000089 -0.000533 df H 19.421317 16.441422 2.213941 -0.000230 0.000522 0.000482 df H 17.333874 14.428651 3.951425 0.000090 0.000787 -0.000561 df H 22.045214 3.780582 5.623064 0.000257 -0.000093 -0.000774 df H 21.801184 1.996676 8.503612 -0.000363 -0.000400 0.000223 df H 24.161170 4.413367 8.200210 0.000840 -0.000078 0.000032 df H 20.845352 3.557007 20.809613 0.000105 0.000058 0.000439 df H 21.576565 1.919414 17.928503 0.000644 -0.000101 0.000123 df H 18.566955 3.456285 18.293498 -0.000739 0.000097 0.000138 df H 21.790143 14.890527 22.575313 -0.000509 0.000151 0.000462 df H 20.288296 13.181325 25.096828 0.000026 0.000084 0.000007 df H 19.186269 16.277444 24.245624 0.000015 0.000015 -0.000271 df binding energy -20.8206869Ha -566.55996eV -13065.439kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2406933Ha Electrostatic = -2.8344691Ha Exchange-correlation = 7.3365041Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3879509Ha ===================== Total DFT-D energy = -18979.0030970Ha Total Energy Binding E Time Iter Ef -18979.003097Ha -20.8206869Ha 89.2m 15 Df binding energy extrapolated to T=0K -20.8206869 Ha -566.55996 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 96 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.905994 11.213399 9.368048 2 S 7.636793 12.031119 11.278555 3 Au 8.376748 9.832595 4.663501 4 S 6.967608 10.011856 2.685801 5 Au 9.528643 12.847636 7.007871 6 Au 11.552480 14.124991 8.591457 7 Au 7.224434 13.405364 5.407475 8 Au 7.730829 8.196079 6.994700 9 Au 5.639876 9.298782 8.610721 10 Au 8.463853 5.949798 5.398373 11 Au 12.323307 11.909535 7.031807 12 Au 14.500151 10.765650 8.192960 13 Au 11.621360 14.242843 5.797249 14 Au 14.296454 10.704161 5.402115 15 Au 7.156996 11.098375 7.028654 16 S 4.786227 8.229314 10.582836 17 S 15.409534 9.987801 3.400383 18 Au 12.712619 8.965591 7.031812 19 Au 11.578829 10.305700 9.370393 20 S 12.901923 10.916293 11.326347 21 Au 10.665369 11.496944 4.649913 22 S 11.592916 12.649468 2.723176 23 Au 12.768375 6.598027 8.632413 24 S 11.283487 16.521952 5.026981 25 S 11.084390 15.326740 10.611390 26 Au 10.473618 7.036459 7.040418 27 S 14.077861 6.409072 10.637863 28 Au 12.842402 6.448724 5.835537 29 S 15.009523 5.636142 5.082654 30 S 16.656834 9.953707 8.962369 31 Au 8.357816 5.756182 8.189850 32 S 6.599035 4.244639 8.920272 33 S 7.311996 5.385280 3.369709 34 S 7.319021 14.667211 3.368697 35 Au 9.440316 8.445564 9.378732 36 S 9.336396 6.957110 11.304201 37 Au 10.985420 8.696426 4.669443 38 S 11.548610 7.374377 2.701731 39 Au 7.111724 13.566749 8.199795 40 Au 5.474988 9.344531 5.813614 41 S 3.705463 7.887510 5.016466 42 S 6.706957 15.815949 9.013049 43 Au 5.663530 6.209161 9.789135 44 Au 5.494448 6.625817 4.173681 45 Au 8.884372 15.597486 9.849409 46 Au 9.303652 15.623947 4.159868 47 Au 15.388989 8.169151 9.805209 48 Au 15.219968 7.799434 4.213139 49 Au 11.038386 5.336931 3.782303 50 S 10.522870 3.225702 4.714458 51 Au 11.073220 3.460888 6.987720 52 Au 10.486979 5.223121 10.185853 53 S 11.670877 3.398130 9.256576 54 Au 13.586810 13.218801 3.850808 55 S 15.662152 13.827844 4.813434 56 Au 15.155679 14.171219 7.080611 57 Au 13.869574 12.791135 10.264796 58 S 14.889549 14.717385 9.349885 59 Au 5.446876 11.469340 3.747373 60 S 3.843347 12.957860 4.641866 61 Au 3.749869 12.365283 6.911498 62 Au 5.570669 11.923688 10.139798 63 S 3.411639 11.847616 9.177594 64 Au 9.996119 9.992812 7.016422 65 C 2.883864 8.615894 3.541925 66 C 6.828754 3.617681 3.525165 67 C 2.964592 8.144712 10.354999 68 C 7.193298 3.264571 10.356295 69 C 2.486643 13.270510 9.877487 70 C 2.216140 12.452044 3.959162 71 C 7.942261 11.073086 1.545626 72 C 7.604512 10.605280 12.440800 73 C 5.564177 15.755865 10.450229 74 C 11.901815 16.966474 10.459754 75 C 12.376642 16.865613 3.590290 76 C 6.020817 15.961712 3.506643 77 C 12.108389 11.311785 1.574567 78 C 16.042665 15.494564 4.151138 79 C 16.600114 14.789958 10.009161 80 C 11.644036 11.617717 12.470756 81 C 17.193238 10.905625 10.439269 82 C 15.096285 4.885441 10.457347 83 C 14.797735 4.526603 3.632696 84 C 17.177505 10.447583 3.603472 85 C 10.134695 7.688489 1.570531 86 C 11.766448 2.040474 4.068712 87 C 10.891557 1.875056 9.922897 88 C 10.581870 7.677939 12.452110 89 H 2.402555 7.807539 2.977056 90 H 3.601712 9.149117 2.910133 91 H 2.121618 9.314512 3.907166 92 H 6.363890 3.412849 4.495388 93 H 7.741104 3.017284 3.417707 94 H 6.125051 3.396727 2.711846 95 H 2.562312 7.482908 11.132343 96 H 2.698082 7.767958 9.362528 97 H 2.573958 9.162372 10.477480 98 H 7.801204 2.444775 9.953956 99 H 6.324168 2.852727 10.884803 100 H 7.800281 3.873211 11.034572 101 H 2.374842 13.093069 10.954885 102 H 1.501400 13.296216 9.395038 103 H 3.008013 14.216593 9.706967 104 H 2.012665 11.392337 4.137581 105 H 2.227999 12.653009 2.879916 106 H 1.449230 13.065772 4.448717 107 H 7.305258 11.346775 0.694221 108 H 8.785097 10.464265 1.196253 109 H 8.314701 11.975453 2.041027 110 H 8.605557 10.534411 12.882311 111 H 7.352110 9.669693 11.932326 112 H 6.871058 10.820711 13.227541 113 H 5.805726 14.933017 11.131329 114 H 4.556008 15.607887 10.045181 115 H 5.612395 16.718790 10.975659 116 H 11.708997 17.430537 9.487120 117 H 12.979847 16.801748 10.579311 118 H 11.518499 17.603513 11.267150 119 H 12.005186 17.757533 3.069112 120 H 12.422496 16.011372 2.907001 121 H 13.376238 17.064572 3.994214 122 H 5.052696 15.465087 3.364571 123 H 6.193132 16.695633 2.709003 124 H 6.044624 16.455923 4.483315 125 H 12.788628 11.740377 0.826466 126 H 11.197711 10.949359 1.079674 127 H 12.599526 10.487057 2.104172 128 H 16.188587 15.402150 3.067107 129 H 16.969844 15.840496 4.624615 130 H 15.234253 16.200190 4.360715 131 H 17.097932 15.642863 9.529865 132 H 17.159501 13.872957 9.799664 133 H 16.533450 14.952823 11.092624 134 H 11.067637 10.767477 12.856572 135 H 10.975444 12.320689 11.961720 136 H 12.166488 12.119149 13.295847 137 H 17.582366 11.866580 10.081895 138 H 17.995827 10.345309 10.936137 139 H 16.361485 11.079591 11.130142 140 H 15.574318 4.841291 9.473845 141 H 14.427051 4.026201 10.587201 142 H 15.856912 4.901534 11.248998 143 H 14.545298 3.532694 4.022611 144 H 15.749839 4.477319 3.088263 145 H 13.998455 4.879782 2.972927 146 H 17.246138 11.537144 3.500225 147 H 17.743032 9.951864 2.804449 148 H 17.560483 10.144466 4.582691 149 H 10.163663 6.957247 0.752269 150 H 10.277318 8.700426 1.171567 151 H 9.172691 7.635313 2.091004 152 H 11.665825 2.000598 2.975597 153 H 11.536690 1.056595 4.499918 154 H 12.785540 2.335453 4.339364 155 H 11.030885 1.882287 11.011973 156 H 11.417826 1.015710 9.487355 157 H 9.825209 1.828987 9.680502 158 H 11.530847 7.879728 11.946341 159 H 10.736104 6.975257 13.280669 160 H 10.152936 8.613653 12.830232 ---------------------------------------------------------------------- Energy is -20.820686930 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.796 4.544 Dihedral: 7 39 9 40 -6.771 -5.496 Dihedral: 40 9 31 10 6.252 5.258 Dihedral: 10 31 23 28 -6.787 -5.341 Dihedral: 28 23 12 14 5.948 4.829 Dihedral: 14 12 6 13 -6.635 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 96 -18979.0030970 -0.0003869 0.001703 0.010214 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.615067Ha -20.4326566Ha 1.44E-02 89.3m 1 Ef -18978.608404Ha -20.4259940Ha 1.12E-02 89.3m 2 Ef -18978.615986Ha -20.4335760Ha 2.43E-03 89.4m 3 Ef -18978.615333Ha -20.4329233Ha 1.19E-03 89.4m 4 Ef -18978.615226Ha -20.4328161Ha 7.96E-04 89.5m 5 Ef -18978.615194Ha -20.4327835Ha 5.49E-04 89.5m 6 Ef -18978.615195Ha -20.4327848Ha 9.08E-05 89.6m 7 Ef -18978.615216Ha -20.4328060Ha 3.74E-05 89.6m 8 Ef -18978.615220Ha -20.4328102Ha 1.87E-05 89.7m 9 Ef -18978.615222Ha -20.4328117Ha 1.05E-05 89.7m 10 Ef -18978.615223Ha -20.4328127Ha 6.19E-06 89.8m 11 Ef -18978.615224Ha -20.4328137Ha 2.47E-06 89.8m 12 Ef -18978.615224Ha -20.4328142Ha 1.11E-06 89.9m 13 Ef -18978.615224Ha -20.4328144Ha 6.66E-07 89.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17069Ha -4.645eV Energy of Lowest Unoccupied Molecular Orbital: -0.11260Ha -3.064eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.829594 21.193509 17.708505 0.000503 -0.000136 -0.000332 df S 14.429315 22.734215 21.318010 -0.000432 0.000476 -0.000976 df Au 15.833000 18.576355 8.808989 -0.000107 -0.000478 0.000533 df S 13.163784 18.926663 5.069090 -0.000544 0.000241 0.000123 df Au 18.006791 24.277797 13.244668 -0.000484 0.000159 -0.000199 df Au 21.831148 26.688054 16.238458 0.003378 0.006165 -0.000363 df Au 13.653779 25.327913 10.219053 -0.004898 0.004708 -0.000081 df Au 14.612706 15.489726 13.219207 0.000237 -0.000264 -0.000676 df Au 10.666399 17.572939 16.271667 -0.007454 0.000023 0.000425 df Au 15.998409 11.241023 10.197620 -0.001462 -0.006321 0.000043 df Au 23.287908 22.504510 13.292789 0.000054 -0.000110 0.000354 df Au 27.402250 20.344811 15.485549 -0.006082 -0.002012 0.000132 df Au 21.963413 26.913230 10.958936 -0.003057 -0.005909 -0.000725 df Au 27.012797 20.229621 10.213365 0.006118 0.002553 -0.000440 df Au 13.528805 20.969138 13.282424 -0.000528 -0.000224 -0.000256 df S 9.043979 15.552213 19.996703 -0.000037 -0.000277 0.000328 df S 29.120972 18.874535 6.428773 0.000312 0.000391 0.000204 df Au 24.016977 16.947232 13.288523 -0.000033 -0.000327 -0.000157 df Au 21.880160 19.475170 17.715716 -0.000731 -0.000253 -0.000498 df S 24.380864 20.635836 21.410341 0.000699 -0.000041 0.000319 df Au 20.155718 21.726902 8.787434 0.000318 -0.000073 -0.000540 df S 21.907708 23.901946 5.142647 -0.000298 -0.000227 0.001060 df Au 24.124124 12.471544 16.312493 0.003474 -0.006272 0.000078 df S 21.324562 31.216794 9.498542 -0.000639 -0.000451 0.000151 df S 20.946535 28.963214 20.052604 -0.000019 0.000140 -0.000278 df Au 19.790358 13.307194 13.301839 -0.000125 0.000659 -0.000240 df S 26.600133 12.110517 20.098605 -0.000478 0.000271 0.000387 df Au 24.264932 12.190537 11.024324 -0.003935 0.005939 -0.000226 df S 28.356453 10.650439 9.603293 0.000243 0.000618 0.000589 df S 31.474416 18.810564 16.938347 0.000037 0.000150 -0.000300 df Au 15.799759 10.875747 15.476354 0.001949 0.007050 0.000357 df S 12.476256 8.025355 16.860433 -0.000720 -0.000030 -0.000119 df S 13.818440 10.174081 6.370348 0.000272 -0.000215 0.000232 df S 13.830157 27.717122 6.368838 0.000140 0.000188 0.000293 df Au 17.838506 15.959380 17.725243 -0.000006 0.000238 0.000449 df S 17.647810 13.147995 21.362052 -0.000457 -0.001066 -0.000678 df Au 20.762077 16.437330 8.819326 -0.000076 0.000620 0.000287 df S 21.822284 13.929902 5.099738 0.000123 -0.000316 0.000148 df Au 13.437573 25.631164 15.494536 0.004913 -0.004175 0.000557 df Au 10.352228 17.655309 10.985476 0.006824 0.000313 -0.000104 df S 7.005394 14.907760 9.478808 0.000450 0.000012 0.000734 df S 12.673680 29.880065 17.032197 0.000569 0.000215 -0.000194 df Au 10.706153 11.736347 18.499464 -0.000200 -0.000243 0.000002 df Au 10.383239 12.522673 7.885837 -0.000252 0.000068 0.000039 df Au 16.788589 29.471838 18.613416 -0.000314 0.000024 -0.000253 df Au 17.581448 29.522048 7.861477 0.000322 0.000043 0.000097 df Au 29.078250 15.436891 18.529982 0.000316 -0.000093 -0.000394 df Au 28.758734 14.737848 7.960759 0.000207 -0.000291 -0.000126 df Au 20.858907 10.082434 7.142677 0.000064 -0.000306 0.000399 df S 19.886315 6.097144 8.909237 -0.000010 -0.000008 -0.000066 df Au 20.923124 6.543996 13.205375 0.000105 0.000098 0.000132 df Au 19.817793 9.871101 19.254323 -0.000032 0.000199 -0.000311 df S 22.051207 6.421258 17.493289 -0.000271 -0.000838 -0.000067 df Au 25.676155 24.979574 7.272297 0.000330 -0.000338 0.000574 df S 29.591875 26.131307 9.094137 -0.000010 0.000600 0.000575 df Au 28.637621 26.776407 13.376552 0.000036 -0.000136 -0.000498 df Au 26.212394 24.173350 19.401605 0.000492 0.000587 -0.000269 df S 28.135428 27.811232 17.667325 -0.000260 0.000176 0.000331 df Au 10.290065 21.674916 7.077732 -0.000104 0.000105 0.000548 df S 7.262202 24.486346 8.772037 0.000178 0.000199 -0.000576 df Au 7.090108 23.364942 13.063229 0.000164 -0.000009 0.000072 df Au 10.526400 22.534631 19.167549 -0.000183 -0.000457 -0.000029 df S 6.449088 22.391298 17.345173 -0.000032 0.000225 0.000057 df Au 18.889666 18.888500 13.257107 -0.000075 -0.000555 0.000072 df C 5.451862 16.280061 6.692388 -0.000280 -0.000098 0.000082 df C 12.905279 6.836947 6.663831 -0.000023 0.000469 -0.000007 df C 5.602832 15.392144 19.565724 0.000371 -0.000076 0.000115 df C 13.592497 6.170272 19.573165 -0.000011 -0.000175 -0.000191 df C 4.696578 25.079113 18.664941 -0.000068 -0.000120 0.000245 df C 4.184258 23.532364 7.481862 -0.000044 0.000006 -0.000111 df C 15.009145 20.929274 2.918916 0.000054 -0.000240 -0.000162 df C 14.369151 20.039345 23.509435 -0.000070 -0.000181 0.000399 df C 10.517503 29.773155 19.748745 0.000059 0.000117 -0.000279 df C 22.491085 32.059209 19.763340 -0.000166 -0.000149 0.000115 df C 23.387081 31.870148 6.783363 0.000005 0.000244 0.000114 df C 11.377169 30.162115 6.627512 0.000165 -0.000222 0.000021 df C 22.880841 21.370785 2.974031 -0.000006 0.000740 0.000197 df C 30.319340 29.283576 7.845585 -0.000246 -0.000636 -0.000208 df C 31.372951 27.950669 18.915225 0.000157 -0.000183 0.000184 df C 22.003452 21.958258 23.568980 -0.000266 0.000054 0.000342 df C 32.488528 20.607669 19.727490 -0.000163 -0.000016 -0.000223 df C 28.526299 9.234185 19.759371 0.000464 -0.000226 0.000165 df C 27.963848 8.554379 6.862154 0.000242 -0.000030 0.000249 df C 32.459642 19.744911 6.812270 -0.000194 -0.000308 -0.000018 df C 19.150516 14.526304 2.965943 0.000085 -0.000087 -0.000309 df C 22.236998 3.854711 7.687902 -0.000180 0.000282 0.000065 df C 20.581395 3.542607 18.751827 -0.000042 0.000063 -0.000049 df C 19.998289 14.508518 23.531359 0.000105 0.000220 0.000519 df H 4.541023 14.753209 5.623270 -0.000317 -0.000196 -0.000235 df H 6.805490 17.292187 5.497137 -0.000087 -0.000003 0.000202 df H 4.007965 17.597528 7.382861 0.000104 0.000677 0.000083 df H 12.025733 6.447859 8.496457 -0.000054 -0.000455 0.000053 df H 14.628587 5.702414 6.458105 -0.000139 -0.000237 -0.000062 df H 11.577554 6.417160 5.125854 -0.000153 0.000187 -0.000313 df H 4.842376 14.142496 21.036675 0.000119 -0.000192 0.000356 df H 5.097153 14.679866 17.689908 -0.000625 0.000235 0.000072 df H 4.862156 17.314674 19.799193 -0.000275 0.000023 -0.000155 df H 14.737350 4.617983 18.813298 0.000467 -0.000034 -0.000204 df H 11.946903 5.393909 20.569002 0.000026 -0.000482 0.000151 df H 14.740917 7.316871 20.857559 0.000008 -0.000051 -0.000226 df H 4.489183 24.745383 20.700545 0.000186 -0.000141 0.000195 df H 2.834963 25.125830 17.754579 0.000279 0.000172 -0.000317 df H 5.683264 26.863203 18.338786 -0.000123 -0.000397 0.000295 df H 3.803476 21.531310 7.823304 -0.000120 -0.000028 -0.000567 df H 4.211767 23.907277 5.442166 0.000200 -0.000064 -0.000211 df H 2.734217 24.693265 8.403639 0.000039 -0.000175 0.000575 df H 13.809736 21.450337 1.308570 0.000315 -0.000028 -0.000325 df H 16.600429 19.776885 2.259847 -0.000032 -0.000365 0.000051 df H 15.714103 22.632507 3.856395 -0.000164 -0.000431 -0.000732 df H 16.261834 19.906581 24.344433 -0.000161 0.000166 0.000122 df H 13.892347 18.270598 22.547618 0.000213 0.000147 0.000353 df H 12.983818 20.441262 24.999165 0.000292 0.000069 0.000352 df H 10.971739 28.218755 21.037701 -0.000451 0.000044 -0.000184 df H 8.609802 29.499688 18.987565 -0.000122 -0.000563 -0.000065 df H 10.612982 31.593406 20.740737 -0.000495 0.000260 0.000126 df H 22.125914 32.937933 17.925595 0.000643 0.000551 0.000155 df H 24.528883 31.749580 19.989205 0.000107 0.000294 -0.000112 df H 21.769267 33.262479 21.291440 -0.000432 0.000054 0.000275 df H 22.679440 33.554796 5.800298 0.000339 0.000583 -0.000221 df H 23.475961 30.256343 5.490811 0.000282 0.000078 0.000286 df H 25.276516 32.251910 7.543499 0.000260 -0.000496 0.000234 df H 9.546995 29.224865 6.357466 -0.000311 -0.000032 -0.000133 df H 11.703232 31.547683 5.118259 0.000027 0.000270 -0.000080 df H 11.421379 31.098205 8.472807 -0.000271 0.000524 -0.000054 df H 24.165033 22.178749 1.558255 0.000348 0.000134 -0.000686 df H 21.159635 20.688197 2.039527 -0.000139 0.000079 -0.000342 df H 23.811603 19.816158 3.975293 0.000040 -0.000225 -0.000041 df H 30.591578 29.110389 5.796816 0.000136 -0.000019 -0.000304 df H 32.072643 29.934712 8.739229 -0.000589 0.000131 0.000063 df H 28.793170 30.615416 8.245681 0.000270 -0.000441 -0.000211 df H 32.313348 29.564417 18.012382 -0.000057 -0.000185 -0.000589 df H 32.425151 26.216754 18.515412 0.000592 -0.000192 0.000056 df H 31.242342 28.253959 20.962990 -0.000520 0.000145 0.000392 df H 20.915028 20.351257 24.295677 0.000304 -0.000368 -0.000240 df H 20.742280 23.283523 22.602913 0.000009 -0.000556 0.000264 df H 22.984475 22.906277 25.130965 -0.000118 -0.000132 0.000218 df H 33.230961 22.421029 19.052825 -0.000284 0.000532 -0.000159 df H 34.004098 19.547642 20.667622 0.000514 0.000072 -0.000120 df H 30.918094 20.942070 21.034027 -0.000131 0.000042 0.000060 df H 29.430835 9.145211 17.900135 0.000104 -0.000360 -0.000107 df H 27.261349 7.609448 20.004992 0.000232 -0.000267 0.000024 df H 29.962426 9.260665 21.257842 0.000349 0.000126 0.000436 df H 27.491158 6.674990 7.600018 -0.000449 -0.000373 0.000263 df H 29.763953 8.462085 5.833285 0.000347 -0.000428 -0.000409 df H 26.451039 9.216463 5.614232 -0.000030 0.000291 0.000112 df H 32.590091 21.804525 6.613675 0.000210 -0.000176 -0.000138 df H 33.527745 18.809404 5.299772 -0.000036 -0.000189 -0.000464 df H 33.185897 19.171748 8.663116 0.000155 0.000186 0.000092 df H 19.201197 13.147109 1.418290 -0.000229 0.000178 -0.000387 df H 19.420877 16.437607 2.212428 -0.000148 0.000174 0.000503 df H 17.337068 14.424032 3.954477 0.000624 0.000664 -0.000589 df H 22.042883 3.782294 5.624257 0.000159 0.000016 -0.000219 df H 21.805339 1.996276 8.502626 -0.000133 -0.000036 0.000056 df H 24.159746 4.413575 8.200156 0.000095 -0.000291 0.000009 df H 20.845950 3.555485 20.807882 0.000173 0.000057 -0.000148 df H 21.574263 1.920361 17.928008 0.000249 0.000340 0.000353 df H 18.569888 3.456380 18.289998 0.000231 0.000174 0.000094 df H 21.792336 14.890741 22.576171 -0.000372 0.000136 0.000370 df H 20.292130 13.182983 25.099032 0.000118 0.000187 0.000167 df H 19.188535 16.277002 24.248388 -0.000027 0.000161 -0.000092 df binding energy -20.8208865Ha -566.56539eV -13065.564kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2424059Ha Electrostatic = -2.8352042Ha Exchange-correlation = 7.3388735Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3880721Ha ===================== Total DFT-D energy = -18979.0032966Ha Total Energy Binding E Time Iter Ef -18979.003297Ha -20.8208865Ha 90.1m 15 Df binding energy extrapolated to T=0K -20.8208865 Ha -566.56539 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 97 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.905837 11.215122 9.370937 2 S 7.635665 12.030429 11.281005 3 Au 8.378463 9.830184 4.661516 4 S 6.965974 10.015559 2.682447 5 Au 9.528784 12.847257 7.008776 6 Au 11.552546 14.122710 8.593022 7 Au 7.225269 13.402955 5.407690 8 Au 7.732711 8.196810 6.995303 9 Au 5.644415 9.299199 8.610595 10 Au 8.465994 5.948493 5.396348 11 Au 12.323430 11.908874 7.034241 12 Au 14.500646 10.766010 8.194600 13 Au 11.622538 14.241868 5.799219 14 Au 14.294557 10.705054 5.404680 15 Au 7.159135 11.096390 7.028756 16 S 4.785868 8.229877 10.581799 17 S 15.410155 9.987974 3.401960 18 Au 12.709237 8.968089 7.031984 19 Au 11.578482 10.305816 9.374753 20 S 12.901798 10.920014 11.329864 21 Au 10.665947 11.497382 4.650110 22 S 11.593060 12.648365 2.721372 23 Au 12.765937 6.599657 8.632199 24 S 11.284472 16.519216 5.026412 25 S 11.084429 15.326673 10.611381 26 Au 10.472606 7.041864 7.039030 27 S 14.076184 6.408610 10.635724 28 Au 12.840449 6.450955 5.833821 29 S 15.005589 5.635970 5.081844 30 S 16.655544 9.954122 8.963387 31 Au 8.360873 5.755197 8.189734 32 S 6.602150 4.246835 8.922157 33 S 7.312403 5.383892 3.371043 34 S 7.318604 14.667269 3.370244 35 Au 9.439731 8.445340 9.379795 36 S 9.338819 6.957619 11.304311 37 Au 10.986818 8.698260 4.666986 38 S 11.547855 7.371386 2.698665 39 Au 7.110858 13.563428 8.199355 40 Au 5.478163 9.342787 5.813263 41 S 3.707095 7.888847 5.015969 42 S 6.706622 15.811849 9.013051 43 Au 5.665452 6.210608 9.789495 44 Au 5.494574 6.626713 4.173005 45 Au 8.884139 15.595825 9.849796 46 Au 9.303701 15.622395 4.160114 47 Au 15.387547 8.168851 9.805644 48 Au 15.218467 7.798933 4.212652 49 Au 11.038058 5.335394 3.779742 50 S 10.523385 3.226470 4.714565 51 Au 11.072041 3.462934 6.987984 52 Au 10.487124 5.223562 10.188949 53 S 11.668996 3.397983 9.257050 54 Au 13.587236 13.218621 3.848334 55 S 15.659346 13.828092 4.812410 56 Au 15.154376 14.169465 7.078566 57 Au 13.871002 12.791986 10.266887 58 S 14.888627 14.717070 9.349146 59 Au 5.445268 11.469871 3.745374 60 S 3.842992 12.957616 4.641962 61 Au 3.751923 12.364195 6.912763 62 Au 5.570331 11.924813 10.143030 63 S 3.412710 11.848964 9.178670 64 Au 9.995981 9.995364 7.015359 65 C 2.885001 8.615037 3.541459 66 C 6.829180 3.617957 3.526347 67 C 2.964891 8.145172 10.353735 68 C 7.192840 3.265167 10.357673 69 C 2.485322 13.271295 9.877061 70 C 2.214214 12.452791 3.959231 71 C 7.942497 11.075295 1.544624 72 C 7.603827 10.604364 12.440657 73 C 5.565623 15.755275 10.450586 74 C 11.901769 16.965003 10.458309 75 C 12.375910 16.864956 3.589601 76 C 6.020539 15.961104 3.507128 77 C 12.108020 11.308932 1.573789 78 C 16.044304 15.496201 4.151705 79 C 16.601851 14.790857 10.009506 80 C 11.643726 11.619809 12.472167 81 C 17.192189 10.905109 10.439338 82 C 15.095467 4.886521 10.456209 83 C 14.797831 4.526782 3.631296 84 C 17.176903 10.448557 3.604898 85 C 10.134016 7.686989 1.569510 86 C 11.767313 2.039825 4.068263 87 C 10.891205 1.874667 9.923040 88 C 10.582639 7.677577 12.452259 89 H 2.403006 7.807062 2.975706 90 H 3.601310 9.150631 2.908959 91 H 2.120924 9.312211 3.906842 92 H 6.363744 3.412060 4.496132 93 H 7.741115 3.017588 3.417482 94 H 6.126578 3.395815 2.712485 95 H 2.562475 7.483887 11.132129 96 H 2.697297 7.768251 9.361096 97 H 2.572942 9.162531 10.477282 98 H 7.798670 2.443731 9.955569 99 H 6.322029 2.854334 10.884647 100 H 7.800557 3.871922 11.037345 101 H 2.375573 13.094693 10.954257 102 H 1.500198 13.296017 9.395318 103 H 3.007454 14.215395 9.704468 104 H 2.012713 11.393879 4.139914 105 H 2.228771 12.651186 2.879870 106 H 1.446886 13.067113 4.447014 107 H 7.307798 11.351030 0.692466 108 H 8.784569 10.465477 1.195859 109 H 8.315545 11.976607 2.040716 110 H 8.605392 10.534109 12.882519 111 H 7.351513 9.668384 11.931685 112 H 6.870741 10.817050 13.228988 113 H 5.805994 14.932722 11.132672 114 H 4.556111 15.610563 10.047787 115 H 5.616148 16.718511 10.975526 116 H 11.708530 17.430003 9.485816 117 H 12.980126 16.801154 10.577832 118 H 11.519800 17.601746 11.266945 119 H 12.001443 17.756433 3.069385 120 H 12.422944 16.010967 2.905612 121 H 13.375756 17.066976 3.991848 122 H 5.052052 15.465133 3.364226 123 H 6.193083 16.694315 2.708466 124 H 6.043934 16.456462 4.483617 125 H 12.787585 11.736488 0.824593 126 H 11.197196 10.947722 1.079271 127 H 12.600557 10.486259 2.103634 128 H 16.188366 15.404554 3.067543 129 H 16.972112 15.840767 4.624601 130 H 15.236689 16.200981 4.363426 131 H 17.099487 15.644816 9.531742 132 H 17.158651 13.873309 9.797934 133 H 16.532736 14.951351 11.093136 134 H 11.067756 10.769421 12.856718 135 H 10.976342 12.321110 11.960946 136 H 12.162861 12.121480 13.298734 137 H 17.585067 11.864698 10.082321 138 H 17.994194 10.344167 10.936834 139 H 16.361151 11.082066 11.130728 140 H 15.574127 4.839437 9.472343 141 H 14.426085 4.026747 10.586186 142 H 15.855433 4.900533 11.249166 143 H 14.547694 3.532253 4.021756 144 H 15.750406 4.477942 3.086841 145 H 13.997287 4.877142 2.970924 146 H 17.245933 11.538458 3.499806 147 H 17.742119 9.953508 2.804518 148 H 17.561220 10.145252 4.584324 149 H 10.160836 6.957151 0.750527 150 H 10.277085 8.698407 1.170767 151 H 9.174381 7.632869 2.092619 152 H 11.664591 2.001504 2.976229 153 H 11.538889 1.056384 4.499396 154 H 12.784787 2.335563 4.339336 155 H 11.031202 1.881481 11.011057 156 H 11.416608 1.016211 9.487093 157 H 9.826761 1.829037 9.678650 158 H 11.532007 7.879841 11.946795 159 H 10.738133 6.976134 13.281836 160 H 10.154135 8.613418 12.831694 ---------------------------------------------------------------------- Energy is -20.820886541 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.807 4.544 Dihedral: 7 39 9 40 -6.808 -5.496 Dihedral: 40 9 31 10 6.280 5.258 Dihedral: 10 31 23 28 -6.768 -5.341 Dihedral: 28 23 12 14 6.001 4.829 Dihedral: 14 12 6 13 -6.700 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 97 -18979.0032966 -0.0001996 0.002010 0.018040 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614895Ha -20.4324846Ha 1.44E-02 90.2m 1 Ef -18978.608249Ha -20.4258394Ha 1.13E-02 90.3m 2 Ef -18978.615847Ha -20.4334372Ha 2.44E-03 90.3m 3 Ef -18978.615196Ha -20.4327864Ha 1.21E-03 90.4m 4 Ef -18978.615089Ha -20.4326791Ha 8.21E-04 90.4m 5 Ef -18978.615053Ha -20.4326434Ha 5.64E-04 90.5m 6 Ef -18978.615052Ha -20.4326418Ha 9.09E-05 90.5m 7 Ef -18978.615073Ha -20.4326628Ha 3.74E-05 90.6m 8 Ef -18978.615077Ha -20.4326670Ha 1.88E-05 90.6m 9 Ef -18978.615079Ha -20.4326685Ha 1.06E-05 90.7m 10 Ef -18978.615080Ha -20.4326695Ha 6.14E-06 90.7m 11 Ef -18978.615081Ha -20.4326705Ha 2.47E-06 90.7m 12 Ef -18978.615081Ha -20.4326711Ha 1.10E-06 90.8m 13 Ef -18978.615081Ha -20.4326712Ha 6.58E-07 90.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17069Ha -4.645eV Energy of Lowest Unoccupied Molecular Orbital: -0.11259Ha -3.064eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.828956 21.194889 17.712265 0.000300 0.000044 -0.000143 df S 14.427727 22.729175 21.321936 -0.000430 0.000032 -0.000718 df Au 15.834909 18.572832 8.807647 0.000188 -0.000586 0.000736 df S 13.163725 18.934488 5.064499 -0.000642 0.000595 -0.000251 df Au 18.007596 24.276687 13.246218 -0.000436 0.000063 -0.000226 df Au 21.831687 26.687866 16.240553 0.003367 0.006234 -0.000250 df Au 13.654314 25.327003 10.219542 -0.004876 0.004741 -0.000130 df Au 14.613655 15.491025 13.221727 0.000017 0.000070 -0.000521 df Au 10.672040 17.572764 16.271336 -0.007179 -0.000000 0.000274 df Au 16.000779 11.237156 10.194754 -0.001561 -0.006590 -0.000509 df Au 23.287688 22.503908 13.294849 0.000090 -0.000093 0.000274 df Au 27.400653 20.346095 15.487986 -0.006105 -0.001958 0.000136 df Au 21.963356 26.909437 10.960980 -0.003120 -0.006166 -0.000491 df Au 27.011375 20.230357 10.215913 0.005981 0.002605 -0.000224 df Au 13.532071 20.967633 13.283950 -0.000522 -0.000165 -0.000086 df S 9.043768 15.551496 19.994051 -0.000131 -0.000424 0.000231 df S 29.120852 18.871685 6.430454 0.000542 0.000181 0.000066 df Au 24.013020 16.950162 13.288478 -0.000151 -0.000199 -0.000239 df Au 21.881369 19.474551 17.720530 -0.000494 -0.000213 -0.000232 df S 24.377163 20.642599 21.413974 0.000264 0.000404 0.000421 df Au 20.155792 21.725801 8.788830 0.000213 -0.000259 -0.000289 df S 21.910106 23.898218 5.139619 -0.000233 -0.000072 0.000876 df Au 24.123406 12.472394 16.312518 0.003575 -0.006283 0.000411 df S 21.328572 31.213556 9.494737 -0.000445 -0.000272 -0.000077 df S 20.945601 28.963564 20.051879 -0.000024 0.000307 -0.000400 df Au 19.789101 13.312107 13.301449 -0.000057 0.000778 -0.000212 df S 26.599811 12.110682 20.094815 -0.000394 0.000127 0.000112 df Au 24.260759 12.193597 11.020983 -0.003904 0.005933 -0.000296 df S 28.349378 10.647193 9.600087 0.000096 0.000469 0.000525 df S 31.472255 18.813366 16.941581 0.000107 0.000291 -0.000172 df Au 15.802728 10.874840 15.477888 0.001805 0.006903 0.000577 df S 12.482553 8.026504 16.865725 -0.000529 0.000028 0.000068 df S 13.817553 10.174237 6.372988 0.000313 -0.000429 0.000498 df S 13.830632 27.717217 6.370920 0.000196 0.000362 0.000415 df Au 17.837749 15.957705 17.725426 -0.000106 -0.000066 0.000566 df S 17.654128 13.150796 21.363403 0.000073 -0.000863 -0.000654 df Au 20.763695 16.437456 8.816966 -0.000149 0.000745 0.000393 df S 21.817265 13.926339 5.094612 -0.000160 -0.000473 -0.000050 df Au 13.437358 25.625710 15.494743 0.004994 -0.004426 0.000382 df Au 10.357240 17.654982 10.984468 0.006960 0.000243 0.000053 df S 7.006378 14.912112 9.476378 0.000371 0.000118 0.000558 df S 12.670384 29.874029 17.035487 0.000294 0.000197 -0.000004 df Au 10.709748 11.736906 18.500889 -0.000154 -0.000232 -0.000010 df Au 10.383187 12.526014 7.885789 -0.000347 0.000176 0.000036 df Au 16.787338 29.469551 18.615124 -0.000164 0.000021 -0.000169 df Au 17.582498 29.519716 7.860477 0.000119 -0.000058 0.000013 df Au 29.075710 15.438707 18.531815 0.000203 -0.000254 -0.000303 df Au 28.755303 14.735719 7.960592 0.000156 -0.000246 -0.000182 df Au 20.856810 10.080859 7.137999 0.000028 -0.000256 0.000312 df S 19.888623 6.097546 8.908600 -0.000175 0.000379 0.000049 df Au 20.921197 6.546276 13.205335 0.000064 0.000135 0.000058 df Au 19.818667 9.871952 19.259203 -0.000129 0.000389 -0.000130 df S 22.047434 6.421170 17.494372 -0.000331 -0.000781 -0.000112 df Au 25.677421 24.978304 7.269185 0.000584 -0.000376 0.000645 df S 29.588377 26.132464 9.091884 -0.000609 0.000004 0.000641 df Au 28.636996 26.774674 13.374457 0.000084 -0.000184 -0.000696 df Au 26.211853 24.174475 19.404196 0.000449 0.000371 -0.000166 df S 28.136130 27.810241 17.666516 -0.000899 0.000034 0.000224 df Au 10.289089 21.677545 7.074099 -0.000011 0.000009 0.000415 df S 7.259509 24.485427 8.771725 0.000444 0.000193 -0.000581 df Au 7.091446 23.364393 13.064350 0.000203 -0.000082 0.000237 df Au 10.526179 22.534987 19.170819 -0.000075 -0.000439 0.000012 df S 6.449828 22.394978 17.346385 0.000136 0.000260 0.000013 df Au 18.889577 18.891633 13.255374 -0.000074 -0.000381 -0.000294 df C 5.455212 16.281007 6.689438 0.000104 -0.000420 0.000464 df C 12.903519 6.839077 6.665231 0.000147 0.000713 0.000098 df C 5.603170 15.390278 19.563807 0.000702 0.000040 0.000062 df C 13.595336 6.171229 19.578080 -0.000009 0.000000 -0.000461 df C 4.698291 25.085624 18.664712 -0.000289 0.000251 0.000343 df C 4.180322 23.527748 7.481229 -0.000489 -0.000139 -0.000301 df C 15.014306 20.936945 2.922004 -0.000194 -0.000701 0.000150 df C 14.367589 20.032975 23.505448 -0.000145 0.000529 -0.000224 df C 10.518263 29.769275 19.753218 0.000194 0.000058 -0.000636 df C 22.489114 32.058403 19.761145 -0.000310 -0.000517 0.000003 df C 23.388057 31.866407 6.779012 -0.000094 0.000088 0.000442 df C 11.378550 30.162448 6.627103 0.000295 -0.000438 0.000085 df C 22.883605 21.362437 2.975679 -0.000078 0.000197 0.000470 df C 30.316733 29.290417 7.846299 -0.000054 -0.000011 -0.000354 df C 31.378264 27.946562 18.915677 0.000884 -0.000212 0.000439 df C 21.997960 21.962871 23.566397 0.000188 -0.000340 0.000025 df C 32.484930 20.609245 19.729879 -0.000291 -0.000130 -0.000616 df C 28.528173 9.238559 19.757856 0.000062 0.000589 0.000304 df C 27.961334 8.554574 6.857118 0.000334 0.000206 0.000332 df C 32.458376 19.743517 6.813693 -0.000672 -0.000304 0.000046 df C 19.142638 14.526873 2.968288 0.000462 0.000121 -0.000117 df C 22.244332 3.855171 7.688075 0.000381 -0.000135 -0.000170 df C 20.575562 3.542394 18.752065 -0.000194 0.000057 0.000126 df C 20.003330 14.509813 23.528409 -0.000483 -0.000300 -0.000115 df H 4.541358 14.754898 5.620949 -0.000542 -0.000184 -0.000292 df H 6.807730 17.293620 5.491767 0.000086 0.000160 -0.000018 df H 4.009263 17.597885 7.378333 -0.000087 0.000670 0.000119 df H 12.026964 6.448682 8.499289 -0.000137 -0.000392 0.000129 df H 14.625461 5.703852 6.451978 -0.000172 -0.000207 -0.000205 df H 11.573035 6.420521 5.129009 -0.000125 0.000127 -0.000380 df H 4.843798 14.136939 21.033591 -0.000023 -0.000306 0.000647 df H 5.097321 14.681379 17.685683 -0.000649 0.000078 -0.000253 df H 4.859854 17.311708 19.804452 -0.000411 0.000207 0.000010 df H 14.733201 4.613595 18.817805 0.000413 -0.000160 -0.000283 df H 11.947749 5.399609 20.575631 -0.000148 -0.000623 0.000189 df H 14.749068 7.315401 20.861186 0.000141 0.000135 -0.000071 df H 4.491207 24.750290 20.699591 0.000251 -0.000201 0.000037 df H 2.836732 25.136130 17.754300 0.000205 0.000202 -0.000269 df H 5.691041 26.865628 18.338982 -0.000065 -0.000681 0.000304 df H 3.807352 21.526045 7.823733 0.000063 0.000116 -0.000543 df H 4.210214 23.902381 5.441849 0.000287 -0.000053 -0.000118 df H 2.726576 24.685258 8.401877 -0.000115 -0.000157 0.000552 df H 13.816415 21.468377 1.312418 0.000056 0.000070 -0.000636 df H 16.601163 19.778935 2.259271 0.000149 -0.000655 -0.000011 df H 15.726730 22.635625 3.865529 0.000007 0.000047 -0.000444 df H 16.261739 19.898626 24.339904 0.000198 0.000260 0.000289 df H 13.888388 18.264315 22.542067 0.000036 -0.000187 0.000198 df H 12.983673 20.430458 24.998904 0.000137 0.000031 0.000546 df H 10.970149 28.211844 21.040495 -0.000298 -0.000108 -0.000009 df H 8.608010 29.505482 18.994569 -0.000202 -0.000437 -0.000113 df H 10.619791 31.588098 20.748178 -0.000553 0.000371 0.000175 df H 22.125779 32.935860 17.921504 0.000544 0.000636 -0.000128 df H 24.527352 31.751185 19.992711 0.000315 0.000316 0.000040 df H 21.764881 33.262025 21.288691 -0.000441 0.000085 0.000501 df H 22.673871 33.547694 5.793825 0.000253 0.000757 -0.000230 df H 23.480915 30.250403 5.488041 0.000232 -0.000147 0.000086 df H 25.276938 32.257899 7.537086 0.000419 -0.000348 0.000306 df H 9.547659 29.227331 6.350467 -0.000502 -0.000068 -0.000256 df H 11.709422 31.548964 5.118788 0.000072 0.000360 -0.000331 df H 11.419574 31.096215 8.474395 -0.000224 0.000578 0.000216 df H 24.161051 22.172981 1.554060 0.000490 0.000295 -0.000828 df H 21.160233 20.675466 2.047412 -0.000374 0.000225 -0.000483 df H 23.824519 19.815735 3.978988 0.000226 -0.000033 0.000013 df H 30.588561 29.116216 5.797737 0.000095 -0.000096 -0.000255 df H 32.069310 29.944448 8.740355 -0.000392 0.000317 0.000059 df H 28.786512 30.617282 8.246364 0.000221 -0.000550 -0.000223 df H 32.322896 29.558903 18.013729 0.000094 0.000009 -0.000569 df H 32.422206 26.208347 18.515636 0.000397 -0.000195 0.000042 df H 31.245234 28.249221 20.963177 -0.000569 0.000137 0.000346 df H 20.914357 20.353528 24.296697 0.000286 -0.000573 -0.000188 df H 20.733293 23.281132 22.593276 -0.000115 -0.000356 -0.000069 df H 22.973233 22.919170 25.128317 0.000015 0.000005 0.000501 df H 33.236913 22.418816 19.055814 -0.000202 0.000458 -0.000129 df H 33.996372 19.546595 20.674148 0.000590 0.000131 -0.000110 df H 30.913636 20.950759 21.034587 -0.000284 0.000082 0.000234 df H 29.439237 9.148175 17.899947 0.000352 -0.000487 -0.000612 df H 27.263345 7.611612 19.999012 0.000079 -0.000521 0.000097 df H 29.960317 9.260806 21.261909 0.000599 -0.000017 0.000764 df H 27.489927 6.674571 7.594040 -0.000392 -0.000324 0.000291 df H 29.762737 8.461592 5.830309 0.000381 -0.000556 -0.000409 df H 26.448646 9.214799 5.607623 -0.000130 0.000273 0.000063 df H 32.590546 21.803587 6.607208 0.000316 0.000265 -0.000341 df H 33.526148 18.803818 5.302105 0.000062 -0.000323 -0.000759 df H 33.184933 19.173160 8.666909 0.000305 -0.000043 0.000541 df H 19.184215 13.144535 1.421768 -0.000203 -0.000029 -0.000676 df H 19.419929 16.435676 2.209568 0.000095 0.000288 0.000385 df H 17.332012 14.429816 3.965247 0.000278 0.000481 -0.000160 df H 22.053603 3.789782 5.624017 0.000014 0.000094 -0.000209 df H 21.810433 1.995356 8.497893 -0.000084 0.000005 0.000050 df H 24.163697 4.415005 8.209480 -0.000129 -0.000286 0.000117 df H 20.832939 3.558139 20.809403 0.000294 0.000075 0.000019 df H 21.571783 1.919555 17.932623 0.000211 0.000229 0.000255 df H 18.567076 3.455378 18.278656 0.000350 0.000200 -0.000083 df H 21.798691 14.889647 22.572792 -0.000124 0.000146 0.000204 df H 20.298046 13.188368 25.100385 0.000186 0.000175 0.000449 df H 19.196063 16.280592 24.245704 -0.000159 0.000389 0.000116 df binding energy -20.8209035Ha -566.56585eV -13065.575kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2635449Ha Electrostatic = -2.8136384Ha Exchange-correlation = 7.3385897Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3882322Ha ===================== Total DFT-D energy = -18979.0033135Ha Total Energy Binding E Time Iter Ef -18979.003314Ha -20.8209035Ha 91.1m 15 Df binding energy extrapolated to T=0K -20.8209035 Ha -566.56585 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 98 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.905500 11.215852 9.372927 2 S 7.634824 12.027762 11.283083 3 Au 8.379473 9.828319 4.660806 4 S 6.965943 10.019700 2.680017 5 Au 9.529209 12.846670 7.009597 6 Au 11.552831 14.122610 8.594131 7 Au 7.225552 13.402473 5.407949 8 Au 7.733213 8.197498 6.996637 9 Au 5.647400 9.299106 8.610420 10 Au 8.467248 5.946447 5.394832 11 Au 12.323314 11.908555 7.035331 12 Au 14.499801 10.766690 8.195889 13 Au 11.622507 14.239861 5.800301 14 Au 14.293804 10.705444 5.406028 15 Au 7.160863 11.095594 7.029564 16 S 4.785756 8.229497 10.580396 17 S 15.410091 9.986466 3.402850 18 Au 12.707143 8.969639 7.031960 19 Au 11.579122 10.305488 9.377301 20 S 12.899839 10.923593 11.331787 21 Au 10.665986 11.496799 4.650848 22 S 11.594329 12.646392 2.719769 23 Au 12.765557 6.600107 8.632213 24 S 11.286594 16.517502 5.024398 25 S 11.083935 15.326858 10.610997 26 Au 10.471941 7.044464 7.038824 27 S 14.076014 6.408697 10.633718 28 Au 12.838241 6.452574 5.832053 29 S 15.001845 5.634252 5.080147 30 S 16.654400 9.955605 8.965099 31 Au 8.362444 5.754718 8.190545 32 S 6.605482 4.247443 8.924957 33 S 7.311934 5.383974 3.372440 34 S 7.318855 14.667320 3.371346 35 Au 9.439330 8.444454 9.379891 36 S 9.342162 6.959101 11.305026 37 Au 10.987674 8.698327 4.665738 38 S 11.545199 7.369501 2.695952 39 Au 7.110744 13.560542 8.199465 40 Au 5.480815 9.342614 5.812730 41 S 3.707616 7.891150 5.014683 42 S 6.704878 15.808655 9.014791 43 Au 5.667354 6.210903 9.790249 44 Au 5.494546 6.628481 4.172980 45 Au 8.883477 15.594615 9.850699 46 Au 9.304257 15.621161 4.159586 47 Au 15.386203 8.169812 9.806614 48 Au 15.216651 7.797807 4.212564 49 Au 11.036948 5.334561 3.777266 50 S 10.524606 3.226682 4.714228 51 Au 11.071020 3.464140 6.987962 52 Au 10.487587 5.224012 10.191531 53 S 11.667000 3.397937 9.257623 54 Au 13.587906 13.217949 3.846687 55 S 15.657495 13.828705 4.811218 56 Au 15.154046 14.168547 7.077458 57 Au 13.870715 12.792581 10.268258 58 S 14.888999 14.716546 9.348718 59 Au 5.444751 11.471263 3.743452 60 S 3.841567 12.957130 4.641797 61 Au 3.752632 12.363904 6.913356 62 Au 5.570214 11.925001 10.144760 63 S 3.413102 11.850912 9.179312 64 Au 9.995934 9.997022 7.014442 65 C 2.886774 8.615538 3.539898 66 C 6.828248 3.619084 3.527088 67 C 2.965070 8.144184 10.352721 68 C 7.194342 3.265674 10.360274 69 C 2.486228 13.274740 9.876940 70 C 2.212131 12.450348 3.958896 71 C 7.945229 11.079354 1.546258 72 C 7.603001 10.600994 12.438547 73 C 5.566025 15.753222 10.452953 74 C 11.900727 16.964576 10.457147 75 C 12.376427 16.862977 3.587299 76 C 6.021269 15.961280 3.506912 77 C 12.109482 11.304515 1.574661 78 C 16.042924 15.499821 4.152083 79 C 16.604662 14.788684 10.009745 80 C 11.640819 11.622251 12.470800 81 C 17.190285 10.905943 10.440603 82 C 15.096459 4.888835 10.455407 83 C 14.796501 4.526886 3.628630 84 C 17.176233 10.447819 3.605651 85 C 10.129848 7.687290 1.570750 86 C 11.771194 2.040069 4.068354 87 C 10.888118 1.874554 9.923165 88 C 10.585306 7.678262 12.450698 89 H 2.403183 7.807956 2.974478 90 H 3.602496 9.151390 2.906118 91 H 2.121610 9.312400 3.904446 92 H 6.364395 3.412496 4.497630 93 H 7.739460 3.018349 3.414240 94 H 6.124186 3.397593 2.714155 95 H 2.563228 7.480946 11.130497 96 H 2.697386 7.769051 9.358860 97 H 2.571724 9.160961 10.480065 98 H 7.796474 2.441410 9.957954 99 H 6.322476 2.857350 10.888155 100 H 7.804871 3.871144 11.039264 101 H 2.376645 13.097289 10.953752 102 H 1.501134 13.301467 9.395171 103 H 3.011569 14.216678 9.704572 104 H 2.014764 11.391093 4.140141 105 H 2.227950 12.648595 2.879702 106 H 1.442842 13.062876 4.446082 107 H 7.311332 11.360576 0.694502 108 H 8.784957 10.466562 1.195555 109 H 8.322227 11.978257 2.045550 110 H 8.605341 10.529899 12.880122 111 H 7.349418 9.665059 11.928748 112 H 6.870664 10.811333 13.228850 113 H 5.805153 14.929065 11.134151 114 H 4.555163 15.613629 10.051493 115 H 5.619751 16.715702 10.979463 116 H 11.708458 17.428907 9.483652 117 H 12.979316 16.802004 10.579687 118 H 11.517479 17.601505 11.265490 119 H 11.998496 17.752675 3.065960 120 H 12.425565 16.007824 2.904146 121 H 13.375979 17.070145 3.988454 122 H 5.052404 15.466437 3.360522 123 H 6.196359 16.694993 2.708746 124 H 6.042978 16.455408 4.484457 125 H 12.785478 11.733436 0.822373 126 H 11.197513 10.940985 1.083444 127 H 12.607392 10.486036 2.105590 128 H 16.186769 15.407638 3.068031 129 H 16.970348 15.845919 4.625197 130 H 15.233166 16.201968 4.363788 131 H 17.104540 15.641898 9.532455 132 H 17.157093 13.868860 9.798053 133 H 16.534266 14.948844 11.093235 134 H 11.067401 10.770623 12.857258 135 H 10.971586 12.319844 11.955847 136 H 12.156911 12.128303 13.297333 137 H 17.588217 11.863526 10.083903 138 H 17.990105 10.343613 10.940288 139 H 16.358792 11.086664 11.131024 140 H 15.578574 4.841006 9.472244 141 H 14.427141 4.027892 10.583022 142 H 15.854317 4.900607 11.251318 143 H 14.547043 3.532031 4.018593 144 H 15.749762 4.477682 3.085267 145 H 13.996021 4.876261 2.967426 146 H 17.246174 11.537962 3.496384 147 H 17.741274 9.950552 2.805753 148 H 17.560710 10.145999 4.586331 149 H 10.151850 6.955789 0.752367 150 H 10.276584 8.697385 1.169253 151 H 9.171706 7.635930 2.098318 152 H 11.670264 2.005466 2.976102 153 H 11.541584 1.055897 4.496891 154 H 12.786878 2.336320 4.344270 155 H 11.024317 1.882886 11.011862 156 H 11.415296 1.015785 9.489536 157 H 9.825274 1.828507 9.672648 158 H 11.535370 7.879262 11.945007 159 H 10.741263 6.978984 13.282552 160 H 10.158119 8.615318 12.830274 ---------------------------------------------------------------------- Energy is -20.820903494 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.721 4.544 Dihedral: 7 39 9 40 -6.805 -5.496 Dihedral: 40 9 31 10 6.259 5.258 Dihedral: 10 31 23 28 -6.702 -5.341 Dihedral: 28 23 12 14 5.952 4.829 Dihedral: 14 12 6 13 -6.672 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 98 -18979.0033135 -0.0000170 0.001693 0.008900 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614807Ha -20.4323969Ha 1.44E-02 91.2m 1 Ef -18978.608075Ha -20.4256650Ha 1.12E-02 91.2m 2 Ef -18978.615659Ha -20.4332494Ha 2.43E-03 91.3m 3 Ef -18978.615001Ha -20.4325910Ha 1.18E-03 91.3m 4 Ef -18978.614896Ha -20.4324857Ha 7.92E-04 91.4m 5 Ef -18978.614864Ha -20.4324543Ha 5.55E-04 91.4m 6 Ef -18978.614866Ha -20.4324556Ha 9.09E-05 91.4m 7 Ef -18978.614887Ha -20.4324767Ha 3.74E-05 91.5m 8 Ef -18978.614891Ha -20.4324809Ha 1.88E-05 91.5m 9 Ef -18978.614892Ha -20.4324824Ha 1.06E-05 91.6m 10 Ef -18978.614893Ha -20.4324833Ha 6.24E-06 91.6m 11 Ef -18978.614894Ha -20.4324844Ha 2.49E-06 91.7m 12 Ef -18978.614895Ha -20.4324849Ha 1.12E-06 91.7m 13 Ef -18978.614895Ha -20.4324850Ha 6.76E-07 91.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17065Ha -4.644eV Energy of Lowest Unoccupied Molecular Orbital: -0.11255Ha -3.063eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.828223 21.196949 17.716956 0.000098 0.000204 0.000026 df S 14.427713 22.727230 21.327044 -0.000360 -0.000407 -0.000370 df Au 15.837176 18.569935 8.804212 0.000363 -0.000663 0.000765 df S 13.163614 18.938200 5.060492 -0.000628 0.000752 -0.000451 df Au 18.009131 24.275545 13.248235 -0.000298 -0.000072 -0.000265 df Au 21.832721 26.688677 16.244329 0.003368 0.006390 -0.000021 df Au 13.654443 25.326228 10.218924 -0.004899 0.004813 -0.000279 df Au 14.615693 15.492516 13.224182 -0.000169 0.000360 -0.000316 df Au 10.677409 17.571846 16.271304 -0.006966 -0.000091 0.000260 df Au 16.003047 11.232739 10.191257 -0.001639 -0.006876 -0.001024 df Au 23.287660 22.503454 13.296752 0.000102 -0.000026 0.000180 df Au 27.396948 20.346755 15.492041 -0.006283 -0.001875 0.000166 df Au 21.963104 26.903900 10.963484 -0.003183 -0.006638 -0.000218 df Au 27.012793 20.230306 10.218349 0.005986 0.002601 -0.000193 df Au 13.536281 20.965873 13.285130 -0.000482 -0.000022 0.000122 df S 9.043682 15.552425 19.991853 -0.000096 -0.000490 0.000093 df S 29.120459 18.870307 6.431796 0.000482 -0.000066 -0.000012 df Au 24.008435 16.954000 13.289040 -0.000243 -0.000043 -0.000272 df Au 21.882621 19.474787 17.726459 -0.000204 -0.000152 0.000087 df S 24.375028 20.646558 21.417187 -0.000127 0.000736 0.000361 df Au 20.155513 21.726203 8.789489 0.000109 -0.000391 -0.000026 df S 21.911133 23.896847 5.134772 -0.000070 0.000092 0.000589 df Au 24.123094 12.473656 16.312927 0.003702 -0.006310 0.000765 df S 21.331547 31.210817 9.493148 -0.000202 0.000044 -0.000296 df S 20.945139 28.963199 20.052938 -0.000071 0.000311 -0.000524 df Au 19.787888 13.316581 13.300652 0.000008 0.000824 -0.000185 df S 26.599357 12.110210 20.091699 -0.000191 -0.000015 -0.000173 df Au 24.256032 12.198142 11.017579 -0.004016 0.005973 -0.000350 df S 28.343382 10.645187 9.597149 0.000038 0.000207 0.000318 df S 31.470078 18.813932 16.943904 0.000209 0.000299 -0.000101 df Au 15.806530 10.874489 15.479024 0.001699 0.006803 0.000779 df S 12.488389 8.029080 16.868965 -0.000322 0.000066 0.000198 df S 13.816867 10.173896 6.373905 0.000313 -0.000410 0.000694 df S 13.830201 27.716681 6.371907 0.000249 0.000413 0.000502 df Au 17.837245 15.956739 17.724972 -0.000205 -0.000338 0.000609 df S 17.657832 13.154331 21.364904 0.000527 -0.000522 -0.000427 df Au 20.765584 16.437397 8.813748 -0.000166 0.000721 0.000361 df S 21.815761 13.923861 5.090626 -0.000369 -0.000544 -0.000155 df Au 13.436935 25.618173 15.495164 0.005064 -0.004801 0.000237 df Au 10.363710 17.654118 10.982154 0.007145 0.000244 0.000137 df S 7.007511 14.914308 9.473719 0.000153 0.000163 0.000270 df S 12.668388 29.867922 17.036562 -0.000017 0.000245 0.000147 df Au 10.713254 11.739223 18.501363 -0.000115 -0.000183 -0.000015 df Au 10.384106 12.527749 7.885200 -0.000328 0.000213 0.000030 df Au 16.787277 29.467125 18.616583 0.000051 0.000018 -0.000061 df Au 17.582397 29.517396 7.860349 -0.000117 -0.000155 -0.000080 df Au 29.072701 15.439435 18.533593 0.000048 -0.000392 -0.000208 df Au 28.752319 14.735335 7.960665 0.000114 -0.000112 -0.000224 df Au 20.855901 10.079662 7.133071 -0.000007 -0.000160 0.000186 df S 19.889169 6.098174 8.908355 -0.000293 0.000608 0.000115 df Au 20.919032 6.549529 13.205392 -0.000004 0.000156 -0.000042 df Au 19.818956 9.871937 19.264296 -0.000116 0.000384 -0.000040 df S 22.046077 6.423249 17.495545 -0.000241 -0.000459 -0.000114 df Au 25.676773 24.978860 7.264499 0.000669 -0.000373 0.000651 df S 29.585443 26.131461 9.088758 -0.000935 -0.000614 0.000504 df Au 28.634954 26.772303 13.373506 0.000036 -0.000148 -0.000568 df Au 26.212055 24.174156 19.407557 0.000343 0.000069 -0.000015 df S 28.136053 27.809754 17.665167 -0.001123 -0.000026 0.000050 df Au 10.287208 21.678090 7.069751 0.000043 -0.000063 0.000251 df S 7.258252 24.485077 8.772783 0.000510 0.000188 -0.000481 df Au 7.094030 23.362811 13.065413 0.000265 -0.000100 0.000261 df Au 10.526423 22.537724 19.175077 -0.000001 -0.000349 0.000038 df S 6.450968 22.395909 17.347902 0.000198 0.000191 -0.000008 df Au 18.889520 18.896241 13.254258 -0.000086 -0.000120 -0.000532 df C 5.457461 16.281059 6.687778 0.000340 -0.000537 0.000681 df C 12.903467 6.838886 6.666591 0.000161 0.000519 0.000119 df C 5.602678 15.390318 19.561905 0.000526 0.000096 0.000046 df C 13.595840 6.172397 19.581224 0.000007 -0.000011 -0.000516 df C 4.698118 25.088129 18.663553 -0.000420 0.000430 0.000347 df C 4.178250 23.527117 7.481764 -0.000750 -0.000174 -0.000342 df C 15.015888 20.942126 2.922569 -0.000278 -0.000737 0.000104 df C 14.366679 20.030168 23.503465 -0.000168 0.001079 -0.000673 df C 10.519546 29.767341 19.755525 0.000134 0.000020 -0.000683 df C 22.489058 32.057207 19.759086 -0.000220 -0.000492 -0.000063 df C 23.387722 31.864240 6.776798 -0.000064 0.000046 0.000533 df C 11.378307 30.162330 6.627261 0.000087 -0.000333 0.000057 df C 22.884029 21.356540 2.975311 -0.000011 -0.000523 0.000189 df C 30.317597 29.294573 7.847731 0.000159 0.000539 -0.000384 df C 31.379992 27.946486 18.915270 0.001284 -0.000147 0.000487 df C 21.996329 21.966506 23.566030 0.000424 -0.000461 -0.000119 df C 32.483323 20.609276 19.731357 -0.000283 -0.000074 -0.000633 df C 28.527186 9.240658 19.755898 -0.000095 0.001044 0.000360 df C 27.960027 8.554707 6.854037 0.000355 0.000275 0.000332 df C 32.458113 19.744696 6.815320 -0.000577 -0.000152 0.000064 df C 19.139223 14.525476 2.969074 0.000445 0.000221 -0.000052 df C 22.247110 3.854948 7.688005 0.000807 -0.000563 -0.000464 df C 20.573611 3.542135 18.752066 -0.000373 -0.000202 0.000399 df C 20.005783 14.509851 23.526615 -0.000990 -0.000692 -0.000561 df H 4.543114 14.755366 5.619759 -0.000600 -0.000017 -0.000186 df H 6.807873 17.295166 5.488735 0.000112 0.000160 -0.000092 df H 4.008550 17.594552 7.376125 -0.000125 0.000468 0.000086 df H 12.027406 6.449205 8.500582 -0.000142 -0.000300 0.000011 df H 14.625125 5.705089 6.450511 -0.000364 -0.000044 -0.000301 df H 11.573267 6.419986 5.131274 0.000097 0.000142 -0.000184 df H 4.844230 14.136505 21.031400 -0.000023 -0.000191 0.000617 df H 5.098120 14.681616 17.683413 -0.000575 0.000014 -0.000258 df H 4.858922 17.310884 19.805767 -0.000386 0.000110 0.000131 df H 14.728906 4.611699 18.821238 0.000235 -0.000087 -0.000255 df H 11.946198 5.404062 20.577240 -0.000064 -0.000629 0.000093 df H 14.751584 7.313779 20.864997 0.000123 0.000155 -0.000070 df H 4.492045 24.753501 20.698336 0.000240 -0.000231 -0.000086 df H 2.835553 25.138567 17.755403 0.000159 0.000229 -0.000147 df H 5.692535 26.866652 18.336286 -0.000020 -0.000786 0.000303 df H 3.808349 21.525917 7.827151 0.000200 0.000286 -0.000512 df H 4.210122 23.899414 5.442353 0.000277 -0.000027 0.000004 df H 2.722148 24.684457 8.398240 -0.000149 -0.000230 0.000376 df H 13.819696 21.477278 1.313400 0.000119 0.000012 -0.000570 df H 16.600576 19.782057 2.259119 0.000019 -0.000675 0.000049 df H 15.730641 22.637949 3.869675 0.000019 0.000083 -0.000380 df H 16.261418 19.895363 24.338115 0.000405 0.000368 0.000339 df H 13.886225 18.261693 22.538770 -0.000105 -0.000384 0.000114 df H 12.982658 20.424331 24.998180 0.000056 0.000008 0.000578 df H 10.970716 28.209665 21.042587 -0.000183 -0.000048 -0.000011 df H 8.607785 29.510576 18.999394 -0.000087 -0.000279 -0.000103 df H 10.626463 31.585652 20.749875 -0.000587 0.000221 0.000054 df H 22.123850 32.933355 17.919151 0.000456 0.000615 -0.000164 df H 24.526912 31.750467 19.992241 0.000221 0.000349 0.000162 df H 21.765714 33.260389 21.286802 -0.000345 -0.000071 0.000436 df H 22.668049 33.543113 5.792721 0.000286 0.000612 -0.000058 df H 23.482197 30.248466 5.485592 0.000171 -0.000132 0.000040 df H 25.276022 32.262640 7.532134 0.000331 -0.000243 0.000275 df H 9.547914 29.228203 6.348814 -0.000322 0.000051 -0.000267 df H 11.711090 31.547682 5.118930 0.000059 0.000194 -0.000278 df H 11.419097 31.094748 8.474938 -0.000196 0.000483 0.000184 df H 24.158518 22.168506 1.553967 0.000197 0.000231 -0.000397 df H 21.160474 20.669700 2.050411 -0.000071 0.000504 -0.000284 df H 23.828263 19.814948 3.979883 0.000109 0.000438 -0.000224 df H 30.587193 29.120204 5.799069 0.000068 -0.000167 -0.000186 df H 32.071681 29.947188 8.740301 -0.000261 0.000431 -0.000011 df H 28.786570 30.620153 8.249224 0.000148 -0.000560 -0.000265 df H 32.327097 29.559261 18.017336 0.000161 0.000001 -0.000390 df H 32.419654 26.206944 18.514091 0.000153 -0.000059 0.000106 df H 31.246477 28.246176 20.962687 -0.000502 0.000114 0.000177 df H 20.913639 20.357382 24.297248 0.000410 -0.000488 -0.000201 df H 20.732284 23.282032 22.589072 0.000017 -0.000439 -0.000148 df H 22.967384 22.925100 25.128929 -0.000098 -0.000065 0.000506 df H 33.241696 22.415407 19.057571 -0.000215 0.000178 -0.000016 df H 33.991505 19.544839 20.677070 0.000415 0.000332 -0.000259 df H 30.912626 20.955495 21.035064 -0.000180 0.000064 0.000198 df H 29.441139 9.148209 17.899358 0.000388 -0.000551 -0.000614 df H 27.262757 7.613266 19.996218 0.000139 -0.000508 0.000146 df H 29.957181 9.260093 21.261623 0.000505 -0.000129 0.000693 df H 27.492674 6.674373 7.590583 -0.000267 -0.000065 0.000230 df H 29.761938 8.463312 5.829177 0.000210 -0.000626 -0.000263 df H 26.447179 9.211373 5.603591 -0.000034 0.000194 0.000149 df H 32.589980 21.804567 6.605668 0.000362 0.000313 -0.000461 df H 33.525143 18.804197 5.304122 -0.000028 -0.000264 -0.000689 df H 33.184843 19.174036 8.668698 0.000340 -0.000165 0.000624 df H 19.177596 13.143128 1.422881 -0.000181 0.000101 -0.000629 df H 19.419420 16.432513 2.207459 0.000302 0.000164 0.000298 df H 17.331422 14.427455 3.971039 0.000318 0.000285 0.000011 df H 22.055246 3.792838 5.625146 -0.000059 0.000160 0.000176 df H 21.814201 1.995015 8.495771 0.000050 0.000244 -0.000090 df H 24.164490 4.415875 8.211500 -0.000459 -0.000380 0.000111 df H 20.828962 3.557953 20.809046 0.000321 0.000076 -0.000158 df H 21.569362 1.919333 17.933137 0.000005 0.000285 0.000306 df H 18.566967 3.454497 18.274215 0.000632 0.000136 -0.000138 df H 21.802095 14.888845 22.571182 0.000036 0.000129 0.000088 df H 20.300848 13.189855 25.099962 0.000184 0.000238 0.000529 df H 19.199975 16.280846 24.246144 -0.000242 0.000405 0.000214 df binding energy -20.8208084Ha -566.56326eV -13065.515kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2575719Ha Electrostatic = -2.8217685Ha Exchange-correlation = 7.3409330Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3883233Ha ===================== Total DFT-D energy = -18979.0032184Ha Total Energy Binding E Time Iter Ef -18979.003218Ha -20.8208084Ha 92.0m 15 Df binding energy extrapolated to T=0K -20.8208084 Ha -566.56326 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 99 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.905112 11.216942 9.375410 2 S 7.634817 12.026732 11.285786 3 Au 8.380673 9.826786 4.658988 4 S 6.965885 10.021664 2.677897 5 Au 9.530022 12.846065 7.010664 6 Au 11.553378 14.123040 8.596129 7 Au 7.225620 13.402063 5.407622 8 Au 7.734292 8.198286 6.997936 9 Au 5.650242 9.298621 8.610403 10 Au 8.468448 5.944109 5.392981 11 Au 12.323299 11.908315 7.036338 12 Au 14.497840 10.767039 8.198035 13 Au 11.622374 14.236931 5.801626 14 Au 14.294554 10.705417 5.407317 15 Au 7.163091 11.094662 7.030188 16 S 4.785710 8.229989 10.579233 17 S 15.409883 9.985737 3.403560 18 Au 12.704717 8.971670 7.032257 19 Au 11.579784 10.305613 9.380438 20 S 12.898709 10.925688 11.333487 21 Au 10.665838 11.497011 4.651197 22 S 11.594872 12.645667 2.717204 23 Au 12.765392 6.600774 8.632429 24 S 11.288168 16.516053 5.023558 25 S 11.083690 15.326665 10.611558 26 Au 10.471299 7.046831 7.038402 27 S 14.075774 6.408447 10.632069 28 Au 12.835740 6.454979 5.830252 29 S 14.998672 5.633190 5.078593 30 S 16.653248 9.955904 8.966328 31 Au 8.364455 5.754532 8.191147 32 S 6.608571 4.248806 8.926672 33 S 7.311571 5.383794 3.372925 34 S 7.318627 14.667036 3.371868 35 Au 9.439063 8.443943 9.379651 36 S 9.344122 6.960972 11.305820 37 Au 10.988674 8.698296 4.664035 38 S 11.544404 7.368190 2.693843 39 Au 7.110520 13.556554 8.199687 40 Au 5.484239 9.342157 5.811506 41 S 3.708215 7.892312 5.013276 42 S 6.703822 15.805423 9.015360 43 Au 5.669210 6.212129 9.790499 44 Au 5.495032 6.629399 4.172668 45 Au 8.883444 15.593331 9.851471 46 Au 9.304204 15.619933 4.159518 47 Au 15.384611 8.170197 9.807555 48 Au 15.215072 7.797604 4.212602 49 Au 11.036467 5.333927 3.774659 50 S 10.524895 3.227015 4.714099 51 Au 11.069875 3.465862 6.987992 52 Au 10.487740 5.224004 10.194226 53 S 11.666281 3.399037 9.258244 54 Au 13.587563 13.218243 3.844207 55 S 15.655942 13.828174 4.809564 56 Au 15.152965 14.167292 7.076955 57 Au 13.870822 12.792413 10.270037 58 S 14.888958 14.716288 9.348004 59 Au 5.443756 11.471551 3.741151 60 S 3.840902 12.956945 4.642357 61 Au 3.753999 12.363067 6.913919 62 Au 5.570343 11.926450 10.147014 63 S 3.413705 11.851405 9.180114 64 Au 9.995904 9.999460 7.013851 65 C 2.887964 8.615565 3.539020 66 C 6.828220 3.618982 3.527808 67 C 2.964810 8.144205 10.351714 68 C 7.194609 3.266292 10.361937 69 C 2.486137 13.276066 9.876327 70 C 2.211035 12.450014 3.959179 71 C 7.946066 11.082096 1.546557 72 C 7.602519 10.599508 12.437498 73 C 5.566704 15.752199 10.454174 74 C 11.900697 16.963944 10.456058 75 C 12.376250 16.861830 3.586127 76 C 6.021141 15.961218 3.506995 77 C 12.109707 11.301394 1.574467 78 C 16.043381 15.502020 4.152840 79 C 16.605577 14.788643 10.009530 80 C 11.639956 11.624174 12.470606 81 C 17.189434 10.905959 10.441384 82 C 15.095937 4.889945 10.454371 83 C 14.795809 4.526956 3.627000 84 C 17.176094 10.448443 3.606512 85 C 10.128041 7.686551 1.571166 86 C 11.772663 2.039951 4.068317 87 C 10.887086 1.874417 9.923166 88 C 10.586604 7.678283 12.449748 89 H 2.404112 7.808204 2.973849 90 H 3.602571 9.152207 2.904513 91 H 2.121233 9.310636 3.903277 92 H 6.364629 3.412772 4.498314 93 H 7.739283 3.019003 3.413463 94 H 6.124309 3.397310 2.715353 95 H 2.563456 7.480716 11.129338 96 H 2.697809 7.769177 9.357659 97 H 2.571231 9.160525 10.480760 98 H 7.794202 2.440406 9.959770 99 H 6.321656 2.859706 10.889007 100 H 7.806202 3.870285 11.041281 101 H 2.377088 13.098989 10.953088 102 H 1.500510 13.302757 9.395755 103 H 3.012360 14.217220 9.703145 104 H 2.015291 11.391025 4.141950 105 H 2.227901 12.647025 2.879969 106 H 1.440498 13.062452 4.444157 107 H 7.313068 11.365286 0.695021 108 H 8.784647 10.468214 1.195474 109 H 8.324297 11.979487 2.047744 110 H 8.605172 10.528173 12.879176 111 H 7.348274 9.663672 11.927004 112 H 6.870127 10.808090 13.228467 113 H 5.805453 14.927912 11.135257 114 H 4.555044 15.616324 10.054046 115 H 5.623282 16.714407 10.980361 116 H 11.707437 17.427581 9.482406 117 H 12.979083 16.801624 10.579438 118 H 11.517920 17.600640 11.264491 119 H 11.995415 17.750251 3.065376 120 H 12.426243 16.006799 2.902850 121 H 13.375495 17.072654 3.985834 122 H 5.052538 15.466899 3.359648 123 H 6.197242 16.694314 2.708821 124 H 6.042726 16.454632 4.484744 125 H 12.784137 11.731068 0.822324 126 H 11.197641 10.937934 1.085031 127 H 12.609374 10.485619 2.106064 128 H 16.186046 15.409748 3.068735 129 H 16.971603 15.847369 4.625168 130 H 15.233197 16.203487 4.365301 131 H 17.106763 15.642088 9.534364 132 H 17.155742 13.868118 9.797235 133 H 16.534924 14.947233 11.092976 134 H 11.067021 10.772662 12.857550 135 H 10.971052 12.320321 11.953622 136 H 12.153816 12.131441 13.297657 137 H 17.590748 11.861723 10.084832 138 H 17.987530 10.342683 10.941834 139 H 16.358257 11.089171 11.131277 140 H 15.579580 4.841023 9.471932 141 H 14.426830 4.028767 10.581543 142 H 15.852657 4.900230 11.251167 143 H 14.548497 3.531926 4.016763 144 H 15.749339 4.478592 3.084668 145 H 13.995245 4.874449 2.965293 146 H 17.245875 11.538480 3.495569 147 H 17.740742 9.950753 2.806820 148 H 17.560663 10.146463 4.587277 149 H 10.148347 6.955044 0.752956 150 H 10.276315 8.695711 1.168137 151 H 9.171393 7.634681 2.101383 152 H 11.671133 2.007084 2.976699 153 H 11.543578 1.055716 4.495768 154 H 12.787298 2.336780 4.345339 155 H 11.022212 1.882788 11.011673 156 H 11.414015 1.015667 9.489807 157 H 9.825216 1.828041 9.670298 158 H 11.537172 7.878837 11.944155 159 H 10.742746 6.979771 13.282328 160 H 10.160189 8.615452 12.830507 ---------------------------------------------------------------------- Energy is -20.820808387 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.582 4.544 Dihedral: 7 39 9 40 -6.773 -5.496 Dihedral: 40 9 31 10 6.205 5.258 Dihedral: 10 31 23 28 -6.612 -5.341 Dihedral: 28 23 12 14 5.837 4.829 Dihedral: 14 12 6 13 -6.578 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 99 -18979.0032184 0.0000951 0.001284 0.016889 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614635Ha -20.4322253Ha 1.44E-02 92.1m 1 Ef -18978.607886Ha -20.4254755Ha 1.12E-02 92.1m 2 Ef -18978.615477Ha -20.4330668Ha 2.43E-03 92.2m 3 Ef -18978.614825Ha -20.4324146Ha 1.19E-03 92.2m 4 Ef -18978.614720Ha -20.4323098Ha 8.00E-04 92.3m 5 Ef -18978.614688Ha -20.4322779Ha 5.64E-04 92.3m 6 Ef -18978.614687Ha -20.4322774Ha 9.09E-05 92.4m 7 Ef -18978.614708Ha -20.4322983Ha 3.73E-05 92.4m 8 Ef -18978.614712Ha -20.4323023Ha 1.88E-05 92.5m 9 Ef -18978.614714Ha -20.4323038Ha 1.05E-05 92.5m 10 Ef -18978.614715Ha -20.4323048Ha 6.06E-06 92.6m 11 Ef -18978.614716Ha -20.4323059Ha 2.47E-06 92.6m 12 Ef -18978.614716Ha -20.4323064Ha 1.10E-06 92.7m 13 Ef -18978.614717Ha -20.4323066Ha 6.65E-07 92.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17061Ha -4.642eV Energy of Lowest Unoccupied Molecular Orbital: -0.11255Ha -3.063eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.827199 21.197945 17.721059 -0.000051 0.000331 0.000148 df S 14.427877 22.722730 21.332669 -0.000211 -0.000597 -0.000101 df Au 15.839229 18.568118 8.801173 0.000417 -0.000722 0.000653 df S 13.166652 18.943240 5.057063 -0.000546 0.000587 -0.000465 df Au 18.010865 24.273449 13.250413 -0.000116 -0.000264 -0.000286 df Au 21.834254 26.689935 16.247462 0.003387 0.006534 0.000215 df Au 13.653386 25.325472 10.218510 -0.004962 0.004854 -0.000449 df Au 14.617374 15.494067 13.227565 -0.000265 0.000575 -0.000078 df Au 10.681231 17.570773 16.271537 -0.006810 -0.000200 0.000373 df Au 16.005405 11.228857 10.189814 -0.001628 -0.007084 -0.001315 df Au 23.287727 22.503368 13.297993 0.000096 0.000048 0.000104 df Au 27.392831 20.348030 15.497111 -0.006447 -0.001774 0.000270 df Au 21.962280 26.898729 10.964137 -0.003234 -0.007055 -0.000022 df Au 27.014645 20.230215 10.220043 0.006047 0.002573 -0.000297 df Au 13.539752 20.964942 13.286304 -0.000415 0.000159 0.000302 df S 9.043636 15.552901 19.989929 0.000032 -0.000445 -0.000035 df S 29.118844 18.868286 6.432898 0.000187 -0.000243 -0.000070 df Au 24.004558 16.957266 13.289371 -0.000332 0.000106 -0.000260 df Au 21.883254 19.474862 17.730724 0.000011 -0.000102 0.000339 df S 24.370589 20.650205 21.419927 -0.000317 0.000767 0.000186 df Au 20.156325 21.727454 8.789106 0.000059 -0.000383 0.000115 df S 21.914174 23.893631 5.129035 0.000163 0.000228 0.000291 df Au 24.123736 12.474575 16.312118 0.003765 -0.006316 0.001006 df S 21.335937 31.208821 9.490371 -0.000007 0.000338 -0.000373 df S 20.944441 28.962741 20.054207 -0.000103 0.000175 -0.000567 df Au 19.786916 13.318521 13.300532 0.000003 0.000789 -0.000136 df S 26.600096 12.110162 20.088869 -0.000010 -0.000111 -0.000321 df Au 24.251139 12.201321 11.013148 -0.004129 0.005980 -0.000408 df S 28.337219 10.641187 9.592978 0.000040 -0.000068 0.000098 df S 31.468525 18.815969 16.946722 0.000277 0.000201 -0.000159 df Au 15.810291 10.873819 15.481119 0.001640 0.006739 0.000906 df S 12.494995 8.029619 16.873356 -0.000137 0.000062 0.000205 df S 13.815821 10.175002 6.374243 0.000289 -0.000207 0.000743 df S 13.829947 27.715614 6.372117 0.000238 0.000324 0.000496 df Au 17.837671 15.954795 17.723676 -0.000260 -0.000530 0.000545 df S 17.662599 13.158690 21.368479 0.000664 -0.000221 -0.000169 df Au 20.766615 16.435588 8.811176 -0.000150 0.000556 0.000233 df S 21.811849 13.923130 5.086030 -0.000369 -0.000466 -0.000141 df Au 13.436339 25.611681 15.497196 0.005074 -0.005104 0.000193 df Au 10.369316 17.654863 10.978061 0.007263 0.000294 0.000097 df S 7.007332 14.917234 9.470285 -0.000113 0.000128 0.000045 df S 12.664779 29.862287 17.039283 -0.000267 0.000284 0.000161 df Au 10.717088 11.740234 18.502704 -0.000092 -0.000144 -0.000006 df Au 10.385009 12.530000 7.884902 -0.000235 0.000175 0.000021 df Au 16.786192 29.464986 18.618486 0.000208 0.000043 0.000021 df Au 17.583370 29.515661 7.859514 -0.000263 -0.000178 -0.000147 df Au 29.070466 15.441917 18.535658 -0.000053 -0.000424 -0.000135 df Au 28.748990 14.733969 7.961063 0.000096 0.000024 -0.000231 df Au 20.853575 10.078409 7.127140 -0.000050 -0.000053 0.000018 df S 19.890540 6.096523 8.906998 -0.000359 0.000556 0.000108 df Au 20.917236 6.550730 13.205062 -0.000067 0.000132 -0.000138 df Au 19.820442 9.871018 19.269620 -0.000020 0.000200 -0.000027 df S 22.045139 6.424157 17.496916 -0.000017 -0.000065 -0.000092 df Au 25.676982 24.979121 7.259007 0.000518 -0.000385 0.000541 df S 29.585460 26.132209 9.085170 -0.000882 -0.001111 0.000241 df Au 28.634729 26.771409 13.373934 -0.000060 -0.000050 -0.000206 df Au 26.210442 24.174987 19.410599 0.000193 -0.000220 0.000139 df S 28.139042 27.810342 17.664568 -0.000928 0.000030 -0.000119 df Au 10.286042 21.680738 7.064971 0.000070 -0.000083 0.000078 df S 7.254427 24.485414 8.773185 0.000403 0.000243 -0.000317 df Au 7.094050 23.362713 13.065315 0.000303 -0.000055 0.000149 df Au 10.525978 22.539281 19.178675 0.000036 -0.000227 0.000038 df S 6.450083 22.397405 17.349129 0.000129 -0.000015 0.000009 df Au 18.889486 18.900181 13.254090 -0.000112 0.000165 -0.000571 df C 5.459612 16.283049 6.684059 0.000341 -0.000387 0.000623 df C 12.901562 6.839021 6.667140 0.000057 0.000157 0.000128 df C 5.601406 15.388752 19.560320 0.000080 0.000069 0.000047 df C 13.598278 6.172825 19.586844 0.000000 -0.000038 -0.000385 df C 4.700565 25.093682 18.662454 -0.000348 0.000266 0.000222 df C 4.176022 23.522993 7.482203 -0.000582 -0.000057 -0.000270 df C 15.021977 20.951082 2.924486 -0.000295 -0.000639 -0.000007 df C 14.366161 20.021705 23.501649 -0.000086 0.001061 -0.000729 df C 10.519709 29.764111 19.761177 0.000011 0.000014 -0.000509 df C 22.488151 32.057513 19.757411 -0.000071 -0.000169 -0.000104 df C 23.388753 31.861013 6.771749 0.000015 0.000034 0.000433 df C 11.378879 30.163347 6.626236 -0.000140 -0.000019 0.000049 df C 22.886203 21.347863 2.975788 0.000023 -0.000694 -0.000091 df C 30.314888 29.300680 7.849254 0.000282 0.000628 -0.000343 df C 31.382395 27.942946 18.914479 0.001017 -0.000028 0.000375 df C 21.989770 21.971689 23.564408 0.000617 -0.000518 -0.000170 df C 32.481244 20.611083 19.735030 -0.000176 0.000018 -0.000431 df C 28.528454 9.242412 19.753924 -0.000159 0.000943 0.000262 df C 27.956962 8.553838 6.848904 0.000273 0.000191 0.000247 df C 32.458326 19.744133 6.816053 -0.000109 0.000012 0.000076 df C 19.130704 14.526084 2.970666 0.000517 0.000222 -0.000040 df C 22.252912 3.856206 7.689255 0.000673 -0.000541 -0.000398 df C 20.568475 3.541880 18.751368 -0.000222 -0.000115 0.000407 df C 20.012348 14.513068 23.525581 -0.001060 -0.000699 -0.000717 df H 4.545231 14.757368 5.617882 -0.000510 0.000245 0.000046 df H 6.809543 17.295830 5.484241 0.000025 0.000016 -0.000039 df H 4.009369 17.594042 7.371558 -0.000008 0.000162 0.000024 df H 12.028985 6.450531 8.502729 -0.000153 -0.000200 -0.000066 df H 14.623111 5.706534 6.445669 -0.000379 0.000063 -0.000359 df H 11.568205 6.421840 5.134815 0.000196 0.000183 -0.000046 df H 4.844849 14.131432 21.026832 0.000028 -0.000048 0.000471 df H 5.099459 14.683049 17.680480 -0.000455 -0.000035 -0.000149 df H 4.857894 17.308243 19.810117 -0.000280 0.000020 0.000232 df H 14.724475 4.607595 18.826680 0.000115 -0.000039 -0.000277 df H 11.946917 5.410847 20.583844 0.000047 -0.000592 -0.000025 df H 14.758796 7.311359 20.868627 0.000090 0.000135 -0.000092 df H 4.492606 24.759212 20.697387 0.000158 -0.000271 -0.000023 df H 2.836676 25.147852 17.755982 -0.000062 0.000277 -0.000076 df H 5.698318 26.871624 18.336025 0.000142 -0.000473 0.000298 df H 3.810154 21.520840 7.828564 0.000212 0.000141 -0.000457 df H 4.207095 23.894953 5.442669 0.000194 0.000045 0.000016 df H 2.715183 24.677457 8.395071 -0.000288 -0.000235 0.000217 df H 13.826049 21.494166 1.317632 0.000054 -0.000009 -0.000644 df H 16.601724 19.786068 2.257577 -0.000024 -0.000835 0.000100 df H 15.743463 22.641244 3.877859 0.000136 0.000279 -0.000228 df H 16.261361 19.886354 24.334165 0.000344 0.000499 0.000218 df H 13.883736 18.255242 22.534654 -0.000153 -0.000338 0.000170 df H 12.982524 20.414254 24.996674 0.000078 0.000023 0.000416 df H 10.969513 28.203582 21.044990 -0.000070 0.000003 -0.000042 df H 8.606328 29.516560 19.006749 -0.000025 -0.000169 -0.000163 df H 10.634383 31.580428 20.757221 -0.000594 0.000075 -0.000068 df H 22.122803 32.930194 17.916110 0.000364 0.000549 -0.000117 df H 24.525166 31.750941 19.994855 0.000105 0.000322 0.000262 df H 21.762480 33.260777 21.282919 -0.000249 -0.000277 0.000281 df H 22.662073 33.535023 5.786182 0.000331 0.000421 0.000129 df H 23.486721 30.243544 5.483093 0.000119 -0.000074 0.000029 df H 25.275722 32.268999 7.524727 0.000255 -0.000163 0.000272 df H 9.549249 29.230312 6.343149 -0.000163 0.000102 -0.000268 df H 11.716290 31.549127 5.120168 0.000066 0.000022 -0.000189 df H 11.417628 31.091674 8.475424 -0.000176 0.000343 0.000091 df H 24.154108 22.163679 1.551834 0.000077 0.000381 -0.000069 df H 21.160708 20.655188 2.059069 -0.000162 0.000526 -0.000196 df H 23.838082 19.811583 3.981648 0.000194 0.000393 -0.000175 df H 30.584669 29.126997 5.800364 0.000074 -0.000224 -0.000222 df H 32.069462 29.955336 8.741051 0.000018 0.000570 -0.000012 df H 28.780804 30.624614 8.250109 -0.000166 -0.000271 -0.000292 df H 32.335926 29.553890 18.020063 0.000294 0.000038 -0.000201 df H 32.417551 26.200519 18.514323 0.000098 -0.000096 0.000146 df H 31.251350 28.241866 20.961934 -0.000349 0.000115 0.000060 df H 20.911381 20.361110 24.299661 0.000423 -0.000621 -0.000166 df H 20.722862 23.281035 22.581704 -0.000074 -0.000307 -0.000332 df H 22.956769 22.937188 25.125993 -0.000088 -0.000027 0.000634 df H 33.247825 22.412922 19.060786 -0.000251 -0.000015 0.000030 df H 33.983475 19.543171 20.684489 0.000219 0.000499 -0.000389 df H 30.909157 20.963713 21.034714 -0.000088 0.000039 0.000122 df H 29.448315 9.151847 17.900984 0.000361 -0.000528 -0.000358 df H 27.263880 7.615575 19.990308 0.000294 -0.000258 0.000174 df H 29.953577 9.260460 21.263189 0.000324 -0.000128 0.000507 df H 27.492390 6.673393 7.584012 -0.000127 0.000253 0.000155 df H 29.759645 8.464437 5.827014 -0.000043 -0.000634 -0.000052 df H 26.445536 9.209083 5.597294 0.000169 0.000107 0.000287 df H 32.589409 21.803207 6.600921 0.000340 0.000257 -0.000522 df H 33.524831 18.799668 5.308070 -0.000172 -0.000190 -0.000458 df H 33.183176 19.175919 8.670454 0.000298 -0.000223 0.000492 df H 19.161864 13.140484 1.426835 -0.000179 0.000066 -0.000723 df H 19.417121 16.430458 2.203076 0.000563 0.000300 0.000165 df H 17.325547 14.432530 3.979783 0.000034 0.000114 0.000315 df H 22.065775 3.799260 5.625462 -0.000139 0.000184 0.000071 df H 21.818916 1.993495 8.490893 0.000058 0.000115 -0.000088 df H 24.169742 4.416329 8.218994 -0.000181 -0.000330 0.000182 df H 20.815532 3.559657 20.810261 0.000358 0.000059 0.000157 df H 21.567342 1.917486 17.937480 0.000033 0.000029 0.000199 df H 18.562769 3.451797 18.264940 0.000231 0.000017 -0.000246 df H 21.808663 14.888925 22.569258 0.000000 0.000085 0.000076 df H 20.305777 13.194536 25.100177 0.000106 0.000301 0.000479 df H 19.207867 16.284403 24.244522 -0.000272 0.000222 0.000191 df binding energy -20.8207286Ha -566.56109eV -13065.465kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2533334Ha Electrostatic = -2.8256000Ha Exchange-correlation = 7.3407045Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3884220Ha ===================== Total DFT-D energy = -18979.0031386Ha Total Energy Binding E Time Iter Ef -18979.003139Ha -20.8207286Ha 92.9m 15 Df binding energy extrapolated to T=0K -20.8207286 Ha -566.56109 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 100 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.904570 11.217469 9.377581 2 S 7.634904 12.024351 11.288762 3 Au 8.381759 9.825825 4.657380 4 S 6.967492 10.024331 2.676082 5 Au 9.530940 12.844956 7.011816 6 Au 11.554190 14.123705 8.597787 7 Au 7.225061 13.401663 5.407403 8 Au 7.735181 8.199107 6.999726 9 Au 5.652264 9.298052 8.610527 10 Au 8.469695 5.942055 5.392217 11 Au 12.323334 11.908269 7.036995 12 Au 14.495662 10.767714 8.200718 13 Au 11.621938 14.234194 5.801972 14 Au 14.295535 10.705369 5.408214 15 Au 7.164928 11.094170 7.030809 16 S 4.785686 8.230241 10.578215 17 S 15.409029 9.984667 3.404143 18 Au 12.702665 8.973399 7.032432 19 Au 11.580119 10.305653 9.382695 20 S 12.896360 10.927618 11.334937 21 Au 10.666268 11.497673 4.650995 22 S 11.596481 12.643965 2.714169 23 Au 12.765731 6.601261 8.632001 24 S 11.290492 16.514997 5.022088 25 S 11.083321 15.326422 10.612229 26 Au 10.470785 7.047858 7.038339 27 S 14.076165 6.408422 10.630572 28 Au 12.833150 6.456661 5.827907 29 S 14.995411 5.631073 5.076386 30 S 16.652426 9.956982 8.967819 31 Au 8.366446 5.754177 8.192256 32 S 6.612067 4.249091 8.928995 33 S 7.311018 5.384379 3.373104 34 S 7.318493 14.666471 3.371979 35 Au 9.439289 8.442914 9.378965 36 S 9.346645 6.963279 11.307712 37 Au 10.989219 8.697339 4.662673 38 S 11.542333 7.367803 2.691411 39 Au 7.110204 13.553118 8.200763 40 Au 5.487206 9.342551 5.809340 41 S 3.708121 7.893861 5.011459 42 S 6.701912 15.802442 9.016800 43 Au 5.671239 6.212664 9.791210 44 Au 5.495510 6.630590 4.172511 45 Au 8.882870 15.592199 9.852478 46 Au 9.304719 15.619015 4.159076 47 Au 15.383428 8.171511 9.808648 48 Au 15.213310 7.796880 4.212813 49 Au 11.035236 5.333265 3.771520 50 S 10.525620 3.226141 4.713380 51 Au 11.068924 3.466497 6.987818 52 Au 10.488526 5.223518 10.197044 53 S 11.665785 3.399517 9.258969 54 Au 13.587674 13.218382 3.841301 55 S 15.655951 13.828569 4.807665 56 Au 15.152846 14.166819 7.077181 57 Au 13.869969 12.792852 10.271647 58 S 14.890540 14.716599 9.347687 59 Au 5.443139 11.472953 3.738622 60 S 3.838878 12.957123 4.642569 61 Au 3.754010 12.363016 6.913867 62 Au 5.570108 11.927274 10.148917 63 S 3.413237 11.852196 9.180764 64 Au 9.995885 10.001545 7.013762 65 C 2.889102 8.616618 3.537052 66 C 6.827213 3.619054 3.528098 67 C 2.964137 8.143377 10.350876 68 C 7.195899 3.266518 10.364912 69 C 2.487432 13.279005 9.875746 70 C 2.209855 12.447832 3.959411 71 C 7.949288 11.086835 1.547571 72 C 7.602245 10.595030 12.436537 73 C 5.566790 15.750489 10.457165 74 C 11.900217 16.964106 10.455172 75 C 12.376795 16.860122 3.583455 76 C 6.021444 15.961756 3.506453 77 C 12.110857 11.296803 1.574719 78 C 16.041948 15.505252 4.153646 79 C 16.606848 14.786770 10.009111 80 C 11.636485 11.626917 12.469748 81 C 17.188334 10.906915 10.443328 82 C 15.096608 4.890874 10.453326 83 C 14.794187 4.526496 3.624284 84 C 17.176206 10.448145 3.606900 85 C 10.123532 7.686873 1.572009 86 C 11.775734 2.040617 4.068978 87 C 10.884368 1.874282 9.922797 88 C 10.590079 7.679985 12.449202 89 H 2.405233 7.809263 2.972855 90 H 3.603455 9.152559 2.902135 91 H 2.121667 9.310366 3.900860 92 H 6.365464 3.413474 4.499450 93 H 7.738217 3.019768 3.410901 94 H 6.121630 3.398291 2.717227 95 H 2.563784 7.478032 11.126921 96 H 2.698517 7.769935 9.356107 97 H 2.570687 9.159128 10.483063 98 H 7.791857 2.438235 9.962650 99 H 6.322036 2.863297 10.892501 100 H 7.810019 3.869005 11.043202 101 H 2.377385 13.102011 10.952585 102 H 1.501104 13.307670 9.396061 103 H 3.015420 14.219851 9.703007 104 H 2.016246 11.388338 4.142697 105 H 2.226299 12.644665 2.880137 106 H 1.436813 13.058748 4.442480 107 H 7.316430 11.374223 0.697261 108 H 8.785254 10.470336 1.194658 109 H 8.331082 11.981230 2.052075 110 H 8.605141 10.523406 12.877086 111 H 7.346957 9.660258 11.924826 112 H 6.870056 10.802758 13.227670 113 H 5.804816 14.924693 11.136529 114 H 4.554273 15.619491 10.057938 115 H 5.627473 16.711643 10.984248 116 H 11.706883 17.425908 9.480797 117 H 12.978159 16.801874 10.580821 118 H 11.516208 17.600845 11.262436 119 H 11.992253 17.745970 3.061915 120 H 12.428638 16.004194 2.901528 121 H 13.375336 17.076019 3.981914 122 H 5.053245 15.468015 3.356650 123 H 6.199994 16.695079 2.709476 124 H 6.041949 16.453005 4.485001 125 H 12.781803 11.728514 0.821195 126 H 11.197764 10.930255 1.089612 127 H 12.614570 10.483838 2.106997 128 H 16.184710 15.413343 3.069421 129 H 16.970428 15.851681 4.625565 130 H 15.230146 16.205848 4.365770 131 H 17.111435 15.639245 9.535807 132 H 17.154629 13.864717 9.797358 133 H 16.537502 14.944952 11.092578 134 H 11.065826 10.774636 12.858827 135 H 10.966066 12.319793 11.949723 136 H 12.148199 12.137837 13.296103 137 H 17.593991 11.860408 10.086533 138 H 17.983281 10.341801 10.945760 139 H 16.356421 11.093519 11.131091 140 H 15.583377 4.842949 9.472793 141 H 14.427424 4.029989 10.578416 142 H 15.850750 4.900424 11.251995 143 H 14.548346 3.531408 4.013286 144 H 15.748126 4.479187 3.083523 145 H 13.994375 4.873237 2.961961 146 H 17.245573 11.537760 3.493057 147 H 17.740576 9.948356 2.808910 148 H 17.559781 10.147459 4.588207 149 H 10.140022 6.953645 0.755048 150 H 10.275098 8.694624 1.165817 151 H 9.168284 7.637366 2.106010 152 H 11.676705 2.010482 2.976867 153 H 11.546073 1.054912 4.493187 154 H 12.790077 2.337020 4.349304 155 H 11.015105 1.883690 11.012316 156 H 11.412946 1.014690 9.492105 157 H 9.822994 1.826612 9.665390 158 H 11.540648 7.878880 11.943137 159 H 10.745355 6.982248 13.282441 160 H 10.164365 8.617335 12.829648 ---------------------------------------------------------------------- Energy is -20.820728567 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.451 4.544 Dihedral: 7 39 9 40 -6.732 -5.496 Dihedral: 40 9 31 10 6.140 5.258 Dihedral: 10 31 23 28 -6.541 -5.341 Dihedral: 28 23 12 14 5.704 4.829 Dihedral: 14 12 6 13 -6.472 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 100 -18979.0031386 0.0000798 0.001189 0.012642 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614647Ha -20.4322365Ha 1.44E-02 93.0m 1 Ef -18978.607826Ha -20.4254162Ha 1.12E-02 93.1m 2 Ef -18978.615413Ha -20.4330025Ha 2.42E-03 93.1m 3 Ef -18978.614758Ha -20.4323482Ha 1.17E-03 93.2m 4 Ef -18978.614655Ha -20.4322449Ha 7.89E-04 93.2m 5 Ef -18978.614625Ha -20.4322149Ha 5.63E-04 93.3m 6 Ef -18978.614625Ha -20.4322153Ha 9.08E-05 93.3m 7 Ef -18978.614646Ha -20.4322362Ha 3.71E-05 93.4m 8 Ef -18978.614650Ha -20.4322400Ha 1.86E-05 93.4m 9 Ef -18978.614652Ha -20.4322415Ha 1.05E-05 93.5m 10 Ef -18978.614653Ha -20.4322426Ha 5.81E-06 93.5m 11 Ef -18978.614654Ha -20.4322437Ha 2.42E-06 93.6m 12 Ef -18978.614654Ha -20.4322442Ha 1.08E-06 93.6m 13 Ef -18978.614654Ha -20.4322444Ha 6.54E-07 93.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17056Ha -4.641eV Energy of Lowest Unoccupied Molecular Orbital: -0.11254Ha -3.062eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.826276 21.199107 17.725115 -0.000119 0.000401 0.000220 df S 14.428604 22.719971 21.338620 -0.000030 -0.000521 0.000048 df Au 15.841331 18.567396 8.796985 0.000350 -0.000755 0.000414 df S 13.170299 18.946552 5.054124 -0.000392 0.000251 -0.000339 df Au 18.012613 24.271467 13.252900 0.000061 -0.000474 -0.000263 df Au 21.835492 26.689683 16.250684 0.003411 0.006600 0.000373 df Au 13.652183 25.323256 10.217918 -0.005037 0.004831 -0.000572 df Au 14.619946 15.495267 13.230642 -0.000248 0.000684 0.000165 df Au 10.684747 17.569695 16.271741 -0.006702 -0.000308 0.000538 df Au 16.007953 11.226504 10.189571 -0.001516 -0.007169 -0.001318 df Au 23.287988 22.503214 13.299289 0.000074 0.000083 0.000069 df Au 27.389663 20.348972 15.503050 -0.006502 -0.001698 0.000450 df Au 21.962117 26.895491 10.964272 -0.003277 -0.007227 0.000036 df Au 27.016529 20.229657 10.222008 0.006118 0.002511 -0.000438 df Au 13.543311 20.963572 13.286501 -0.000336 0.000308 0.000413 df S 9.043370 15.554499 19.988815 0.000129 -0.000301 -0.000118 df S 29.117238 18.867879 6.434008 -0.000140 -0.000281 -0.000106 df Au 24.000835 16.960629 13.290025 -0.000417 0.000236 -0.000209 df Au 21.883055 19.475288 17.734766 0.000119 -0.000081 0.000503 df S 24.367143 20.652086 21.422882 -0.000317 0.000564 -0.000036 df Au 20.157592 21.730463 8.787681 0.000059 -0.000265 0.000126 df S 21.916489 23.891087 5.122666 0.000379 0.000283 0.000008 df Au 24.123467 12.476729 16.310293 0.003737 -0.006269 0.001058 df S 21.339556 31.206748 9.489157 0.000104 0.000469 -0.000293 df S 20.944323 28.961911 20.056706 -0.000050 0.000014 -0.000506 df Au 19.786094 13.319852 13.300057 -0.000076 0.000709 -0.000069 df S 26.600276 12.109783 20.086804 0.000127 -0.000171 -0.000325 df Au 24.247514 12.203971 11.008742 -0.004158 0.005939 -0.000482 df S 28.331809 10.638021 9.589352 0.000022 -0.000268 -0.000066 df S 31.467223 18.817129 16.948947 0.000252 0.000054 -0.000280 df Au 15.814620 10.872449 15.482544 0.001613 0.006694 0.000947 df S 12.501095 8.030435 16.876484 0.000033 0.000040 0.000118 df S 13.815192 10.175549 6.373157 0.000230 0.000009 0.000629 df S 13.828927 27.714047 6.371439 0.000099 0.000170 0.000384 df Au 17.838491 15.953595 17.722125 -0.000282 -0.000609 0.000385 df S 17.665687 13.162827 21.372355 0.000509 -0.000023 0.000042 df Au 20.767669 16.433910 8.808253 -0.000098 0.000310 0.000035 df S 21.809555 13.923312 5.081864 -0.000242 -0.000306 -0.000070 df Au 13.434933 25.606146 15.499704 0.005028 -0.005217 0.000272 df Au 10.374220 17.655168 10.972918 0.007288 0.000346 -0.000057 df S 7.007331 14.918891 9.467271 -0.000324 0.000058 -0.000068 df S 12.662176 29.856745 17.040690 -0.000386 0.000238 0.000058 df Au 10.720677 11.741808 18.503798 -0.000071 -0.000128 0.000004 df Au 10.386231 12.531088 7.884151 -0.000131 0.000113 0.000017 df Au 16.785227 29.462938 18.620009 0.000227 0.000086 0.000052 df Au 17.584198 29.514381 7.859239 -0.000261 -0.000118 -0.000161 df Au 29.068748 15.444071 18.537464 -0.000077 -0.000340 -0.000107 df Au 28.746156 14.733138 7.961520 0.000085 0.000077 -0.000195 df Au 20.851685 10.077019 7.121354 -0.000103 0.000022 -0.000149 df S 19.891428 6.094172 8.905644 -0.000290 0.000277 -0.000003 df Au 20.915785 6.551524 13.204879 -0.000119 0.000102 -0.000200 df Au 19.821912 9.869575 19.274956 0.000117 -0.000054 -0.000048 df S 22.045196 6.424899 17.498209 0.000218 0.000254 -0.000036 df Au 25.676710 24.980347 7.252348 0.000215 -0.000395 0.000335 df S 29.586830 26.133641 9.081619 -0.000507 -0.001223 -0.000055 df Au 28.634552 26.770630 13.374637 -0.000183 0.000038 0.000203 df Au 26.209225 24.176150 19.413605 0.000072 -0.000395 0.000245 df S 28.142449 27.811487 17.664101 -0.000389 0.000131 -0.000206 df Au 10.284479 21.682973 7.060241 0.000032 -0.000047 -0.000070 df S 7.250758 24.486066 8.774057 0.000129 0.000283 -0.000138 df Au 7.093724 23.362511 13.065088 0.000336 0.000014 -0.000024 df Au 10.525290 22.541483 19.182719 0.000032 -0.000083 0.000036 df S 6.448857 22.397937 17.350327 -0.000047 -0.000207 0.000031 df Au 18.889555 18.904159 13.254741 -0.000140 0.000426 -0.000427 df C 5.460664 16.284693 6.680593 0.000174 -0.000071 0.000351 df C 12.900451 6.838136 6.667389 -0.000113 -0.000244 0.000097 df C 5.599985 15.388103 19.558888 -0.000480 -0.000022 0.000058 df C 13.599456 6.173087 19.591803 0.000008 -0.000137 -0.000103 df C 4.702185 25.097261 18.660944 -0.000175 -0.000023 0.000039 df C 4.174789 23.520733 7.483250 -0.000214 0.000111 -0.000076 df C 15.026957 20.959103 2.924626 -0.000130 -0.000184 -0.000307 df C 14.366168 20.013724 23.502214 0.000034 0.000560 -0.000398 df C 10.520202 29.762118 19.766027 -0.000175 0.000012 -0.000146 df C 22.488069 32.057582 19.756064 0.000140 0.000287 -0.000115 df C 23.389052 31.858843 6.767452 0.000173 0.000076 0.000144 df C 11.378899 30.163967 6.625320 -0.000384 0.000368 0.000006 df C 22.887054 21.340792 2.975320 0.000074 -0.000577 -0.000464 df C 30.313494 29.304820 7.851174 0.000264 0.000412 -0.000182 df C 31.382815 27.941228 18.913271 0.000395 0.000107 0.000079 df C 21.984094 21.976704 23.564733 0.000451 -0.000259 -0.000002 df C 32.480429 20.612135 19.738375 -0.000081 0.000127 -0.000082 df C 28.528581 9.242058 19.751786 0.000052 0.000407 0.000090 df C 27.954499 8.552618 6.844629 0.000147 0.000048 0.000146 df C 32.458754 19.744596 6.816658 0.000527 0.000164 0.000072 df C 19.123991 14.525825 2.970742 0.000212 0.000115 -0.000158 df C 22.256101 3.857410 7.690715 0.000286 -0.000299 -0.000212 df C 20.565283 3.541495 18.750144 -0.000049 -0.000078 0.000340 df C 20.018688 14.516629 23.526726 -0.000711 -0.000379 -0.000459 df H 4.548175 14.758302 5.616019 -0.000333 0.000502 0.000307 df H 6.810300 17.296619 5.481218 -0.000117 -0.000200 0.000096 df H 4.009202 17.592271 7.368447 0.000183 -0.000174 -0.000028 df H 12.030282 6.451523 8.504175 -0.000155 -0.000127 -0.000158 df H 14.622703 5.707533 6.443319 -0.000353 0.000163 -0.000379 df H 11.564876 6.421448 5.137615 0.000271 0.000228 0.000110 df H 4.844610 14.128634 21.022625 0.000120 0.000152 0.000201 df H 5.100996 14.684094 17.678584 -0.000318 -0.000033 0.000109 df H 4.857695 17.306883 19.812238 -0.000107 -0.000139 0.000292 df H 14.720184 4.604473 18.831836 -0.000012 0.000087 -0.000267 df H 11.946130 5.417140 20.588330 0.000247 -0.000483 -0.000185 df H 14.763209 7.308511 20.872495 -0.000017 0.000008 -0.000188 df H 4.492350 24.764494 20.696370 0.000031 -0.000281 0.000060 df H 2.836726 25.153154 17.756992 -0.000211 0.000319 0.000028 df H 5.700448 26.876090 18.334236 0.000248 -0.000107 0.000289 df H 3.809875 21.518260 7.831436 0.000179 -0.000002 -0.000402 df H 4.204387 23.891319 5.443281 0.000060 0.000127 0.000000 df H 2.710180 24.674155 8.391330 -0.000366 -0.000269 0.000013 df H 13.831240 21.506808 1.320206 0.000188 -0.000118 -0.000493 df H 16.602714 19.791095 2.255500 -0.000251 -0.000810 0.000221 df H 15.752633 22.644005 3.882620 0.000116 0.000108 -0.000284 df H 16.261289 19.879068 24.332063 0.000078 0.000631 -0.000035 df H 13.882886 18.250106 22.532458 -0.000117 -0.000092 0.000323 df H 12.982167 20.406229 24.995600 0.000197 0.000062 0.000099 df H 10.969088 28.199762 21.047101 -0.000003 0.000136 -0.000151 df H 8.605610 29.521960 19.013176 0.000067 -0.000087 -0.000210 df H 10.642469 31.576977 20.762275 -0.000580 -0.000129 -0.000222 df H 22.121085 32.926849 17.914099 0.000293 0.000450 0.000047 df H 24.524022 31.750017 19.995218 -0.000117 0.000274 0.000320 df H 21.761726 33.261245 21.279504 -0.000139 -0.000504 0.000027 df H 22.655813 33.528410 5.781552 0.000419 0.000129 0.000345 df H 23.489656 30.240579 5.480869 0.000081 0.000104 0.000103 df H 25.274765 32.274688 7.517935 0.000097 -0.000127 0.000228 df H 9.550258 29.231336 6.340117 0.000081 0.000166 -0.000218 df H 11.719026 31.549856 5.121159 0.000048 -0.000181 -0.000009 df H 11.416693 31.089069 8.475269 -0.000181 0.000183 -0.000106 df H 24.150493 22.158931 1.550469 -0.000123 0.000454 0.000364 df H 21.160397 20.643209 2.065240 -0.000139 0.000482 -0.000025 df H 23.843098 19.806680 3.981255 0.000208 0.000238 -0.000187 df H 30.583111 29.133450 5.801868 0.000104 -0.000237 -0.000246 df H 32.069418 29.959422 8.741396 0.000197 0.000621 -0.000043 df H 28.778907 30.629591 8.252270 -0.000391 0.000012 -0.000336 df H 32.341830 29.551239 18.023531 0.000391 -0.000005 0.000028 df H 32.416311 26.197690 18.513572 0.000066 -0.000095 0.000205 df H 31.255707 28.238532 20.961114 -0.000147 0.000126 -0.000028 df H 20.908561 20.365801 24.302453 0.000536 -0.000560 -0.000201 df H 20.716512 23.281667 22.578259 0.000038 -0.000407 -0.000277 df H 22.948434 22.945939 25.124806 -0.000228 -0.000136 0.000532 df H 33.253471 22.410376 19.063203 -0.000302 -0.000155 0.000046 df H 33.977218 19.540742 20.690788 0.000021 0.000631 -0.000507 df H 30.907171 20.970039 21.034127 0.000068 -0.000003 -0.000027 df H 29.452127 9.154271 17.902384 0.000206 -0.000440 0.000180 df H 27.263221 7.617333 19.985796 0.000524 0.000166 0.000185 df H 29.949615 9.260418 21.262721 -0.000022 -0.000062 0.000122 df H 27.493847 6.671808 7.578870 -0.000013 0.000513 0.000104 df H 29.757935 8.466943 5.825307 -0.000255 -0.000592 0.000139 df H 26.444045 9.205931 5.592032 0.000372 0.000035 0.000399 df H 32.588039 21.802624 6.598917 0.000264 0.000000 -0.000509 df H 33.525387 18.798071 5.311799 -0.000339 -0.000042 -0.000087 df H 33.181756 19.177930 8.671010 0.000188 -0.000188 0.000135 df H 19.150847 13.138520 1.429354 -0.000190 0.000267 -0.000562 df H 19.414089 16.427893 2.198652 0.000747 0.000268 0.000097 df H 17.321761 14.434483 3.984660 0.000110 -0.000007 0.000352 df H 22.072357 3.803196 5.626344 -0.000163 0.000191 0.000038 df H 21.822778 1.992019 8.487370 0.000080 -0.000014 -0.000115 df H 24.173636 4.416185 8.222764 0.000115 -0.000318 0.000187 df H 20.806103 3.559842 20.810175 0.000323 0.000030 0.000282 df H 21.565759 1.915905 17.940055 -0.000010 -0.000091 0.000192 df H 18.559917 3.448957 18.259349 -0.000039 -0.000120 -0.000240 df H 21.813944 14.889890 22.569148 -0.000216 0.000011 0.000151 df H 20.309477 13.197407 25.100163 -0.000037 0.000407 0.000234 df H 19.214042 16.286820 24.244783 -0.000242 -0.000158 0.000036 df binding energy -20.8207228Ha -566.56093eV -13065.462kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2325034Ha Electrostatic = -2.8466073Ha Exchange-correlation = 7.3409439Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3884784Ha ===================== Total DFT-D energy = -18979.0031328Ha Total Energy Binding E Time Iter Ef -18979.003133Ha -20.8207228Ha 93.9m 15 Df binding energy extrapolated to T=0K -20.8207228 Ha -566.56093 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 101 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.904082 11.218084 9.379727 2 S 7.635288 12.022891 11.291911 3 Au 8.382871 9.825443 4.655164 4 S 6.969422 10.026084 2.674527 5 Au 9.531864 12.843907 7.013133 6 Au 11.554845 14.123572 8.599492 7 Au 7.224424 13.400490 5.407089 8 Au 7.736542 8.199742 7.001354 9 Au 5.654125 9.297482 8.610635 10 Au 8.471044 5.940810 5.392089 11 Au 12.323473 11.908188 7.037681 12 Au 14.493986 10.768212 8.203861 13 Au 11.621852 14.232481 5.802043 14 Au 14.296531 10.705073 5.409254 15 Au 7.166812 11.093445 7.030913 16 S 4.785546 8.231087 10.577625 17 S 15.408179 9.984451 3.404731 18 Au 12.700695 8.975178 7.032779 19 Au 11.580014 10.305879 9.384834 20 S 12.894537 10.928613 11.336501 21 Au 10.666938 11.499266 4.650240 22 S 11.597707 12.642619 2.710798 23 Au 12.765589 6.602401 8.631035 24 S 11.292407 16.513900 5.021445 25 S 11.083259 15.325983 10.613552 26 Au 10.470350 7.048562 7.038087 27 S 14.076260 6.408221 10.629479 28 Au 12.831232 6.458063 5.825575 29 S 14.992547 5.629398 5.074467 30 S 16.651737 9.957596 8.968996 31 Au 8.368737 5.753452 8.193009 32 S 6.615294 4.249523 8.930651 33 S 7.310685 5.384669 3.372530 34 S 7.317953 14.665642 3.371620 35 Au 9.439723 8.442279 9.378145 36 S 9.348279 6.965468 11.309763 37 Au 10.989777 8.696451 4.661127 38 S 11.541119 7.367899 2.689207 39 Au 7.109460 13.550189 8.202090 40 Au 5.489801 9.342712 5.806618 41 S 3.708120 7.894737 5.009864 42 S 6.700535 15.799509 9.017545 43 Au 5.673138 6.213497 9.791788 44 Au 5.496157 6.631166 4.172113 45 Au 8.882359 15.591116 9.853284 46 Au 9.305157 15.618338 4.158930 47 Au 15.382519 8.172651 9.809603 48 Au 15.211811 7.796441 4.213055 49 Au 11.034236 5.332529 3.768459 50 S 10.526091 3.224897 4.712664 51 Au 11.068157 3.466917 6.987721 52 Au 10.489304 5.222754 10.199868 53 S 11.665815 3.399910 9.259654 54 Au 13.587530 13.219030 3.837777 55 S 15.656676 13.829327 4.805786 56 Au 15.152752 14.166407 7.077553 57 Au 13.869325 12.793468 10.273237 58 S 14.892343 14.717205 9.347440 59 Au 5.442312 11.474135 3.736118 60 S 3.836936 12.957468 4.643031 61 Au 3.753837 12.362908 6.913747 62 Au 5.569743 11.928439 10.151058 63 S 3.412588 11.852478 9.181397 64 Au 9.995922 10.003650 7.014107 65 C 2.889659 8.617489 3.535218 66 C 6.826625 3.618586 3.528230 67 C 2.963384 8.143034 10.350118 68 C 7.196522 3.266657 10.367536 69 C 2.488289 13.280899 9.874946 70 C 2.209203 12.446636 3.959965 71 C 7.951923 11.091080 1.547645 72 C 7.602248 10.590807 12.436836 73 C 5.567051 15.749435 10.459731 74 C 11.900174 16.964142 10.454459 75 C 12.376953 16.858974 3.581182 76 C 6.021454 15.962084 3.505969 77 C 12.111307 11.293061 1.574471 78 C 16.041210 15.507443 4.154662 79 C 16.607070 14.785861 10.008472 80 C 11.633482 11.629571 12.469920 81 C 17.187903 10.907472 10.445098 82 C 15.096675 4.890687 10.452195 83 C 14.792884 4.525851 3.622022 84 C 17.176433 10.448390 3.607220 85 C 10.119980 7.686735 1.572049 86 C 11.777422 2.041254 4.069751 87 C 10.882679 1.874078 9.922149 88 C 10.593434 7.681869 12.449807 89 H 2.406790 7.809757 2.971869 90 H 3.603856 9.152977 2.900536 91 H 2.121578 9.309429 3.899214 92 H 6.366151 3.413999 4.500216 93 H 7.738001 3.020296 3.409657 94 H 6.119869 3.398084 2.718709 95 H 2.563657 7.476551 11.124694 96 H 2.699331 7.770488 9.355104 97 H 2.570581 9.158408 10.484185 98 H 7.789586 2.436582 9.965379 99 H 6.321620 2.866627 10.894875 100 H 7.812354 3.867497 11.045249 101 H 2.377249 13.104806 10.952047 102 H 1.501131 13.310476 9.396595 103 H 3.016547 14.222214 9.702060 104 H 2.016099 11.386973 4.144218 105 H 2.224866 12.642741 2.880460 106 H 1.434166 13.057001 4.440500 107 H 7.319177 11.380913 0.698623 108 H 8.785778 10.472996 1.193559 109 H 8.335935 11.982691 2.054594 110 H 8.605103 10.519550 12.875973 111 H 7.346507 9.657540 11.923663 112 H 6.869867 10.798511 13.227102 113 H 5.804591 14.922671 11.137646 114 H 4.553892 15.622348 10.061339 115 H 5.631752 16.709817 10.986923 116 H 11.705974 17.424138 9.479733 117 H 12.977553 16.801386 10.581014 118 H 11.515809 17.601093 11.260629 119 H 11.988940 17.742470 3.059465 120 H 12.430190 16.002625 2.900351 121 H 13.374830 17.079030 3.978320 122 H 5.053779 15.468557 3.355045 123 H 6.201442 16.695465 2.710001 124 H 6.041454 16.451627 4.484919 125 H 12.779891 11.726001 0.820473 126 H 11.197600 10.923916 1.092878 127 H 12.617224 10.481244 2.106789 128 H 16.183885 15.416758 3.070216 129 H 16.970405 15.853843 4.625748 130 H 15.229141 16.208482 4.366913 131 H 17.114559 15.637842 9.537642 132 H 17.153973 13.863221 9.796960 133 H 16.539808 14.943187 11.092144 134 H 11.064334 10.777118 12.860304 135 H 10.962706 12.320128 11.947900 136 H 12.143788 12.142468 13.295475 137 H 17.596979 11.859060 10.087813 138 H 17.979969 10.340515 10.949094 139 H 16.355370 11.096867 11.130781 140 H 15.585395 4.844231 9.473534 141 H 14.427076 4.030919 10.576028 142 H 15.848654 4.900402 11.251747 143 H 14.549117 3.530569 4.010565 144 H 15.747221 4.480513 3.082620 145 H 13.993586 4.871569 2.959176 146 H 17.244847 11.537452 3.491997 147 H 17.740871 9.947511 2.810883 148 H 17.559029 10.148524 4.588501 149 H 10.134192 6.952605 0.756381 150 H 10.273494 8.693267 1.163477 151 H 9.166281 7.638399 2.108591 152 H 11.680188 2.012565 2.977333 153 H 11.548117 1.054131 4.491323 154 H 12.792137 2.336944 4.351300 155 H 11.010116 1.883787 11.012271 156 H 11.412108 1.013853 9.493468 157 H 9.821485 1.825109 9.662431 158 H 11.543442 7.879390 11.943079 159 H 10.747312 6.983767 13.282434 160 H 10.167633 8.618614 12.829787 ---------------------------------------------------------------------- Energy is -20.820722783 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.383 4.544 Dihedral: 7 39 9 40 -6.707 -5.496 Dihedral: 40 9 31 10 6.094 5.258 Dihedral: 10 31 23 28 -6.519 -5.341 Dihedral: 28 23 12 14 5.608 4.829 Dihedral: 14 12 6 13 -6.405 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 101 -18979.0031328 0.0000058 0.001804 0.015165 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614661Ha -20.4322506Ha 1.44E-02 94.0m 1 Ef -18978.607843Ha -20.4254331Ha 1.12E-02 94.0m 2 Ef -18978.615436Ha -20.4330259Ha 2.42E-03 94.1m 3 Ef -18978.614783Ha -20.4323728Ha 1.18E-03 94.1m 4 Ef -18978.614679Ha -20.4322694Ha 7.99E-04 94.2m 5 Ef -18978.614648Ha -20.4322379Ha 5.69E-04 94.2m 6 Ef -18978.614647Ha -20.4322368Ha 9.08E-05 94.3m 7 Ef -18978.614668Ha -20.4322577Ha 3.71E-05 94.3m 8 Ef -18978.614672Ha -20.4322615Ha 1.86E-05 94.4m 9 Ef -18978.614673Ha -20.4322629Ha 1.05E-05 94.4m 10 Ef -18978.614674Ha -20.4322642Ha 5.40E-06 94.5m 11 Ef -18978.614675Ha -20.4322652Ha 2.35E-06 94.5m 12 Ef -18978.614676Ha -20.4322658Ha 1.04E-06 94.5m 13 Ef -18978.614676Ha -20.4322659Ha 6.30E-07 94.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17051Ha -4.640eV Energy of Lowest Unoccupied Molecular Orbital: -0.11253Ha -3.062eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.825551 21.199681 17.728289 -0.000121 0.000409 0.000242 df S 14.428976 22.716771 21.344143 0.000126 -0.000266 0.000100 df Au 15.842789 18.567650 8.793047 0.000198 -0.000745 0.000109 df S 13.174811 18.950601 5.051682 -0.000210 -0.000117 -0.000165 df Au 18.014043 24.270078 13.255460 0.000192 -0.000646 -0.000202 df Au 21.836039 26.687995 16.253097 0.003424 0.006569 0.000420 df Au 13.651134 25.320252 10.217786 -0.005103 0.004749 -0.000614 df Au 14.622344 15.495557 13.233532 -0.000160 0.000684 0.000397 df Au 10.687761 17.568803 16.271605 -0.006615 -0.000395 0.000689 df Au 16.010339 11.225749 10.190860 -0.001338 -0.007138 -0.001071 df Au 23.288120 22.502989 13.300334 0.000034 0.000061 0.000076 df Au 27.388166 20.349775 15.508488 -0.006405 -0.001682 0.000660 df Au 21.962355 26.894890 10.963651 -0.003325 -0.007080 -0.000038 df Au 27.017288 20.228647 10.223866 0.006155 0.002427 -0.000551 df Au 13.546736 20.962052 13.286117 -0.000251 0.000383 0.000446 df S 9.042928 15.556067 19.987923 0.000108 -0.000120 -0.000171 df S 29.115707 18.867549 6.435283 -0.000320 -0.000201 -0.000115 df Au 23.998241 16.963242 13.290738 -0.000477 0.000329 -0.000130 df Au 21.882723 19.475433 17.737459 0.000133 -0.000088 0.000564 df S 24.363482 20.653869 21.425791 -0.000172 0.000227 -0.000219 df Au 20.158871 21.733694 8.786308 0.000073 -0.000097 0.000061 df S 21.918829 23.887561 5.116861 0.000528 0.000234 -0.000258 df Au 24.122639 12.479757 16.307307 0.003619 -0.006157 0.000917 df S 21.343378 31.204359 9.487723 0.000149 0.000396 -0.000109 df S 20.944222 28.961187 20.059302 0.000080 -0.000073 -0.000381 df Au 19.785558 13.319969 13.299836 -0.000207 0.000607 0.000023 df S 26.600418 12.109720 20.085017 0.000216 -0.000209 -0.000223 df Au 24.245440 12.205315 11.004606 -0.004042 0.005846 -0.000556 df S 28.326454 10.634686 9.585759 -0.000044 -0.000335 -0.000126 df S 31.465947 18.818894 16.951658 0.000126 -0.000072 -0.000376 df Au 15.818459 10.870188 15.483515 0.001571 0.006650 0.000908 df S 12.507111 8.030464 16.879879 0.000200 0.000007 -0.000011 df S 13.814358 10.176303 6.371654 0.000109 0.000137 0.000411 df S 13.827992 27.712330 6.370450 -0.000143 0.000035 0.000210 df Au 17.839493 15.952948 17.720288 -0.000283 -0.000575 0.000162 df S 17.668887 13.166773 21.376447 0.000186 0.000046 0.000171 df Au 20.768744 16.431871 8.805734 -0.000020 0.000042 -0.000180 df S 21.806475 13.923907 5.077623 -0.000043 -0.000119 -0.000002 df Au 13.433148 25.602814 15.502433 0.004947 -0.005095 0.000436 df Au 10.377646 17.655686 10.967684 0.007206 0.000363 -0.000263 df S 7.007370 14.920922 9.464413 -0.000422 -0.000015 -0.000064 df S 12.659555 29.851406 17.042672 -0.000383 0.000089 -0.000102 df Au 10.724156 11.742829 18.505250 -0.000056 -0.000137 0.000016 df Au 10.387274 12.532260 7.883518 -0.000048 0.000053 0.000024 df Au 16.783682 29.461031 18.621497 0.000119 0.000142 0.000029 df Au 17.585614 29.513464 7.858848 -0.000137 0.000005 -0.000129 df Au 29.067534 15.446928 18.539382 -0.000027 -0.000165 -0.000119 df Au 28.743311 14.731761 7.962119 0.000070 0.000041 -0.000127 df Au 20.849503 10.075576 7.116072 -0.000161 0.000059 -0.000298 df S 19.893195 6.091178 8.904217 -0.000124 -0.000096 -0.000135 df Au 20.914801 6.551376 13.204848 -0.000151 0.000069 -0.000214 df Au 19.823545 9.868344 19.280013 0.000247 -0.000280 -0.000053 df S 22.044474 6.424547 17.499408 0.000378 0.000409 0.000006 df Au 25.676917 24.981531 7.245796 -0.000125 -0.000420 0.000084 df S 29.589072 26.137266 9.078509 0.000012 -0.000960 -0.000286 df Au 28.635362 26.770391 13.374993 -0.000277 0.000080 0.000490 df Au 26.207483 24.178319 19.415868 -0.000011 -0.000428 0.000289 df S 28.146837 27.812450 17.664047 0.000230 0.000201 -0.000194 df Au 10.283362 21.686051 7.056035 -0.000023 0.000025 -0.000193 df S 7.246339 24.486241 8.774751 -0.000168 0.000294 0.000042 df Au 7.092099 23.362851 13.064758 0.000342 0.000079 -0.000179 df Au 10.524326 22.542831 19.186164 -0.000001 0.000034 0.000029 df S 6.447316 22.399451 17.351209 -0.000225 -0.000341 0.000024 df Au 18.889814 18.906957 13.255836 -0.000156 0.000618 -0.000171 df C 5.461626 16.286746 6.676330 -0.000027 0.000246 0.000035 df C 12.898888 6.837968 6.667346 -0.000243 -0.000431 0.000071 df C 5.599185 15.386899 19.557545 -0.000795 -0.000117 0.000071 df C 13.601301 6.173268 19.597384 0.000016 -0.000173 0.000138 df C 4.704651 25.101983 18.659690 0.000023 -0.000301 -0.000114 df C 4.173345 23.517104 7.484032 0.000202 0.000255 0.000093 df C 15.033256 20.967957 2.925655 0.000053 0.000211 -0.000506 df C 14.366064 20.003996 23.502937 0.000150 -0.000124 0.000080 df C 10.520593 29.759692 19.771783 -0.000298 -0.000007 0.000164 df C 22.487314 32.057672 19.754991 0.000249 0.000596 -0.000123 df C 23.389565 31.856284 6.762318 0.000301 0.000092 -0.000117 df C 11.379740 30.164436 6.624118 -0.000431 0.000598 -0.000012 df C 22.888530 21.333613 2.975796 0.000071 -0.000129 -0.000563 df C 30.310672 29.309230 7.853016 0.000156 -0.000007 -0.000012 df C 31.383750 27.938163 18.912225 -0.000329 0.000212 -0.000214 df C 21.976668 21.982150 23.564527 0.000179 0.000004 0.000195 df C 32.479418 20.613613 19.742208 -0.000059 0.000153 0.000144 df C 28.529519 9.241644 19.749788 0.000280 -0.000208 -0.000086 df C 27.951504 8.551198 6.839632 0.000017 -0.000055 0.000082 df C 32.458439 19.744084 6.816922 0.000892 0.000212 0.000064 df C 19.115735 14.526180 2.971291 -0.000068 0.000024 -0.000274 df C 22.260258 3.859063 7.692495 -0.000217 0.000084 0.000093 df C 20.561042 3.541083 18.748583 0.000188 0.000056 0.000168 df C 20.026621 14.521141 23.528373 -0.000153 0.000071 -0.000035 df H 4.551124 14.758979 5.613466 -0.000188 0.000629 0.000493 df H 6.811868 17.297465 5.477634 -0.000186 -0.000359 0.000191 df H 4.009495 17.591987 7.364829 0.000312 -0.000387 -0.000013 df H 12.032056 6.452813 8.506126 -0.000194 -0.000087 -0.000131 df H 14.621871 5.708365 6.440129 -0.000174 0.000159 -0.000384 df H 11.559664 6.421903 5.140531 0.000197 0.000247 0.000116 df H 4.844404 14.124106 21.017858 0.000148 0.000246 0.000028 df H 5.102836 14.685582 17.676159 -0.000217 -0.000056 0.000281 df H 4.857435 17.305049 19.815123 0.000025 -0.000174 0.000347 df H 14.716128 4.600583 18.837600 -0.000063 0.000139 -0.000303 df H 11.945854 5.424298 20.594547 0.000351 -0.000395 -0.000292 df H 14.769238 7.305673 20.876388 -0.000081 -0.000089 -0.000228 df H 4.492256 24.770591 20.695430 -0.000096 -0.000287 0.000131 df H 2.838064 25.160307 17.757474 -0.000332 0.000347 0.000115 df H 5.704026 26.881306 18.333071 0.000339 0.000225 0.000277 df H 3.810012 21.514069 7.833769 0.000145 -0.000180 -0.000333 df H 4.200986 23.887075 5.443674 -0.000070 0.000221 -0.000046 df H 2.705011 24.668999 8.388311 -0.000454 -0.000265 -0.000143 df H 13.837152 21.521973 1.324224 0.000238 -0.000187 -0.000440 df H 16.604540 19.796801 2.252835 -0.000411 -0.000810 0.000309 df H 15.764381 22.646850 3.888901 0.000127 -0.000019 -0.000315 df H 16.261327 19.869565 24.329391 -0.000195 0.000739 -0.000295 df H 13.881869 18.243835 22.529541 -0.000049 0.000168 0.000471 df H 12.981850 20.396979 24.994687 0.000305 0.000127 -0.000212 df H 10.967997 28.194441 21.049499 0.000069 0.000183 -0.000197 df H 8.604449 29.527442 19.020292 0.000042 -0.000042 -0.000302 df H 10.651069 31.572898 20.769350 -0.000554 -0.000201 -0.000296 df H 22.119581 32.923102 17.911689 0.000216 0.000384 0.000134 df H 24.522589 31.749386 19.996403 -0.000212 0.000196 0.000371 df H 21.759556 33.262906 21.275759 -0.000086 -0.000611 -0.000112 df H 22.649373 33.520971 5.774794 0.000463 -0.000051 0.000469 df H 23.493550 30.236363 5.478560 0.000052 0.000215 0.000129 df H 25.274016 32.280722 7.510606 0.000036 -0.000094 0.000228 df H 9.551462 29.232565 6.335833 0.000172 0.000150 -0.000194 df H 11.722914 31.551688 5.122356 0.000051 -0.000244 0.000047 df H 11.415627 31.086043 8.475416 -0.000196 0.000093 -0.000188 df H 24.146555 22.153355 1.547466 -0.000148 0.000585 0.000539 df H 21.160436 20.628658 2.072992 -0.000321 0.000320 0.000025 df H 23.850304 19.801392 3.981507 0.000323 -0.000125 -0.000085 df H 30.580994 29.140652 5.803493 0.000136 -0.000232 -0.000230 df H 32.067190 29.964574 8.742221 0.000311 0.000614 -0.000066 df H 28.775355 30.634308 8.254076 -0.000556 0.000228 -0.000373 df H 32.348589 29.546669 18.026114 0.000492 -0.000005 0.000208 df H 32.415090 26.193024 18.513202 0.000055 -0.000133 0.000239 df H 31.260905 28.234703 20.960459 0.000042 0.000145 -0.000078 df H 20.904956 20.370619 24.305835 0.000608 -0.000551 -0.000228 df H 20.707431 23.281869 22.574013 0.000086 -0.000442 -0.000219 df H 22.938933 22.956753 25.121938 -0.000298 -0.000196 0.000455 df H 33.259577 22.408497 19.065850 -0.000305 -0.000112 -0.000020 df H 33.970216 19.537866 20.698800 -0.000035 0.000633 -0.000514 df H 30.904129 20.977314 21.033408 0.000110 -0.000035 -0.000110 df H 29.457527 9.158293 17.903848 0.000107 -0.000317 0.000598 df H 27.262643 7.618951 19.980177 0.000639 0.000507 0.000207 df H 29.946083 9.260772 21.263321 -0.000258 0.000048 -0.000149 df H 27.493999 6.669578 7.572973 0.000037 0.000591 0.000129 df H 29.756336 8.469565 5.822987 -0.000308 -0.000526 0.000246 df H 26.441946 9.203379 5.585733 0.000450 0.000018 0.000401 df H 32.586551 21.801310 6.596189 0.000192 -0.000159 -0.000473 df H 33.526340 18.794720 5.315782 -0.000395 0.000028 0.000177 df H 33.179723 19.180342 8.671787 0.000102 -0.000142 -0.000176 df H 19.137156 13.135927 1.433223 -0.000205 0.000404 -0.000427 df H 19.409852 16.425553 2.193764 0.000895 0.000266 0.000048 df H 17.316259 14.439156 3.990091 0.000132 -0.000084 0.000369 df H 22.081981 3.808071 5.626854 -0.000180 0.000182 -0.000163 df H 21.826738 1.990436 8.483272 0.000047 -0.000244 -0.000089 df H 24.178362 4.416477 8.228423 0.000489 -0.000247 0.000209 df H 20.793539 3.560875 20.810240 0.000279 0.000011 0.000494 df H 21.564370 1.914188 17.943653 0.000009 -0.000236 0.000148 df H 18.556183 3.446124 18.252228 -0.000360 -0.000216 -0.000223 df H 21.820424 14.890990 22.568583 -0.000439 -0.000059 0.000213 df H 20.314096 13.200898 25.100591 -0.000191 0.000452 -0.000001 df H 19.221421 16.290582 24.244149 -0.000237 -0.000510 -0.000142 df binding energy -20.8208158Ha -566.56347eV -13065.520kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2161269Ha Electrostatic = -2.8619945Ha Exchange-correlation = 7.3399332Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3885499Ha ===================== Total DFT-D energy = -18979.0032259Ha Total Energy Binding E Time Iter Ef -18979.003226Ha -20.8208158Ha 94.8m 15 Df binding energy extrapolated to T=0K -20.8208158 Ha -566.56347 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 102 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.903698 11.218388 9.381407 2 S 7.635485 12.021198 11.294834 3 Au 8.383643 9.825577 4.653080 4 S 6.971810 10.028226 2.673235 5 Au 9.532621 12.843172 7.014487 6 Au 11.555134 14.122679 8.600768 7 Au 7.223869 13.398900 5.407020 8 Au 7.737811 8.199895 7.002884 9 Au 5.655720 9.297010 8.610563 10 Au 8.472306 5.940411 5.392771 11 Au 12.323542 11.908069 7.038234 12 Au 14.493193 10.768637 8.206738 13 Au 11.621978 14.232163 5.801714 14 Au 14.296933 10.704539 5.410237 15 Au 7.168624 11.092640 7.030710 16 S 4.785311 8.231916 10.577153 17 S 15.407369 9.984277 3.405405 18 Au 12.699322 8.976561 7.033156 19 Au 11.579838 10.305955 9.386259 20 S 12.892600 10.929557 11.338040 21 Au 10.667615 11.500976 4.649514 22 S 11.598945 12.640753 2.707726 23 Au 12.765151 6.604003 8.629455 24 S 11.294429 16.512635 5.020687 25 S 11.083205 15.325600 10.614926 26 Au 10.470066 7.048624 7.037970 27 S 14.076335 6.408188 10.628533 28 Au 12.830134 6.458775 5.823387 29 S 14.989714 5.627634 5.072565 30 S 16.651062 9.958530 8.970431 31 Au 8.370768 5.752256 8.193523 32 S 6.618478 4.249539 8.932447 33 S 7.310243 5.385068 3.371734 34 S 7.317458 14.664733 3.371097 35 Au 9.440253 8.441936 9.377173 36 S 9.349973 6.967556 11.311929 37 Au 10.990346 8.695372 4.659794 38 S 11.539490 7.368214 2.686962 39 Au 7.108516 13.548426 8.203534 40 Au 5.491614 9.342987 5.803849 41 S 3.708141 7.895812 5.008352 42 S 6.699148 15.796684 9.018593 43 Au 5.674979 6.214037 9.792556 44 Au 5.496709 6.631786 4.171778 45 Au 8.881542 15.590106 9.854072 46 Au 9.305906 15.617853 4.158723 47 Au 15.381876 8.174162 9.810618 48 Au 15.210305 7.795712 4.213372 49 Au 11.033082 5.331765 3.765663 50 S 10.527026 3.223312 4.711909 51 Au 11.067636 3.466839 6.987704 52 Au 10.490168 5.222103 10.202543 53 S 11.665433 3.399724 9.260288 54 Au 13.587639 13.219657 3.834310 55 S 15.657863 13.831245 4.804140 56 Au 15.153181 14.166281 7.077742 57 Au 13.868403 12.794615 10.274435 58 S 14.894665 14.717715 9.347411 59 Au 5.441721 11.475764 3.733893 60 S 3.834597 12.957561 4.643398 61 Au 3.752977 12.363088 6.913572 62 Au 5.569233 11.929152 10.152881 63 S 3.411773 11.853279 9.181864 64 Au 9.996059 10.005131 7.014686 65 C 2.890168 8.618575 3.532962 66 C 6.825797 3.618497 3.528208 67 C 2.962961 8.142396 10.349407 68 C 7.197498 3.266753 10.370489 69 C 2.489594 13.283398 9.874283 70 C 2.208439 12.444716 3.960379 71 C 7.955257 11.095765 1.548190 72 C 7.602194 10.585659 12.437219 73 C 5.567258 15.748151 10.462777 74 C 11.899774 16.964190 10.453891 75 C 12.377225 16.857620 3.578464 76 C 6.021899 15.962332 3.505332 77 C 12.112088 11.289262 1.574723 78 C 16.039717 15.509776 4.155637 79 C 16.607565 14.784239 10.007919 80 C 11.629552 11.632453 12.469811 81 C 17.187368 10.908254 10.447127 82 C 15.097172 4.890467 10.451138 83 C 14.791299 4.525099 3.619378 84 C 17.176266 10.448119 3.607360 85 C 10.115611 7.686924 1.572340 86 C 11.779621 2.042128 4.070693 87 C 10.880435 1.873860 9.921323 88 C 10.597631 7.684257 12.450679 89 H 2.408351 7.810115 2.970519 90 H 3.604685 9.153424 2.898639 91 H 2.121733 9.309279 3.897299 92 H 6.367090 3.414682 4.501248 93 H 7.737561 3.020736 3.407969 94 H 6.117111 3.398325 2.720252 95 H 2.563548 7.474155 11.122171 96 H 2.700305 7.771275 9.353821 97 H 2.570444 9.157438 10.485712 98 H 7.787439 2.434524 9.968428 99 H 6.321474 2.870415 10.898165 100 H 7.815544 3.865996 11.047309 101 H 2.377200 13.108032 10.951550 102 H 1.501839 13.314261 9.396850 103 H 3.018441 14.224975 9.701443 104 H 2.016171 11.384755 4.145452 105 H 2.223066 12.640496 2.880668 106 H 1.431430 13.054272 4.438903 107 H 7.322305 11.388938 0.700749 108 H 8.786744 10.476016 1.192149 109 H 8.342151 11.984197 2.057918 110 H 8.605124 10.514521 12.874559 111 H 7.345969 9.654222 11.922120 112 H 6.869699 10.793616 13.226619 113 H 5.804014 14.919856 11.138915 114 H 4.553278 15.625250 10.065105 115 H 5.636303 16.707658 10.990667 116 H 11.705178 17.422155 9.478458 117 H 12.976795 16.801052 10.581641 118 H 11.514661 17.601972 11.258647 119 H 11.985532 17.738534 3.055889 120 H 12.432252 16.000394 2.899129 121 H 13.374433 17.082223 3.974442 122 H 5.054416 15.469207 3.352778 123 H 6.203499 16.696434 2.710634 124 H 6.040890 16.450026 4.484997 125 H 12.777807 11.723051 0.818884 126 H 11.197621 10.916216 1.096980 127 H 12.621038 10.478445 2.106923 128 H 16.182765 15.420569 3.071076 129 H 16.969226 15.856570 4.626184 130 H 15.227262 16.210978 4.367869 131 H 17.118136 15.635424 9.539009 132 H 17.153327 13.860751 9.796764 133 H 16.542559 14.941162 11.091797 134 H 11.062427 10.779667 12.862094 135 H 10.957901 12.320234 11.945653 136 H 12.138761 12.148190 13.293957 137 H 17.600210 11.858066 10.089213 138 H 17.976264 10.338994 10.953333 139 H 16.353761 11.100717 11.130400 140 H 15.588252 4.846360 9.474308 141 H 14.426769 4.031775 10.573054 142 H 15.846785 4.900590 11.252065 143 H 14.549198 3.529389 4.007445 144 H 15.746375 4.481901 3.081392 145 H 13.992475 4.870218 2.955842 146 H 17.244060 11.536756 3.490553 147 H 17.741375 9.945737 2.812991 148 H 17.557953 10.149800 4.588912 149 H 10.126947 6.951233 0.758429 150 H 10.271251 8.692029 1.160890 151 H 9.163370 7.640872 2.111465 152 H 11.685281 2.015144 2.977603 153 H 11.550212 1.053294 4.489154 154 H 12.794638 2.337099 4.354294 155 H 11.003467 1.884334 11.012305 156 H 11.411373 1.012945 9.495372 157 H 9.819509 1.823610 9.658663 158 H 11.546871 7.879973 11.942780 159 H 10.749757 6.985615 13.282661 160 H 10.171538 8.620605 12.829451 ---------------------------------------------------------------------- Energy is -20.820815832 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.390 4.544 Dihedral: 7 39 9 40 -6.708 -5.496 Dihedral: 40 9 31 10 6.076 5.258 Dihedral: 10 31 23 28 -6.551 -5.341 Dihedral: 28 23 12 14 5.569 4.829 Dihedral: 14 12 6 13 -6.400 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 102 -18979.0032259 -0.0000930 0.001649 0.013837 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614755Ha -20.4323449Ha 1.44E-02 94.9m 1 Ef -18978.607946Ha -20.4255361Ha 1.12E-02 95.0m 2 Ef -18978.615540Ha -20.4331297Ha 2.43E-03 95.0m 3 Ef -18978.614884Ha -20.4324736Ha 1.18E-03 95.1m 4 Ef -18978.614780Ha -20.4323697Ha 8.00E-04 95.1m 5 Ef -18978.614748Ha -20.4323376Ha 5.65E-04 95.1m 6 Ef -18978.614747Ha -20.4323368Ha 9.07E-05 95.2m 7 Ef -18978.614768Ha -20.4323578Ha 3.70E-05 95.2m 8 Ef -18978.614772Ha -20.4323617Ha 1.86E-05 95.3m 9 Ef -18978.614773Ha -20.4323631Ha 1.05E-05 95.3m 10 Ef -18978.614774Ha -20.4323643Ha 5.54E-06 95.4m 11 Ef -18978.614775Ha -20.4323653Ha 2.38E-06 95.4m 12 Ef -18978.614776Ha -20.4323659Ha 1.05E-06 95.5m 13 Ef -18978.614776Ha -20.4323660Ha 6.33E-07 95.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17047Ha -4.639eV Energy of Lowest Unoccupied Molecular Orbital: -0.11251Ha -3.061eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.825352 21.200339 17.731464 -0.000075 0.000352 0.000229 df S 14.429390 22.714957 21.349815 0.000234 0.000055 0.000140 df Au 15.843796 18.568406 8.788334 -0.000040 -0.000680 -0.000274 df S 13.179142 18.954076 5.049544 0.000017 -0.000414 0.000021 df Au 18.015402 24.269995 13.258650 0.000286 -0.000751 -0.000101 df Au 21.835599 26.684620 16.255918 0.003416 0.006468 0.000385 df Au 13.650862 25.316195 10.217677 -0.005154 0.004634 -0.000591 df Au 14.625304 15.494626 13.235926 -0.000020 0.000581 0.000636 df Au 10.691339 17.567834 16.270938 -0.006535 -0.000480 0.000812 df Au 16.012569 11.226189 10.192614 -0.001119 -0.007023 -0.000633 df Au 23.288167 22.502635 13.301354 -0.000028 -0.000009 0.000113 df Au 27.387880 20.349866 15.513751 -0.006184 -0.001743 0.000886 df Au 21.963148 26.896490 10.963349 -0.003402 -0.006654 -0.000216 df Au 27.017457 20.226417 10.226064 0.006174 0.002294 -0.000631 df Au 13.551358 20.959606 13.285012 -0.000151 0.000381 0.000419 df S 9.042424 15.558404 19.987087 -0.000059 0.000069 -0.000224 df S 29.114599 18.867672 6.436872 -0.000297 -0.000047 -0.000078 df Au 23.996168 16.965766 13.291942 -0.000505 0.000397 -0.000013 df Au 21.882856 19.475363 17.739788 0.000107 -0.000123 0.000560 df S 24.360702 20.655079 21.428945 0.000037 -0.000148 -0.000343 df Au 20.159194 21.737294 8.785369 0.000060 0.000082 -0.000020 df S 21.919703 23.884118 5.111172 0.000591 0.000076 -0.000561 df Au 24.120800 12.484658 16.303499 0.003427 -0.005967 0.000605 df S 21.346962 31.200937 9.486912 0.000176 0.000130 0.000125 df S 20.944116 28.960325 20.062925 0.000268 -0.000050 -0.000228 df Au 19.785263 13.319426 13.299498 -0.000356 0.000481 0.000139 df S 26.599870 12.109847 20.083464 0.000326 -0.000241 -0.000082 df Au 24.244808 12.206653 11.000920 -0.003803 0.005733 -0.000620 df S 28.320754 10.632096 9.582370 -0.000175 -0.000272 -0.000110 df S 31.464019 18.820204 16.955073 -0.000105 -0.000170 -0.000384 df Au 15.822230 10.867068 15.483372 0.001490 0.006609 0.000806 df S 12.513246 8.031099 16.883002 0.000398 -0.000021 -0.000143 df S 13.813216 10.176717 6.369224 -0.000109 0.000158 0.000117 df S 13.827014 27.710277 6.369009 -0.000463 -0.000042 -0.000002 df Au 17.840329 15.953733 17.717831 -0.000288 -0.000438 -0.000125 df S 17.671344 13.171055 21.379895 -0.000174 0.000050 0.000280 df Au 20.770644 16.429851 8.803169 0.000101 -0.000253 -0.000420 df S 21.804303 13.924447 5.073609 0.000143 0.000056 0.000016 df Au 13.430949 25.600413 15.504787 0.004856 -0.004777 0.000660 df Au 10.380975 17.655600 10.962307 0.007055 0.000335 -0.000501 df S 7.008373 14.922923 9.461574 -0.000407 -0.000073 -0.000009 df S 12.657797 29.845247 17.044319 -0.000291 -0.000166 -0.000263 df Au 10.727897 11.744610 18.506560 -0.000041 -0.000150 0.000024 df Au 10.388527 12.533135 7.882679 0.000018 0.000008 0.000049 df Au 16.782143 29.458764 18.623096 -0.000078 0.000202 -0.000031 df Au 17.587009 29.512425 7.858772 0.000061 0.000165 -0.000066 df Au 29.065940 15.449908 18.541872 0.000060 0.000072 -0.000159 df Au 28.740250 14.730553 7.962931 0.000032 -0.000062 -0.000027 df Au 20.847843 10.074137 7.111265 -0.000230 0.000066 -0.000439 df S 19.895288 6.088675 8.903381 0.000126 -0.000469 -0.000255 df Au 20.913859 6.551931 13.205323 -0.000177 0.000052 -0.000186 df Au 19.824493 9.867669 19.285339 0.000363 -0.000444 -0.000013 df S 22.042954 6.424353 17.500643 0.000437 0.000435 0.000029 df Au 25.676563 24.983643 7.238700 -0.000431 -0.000436 -0.000191 df S 29.590750 26.142283 9.075509 0.000585 -0.000345 -0.000445 df Au 28.635890 26.769483 13.374452 -0.000342 0.000057 0.000617 df Au 26.205931 24.180776 19.417825 -0.000059 -0.000326 0.000284 df S 28.150737 27.812640 17.663845 0.000831 0.000190 -0.000103 df Au 10.282023 21.688588 7.051904 -0.000093 0.000118 -0.000315 df S 7.242482 24.485439 8.776070 -0.000450 0.000242 0.000240 df Au 7.090672 23.362522 13.064972 0.000336 0.000121 -0.000280 df Au 10.523668 22.544839 19.189863 -0.000053 0.000137 0.000028 df S 6.446738 22.401362 17.352167 -0.000358 -0.000385 -0.000036 df Au 18.890371 18.909382 13.257164 -0.000155 0.000757 0.000162 df C 5.462562 16.288239 6.671886 -0.000183 0.000478 -0.000229 df C 12.898010 6.838020 6.667431 -0.000296 -0.000434 0.000039 df C 5.599429 15.386146 19.555850 -0.000835 -0.000176 0.000081 df C 13.602702 6.174054 19.602693 0.000051 -0.000176 0.000283 df C 4.706733 25.106198 18.658302 0.000182 -0.000438 -0.000204 df C 4.172031 23.514031 7.484953 0.000505 0.000314 0.000213 df C 15.038375 20.976277 2.927226 0.000237 0.000558 -0.000629 df C 14.365539 19.995145 23.503644 0.000218 -0.000732 0.000536 df C 10.521732 29.757437 19.777037 -0.000385 -0.000055 0.000372 df C 22.486470 32.056767 19.753932 0.000282 0.000694 -0.000129 df C 23.389252 31.853643 6.757562 0.000413 0.000071 -0.000295 df C 11.380978 30.163942 6.623235 -0.000338 0.000640 -0.000034 df C 22.889591 21.327518 2.976906 0.000043 0.000340 -0.000473 df C 30.308413 29.313053 7.855142 -0.000015 -0.000420 0.000165 df C 31.384264 27.935743 18.911273 -0.000896 0.000270 -0.000473 df C 21.970046 21.987769 23.564224 -0.000198 0.000271 0.000391 df C 32.478719 20.614434 19.745838 -0.000102 0.000139 0.000218 df C 28.529555 9.241117 19.747565 0.000512 -0.000706 -0.000187 df C 27.948611 8.549983 6.834539 -0.000089 -0.000087 0.000065 df C 32.457053 19.743800 6.817371 0.000902 0.000183 0.000029 df C 19.108471 14.525601 2.972337 -0.000421 -0.000014 -0.000349 df C 22.263601 3.860596 7.694077 -0.000574 0.000384 0.000331 df C 20.557467 3.540768 18.746714 0.000324 0.000089 0.000032 df C 20.034550 14.525046 23.529935 0.000417 0.000473 0.000435 df H 4.554807 14.758180 5.610326 -0.000110 0.000595 0.000577 df H 6.813336 17.299061 5.474000 -0.000135 -0.000415 0.000199 df H 4.009057 17.591013 7.361696 0.000312 -0.000449 0.000087 df H 12.033961 6.454413 8.508181 -0.000249 -0.000075 -0.000046 df H 14.621978 5.709164 6.438570 0.000045 0.000106 -0.000375 df H 11.555519 6.421234 5.143209 0.000057 0.000248 0.000051 df H 4.844045 14.120489 21.013143 0.000107 0.000262 -0.000054 df H 5.105480 14.686806 17.673435 -0.000142 -0.000100 0.000383 df H 4.857479 17.303766 19.816651 0.000117 -0.000149 0.000407 df H 14.711849 4.597132 18.843627 -0.000093 0.000172 -0.000340 df H 11.944412 5.432263 20.599876 0.000388 -0.000316 -0.000366 df H 14.774326 7.303116 20.880978 -0.000120 -0.000175 -0.000220 df H 4.492455 24.776736 20.694230 -0.000215 -0.000285 0.000115 df H 2.839278 25.165052 17.757964 -0.000347 0.000351 0.000232 df H 5.706214 26.885689 18.330441 0.000361 0.000376 0.000260 df H 3.809768 21.511159 7.837734 0.000168 -0.000241 -0.000247 df H 4.198521 23.882640 5.444187 -0.000187 0.000326 -0.000067 df H 2.701149 24.665918 8.385049 -0.000487 -0.000273 -0.000305 df H 13.841729 21.535809 1.328824 0.000321 -0.000275 -0.000343 df H 16.606396 19.804224 2.250233 -0.000600 -0.000710 0.000392 df H 15.773491 22.649529 3.895395 0.000098 -0.000256 -0.000398 df H 16.261156 19.860034 24.327164 -0.000336 0.000812 -0.000501 df H 13.880680 18.238580 22.525528 0.000009 0.000326 0.000547 df H 12.980532 20.388337 24.993674 0.000343 0.000219 -0.000452 df H 10.967479 28.189674 21.052259 0.000152 0.000181 -0.000190 df H 8.603667 29.533181 19.027476 -0.000040 -0.000001 -0.000394 df H 10.661055 31.569513 20.775364 -0.000513 -0.000198 -0.000331 df H 22.116957 32.918189 17.909141 0.000119 0.000344 0.000147 df H 24.521543 31.747810 19.996013 -0.000223 0.000111 0.000425 df H 21.758835 33.264951 21.272300 -0.000075 -0.000601 -0.000146 df H 22.641625 33.513790 5.768799 0.000478 -0.000163 0.000533 df H 23.496412 30.232447 5.475869 0.000021 0.000288 0.000107 df H 25.272709 32.286814 7.503148 0.000015 -0.000047 0.000238 df H 9.552440 29.233198 6.333008 0.000194 0.000126 -0.000169 df H 11.725891 31.552939 5.123411 0.000056 -0.000216 0.000020 df H 11.415411 31.082766 8.475851 -0.000222 0.000053 -0.000189 df H 24.143222 22.146612 1.544605 -0.000179 0.000619 0.000631 df H 21.161244 20.615524 2.079686 -0.000368 0.000205 0.000093 df H 23.855783 19.796865 3.982114 0.000360 -0.000366 -0.000092 df H 30.578699 29.147643 5.805615 0.000157 -0.000226 -0.000106 df H 32.065854 29.967114 8.743065 0.000281 0.000509 -0.000130 df H 28.773912 30.638765 8.257367 -0.000545 0.000249 -0.000422 df H 32.353402 29.543581 18.028954 0.000552 -0.000023 0.000383 df H 32.413300 26.189698 18.511768 -0.000068 -0.000072 0.000282 df H 31.265292 28.230650 20.959886 0.000215 0.000158 -0.000153 df H 20.900548 20.376986 24.309050 0.000699 -0.000446 -0.000268 df H 20.700588 23.283735 22.570562 0.000202 -0.000538 -0.000060 df H 22.931129 22.966727 25.118671 -0.000397 -0.000290 0.000285 df H 33.266122 22.406141 19.068135 -0.000280 0.000019 -0.000126 df H 33.963481 19.533613 20.706730 -0.000005 0.000540 -0.000450 df H 30.901551 20.983904 21.032986 0.000094 -0.000078 -0.000156 df H 29.461211 9.162436 17.904106 0.000080 -0.000177 0.000847 df H 27.260499 7.620232 19.974732 0.000603 0.000686 0.000252 df H 29.942710 9.260953 21.263222 -0.000400 0.000165 -0.000331 df H 27.495170 6.666823 7.567386 0.000026 0.000483 0.000229 df H 29.755487 8.473816 5.820680 -0.000201 -0.000439 0.000289 df H 26.439085 9.200247 5.579033 0.000380 0.000045 0.000280 df H 32.584380 21.800610 6.595278 0.000140 -0.000256 -0.000410 df H 33.527629 18.792797 5.319527 -0.000338 0.000042 0.000338 df H 33.177582 19.182777 8.672579 0.000051 -0.000084 -0.000427 df H 19.126054 13.132665 1.437842 -0.000199 0.000614 -0.000189 df H 19.404439 16.422119 2.189319 0.000977 0.000127 0.000034 df H 17.311750 14.441452 3.994793 0.000299 -0.000141 0.000257 df H 22.089583 3.812078 5.627772 -0.000170 0.000179 -0.000213 df H 21.830611 1.989466 8.480107 0.000030 -0.000366 -0.000106 df H 24.181516 4.417803 8.232467 0.000613 -0.000200 0.000180 df H 20.782646 3.561556 20.809210 0.000188 0.000012 0.000492 df H 21.562674 1.913214 17.945683 -0.000046 -0.000254 0.000153 df H 18.553595 3.444192 18.246500 -0.000373 -0.000268 -0.000125 df H 21.826988 14.891529 22.567315 -0.000552 -0.000114 0.000195 df H 20.318479 13.202522 25.100196 -0.000343 0.000415 -0.000193 df H 19.228582 16.293899 24.243896 -0.000307 -0.000745 -0.000302 df binding energy -20.8210057Ha -566.56863eV -13065.639kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.1995151Ha Electrostatic = -2.8782411Ha Exchange-correlation = 7.3394678Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3886396Ha ===================== Total DFT-D energy = -18979.0034157Ha Total Energy Binding E Time Iter Ef -18979.003416Ha -20.8210057Ha 95.8m 15 Df binding energy extrapolated to T=0K -20.8210057 Ha -566.56863 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 103 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.903593 11.218736 9.383087 2 S 7.635705 12.020237 11.297836 3 Au 8.384176 9.825977 4.650586 4 S 6.974102 10.030065 2.672104 5 Au 9.533340 12.843128 7.016175 6 Au 11.554901 14.120893 8.602262 7 Au 7.223725 13.396754 5.406962 8 Au 7.739377 8.199403 7.004150 9 Au 5.657613 9.296497 8.610210 10 Au 8.473486 5.940643 5.393699 11 Au 12.323567 11.907882 7.038773 12 Au 14.493042 10.768685 8.209523 13 Au 11.622398 14.233009 5.801554 14 Au 14.297023 10.703359 5.411400 15 Au 7.171070 11.091346 7.030125 16 S 4.785045 8.233153 10.576711 17 S 15.406782 9.984342 3.406246 18 Au 12.698225 8.977897 7.033793 19 Au 11.579909 10.305918 9.387492 20 S 12.891128 10.930197 11.339709 21 Au 10.667786 11.502881 4.649017 22 S 11.599407 12.638931 2.704715 23 Au 12.764178 6.606596 8.627440 24 S 11.296326 16.510825 5.020258 25 S 11.083149 15.325144 10.616843 26 Au 10.469910 7.048337 7.037791 27 S 14.076045 6.408255 10.627711 28 Au 12.829800 6.459483 5.821436 29 S 14.986698 5.626263 5.070772 30 S 16.650042 9.959223 8.972238 31 Au 8.372764 5.750605 8.193448 32 S 6.621725 4.249875 8.934100 33 S 7.309639 5.385287 3.370448 34 S 7.316941 14.663647 3.370335 35 Au 9.440696 8.442352 9.375872 36 S 9.351273 6.969822 11.313753 37 Au 10.991352 8.694303 4.658436 38 S 11.538340 7.368500 2.684839 39 Au 7.107352 13.547155 8.204780 40 Au 5.493376 9.342941 5.801003 41 S 3.708671 7.896871 5.006849 42 S 6.698218 15.793425 9.019465 43 Au 5.676959 6.214980 9.793250 44 Au 5.497372 6.632250 4.171334 45 Au 8.880728 15.588906 9.854918 46 Au 9.306645 15.617303 4.158683 47 Au 15.381033 8.175739 9.811936 48 Au 15.208685 7.795073 4.213802 49 Au 11.032203 5.331004 3.763120 50 S 10.528133 3.221988 4.711466 51 Au 11.067137 3.467132 6.987956 52 Au 10.490670 5.221746 10.205362 53 S 11.664629 3.399621 9.260942 54 Au 13.587452 13.220775 3.830555 55 S 15.658750 13.833900 4.802553 56 Au 15.153460 14.165800 7.077455 57 Au 13.867581 12.795916 10.275470 58 S 14.896728 14.717815 9.347304 59 Au 5.441013 11.477106 3.731707 60 S 3.832556 12.957136 4.644096 61 Au 3.752222 12.362914 6.913685 62 Au 5.568885 11.930215 10.154838 63 S 3.411467 11.854290 9.182372 64 Au 9.996354 10.006414 7.015389 65 C 2.890663 8.619365 3.530610 66 C 6.825333 3.618525 3.528253 67 C 2.963090 8.141998 10.348510 68 C 7.198240 3.267169 10.373299 69 C 2.490696 13.285628 9.873548 70 C 2.207744 12.443089 3.960867 71 C 7.957965 11.100168 1.549021 72 C 7.601916 10.580975 12.437593 73 C 5.567861 15.746957 10.465557 74 C 11.899328 16.963711 10.453330 75 C 12.377059 16.856222 3.575948 76 C 6.022554 15.962070 3.504865 77 C 12.112650 11.286037 1.575311 78 C 16.038522 15.511800 4.156762 79 C 16.607837 14.782959 10.007415 80 C 11.626048 11.635426 12.469651 81 C 17.186998 10.908689 10.449047 82 C 15.097191 4.890188 10.449962 83 C 14.789768 4.524456 3.616682 84 C 17.175533 10.447969 3.607598 85 C 10.111767 7.686617 1.572893 86 C 11.781390 2.042939 4.071530 87 C 10.878543 1.873694 9.920334 88 C 10.601827 7.686323 12.451505 89 H 2.410300 7.809693 2.968856 90 H 3.605462 9.154269 2.896716 91 H 2.121502 9.308763 3.895642 92 H 6.368098 3.415528 4.502336 93 H 7.737617 3.021160 3.407144 94 H 6.114917 3.397971 2.721669 95 H 2.563358 7.472241 11.119677 96 H 2.701704 7.771923 9.352379 97 H 2.570467 9.156759 10.486520 98 H 7.785175 2.432698 9.971618 99 H 6.320711 2.874630 10.900985 100 H 7.818237 3.864642 11.049738 101 H 2.377305 13.111284 10.950915 102 H 1.502481 13.316772 9.397110 103 H 3.019599 14.227294 9.700051 104 H 2.016042 11.383215 4.147550 105 H 2.221762 12.638149 2.880940 106 H 1.429387 13.052641 4.437177 107 H 7.324728 11.396260 0.703183 108 H 8.787726 10.479944 1.190772 109 H 8.346972 11.985615 2.061354 110 H 8.605033 10.509477 12.873381 111 H 7.345340 9.651441 11.919996 112 H 6.869002 10.789043 13.226083 113 H 5.803740 14.917333 11.140375 114 H 4.552865 15.628286 10.068907 115 H 5.641587 16.705867 10.993849 116 H 11.703789 17.419555 9.477109 117 H 12.976242 16.800218 10.581434 118 H 11.514280 17.603054 11.256816 119 H 11.981432 17.734734 3.052717 120 H 12.433766 15.998322 2.897705 121 H 13.373742 17.085446 3.970495 122 H 5.054933 15.469542 3.351284 123 H 6.205075 16.697096 2.711193 124 H 6.040776 16.448292 4.485227 125 H 12.776043 11.719483 0.817370 126 H 11.198048 10.909266 1.100522 127 H 12.623937 10.476050 2.107244 128 H 16.181550 15.424268 3.072199 129 H 16.968519 15.857914 4.626631 130 H 15.226499 16.213336 4.369610 131 H 17.120683 15.633790 9.540511 132 H 17.152380 13.858991 9.796006 133 H 16.544880 14.939016 11.091494 134 H 11.060094 10.783037 12.863795 135 H 10.954280 12.321222 11.943827 136 H 12.134631 12.153468 13.292228 137 H 17.603674 11.856819 10.090422 138 H 17.972700 10.336743 10.957529 139 H 16.352397 11.104204 11.130177 140 H 15.590202 4.848553 9.474445 141 H 14.425635 4.032453 10.570173 142 H 15.845000 4.900685 11.252012 143 H 14.549818 3.527931 4.004488 144 H 15.745926 4.484150 3.080171 145 H 13.990961 4.868561 2.952297 146 H 17.242911 11.536386 3.490071 147 H 17.742057 9.944720 2.814972 148 H 17.556820 10.151088 4.589331 149 H 10.121072 6.949507 0.760873 150 H 10.268387 8.690211 1.158538 151 H 9.160983 7.642087 2.113954 152 H 11.689304 2.017265 2.978089 153 H 11.552262 1.052780 4.487479 154 H 12.796307 2.337801 4.356434 155 H 10.997702 1.884694 11.011760 156 H 11.410476 1.012429 9.496446 157 H 9.818140 1.822588 9.655632 158 H 11.550344 7.880258 11.942109 159 H 10.752076 6.986474 13.282452 160 H 10.175328 8.622360 12.829317 ---------------------------------------------------------------------- Energy is -20.821005670 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.459 4.544 Dihedral: 7 39 9 40 -6.734 -5.496 Dihedral: 40 9 31 10 6.082 5.258 Dihedral: 10 31 23 28 -6.631 -5.341 Dihedral: 28 23 12 14 5.580 4.829 Dihedral: 14 12 6 13 -6.455 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 103 -18979.0034157 -0.0001898 0.000977 0.015168 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614826Ha -20.4324164Ha 1.44E-02 95.8m 1 Ef -18978.608066Ha -20.4256564Ha 1.12E-02 95.9m 2 Ef -18978.615665Ha -20.4332545Ha 2.43E-03 95.9m 3 Ef -18978.615007Ha -20.4325971Ha 1.20E-03 96.0m 4 Ef -18978.614902Ha -20.4324919Ha 8.12E-04 96.0m 5 Ef -18978.614868Ha -20.4324575Ha 5.64E-04 96.1m 6 Ef -18978.614866Ha -20.4324562Ha 9.08E-05 96.1m 7 Ef -18978.614887Ha -20.4324772Ha 3.71E-05 96.2m 8 Ef -18978.614891Ha -20.4324812Ha 1.86E-05 96.2m 9 Ef -18978.614893Ha -20.4324826Ha 1.05E-05 96.3m 10 Ef -18978.614894Ha -20.4324837Ha 5.73E-06 96.3m 11 Ef -18978.614895Ha -20.4324848Ha 2.41E-06 96.4m 12 Ef -18978.614895Ha -20.4324853Ha 1.06E-06 96.4m 13 Ef -18978.614896Ha -20.4324855Ha 6.36E-07 96.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17043Ha -4.638eV Energy of Lowest Unoccupied Molecular Orbital: -0.11247Ha -3.061eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.825728 21.200451 17.734140 -0.000005 0.000226 0.000197 df S 14.429440 22.713443 21.354924 0.000247 0.000315 0.000209 df Au 15.844088 18.569600 8.784021 -0.000307 -0.000553 -0.000654 df S 13.183098 18.957939 5.047868 0.000237 -0.000529 0.000149 df Au 18.016449 24.271735 13.262154 0.000327 -0.000729 0.000018 df Au 21.834266 26.680418 16.258823 0.003379 0.006329 0.000298 df Au 13.651449 25.312154 10.217830 -0.005179 0.004524 -0.000522 df Au 14.628101 15.492138 13.237451 0.000127 0.000387 0.000842 df Au 10.694917 17.566960 16.269526 -0.006468 -0.000550 0.000878 df Au 16.014243 11.227309 10.194446 -0.000922 -0.006866 -0.000127 df Au 23.287963 22.502288 13.302055 -0.000100 -0.000103 0.000162 df Au 27.388344 20.349211 15.517791 -0.005912 -0.001877 0.001057 df Au 21.964194 26.899428 10.963402 -0.003507 -0.006073 -0.000433 df Au 27.016955 20.223214 10.228181 0.006181 0.002125 -0.000672 df Au 13.557013 20.956470 13.283547 -0.000046 0.000297 0.000346 df S 9.042223 15.560760 19.985966 -0.000332 0.000198 -0.000283 df S 29.113778 18.867278 6.438792 -0.000065 0.000105 0.000016 df Au 23.995232 16.967579 13.293403 -0.000487 0.000423 0.000121 df Au 21.883895 19.474961 17.741009 0.000060 -0.000175 0.000502 df S 24.358207 20.656533 21.431975 0.000234 -0.000443 -0.000344 df Au 20.158256 21.739922 8.785505 -0.000005 0.000217 -0.000071 df S 21.919277 23.880281 5.106679 0.000529 -0.000147 -0.000838 df Au 24.118574 12.490541 16.299328 0.003205 -0.005720 0.000190 df S 21.350562 31.196713 9.485683 0.000218 -0.000255 0.000318 df S 20.943447 28.959450 20.066813 0.000429 0.000081 -0.000115 df Au 19.785407 13.317882 13.299298 -0.000460 0.000346 0.000257 df S 26.598877 12.110626 20.081895 0.000465 -0.000246 0.000031 df Au 24.245198 12.208141 10.997965 -0.003511 0.005650 -0.000634 df S 28.314784 10.629860 9.578920 -0.000332 -0.000088 -0.000031 df S 31.461471 18.821691 16.959621 -0.000382 -0.000209 -0.000262 df Au 15.825327 10.863672 15.482371 0.001375 0.006590 0.000658 df S 12.519234 8.031939 16.886560 0.000592 -0.000033 -0.000224 df S 13.811625 10.177336 6.366654 -0.000403 0.000093 -0.000164 df S 13.826824 27.708099 6.367652 -0.000737 -0.000033 -0.000180 df Au 17.841077 15.955830 17.714937 -0.000303 -0.000219 -0.000418 df S 17.673919 13.175674 21.382307 -0.000424 0.000012 0.000379 df Au 20.773133 16.427688 8.801300 0.000243 -0.000522 -0.000624 df S 21.801977 13.924660 5.069944 0.000255 0.000167 -0.000054 df Au 13.428920 25.598849 15.506399 0.004795 -0.004361 0.000869 df Au 10.384240 17.655367 10.957553 0.006882 0.000265 -0.000701 df S 7.010309 14.925627 9.458571 -0.000277 -0.000105 0.000052 df S 12.656489 29.838752 17.046613 -0.000159 -0.000460 -0.000347 df Au 10.731899 11.746729 18.507845 -0.000031 -0.000148 0.000026 df Au 10.389839 12.534325 7.882015 0.000063 -0.000015 0.000092 df Au 16.780594 29.456079 18.624986 -0.000277 0.000248 -0.000105 df Au 17.588493 29.510996 7.858709 0.000241 0.000306 -0.000001 df Au 29.063742 15.453295 18.545093 0.000141 0.000299 -0.000204 df Au 28.736799 14.729299 7.964030 -0.000029 -0.000173 0.000085 df Au 20.846563 10.072898 7.107377 -0.000297 0.000045 -0.000557 df S 19.897979 6.087170 8.903229 0.000359 -0.000688 -0.000287 df Au 20.912972 6.553163 13.206307 -0.000194 0.000051 -0.000119 df Au 19.824623 9.868014 19.290519 0.000431 -0.000490 0.000094 df S 22.039929 6.424195 17.501939 0.000375 0.000333 0.000011 df Au 25.676068 24.986280 7.232202 -0.000584 -0.000429 -0.000420 df S 29.591072 26.148467 9.072900 0.001012 0.000411 -0.000473 df Au 28.636429 26.768068 13.372847 -0.000343 -0.000033 0.000523 df Au 26.204124 24.183487 19.419145 -0.000073 -0.000116 0.000240 df S 28.153783 27.811705 17.663550 0.001161 0.000075 0.000023 df Au 10.280979 21.690845 7.048263 -0.000142 0.000204 -0.000432 df S 7.239230 24.483343 8.777490 -0.000592 0.000144 0.000420 df Au 7.089220 23.361709 13.065749 0.000302 0.000122 -0.000282 df Au 10.523490 22.546785 19.193181 -0.000105 0.000197 0.000032 df S 6.447366 22.404405 17.353209 -0.000373 -0.000337 -0.000145 df Au 18.891243 18.910629 13.258282 -0.000131 0.000801 0.000483 df C 5.464012 16.289400 6.667047 -0.000221 0.000528 -0.000325 df C 12.897287 6.839020 6.667714 -0.000243 -0.000236 0.000022 df C 5.600985 15.385195 19.553770 -0.000524 -0.000162 0.000092 df C 13.604514 6.175510 19.608101 0.000096 -0.000100 0.000230 df C 4.709131 25.111187 18.657146 0.000247 -0.000376 -0.000196 df C 4.170316 23.510092 7.485573 0.000571 0.000256 0.000205 df C 15.043086 20.984419 2.930845 0.000273 0.000571 -0.000522 df C 14.364264 19.986899 23.502745 0.000211 -0.000965 0.000733 df C 10.523429 29.754639 19.782327 -0.000384 -0.000135 0.000344 df C 22.484907 32.055055 19.752899 0.000196 0.000512 -0.000136 df C 23.388470 31.850317 6.752668 0.000435 -0.000012 -0.000256 df C 11.383091 30.162627 6.622582 -0.000099 0.000449 -0.000037 df C 22.891204 21.321763 2.979410 -0.000002 0.000695 -0.000115 df C 30.305626 29.317451 7.857168 -0.000164 -0.000656 0.000260 df C 31.385642 27.932504 18.910812 -0.001070 0.000269 -0.000550 df C 21.963561 21.993506 23.562278 -0.000412 0.000310 0.000421 df C 32.477709 20.615154 19.749642 -0.000182 0.000075 0.000066 df C 28.529415 9.241756 19.745298 0.000564 -0.000843 -0.000182 df C 27.945408 8.549098 6.828783 -0.000150 -0.000049 0.000085 df C 32.454401 19.742881 6.817974 0.000455 0.000063 -0.000032 df C 19.101126 14.524714 2.975082 -0.000523 0.000053 -0.000273 df C 22.267812 3.862144 7.695345 -0.000646 0.000482 0.000440 df C 20.553205 3.540699 18.744726 0.000371 0.000106 -0.000057 df C 20.042630 14.528205 23.529966 0.000741 0.000638 0.000688 df H 4.558822 14.756435 5.606430 -0.000143 0.000377 0.000525 df H 6.815255 17.301304 5.469489 0.000059 -0.000322 0.000077 df H 4.008660 17.590596 7.357986 0.000144 -0.000308 0.000266 df H 12.036403 6.456557 8.510738 -0.000307 -0.000084 0.000097 df H 14.621885 5.710089 6.437250 0.000277 0.000001 -0.000353 df H 11.551110 6.421074 5.146113 -0.000151 0.000230 -0.000107 df H 4.844247 14.116077 21.008115 -0.000024 0.000152 0.000026 df H 5.108904 14.688191 17.669777 -0.000116 -0.000180 0.000330 df H 4.857325 17.302121 19.818020 0.000122 -0.000018 0.000472 df H 14.707570 4.593462 18.850232 -0.000063 0.000115 -0.000401 df H 11.942910 5.441496 20.605956 0.000286 -0.000282 -0.000370 df H 14.780378 7.301229 20.885897 -0.000076 -0.000183 -0.000104 df H 4.493534 24.783302 20.692975 -0.000295 -0.000290 0.000021 df H 2.841401 25.169907 17.757901 -0.000296 0.000331 0.000338 df H 5.709348 26.889725 18.327462 0.000345 0.000326 0.000240 df H 3.810287 21.507672 7.842236 0.000262 -0.000209 -0.000145 df H 4.196733 23.877372 5.444566 -0.000250 0.000431 -0.000058 df H 2.697815 24.662424 8.382365 -0.000497 -0.000267 -0.000419 df H 13.845422 21.550978 1.335666 0.000282 -0.000305 -0.000369 df H 16.608823 19.813050 2.247819 -0.000641 -0.000637 0.000395 df H 15.782374 22.652360 3.904525 0.000142 -0.000331 -0.000382 df H 16.260730 19.848814 24.324281 -0.000207 0.000818 -0.000552 df H 13.878389 18.233555 22.519067 0.000019 0.000254 0.000487 df H 12.978361 20.379046 24.992295 0.000237 0.000322 -0.000500 df H 10.966758 28.183918 21.055478 0.000251 0.000074 -0.000080 df H 8.602824 29.539261 19.035402 -0.000215 0.000033 -0.000485 df H 10.672319 31.565659 20.782044 -0.000458 -0.000064 -0.000296 df H 22.113780 32.912078 17.905952 0.000006 0.000341 0.000030 df H 24.520455 31.746266 19.995366 -0.000072 0.000037 0.000484 df H 21.757764 33.267691 21.268757 -0.000120 -0.000439 -0.000016 df H 22.632858 33.505947 5.761924 0.000423 -0.000123 0.000496 df H 23.499334 30.227476 5.472789 -0.000009 0.000237 -0.000015 df H 25.271231 32.293157 7.495179 0.000113 0.000027 0.000286 df H 9.553427 29.233924 6.330017 0.000077 0.000086 -0.000170 df H 11.729662 31.554182 5.124681 0.000080 -0.000065 -0.000141 df H 11.415786 31.078825 8.476932 -0.000250 0.000078 -0.000056 df H 24.140084 22.138503 1.541068 -0.000136 0.000601 0.000506 df H 21.163401 20.601949 2.087047 -0.000375 0.000151 0.000106 df H 23.862532 19.794249 3.984765 0.000357 -0.000450 -0.000150 df H 30.575517 29.154638 5.807957 0.000154 -0.000242 0.000109 df H 32.063563 29.969488 8.744348 0.000142 0.000342 -0.000209 df H 28.771938 30.642576 8.261325 -0.000407 0.000076 -0.000463 df H 32.357723 29.539872 18.031061 0.000581 -0.000007 0.000499 df H 32.410707 26.185192 18.509913 -0.000285 0.000038 0.000307 df H 31.269206 28.225752 20.959572 0.000327 0.000161 -0.000254 df H 20.895210 20.384344 24.312019 0.000693 -0.000416 -0.000252 df H 20.693572 23.286389 22.565504 0.000194 -0.000493 0.000034 df H 22.924017 22.978082 25.113238 -0.000390 -0.000289 0.000191 df H 33.273316 22.403534 19.070627 -0.000222 0.000232 -0.000269 df H 33.955862 19.528285 20.715498 0.000114 0.000351 -0.000316 df H 30.898505 20.990961 21.032999 -0.000028 -0.000122 -0.000120 df H 29.465300 9.167764 17.903287 0.000218 -0.000058 0.000722 df H 27.257887 7.621358 19.968378 0.000345 0.000564 0.000325 df H 29.939922 9.261317 21.263808 -0.000300 0.000258 -0.000255 df H 27.495942 6.663811 7.561030 -0.000043 0.000211 0.000382 df H 29.754938 8.478966 5.818020 0.000039 -0.000340 0.000284 df H 26.435373 9.197285 5.571362 0.000163 0.000105 0.000047 df H 32.581977 21.799810 6.594682 0.000138 -0.000177 -0.000343 df H 33.528708 18.790172 5.323145 -0.000148 -0.000052 0.000305 df H 33.175041 19.185282 8.674098 0.000072 -0.000048 -0.000492 df H 19.114673 13.127925 1.444557 -0.000170 0.000692 -0.000040 df H 19.397648 16.418144 2.185392 0.001004 0.000012 0.000010 df H 17.306445 14.443992 4.000895 0.000320 -0.000177 0.000185 df H 22.098148 3.816686 5.628607 -0.000156 0.000180 -0.000205 df H 21.834726 1.989169 8.477121 0.000001 -0.000410 -0.000131 df H 24.184050 4.420678 8.237371 0.000513 -0.000134 0.000137 df H 20.770525 3.563015 20.807883 0.000092 0.000045 0.000432 df H 21.560609 1.912824 17.947288 -0.000087 -0.000263 0.000125 df H 18.551003 3.443343 18.239884 -0.000214 -0.000257 -0.000015 df H 21.834542 14.891004 22.564190 -0.000424 -0.000127 0.000049 df H 20.323505 13.203316 25.099022 -0.000439 0.000236 -0.000201 df H 19.236876 16.297843 24.242656 -0.000487 -0.000695 -0.000353 df binding energy -20.8212624Ha -566.57562eV -13065.800kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.1975070Ha Electrostatic = -2.8798553Ha Exchange-correlation = 7.3389545Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3887769Ha ===================== Total DFT-D energy = -18979.0036724Ha Total Energy Binding E Time Iter Ef -18979.003672Ha -20.8212624Ha 96.7m 15 Df binding energy extrapolated to T=0K -20.8212624 Ha -566.57562 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 104 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.903792 11.218796 9.384503 2 S 7.635731 12.019437 11.300539 3 Au 8.384330 9.826609 4.648304 4 S 6.976195 10.032109 2.671217 5 Au 9.533894 12.844049 7.018030 6 Au 11.554196 14.118669 8.603799 7 Au 7.224036 13.394615 5.407043 8 Au 7.740858 8.198087 7.004958 9 Au 5.659506 9.296035 8.609462 10 Au 8.474372 5.941236 5.394668 11 Au 12.323459 11.907698 7.039144 12 Au 14.493288 10.768339 8.211661 13 Au 11.622951 14.234564 5.801583 14 Au 14.296757 10.701664 5.412521 15 Au 7.174062 11.089686 7.029351 16 S 4.784938 8.234400 10.576118 17 S 15.406348 9.984133 3.407262 18 Au 12.697730 8.978856 7.034566 19 Au 11.580458 10.305705 9.388138 20 S 12.889808 10.930966 11.341313 21 Au 10.667289 11.504272 4.649089 22 S 11.599182 12.636900 2.702338 23 Au 12.763000 6.609710 8.625233 24 S 11.298231 16.508589 5.019607 25 S 11.082795 15.324681 10.618900 26 Au 10.469986 7.047520 7.037685 27 S 14.075520 6.408667 10.626881 28 Au 12.830006 6.460270 5.819873 29 S 14.983538 5.625080 5.068946 30 S 16.648693 9.960010 8.974645 31 Au 8.374402 5.748808 8.192918 32 S 6.624893 4.250319 8.935983 33 S 7.308797 5.385614 3.369088 34 S 7.316840 14.662495 3.369617 35 Au 9.441092 8.443462 9.374341 36 S 9.352635 6.972267 11.315030 37 Au 10.992669 8.693158 4.657447 38 S 11.537109 7.368613 2.682899 39 Au 7.106279 13.546328 8.205633 40 Au 5.495103 9.342818 5.798487 41 S 3.709696 7.898301 5.005260 42 S 6.697526 15.789988 9.020679 43 Au 5.679076 6.216101 9.793930 44 Au 5.498066 6.632879 4.170982 45 Au 8.879908 15.587486 9.855918 46 Au 9.307430 15.616547 4.158650 47 Au 15.379870 8.177532 9.813640 48 Au 15.206859 7.794409 4.214383 49 Au 11.031526 5.330348 3.761062 50 S 10.529557 3.221192 4.711386 51 Au 11.066668 3.467784 6.988477 52 Au 10.490739 5.221928 10.208103 53 S 11.663028 3.399537 9.261627 54 Au 13.587190 13.222170 3.827117 55 S 15.658921 13.837173 4.801172 56 Au 15.153746 14.165051 7.076606 57 Au 13.866625 12.797350 10.276169 58 S 14.898340 14.717320 9.347148 59 Au 5.440460 11.478301 3.729780 60 S 3.830835 12.956027 4.644848 61 Au 3.751454 12.362484 6.914097 62 Au 5.568791 11.931245 10.156594 63 S 3.411799 11.855901 9.182923 64 Au 9.996815 10.007074 7.015980 65 C 2.891430 8.619979 3.528049 66 C 6.824950 3.619053 3.528402 67 C 2.963914 8.141494 10.347410 68 C 7.199199 3.267939 10.376160 69 C 2.491965 13.288268 9.872936 70 C 2.206836 12.441005 3.961195 71 C 7.960458 11.104476 1.550936 72 C 7.601241 10.576611 12.437117 73 C 5.568759 15.745477 10.468357 74 C 11.898500 16.962804 10.452784 75 C 12.376645 16.854462 3.573358 76 C 6.023672 15.961375 3.504520 77 C 12.113504 11.282991 1.576636 78 C 16.037047 15.514127 4.157834 79 C 16.608566 14.781244 10.007170 80 C 11.622616 11.638462 12.468621 81 C 17.186464 10.909070 10.451060 82 C 15.097116 4.890527 10.448762 83 C 14.788073 4.523988 3.613637 84 C 17.174129 10.447483 3.607917 85 C 10.107881 7.686147 1.574346 86 C 11.783619 2.043759 4.072201 87 C 10.876288 1.873657 9.919282 88 C 10.606103 7.687995 12.451522 89 H 2.412424 7.808769 2.966795 90 H 3.606478 9.155456 2.894329 91 H 2.121291 9.308542 3.893678 92 H 6.369390 3.416663 4.503689 93 H 7.737568 3.021649 3.406446 94 H 6.112584 3.397886 2.723205 95 H 2.563465 7.469906 11.117016 96 H 2.703516 7.772656 9.350443 97 H 2.570386 9.155888 10.487245 98 H 7.782911 2.430755 9.975113 99 H 6.319916 2.879516 10.904202 100 H 7.821439 3.863644 11.052341 101 H 2.377876 13.114759 10.950251 102 H 1.503605 13.319341 9.397076 103 H 3.021257 14.229430 9.698475 104 H 2.016317 11.381370 4.149933 105 H 2.220816 12.635361 2.881140 106 H 1.427622 13.050793 4.435757 107 H 7.326682 11.404286 0.706804 108 H 8.789011 10.484615 1.189495 109 H 8.351672 11.987113 2.066186 110 H 8.604808 10.503540 12.871855 111 H 7.344127 9.648782 11.916577 112 H 6.867853 10.784127 13.225353 113 H 5.803358 14.914287 11.142079 114 H 4.552419 15.631504 10.073101 115 H 5.647548 16.703828 10.997384 116 H 11.702109 17.416322 9.475422 117 H 12.975666 16.799400 10.581092 118 H 11.513713 17.604504 11.254942 119 H 11.976792 17.730584 3.049079 120 H 12.435312 15.995691 2.896075 121 H 13.372960 17.088803 3.966278 122 H 5.055456 15.469926 3.349701 123 H 6.207070 16.697754 2.711864 124 H 6.040974 16.446206 4.485799 125 H 12.774382 11.715191 0.815498 126 H 11.199189 10.902082 1.104418 127 H 12.627508 10.474665 2.108647 128 H 16.179867 15.427970 3.073439 129 H 16.967307 15.859170 4.627310 130 H 15.225454 16.215353 4.371705 131 H 17.122970 15.631827 9.541627 132 H 17.151007 13.856607 9.795024 133 H 16.546951 14.936425 11.091328 134 H 11.057269 10.786930 12.865367 135 H 10.950567 12.322626 11.941150 136 H 12.130867 12.159477 13.289353 137 H 17.607481 11.855440 10.091741 138 H 17.968668 10.333924 10.962169 139 H 16.350785 11.107938 11.130184 140 H 15.592365 4.851372 9.474012 141 H 14.424253 4.033049 10.566810 142 H 15.843524 4.900878 11.252323 143 H 14.550226 3.526337 4.001125 144 H 15.745635 4.486875 3.078764 145 H 13.988997 4.866994 2.948238 146 H 17.241640 11.535963 3.489755 147 H 17.742628 9.943331 2.816887 148 H 17.555476 10.152414 4.590135 149 H 10.115049 6.946999 0.764426 150 H 10.264793 8.688108 1.156460 151 H 9.158176 7.643431 2.117182 152 H 11.693836 2.019703 2.978531 153 H 11.554439 1.052623 4.485899 154 H 12.797648 2.339322 4.359029 155 H 10.991289 1.885466 11.011057 156 H 11.409383 1.012223 9.497296 157 H 9.816768 1.822139 9.652131 158 H 11.554342 7.879980 11.940455 159 H 10.754735 6.986894 13.281831 160 H 10.179716 8.624447 12.828661 ---------------------------------------------------------------------- Energy is -20.821262386 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.560 4.544 Dihedral: 7 39 9 40 -6.770 -5.496 Dihedral: 40 9 31 10 6.099 5.258 Dihedral: 10 31 23 28 -6.734 -5.341 Dihedral: 28 23 12 14 5.621 4.829 Dihedral: 14 12 6 13 -6.548 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 104 -18979.0036724 -0.0002567 0.001161 0.012765 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614882Ha -20.4324715Ha 1.44E-02 96.8m 1 Ef -18978.608160Ha -20.4257503Ha 1.12E-02 96.8m 2 Ef -18978.615757Ha -20.4333468Ha 2.44E-03 96.9m 3 Ef -18978.615096Ha -20.4326864Ha 1.20E-03 96.9m 4 Ef -18978.614990Ha -20.4325804Ha 8.16E-04 97.0m 5 Ef -18978.614955Ha -20.4325449Ha 5.61E-04 97.0m 6 Ef -18978.614954Ha -20.4325440Ha 9.09E-05 97.1m 7 Ef -18978.614975Ha -20.4325652Ha 3.71E-05 97.1m 8 Ef -18978.614979Ha -20.4325692Ha 1.86E-05 97.2m 9 Ef -18978.614981Ha -20.4325706Ha 1.05E-05 97.2m 10 Ef -18978.614982Ha -20.4325717Ha 5.85E-06 97.3m 11 Ef -18978.614983Ha -20.4325728Ha 2.43E-06 97.3m 12 Ef -18978.614983Ha -20.4325733Ha 1.06E-06 97.4m 13 Ef -18978.614984Ha -20.4325735Ha 6.34E-07 97.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17041Ha -4.637eV Energy of Lowest Unoccupied Molecular Orbital: -0.11243Ha -3.059eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.826770 21.200353 17.736407 0.000065 0.000058 0.000172 df S 14.429383 22.713179 21.359056 0.000150 0.000426 0.000315 df Au 15.844053 18.570934 8.780488 -0.000533 -0.000384 -0.000948 df S 13.185698 18.960996 5.046749 0.000396 -0.000410 0.000182 df Au 18.017097 24.275467 13.265735 0.000310 -0.000560 0.000130 df Au 21.832381 26.676362 16.262167 0.003322 0.006211 0.000216 df Au 13.652890 25.308833 10.217914 -0.005178 0.004462 -0.000447 df Au 14.630722 15.488351 13.237411 0.000247 0.000145 0.000971 df Au 10.698136 17.566305 16.267362 -0.006431 -0.000595 0.000874 df Au 16.015060 11.228383 10.195293 -0.000803 -0.006719 0.000298 df Au 23.287694 22.502102 13.302391 -0.000160 -0.000177 0.000198 df Au 27.388666 20.347509 15.520308 -0.005706 -0.002053 0.001118 df Au 21.965402 26.902142 10.964287 -0.003624 -0.005563 -0.000613 df Au 27.016535 20.219416 10.230168 0.006195 0.001943 -0.000677 df Au 13.563536 20.952683 13.281765 0.000050 0.000153 0.000250 df S 9.042729 15.563176 19.984839 -0.000599 0.000221 -0.000329 df S 29.113200 18.866600 6.440746 0.000265 0.000185 0.000153 df Au 23.995300 16.968675 13.295014 -0.000422 0.000403 0.000249 df Au 21.885846 19.474431 17.741283 0.000019 -0.000236 0.000415 df S 24.356647 20.657812 21.434681 0.000352 -0.000569 -0.000208 df Au 20.155893 21.741425 8.786647 -0.000124 0.000278 -0.000077 df S 21.916944 23.877245 5.103950 0.000328 -0.000343 -0.000995 df Au 24.116379 12.496509 16.295747 0.003013 -0.005468 -0.000212 df S 21.353325 31.192279 9.484500 0.000286 -0.000621 0.000399 df S 20.942084 28.958356 20.071082 0.000476 0.000259 -0.000083 df Au 19.786093 13.315662 13.298913 -0.000463 0.000215 0.000340 df S 26.597055 12.111970 20.080567 0.000618 -0.000196 0.000058 df Au 24.246130 12.210705 10.996063 -0.003289 0.005658 -0.000572 df S 28.309413 10.628576 9.575797 -0.000462 0.000156 0.000061 df S 31.458665 18.822634 16.964686 -0.000614 -0.000184 -0.000032 df Au 15.827746 10.860862 15.480488 0.001265 0.006619 0.000498 df S 12.524078 8.033547 16.889883 0.000725 -0.000017 -0.000225 df S 13.810092 10.177913 6.364058 -0.000700 0.000001 -0.000358 df S 13.827692 27.705885 6.366503 -0.000840 0.000041 -0.000271 df Au 17.841694 15.959261 17.712057 -0.000328 0.000035 -0.000643 df S 17.675902 13.180348 21.382928 -0.000470 -0.000034 0.000463 df Au 20.776052 16.426051 8.800439 0.000377 -0.000712 -0.000738 df S 21.800608 13.924436 5.067382 0.000252 0.000174 -0.000214 df Au 13.427407 25.597020 15.506767 0.004798 -0.004011 0.000991 df Au 10.387954 17.654726 10.953884 0.006760 0.000178 -0.000815 df S 7.013285 14.928361 9.455639 -0.000072 -0.000107 0.000067 df S 12.656241 29.832597 17.048864 -0.000041 -0.000688 -0.000307 df Au 10.735869 11.749618 18.508687 -0.000027 -0.000118 0.000016 df Au 10.391275 12.535390 7.881372 0.000082 -0.000017 0.000153 df Au 16.779685 29.452970 18.627061 -0.000385 0.000267 -0.000157 df Au 17.589460 29.509002 7.858883 0.000313 0.000375 0.000034 df Au 29.060773 15.456245 18.548918 0.000168 0.000437 -0.000221 df Au 28.733380 14.728680 7.965260 -0.000103 -0.000229 0.000187 df Au 20.846305 10.072058 7.104984 -0.000347 -0.000007 -0.000635 df S 19.900296 6.087458 8.904040 0.000487 -0.000658 -0.000216 df Au 20.912133 6.555558 13.207807 -0.000203 0.000065 -0.000029 df Au 19.823429 9.869449 19.295069 0.000428 -0.000398 0.000261 df S 22.036046 6.424745 17.503278 0.000219 0.000150 -0.000034 df Au 25.675075 24.989767 7.226838 -0.000507 -0.000366 -0.000547 df S 29.589122 26.153968 9.070828 0.001149 0.001043 -0.000360 df Au 28.636431 26.765920 13.370325 -0.000275 -0.000169 0.000233 df Au 26.202575 24.185650 19.419908 -0.000053 0.000151 0.000178 df S 28.154660 27.809791 17.662915 0.001096 -0.000114 0.000130 df Au 10.280091 21.691790 7.045461 -0.000168 0.000262 -0.000530 df S 7.237742 24.480210 8.778939 -0.000554 0.000025 0.000529 df Au 7.088460 23.359969 13.067222 0.000242 0.000074 -0.000173 df Au 10.524124 22.549129 19.196178 -0.000143 0.000217 0.000046 df S 6.449641 22.407716 17.354599 -0.000262 -0.000204 -0.000269 df Au 18.892373 18.910765 13.258775 -0.000090 0.000731 0.000704 df C 5.465743 16.289592 6.662755 -0.000143 0.000390 -0.000233 df C 12.897353 6.840390 6.668314 -0.000118 0.000015 0.000000 df C 5.603610 15.384688 19.551345 -0.000047 -0.000078 0.000106 df C 13.605860 6.177689 19.612604 0.000159 -0.000008 0.000013 df C 4.710964 25.115391 18.656111 0.000201 -0.000131 -0.000107 df C 4.168690 23.506780 7.486133 0.000351 0.000098 0.000085 df C 15.045695 20.990802 2.935760 0.000151 0.000289 -0.000252 df C 14.362329 19.981508 23.500334 0.000131 -0.000706 0.000586 df C 10.525952 29.752117 19.786393 -0.000332 -0.000216 0.000113 df C 22.483212 32.052376 19.751967 0.000066 0.000158 -0.000125 df C 23.386695 31.847019 6.748740 0.000389 -0.000131 -0.000023 df C 11.385417 30.160342 6.622503 0.000136 0.000139 -0.000046 df C 22.892630 21.317388 2.982478 -0.000029 0.000701 0.000284 df C 30.303696 29.321510 7.858991 -0.000236 -0.000567 0.000252 df C 31.387152 27.929784 18.910856 -0.000740 0.000219 -0.000433 df C 21.959265 21.998602 23.559226 -0.000402 0.000127 0.000271 df C 32.476952 20.615174 19.753039 -0.000229 0.000031 -0.000212 df C 28.528133 9.243366 19.743033 0.000459 -0.000593 -0.000061 df C 27.942646 8.548743 6.823394 -0.000159 0.000012 0.000107 df C 32.451075 19.742163 6.818946 -0.000231 -0.000079 -0.000127 df C 19.095888 14.522766 2.979031 -0.000388 0.000195 -0.000053 df C 22.271379 3.863333 7.695959 -0.000349 0.000281 0.000322 df C 20.549602 3.540986 18.742772 0.000283 0.000042 -0.000035 df C 20.048987 14.529546 23.528189 0.000685 0.000493 0.000634 df H 4.563265 14.753546 5.602265 -0.000253 0.000052 0.000368 df H 6.816638 17.304138 5.465126 0.000319 -0.000116 -0.000125 df H 4.007877 17.589600 7.354401 -0.000131 -0.000021 0.000466 df H 12.039039 6.458956 8.513120 -0.000316 -0.000103 0.000190 df H 14.622164 5.711104 6.437720 0.000381 -0.000074 -0.000303 df H 11.548521 6.420332 5.148855 -0.000315 0.000208 -0.000236 df H 4.844973 14.112791 21.003474 -0.000189 -0.000003 0.000182 df H 5.112953 14.689373 17.665868 -0.000128 -0.000253 0.000205 df H 4.857210 17.300771 19.817738 0.000066 0.000108 0.000515 df H 14.703596 4.590628 18.856687 -0.000007 0.000025 -0.000434 df H 11.940733 5.450946 20.610866 0.000115 -0.000262 -0.000343 df H 14.785275 7.300273 20.890758 0.000013 -0.000155 0.000071 df H 4.495411 24.789279 20.691766 -0.000321 -0.000298 -0.000136 df H 2.843449 25.172058 17.757423 -0.000165 0.000293 0.000426 df H 5.711348 26.892402 18.323429 0.000277 0.000074 0.000218 df H 3.810669 21.505453 7.847754 0.000411 -0.000053 -0.000049 df H 4.196585 23.871949 5.444971 -0.000244 0.000513 -0.000003 df H 2.696293 24.661014 8.380236 -0.000456 -0.000275 -0.000494 df H 13.846761 21.563743 1.343595 0.000207 -0.000315 -0.000400 df H 16.611338 19.822950 2.246008 -0.000569 -0.000535 0.000323 df H 15.787363 22.654989 3.914337 0.000209 -0.000322 -0.000326 df H 16.259741 19.838086 24.321779 0.000177 0.000738 -0.000431 df H 13.875471 18.230488 22.511019 -0.000020 -0.000035 0.000302 df H 12.975250 20.371002 24.990594 0.000003 0.000411 -0.000342 df H 10.966347 28.179062 21.058653 0.000323 -0.000060 0.000069 df H 8.602619 29.544951 19.043041 -0.000379 0.000057 -0.000512 df H 10.684041 31.562385 20.787125 -0.000393 0.000092 -0.000252 df H 22.109897 32.905053 17.902866 -0.000091 0.000342 -0.000129 df H 24.519684 31.744317 19.993083 0.000131 0.000009 0.000520 df H 21.757993 33.270397 21.265645 -0.000184 -0.000200 0.000181 df H 22.623531 33.498865 5.756295 0.000328 -0.000007 0.000412 df H 23.501024 30.222952 5.469746 -0.000026 0.000126 -0.000184 df H 25.269233 32.298763 7.487655 0.000251 0.000103 0.000325 df H 9.554157 29.234219 6.328711 -0.000070 0.000097 -0.000167 df H 11.732645 31.554365 5.126072 0.000098 0.000106 -0.000316 df H 11.417227 31.074716 8.478297 -0.000274 0.000124 0.000100 df H 24.138011 22.129870 1.538204 -0.000131 0.000457 0.000309 df H 21.166733 20.591267 2.092858 -0.000150 0.000237 0.000148 df H 23.867485 19.794089 3.988939 0.000225 -0.000233 -0.000345 df H 30.572078 29.160548 5.810186 0.000132 -0.000280 0.000360 df H 32.062287 29.969564 8.745781 -0.000096 0.000142 -0.000297 df H 28.771622 30.645711 8.266506 -0.000157 -0.000255 -0.000487 df H 32.359450 29.537654 18.032602 0.000556 0.000007 0.000552 df H 32.407842 26.181683 18.507074 -0.000571 0.000202 0.000320 df H 31.271367 28.220760 20.959626 0.000363 0.000157 -0.000360 df H 20.889320 20.392682 24.314165 0.000600 -0.000404 -0.000184 df H 20.689572 23.290662 22.560472 0.000118 -0.000374 0.000101 df H 22.919979 22.987981 25.106967 -0.000331 -0.000241 0.000113 df H 33.280289 22.400267 19.072920 -0.000185 0.000392 -0.000390 df H 33.948698 19.522094 20.723226 0.000214 0.000147 -0.000192 df H 30.896310 20.996896 21.033585 -0.000161 -0.000172 -0.000060 df H 29.467376 9.172781 17.901086 0.000466 0.000009 0.000317 df H 27.254461 7.622148 19.962372 -0.000045 0.000192 0.000402 df H 29.937690 9.261451 21.263849 -0.000030 0.000296 -0.000008 df H 27.497494 6.661033 7.554939 -0.000141 -0.000114 0.000529 df H 29.754765 8.485202 5.815572 0.000301 -0.000233 0.000284 df H 26.431429 9.194147 5.564196 -0.000109 0.000153 -0.000221 df H 32.579249 21.799588 6.595896 0.000174 -0.000031 -0.000264 df H 33.529364 18.788895 5.326055 0.000094 -0.000192 0.000156 df H 33.172591 19.187446 8.676001 0.000138 -0.000016 -0.000419 df H 19.107063 13.122073 1.452139 -0.000112 0.000686 0.000061 df H 19.389913 16.413576 2.182805 0.000934 -0.000108 -0.000014 df H 17.302228 14.444065 4.006719 0.000278 -0.000178 0.000107 df H 22.104173 3.820305 5.629623 -0.000124 0.000187 0.000003 df H 21.838474 1.989882 8.475463 -0.000001 -0.000293 -0.000204 df H 24.184742 4.424841 8.240658 0.000121 -0.000101 0.000053 df H 20.761051 3.564354 20.805786 -0.000014 0.000103 0.000188 df H 21.558320 1.913453 17.947031 -0.000157 -0.000206 0.000110 df H 18.549410 3.443943 18.234726 0.000190 -0.000194 0.000128 df H 21.841496 14.889330 22.559909 -0.000070 -0.000095 -0.000186 df H 20.328096 13.202119 25.096499 -0.000454 -0.000045 -0.000038 df H 19.244953 16.301075 24.241403 -0.000729 -0.000366 -0.000280 df binding energy -20.8215156Ha -566.58251eV -13065.959kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2095972Ha Electrostatic = -2.8683185Ha Exchange-correlation = 7.3394199Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3889421Ha ===================== Total DFT-D energy = -18979.0039257Ha Total Energy Binding E Time Iter Ef -18979.003926Ha -20.8215156Ha 97.6m 15 Df binding energy extrapolated to T=0K -20.8215156 Ha -566.58251 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 105 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.904343 11.218744 9.385702 2 S 7.635701 12.019297 11.302725 3 Au 8.384312 9.827315 4.646434 4 S 6.977571 10.033727 2.670625 5 Au 9.534237 12.846024 7.019925 6 Au 11.553198 14.116523 8.605568 7 Au 7.224798 13.392857 5.407087 8 Au 7.742245 8.196082 7.004936 9 Au 5.661210 9.295688 8.608317 10 Au 8.474805 5.941804 5.395117 11 Au 12.323317 11.907600 7.039322 12 Au 14.493458 10.767438 8.212993 13 Au 11.623590 14.236000 5.802051 14 Au 14.296535 10.699654 5.413572 15 Au 7.177514 11.087682 7.028407 16 S 4.785206 8.235678 10.575521 17 S 15.406042 9.983775 3.408296 18 Au 12.697766 8.979436 7.035418 19 Au 11.581491 10.305425 9.388283 20 S 12.888982 10.931643 11.342745 21 Au 10.666039 11.505067 4.649693 22 S 11.597947 12.635294 2.700894 23 Au 12.761838 6.612868 8.623338 24 S 11.299693 16.506243 5.018981 25 S 11.082074 15.324102 10.621159 26 Au 10.470350 7.046345 7.037482 27 S 14.074556 6.409378 10.626178 28 Au 12.830500 6.461627 5.818866 29 S 14.980696 5.624400 5.067294 30 S 16.647209 9.960509 8.977325 31 Au 8.375683 5.747321 8.191921 32 S 6.627457 4.251170 8.937741 33 S 7.307986 5.385920 3.367714 34 S 7.317300 14.661323 3.369008 35 Au 9.441418 8.445277 9.372817 36 S 9.353684 6.974740 11.315358 37 Au 10.994213 8.692292 4.656992 38 S 11.536385 7.368494 2.681543 39 Au 7.105478 13.545360 8.205828 40 Au 5.497068 9.342479 5.796546 41 S 3.711271 7.899748 5.003709 42 S 6.697394 15.786730 9.021870 43 Au 5.681177 6.217630 9.794375 44 Au 5.498826 6.633443 4.170642 45 Au 8.879427 15.585841 9.857016 46 Au 9.307941 15.615491 4.158742 47 Au 15.378299 8.179093 9.815664 48 Au 15.205050 7.794082 4.215034 49 Au 11.031390 5.329904 3.759795 50 S 10.530783 3.221344 4.711815 51 Au 11.066224 3.469052 6.989270 52 Au 10.490107 5.222687 10.210511 53 S 11.660973 3.399829 9.262336 54 Au 13.586665 13.224015 3.824278 55 S 15.657889 13.840084 4.800075 56 Au 15.153747 14.163915 7.075271 57 Au 13.865806 12.798495 10.276573 58 S 14.898804 14.716307 9.346812 59 Au 5.439990 11.478801 3.728298 60 S 3.830048 12.954369 4.645615 61 Au 3.751051 12.361563 6.914876 62 Au 5.569126 11.932485 10.158180 63 S 3.413003 11.857653 9.183658 64 Au 9.997413 10.007146 7.016242 65 C 2.892347 8.620081 3.525778 66 C 6.824985 3.619779 3.528720 67 C 2.965303 8.141226 10.346126 68 C 7.199911 3.269092 10.378543 69 C 2.492935 13.290493 9.872389 70 C 2.205976 12.439252 3.961491 71 C 7.961839 11.107854 1.553537 72 C 7.600217 10.573759 12.435841 73 C 5.570094 15.744142 10.470508 74 C 11.897603 16.961387 10.452291 75 C 12.375706 16.852716 3.571279 76 C 6.024903 15.960166 3.504478 77 C 12.114258 11.280676 1.578259 78 C 16.036026 15.516275 4.158799 79 C 16.609366 14.779805 10.007194 80 C 11.620342 11.641159 12.467005 81 C 17.186063 10.909080 10.452858 82 C 15.096438 4.891379 10.447563 83 C 14.786611 4.523800 3.610785 84 C 17.172369 10.447103 3.608431 85 C 10.105109 7.685117 1.576435 86 C 11.785506 2.044388 4.072526 87 C 10.874381 1.873809 9.918248 88 C 10.609467 7.688705 12.450581 89 H 2.414776 7.807240 2.964591 90 H 3.607210 9.156956 2.892020 91 H 2.120877 9.308015 3.891782 92 H 6.370785 3.417932 4.504949 93 H 7.737716 3.022186 3.406695 94 H 6.111214 3.397493 2.724657 95 H 2.563849 7.468167 11.114560 96 H 2.705658 7.773281 9.348375 97 H 2.570325 9.155174 10.487095 98 H 7.780808 2.429256 9.978529 99 H 6.318764 2.884517 10.906801 100 H 7.824030 3.863138 11.054913 101 H 2.378869 13.117922 10.949611 102 H 1.504688 13.320480 9.396824 103 H 3.022315 14.230847 9.696341 104 H 2.016519 11.380195 4.152853 105 H 2.220737 12.632491 2.881355 106 H 1.426817 13.050047 4.434630 107 H 7.327390 11.411041 0.711000 108 H 8.790341 10.489853 1.188536 109 H 8.354313 11.988504 2.071378 110 H 8.604284 10.497863 12.870531 111 H 7.342583 9.647159 11.912318 112 H 6.866207 10.779870 13.224453 113 H 5.803141 14.911717 11.143759 114 H 4.552310 15.634515 10.077143 115 H 5.653751 16.702095 11.000073 116 H 11.700054 17.412604 9.473788 117 H 12.975258 16.798369 10.579884 118 H 11.513834 17.605936 11.253295 119 H 11.971857 17.726836 3.046100 120 H 12.436206 15.993297 2.894465 121 H 13.371902 17.091769 3.962296 122 H 5.055842 15.470082 3.349010 123 H 6.208648 16.697851 2.712600 124 H 6.041737 16.444031 4.486521 125 H 12.773285 11.710623 0.813983 126 H 11.200953 10.896429 1.107493 127 H 12.630129 10.474581 2.110855 128 H 16.178047 15.431098 3.074618 129 H 16.966631 15.859210 4.628068 130 H 15.225287 16.217012 4.374446 131 H 17.123883 15.630653 9.542442 132 H 17.149491 13.854750 9.793522 133 H 16.548095 14.933783 11.091356 134 H 11.054152 10.791343 12.866502 135 H 10.948450 12.324888 11.938488 136 H 12.128730 12.164716 13.286035 137 H 17.611170 11.853711 10.092955 138 H 17.964877 10.330647 10.966259 139 H 16.349623 11.111079 11.130494 140 H 15.593464 4.854027 9.472847 141 H 14.422440 4.033467 10.563632 142 H 15.842343 4.900949 11.252344 143 H 14.551047 3.524867 3.997901 144 H 15.745544 4.490175 3.077468 145 H 13.986910 4.865333 2.944445 146 H 17.240196 11.535845 3.490398 147 H 17.742975 9.942655 2.818427 148 H 17.554179 10.153559 4.591142 149 H 10.111022 6.943902 0.768439 150 H 10.260700 8.685690 1.155091 151 H 9.155945 7.643470 2.120264 152 H 11.697025 2.021619 2.979068 153 H 11.556423 1.053000 4.485022 154 H 12.798014 2.341525 4.360769 155 H 10.986275 1.886175 11.009948 156 H 11.408171 1.012556 9.497160 157 H 9.815925 1.822456 9.649402 158 H 11.558022 7.879094 11.938190 159 H 10.757165 6.986260 13.280496 160 H 10.183991 8.626157 12.827998 ---------------------------------------------------------------------- Energy is -20.821515641 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.647 4.544 Dihedral: 7 39 9 40 -6.798 -5.496 Dihedral: 40 9 31 10 6.108 5.258 Dihedral: 10 31 23 28 -6.822 -5.341 Dihedral: 28 23 12 14 5.665 4.829 Dihedral: 14 12 6 13 -6.640 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 105 -18979.0039257 -0.0002533 0.001516 0.014765 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614823Ha -20.4324131Ha 1.44E-02 97.7m 1 Ef -18978.608156Ha -20.4257461Ha 1.12E-02 97.8m 2 Ef -18978.615752Ha -20.4333421Ha 2.44E-03 97.8m 3 Ef -18978.615093Ha -20.4326826Ha 1.21E-03 97.9m 4 Ef -18978.614986Ha -20.4325758Ha 8.22E-04 97.9m 5 Ef -18978.614949Ha -20.4325394Ha 5.61E-04 98.0m 6 Ef -18978.614949Ha -20.4325385Ha 9.10E-05 98.0m 7 Ef -18978.614970Ha -20.4325596Ha 3.72E-05 98.1m 8 Ef -18978.614974Ha -20.4325636Ha 1.86E-05 98.1m 9 Ef -18978.614975Ha -20.4325651Ha 1.06E-05 98.1m 10 Ef -18978.614976Ha -20.4325661Ha 6.01E-06 98.2m 11 Ef -18978.614977Ha -20.4325672Ha 2.45E-06 98.2m 12 Ef -18978.614978Ha -20.4325677Ha 1.07E-06 98.3m 13 Ef -18978.614978Ha -20.4325679Ha 6.39E-07 98.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17040Ha -4.637eV Energy of Lowest Unoccupied Molecular Orbital: -0.11239Ha -3.058eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.828148 21.199940 17.738416 0.000116 -0.000118 0.000180 df S 14.429068 22.712563 21.362680 -0.000037 0.000408 0.000424 df Au 15.844290 18.572612 8.778141 -0.000658 -0.000189 -0.001102 df S 13.187735 18.964619 5.045671 0.000440 -0.000122 0.000116 df Au 18.017329 24.280769 13.269397 0.000240 -0.000265 0.000226 df Au 21.830508 26.673101 16.266012 0.003261 0.006142 0.000180 df Au 13.654667 25.306457 10.218001 -0.005165 0.004454 -0.000391 df Au 14.633063 15.483578 13.235849 0.000323 -0.000099 0.001010 df Au 10.700756 17.566084 16.264339 -0.006421 -0.000602 0.000797 df Au 16.015245 11.228707 10.194991 -0.000777 -0.006617 0.000558 df Au 23.287503 22.502204 13.302412 -0.000189 -0.000202 0.000196 df Au 27.388095 20.344955 15.521741 -0.005638 -0.002238 0.001050 df Au 21.966674 26.903295 10.965691 -0.003733 -0.005285 -0.000703 df Au 27.016453 20.215755 10.232173 0.006219 0.001769 -0.000647 df Au 13.570828 20.948347 13.279673 0.000133 -0.000024 0.000141 df S 9.044256 15.565324 19.983783 -0.000753 0.000133 -0.000327 df S 29.112223 18.865190 6.442699 0.000545 0.000157 0.000294 df Au 23.996236 16.969057 13.296464 -0.000321 0.000346 0.000348 df Au 21.888392 19.473970 17.740628 -0.000019 -0.000299 0.000316 df S 24.354739 20.659833 21.437496 0.000397 -0.000541 0.000046 df Au 20.152872 21.742006 8.788453 -0.000282 0.000280 -0.000061 df S 21.913773 23.874212 5.102748 0.000004 -0.000424 -0.000939 df Au 24.114753 12.501628 16.292803 0.002885 -0.005248 -0.000519 df S 21.355798 31.188045 9.482441 0.000372 -0.000855 0.000353 df S 20.939698 28.956876 20.075748 0.000363 0.000406 -0.000130 df Au 19.787397 13.312678 13.298225 -0.000340 0.000086 0.000368 df S 26.594396 12.114001 20.079175 0.000739 -0.000062 -0.000014 df Au 24.246829 12.214766 10.994428 -0.003206 0.005782 -0.000429 df S 28.304226 10.627138 9.572197 -0.000524 0.000393 0.000129 df S 31.456089 18.823796 16.970517 -0.000735 -0.000098 0.000242 df Au 15.829958 10.858795 15.478350 0.001193 0.006696 0.000347 df S 12.528207 8.035411 16.893959 0.000755 0.000027 -0.000157 df S 13.808972 10.178848 6.361771 -0.000924 -0.000052 -0.000433 df S 13.830030 27.703474 6.365703 -0.000702 0.000134 -0.000260 df Au 17.842686 15.963301 17.709552 -0.000353 0.000284 -0.000757 df S 17.678461 13.185510 21.382515 -0.000337 -0.000086 0.000499 df Au 20.778942 16.424927 8.800722 0.000472 -0.000805 -0.000726 df S 21.798865 13.923910 5.065254 0.000189 0.000084 -0.000434 df Au 13.426362 25.593969 15.506278 0.004874 -0.003831 0.000992 df Au 10.392450 17.654102 10.950776 0.006716 0.000097 -0.000837 df S 7.016866 14.931661 9.452283 0.000163 -0.000089 0.000027 df S 12.656249 29.826782 17.051946 0.000025 -0.000775 -0.000148 df Au 10.740272 11.752942 18.509521 -0.000028 -0.000061 -0.000009 df Au 10.392806 12.536747 7.880707 0.000073 -0.000008 0.000230 df Au 16.779159 29.449148 18.629599 -0.000358 0.000260 -0.000171 df Au 17.590224 29.506211 7.859021 0.000239 0.000356 0.000023 df Au 29.057057 15.459201 18.553564 0.000124 0.000451 -0.000188 df Au 28.729679 14.728307 7.966549 -0.000177 -0.000191 0.000273 df Au 20.846598 10.071406 7.103552 -0.000376 -0.000095 -0.000676 df S 19.902365 6.088929 8.905345 0.000458 -0.000397 -0.000058 df Au 20.911435 6.558326 13.209619 -0.000198 0.000073 0.000071 df Au 19.821271 9.871756 19.299341 0.000351 -0.000191 0.000479 df S 22.031249 6.425545 17.504879 0.000031 -0.000081 -0.000094 df Au 25.674176 24.994002 7.222203 -0.000207 -0.000230 -0.000574 df S 29.585130 26.158677 9.068959 0.000964 0.001339 -0.000124 df Au 28.636642 26.763685 13.367246 -0.000131 -0.000319 -0.000181 df Au 26.200760 24.187621 19.420309 -0.000009 0.000421 0.000119 df S 28.154119 27.807516 17.662063 0.000648 -0.000308 0.000181 df Au 10.279523 21.692281 7.043290 -0.000176 0.000293 -0.000606 df S 7.237054 24.476418 8.779800 -0.000344 -0.000072 0.000529 df Au 7.087427 23.357874 13.069081 0.000143 -0.000013 0.000019 df Au 10.525301 22.551382 19.199048 -0.000155 0.000210 0.000069 df S 6.452872 22.411731 17.356593 -0.000063 -0.000029 -0.000363 df Au 18.893754 18.909652 13.258401 -0.000042 0.000546 0.000777 df C 5.468008 16.289397 6.658201 -0.000013 0.000142 -0.000023 df C 12.897487 6.842288 6.669109 0.000026 0.000226 -0.000031 df C 5.606860 15.384002 19.548457 0.000411 0.000043 0.000132 df C 13.607416 6.180315 19.617576 0.000220 0.000082 -0.000295 df C 4.713100 25.120267 18.655182 0.000085 0.000171 0.000021 df C 4.166720 23.502677 7.486622 -0.000042 -0.000092 -0.000108 df C 15.048306 20.997501 2.942310 -0.000116 -0.000262 0.000142 df C 14.359792 19.976530 23.496288 0.000020 -0.000081 0.000173 df C 10.529168 29.749330 19.790796 -0.000234 -0.000288 -0.000254 df C 22.481018 32.049185 19.751064 -0.000061 -0.000221 -0.000085 df C 23.384278 31.843302 6.744334 0.000282 -0.000254 0.000336 df C 11.388127 30.157522 6.622586 0.000287 -0.000174 -0.000058 df C 22.894616 21.312329 2.986002 -0.000010 0.000448 0.000609 df C 30.301437 29.326551 7.860640 -0.000203 -0.000212 0.000131 df C 31.389536 27.926101 18.911391 -0.000067 0.000159 -0.000141 df C 21.955023 22.004139 23.554767 -0.000123 -0.000280 -0.000052 df C 32.476081 20.615177 19.757127 -0.000223 0.000019 -0.000511 df C 28.526414 9.246237 19.740568 0.000221 -0.000106 0.000104 df C 27.939681 8.548560 6.817291 -0.000147 0.000034 0.000098 df C 32.447549 19.741155 6.820268 -0.000897 -0.000203 -0.000239 df C 19.090381 14.520310 2.984192 0.000045 0.000365 0.000277 df C 22.275817 3.864696 7.696369 0.000143 -0.000096 0.000083 df C 20.545060 3.541541 18.740598 0.000171 0.000008 0.000018 df C 20.055230 14.530240 23.524743 0.000314 0.000131 0.000308 df H 4.568442 14.750386 5.597275 -0.000378 -0.000285 0.000165 df H 6.817812 17.307335 5.460217 0.000544 0.000125 -0.000337 df H 4.007458 17.588753 7.349512 -0.000404 0.000323 0.000633 df H 12.042452 6.461821 8.515713 -0.000262 -0.000120 0.000204 df H 14.621825 5.712352 6.438460 0.000351 -0.000091 -0.000219 df H 11.545877 6.419889 5.152271 -0.000425 0.000180 -0.000311 df H 4.846492 14.108795 20.998029 -0.000347 -0.000166 0.000353 df H 5.117722 14.691076 17.661151 -0.000166 -0.000302 0.000056 df H 4.856844 17.298858 19.816941 -0.000030 0.000203 0.000523 df H 14.699413 4.587484 18.864345 0.000094 -0.000107 -0.000446 df H 11.938633 5.461893 20.616970 -0.000096 -0.000235 -0.000306 df H 14.791082 7.299726 20.895754 0.000141 -0.000109 0.000287 df H 4.498193 24.796168 20.690734 -0.000300 -0.000314 -0.000290 df H 2.846245 25.174462 17.756135 -0.000020 0.000252 0.000466 df H 5.713969 26.895292 18.318978 0.000202 -0.000241 0.000195 df H 3.811041 21.502528 7.853658 0.000567 0.000112 0.000036 df H 4.196934 23.865165 5.445314 -0.000178 0.000569 0.000070 df H 2.695209 24.659219 8.378844 -0.000412 -0.000274 -0.000511 df H 13.847595 21.578508 1.353805 0.000049 -0.000282 -0.000476 df H 16.614753 19.834575 2.244028 -0.000327 -0.000472 0.000165 df H 15.792492 22.658128 3.926580 0.000340 -0.000153 -0.000184 df H 16.258005 19.825054 24.318899 0.000682 0.000570 -0.000188 df H 13.871732 18.227614 22.500989 -0.000072 -0.000436 0.000058 df H 12.971771 20.361572 24.988604 -0.000294 0.000465 -0.000038 df H 10.965306 28.173439 21.062010 0.000342 -0.000195 0.000228 df H 8.602750 29.551058 19.052156 -0.000516 0.000057 -0.000475 df H 10.697382 31.558291 20.793246 -0.000315 0.000239 -0.000218 df H 22.105787 32.896723 17.899484 -0.000157 0.000319 -0.000268 df H 24.518569 31.742479 19.990127 0.000334 0.000027 0.000516 df H 21.757987 33.273581 21.261886 -0.000242 0.000062 0.000375 df H 22.612982 33.490787 5.749372 0.000196 0.000150 0.000312 df H 23.503033 30.217516 5.466690 -0.000019 -0.000025 -0.000371 df H 25.266751 32.304675 7.478959 0.000428 0.000164 0.000353 df H 9.555063 29.234604 6.327265 -0.000231 0.000159 -0.000162 df H 11.736370 31.554361 5.128172 0.000111 0.000262 -0.000458 df H 11.419234 31.069804 8.479865 -0.000285 0.000161 0.000230 df H 24.136002 22.119849 1.534737 -0.000104 0.000273 0.000008 df H 21.171009 20.579166 2.099430 0.000126 0.000362 0.000169 df H 23.873513 19.795113 3.995122 0.000054 0.000101 -0.000546 df H 30.567831 29.167183 5.812073 0.000106 -0.000334 0.000548 df H 32.060549 29.969961 8.747855 -0.000327 -0.000029 -0.000354 df H 28.770695 30.649221 8.272638 0.000069 -0.000585 -0.000476 df H 32.360735 29.534678 18.033237 0.000514 0.000061 0.000520 df H 32.405165 26.176844 18.503666 -0.000812 0.000296 0.000293 df H 31.273115 28.214838 20.960188 0.000333 0.000159 -0.000405 df H 20.882157 20.402390 24.316344 0.000378 -0.000487 -0.000049 df H 20.685006 23.295701 22.553879 -0.000096 -0.000123 0.000078 df H 22.916263 22.999589 25.098889 -0.000176 -0.000112 0.000112 df H 33.288157 22.396240 19.076011 -0.000181 0.000481 -0.000491 df H 33.940239 19.515052 20.732030 0.000264 -0.000047 -0.000104 df H 30.893966 21.003811 21.034484 -0.000281 -0.000220 0.000002 df H 29.469462 9.178654 17.898356 0.000776 0.000021 -0.000240 df H 27.251164 7.623069 19.954990 -0.000474 -0.000305 0.000462 df H 29.935366 9.261477 21.264066 0.000356 0.000283 0.000356 df H 27.498982 6.658289 7.547289 -0.000242 -0.000389 0.000625 df H 29.754111 8.492241 5.812477 0.000489 -0.000110 0.000337 df H 26.427210 9.190830 5.556475 -0.000344 0.000151 -0.000464 df H 32.576155 21.799135 6.597385 0.000217 0.000134 -0.000174 df H 33.529550 18.787166 5.329095 0.000327 -0.000350 -0.000046 df H 33.169630 19.189811 8.678750 0.000217 0.000020 -0.000266 df H 19.098615 13.114396 1.461341 -0.000045 0.000520 0.000040 df H 19.380164 16.408664 2.180420 0.000786 -0.000110 -0.000065 df H 17.297032 14.444708 4.013823 0.000053 -0.000132 0.000100 df H 22.111485 3.824467 5.630490 -0.000082 0.000186 0.000224 df H 21.842650 1.991114 8.473889 -0.000004 -0.000148 -0.000277 df H 24.185545 4.430080 8.244835 -0.000318 -0.000058 -0.000031 df H 20.750146 3.566158 20.803509 -0.000101 0.000174 -0.000050 df H 21.555865 1.914542 17.946650 -0.000174 -0.000187 0.000061 df H 18.547071 3.445198 18.228380 0.000576 -0.000099 0.000251 df H 21.849195 14.886978 22.554679 0.000401 -0.000029 -0.000432 df H 20.333775 13.200866 25.093156 -0.000391 -0.000371 0.000245 df H 19.255210 16.304969 24.239590 -0.000962 0.000143 -0.000114 df binding energy -20.8217152Ha -566.58794eV -13066.085kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2401731Ha Electrostatic = -2.8383587Ha Exchange-correlation = 7.3400416Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3891473Ha ===================== Total DFT-D energy = -18979.0041253Ha Total Energy Binding E Time Iter Ef -18979.004125Ha -20.8217152Ha 98.6m 15 Df binding energy extrapolated to T=0K -20.8217152 Ha -566.58794 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 106 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.905072 11.218525 9.386765 2 S 7.635534 12.018971 11.304643 3 Au 8.384437 9.828203 4.645192 4 S 6.978649 10.035644 2.670054 5 Au 9.534360 12.848830 7.021862 6 Au 11.552207 14.114797 8.607603 7 Au 7.225739 13.391600 5.407133 8 Au 7.743484 8.193557 7.004110 9 Au 5.662596 9.295571 8.606718 10 Au 8.474902 5.941976 5.394957 11 Au 12.323216 11.907654 7.039333 12 Au 14.493156 10.766087 8.213751 13 Au 11.624263 14.236611 5.802794 14 Au 14.296491 10.697717 5.414633 15 Au 7.181373 11.085388 7.027300 16 S 4.786014 8.236815 10.574962 17 S 15.405525 9.983029 3.409329 18 Au 12.698261 8.979638 7.036186 19 Au 11.582838 10.305181 9.387936 20 S 12.887973 10.932713 11.344234 21 Au 10.664441 11.505374 4.650649 22 S 11.596269 12.633689 2.700258 23 Au 12.760977 6.615577 8.621780 24 S 11.301002 16.504002 5.017892 25 S 11.080811 15.323319 10.623628 26 Au 10.471039 7.044766 7.037118 27 S 14.073148 6.410453 10.625442 28 Au 12.830869 6.463776 5.818000 29 S 14.977951 5.623639 5.065389 30 S 16.645845 9.961124 8.980411 31 Au 8.376853 5.746227 8.190790 32 S 6.629642 4.252156 8.939898 33 S 7.307393 5.386414 3.366504 34 S 7.318537 14.660047 3.368585 35 Au 9.441943 8.447415 9.371491 36 S 9.355039 6.977471 11.315140 37 Au 10.995743 8.691697 4.657142 38 S 11.535463 7.368216 2.680417 39 Au 7.104925 13.543745 8.205569 40 Au 5.499448 9.342149 5.794901 41 S 3.713166 7.901495 5.001933 42 S 6.697399 15.783653 9.023501 43 Au 5.683507 6.219389 9.794817 44 Au 5.499636 6.634161 4.170290 45 Au 8.879148 15.583818 9.858359 46 Au 9.308346 15.614014 4.158815 47 Au 15.376333 8.180657 9.818123 48 Au 15.203091 7.793884 4.215716 49 Au 11.031545 5.329559 3.759038 50 S 10.531878 3.222123 4.712506 51 Au 11.065855 3.470516 6.990229 52 Au 10.488965 5.223909 10.212772 53 S 11.658435 3.400252 9.263183 54 Au 13.586189 13.226256 3.821825 55 S 15.655776 13.842576 4.799087 56 Au 15.153858 14.162732 7.073642 57 Au 13.864845 12.799538 10.276785 58 S 14.898518 14.715104 9.346361 59 Au 5.439690 11.479061 3.727149 60 S 3.829684 12.952363 4.646070 61 Au 3.750505 12.360455 6.915860 62 Au 5.569749 11.933678 10.159699 63 S 3.414713 11.859777 9.184714 64 Au 9.998144 10.006557 7.016044 65 C 2.893545 8.619977 3.523368 66 C 6.825056 3.620783 3.529141 67 C 2.967022 8.140863 10.344598 68 C 7.200734 3.270482 10.381174 69 C 2.494065 13.293073 9.871897 70 C 2.204933 12.437081 3.961750 71 C 7.963221 11.111399 1.557003 72 C 7.598875 10.571124 12.433700 73 C 5.571796 15.742668 10.472838 74 C 11.896443 16.959698 10.451813 75 C 12.374427 16.850750 3.568948 76 C 6.026337 15.958673 3.504521 77 C 12.115309 11.277999 1.580124 78 C 16.034830 15.518942 4.159672 79 C 16.610627 14.777856 10.007477 80 C 11.618098 11.644089 12.464646 81 C 17.185602 10.909082 10.455021 82 C 15.095528 4.892898 10.446259 83 C 14.785042 4.523703 3.607555 84 C 17.170503 10.446569 3.609131 85 C 10.102194 7.683817 1.579166 86 C 11.787855 2.045109 4.072743 87 C 10.871978 1.874103 9.917098 88 C 10.612771 7.689072 12.448758 89 H 2.417516 7.805568 2.961950 90 H 3.607831 9.158647 2.889423 91 H 2.120655 9.307567 3.889194 92 H 6.372591 3.419448 4.506321 93 H 7.737536 3.022847 3.407086 94 H 6.109815 3.397259 2.726464 95 H 2.564653 7.466053 11.111678 96 H 2.708182 7.774183 9.345878 97 H 2.570131 9.154162 10.486674 98 H 7.778594 2.427592 9.982581 99 H 6.317653 2.890310 10.910031 100 H 7.827103 3.862849 11.057557 101 H 2.380341 13.121567 10.949065 102 H 1.506168 13.321751 9.396142 103 H 3.023702 14.232376 9.693986 104 H 2.016716 11.378648 4.155977 105 H 2.220922 12.628902 2.881536 106 H 1.426243 13.049097 4.433893 107 H 7.327832 11.418855 0.716403 108 H 8.792149 10.496005 1.187488 109 H 8.357027 11.990165 2.077856 110 H 8.603366 10.490967 12.869007 111 H 7.340604 9.645638 11.907011 112 H 6.864366 10.774880 13.223400 113 H 5.802590 14.908742 11.145536 114 H 4.552379 15.637746 10.081967 115 H 5.660811 16.699928 11.003312 116 H 11.697879 17.408196 9.471999 117 H 12.974668 16.797396 10.578320 118 H 11.513831 17.607621 11.251306 119 H 11.966275 17.722561 3.042437 120 H 12.437270 15.990421 2.892848 121 H 13.370589 17.094898 3.957695 122 H 5.056322 15.470286 3.348245 123 H 6.210620 16.697849 2.713712 124 H 6.042799 16.441432 4.487352 125 H 12.772222 11.705320 0.812148 126 H 11.203216 10.890026 1.110970 127 H 12.633319 10.475123 2.114128 128 H 16.175800 15.434609 3.075616 129 H 16.965712 15.859420 4.629166 130 H 15.224796 16.218869 4.377691 131 H 17.124564 15.629079 9.542778 132 H 17.148075 13.852189 9.791718 133 H 16.549020 14.930649 11.091654 134 H 11.050362 10.796480 12.867655 135 H 10.946034 12.327554 11.934999 136 H 12.126764 12.170859 13.281760 137 H 17.615334 11.851580 10.094590 138 H 17.960401 10.326921 10.970918 139 H 16.348383 11.114738 11.130969 140 H 15.594568 4.857135 9.471402 141 H 14.420695 4.033954 10.559726 142 H 15.841114 4.900963 11.252459 143 H 14.551835 3.523415 3.993853 144 H 15.745198 4.493900 3.075830 145 H 13.984677 4.863578 2.940360 146 H 17.238559 11.535606 3.491186 147 H 17.743074 9.941740 2.820036 148 H 17.552612 10.154810 4.592597 149 H 10.106552 6.939839 0.773309 150 H 10.255541 8.683091 1.153829 151 H 9.153195 7.643811 2.124024 152 H 11.700894 2.023821 2.979527 153 H 11.558633 1.053652 4.484189 154 H 12.798439 2.344297 4.362979 155 H 10.980504 1.887130 11.008743 156 H 11.406872 1.013132 9.496958 157 H 9.814687 1.823120 9.646043 158 H 11.562096 7.877850 11.935422 159 H 10.760170 6.985598 13.278726 160 H 10.189418 8.628218 12.827039 ---------------------------------------------------------------------- Energy is -20.821715248 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.686 4.544 Dihedral: 7 39 9 40 -6.804 -5.496 Dihedral: 40 9 31 10 6.094 5.258 Dihedral: 10 31 23 28 -6.867 -5.341 Dihedral: 28 23 12 14 5.684 4.829 Dihedral: 14 12 6 13 -6.700 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 106 -18979.0041253 -0.0001996 0.002123 0.017768 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614642Ha -20.4322321Ha 1.44E-02 98.7m 1 Ef -18978.608043Ha -20.4256332Ha 1.12E-02 98.7m 2 Ef -18978.615635Ha -20.4332254Ha 2.45E-03 98.8m 3 Ef -18978.614978Ha -20.4325675Ha 1.21E-03 98.8m 4 Ef -18978.614870Ha -20.4324601Ha 8.17E-04 98.8m 5 Ef -18978.614834Ha -20.4324243Ha 5.57E-04 98.9m 6 Ef -18978.614834Ha -20.4324243Ha 9.11E-05 98.9m 7 Ef -18978.614855Ha -20.4324453Ha 3.74E-05 99.0m 8 Ef -18978.614859Ha -20.4324494Ha 1.87E-05 99.0m 9 Ef -18978.614861Ha -20.4324509Ha 1.06E-05 99.1m 10 Ef -18978.614862Ha -20.4324518Ha 6.24E-06 99.1m 11 Ef -18978.614863Ha -20.4324528Ha 2.50E-06 99.2m 12 Ef -18978.614863Ha -20.4324534Ha 1.10E-06 99.2m 13 Ef -18978.614864Ha -20.4324536Ha 6.56E-07 99.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17041Ha -4.637eV Energy of Lowest Unoccupied Molecular Orbital: -0.11236Ha -3.058eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.829771 21.199781 17.740786 0.000140 -0.000270 0.000250 df S 14.428837 22.711685 21.366700 -0.000292 0.000324 0.000486 df Au 15.845726 18.574974 8.776544 -0.000640 0.000027 -0.001086 df S 13.189545 18.968759 5.044124 0.000327 0.000257 -0.000020 df Au 18.017257 24.287571 13.273626 0.000117 0.000142 0.000312 df Au 21.828877 26.670517 16.271220 0.003211 0.006132 0.000207 df Au 13.656691 25.304479 10.217787 -0.005151 0.004493 -0.000361 df Au 14.635709 15.477911 13.232365 0.000354 -0.000318 0.000947 df Au 10.703166 17.566469 16.260136 -0.006434 -0.000558 0.000632 df Au 16.015048 11.227845 10.192980 -0.000843 -0.006572 0.000612 df Au 23.287752 22.502701 13.302278 -0.000175 -0.000161 0.000134 df Au 27.386166 20.341213 15.522983 -0.005743 -0.002418 0.000852 df Au 21.968266 26.902102 10.967843 -0.003820 -0.005337 -0.000686 df Au 27.017150 20.212440 10.234797 0.006251 0.001609 -0.000562 df Au 13.579570 20.942969 13.276738 0.000213 -0.000224 0.000012 df S 9.047198 15.567763 19.983229 -0.000714 -0.000057 -0.000223 df S 29.110391 18.863382 6.444499 0.000650 0.000026 0.000393 df Au 23.997655 16.969090 13.297722 -0.000190 0.000263 0.000402 df Au 21.891275 19.473960 17.739489 -0.000056 -0.000366 0.000219 df S 24.352107 20.662680 21.441095 0.000404 -0.000400 0.000386 df Au 20.149633 21.742769 8.790433 -0.000464 0.000253 -0.000059 df S 21.909776 23.871292 5.102410 -0.000433 -0.000328 -0.000591 df Au 24.113674 12.505870 16.290568 0.002842 -0.005078 -0.000678 df S 21.357896 31.184112 9.479612 0.000447 -0.000894 0.000200 df S 20.936153 28.954522 20.082096 0.000073 0.000462 -0.000220 df Au 19.789451 13.308734 13.296703 -0.000082 -0.000058 0.000327 df S 26.590088 12.116595 20.077845 0.000778 0.000174 -0.000187 df Au 24.247235 12.221304 10.992383 -0.003291 0.006047 -0.000214 df S 28.298862 10.625107 9.567608 -0.000510 0.000574 0.000142 df S 31.454076 18.825020 16.977260 -0.000709 0.000042 0.000493 df Au 15.832716 10.857216 15.475896 0.001180 0.006814 0.000222 df S 12.531860 8.037845 16.899071 0.000654 0.000111 -0.000046 df S 13.808877 10.179959 6.359239 -0.000998 -0.000029 -0.000387 df S 13.833945 27.700386 6.364845 -0.000299 0.000201 -0.000162 df Au 17.844557 15.967893 17.707580 -0.000368 0.000499 -0.000727 df S 17.681667 13.191896 21.381325 -0.000088 -0.000147 0.000440 df Au 20.781718 16.424796 8.802030 0.000507 -0.000789 -0.000565 df S 21.796947 13.923310 5.063319 0.000136 -0.000099 -0.000675 df Au 13.425327 25.588410 15.505031 0.005026 -0.003879 0.000866 df Au 10.398448 17.653209 10.947370 0.006760 0.000030 -0.000785 df S 7.021144 14.935448 9.448095 0.000404 -0.000046 -0.000060 df S 12.656597 29.820834 17.055748 0.000037 -0.000678 0.000101 df Au 10.745741 11.757289 18.510487 -0.000029 0.000012 -0.000054 df Au 10.394651 12.538213 7.879474 0.000024 0.000005 0.000327 df Au 16.779078 29.444026 18.632937 -0.000191 0.000232 -0.000139 df Au 17.590772 29.502283 7.859268 0.000014 0.000253 -0.000036 df Au 29.052337 15.462141 18.559586 0.000008 0.000333 -0.000086 df Au 28.725473 14.728257 7.967760 -0.000242 -0.000051 0.000350 df Au 20.847724 10.070755 7.102826 -0.000374 -0.000236 -0.000682 df S 19.903807 6.091345 8.907042 0.000270 0.000039 0.000142 df Au 20.910942 6.561375 13.211777 -0.000175 0.000063 0.000177 df Au 19.817831 9.874768 19.303841 0.000195 0.000106 0.000742 df S 22.025742 6.426783 17.507046 -0.000145 -0.000340 -0.000144 df Au 25.673114 24.999891 7.217155 0.000299 0.000014 -0.000522 df S 29.578853 26.162240 9.066742 0.000476 0.001205 0.000207 df Au 28.637168 26.761455 13.363762 0.000087 -0.000460 -0.000650 df Au 26.198749 24.189336 19.420643 0.000059 0.000666 0.000073 df S 28.152202 27.805410 17.660825 -0.000096 -0.000437 0.000160 df Au 10.278904 21.692103 7.041483 -0.000196 0.000309 -0.000652 df S 7.237009 24.472119 8.780032 -0.000019 -0.000128 0.000386 df Au 7.085754 23.355281 13.071343 -0.000011 -0.000132 0.000263 df Au 10.527083 22.554209 19.202571 -0.000139 0.000206 0.000098 df S 6.456977 22.416248 17.359748 0.000169 0.000171 -0.000387 df Au 18.895523 18.907528 13.256934 0.000007 0.000235 0.000668 df C 5.470761 16.288662 6.652923 0.000097 -0.000126 0.000215 df C 12.897915 6.844334 6.670116 0.000129 0.000306 -0.000100 df C 5.610584 15.383373 19.544729 0.000648 0.000159 0.000177 df C 13.608732 6.183508 19.623809 0.000289 0.000112 -0.000585 df C 4.715454 25.125680 18.653965 -0.000058 0.000424 0.000143 df C 4.164573 23.498059 7.487532 -0.000500 -0.000251 -0.000305 df C 15.051289 21.005730 2.950029 -0.000409 -0.000872 0.000513 df C 14.356643 19.970988 23.491243 -0.000087 0.000710 -0.000346 df C 10.533667 29.746579 19.796167 -0.000135 -0.000328 -0.000632 df C 22.478486 32.045179 19.750091 -0.000116 -0.000480 0.000005 df C 23.380611 31.839267 6.738784 0.000171 -0.000342 0.000694 df C 11.391076 30.153921 6.622806 0.000266 -0.000368 -0.000102 df C 22.896792 21.305705 2.989458 0.000062 -0.000009 0.000670 df C 30.299177 29.332682 7.862532 -0.000083 0.000319 -0.000070 df C 31.392214 27.921629 18.912189 0.000776 0.000120 0.000242 df C 21.950344 22.011267 23.549602 0.000293 -0.000762 -0.000436 df C 32.475484 20.614874 19.762606 -0.000140 0.000080 -0.000703 df C 28.523541 9.249954 19.737415 -0.000014 0.000409 0.000270 df C 27.936461 8.548384 6.809977 -0.000152 -0.000018 0.000045 df C 32.444181 19.740385 6.822233 -0.001268 -0.000265 -0.000363 df C 19.084104 14.516573 2.989968 0.000585 0.000496 0.000616 df C 22.280680 3.866547 7.696857 0.000679 -0.000565 -0.000229 df C 20.539512 3.542313 18.737747 0.000070 -0.000035 0.000079 df C 20.062139 14.530718 23.520196 -0.000233 -0.000313 -0.000146 df H 4.575509 14.746718 5.590799 -0.000451 -0.000553 -0.000027 df H 6.818256 17.311112 5.454853 0.000629 0.000325 -0.000476 df H 4.007152 17.587001 7.342753 -0.000570 0.000633 0.000718 df H 12.046986 6.465450 8.518516 -0.000117 -0.000126 0.000077 df H 14.621274 5.713950 6.440270 0.000145 0.000002 -0.000085 df H 11.543572 6.418483 5.156792 -0.000445 0.000133 -0.000262 df H 4.848624 14.104485 20.990939 -0.000454 -0.000269 0.000437 df H 5.123891 14.693514 17.655402 -0.000212 -0.000289 -0.000015 df H 4.856504 17.296562 19.814661 -0.000119 0.000193 0.000471 df H 14.694185 4.583950 18.874453 0.000221 -0.000225 -0.000400 df H 11.935849 5.475590 20.624647 -0.000272 -0.000148 -0.000312 df H 14.797460 7.299178 20.901519 0.000255 -0.000119 0.000485 df H 4.501885 24.805071 20.689821 -0.000247 -0.000330 -0.000403 df H 2.849512 25.176176 17.753980 0.000140 0.000211 0.000455 df H 5.716062 26.898949 18.312878 0.000120 -0.000540 0.000169 df H 3.810243 21.499386 7.861164 0.000696 0.000248 0.000103 df H 4.197749 23.856094 5.445818 -0.000066 0.000593 0.000143 df H 2.694849 24.658169 8.377733 -0.000362 -0.000275 -0.000486 df H 13.848193 21.596276 1.366606 -0.000088 -0.000269 -0.000450 df H 16.619379 19.849841 2.241300 -0.000005 -0.000364 -0.000046 df H 15.797379 22.662179 3.941356 0.000460 0.000000 -0.000054 df H 16.254907 19.808450 24.316103 0.001138 0.000310 0.000100 df H 13.867465 18.224983 22.488805 -0.000085 -0.000797 -0.000168 df H 12.967829 20.349700 24.986292 -0.000562 0.000469 0.000311 df H 10.963663 28.167275 21.065718 0.000263 -0.000248 0.000327 df H 8.603777 29.558371 19.063999 -0.000553 0.000015 -0.000337 df H 10.714292 31.553305 20.800736 -0.000219 0.000290 -0.000250 df H 22.100796 32.885959 17.895850 -0.000172 0.000232 -0.000284 df H 24.516978 31.739935 19.985158 0.000429 0.000096 0.000443 df H 21.758810 33.277487 21.256822 -0.000258 0.000290 0.000459 df H 22.599605 33.480986 5.740675 0.000057 0.000250 0.000260 df H 23.505182 30.211259 5.463553 0.000029 -0.000125 -0.000508 df H 25.262995 32.311588 7.467715 0.000564 0.000176 0.000327 df H 9.556294 29.234597 6.326340 -0.000332 0.000295 -0.000129 df H 11.740272 31.553920 5.131360 0.000098 0.000338 -0.000467 df H 11.422277 31.063577 8.481391 -0.000279 0.000150 0.000232 df H 24.133961 22.107366 1.530745 -0.000097 0.000034 -0.000301 df H 21.175993 20.564218 2.106692 0.000490 0.000483 0.000205 df H 23.879681 19.795995 4.003081 -0.000156 0.000468 -0.000745 df H 30.562677 29.175901 5.813625 0.000097 -0.000385 0.000588 df H 32.059385 29.969679 8.750781 -0.000503 -0.000151 -0.000359 df H 28.770384 30.654483 8.281136 0.000209 -0.000807 -0.000418 df H 32.360971 29.531521 18.033446 0.000459 0.000141 0.000407 df H 32.403182 26.171330 18.498811 -0.000943 0.000269 0.000218 df H 31.274612 28.207519 20.961386 0.000261 0.000181 -0.000322 df H 20.872699 20.415365 24.319094 0.000075 -0.000564 0.000115 df H 20.680330 23.302493 22.546257 -0.000333 0.000127 0.000064 df H 22.912503 23.013421 25.089311 -0.000005 0.000008 0.000063 df H 33.298054 22.390543 19.080445 -0.000242 0.000445 -0.000561 df H 33.929857 19.506270 20.742874 0.000208 -0.000195 -0.000089 df H 30.891806 21.012329 21.035622 -0.000317 -0.000268 0.000013 df H 29.470292 9.185526 17.895125 0.001042 -0.000012 -0.000724 df H 27.247420 7.624388 19.945511 -0.000816 -0.000757 0.000479 df H 29.931945 9.260962 21.263356 0.000721 0.000221 0.000671 df H 27.501577 6.655214 7.537134 -0.000329 -0.000547 0.000636 df H 29.752675 8.501296 5.808165 0.000538 0.000050 0.000479 df H 26.422587 9.186378 5.547823 -0.000465 0.000058 -0.000641 df H 32.571874 21.798707 6.600057 0.000222 0.000191 -0.000050 df H 33.529632 18.786130 5.332758 0.000489 -0.000466 -0.000197 df H 33.165735 19.192660 8.682419 0.000259 0.000096 -0.000146 df H 19.089244 13.104199 1.472150 0.000034 0.000298 0.000009 df H 19.366780 16.402573 2.177608 0.000522 -0.000047 -0.000117 df H 17.291142 14.444883 4.021834 -0.000192 -0.000014 0.000072 df H 22.119720 3.828833 5.631497 -0.000008 0.000167 0.000469 df H 21.847706 1.992884 8.472588 0.000007 0.000009 -0.000361 df H 24.186612 4.436446 8.249185 -0.000720 -0.000019 -0.000128 df H 20.737754 3.567742 20.800431 -0.000184 0.000244 -0.000346 df H 21.553158 1.916282 17.945750 -0.000165 -0.000149 0.000027 df H 18.543736 3.446894 18.221007 0.000928 0.000012 0.000386 df H 21.857862 14.884254 22.549139 0.000834 0.000050 -0.000594 df H 20.341114 13.199482 25.088581 -0.000273 -0.000659 0.000521 df H 19.269080 16.309450 24.238082 -0.001095 0.000677 0.000083 df binding energy -20.8218430Ha -566.59142eV -13066.165kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2855729Ha Electrostatic = -2.7939674Ha Exchange-correlation = 7.3411644Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3893894Ha ===================== Total DFT-D energy = -18979.0042531Ha Total Energy Binding E Time Iter Ef -18979.004253Ha -20.8218430Ha 99.5m 15 Df binding energy extrapolated to T=0K -20.8218430 Ha -566.59142 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 107 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.905931 11.218441 9.388020 2 S 7.635412 12.018506 11.306771 3 Au 8.385197 9.829453 4.644347 4 S 6.979607 10.037835 2.669235 5 Au 9.534322 12.852429 7.024100 6 Au 11.551344 14.113430 8.610359 7 Au 7.226810 13.390554 5.407020 8 Au 7.744884 8.190558 7.002266 9 Au 5.663872 9.295775 8.604494 10 Au 8.474799 5.941519 5.393893 11 Au 12.323347 11.907917 7.039262 12 Au 14.492135 10.764106 8.214409 13 Au 11.625106 14.235980 5.803933 14 Au 14.296860 10.695962 5.416021 15 Au 7.185999 11.082542 7.025747 16 S 4.787571 8.238105 10.574669 17 S 15.404555 9.982072 3.410282 18 Au 12.699012 8.979656 7.036851 19 Au 11.584364 10.305176 9.387333 20 S 12.886580 10.934219 11.346139 21 Au 10.662727 11.505778 4.651697 22 S 11.594154 12.632144 2.700079 23 Au 12.760407 6.617822 8.620597 24 S 11.302112 16.501921 5.016394 25 S 11.078935 15.322073 10.626988 26 Au 10.472127 7.042679 7.036312 27 S 14.070869 6.411826 10.624738 28 Au 12.831084 6.467236 5.816918 29 S 14.975113 5.622565 5.062960 30 S 16.644780 9.961772 8.983979 31 Au 8.378312 5.745391 8.189491 32 S 6.631575 4.253444 8.942604 33 S 7.307343 5.387002 3.365164 34 S 7.320609 14.658413 3.368131 35 Au 9.442933 8.449845 9.370448 36 S 9.356735 6.980851 11.314510 37 Au 10.997211 8.691628 4.657834 38 S 11.534447 7.367898 2.679393 39 Au 7.104377 13.540803 8.204909 40 Au 5.502622 9.341676 5.793099 41 S 3.715429 7.903499 4.999717 42 S 6.697583 15.780506 9.025513 43 Au 5.686401 6.221689 9.795328 44 Au 5.500612 6.634937 4.169638 45 Au 8.879106 15.581107 9.860125 46 Au 9.308636 15.611936 4.158945 47 Au 15.373835 8.182213 9.821310 48 Au 15.200866 7.793858 4.216357 49 Au 11.032141 5.329214 3.758654 50 S 10.532641 3.223401 4.713404 51 Au 11.065594 3.472130 6.991371 52 Au 10.487145 5.225502 10.215153 53 S 11.655520 3.400907 9.264330 54 Au 13.585627 13.229373 3.819154 55 S 15.652455 13.844461 4.797913 56 Au 15.154136 14.161552 7.071798 57 Au 13.863781 12.800446 10.276962 58 S 14.897504 14.713989 9.345706 59 Au 5.439362 11.478966 3.726192 60 S 3.829660 12.950087 4.646193 61 Au 3.749620 12.359082 6.917057 62 Au 5.570692 11.935173 10.161563 63 S 3.416885 11.862167 9.186383 64 Au 9.999080 10.005433 7.015267 65 C 2.895002 8.619589 3.520575 66 C 6.825283 3.621865 3.529673 67 C 2.968993 8.140530 10.342625 68 C 7.201431 3.272171 10.384472 69 C 2.495311 13.295937 9.871253 70 C 2.203797 12.434637 3.962231 71 C 7.964799 11.115754 1.561088 72 C 7.597208 10.568192 12.431030 73 C 5.574176 15.741212 10.475681 74 C 11.895102 16.957578 10.451298 75 C 12.372487 16.848615 3.566011 76 C 6.027898 15.956768 3.504638 77 C 12.116461 11.274493 1.581953 78 C 16.033634 15.522187 4.160673 79 C 16.612044 14.775490 10.007900 80 C 11.615622 11.647861 12.461913 81 C 17.185286 10.908921 10.457921 82 C 15.094008 4.894865 10.444590 83 C 14.783339 4.523610 3.603685 84 C 17.168721 10.446162 3.610170 85 C 10.098873 7.681840 1.582223 86 C 11.790428 2.046089 4.073001 87 C 10.869042 1.874511 9.915589 88 C 10.616427 7.689325 12.446352 89 H 2.421255 7.803627 2.958523 90 H 3.608066 9.160646 2.886584 91 H 2.120494 9.306640 3.885618 92 H 6.374990 3.421369 4.507805 93 H 7.737245 3.023692 3.408044 94 H 6.108595 3.396515 2.728857 95 H 2.565781 7.463772 11.107927 96 H 2.711446 7.775473 9.342836 97 H 2.569951 9.152946 10.485467 98 H 7.775828 2.425722 9.987930 99 H 6.316180 2.897557 10.914093 100 H 7.830479 3.862559 11.060608 101 H 2.382295 13.126278 10.948582 102 H 1.507897 13.322659 9.395001 103 H 3.024810 14.234311 9.690758 104 H 2.016294 11.376985 4.159949 105 H 2.221353 12.624101 2.881803 106 H 1.426053 13.048541 4.433306 107 H 7.328148 11.428257 0.723177 108 H 8.794597 10.504083 1.186045 109 H 8.359613 11.992308 2.085676 110 H 8.601726 10.482180 12.867528 111 H 7.338347 9.644246 11.900563 112 H 6.862279 10.768598 13.222176 113 H 5.801720 14.905480 11.147498 114 H 4.552923 15.641616 10.088234 115 H 5.669759 16.697290 11.007276 116 H 11.695238 17.402500 9.470076 117 H 12.973826 16.796050 10.575690 118 H 11.514267 17.609688 11.248626 119 H 11.959196 17.717375 3.037834 120 H 12.438407 15.987110 2.891188 121 H 13.368601 17.098556 3.951744 122 H 5.056973 15.470283 3.347755 123 H 6.212684 16.697616 2.715399 124 H 6.044409 16.438137 4.488159 125 H 12.771142 11.698714 0.810035 126 H 11.205853 10.882116 1.114813 127 H 12.636583 10.475589 2.118339 128 H 16.173072 15.439222 3.076438 129 H 16.965096 15.859271 4.630714 130 H 15.224631 16.221654 4.382189 131 H 17.124688 15.627408 9.542889 132 H 17.147025 13.849271 9.789149 133 H 16.549812 14.926776 11.092288 134 H 11.045356 10.803346 12.869111 135 H 10.943559 12.331148 11.930965 136 H 12.124774 12.178178 13.276691 137 H 17.620571 11.848565 10.096937 138 H 17.954907 10.322273 10.976656 139 H 16.347240 11.119246 11.131572 140 H 15.595007 4.860771 9.469692 141 H 14.418714 4.034653 10.554710 142 H 15.839303 4.900690 11.252083 143 H 14.553208 3.521788 3.988479 144 H 15.744438 4.498692 3.073548 145 H 13.982231 4.861222 2.935782 146 H 17.236293 11.535379 3.492600 147 H 17.743117 9.941192 2.821974 148 H 17.550551 10.156318 4.594538 149 H 10.101593 6.934444 0.779028 150 H 10.248459 8.679868 1.152341 151 H 9.150078 7.643903 2.128263 152 H 11.705252 2.026131 2.980060 153 H 11.561308 1.054589 4.483500 154 H 12.799004 2.347666 4.365281 155 H 10.973947 1.887968 11.007114 156 H 11.405440 1.014053 9.496482 157 H 9.812922 1.824018 9.642141 158 H 11.566682 7.876408 11.932490 159 H 10.764054 6.984865 13.276305 160 H 10.196758 8.630589 12.826241 ---------------------------------------------------------------------- Energy is -20.821843039 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.661 4.544 Dihedral: 7 39 9 40 -6.782 -5.496 Dihedral: 40 9 31 10 6.051 5.258 Dihedral: 10 31 23 28 -6.859 -5.341 Dihedral: 28 23 12 14 5.666 4.829 Dihedral: 14 12 6 13 -6.712 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 107 -18979.0042531 -0.0001278 0.002008 0.024736 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614361Ha -20.4319506Ha 1.44E-02 99.6m 1 Ef -18978.607830Ha -20.4254195Ha 1.12E-02 99.6m 2 Ef -18978.615421Ha -20.4330108Ha 2.44E-03 99.7m 3 Ef -18978.614768Ha -20.4323579Ha 1.21E-03 99.7m 4 Ef -18978.614660Ha -20.4322499Ha 8.10E-04 99.8m 5 Ef -18978.614625Ha -20.4322152Ha 5.53E-04 99.8m 6 Ef -18978.614626Ha -20.4322155Ha 9.13E-05 99.9m 7 Ef -18978.614646Ha -20.4322363Ha 3.76E-05 99.9m 8 Ef -18978.614650Ha -20.4322404Ha 1.89E-05 100.0m 9 Ef -18978.614652Ha -20.4322419Ha 1.06E-05 100.0m 10 Ef -18978.614653Ha -20.4322428Ha 6.35E-06 100.1m 11 Ef -18978.614654Ha -20.4322438Ha 2.53E-06 100.1m 12 Ef -18978.614654Ha -20.4322443Ha 1.13E-06 100.2m 13 Ef -18978.614655Ha -20.4322445Ha 6.79E-07 100.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17044Ha -4.638eV Energy of Lowest Unoccupied Molecular Orbital: -0.11237Ha -3.058eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.831037 21.200132 17.743524 0.000121 -0.000334 0.000391 df S 14.428699 22.708861 21.371734 -0.000541 0.000278 0.000421 df Au 15.849101 18.578309 8.775870 -0.000430 0.000228 -0.000864 df S 13.192175 18.974609 5.041480 0.000015 0.000553 -0.000173 df Au 18.016977 24.294503 13.278265 -0.000040 0.000565 0.000385 df Au 21.828030 26.668691 16.277528 0.003198 0.006175 0.000293 df Au 13.658432 25.302473 10.217333 -0.005150 0.004543 -0.000356 df Au 14.638554 15.472228 13.227280 0.000328 -0.000435 0.000777 df Au 10.705442 17.567777 16.254932 -0.006447 -0.000447 0.000384 df Au 16.014991 11.225519 10.189399 -0.000986 -0.006601 0.000420 df Au 23.288657 22.503576 13.302217 -0.000116 -0.000046 -0.000003 df Au 27.382963 20.336791 15.524862 -0.006007 -0.002552 0.000565 df Au 21.970281 26.898171 10.970198 -0.003855 -0.005767 -0.000560 df Au 27.018416 20.210632 10.238274 0.006263 0.001505 -0.000397 df Au 13.589089 20.936983 13.272911 0.000296 -0.000407 -0.000130 df S 9.051481 15.570345 19.983409 -0.000432 -0.000296 0.000021 df S 29.107244 18.861192 6.445913 0.000468 -0.000167 0.000372 df Au 23.999193 16.968927 13.298361 -0.000054 0.000182 0.000384 df Au 21.893782 19.474804 17.738214 -0.000096 -0.000424 0.000149 df S 24.347438 20.667221 21.445846 0.000434 -0.000233 0.000704 df Au 20.147662 21.744544 8.791928 -0.000624 0.000230 -0.000108 df S 21.906791 23.867591 5.102038 -0.000862 -0.000022 0.000061 df Au 24.113404 12.508279 16.289067 0.002903 -0.005001 -0.000609 df S 21.360061 31.181089 9.475451 0.000458 -0.000700 0.000009 df S 20.931711 28.951240 20.090195 -0.000334 0.000374 -0.000288 df Au 19.792042 13.304051 13.294195 0.000265 -0.000207 0.000214 df S 26.584153 12.119360 20.076556 0.000656 0.000467 -0.000420 df Au 24.247231 12.229878 10.988932 -0.003511 0.006405 0.000006 df S 28.293032 10.621214 9.561477 -0.000439 0.000619 0.000087 df S 31.453369 18.826987 16.984656 -0.000518 0.000217 0.000597 df Au 15.836395 10.855608 15.473878 0.001236 0.006919 0.000167 df S 12.535501 8.040014 16.905925 0.000427 0.000226 0.000053 df S 13.810368 10.181304 6.356657 -0.000825 0.000087 -0.000219 df S 13.839118 27.696544 6.363824 0.000286 0.000197 -0.000019 df Au 17.847867 15.971812 17.706702 -0.000355 0.000612 -0.000519 df S 17.686520 13.199683 21.380610 0.000145 -0.000217 0.000233 df Au 20.783660 16.425894 8.804025 0.000448 -0.000646 -0.000253 df S 21.793470 13.922969 5.060874 0.000210 -0.000334 -0.000838 df Au 13.423751 25.580148 15.503722 0.005214 -0.004173 0.000639 df Au 10.405416 17.652319 10.943069 0.006871 -0.000014 -0.000690 df S 7.025189 14.939992 9.442877 0.000583 0.000028 -0.000152 df S 12.656405 29.814861 17.060719 0.000003 -0.000388 0.000345 df Au 10.752507 11.762008 18.512178 -0.000026 0.000072 -0.000114 df Au 10.396655 12.540057 7.877366 -0.000073 0.000011 0.000427 df Au 16.778922 29.437562 18.637151 0.000069 0.000201 -0.000068 df Au 17.591676 29.497357 7.859391 -0.000299 0.000104 -0.000130 df Au 29.047180 15.465403 18.566830 -0.000141 0.000116 0.000082 df Au 28.720747 14.727828 7.968516 -0.000282 0.000164 0.000413 df Au 20.849172 10.069890 7.102301 -0.000329 -0.000418 -0.000659 df S 19.904876 6.093350 8.908361 -0.000047 0.000486 0.000315 df Au 20.910903 6.563406 13.213838 -0.000127 0.000013 0.000268 df Au 19.813823 9.877798 19.308591 -0.000008 0.000399 0.000991 df S 22.019829 6.427784 17.509883 -0.000227 -0.000560 -0.000161 df Au 25.672345 25.006944 7.211153 0.000872 0.000349 -0.000437 df S 29.571497 26.164971 9.063701 -0.000184 0.000603 0.000529 df Au 28.638817 26.760312 13.360663 0.000345 -0.000542 -0.001011 df Au 26.196213 24.191116 19.421075 0.000129 0.000803 0.000064 df S 28.150525 27.804423 17.659450 -0.000898 -0.000390 0.000049 df Au 10.278336 21.692242 7.039996 -0.000250 0.000321 -0.000652 df S 7.236156 24.467995 8.779176 0.000309 -0.000103 0.000098 df Au 7.082330 23.353138 13.073408 -0.000216 -0.000247 0.000471 df Au 10.528919 22.556958 19.206901 -0.000100 0.000225 0.000124 df S 6.460667 22.421411 17.364104 0.000340 0.000333 -0.000295 df Au 18.897606 18.904614 13.254339 0.000040 -0.000163 0.000352 df C 5.474027 16.288078 6.646172 0.000100 -0.000282 0.000349 df C 12.897916 6.846519 6.671145 0.000126 0.000245 -0.000206 df C 5.614181 15.382226 19.540178 0.000511 0.000204 0.000242 df C 13.610229 6.186762 19.632695 0.000338 0.000076 -0.000727 df C 4.718773 25.132876 18.652417 -0.000146 0.000469 0.000202 df C 4.162029 23.491762 7.488958 -0.000799 -0.000288 -0.000418 df C 15.057014 21.017831 2.958266 -0.000573 -0.001311 0.000706 df C 14.353193 19.961832 23.486086 -0.000126 0.001275 -0.000686 df C 10.539128 29.743629 19.804202 -0.000051 -0.000324 -0.000869 df C 22.475355 32.040974 19.748956 -0.000075 -0.000485 0.000143 df C 23.376170 31.834802 6.730562 0.000093 -0.000352 0.000880 df C 11.394384 30.150135 6.622693 0.000073 -0.000351 -0.000166 df C 22.899539 21.295579 2.992541 0.000173 -0.000376 0.000417 df C 30.295753 29.340667 7.864824 0.000074 0.000766 -0.000291 df C 31.395401 27.915096 18.912949 0.001405 0.000129 0.000594 df C 21.942730 22.021286 23.544425 0.000663 -0.001150 -0.000726 df C 32.474904 20.614858 19.770419 -0.000029 0.000193 -0.000685 df C 28.520332 9.254231 19.733469 -0.000135 0.000661 0.000337 df C 27.932577 8.547850 6.800663 -0.000218 -0.000153 -0.000033 df C 32.441563 19.739484 6.824769 -0.001096 -0.000244 -0.000459 df C 19.074413 14.512222 2.995401 0.001058 0.000524 0.000804 df C 22.287048 3.869516 7.698031 0.000939 -0.000865 -0.000413 df C 20.531529 3.543007 18.734057 0.000094 -0.000011 0.000042 df C 20.071601 14.532588 23.515719 -0.000677 -0.000601 -0.000497 df H 4.584572 14.743582 5.582448 -0.000400 -0.000633 -0.000127 df H 6.818370 17.315045 5.448684 0.000465 0.000379 -0.000449 df H 4.007609 17.584948 7.333008 -0.000495 0.000783 0.000669 df H 12.052908 6.469961 8.521937 0.000091 -0.000115 -0.000153 df H 14.619849 5.715810 6.441473 -0.000152 0.000187 0.000080 df H 11.539728 6.416645 5.162963 -0.000411 0.000045 -0.000118 df H 4.851260 14.098250 20.981255 -0.000479 -0.000289 0.000388 df H 5.131387 14.697289 17.648246 -0.000250 -0.000209 0.000032 df H 4.856079 17.293324 19.812098 -0.000170 0.000096 0.000360 df H 14.687342 4.579029 18.888083 0.000385 -0.000321 -0.000316 df H 11.933105 5.492668 20.636194 -0.000371 0.000009 -0.000379 df H 14.806043 7.298049 20.908033 0.000328 -0.000219 0.000617 df H 4.506277 24.817391 20.689166 -0.000180 -0.000345 -0.000396 df H 2.853851 25.179965 17.750684 0.000244 0.000181 0.000366 df H 5.719000 26.904995 18.305843 0.000074 -0.000647 0.000141 df H 3.808034 21.494300 7.869415 0.000731 0.000231 0.000139 df H 4.197595 23.843769 5.446406 0.000060 0.000576 0.000164 df H 2.693937 24.655645 8.377048 -0.000352 -0.000251 -0.000405 df H 13.850869 21.621012 1.382111 -0.000205 -0.000273 -0.000331 df H 16.625670 19.868874 2.237022 0.000351 -0.000257 -0.000268 df H 15.806012 22.667691 3.959371 0.000556 0.000095 0.000056 df H 16.250311 19.786152 24.312962 0.001276 0.000004 0.000304 df H 13.862915 18.220776 22.474984 0.000004 -0.000897 -0.000261 df H 12.964353 20.333018 24.983993 -0.000656 0.000409 0.000544 df H 10.960676 28.159175 21.069877 0.000071 -0.000194 0.000330 df H 8.605453 29.567574 19.079843 -0.000488 -0.000090 -0.000136 df H 10.735370 31.546411 20.812267 -0.000116 0.000236 -0.000344 df H 22.095523 32.872875 17.891650 -0.000126 0.000079 -0.000132 df H 24.514319 31.736995 19.979281 0.000369 0.000185 0.000297 df H 21.759084 33.282582 21.249571 -0.000220 0.000431 0.000374 df H 22.583178 33.468142 5.727723 -0.000067 0.000253 0.000292 df H 23.508877 30.203109 5.460466 0.000123 -0.000137 -0.000542 df H 25.257970 32.320434 7.452632 0.000644 0.000113 0.000253 df H 9.558324 29.234381 6.324126 -0.000373 0.000453 -0.000083 df H 11.745450 31.554148 5.135973 0.000062 0.000333 -0.000324 df H 11.425761 31.055748 8.482751 -0.000244 0.000081 0.000086 df H 24.130867 22.092047 1.525139 -0.000018 -0.000120 -0.000638 df H 21.180774 20.542289 2.116551 0.000658 0.000429 0.000175 df H 23.888447 19.794556 4.012437 -0.000259 0.000560 -0.000759 df H 30.556339 29.188578 5.814690 0.000126 -0.000406 0.000375 df H 32.057435 29.971081 8.754942 -0.000503 -0.000166 -0.000261 df H 28.768780 30.662559 8.291506 0.000133 -0.000736 -0.000304 df H 32.362244 29.526050 18.033072 0.000427 0.000267 0.000215 df H 32.402652 26.163412 18.493108 -0.000839 0.000020 0.000080 df H 31.277317 28.198241 20.963139 0.000181 0.000237 -0.000044 df H 20.860744 20.431731 24.323316 -0.000257 -0.000627 0.000267 df H 20.672145 23.309778 22.536748 -0.000545 0.000307 0.000062 df H 22.905518 23.032096 25.078303 0.000166 0.000086 -0.000031 df H 33.310969 22.383359 19.087179 -0.000333 0.000331 -0.000616 df H 33.916406 19.496152 20.757764 0.000074 -0.000296 -0.000144 df H 30.888845 21.024328 21.036590 -0.000269 -0.000295 -0.000021 df H 29.471492 9.194410 17.892531 0.001156 -0.000072 -0.000899 df H 27.244279 7.626566 19.932540 -0.000922 -0.000936 0.000432 df H 29.926637 9.259925 21.262263 0.000930 0.000132 0.000806 df H 27.504554 6.651553 7.523058 -0.000380 -0.000519 0.000540 df H 29.749772 8.511718 5.801583 0.000405 0.000237 0.000710 df H 26.417634 9.180967 5.537566 -0.000397 -0.000145 -0.000707 df H 32.566378 21.797659 6.602199 0.000144 0.000105 0.000086 df H 33.529887 18.784325 5.337789 0.000537 -0.000507 -0.000245 df H 33.160352 19.196367 8.687337 0.000230 0.000202 -0.000118 df H 19.074356 13.091468 1.484364 0.000101 0.000038 -0.000042 df H 19.349218 16.395618 2.173077 0.000184 0.000134 -0.000163 df H 17.282987 14.447525 4.031623 -0.000429 0.000182 0.000044 df H 22.132349 3.834627 5.632315 0.000087 0.000114 0.000497 df H 21.854239 1.994583 8.470417 -0.000003 0.000012 -0.000394 df H 24.189958 4.443209 8.255947 -0.000785 0.000060 -0.000190 df H 20.720277 3.569331 20.797226 -0.000226 0.000296 -0.000486 df H 21.550451 1.918065 17.946221 -0.000060 -0.000163 -0.000015 df H 18.537758 3.447942 18.210238 0.000960 0.000115 0.000474 df H 21.868379 14.882077 22.544160 0.000986 0.000109 -0.000545 df H 20.351437 13.200258 25.083802 -0.000142 -0.000781 0.000636 df H 19.288525 16.315612 24.236723 -0.001018 0.000994 0.000213 df binding energy -20.8218978Ha -566.59291eV -13066.199kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.3415151Ha Electrostatic = -2.7383363Ha Exchange-correlation = 7.3416847Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3896532Ha ===================== Total DFT-D energy = -18979.0043078Ha Total Energy Binding E Time Iter Ef -18979.004308Ha -20.8218978Ha 100.4m 15 Df binding energy extrapolated to T=0K -20.8218978 Ha -566.59291 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 108 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.906601 11.218627 9.389468 2 S 7.635338 12.017012 11.309434 3 Au 8.386983 9.831218 4.643991 4 S 6.980999 10.040931 2.667836 5 Au 9.534174 12.856098 7.026555 6 Au 11.550896 14.112463 8.613697 7 Au 7.227731 13.389492 5.406780 8 Au 7.746389 8.187550 6.999575 9 Au 5.665076 9.296467 8.601740 10 Au 8.474768 5.940289 5.391998 11 Au 12.323827 11.908380 7.039230 12 Au 14.490440 10.761766 8.215403 13 Au 11.626172 14.233899 5.805179 14 Au 14.297530 10.695006 5.417862 15 Au 7.191036 11.079374 7.023722 16 S 4.789837 8.239472 10.574764 17 S 15.402890 9.980913 3.411030 18 Au 12.699826 8.979570 7.037190 19 Au 11.585691 10.305622 9.386659 20 S 12.884109 10.936622 11.348653 21 Au 10.661684 11.506717 4.652488 22 S 11.592574 12.630185 2.699882 23 Au 12.760264 6.619096 8.619803 24 S 11.303258 16.500321 5.014193 25 S 11.076584 15.320336 10.631274 26 Au 10.473498 7.040200 7.034985 27 S 14.067728 6.413289 10.624056 28 Au 12.831082 6.471773 5.815093 29 S 14.972028 5.620504 5.059716 30 S 16.644406 9.962813 8.987893 31 Au 8.380259 5.744540 8.188423 32 S 6.633501 4.254592 8.946230 33 S 7.308132 5.387714 3.363798 34 S 7.323346 14.656380 3.367591 35 Au 9.444685 8.451919 9.369983 36 S 9.359304 6.984972 11.314131 37 Au 10.998239 8.692209 4.658890 38 S 11.532608 7.367718 2.678099 39 Au 7.103543 13.536431 8.204217 40 Au 5.506309 9.341205 5.790823 41 S 3.717570 7.905903 4.996955 42 S 6.697481 15.777345 9.028144 43 Au 5.689982 6.224186 9.796223 44 Au 5.501673 6.635912 4.168523 45 Au 8.879023 15.577687 9.862356 46 Au 9.309114 15.609329 4.159011 47 Au 15.371106 8.183939 9.825143 48 Au 15.198365 7.793631 4.216757 49 Au 11.032907 5.328756 3.758376 50 S 10.533207 3.224462 4.714102 51 Au 11.065573 3.473205 6.992462 52 Au 10.485023 5.227105 10.217667 53 S 11.652392 3.401437 9.265831 54 Au 13.585220 13.233105 3.815978 55 S 15.648562 13.845906 4.796304 56 Au 15.155009 14.160947 7.070159 57 Au 13.862439 12.801387 10.277190 58 S 14.896616 14.713467 9.344979 59 Au 5.439061 11.479040 3.725405 60 S 3.829209 12.947905 4.645740 61 Au 3.747808 12.357949 6.918150 62 Au 5.571664 11.936628 10.163854 63 S 3.418838 11.864900 9.188688 64 Au 10.000183 10.003891 7.013894 65 C 2.896730 8.619280 3.517003 66 C 6.825283 3.623022 3.530218 67 C 2.970897 8.139923 10.340217 68 C 7.202223 3.273894 10.389175 69 C 2.497067 13.299745 9.870434 70 C 2.202451 12.431305 3.962986 71 C 7.967829 11.122157 1.565447 72 C 7.595383 10.563347 12.428301 73 C 5.577066 15.739650 10.479932 74 C 11.893446 16.955353 10.450697 75 C 12.370136 16.846252 3.561660 76 C 6.029649 15.954764 3.504578 77 C 12.117914 11.269135 1.583585 78 C 16.031822 15.526413 4.161885 79 C 16.613730 14.772033 10.008301 80 C 11.611593 11.653163 12.459173 81 C 17.184979 10.908913 10.462055 82 C 15.092310 4.897128 10.442502 83 C 14.781283 4.523327 3.598756 84 C 17.167336 10.445685 3.611512 85 C 10.093745 7.679537 1.585098 86 C 11.793798 2.047659 4.073623 87 C 10.864817 1.874878 9.913636 88 C 10.621434 7.690314 12.443982 89 H 2.426051 7.801968 2.954104 90 H 3.608126 9.162727 2.883320 91 H 2.120735 9.305554 3.880461 92 H 6.378124 3.423756 4.509615 93 H 7.736491 3.024676 3.408681 94 H 6.106561 3.395542 2.732122 95 H 2.567176 7.460473 11.102802 96 H 2.715413 7.777470 9.339049 97 H 2.569726 9.151233 10.484111 98 H 7.772207 2.423118 9.995143 99 H 6.314727 2.906595 10.920204 100 H 7.835021 3.861961 11.064055 101 H 2.384619 13.132798 10.948235 102 H 1.510193 13.324664 9.393257 103 H 3.026364 14.237510 9.687035 104 H 2.015125 11.374294 4.164315 105 H 2.221271 12.617579 2.882114 106 H 1.425570 13.047205 4.432943 107 H 7.329564 11.441347 0.731382 108 H 8.797926 10.514156 1.183781 109 H 8.364182 11.995225 2.095209 110 H 8.599294 10.470381 12.865865 111 H 7.335939 9.642019 11.893249 112 H 6.860440 10.759770 13.220960 113 H 5.800140 14.901193 11.149699 114 H 4.553810 15.646486 10.096618 115 H 5.680913 16.693642 11.013377 116 H 11.692447 17.395576 9.467854 117 H 12.972419 16.794494 10.572580 118 H 11.514412 17.612384 11.244788 119 H 11.950503 17.710578 3.030980 120 H 12.440362 15.982797 2.889554 121 H 13.365942 17.103237 3.943763 122 H 5.058047 15.470168 3.346584 123 H 6.215425 16.697736 2.717840 124 H 6.046252 16.433994 4.488879 125 H 12.769505 11.690608 0.807069 126 H 11.208383 10.870511 1.120031 127 H 12.641222 10.474828 2.123290 128 H 16.169718 15.445930 3.077001 129 H 16.964064 15.860013 4.632916 130 H 15.223783 16.225927 4.387676 131 H 17.125362 15.624513 9.542691 132 H 17.146745 13.845081 9.786131 133 H 16.551244 14.921866 11.093216 134 H 11.039030 10.812007 12.871345 135 H 10.939228 12.335003 11.925934 136 H 12.121078 12.188060 13.270867 137 H 17.627406 11.844764 10.100500 138 H 17.947789 10.316919 10.984536 139 H 16.345673 11.125595 11.132084 140 H 15.595642 4.865472 9.468319 141 H 14.417051 4.035805 10.547846 142 H 15.836494 4.900141 11.251505 143 H 14.554783 3.519850 3.981031 144 H 15.742901 4.504207 3.070066 145 H 13.979610 4.858359 2.930354 146 H 17.233385 11.534824 3.493733 147 H 17.743252 9.940237 2.824636 148 H 17.547702 10.158280 4.597140 149 H 10.093715 6.927706 0.785492 150 H 10.239165 8.676187 1.149943 151 H 9.145763 7.645301 2.133443 152 H 11.711934 2.029197 2.980493 153 H 11.564765 1.055488 4.482352 154 H 12.800775 2.351245 4.368859 155 H 10.964698 1.888808 11.005418 156 H 11.404008 1.014996 9.496731 157 H 9.809759 1.824572 9.636443 158 H 11.572248 7.875256 11.929856 159 H 10.769517 6.985276 13.273777 160 H 10.207048 8.633850 12.825522 ---------------------------------------------------------------------- Energy is -20.821897751 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.571 4.544 Dihedral: 7 39 9 40 -6.740 -5.496 Dihedral: 40 9 31 10 5.988 5.258 Dihedral: 10 31 23 28 -6.791 -5.341 Dihedral: 28 23 12 14 5.609 4.829 Dihedral: 14 12 6 13 -6.665 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 108 -18979.0043078 -0.0000547 0.001405 0.027862 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614173Ha -20.4317629Ha 1.44E-02 100.5m 1 Ef -18978.607629Ha -20.4252185Ha 1.12E-02 100.6m 2 Ef -18978.615219Ha -20.4328092Ha 2.43E-03 100.6m 3 Ef -18978.614568Ha -20.4321584Ha 1.19E-03 100.7m 4 Ef -18978.614461Ha -20.4320510Ha 7.97E-04 100.7m 5 Ef -18978.614428Ha -20.4320184Ha 5.51E-04 100.8m 6 Ef -18978.614429Ha -20.4320192Ha 9.14E-05 100.8m 7 Ef -18978.614450Ha -20.4320397Ha 3.76E-05 100.9m 8 Ef -18978.614454Ha -20.4320438Ha 1.89E-05 100.9m 9 Ef -18978.614455Ha -20.4320453Ha 1.06E-05 101.0m 10 Ef -18978.614456Ha -20.4320462Ha 6.35E-06 101.0m 11 Ef -18978.614457Ha -20.4320472Ha 2.53E-06 101.1m 12 Ef -18978.614458Ha -20.4320477Ha 1.14E-06 101.1m 13 Ef -18978.614458Ha -20.4320479Ha 6.86E-07 101.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17048Ha -4.639eV Energy of Lowest Unoccupied Molecular Orbital: -0.11240Ha -3.059eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.831613 21.201651 17.746312 0.000062 -0.000259 0.000567 df S 14.429048 22.704426 21.377692 -0.000685 0.000349 0.000217 df Au 15.854278 18.581947 8.775707 -0.000073 0.000355 -0.000492 df S 13.195744 18.981110 5.037833 -0.000425 0.000594 -0.000259 df Au 18.016788 24.299645 13.282651 -0.000183 0.000856 0.000440 df Au 21.828127 26.667293 16.284124 0.003236 0.006238 0.000399 df Au 13.659663 25.299842 10.216539 -0.005165 0.004560 -0.000364 df Au 14.641445 15.467924 13.221487 0.000253 -0.000394 0.000535 df Au 10.707849 17.569899 16.249698 -0.006441 -0.000294 0.000114 df Au 16.015549 11.222377 10.184780 -0.001153 -0.006692 0.000040 df Au 23.290237 22.504535 13.302564 -0.000040 0.000104 -0.000190 df Au 27.379517 20.332514 15.528014 -0.006319 -0.002608 0.000304 df Au 21.972802 26.892707 10.972337 -0.003822 -0.006425 -0.000391 df Au 27.019865 20.211094 10.242372 0.006234 0.001490 -0.000165 df Au 13.597828 20.931397 13.268642 0.000380 -0.000516 -0.000253 df S 9.056161 15.573264 19.984313 -0.000008 -0.000478 0.000359 df S 29.103340 18.859563 6.446666 0.000044 -0.000321 0.000193 df Au 24.000161 16.968981 13.298256 0.000045 0.000146 0.000293 df Au 21.895331 19.476569 17.737550 -0.000112 -0.000457 0.000136 df S 24.341136 20.672868 21.451137 0.000529 -0.000130 0.000835 df Au 20.147912 21.747997 8.792424 -0.000714 0.000235 -0.000200 df S 21.906057 23.863496 5.100414 -0.001077 0.000391 0.000804 df Au 24.113650 12.508568 16.288446 0.003055 -0.005040 -0.000306 df S 21.361922 31.179469 9.470993 0.000366 -0.000359 -0.000113 df S 20.927672 28.947427 20.099378 -0.000680 0.000164 -0.000251 df Au 19.794409 13.299800 13.290869 0.000567 -0.000332 0.000069 df S 26.577212 12.121259 20.075753 0.000372 0.000680 -0.000632 df Au 24.247352 12.238778 10.983966 -0.003731 0.006731 0.000114 df S 28.287475 10.615755 9.554717 -0.000381 0.000489 -0.000024 df S 31.454284 18.829093 16.991277 -0.000237 0.000371 0.000468 df Au 15.840706 10.853438 15.472725 0.001323 0.006932 0.000228 df S 12.538980 8.041527 16.913362 0.000170 0.000342 0.000077 df S 13.813506 10.182219 6.354026 -0.000418 0.000245 0.000011 df S 13.843914 27.692379 6.362445 0.000789 0.000115 0.000088 df Au 17.852136 15.974075 17.707135 -0.000315 0.000567 -0.000176 df S 17.692237 13.207911 21.381111 0.000223 -0.000256 -0.000084 df Au 20.784522 16.428473 8.805756 0.000307 -0.000417 0.000118 df S 21.788855 13.923231 5.058215 0.000450 -0.000550 -0.000823 df Au 13.421097 25.570497 15.502926 0.005361 -0.004598 0.000407 df Au 10.411913 17.651258 10.938073 0.006989 -0.000041 -0.000612 df S 7.027991 14.944272 9.437461 0.000625 0.000137 -0.000194 df S 12.655669 29.809337 17.065588 -0.000035 -0.000017 0.000443 df Au 10.759686 11.766485 18.514553 -0.000015 0.000091 -0.000171 df Au 10.398609 12.541781 7.874159 -0.000189 0.000001 0.000493 df Au 16.778491 29.430617 18.641581 0.000288 0.000190 0.000009 df Au 17.593055 29.492304 7.859534 -0.000541 -0.000010 -0.000206 df Au 29.042635 15.468386 18.574059 -0.000247 -0.000094 0.000263 df Au 28.716345 14.726833 7.968336 -0.000286 0.000362 0.000456 df Au 20.850746 10.068995 7.101929 -0.000239 -0.000579 -0.000621 df S 19.905544 6.093875 8.908810 -0.000351 0.000707 0.000372 df Au 20.911381 6.563951 13.215275 -0.000066 -0.000066 0.000313 df Au 19.810149 9.879876 19.312790 -0.000171 0.000541 0.001125 df S 22.014742 6.428523 17.513004 -0.000170 -0.000629 -0.000121 df Au 25.671452 25.013927 7.204426 0.001245 0.000681 -0.000394 df S 29.565010 26.166890 9.059773 -0.000711 -0.000205 0.000667 df Au 28.641126 26.760726 13.358936 0.000550 -0.000522 -0.001063 df Au 26.193645 24.192553 19.421695 0.000166 0.000753 0.000109 df S 28.150327 27.805005 17.658161 -0.001343 -0.000128 -0.000123 df Au 10.277785 21.692670 7.039035 -0.000343 0.000338 -0.000602 df S 7.234088 24.464872 8.777738 0.000454 -0.000005 -0.000229 df Au 7.077756 23.351953 13.074707 -0.000422 -0.000309 0.000529 df Au 10.530335 22.559344 19.211796 -0.000062 0.000283 0.000131 df S 6.462921 22.426062 17.369003 0.000355 0.000399 -0.000094 df Au 18.899690 18.902131 13.251251 0.000046 -0.000522 -0.000093 df C 5.477195 16.287723 6.638850 -0.000034 -0.000230 0.000284 df C 12.897691 6.848126 6.672128 -0.000014 0.000094 -0.000330 df C 5.617021 15.380958 19.535335 0.000011 0.000127 0.000313 df C 13.611189 6.189519 19.643245 0.000365 -0.000046 -0.000605 df C 4.722306 25.140500 18.650521 -0.000126 0.000255 0.000169 df C 4.159738 23.485185 7.491009 -0.000756 -0.000164 -0.000366 df C 15.064816 21.032775 2.964723 -0.000429 -0.001245 0.000525 df C 14.350142 19.949598 23.482660 -0.000057 0.001238 -0.000581 df C 10.544849 29.741307 19.814055 -0.000044 -0.000254 -0.000789 df C 22.472283 32.037133 19.747622 0.000043 -0.000205 0.000300 df C 23.371422 31.830875 6.720607 0.000119 -0.000273 0.000738 df C 11.397468 30.146724 6.622311 -0.000204 -0.000113 -0.000244 df C 22.901872 21.283213 2.994485 0.000257 -0.000449 -0.000107 df C 30.291990 29.348832 7.867575 0.000168 0.000861 -0.000418 df C 31.397771 27.907877 18.913088 0.001474 0.000183 0.000730 df C 21.932950 22.033464 23.541203 0.000685 -0.001166 -0.000692 df C 32.474695 20.614822 19.779488 0.000083 0.000320 -0.000420 df C 28.516892 9.257807 19.729138 -0.000018 0.000440 0.000259 df C 27.928890 8.547047 6.790794 -0.000344 -0.000300 -0.000078 df C 32.440161 19.739031 6.827706 -0.000376 -0.000159 -0.000488 df C 19.062359 14.507575 2.998648 0.001090 0.000406 0.000673 df C 22.293357 3.873320 7.699891 0.000740 -0.000823 -0.000378 df C 20.522485 3.543297 18.730075 0.000220 0.000002 -0.000071 df C 20.082722 14.536017 23.513029 -0.000740 -0.000525 -0.000488 df H 4.594577 14.741445 5.573387 -0.000210 -0.000468 -0.000075 df H 6.818081 17.318559 5.442936 0.000050 0.000237 -0.000230 df H 4.008403 17.582095 7.321869 -0.000144 0.000676 0.000484 df H 12.059059 6.474685 8.525563 0.000290 -0.000083 -0.000408 df H 14.618381 5.717399 6.442126 -0.000413 0.000405 0.000222 df H 11.535367 6.413843 5.169740 -0.000345 -0.000082 0.000076 df H 4.853657 14.091614 20.970357 -0.000420 -0.000209 0.000195 df H 5.139262 14.701724 17.640756 -0.000259 -0.000074 0.000214 df H 4.855930 17.290050 19.809237 -0.000150 -0.000063 0.000217 df H 14.679302 4.573654 18.903430 0.000519 -0.000321 -0.000199 df H 11.930380 5.510465 20.649816 -0.000322 0.000219 -0.000522 df H 14.814849 7.296381 20.914449 0.000305 -0.000428 0.000604 df H 4.510462 24.831621 20.688767 -0.000126 -0.000348 -0.000254 df H 2.858123 25.184451 17.746916 0.000271 0.000161 0.000217 df H 5.721388 26.912712 18.298332 0.000069 -0.000499 0.000117 df H 3.803881 21.488692 7.877649 0.000647 0.000069 0.000126 df H 4.196291 23.829867 5.447128 0.000147 0.000511 0.000108 df H 2.692872 24.652964 8.376525 -0.000371 -0.000212 -0.000295 df H 13.855631 21.648874 1.397066 -0.000180 -0.000343 -0.000036 df H 16.632307 19.889165 2.231663 0.000543 -0.000115 -0.000394 df H 15.816606 22.674004 3.976934 0.000531 -0.000062 0.000037 df H 16.244744 19.761873 24.310443 0.000907 -0.000238 0.000297 df H 13.859109 18.215598 22.462292 0.000208 -0.000575 -0.000144 df H 12.962013 20.313915 24.982233 -0.000466 0.000296 0.000506 df H 10.957218 28.150750 21.073883 -0.000193 -0.000017 0.000210 df H 8.607841 29.577664 19.097297 -0.000310 -0.000245 0.000071 df H 10.757866 31.539010 20.826075 -0.000030 0.000060 -0.000494 df H 22.090456 32.859429 17.887476 -0.000032 -0.000105 0.000172 df H 24.511073 31.733461 19.972883 0.000140 0.000249 0.000115 df H 21.759534 33.287948 21.241209 -0.000123 0.000445 0.000113 df H 22.565797 33.454285 5.712496 -0.000119 0.000128 0.000435 df H 23.513170 30.194628 5.457957 0.000239 -0.000008 -0.000425 df H 25.251953 32.330178 7.435743 0.000590 -0.000027 0.000131 df H 9.560976 29.233404 6.321378 -0.000329 0.000571 -0.000035 df H 11.750445 31.554886 5.141148 0.000002 0.000246 -0.000048 df H 11.429283 31.047642 8.483702 -0.000185 -0.000032 -0.000188 df H 24.127056 22.076063 1.519262 0.000086 -0.000152 -0.000854 df H 21.184027 20.516644 2.127041 0.000589 0.000175 0.000089 df H 23.897585 19.789912 4.020872 -0.000219 0.000308 -0.000581 df H 30.549918 29.203857 5.815413 0.000187 -0.000369 -0.000052 df H 32.055745 29.973110 8.759612 -0.000316 -0.000083 -0.000079 df H 28.767268 30.672735 8.302682 -0.000131 -0.000355 -0.000171 df H 32.363900 29.519606 18.032736 0.000409 0.000363 0.000017 df H 32.403991 26.155441 18.487195 -0.000531 -0.000349 -0.000073 df H 31.280892 28.188358 20.964818 0.000145 0.000312 0.000365 df H 20.848235 20.449686 24.328582 -0.000453 -0.000544 0.000316 df H 20.662336 23.316720 22.527679 -0.000534 0.000221 0.000170 df H 22.895952 23.052431 25.068701 0.000212 0.000002 -0.000263 df H 33.325394 22.375503 19.095413 -0.000421 0.000179 -0.000647 df H 33.902208 19.486228 20.774666 -0.000114 -0.000312 -0.000262 df H 30.885761 21.038017 21.037121 -0.000140 -0.000297 -0.000083 df H 29.471797 9.203770 17.891083 0.001002 -0.000130 -0.000565 df H 27.241960 7.629368 19.918106 -0.000673 -0.000656 0.000323 df H 29.919579 9.258264 21.260240 0.000822 0.000050 0.000608 df H 27.508299 6.647713 7.507236 -0.000382 -0.000316 0.000362 df H 29.745943 8.522116 5.793233 0.000134 0.000406 0.000966 df H 26.413057 9.175157 5.527497 -0.000151 -0.000418 -0.000655 df H 32.560229 21.796573 6.603782 -0.000021 -0.000123 0.000191 df H 33.530546 18.783024 5.343569 0.000455 -0.000440 -0.000150 df H 33.154267 19.200274 8.692717 0.000124 0.000311 -0.000224 df H 19.056481 13.078478 1.495342 0.000147 -0.000073 0.000014 df H 19.330118 16.388355 2.167148 -0.000152 0.000297 -0.000154 df H 17.274447 14.451200 4.040975 -0.000402 0.000412 -0.000068 df H 22.146610 3.840539 5.633058 0.000196 0.000037 0.000316 df H 21.861323 1.995993 8.467956 -0.000021 -0.000137 -0.000373 df H 24.194976 4.448912 8.263400 -0.000491 0.000147 -0.000206 df H 20.701051 3.570018 20.794169 -0.000221 0.000307 -0.000494 df H 21.548135 1.919696 17.947777 0.000088 -0.000166 -0.000017 df H 18.530200 3.447806 18.198069 0.000690 0.000176 0.000507 df H 21.878929 14.881221 22.541231 0.000682 0.000114 -0.000231 df H 20.363169 13.203192 25.079754 -0.000066 -0.000630 0.000446 df H 19.310646 16.322058 24.236477 -0.000689 0.000857 0.000175 df binding energy -20.8219222Ha -566.59357eV -13066.214kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.3877976Ha Electrostatic = -2.6919238Ha Exchange-correlation = 7.3417512Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3898743Ha ===================== Total DFT-D energy = -18979.0043322Ha Total Energy Binding E Time Iter Ef -18979.004332Ha -20.8219222Ha 101.4m 15 Df binding energy extrapolated to T=0K -20.8219222 Ha -566.59357 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 109 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.906906 11.219431 9.390944 2 S 7.635523 12.014665 11.312587 3 Au 8.389722 9.833143 4.643904 4 S 6.982887 10.044371 2.665906 5 Au 9.534073 12.858818 7.028876 6 Au 11.550948 14.111724 8.617187 7 Au 7.228382 13.388100 5.406360 8 Au 7.747919 8.185273 6.996509 9 Au 5.666350 9.297590 8.598970 10 Au 8.475064 5.938626 5.389553 11 Au 12.324663 11.908887 7.039414 12 Au 14.488616 10.759503 8.217071 13 Au 11.627506 14.231008 5.806311 14 Au 14.298297 10.695250 5.420030 15 Au 7.195661 11.076418 7.021463 16 S 4.792314 8.241017 10.575243 17 S 15.400824 9.980051 3.411429 18 Au 12.700338 8.979598 7.037134 19 Au 11.586510 10.306556 9.386307 20 S 12.880774 10.939611 11.351453 21 Au 10.661816 11.508545 4.652750 22 S 11.592186 12.628018 2.699023 23 Au 12.760394 6.619249 8.619475 24 S 11.304242 16.499465 5.011834 25 S 11.074447 15.318319 10.636133 26 Au 10.474750 7.037951 7.033225 27 S 14.064055 6.414294 10.623631 28 Au 12.831146 6.476482 5.812464 29 S 14.969087 5.617616 5.056138 30 S 16.644891 9.963927 8.991397 31 Au 8.382541 5.743392 8.187813 32 S 6.635343 4.255393 8.950166 33 S 7.309792 5.388198 3.362406 34 S 7.325884 14.654176 3.366861 35 Au 9.446944 8.453116 9.370212 36 S 9.362329 6.989326 11.314397 37 Au 10.998695 8.693573 4.659806 38 S 11.530166 7.367857 2.676692 39 Au 7.102139 13.531324 8.203795 40 Au 5.509747 9.340644 5.788179 41 S 3.719053 7.908168 4.994089 42 S 6.697091 15.774422 9.030720 43 Au 5.693781 6.226556 9.797479 44 Au 5.502707 6.636824 4.166825 45 Au 8.878795 15.574012 9.864700 46 Au 9.309844 15.606655 4.159087 47 Au 15.368701 8.185518 9.828969 48 Au 15.196035 7.793104 4.216662 49 Au 11.033740 5.328283 3.758179 50 S 10.533560 3.224740 4.714339 51 Au 11.065826 3.473493 6.993222 52 Au 10.483080 5.228205 10.219888 53 S 11.649700 3.401828 9.267483 54 Au 13.584747 13.236800 3.812418 55 S 15.645130 13.846922 4.794225 56 Au 15.156231 14.161166 7.069244 57 Au 13.861080 12.802148 10.277518 58 S 14.896511 14.713775 9.344296 59 Au 5.438770 11.479266 3.724897 60 S 3.828115 12.946253 4.644979 61 Au 3.745387 12.357321 6.918837 62 Au 5.572413 11.937891 10.166445 63 S 3.420031 11.867361 9.191281 64 Au 10.001285 10.002577 7.012260 65 C 2.898407 8.619092 3.513128 66 C 6.825164 3.623872 3.530738 67 C 2.972400 8.139252 10.337654 68 C 7.202731 3.275353 10.394757 69 C 2.498937 13.303779 9.869431 70 C 2.201239 12.427824 3.964071 71 C 7.971957 11.130065 1.568864 72 C 7.593768 10.556873 12.426489 73 C 5.580094 15.738422 10.485147 74 C 11.891820 16.953321 10.449992 75 C 12.367624 16.844174 3.556392 76 C 6.031280 15.952959 3.504376 77 C 12.119149 11.262591 1.584613 78 C 16.029831 15.530733 4.163342 79 C 16.614985 14.768213 10.008375 80 C 11.606418 11.659607 12.457468 81 C 17.184868 10.908894 10.466855 82 C 15.090489 4.899021 10.440210 83 C 14.779332 4.522903 3.593533 84 C 17.166594 10.445446 3.613066 85 C 10.087366 7.677078 1.586816 86 C 11.797136 2.049673 4.074607 87 C 10.860031 1.875032 9.911529 88 C 10.627319 7.692129 12.442559 89 H 2.431345 7.800837 2.949309 90 H 3.607973 9.164587 2.880278 91 H 2.121156 9.304044 3.874566 92 H 6.381379 3.426256 4.511534 93 H 7.735714 3.025517 3.409026 94 H 6.104253 3.394059 2.735708 95 H 2.568445 7.456961 11.097035 96 H 2.719580 7.779817 9.335086 97 H 2.569647 9.149501 10.482597 98 H 7.767952 2.420273 10.003264 99 H 6.313285 2.916012 10.927412 100 H 7.839681 3.861079 11.067450 101 H 2.386834 13.140328 10.948024 102 H 1.512453 13.327037 9.391263 103 H 3.027628 14.241594 9.683060 104 H 2.012927 11.371326 4.168672 105 H 2.220582 12.610223 2.882496 106 H 1.425007 13.045787 4.432666 107 H 7.332084 11.456091 0.739295 108 H 8.801438 10.524893 1.180945 109 H 8.369787 11.998566 2.104503 110 H 8.596348 10.457533 12.864532 111 H 7.333925 9.639279 11.886533 112 H 6.859202 10.749661 13.220028 113 H 5.798310 14.896735 11.151819 114 H 4.555073 15.651826 10.105854 115 H 5.692817 16.689726 11.020684 116 H 11.689766 17.388461 9.465645 117 H 12.970701 16.792624 10.569195 118 H 11.514650 17.615224 11.240364 119 H 11.941306 17.703245 3.022923 120 H 12.442634 15.978309 2.888227 121 H 13.362758 17.108393 3.934826 122 H 5.059451 15.469651 3.345129 123 H 6.218068 16.698126 2.720578 124 H 6.048116 16.429705 4.489382 125 H 12.767488 11.682149 0.803959 126 H 11.210104 10.856940 1.125581 127 H 12.646058 10.472370 2.127754 128 H 16.166320 15.454016 3.077384 129 H 16.963169 15.861087 4.635387 130 H 15.222983 16.231312 4.393590 131 H 17.126238 15.621103 9.542513 132 H 17.147454 13.840864 9.783002 133 H 16.553135 14.916637 11.094104 134 H 11.032411 10.821508 12.874131 135 H 10.934037 12.338677 11.921134 136 H 12.116016 12.198821 13.265785 137 H 17.635039 11.840606 10.104857 138 H 17.940276 10.311668 10.993480 139 H 16.344041 11.132839 11.132365 140 H 15.595803 4.870425 9.467553 141 H 14.415824 4.037288 10.540208 142 H 15.832759 4.899262 11.250435 143 H 14.556765 3.517818 3.972658 144 H 15.740875 4.509709 3.065647 145 H 13.977188 4.855284 2.925025 146 H 17.230131 11.534250 3.494571 147 H 17.743601 9.939548 2.827695 148 H 17.544483 10.160347 4.599988 149 H 10.084256 6.920833 0.791301 150 H 10.229058 8.672344 1.146805 151 H 9.141243 7.647246 2.138392 152 H 11.719481 2.032326 2.980886 153 H 11.568514 1.056234 4.481050 154 H 12.803430 2.354263 4.372803 155 H 10.954524 1.889172 11.003800 156 H 11.402782 1.015860 9.497555 157 H 9.805759 1.824500 9.630004 158 H 11.577831 7.874803 11.928306 159 H 10.775725 6.986828 13.271634 160 H 10.218754 8.637261 12.825391 ---------------------------------------------------------------------- Energy is -20.821922172 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.453 4.544 Dihedral: 7 39 9 40 -6.703 -5.496 Dihedral: 40 9 31 10 5.933 5.258 Dihedral: 10 31 23 28 -6.692 -5.341 Dihedral: 28 23 12 14 5.542 4.829 Dihedral: 14 12 6 13 -6.581 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 109 -18979.0043322 -0.0000244 0.001474 0.029708 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614123Ha -20.4317130Ha 1.44E-02 101.5m 1 Ef -18978.607521Ha -20.4251114Ha 1.12E-02 101.5m 2 Ef -18978.615119Ha -20.4327091Ha 2.43E-03 101.6m 3 Ef -18978.614468Ha -20.4320584Ha 1.19E-03 101.6m 4 Ef -18978.614362Ha -20.4319515Ha 7.94E-04 101.7m 5 Ef -18978.614330Ha -20.4319197Ha 5.56E-04 101.7m 6 Ef -18978.614330Ha -20.4319195Ha 9.12E-05 101.8m 7 Ef -18978.614350Ha -20.4319400Ha 3.75E-05 101.8m 8 Ef -18978.614354Ha -20.4319440Ha 1.89E-05 101.9m 9 Ef -18978.614355Ha -20.4319454Ha 1.06E-05 101.9m 10 Ef -18978.614356Ha -20.4319464Ha 6.23E-06 102.0m 11 Ef -18978.614357Ha -20.4319474Ha 2.52E-06 102.0m 12 Ef -18978.614358Ha -20.4319479Ha 1.12E-06 102.0m 13 Ef -18978.614358Ha -20.4319481Ha 6.78E-07 102.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17050Ha -4.640eV Energy of Lowest Unoccupied Molecular Orbital: -0.11245Ha -3.060eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.831414 21.203803 17.748324 -0.000006 -0.000085 0.000699 df S 14.429676 22.697907 21.384011 -0.000673 0.000509 -0.000022 df Au 15.859742 18.585055 8.775766 0.000289 0.000386 -0.000123 df S 13.200677 18.988418 5.033730 -0.000819 0.000367 -0.000249 df Au 18.016935 24.301932 13.286021 -0.000266 0.000931 0.000477 df Au 21.828854 26.665731 16.289568 0.003309 0.006267 0.000471 df Au 13.660386 25.296456 10.215839 -0.005187 0.004512 -0.000365 df Au 14.643811 15.465445 13.216447 0.000158 -0.000236 0.000292 df Au 10.710460 17.572402 16.245445 -0.006408 -0.000147 -0.000093 df Au 16.017056 11.219650 10.180614 -0.001268 -0.006785 -0.000351 df Au 23.291875 22.505117 13.303529 0.000007 0.000214 -0.000361 df Au 27.377156 20.329446 15.532242 -0.006515 -0.002598 0.000184 df Au 21.975699 26.888009 10.973589 -0.003741 -0.006984 -0.000277 df Au 27.020552 20.213776 10.246224 0.006165 0.001553 0.000065 df Au 13.604511 20.927232 13.264943 0.000473 -0.000527 -0.000328 df S 9.059958 15.576202 19.984901 0.000335 -0.000526 0.000657 df S 29.099581 18.858540 6.447248 -0.000378 -0.000354 -0.000076 df Au 24.000472 16.969249 13.297565 0.000086 0.000172 0.000179 df Au 21.896039 19.478795 17.737556 -0.000088 -0.000454 0.000175 df S 24.333394 20.679494 21.455988 0.000671 -0.000125 0.000719 df Au 20.150429 21.752150 8.792357 -0.000729 0.000254 -0.000273 df S 21.908535 23.858275 5.096767 -0.000945 0.000704 0.001307 df Au 24.113922 12.507286 16.288021 0.003224 -0.005151 0.000096 df S 21.364010 31.178802 9.466461 0.000200 -0.000064 -0.000105 df S 20.925066 28.943940 20.107686 -0.000801 -0.000049 -0.000094 df Au 19.795742 13.297067 13.287616 0.000691 -0.000403 -0.000037 df S 26.570860 12.121874 20.075275 0.000038 0.000686 -0.000741 df Au 24.247884 12.245531 10.977835 -0.003774 0.006890 0.000027 df S 28.282351 10.609163 9.548091 -0.000417 0.000253 -0.000124 df S 31.456138 18.831412 16.996680 -0.000008 0.000450 0.000167 df Au 15.844880 10.850272 15.472782 0.001375 0.006812 0.000385 df S 12.542850 8.041700 16.920853 0.000025 0.000411 0.000016 df S 13.817121 10.182646 6.351873 0.000041 0.000359 0.000210 df S 13.846980 27.688552 6.361108 0.000952 0.000010 0.000100 df Au 17.856500 15.974344 17.708333 -0.000261 0.000410 0.000173 df S 17.698764 13.215562 21.383516 0.000123 -0.000227 -0.000375 df Au 20.784605 16.431600 8.806339 0.000149 -0.000192 0.000398 df S 21.782408 13.924095 5.055286 0.000768 -0.000671 -0.000630 df Au 13.417346 25.561923 15.503236 0.005399 -0.004944 0.000272 df Au 10.416464 17.650386 10.933078 0.007041 -0.000069 -0.000597 df S 7.028952 14.948104 9.432497 0.000522 0.000269 -0.000153 df S 12.653932 29.804220 17.070109 -0.000034 0.000259 0.000334 df Au 10.766399 11.769743 18.517618 0.000002 0.000067 -0.000195 df Au 10.400334 12.543576 7.870407 -0.000267 -0.000032 0.000496 df Au 16.777307 29.424142 18.645540 0.000345 0.000211 0.000053 df Au 17.595287 29.487912 7.859584 -0.000567 -0.000016 -0.000215 df Au 29.039431 15.471280 18.579975 -0.000244 -0.000179 0.000383 df Au 28.712610 14.724787 7.967223 -0.000273 0.000454 0.000475 df Au 20.851601 10.068332 7.101407 -0.000120 -0.000647 -0.000594 df S 19.906869 6.092245 8.908083 -0.000500 0.000583 0.000307 df Au 20.912141 6.563032 13.215772 -0.000012 -0.000144 0.000303 df Au 19.808056 9.880598 19.315884 -0.000213 0.000446 0.001089 df S 22.010528 6.428685 17.515918 -0.000019 -0.000496 -0.000039 df Au 25.670424 25.018843 7.197908 0.001223 0.000889 -0.000439 df S 29.561227 26.169558 9.055254 -0.000849 -0.000795 0.000530 df Au 28.643636 26.762740 13.358864 0.000628 -0.000414 -0.000771 df Au 26.190925 24.193910 19.422375 0.000136 0.000533 0.000197 df S 28.153039 27.806484 17.657405 -0.001197 0.000254 -0.000283 df Au 10.277723 21.694122 7.038574 -0.000437 0.000364 -0.000533 df S 7.230146 24.462789 8.776319 0.000345 0.000119 -0.000443 df Au 7.072860 23.352253 13.074894 -0.000570 -0.000293 0.000394 df Au 10.530846 22.560316 19.216493 -0.000050 0.000354 0.000112 df S 6.463189 22.430188 17.373317 0.000233 0.000348 0.000141 df Au 18.901461 18.900905 13.248727 0.000029 -0.000724 -0.000501 df C 5.480205 16.288136 6.631470 -0.000221 -0.000030 0.000082 df C 12.896901 6.849310 6.673118 -0.000209 0.000024 -0.000417 df C 5.619093 15.379320 19.530739 -0.000507 -0.000034 0.000365 df C 13.612118 6.191421 19.654564 0.000353 -0.000164 -0.000319 df C 4.726092 25.148769 18.648660 -0.000010 -0.000090 0.000088 df C 4.157554 23.478112 7.493103 -0.000394 0.000047 -0.000196 df C 15.074590 21.049507 2.969160 -0.000043 -0.000794 0.000115 df C 14.347776 19.934645 23.481019 0.000080 0.000657 -0.000094 df C 10.549702 29.739209 19.825169 -0.000090 -0.000156 -0.000465 df C 22.469252 32.034300 19.745951 0.000122 0.000150 0.000418 df C 23.367511 31.827460 6.709678 0.000210 -0.000150 0.000369 df C 11.400440 30.144310 6.621652 -0.000358 0.000153 -0.000293 df C 22.904002 21.269629 2.995932 0.000276 -0.000139 -0.000551 df C 30.287459 29.356722 7.870552 0.000140 0.000545 -0.000407 df C 31.399548 27.900001 18.912406 0.000948 0.000234 0.000620 df C 21.921102 22.046567 23.539850 0.000354 -0.000867 -0.000379 df C 32.474274 20.615181 19.788711 0.000111 0.000371 -0.000085 df C 28.514387 9.260627 19.725064 0.000227 -0.000079 0.000080 df C 27.925578 8.546115 6.781090 -0.000477 -0.000367 -0.000035 df C 32.439365 19.738507 6.830650 0.000431 -0.000090 -0.000438 df C 19.048039 14.503946 2.999813 0.000735 0.000220 0.000293 df C 22.300075 3.877542 7.702224 0.000149 -0.000429 -0.000110 df C 20.512570 3.543017 18.726577 0.000392 0.000025 -0.000235 df C 20.095087 14.541039 23.512410 -0.000429 -0.000135 -0.000148 df H 4.603662 14.740847 5.564784 0.000023 -0.000164 0.000085 df H 6.818528 17.321278 5.437516 -0.000429 -0.000005 0.000054 df H 4.009553 17.579673 7.310566 0.000312 0.000398 0.000255 df H 12.064503 6.478968 8.529587 0.000378 -0.000039 -0.000520 df H 14.616695 5.718236 6.440634 -0.000459 0.000526 0.000278 df H 11.529819 6.411859 5.176295 -0.000345 -0.000223 0.000172 df H 4.855775 14.084209 20.959564 -0.000355 -0.000130 0.000009 df H 5.146316 14.706325 17.633367 -0.000243 0.000041 0.000390 df H 4.855793 17.286719 19.807889 -0.000100 -0.000144 0.000112 df H 14.670802 4.567894 18.918523 0.000604 -0.000273 -0.000115 df H 11.928695 5.526715 20.664954 -0.000209 0.000391 -0.000671 df H 14.824159 7.294541 20.919972 0.000234 -0.000643 0.000499 df H 4.513981 24.846251 20.688516 -0.000096 -0.000343 -0.000034 df H 2.862302 25.191208 17.743221 0.000202 0.000144 0.000042 df H 5.724679 26.921553 18.292136 0.000110 -0.000168 0.000106 df H 3.799230 21.482089 7.884115 0.000488 -0.000167 0.000075 df H 4.193321 23.815992 5.447736 0.000166 0.000420 -0.000010 df H 2.690817 24.648509 8.376244 -0.000416 -0.000153 -0.000178 df H 13.862892 21.678582 1.409833 -0.000120 -0.000404 0.000233 df H 16.638302 19.907444 2.226004 0.000572 -0.000044 -0.000409 df H 15.830344 22.680676 3.992879 0.000441 -0.000322 -0.000029 df H 16.239532 19.738163 24.308000 0.000206 -0.000339 0.000108 df H 13.855866 18.208695 22.451873 0.000449 0.000028 0.000103 df H 12.961120 20.293878 24.981243 -0.000081 0.000174 0.000243 df H 10.953686 28.141691 21.077583 -0.000414 0.000158 0.000071 df H 8.609955 29.587880 19.114219 -0.000160 -0.000403 0.000170 df H 10.778775 31.531434 20.841790 0.000032 -0.000095 -0.000603 df H 22.086532 32.847816 17.883074 0.000051 -0.000243 0.000448 df H 24.507553 31.730285 19.968303 -0.000094 0.000245 -0.000025 df H 21.758688 33.292887 21.232852 -0.000024 0.000406 -0.000160 df H 22.549940 33.440493 5.695706 -0.000111 -0.000007 0.000609 df H 23.518277 30.185844 5.456013 0.000333 0.000144 -0.000255 df H 25.246068 32.340206 7.419150 0.000481 -0.000184 0.000029 df H 9.564139 29.232190 6.316951 -0.000295 0.000565 -0.000033 df H 11.755912 31.556562 5.145947 -0.000044 0.000188 0.000178 df H 11.431769 31.040340 8.484636 -0.000114 -0.000119 -0.000408 df H 24.122188 22.061107 1.513342 0.000236 -0.000014 -0.000975 df H 21.185544 20.489250 2.138360 0.000202 -0.000226 -0.000092 df H 23.908312 19.783051 4.027596 -0.000025 -0.000203 -0.000236 df H 30.543758 29.220013 5.816326 0.000246 -0.000284 -0.000490 df H 32.052992 29.977282 8.764147 -0.000038 0.000043 0.000122 df H 28.764451 30.683071 8.312356 -0.000441 0.000145 -0.000072 df H 32.367322 29.511407 18.032486 0.000399 0.000391 -0.000115 df H 32.406380 26.147195 18.482650 -0.000170 -0.000664 -0.000181 df H 31.285577 28.178621 20.965627 0.000174 0.000372 0.000726 df H 20.837228 20.466234 24.334327 -0.000481 -0.000396 0.000266 df H 20.650001 23.321597 22.518842 -0.000365 -0.000034 0.000297 df H 22.883348 23.073608 25.061188 0.000187 -0.000162 -0.000486 df H 33.339836 22.368471 19.104361 -0.000425 0.000131 -0.000679 df H 33.888453 19.478146 20.792291 -0.000232 -0.000297 -0.000362 df H 30.881993 21.052599 21.037100 -0.000045 -0.000267 -0.000088 df H 29.473104 9.213199 17.891009 0.000688 -0.000165 0.000055 df H 27.241174 7.632371 19.903537 -0.000218 -0.000072 0.000201 df H 29.911811 9.256657 21.258772 0.000494 0.000005 0.000226 df H 27.511392 6.644067 7.491429 -0.000353 -0.000071 0.000185 df H 29.741840 8.530324 5.783684 -0.000125 0.000508 0.001151 df H 26.408958 9.170393 5.518225 0.000124 -0.000663 -0.000566 df H 32.554800 21.795277 6.603108 -0.000206 -0.000306 0.000209 df H 33.531198 18.780794 5.349610 0.000344 -0.000342 -0.000037 df H 33.148289 19.203950 8.698193 0.000009 0.000355 -0.000337 df H 19.035187 13.067075 1.504339 0.000170 -0.000070 0.000092 df H 19.312744 16.381827 2.160255 -0.000360 0.000431 -0.000107 df H 17.265276 14.457139 4.050063 -0.000214 0.000593 -0.000162 df H 22.162836 3.847073 5.633512 0.000279 -0.000041 -0.000085 df H 21.868378 1.996891 8.464712 -0.000065 -0.000411 -0.000285 df H 24.201588 4.452822 8.272487 0.000056 0.000244 -0.000155 df H 20.680173 3.570476 20.792290 -0.000156 0.000286 -0.000260 df H 21.546225 1.920614 17.951290 0.000282 -0.000221 -0.000027 df H 18.521618 3.446160 18.184264 0.000158 0.000188 0.000434 df H 21.889320 14.881753 22.539902 0.000072 0.000070 0.000208 df H 20.375322 13.208768 25.077665 -0.000073 -0.000291 0.000050 df H 19.332711 16.328717 24.236470 -0.000243 0.000353 -0.000002 df binding energy -20.8219825Ha -566.59521eV -13066.252kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.4153263Ha Electrostatic = -2.6634119Ha Exchange-correlation = 7.3408678Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3900344Ha ===================== Total DFT-D energy = -18979.0043925Ha Total Energy Binding E Time Iter Ef -18979.004393Ha -20.8219825Ha 102.3m 15 Df binding energy extrapolated to T=0K -20.8219825 Ha -566.59521 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 110 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.906801 11.220569 9.392009 2 S 7.635856 12.011215 11.315931 3 Au 8.392614 9.834787 4.643935 4 S 6.985497 10.048238 2.663735 5 Au 9.534152 12.860028 7.030660 6 Au 11.551332 14.110897 8.620068 7 Au 7.228765 13.386308 5.405989 8 Au 7.749171 8.183961 6.993843 9 Au 5.667731 9.298915 8.596719 10 Au 8.475861 5.937183 5.387349 11 Au 12.325529 11.909195 7.039924 12 Au 14.487367 10.757880 8.219308 13 Au 11.629039 14.228521 5.806973 14 Au 14.298660 10.696670 5.422068 15 Au 7.199197 11.074214 7.019505 16 S 4.794323 8.242571 10.575554 17 S 15.398835 9.979510 3.411737 18 Au 12.700503 8.979740 7.036768 19 Au 11.586885 10.307734 9.386310 20 S 12.876677 10.943117 11.354020 21 Au 10.663148 11.510742 4.652715 22 S 11.593498 12.625255 2.697093 23 Au 12.760538 6.618571 8.619249 24 S 11.305347 16.499112 5.009435 25 S 11.073068 15.316474 10.640529 26 Au 10.475456 7.036505 7.031504 27 S 14.060694 6.414620 10.623378 28 Au 12.831428 6.480056 5.809220 29 S 14.966375 5.614127 5.052632 30 S 16.645872 9.965154 8.994255 31 Au 8.384749 5.741717 8.187844 32 S 6.637390 4.255484 8.954130 33 S 7.311706 5.388424 3.361267 34 S 7.327506 14.652151 3.366153 35 Au 9.449253 8.453259 9.370847 36 S 9.365783 6.993374 11.315669 37 Au 10.998739 8.695228 4.660114 38 S 11.526754 7.368314 2.675142 39 Au 7.100154 13.526787 8.203959 40 Au 5.512155 9.340182 5.785535 41 S 3.719561 7.910196 4.991462 42 S 6.696173 15.771714 9.033113 43 Au 5.697333 6.228280 9.799101 44 Au 5.503620 6.637775 4.164840 45 Au 8.878168 15.570585 9.866795 46 Au 9.311025 15.604331 4.159113 47 Au 15.367005 8.187049 9.832099 48 Au 15.194059 7.792022 4.216073 49 Au 11.034192 5.327932 3.757903 50 S 10.534261 3.223877 4.713954 51 Au 11.066229 3.473007 6.993486 52 Au 10.481972 5.228587 10.221526 53 S 11.647470 3.401913 9.269025 54 Au 13.584203 13.239402 3.808969 55 S 15.643128 13.848334 4.791834 56 Au 15.157559 14.162232 7.069206 57 Au 13.859640 12.802866 10.277878 58 S 14.897947 14.714557 9.343896 59 Au 5.438737 11.480035 3.724653 60 S 3.826028 12.945150 4.644228 61 Au 3.742796 12.357480 6.918936 62 Au 5.572684 11.938405 10.168930 63 S 3.420172 11.869545 9.193564 64 Au 10.002223 10.001928 7.010925 65 C 2.900000 8.619310 3.509223 66 C 6.824746 3.624499 3.531262 67 C 2.973496 8.138386 10.335222 68 C 7.203223 3.276359 10.400747 69 C 2.500940 13.308155 9.868446 70 C 2.200083 12.424082 3.965179 71 C 7.977130 11.138919 1.571212 72 C 7.592516 10.548960 12.425620 73 C 5.582662 15.737311 10.491028 74 C 11.890216 16.951822 10.449107 75 C 12.365554 16.842366 3.550609 76 C 6.032853 15.951682 3.504027 77 C 12.120276 11.255403 1.585379 78 C 16.027433 15.534908 4.164917 79 C 16.615925 14.764045 10.008014 80 C 11.600148 11.666541 12.456752 81 C 17.184646 10.909084 10.471735 82 C 15.089164 4.900513 10.438054 83 C 14.777580 4.522409 3.588398 84 C 17.166173 10.445168 3.614624 85 C 10.079788 7.675158 1.587433 86 C 11.800692 2.051907 4.075842 87 C 10.854784 1.874884 9.909678 88 C 10.633862 7.694787 12.442232 89 H 2.436153 7.800520 2.944757 90 H 3.608210 9.166025 2.877410 91 H 2.121764 9.302762 3.868585 92 H 6.384260 3.428522 4.513663 93 H 7.734822 3.025960 3.408237 94 H 6.101317 3.393010 2.739178 95 H 2.569566 7.453042 11.091324 96 H 2.723313 7.782252 9.331176 97 H 2.569575 9.147737 10.481883 98 H 7.763454 2.417225 10.011251 99 H 6.312394 2.924612 10.935423 100 H 7.844607 3.860105 11.070372 101 H 2.388696 13.148070 10.947891 102 H 1.514665 13.330613 9.389308 103 H 3.029370 14.246272 9.679782 104 H 2.010466 11.367832 4.172094 105 H 2.219010 12.602880 2.882818 106 H 1.423919 13.043429 4.432518 107 H 7.335927 11.471812 0.746051 108 H 8.804610 10.534565 1.177950 109 H 8.377057 12.002097 2.112941 110 H 8.593590 10.444986 12.863240 111 H 7.332209 9.635627 11.881019 112 H 6.858729 10.739058 13.219505 113 H 5.796441 14.891941 11.153777 114 H 4.556192 15.657232 10.114809 115 H 5.703882 16.685716 11.029000 116 H 11.687689 17.382316 9.463315 117 H 12.968839 16.790944 10.566771 118 H 11.514202 17.617837 11.235941 119 H 11.932914 17.695947 3.014038 120 H 12.445336 15.973660 2.887198 121 H 13.359644 17.113700 3.926045 122 H 5.061124 15.469009 3.342787 123 H 6.220961 16.699013 2.723118 124 H 6.049432 16.425840 4.489876 125 H 12.764912 11.674235 0.800826 126 H 11.210907 10.842444 1.131571 127 H 12.651734 10.468740 2.131312 128 H 16.163060 15.462565 3.077867 129 H 16.961713 15.863294 4.637787 130 H 15.221492 16.236782 4.398709 131 H 17.128049 15.616764 9.542381 132 H 17.148718 13.836500 9.780597 133 H 16.555614 14.911484 11.094532 134 H 11.026586 10.830265 12.877172 135 H 10.927510 12.341258 11.916458 136 H 12.109346 12.210028 13.261809 137 H 17.642681 11.836885 10.109593 138 H 17.932997 10.307391 11.002806 139 H 16.342047 11.140556 11.132354 140 H 15.596495 4.875415 9.467514 141 H 14.415408 4.038877 10.532498 142 H 15.828649 4.898412 11.249658 143 H 14.558402 3.515889 3.964294 144 H 15.738704 4.514053 3.060594 145 H 13.975019 4.852763 2.920119 146 H 17.227258 11.533564 3.494214 147 H 17.743946 9.938368 2.830892 148 H 17.541319 10.162292 4.602885 149 H 10.072987 6.914798 0.796062 150 H 10.219864 8.668889 1.143158 151 H 9.136391 7.650389 2.143201 152 H 11.728067 2.035783 2.981126 153 H 11.572247 1.056709 4.479333 154 H 12.806929 2.356332 4.377612 155 H 10.943476 1.889415 11.002806 156 H 11.401771 1.016345 9.499414 157 H 9.801218 1.823629 9.622698 158 H 11.583329 7.875084 11.927602 159 H 10.782156 6.989779 13.270529 160 H 10.230430 8.640785 12.825388 ---------------------------------------------------------------------- Energy is -20.821982500 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.365 4.544 Dihedral: 7 39 9 40 -6.698 -5.496 Dihedral: 40 9 31 10 5.915 5.258 Dihedral: 10 31 23 28 -6.611 -5.341 Dihedral: 28 23 12 14 5.503 4.829 Dihedral: 14 12 6 13 -6.509 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 110 -18979.0043925 -0.0000603 0.001360 0.029019 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614173Ha -20.4317632Ha 1.44E-02 102.4m 1 Ef -18978.607538Ha -20.4251284Ha 1.12E-02 102.5m 2 Ef -18978.615142Ha -20.4327323Ha 2.43E-03 102.5m 3 Ef -18978.614488Ha -20.4320782Ha 1.18E-03 102.6m 4 Ef -18978.614381Ha -20.4319714Ha 7.90E-04 102.6m 5 Ef -18978.614350Ha -20.4319404Ha 5.60E-04 102.7m 6 Ef -18978.614350Ha -20.4319396Ha 9.11E-05 102.7m 7 Ef -18978.614370Ha -20.4319602Ha 3.75E-05 102.7m 8 Ef -18978.614374Ha -20.4319641Ha 1.88E-05 102.8m 9 Ef -18978.614376Ha -20.4319656Ha 1.05E-05 102.8m 10 Ef -18978.614377Ha -20.4319666Ha 6.10E-06 102.9m 11 Ef -18978.614378Ha -20.4319676Ha 2.50E-06 102.9m 12 Ef -18978.614378Ha -20.4319682Ha 1.11E-06 103.0m 13 Ef -18978.614378Ha -20.4319683Ha 6.72E-07 103.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17049Ha -4.639eV Energy of Lowest Unoccupied Molecular Orbital: -0.11249Ha -3.061eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.831103 21.206455 17.749387 -0.000051 0.000113 0.000746 df S 14.430895 22.690717 21.390529 -0.000555 0.000654 -0.000190 df Au 15.864701 18.587388 8.775626 0.000567 0.000357 0.000170 df S 13.206604 18.995421 5.029790 -0.001075 0.000026 -0.000172 df Au 18.017521 24.302527 13.288621 -0.000293 0.000852 0.000506 df Au 21.829432 26.663360 16.294556 0.003390 0.006254 0.000498 df Au 13.661496 25.292269 10.214953 -0.005202 0.004422 -0.000357 df Au 14.645953 15.463694 13.211594 0.000062 -0.000058 0.000049 df Au 10.713573 17.575060 16.242074 -0.006375 -0.000035 -0.000209 df Au 16.019169 11.217928 10.176576 -0.001328 -0.006845 -0.000664 df Au 23.293519 22.505340 13.305171 0.000006 0.000250 -0.000479 df Au 27.376265 20.326891 15.536976 -0.006570 -0.002570 0.000197 df Au 21.979093 26.885242 10.974747 -0.003651 -0.007304 -0.000252 df Au 27.020536 20.217573 10.249455 0.006094 0.001644 0.000245 df Au 13.610097 20.923969 13.261781 0.000584 -0.000484 -0.000362 df S 9.062979 15.579811 19.984657 0.000496 -0.000461 0.000849 df S 29.096476 18.858163 6.447985 -0.000632 -0.000274 -0.000345 df Au 24.000446 16.969569 13.296724 0.000094 0.000237 0.000079 df Au 21.896792 19.481370 17.737767 -0.000011 -0.000420 0.000233 df S 24.324939 20.686463 21.459985 0.000787 -0.000144 0.000425 df Au 20.154018 21.756408 8.792682 -0.000716 0.000245 -0.000263 df S 21.912538 23.852324 5.091056 -0.000513 0.000806 0.001440 df Au 24.113689 12.505658 16.287693 0.003375 -0.005287 0.000494 df S 21.365988 31.178295 9.462354 0.000008 0.000090 -0.000013 df S 20.923801 28.940653 20.115715 -0.000701 -0.000187 0.000148 df Au 19.796059 13.295419 13.284440 0.000633 -0.000434 -0.000082 df S 26.564815 12.121526 20.075581 -0.000244 0.000480 -0.000749 df Au 24.249472 12.250340 10.971315 -0.003613 0.006892 -0.000227 df S 28.277862 10.602432 9.541901 -0.000562 0.000007 -0.000172 df S 31.458112 18.833020 17.001566 0.000105 0.000449 -0.000190 df Au 15.848435 10.846054 15.472983 0.001367 0.006600 0.000590 df S 12.546899 8.041279 16.928012 0.000030 0.000422 -0.000088 df S 13.820545 10.182403 6.349463 0.000416 0.000392 0.000346 df S 13.848426 27.684868 6.359615 0.000768 -0.000060 0.000034 df Au 17.860688 15.973868 17.709294 -0.000206 0.000218 0.000463 df S 17.705262 13.223014 21.386797 -0.000047 -0.000111 -0.000553 df Au 20.784741 16.435104 8.805924 0.000026 -0.000016 0.000542 df S 21.774962 13.925632 5.052910 0.001017 -0.000704 -0.000338 df Au 13.412631 25.554831 15.503871 0.005342 -0.005127 0.000237 df Au 10.419642 17.649238 10.928572 0.007037 -0.000110 -0.000625 df S 7.029024 14.951185 9.427935 0.000330 0.000416 -0.000050 df S 12.652075 29.798821 17.073910 0.000019 0.000379 0.000079 df Au 10.772772 11.772683 18.521034 0.000020 0.000032 -0.000183 df Au 10.402186 12.545231 7.865949 -0.000282 -0.000080 0.000438 df Au 16.775711 29.417760 18.649276 0.000238 0.000255 0.000062 df Au 17.598073 29.483858 7.859804 -0.000384 0.000081 -0.000153 df Au 29.036824 15.473977 18.585105 -0.000139 -0.000122 0.000427 df Au 28.709496 14.722079 7.965285 -0.000264 0.000438 0.000471 df Au 20.852351 10.068409 7.101520 0.000019 -0.000613 -0.000573 df S 19.909004 6.089644 8.906947 -0.000468 0.000211 0.000180 df Au 20.912939 6.562113 13.215763 0.000025 -0.000196 0.000255 df Au 19.806630 9.880658 19.317619 -0.000137 0.000159 0.000906 df S 22.006482 6.429192 17.518646 0.000136 -0.000187 0.000070 df Au 25.668120 25.022188 7.191937 0.000862 0.000966 -0.000541 df S 29.558944 26.173422 9.050199 -0.000639 -0.000993 0.000161 df Au 28.645289 26.765357 13.359730 0.000595 -0.000260 -0.000252 df Au 26.188204 24.194784 19.422812 0.000049 0.000226 0.000300 df S 28.157494 27.807565 17.657008 -0.000558 0.000631 -0.000378 df Au 10.278175 21.695359 7.038774 -0.000507 0.000388 -0.000462 df S 7.225594 24.460648 8.775712 0.000051 0.000217 -0.000493 df Au 7.068850 23.353061 13.074588 -0.000655 -0.000219 0.000117 df Au 10.531185 22.560649 19.221040 -0.000073 0.000412 0.000072 df S 6.462911 22.433783 17.377115 0.000066 0.000230 0.000347 df Au 18.903119 18.901075 13.247081 0.000003 -0.000766 -0.000804 df C 5.483296 16.288558 6.624267 -0.000354 0.000172 -0.000113 df C 12.896437 6.850046 6.674595 -0.000382 0.000069 -0.000453 df C 5.621462 15.377913 19.525883 -0.000825 -0.000207 0.000396 df C 13.612433 6.193300 19.665926 0.000333 -0.000270 0.000005 df C 4.729495 25.156825 18.646705 0.000117 -0.000383 0.000019 df C 4.155697 23.471422 7.495336 0.000085 0.000251 0.000008 df C 15.084101 21.066710 2.972647 0.000427 -0.000151 -0.000370 df C 14.345503 19.919246 23.480064 0.000199 -0.000083 0.000486 df C 10.554412 29.737484 19.836492 -0.000181 -0.000038 -0.000028 df C 22.466360 32.031510 19.743707 0.000115 0.000404 0.000478 df C 23.363521 31.824482 6.698700 0.000337 -0.000029 -0.000072 df C 11.403491 30.141996 6.621351 -0.000352 0.000321 -0.000321 df C 22.905512 21.256273 2.997628 0.000202 0.000290 -0.000812 df C 30.283199 29.363774 7.873957 0.000023 0.000012 -0.000297 df C 31.400234 27.892432 18.910937 0.000124 0.000248 0.000354 df C 21.909256 22.060298 23.539589 -0.000173 -0.000381 0.000085 df C 32.473883 20.615093 19.797636 0.000095 0.000344 0.000211 df C 28.511631 9.263190 19.721066 0.000485 -0.000578 -0.000084 df C 27.923116 8.545539 6.771711 -0.000570 -0.000308 0.000099 df C 32.438164 19.738359 6.834024 0.001003 -0.000074 -0.000340 df C 19.033358 14.500252 3.000048 0.000129 0.000040 -0.000196 df C 22.306399 3.881796 7.704516 -0.000512 0.000068 0.000172 df C 20.502697 3.542496 18.723613 0.000472 -0.000060 -0.000307 df C 20.107625 14.546157 23.512566 -0.000000 0.000323 0.000304 df H 4.612266 14.740467 5.556403 0.000206 0.000137 0.000260 df H 6.819657 17.323910 5.432384 -0.000819 -0.000217 0.000274 df H 4.010138 17.576593 7.299689 0.000704 0.000090 0.000056 df H 12.069094 6.483054 8.534062 0.000362 0.000013 -0.000489 df H 14.615720 5.718350 6.438774 -0.000344 0.000549 0.000248 df H 11.525072 6.410002 5.182356 -0.000383 -0.000349 0.000172 df H 4.857998 14.077531 20.949241 -0.000331 -0.000086 -0.000103 df H 5.153319 14.710587 17.625826 -0.000211 0.000123 0.000502 df H 4.855968 17.283815 19.806537 -0.000051 -0.000158 0.000054 df H 14.661614 4.562690 18.933117 0.000607 -0.000164 -0.000047 df H 11.927129 5.541608 20.680243 -0.000068 0.000502 -0.000809 df H 14.832571 7.293455 20.924853 0.000137 -0.000829 0.000344 df H 4.517298 24.860774 20.688191 -0.000076 -0.000326 0.000185 df H 2.865864 25.197342 17.739769 0.000108 0.000107 -0.000135 df H 5.727491 26.930231 18.285886 0.000151 0.000168 0.000114 df H 3.793954 21.476159 7.890367 0.000323 -0.000335 -0.000004 df H 4.190085 23.802232 5.448397 0.000136 0.000301 -0.000145 df H 2.689305 24.644688 8.375981 -0.000428 -0.000101 -0.000064 df H 13.870442 21.707601 1.420975 -0.000003 -0.000466 0.000489 df H 16.643219 19.924839 2.220827 0.000470 0.000001 -0.000350 df H 15.843267 22.687728 4.007512 0.000281 -0.000664 -0.000141 df H 16.234578 19.716151 24.305884 -0.000525 -0.000331 -0.000119 df H 13.852403 18.201551 22.442307 0.000651 0.000687 0.000342 df H 12.960397 20.274333 24.980508 0.000345 0.000059 -0.000072 df H 10.951062 28.132923 21.081129 -0.000566 0.000292 -0.000044 df H 8.612286 29.598375 19.130121 -0.000048 -0.000538 0.000180 df H 10.798813 31.524453 20.857570 0.000086 -0.000205 -0.000660 df H 22.082627 32.837175 17.878226 0.000102 -0.000324 0.000618 df H 24.504268 31.726704 19.963968 -0.000265 0.000184 -0.000103 df H 21.758138 33.296975 21.225076 0.000054 0.000389 -0.000346 df H 22.534786 33.427357 5.678873 -0.000059 -0.000111 0.000771 df H 23.522639 30.177330 5.454378 0.000394 0.000286 -0.000080 df H 25.239700 32.350256 7.403265 0.000318 -0.000327 -0.000057 df H 9.567680 29.230163 6.312746 -0.000265 0.000472 -0.000073 df H 11.760909 31.557905 5.150170 -0.000075 0.000173 0.000315 df H 11.434187 31.033679 8.486001 -0.000036 -0.000163 -0.000526 df H 24.117025 22.046525 1.508695 0.000299 0.000131 -0.000928 df H 21.186515 20.463369 2.149158 -0.000165 -0.000572 -0.000275 df H 23.918457 19.776206 4.033547 0.000160 -0.000612 0.000062 df H 30.537651 29.236032 5.818010 0.000272 -0.000171 -0.000783 df H 32.050581 29.980969 8.768280 0.000184 0.000132 0.000282 df H 28.762569 30.692838 8.321812 -0.000627 0.000544 -0.000034 df H 32.370168 29.503329 18.032648 0.000343 0.000298 -0.000161 df H 32.408962 26.140465 18.478510 0.000087 -0.000764 -0.000208 df H 31.289945 28.168874 20.965300 0.000245 0.000390 0.000919 df H 20.827422 20.482508 24.339785 -0.000382 -0.000177 0.000154 df H 20.638442 23.326397 22.510509 -0.000062 -0.000418 0.000443 df H 22.870533 23.094067 25.055459 0.000094 -0.000390 -0.000705 df H 33.354244 22.361456 19.113742 -0.000376 0.000151 -0.000683 df H 33.875685 19.470961 20.809660 -0.000296 -0.000249 -0.000445 df H 30.878441 21.066890 21.037001 0.000016 -0.000218 -0.000037 df H 29.473344 9.222355 17.890799 0.000317 -0.000198 0.000709 df H 27.240498 7.635260 19.889457 0.000288 0.000584 0.000085 df H 29.903674 9.254961 21.257062 0.000071 -0.000018 -0.000211 df H 27.515095 6.640701 7.476258 -0.000319 0.000108 0.000050 df H 29.738155 8.537470 5.772957 -0.000284 0.000541 0.001239 df H 26.404839 9.166559 5.510137 0.000318 -0.000848 -0.000511 df H 32.549771 21.794523 6.602118 -0.000362 -0.000396 0.000146 df H 33.531494 18.779406 5.355536 0.000262 -0.000241 0.000028 df H 33.142597 19.207014 8.703814 -0.000077 0.000331 -0.000382 df H 19.014389 13.056561 1.512167 0.000191 0.000057 0.000222 df H 19.296801 16.374972 2.153405 -0.000471 0.000445 -0.000021 df H 17.256722 14.461854 4.058615 0.000157 0.000711 -0.000270 df H 22.177785 3.853279 5.634244 0.000339 -0.000098 -0.000414 df H 21.875237 1.998223 8.461961 -0.000090 -0.000604 -0.000200 df H 24.207776 4.456011 8.281242 0.000496 0.000294 -0.000091 df H 20.660538 3.570357 20.790725 -0.000059 0.000251 -0.000036 df H 21.544077 1.921689 17.954711 0.000429 -0.000230 -0.000012 df H 18.513410 3.444141 18.170543 -0.000315 0.000178 0.000312 df H 21.899394 14.882579 22.538805 -0.000585 0.000014 0.000631 df H 20.387136 13.214615 25.076277 -0.000131 0.000104 -0.000396 df H 19.353833 16.334691 24.236930 0.000193 -0.000267 -0.000218 df binding energy -20.8221177Ha -566.59889eV -13066.337kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.4260102Ha Electrostatic = -2.6522219Ha Exchange-correlation = 7.3403414Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3901493Ha ===================== Total DFT-D energy = -18979.0045277Ha Total Energy Binding E Time Iter Ef -18979.004528Ha -20.8221177Ha 103.3m 15 Df binding energy extrapolated to T=0K -20.8221177 Ha -566.59889 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 111 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.906636 11.221973 9.392571 2 S 7.636501 12.007410 11.319381 3 Au 8.395238 9.836022 4.643861 4 S 6.988634 10.051944 2.661650 5 Au 9.534462 12.860344 7.032035 6 Au 11.551638 14.109643 8.622708 7 Au 7.229352 13.384092 5.405521 8 Au 7.750305 8.183034 6.991275 9 Au 5.669379 9.300321 8.594935 10 Au 8.476979 5.936272 5.385212 11 Au 12.326399 11.909313 7.040793 12 Au 14.486896 10.756527 8.221814 13 Au 11.630835 14.227057 5.807586 14 Au 14.298652 10.698679 5.423778 15 Au 7.202153 11.072487 7.017832 16 S 4.795922 8.244481 10.575425 17 S 15.397192 9.979310 3.412127 18 Au 12.700489 8.979909 7.036323 19 Au 11.587283 10.309097 9.386422 20 S 12.872204 10.946805 11.356135 21 Au 10.665047 11.512995 4.652887 22 S 11.595616 12.622106 2.694071 23 Au 12.760415 6.617709 8.619076 24 S 11.306394 16.498843 5.007262 25 S 11.072399 15.314734 10.644778 26 Au 10.475624 7.035633 7.029823 27 S 14.057495 6.414435 10.623540 28 Au 12.832268 6.482601 5.805770 29 S 14.964000 5.610566 5.049357 30 S 16.646916 9.966005 8.996841 31 Au 8.386630 5.739485 8.187950 32 S 6.639533 4.255261 8.957918 33 S 7.313517 5.388296 3.359991 34 S 7.328272 14.650201 3.365364 35 Au 9.451469 8.453007 9.371355 36 S 9.369221 6.997318 11.317406 37 Au 10.998812 8.697082 4.659894 38 S 11.522814 7.369127 2.673885 39 Au 7.097658 13.523034 8.204295 40 Au 5.513837 9.339574 5.783151 41 S 3.719599 7.911826 4.989049 42 S 6.695190 15.768857 9.035124 43 Au 5.700705 6.229835 9.800909 44 Au 5.504600 6.638650 4.162481 45 Au 8.877324 15.567208 9.868772 46 Au 9.312499 15.602186 4.159229 47 Au 15.365625 8.188476 9.834814 48 Au 15.192411 7.790589 4.215047 49 Au 11.034589 5.327972 3.757963 50 S 10.535391 3.222501 4.713353 51 Au 11.066651 3.472520 6.993481 52 Au 10.481217 5.228619 10.222444 53 S 11.645329 3.402182 9.270468 54 Au 13.582984 13.241172 3.805809 55 S 15.641919 13.850378 4.789159 56 Au 15.158434 14.163617 7.069665 57 Au 13.858201 12.803328 10.278110 58 S 14.900304 14.715130 9.343686 59 Au 5.438976 11.480690 3.724759 60 S 3.823619 12.944017 4.643907 61 Au 3.740674 12.357908 6.918774 62 Au 5.572863 11.938582 10.171336 63 S 3.420025 11.871447 9.195573 64 Au 10.003100 10.002018 7.010053 65 C 2.901636 8.619534 3.505411 66 C 6.824501 3.624888 3.532043 67 C 2.974750 8.137641 10.332652 68 C 7.203389 3.277353 10.406760 69 C 2.502741 13.312418 9.867411 70 C 2.199100 12.420541 3.966361 71 C 7.982163 11.148023 1.573057 72 C 7.591313 10.540811 12.425115 73 C 5.585154 15.736399 10.497019 74 C 11.888685 16.950345 10.447920 75 C 12.363443 16.840791 3.544800 76 C 6.034468 15.950458 3.503868 77 C 12.121075 11.248335 1.586276 78 C 16.025179 15.538640 4.166719 79 C 16.616288 14.760039 10.007237 80 C 11.593879 11.673807 12.456614 81 C 17.184439 10.909038 10.476458 82 C 15.087706 4.901869 10.435939 83 C 14.776277 4.522104 3.583435 84 C 17.165537 10.445090 3.616410 85 C 10.072019 7.673203 1.587557 86 C 11.804038 2.054158 4.077054 87 C 10.849560 1.874608 9.908109 88 C 10.640497 7.697495 12.442314 89 H 2.440706 7.800319 2.940322 90 H 3.608807 9.167418 2.874694 91 H 2.122074 9.301132 3.862829 92 H 6.386689 3.430684 4.516031 93 H 7.734306 3.026020 3.407253 94 H 6.098805 3.392027 2.742385 95 H 2.570742 7.449508 11.085861 96 H 2.727019 7.784507 9.327186 97 H 2.569668 9.146201 10.481168 98 H 7.758592 2.414472 10.018974 99 H 6.311565 2.932493 10.943513 100 H 7.849058 3.859530 11.072955 101 H 2.390451 13.155755 10.947719 102 H 1.516550 13.333859 9.387482 103 H 3.030858 14.250864 9.676474 104 H 2.007674 11.364694 4.175402 105 H 2.217298 12.595599 2.883168 106 H 1.423119 13.041407 4.432378 107 H 7.339922 11.487168 0.751947 108 H 8.807212 10.543771 1.175211 109 H 8.383896 12.005828 2.120684 110 H 8.590969 10.433338 12.862120 111 H 7.330376 9.631846 11.875958 112 H 6.858347 10.728715 13.219115 113 H 5.795052 14.887302 11.155653 114 H 4.557425 15.662786 10.123224 115 H 5.714486 16.682022 11.037351 116 H 11.685623 17.376684 9.460750 117 H 12.967100 16.789049 10.564477 118 H 11.513911 17.620000 11.231826 119 H 11.924895 17.688996 3.005130 120 H 12.447645 15.969155 2.886333 121 H 13.356274 17.119018 3.917639 122 H 5.062998 15.467936 3.340561 123 H 6.223605 16.699724 2.725352 124 H 6.050711 16.422316 4.490598 125 H 12.762180 11.666519 0.798367 126 H 11.211421 10.828749 1.137286 127 H 12.657102 10.465117 2.134461 128 H 16.159829 15.471042 3.078758 129 H 16.960437 15.865246 4.639974 130 H 15.220496 16.241950 4.403713 131 H 17.129555 15.612489 9.542466 132 H 17.150084 13.832938 9.778407 133 H 16.557926 14.906326 11.094359 134 H 11.021397 10.838877 12.880059 135 H 10.921393 12.343798 11.912048 136 H 12.102565 12.220854 13.258778 137 H 17.650306 11.833173 10.114557 138 H 17.926241 10.303589 11.011998 139 H 16.340167 11.148118 11.132301 140 H 15.596622 4.880260 9.467403 141 H 14.415051 4.040405 10.525047 142 H 15.824343 4.897515 11.248753 143 H 14.560361 3.514107 3.956265 144 H 15.736754 4.517834 3.054917 145 H 13.972839 4.850734 2.915839 146 H 17.224597 11.533165 3.493690 147 H 17.744102 9.937634 2.834028 148 H 17.538307 10.163914 4.605860 149 H 10.061981 6.909235 0.800204 150 H 10.211427 8.665262 1.139533 151 H 9.131864 7.652884 2.147726 152 H 11.735979 2.039068 2.981514 153 H 11.575877 1.057414 4.477877 154 H 12.810203 2.358020 4.382245 155 H 10.933086 1.889352 11.001978 156 H 11.400635 1.016914 9.501224 157 H 9.796875 1.822561 9.615437 158 H 11.588660 7.875522 11.927022 159 H 10.788408 6.992873 13.269794 160 H 10.241607 8.643946 12.825631 ---------------------------------------------------------------------- Energy is -20.822117701 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.331 4.544 Dihedral: 7 39 9 40 -6.731 -5.496 Dihedral: 40 9 31 10 5.940 5.258 Dihedral: 10 31 23 28 -6.569 -5.341 Dihedral: 28 23 12 14 5.509 4.829 Dihedral: 14 12 6 13 -6.474 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 111 -18979.0045277 -0.0001352 0.001903 0.036069 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614168Ha -20.4317578Ha 1.44E-02 103.4m 1 Ef -18978.607652Ha -20.4252422Ha 1.12E-02 103.4m 2 Ef -18978.615268Ha -20.4328583Ha 2.43E-03 103.4m 3 Ef -18978.614614Ha -20.4322040Ha 1.19E-03 103.5m 4 Ef -18978.614505Ha -20.4320952Ha 7.93E-04 103.5m 5 Ef -18978.614474Ha -20.4320635Ha 5.59E-04 103.6m 6 Ef -18978.614472Ha -20.4320623Ha 9.10E-05 103.6m 7 Ef -18978.614493Ha -20.4320828Ha 3.76E-05 103.7m 8 Ef -18978.614497Ha -20.4320868Ha 1.89E-05 103.7m 9 Ef -18978.614498Ha -20.4320882Ha 1.05E-05 103.8m 10 Ef -18978.614499Ha -20.4320892Ha 6.13E-06 103.8m 11 Ef -18978.614500Ha -20.4320902Ha 2.51E-06 103.9m 12 Ef -18978.614501Ha -20.4320908Ha 1.12E-06 103.9m 13 Ef -18978.614501Ha -20.4320910Ha 6.76E-07 104.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17044Ha -4.638eV Energy of Lowest Unoccupied Molecular Orbital: -0.11253Ha -3.062eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.831084 21.209293 17.749183 -0.000058 0.000304 0.000685 df S 14.432952 22.681164 21.398007 -0.000359 0.000712 -0.000247 df Au 15.869226 18.589252 8.775718 0.000752 0.000296 0.000408 df S 13.215006 19.003851 5.025800 -0.001178 -0.000352 -0.000065 df Au 18.018609 24.302512 13.290887 -0.000286 0.000669 0.000535 df Au 21.829554 26.659607 16.300214 0.003479 0.006201 0.000494 df Au 13.663663 25.287031 10.213801 -0.005198 0.004305 -0.000356 df Au 14.648074 15.461260 13.205609 -0.000044 0.000095 -0.000255 df Au 10.717381 17.578374 16.238794 -0.006375 0.000050 -0.000233 df Au 16.021975 11.217162 10.171851 -0.001349 -0.006861 -0.000912 df Au 23.295365 22.505381 13.307747 -0.000046 0.000202 -0.000535 df Au 27.376741 20.324079 15.542208 -0.006507 -0.002548 0.000310 df Au 21.983560 26.884517 10.976362 -0.003559 -0.007385 -0.000318 df Au 27.019638 20.222694 10.251990 0.006043 0.001753 0.000351 df Au 13.616116 20.920836 13.258814 0.000731 -0.000416 -0.000373 df S 9.066119 15.584713 19.982792 0.000467 -0.000310 0.000912 df S 29.093507 18.857616 6.449444 -0.000662 -0.000108 -0.000586 df Au 24.000706 16.969346 13.295655 0.000086 0.000307 -0.000002 df Au 21.898422 19.484702 17.737118 0.000126 -0.000348 0.000278 df S 24.313722 20.695242 21.463526 0.000813 -0.000125 0.000008 df Au 20.158693 21.760354 8.794311 -0.000706 0.000170 -0.000132 df S 21.917821 23.843917 5.082698 0.000199 0.000653 0.001171 df Au 24.112863 12.503720 16.287197 0.003512 -0.005445 0.000886 df S 21.368542 31.177387 9.457206 -0.000190 0.000095 0.000117 df S 20.923147 28.936908 20.124814 -0.000426 -0.000233 0.000463 df Au 19.795554 13.293833 13.280979 0.000414 -0.000439 -0.000073 df S 26.558018 12.120886 20.076929 -0.000454 0.000063 -0.000656 df Au 24.252379 12.253966 10.963767 -0.003262 0.006780 -0.000638 df S 28.273250 10.594346 9.534699 -0.000817 -0.000216 -0.000130 df S 31.460020 18.834373 17.007991 0.000111 0.000377 -0.000560 df Au 15.851484 10.840201 15.472826 0.001302 0.006314 0.000831 df S 12.551786 8.040093 16.936836 0.000177 0.000366 -0.000198 df S 13.823738 10.181871 6.346253 0.000673 0.000347 0.000436 df S 13.849292 27.680465 6.357917 0.000291 -0.000068 -0.000072 df Au 17.865649 15.973210 17.709349 -0.000141 0.000021 0.000706 df S 17.713234 13.232096 21.390963 -0.000207 0.000102 -0.000601 df Au 20.785237 16.439052 8.805066 -0.000056 0.000120 0.000568 df S 21.764313 13.928330 5.050973 0.001120 -0.000650 0.000024 df Au 13.406519 25.548364 15.504461 0.005203 -0.005155 0.000267 df Au 10.422535 17.647886 10.924218 0.007012 -0.000161 -0.000658 df S 7.028810 14.954586 9.422552 0.000068 0.000578 0.000116 df S 12.649726 29.791749 17.078606 0.000111 0.000346 -0.000283 df Au 10.780319 11.776029 18.525473 0.000036 0.000006 -0.000127 df Au 10.404701 12.547561 7.860144 -0.000224 -0.000146 0.000317 df Au 16.773420 29.409807 18.653892 -0.000007 0.000313 0.000047 df Au 17.602007 29.478866 7.860087 -0.000022 0.000257 -0.000027 df Au 29.033632 15.477514 18.590962 0.000063 0.000066 0.000396 df Au 28.706118 14.718049 7.962331 -0.000275 0.000340 0.000437 df Au 20.853113 10.069659 7.102903 0.000197 -0.000488 -0.000535 df S 19.912886 6.086481 8.905581 -0.000301 -0.000326 0.000041 df Au 20.913780 6.561722 13.215516 0.000050 -0.000222 0.000174 df Au 19.804999 9.880893 19.318039 0.000042 -0.000299 0.000578 df S 22.000720 6.430256 17.521760 0.000255 0.000286 0.000203 df Au 25.663870 25.024506 7.186249 0.000231 0.000930 -0.000656 df S 29.556666 26.179906 9.043950 -0.000179 -0.000829 -0.000409 df Au 28.646148 26.768665 13.360981 0.000486 -0.000073 0.000434 df Au 26.184514 24.195449 19.422604 -0.000093 -0.000132 0.000401 df S 28.163761 27.807318 17.656987 0.000443 0.000968 -0.000394 df Au 10.279734 21.696320 7.039940 -0.000533 0.000399 -0.000387 df S 7.220067 24.457089 8.775838 -0.000346 0.000299 -0.000376 df Au 7.065299 23.354218 13.074151 -0.000706 -0.000099 -0.000277 df Au 10.531950 22.560214 19.225938 -0.000129 0.000434 0.000011 df S 6.462898 22.438311 17.381097 -0.000082 0.000045 0.000508 df Au 18.905127 18.902200 13.246234 -0.000025 -0.000676 -0.001012 df C 5.487645 16.289087 6.615303 -0.000366 0.000286 -0.000211 df C 12.896158 6.851034 6.677194 -0.000477 0.000250 -0.000417 df C 5.625450 15.376148 19.519346 -0.000829 -0.000355 0.000409 df C 13.612751 6.196114 19.679862 0.000300 -0.000307 0.000253 df C 4.733748 25.167235 18.644429 0.000210 -0.000545 0.000002 df C 4.153390 23.462650 7.497867 0.000563 0.000403 0.000178 df C 15.095021 21.087905 2.978115 0.000862 0.000415 -0.000762 df C 14.342234 19.900560 23.477645 0.000254 -0.000704 0.000965 df C 10.560197 29.735018 19.850496 -0.000283 0.000082 0.000381 df C 22.462538 32.027889 19.740228 -0.000009 0.000460 0.000491 df C 23.358453 31.820606 6.685240 0.000426 0.000058 -0.000440 df C 11.407840 30.138966 6.621583 -0.000170 0.000317 -0.000305 df C 22.907551 21.240378 3.001228 0.000049 0.000790 -0.000790 df C 30.277643 29.372325 7.878390 -0.000145 -0.000613 -0.000137 df C 31.400911 27.882616 18.908652 -0.000828 0.000199 0.000033 df C 21.895084 22.077516 23.538371 -0.000701 0.000094 0.000544 df C 32.472923 20.614677 19.808374 0.000015 0.000237 0.000367 df C 28.508240 9.267200 19.716270 0.000631 -0.000805 -0.000195 df C 27.920767 8.545392 6.759906 -0.000603 -0.000124 0.000315 df C 32.435461 19.737963 6.838680 0.001197 -0.000126 -0.000201 df C 19.014987 14.495774 3.001379 -0.000467 -0.000080 -0.000660 df C 22.314962 3.887017 7.707071 -0.001115 0.000580 0.000430 df C 20.489940 3.542105 18.720540 0.000443 -0.000188 -0.000299 df C 20.123133 14.551838 23.511728 0.000356 0.000670 0.000673 df H 4.622172 14.739874 5.546012 0.000290 0.000368 0.000397 df H 6.822474 17.327324 5.425510 -0.001071 -0.000325 0.000360 df H 4.010359 17.572903 7.286292 0.000955 -0.000162 -0.000095 df H 12.074140 6.488126 8.540439 0.000244 0.000083 -0.000287 df H 14.614740 5.717907 6.435775 -0.000082 0.000471 0.000129 df H 11.519690 6.409215 5.189544 -0.000474 -0.000452 0.000042 df H 4.861792 14.069209 20.936833 -0.000380 -0.000131 -0.000069 df H 5.162234 14.715549 17.615771 -0.000171 0.000167 0.000481 df H 4.856246 17.280073 19.805279 -0.000041 -0.000071 0.000045 df H 14.649775 4.556680 18.950602 0.000566 -0.000067 -0.000014 df H 11.925871 5.559065 20.700061 0.000003 0.000523 -0.000893 df H 14.843132 7.293759 20.930058 0.000077 -0.000930 0.000202 df H 4.521794 24.878605 20.687688 -0.000040 -0.000296 0.000409 df H 2.870374 25.205258 17.735583 -0.000011 0.000037 -0.000349 df H 5.731932 26.940518 18.278524 0.000190 0.000465 0.000147 df H 3.787950 21.468646 7.897693 0.000166 -0.000409 -0.000119 df H 4.186203 23.785092 5.449169 0.000085 0.000136 -0.000292 df H 2.687963 24.639410 8.376111 -0.000397 -0.000043 0.000088 df H 13.879226 21.743671 1.434879 0.000029 -0.000446 0.000586 df H 16.648341 19.945660 2.215584 0.000383 -0.000058 -0.000289 df H 15.858664 22.697098 4.026547 0.000132 -0.000881 -0.000166 df H 16.228954 19.689960 24.302522 -0.001104 -0.000262 -0.000272 df H 13.846590 18.192237 22.429427 0.000766 0.001269 0.000469 df H 12.958932 20.250585 24.979184 0.000719 -0.000058 -0.000297 df H 10.948666 28.121391 21.085530 -0.000643 0.000312 -0.000071 df H 8.615044 29.611791 19.148936 -0.000034 -0.000663 0.000090 df H 10.822761 31.515840 20.877683 0.000175 -0.000172 -0.000607 df H 22.077771 32.824684 17.871202 0.000109 -0.000348 0.000610 df H 24.500396 31.722450 19.959400 -0.000318 0.000069 -0.000122 df H 21.756753 33.301098 21.216105 0.000090 0.000462 -0.000374 df H 22.516748 33.411260 5.657346 -0.000016 -0.000085 0.000858 df H 23.527455 30.166164 5.452448 0.000425 0.000321 0.000030 df H 25.231580 32.362761 7.384383 0.000185 -0.000433 -0.000102 df H 9.572564 29.227280 6.307334 -0.000280 0.000285 -0.000174 df H 11.767796 31.559094 5.154934 -0.000071 0.000246 0.000307 df H 11.437215 31.025657 8.488696 0.000061 -0.000154 -0.000486 df H 24.110422 22.028525 1.504224 0.000300 0.000279 -0.000795 df H 21.188400 20.433091 2.163126 -0.000540 -0.000846 -0.000511 df H 23.931955 19.769918 4.042051 0.000325 -0.000845 0.000334 df H 30.529484 29.255185 5.821082 0.000247 -0.000036 -0.000896 df H 32.046790 29.985946 8.773027 0.000313 0.000174 0.000399 df H 28.759907 30.703377 8.332998 -0.000641 0.000770 -0.000056 df H 32.373433 29.492555 18.032654 0.000220 0.000086 -0.000151 df H 32.411498 26.132286 18.473983 0.000220 -0.000620 -0.000158 df H 31.294715 28.156274 20.963675 0.000325 0.000356 0.000909 df H 20.816331 20.502195 24.345723 -0.000264 -0.000010 0.000043 df H 20.624304 23.332589 22.498717 0.000221 -0.000775 0.000476 df H 22.855132 23.119820 25.048296 0.000066 -0.000562 -0.000767 df H 33.372005 22.352767 19.125970 -0.000268 0.000272 -0.000666 df H 33.860282 19.462693 20.831203 -0.000249 -0.000233 -0.000476 df H 30.873851 21.084569 21.037096 -0.000007 -0.000131 0.000115 df H 29.473765 9.234249 17.889646 -0.000019 -0.000256 0.001186 df H 27.239704 7.638513 19.872072 0.000728 0.001143 -0.000023 df H 29.894040 9.253251 21.255708 -0.000321 -0.000030 -0.000544 df H 27.519504 6.636983 7.457767 -0.000294 0.000191 -0.000045 df H 29.734134 8.545074 5.758189 -0.000323 0.000512 0.001234 df H 26.399313 9.163638 5.501004 0.000391 -0.000977 -0.000522 df H 32.544323 21.793723 6.600304 -0.000476 -0.000330 -0.000014 df H 33.530811 18.777351 5.362759 0.000238 -0.000173 -0.000032 df H 33.135730 19.210121 8.711263 -0.000114 0.000220 -0.000262 df H 18.988648 13.043501 1.522490 0.000222 0.000126 0.000244 df H 19.278466 16.366150 2.145566 -0.000498 0.000454 0.000059 df H 17.245657 14.466997 4.070388 0.000507 0.000776 -0.000270 df H 22.195981 3.861553 5.635334 0.000365 -0.000139 -0.000717 df H 21.883695 2.000741 8.458944 -0.000115 -0.000699 -0.000102 df H 24.214870 4.460178 8.292928 0.000782 0.000318 0.000000 df H 20.636259 3.570561 20.789352 0.000094 0.000211 0.000293 df H 21.540660 1.923407 17.958881 0.000595 -0.000261 -0.000027 df H 18.503507 3.441940 18.152718 -0.000781 0.000166 0.000090 df H 21.912510 14.882843 22.535651 -0.001134 -0.000025 0.000972 df H 20.401607 13.221537 25.074676 -0.000203 0.000473 -0.000766 df H 19.379280 16.342061 24.236704 0.000565 -0.000801 -0.000381 df binding energy -20.8223724Ha -566.60582eV -13066.497kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.4351317Ha Electrostatic = -2.6427307Ha Exchange-correlation = 7.3398491Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3902814Ha ===================== Total DFT-D energy = -18979.0047825Ha Total Energy Binding E Time Iter Ef -18979.004782Ha -20.8223724Ha 104.2m 15 Df binding energy extrapolated to T=0K -20.8223724 Ha -566.60582 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 112 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.906626 11.223475 9.392463 2 S 7.637589 12.002355 11.323338 3 Au 8.397632 9.837009 4.643910 4 S 6.993080 10.056405 2.659539 5 Au 9.535037 12.860336 7.033234 6 Au 11.551702 14.107657 8.625702 7 Au 7.230499 13.381320 5.404911 8 Au 7.751427 8.181747 6.988107 9 Au 5.671394 9.302075 8.593200 10 Au 8.478464 5.935867 5.382712 11 Au 12.327376 11.909335 7.042156 12 Au 14.487147 10.755039 8.224582 13 Au 11.633199 14.226674 5.808441 14 Au 14.298176 10.701389 5.425119 15 Au 7.205338 11.070830 7.016262 16 S 4.797584 8.247075 10.574438 17 S 15.395621 9.979021 3.412899 18 Au 12.700627 8.979791 7.035757 19 Au 11.588146 10.310860 9.386078 20 S 12.866268 10.951451 11.358009 21 Au 10.667521 11.515083 4.653749 22 S 11.598411 12.617657 2.689648 23 Au 12.759978 6.616684 8.618814 24 S 11.307745 16.498363 5.004538 25 S 11.072052 15.312753 10.649593 26 Au 10.475356 7.034793 7.027992 27 S 14.053898 6.414097 10.624253 28 Au 12.833806 6.484520 5.801776 29 S 14.961559 5.606287 5.045545 30 S 16.647926 9.966721 9.000241 31 Au 8.388244 5.736387 8.187867 32 S 6.642119 4.254634 8.962587 33 S 7.315207 5.388014 3.358292 34 S 7.328730 14.647871 3.364465 35 Au 9.454094 8.452659 9.371384 36 S 9.373440 7.002124 11.319610 37 Au 10.999074 8.699172 4.659440 38 S 11.517178 7.370555 2.672860 39 Au 7.094425 13.519612 8.204608 40 Au 5.515368 9.338859 5.780847 41 S 3.719486 7.913626 4.986200 42 S 6.693947 15.765115 9.037609 43 Au 5.704699 6.231606 9.803258 44 Au 5.505930 6.639883 4.159409 45 Au 8.876112 15.563000 9.871215 46 Au 9.314581 15.599544 4.159379 47 Au 15.363936 8.190348 9.837914 48 Au 15.190623 7.788456 4.213484 49 Au 11.034992 5.328634 3.758694 50 S 10.537445 3.220827 4.712630 51 Au 11.067096 3.472313 6.993350 52 Au 10.480354 5.228744 10.222666 53 S 11.642280 3.402745 9.272116 54 Au 13.580735 13.242398 3.802799 55 S 15.640714 13.853810 4.785852 56 Au 15.158889 14.165367 7.070327 57 Au 13.856248 12.803680 10.277999 58 S 14.903621 14.714999 9.343675 59 Au 5.439801 11.481198 3.725376 60 S 3.820695 12.942134 4.643973 61 Au 3.738795 12.358520 6.918543 62 Au 5.573268 11.938351 10.173928 63 S 3.420018 11.873843 9.197680 64 Au 10.004162 10.002613 7.009605 65 C 2.903937 8.619814 3.500667 66 C 6.824353 3.625411 3.533419 67 C 2.976860 8.136707 10.329193 68 C 7.203558 3.278842 10.414134 69 C 2.504992 13.317927 9.866207 70 C 2.197879 12.415900 3.967700 71 C 7.987941 11.159239 1.575951 72 C 7.589584 10.530923 12.423835 73 C 5.588216 15.735094 10.504430 74 C 11.886663 16.948429 10.446079 75 C 12.360761 16.838739 3.537677 76 C 6.036769 15.948854 3.503991 77 C 12.122154 11.239924 1.588181 78 C 16.022239 15.543165 4.169064 79 C 16.616646 14.754845 10.006028 80 C 11.586379 11.682918 12.455969 81 C 17.183931 10.908817 10.482140 82 C 15.085911 4.903991 10.433401 83 C 14.775034 4.522027 3.577188 84 C 17.164107 10.444880 3.618874 85 C 10.062298 7.670834 1.588261 86 C 11.808570 2.056921 4.078406 87 C 10.842809 1.874401 9.906483 88 C 10.648703 7.700501 12.441871 89 H 2.445948 7.800005 2.934823 90 H 3.610298 9.169225 2.871056 91 H 2.122191 9.299180 3.855740 92 H 6.389360 3.433369 4.519406 93 H 7.733787 3.025786 3.405666 94 H 6.095958 3.391610 2.746188 95 H 2.572750 7.445105 11.079295 96 H 2.731737 7.787133 9.321865 97 H 2.569815 9.144221 10.480502 98 H 7.752327 2.411291 10.028227 99 H 6.310899 2.941730 10.954001 100 H 7.854647 3.859691 11.075710 101 H 2.392830 13.165191 10.947453 102 H 1.518937 13.338048 9.385266 103 H 3.033208 14.256308 9.672578 104 H 2.004497 11.360718 4.179279 105 H 2.215243 12.586529 2.883576 106 H 1.422409 13.038614 4.432447 107 H 7.344570 11.506255 0.759305 108 H 8.809923 10.554789 1.172437 109 H 8.392043 12.010787 2.130757 110 H 8.587993 10.419478 12.860341 111 H 7.327300 9.626917 11.869142 112 H 6.857572 10.716148 13.218415 113 H 5.793785 14.881199 11.157982 114 H 4.558885 15.669885 10.133181 115 H 5.727158 16.677464 11.047994 116 H 11.683054 17.370075 9.457033 117 H 12.965051 16.786798 10.562060 118 H 11.513178 17.622182 11.227079 119 H 11.915350 17.680477 2.993738 120 H 12.450193 15.963246 2.885311 121 H 13.351977 17.125635 3.907647 122 H 5.065583 15.466410 3.337698 123 H 6.227249 16.700354 2.727874 124 H 6.052313 16.418070 4.492025 125 H 12.758686 11.656994 0.796001 126 H 11.212418 10.812726 1.144677 127 H 12.664245 10.461790 2.138961 128 H 16.155507 15.481177 3.080384 129 H 16.958431 15.867879 4.642486 130 H 15.219088 16.247527 4.409633 131 H 17.131283 15.606788 9.542469 132 H 17.151426 13.828610 9.776011 133 H 16.560450 14.899659 11.093499 134 H 11.015528 10.849294 12.883202 135 H 10.913912 12.347074 11.905808 136 H 12.094415 12.234482 13.254987 137 H 17.659705 11.828575 10.121027 138 H 17.918090 10.299214 11.023398 139 H 16.337738 11.157473 11.132352 140 H 15.596845 4.886554 9.466793 141 H 14.414630 4.042127 10.515848 142 H 15.819245 4.896609 11.248037 143 H 14.562694 3.512140 3.946481 144 H 15.734626 4.521858 3.047102 145 H 13.969915 4.849188 2.911006 146 H 17.221714 11.532742 3.492731 147 H 17.743741 9.936546 2.837850 148 H 17.534673 10.165558 4.609802 149 H 10.048360 6.902324 0.805667 150 H 10.201725 8.660593 1.135384 151 H 9.126009 7.655605 2.153957 152 H 11.745608 2.043446 2.982090 153 H 11.580352 1.058747 4.476280 154 H 12.813957 2.360225 4.388428 155 H 10.920238 1.889460 11.001251 156 H 11.398826 1.017823 9.503430 157 H 9.791634 1.821396 9.606005 158 H 11.595601 7.875661 11.925353 159 H 10.796065 6.996536 13.268947 160 H 10.255073 8.647846 12.825512 ---------------------------------------------------------------------- Energy is -20.822372426 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.353 4.544 Dihedral: 7 39 9 40 -6.801 -5.496 Dihedral: 40 9 31 10 6.005 5.258 Dihedral: 10 31 23 28 -6.565 -5.341 Dihedral: 28 23 12 14 5.565 4.829 Dihedral: 14 12 6 13 -6.481 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 112 -18979.0047825 -0.0002547 0.001894 0.040015 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614260Ha -20.4318502Ha 1.44E-02 104.3m 1 Ef -18978.607890Ha -20.4254803Ha 1.12E-02 104.3m 2 Ef -18978.615515Ha -20.4331050Ha 2.44E-03 104.4m 3 Ef -18978.614858Ha -20.4324477Ha 1.19E-03 104.4m 4 Ef -18978.614747Ha -20.4323366Ha 7.90E-04 104.5m 5 Ef -18978.614715Ha -20.4323046Ha 5.53E-04 104.5m 6 Ef -18978.614714Ha -20.4323042Ha 9.10E-05 104.6m 7 Ef -18978.614735Ha -20.4323248Ha 3.78E-05 104.6m 8 Ef -18978.614739Ha -20.4323288Ha 1.89E-05 104.7m 9 Ef -18978.614740Ha -20.4323303Ha 1.05E-05 104.7m 10 Ef -18978.614741Ha -20.4323312Ha 6.14E-06 104.8m 11 Ef -18978.614742Ha -20.4323323Ha 2.52E-06 104.8m 12 Ef -18978.614743Ha -20.4323328Ha 1.12E-06 104.9m 13 Ef -18978.614743Ha -20.4323330Ha 6.74E-07 104.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17031Ha -4.634eV Energy of Lowest Unoccupied Molecular Orbital: -0.11258Ha -3.064eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.831855 21.211975 17.747181 0.000003 0.000435 0.000479 df S 14.436665 22.670479 21.405838 -0.000112 0.000591 -0.000135 df Au 15.872752 18.590471 8.776249 0.000782 0.000216 0.000563 df S 13.225854 19.012190 5.022523 -0.001038 -0.000631 0.000041 df Au 18.020294 24.302695 13.292548 -0.000253 0.000420 0.000559 df Au 21.828763 26.654299 16.307301 0.003567 0.006130 0.000480 df Au 13.667549 25.281184 10.211959 -0.005171 0.004212 -0.000392 df Au 14.650355 15.457298 13.197477 -0.000151 0.000152 -0.000654 df Au 10.721405 17.582428 16.235547 -0.006472 0.000082 -0.000113 df Au 16.025079 11.217676 10.165562 -0.001348 -0.006820 -0.001077 df Au 23.297679 22.505444 13.311419 -0.000150 0.000056 -0.000485 df Au 27.378605 20.320396 15.547220 -0.006366 -0.002536 0.000494 df Au 21.989339 26.886452 10.979391 -0.003477 -0.007209 -0.000471 df Au 27.018206 20.228873 10.253103 0.006072 0.001862 0.000305 df Au 13.622877 20.917664 13.256158 0.000904 -0.000349 -0.000360 df S 9.069907 15.591703 19.978744 0.000243 -0.000095 0.000785 df S 29.090952 18.857103 6.451806 -0.000407 0.000108 -0.000725 df Au 24.001563 16.968013 13.294440 0.000065 0.000330 -0.000054 df Au 21.901418 19.489330 17.734648 0.000322 -0.000228 0.000263 df S 24.299942 20.704966 21.466034 0.000621 0.000008 -0.000449 df Au 20.164138 21.763266 8.797869 -0.000705 -0.000004 0.000143 df S 21.922335 23.833836 5.071902 0.001095 0.000178 0.000445 df Au 24.111231 12.501645 16.286866 0.003633 -0.005625 0.001226 df S 21.370891 31.176018 9.451507 -0.000341 -0.000063 0.000220 df S 20.923036 28.932329 20.135554 -0.000038 -0.000172 0.000809 df Au 19.794270 13.291856 13.277008 0.000057 -0.000419 -0.000010 df S 26.549837 12.120394 20.080355 -0.000529 -0.000507 -0.000450 df Au 24.256886 12.256508 10.956184 -0.002815 0.006608 -0.001150 df S 28.269864 10.585847 9.526800 -0.001139 -0.000363 0.000035 df S 31.461586 18.834319 17.016476 0.000016 0.000230 -0.000857 df Au 15.853492 10.833146 15.471238 0.001216 0.006024 0.001067 df S 12.556343 8.038756 16.946872 0.000444 0.000229 -0.000258 df S 13.826551 10.180695 6.341417 0.000743 0.000228 0.000460 df S 13.850030 27.674980 6.355882 -0.000385 0.000006 -0.000173 df Au 17.871764 15.973193 17.707530 -0.000059 -0.000133 0.000861 df S 17.721634 13.243081 21.394723 -0.000260 0.000403 -0.000482 df Au 20.786232 16.443593 8.804391 -0.000069 0.000195 0.000466 df S 21.751084 13.932870 5.050825 0.000905 -0.000485 0.000389 df Au 13.399343 25.542586 15.504093 0.005007 -0.005029 0.000335 df Au 10.425902 17.645996 10.920729 0.007036 -0.000192 -0.000649 df S 7.029132 14.957467 9.416308 -0.000230 0.000713 0.000328 df S 12.647858 29.782850 17.083829 0.000201 0.000145 -0.000670 df Au 10.789107 11.780725 18.530496 0.000049 0.000015 -0.000022 df Au 10.408298 12.550270 7.852579 -0.000088 -0.000211 0.000140 df Au 16.771094 29.399638 18.659661 -0.000338 0.000363 0.000029 df Au 17.606540 29.472300 7.860765 0.000447 0.000468 0.000140 df Au 29.029032 15.481404 18.597972 0.000331 0.000353 0.000286 df Au 28.702869 14.713175 7.958178 -0.000315 0.000179 0.000353 df Au 20.854652 10.072952 7.107017 0.000408 -0.000286 -0.000440 df S 19.918242 6.084314 8.904673 -0.000034 -0.000881 -0.000064 df Au 20.914566 6.563201 13.215310 0.000060 -0.000202 0.000061 df Au 19.801844 9.882231 19.316247 0.000284 -0.000850 0.000120 df S 21.992844 6.432677 17.525199 0.000272 0.000846 0.000356 df Au 25.656396 25.026101 7.181826 -0.000549 0.000780 -0.000704 df S 29.552733 26.188513 9.036968 0.000394 -0.000313 -0.001091 df Au 28.644995 26.771967 13.361958 0.000335 0.000119 0.001156 df Au 26.180086 24.195132 19.421227 -0.000256 -0.000443 0.000455 df S 28.169833 27.804418 17.657222 0.001578 0.001155 -0.000293 df Au 10.282762 21.695144 7.042777 -0.000488 0.000380 -0.000300 df S 7.215383 24.451112 8.777173 -0.000750 0.000351 -0.000093 df Au 7.063625 23.354798 13.074294 -0.000721 0.000042 -0.000715 df Au 10.534169 22.559636 19.231181 -0.000201 0.000385 -0.000057 df S 6.464482 22.443446 17.385407 -0.000154 -0.000168 0.000570 df Au 18.907674 18.904405 13.246586 -0.000047 -0.000455 -0.001065 df C 5.493393 16.288847 6.604871 -0.000189 0.000227 -0.000123 df C 12.897205 6.851836 6.681603 -0.000471 0.000467 -0.000283 df C 5.631971 15.374853 19.510334 -0.000487 -0.000435 0.000394 df C 13.612002 6.200750 19.695692 0.000275 -0.000299 0.000360 df C 4.738067 25.178693 18.641574 0.000196 -0.000468 0.000058 df C 4.151085 23.452936 7.501011 0.000849 0.000446 0.000250 df C 15.104769 21.111798 2.986545 0.001110 0.000791 -0.000964 df C 14.337481 19.880894 23.472686 0.000204 -0.000879 0.001091 df C 10.568105 29.732293 19.866029 -0.000365 0.000193 0.000691 df C 22.458176 32.022569 19.735090 -0.000236 0.000293 0.000437 df C 23.350971 31.816129 6.670205 0.000454 0.000096 -0.000624 df C 11.413418 30.134336 6.623220 0.000114 0.000152 -0.000252 df C 22.909556 21.223309 3.007211 -0.000182 0.001079 -0.000532 df C 30.272184 29.381668 7.884091 -0.000284 -0.001115 0.000023 df C 31.400907 27.871650 18.905463 -0.001583 0.000087 -0.000252 df C 21.881011 22.098161 23.535534 -0.001042 0.000472 0.000881 df C 32.471863 20.612826 19.820669 -0.000069 0.000042 0.000373 df C 28.502617 9.272893 19.710363 0.000572 -0.000548 -0.000188 df C 27.919509 8.546163 6.745841 -0.000541 0.000164 0.000560 df C 32.430691 19.738167 6.845330 0.000931 -0.000229 -0.000032 df C 18.995100 14.489095 3.004772 -0.000911 -0.000119 -0.000980 df C 22.324658 3.892920 7.709467 -0.001331 0.000869 0.000449 df C 20.475359 3.542467 18.717303 0.000198 -0.000415 -0.000093 df C 20.140346 14.556547 23.508566 0.000416 0.000703 0.000738 df H 4.634072 14.737920 5.533215 0.000213 0.000452 0.000441 df H 6.826738 17.332058 5.417304 -0.001096 -0.000253 0.000239 df H 4.009169 17.566978 7.270750 0.000957 -0.000277 -0.000175 df H 12.079460 6.494279 8.548625 0.000061 0.000178 0.000005 df H 14.614765 5.716712 6.433898 0.000199 0.000338 -0.000078 df H 11.516456 6.408699 5.197679 -0.000507 -0.000470 -0.000135 df H 4.868087 14.061312 20.922488 -0.000480 -0.000222 0.000090 df H 5.173953 14.720739 17.602982 -0.000118 0.000197 0.000358 df H 4.857073 17.276079 19.801869 -0.000068 0.000027 0.000074 df H 14.634870 4.551121 18.970915 0.000435 0.000046 0.000017 df H 11.924057 5.579030 20.723350 0.000018 0.000443 -0.000927 df H 14.853823 7.296866 20.935380 0.000048 -0.000923 0.000077 df H 4.527920 24.899458 20.686842 0.000026 -0.000235 0.000591 df H 2.875087 25.211369 17.730852 -0.000080 -0.000085 -0.000581 df H 5.735887 26.951095 18.268341 0.000180 0.000594 0.000221 df H 3.780297 21.461558 7.907812 0.000047 -0.000281 -0.000279 df H 4.183130 23.764462 5.450371 0.000031 -0.000092 -0.000403 df H 2.688964 24.635772 8.376609 -0.000254 -0.000017 0.000271 df H 13.886710 21.783685 1.452119 0.000052 -0.000380 0.000585 df H 16.653067 19.971456 2.211224 0.000304 -0.000163 -0.000254 df H 15.871601 22.709113 4.049833 -0.000040 -0.000994 -0.000128 df H 16.222241 19.660978 24.298348 -0.001306 -0.000156 -0.000234 df H 13.837657 18.182363 22.412162 0.000717 0.001594 0.000374 df H 12.955516 20.224253 24.976534 0.000909 -0.000182 -0.000271 df H 10.947636 28.108506 21.090606 -0.000651 0.000245 -0.000035 df H 8.619201 29.628401 19.170277 -0.000086 -0.000752 -0.000057 df H 10.851164 31.506433 20.900277 0.000307 -0.000022 -0.000469 df H 22.070946 32.809596 17.861984 0.000080 -0.000335 0.000427 df H 24.496465 31.716663 19.952422 -0.000268 -0.000072 -0.000084 df H 21.756492 33.304243 21.206387 0.000091 0.000614 -0.000236 df H 22.495056 33.392893 5.632414 0.000011 0.000045 0.000842 df H 23.530728 30.153251 5.450393 0.000418 0.000267 0.000075 df H 25.220660 32.377334 7.362848 0.000057 -0.000483 -0.000127 df H 9.578790 29.222586 6.303293 -0.000264 0.000067 -0.000312 df H 11.775326 31.558328 5.160241 -0.000043 0.000339 0.000199 df H 11.441974 31.016151 8.493080 0.000172 -0.000114 -0.000329 df H 24.103459 22.006568 1.501755 0.000083 0.000263 -0.000448 df H 21.192092 20.402149 2.178698 -0.000573 -0.000841 -0.000676 df H 23.945781 19.766202 4.054289 0.000308 -0.000582 0.000386 df H 30.519125 29.276611 5.825924 0.000147 0.000120 -0.000741 df H 32.043654 29.989223 8.778050 0.000249 0.000123 0.000431 df H 28.759251 30.714281 8.347634 -0.000378 0.000684 -0.000153 df H 32.374037 29.481413 18.032610 -0.000019 -0.000303 -0.000083 df H 32.413882 26.124865 18.467814 0.000141 -0.000131 -0.000003 df H 31.298071 28.140692 20.960479 0.000375 0.000248 0.000614 df H 20.803645 20.526887 24.351266 -0.000157 0.000116 -0.000037 df H 20.611473 23.342727 22.484072 0.000476 -0.001096 0.000396 df H 22.840550 23.148878 25.039693 0.000085 -0.000684 -0.000688 df H 33.393142 22.341144 19.141282 -0.000170 0.000405 -0.000562 df H 33.843047 19.452546 20.855926 -0.000138 -0.000194 -0.000497 df H 30.869653 21.104342 21.037827 -0.000057 0.000011 0.000307 df H 29.471267 9.248321 17.885951 -0.000262 -0.000370 0.001329 df H 27.237309 7.641765 19.852000 0.001029 0.001439 -0.000139 df H 29.882995 9.251180 21.253400 -0.000599 -0.000044 -0.000679 df H 27.526445 6.633269 7.436425 -0.000279 0.000157 -0.000099 df H 29.730224 8.554069 5.738572 -0.000227 0.000409 0.001131 df H 26.392186 9.161903 5.492183 0.000310 -0.001033 -0.000600 df H 32.538165 21.793756 6.600161 -0.000517 -0.000169 -0.000259 df H 33.528398 18.777103 5.370990 0.000236 -0.000109 -0.000191 df H 33.127880 19.212766 8.720547 -0.000102 0.000044 0.000008 df H 18.962660 13.027041 1.535938 0.000262 0.000167 0.000211 df H 19.257191 16.354157 2.137807 -0.000479 0.000386 0.000128 df H 17.233459 14.468310 4.084551 0.000896 0.000775 -0.000211 df H 22.213373 3.870506 5.637421 0.000338 -0.000146 -0.000703 df H 21.893493 2.005528 8.457414 -0.000083 -0.000504 -0.000058 df H 24.220967 4.466098 8.305067 0.000602 0.000242 0.000062 df H 20.610960 3.570280 20.787174 0.000288 0.000156 0.000464 df H 21.535185 1.926864 17.961535 0.000669 -0.000198 -0.000022 df H 18.493275 3.440567 18.132949 -0.000947 0.000156 -0.000165 df H 21.928189 14.881557 22.529322 -0.001368 -0.000018 0.001133 df H 20.417995 13.227130 25.071444 -0.000253 0.000706 -0.000913 df H 19.408362 16.349662 24.236357 0.000783 -0.001024 -0.000391 df binding energy -20.8227632Ha -566.61646eV -13066.742kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.4452928Ha Electrostatic = -2.6339119Ha Exchange-correlation = 7.3409494Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3904302Ha ===================== Total DFT-D energy = -18979.0051733Ha Total Energy Binding E Time Iter Ef -18979.005173Ha -20.8227632Ha 105.1m 15 Df binding energy extrapolated to T=0K -20.8227632 Ha -566.61646 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 113 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.907034 11.224894 9.391404 2 S 7.639554 11.996701 11.327482 3 Au 8.399498 9.837653 4.644191 4 S 6.998821 10.060817 2.657805 5 Au 9.535929 12.860433 7.034113 6 Au 11.551284 14.104848 8.629452 7 Au 7.232556 13.378226 5.403936 8 Au 7.752634 8.179650 6.983804 9 Au 5.673523 9.304220 8.591482 10 Au 8.480107 5.936139 5.379384 11 Au 12.328601 11.909368 7.044099 12 Au 14.488134 10.753090 8.227234 13 Au 11.636257 14.227698 5.810043 14 Au 14.297419 10.704659 5.425708 15 Au 7.208916 11.069151 7.014857 16 S 4.799588 8.250774 10.572296 17 S 15.394269 9.978749 3.414149 18 Au 12.701080 8.979086 7.035115 19 Au 11.589731 10.313309 9.384771 20 S 12.858976 10.956596 11.359336 21 Au 10.670402 11.516624 4.655632 22 S 11.600800 12.612323 2.683935 23 Au 12.759114 6.615586 8.618638 24 S 11.308988 16.497638 5.001522 25 S 11.071994 15.310329 10.655276 26 Au 10.474677 7.033747 7.025890 27 S 14.049569 6.413836 10.626066 28 Au 12.836191 6.485864 5.797763 29 S 14.959768 5.601789 5.041365 30 S 16.648754 9.966692 9.004731 31 Au 8.389307 5.732654 8.187027 32 S 6.644531 4.253926 8.967898 33 S 7.316696 5.387392 3.355733 34 S 7.329120 14.644969 3.363388 35 Au 9.457330 8.452650 9.370421 36 S 9.377885 7.007937 11.321600 37 Au 10.999600 8.701575 4.659083 38 S 11.510178 7.372957 2.672781 39 Au 7.090627 13.516554 8.204413 40 Au 5.517150 9.337859 5.779001 41 S 3.719656 7.915151 4.982896 42 S 6.692958 15.760405 9.040373 43 Au 5.709350 6.234091 9.805916 44 Au 5.507834 6.641317 4.155406 45 Au 8.874881 15.557618 9.874267 46 Au 9.316980 15.596070 4.159738 47 Au 15.361502 8.192406 9.841623 48 Au 15.188904 7.785877 4.211286 49 Au 11.035807 5.330376 3.760871 50 S 10.540280 3.219680 4.712150 51 Au 11.067512 3.473097 6.993241 52 Au 10.478684 5.229452 10.221718 53 S 11.638112 3.404026 9.273936 54 Au 13.576780 13.243242 3.800459 55 S 15.638633 13.858365 4.782158 56 Au 15.158278 14.167115 7.070844 57 Au 13.853905 12.803513 10.277271 58 S 14.906834 14.713465 9.343799 59 Au 5.441403 11.480576 3.726877 60 S 3.818216 12.938971 4.644680 61 Au 3.737909 12.358827 6.918619 62 Au 5.574442 11.938045 10.176703 63 S 3.420857 11.876560 9.199961 64 Au 10.005510 10.003780 7.009792 65 C 2.906978 8.619686 3.495147 66 C 6.824907 3.625835 3.535752 67 C 2.980311 8.136022 10.324424 68 C 7.203161 3.281295 10.422511 69 C 2.507277 13.323990 9.864696 70 C 2.196660 12.410759 3.969364 71 C 7.993100 11.171882 1.580412 72 C 7.587068 10.520516 12.421210 73 C 5.592400 15.733652 10.512650 74 C 11.884355 16.945614 10.443360 75 C 12.356802 16.836370 3.529720 76 C 6.039721 15.946404 3.504857 77 C 12.123215 11.230891 1.591347 78 C 16.019350 15.548109 4.172081 79 C 16.616645 14.749042 10.004340 80 C 11.578932 11.693843 12.454468 81 C 17.183370 10.907838 10.488646 82 C 15.082935 4.907003 10.430275 83 C 14.774368 4.522435 3.569745 84 C 17.161582 10.444988 3.622393 85 C 10.051774 7.667299 1.590057 86 C 11.813700 2.060044 4.079674 87 C 10.835094 1.874593 9.904770 88 C 10.657812 7.702993 12.440197 89 H 2.452245 7.798971 2.928051 90 H 3.612554 9.171730 2.866714 91 H 2.121561 9.296044 3.847515 92 H 6.392175 3.436624 4.523737 93 H 7.733800 3.025153 3.404672 94 H 6.094246 3.391337 2.750493 95 H 2.576081 7.440926 11.071704 96 H 2.737938 7.789880 9.315097 97 H 2.570252 9.142108 10.478698 98 H 7.744440 2.408350 10.038976 99 H 6.309939 2.952295 10.966324 100 H 7.860305 3.861335 11.078526 101 H 2.396072 13.176226 10.947005 102 H 1.521431 13.341282 9.382763 103 H 3.035301 14.261905 9.667190 104 H 2.000447 11.356967 4.184634 105 H 2.213617 12.575612 2.884212 106 H 1.422938 13.036689 4.432710 107 H 7.348531 11.527430 0.768429 108 H 8.812424 10.568439 1.170129 109 H 8.398889 12.017145 2.143079 110 H 8.584440 10.404142 12.858132 111 H 7.322573 9.621692 11.860006 112 H 6.855764 10.702214 13.217013 113 H 5.793240 14.874381 11.160668 114 H 4.561085 15.678674 10.144474 115 H 5.742189 16.672486 11.059950 116 H 11.679441 17.362090 9.452155 117 H 12.962971 16.783735 10.558367 118 H 11.513040 17.623846 11.221937 119 H 11.903871 17.670758 2.980545 120 H 12.451925 15.956413 2.884224 121 H 13.346198 17.133348 3.896251 122 H 5.068877 15.463927 3.335559 123 H 6.231234 16.699948 2.730682 124 H 6.054832 16.413040 4.494344 125 H 12.755001 11.645374 0.794694 126 H 11.214372 10.796353 1.152917 127 H 12.671562 10.459824 2.145437 128 H 16.150026 15.492515 3.082946 129 H 16.956771 15.869613 4.645144 130 H 15.218740 16.253298 4.417378 131 H 17.131603 15.600892 9.542446 132 H 17.152688 13.824683 9.772746 133 H 16.562226 14.891413 11.091808 134 H 11.008815 10.862361 12.886135 135 H 10.907122 12.352439 11.898059 136 H 12.086699 12.249859 13.250435 137 H 17.670890 11.822424 10.129130 138 H 17.908969 10.293844 11.036481 139 H 16.335517 11.167937 11.132738 140 H 15.595523 4.894001 9.464838 141 H 14.413363 4.043848 10.505226 142 H 15.813400 4.895514 11.246815 143 H 14.566367 3.510175 3.935187 144 H 15.732557 4.526618 3.036722 145 H 13.966144 4.848270 2.906338 146 H 17.218455 11.532759 3.492655 147 H 17.742464 9.936415 2.842205 148 H 17.530519 10.166958 4.614715 149 H 10.034607 6.893613 0.812783 150 H 10.190467 8.654247 1.131279 151 H 9.119554 7.656300 2.161451 152 H 11.754811 2.048183 2.983195 153 H 11.585538 1.061280 4.475471 154 H 12.817184 2.363358 4.394852 155 H 10.906850 1.889311 11.000099 156 H 11.395929 1.019652 9.504835 157 H 9.786219 1.820670 9.595543 158 H 11.603898 7.874981 11.922004 159 H 10.804737 6.999496 13.267237 160 H 10.270463 8.651869 12.825328 ---------------------------------------------------------------------- Energy is -20.822763241 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.434 4.544 Dihedral: 7 39 9 40 -6.899 -5.496 Dihedral: 40 9 31 10 6.105 5.258 Dihedral: 10 31 23 28 -6.598 -5.341 Dihedral: 28 23 12 14 5.675 4.829 Dihedral: 14 12 6 13 -6.536 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 113 -18979.0051733 -0.0003908 0.001594 0.042298 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614414Ha -20.4320045Ha 1.44E-02 105.2m 1 Ef -18978.608134Ha -20.4257235Ha 1.13E-02 105.3m 2 Ef -18978.615769Ha -20.4333585Ha 2.45E-03 105.3m 3 Ef -18978.615111Ha -20.4327011Ha 1.21E-03 105.4m 4 Ef -18978.614998Ha -20.4325875Ha 8.05E-04 105.4m 5 Ef -18978.614963Ha -20.4325530Ha 5.52E-04 105.5m 6 Ef -18978.614962Ha -20.4325521Ha 9.11E-05 105.5m 7 Ef -18978.614983Ha -20.4325728Ha 3.78E-05 105.6m 8 Ef -18978.614987Ha -20.4325768Ha 1.88E-05 105.6m 9 Ef -18978.614988Ha -20.4325782Ha 1.05E-05 105.7m 10 Ef -18978.614989Ha -20.4325793Ha 5.91E-06 105.7m 11 Ef -18978.614990Ha -20.4325803Ha 2.50E-06 105.8m 12 Ef -18978.614991Ha -20.4325809Ha 1.09E-06 105.8m 13 Ef -18978.614991Ha -20.4325811Ha 6.54E-07 105.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17013Ha -4.630eV Energy of Lowest Unoccupied Molecular Orbital: -0.11265Ha -3.065eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.833221 21.212946 17.743472 0.000128 0.000435 0.000161 df S 14.441030 22.658717 21.412440 0.000114 0.000298 0.000131 df Au 15.874094 18.590753 8.777593 0.000607 0.000145 0.000574 df S 13.238402 19.021005 5.020479 -0.000628 -0.000671 0.000075 df Au 18.022229 24.303524 13.292974 -0.000203 0.000196 0.000565 df Au 21.827262 26.648799 16.314274 0.003629 0.006070 0.000502 df Au 13.671925 25.276550 10.210162 -0.005132 0.004200 -0.000501 df Au 14.652192 15.451982 13.189147 -0.000221 0.000052 -0.001057 df Au 10.723916 17.586527 16.232711 -0.006683 0.000044 0.000169 df Au 16.027830 11.219221 10.159292 -0.001322 -0.006725 -0.001105 df Au 23.299984 22.505699 13.315632 -0.000266 -0.000154 -0.000309 df Au 27.380870 20.316834 15.550843 -0.006241 -0.002519 0.000670 df Au 21.995338 26.890403 10.983055 -0.003426 -0.006840 -0.000656 df Au 27.016554 20.235246 10.252161 0.006217 0.001944 0.000046 df Au 13.628984 20.915090 13.254741 0.001042 -0.000315 -0.000317 df S 9.073987 15.599013 19.972439 -0.000080 0.000106 0.000451 df S 29.088808 18.855721 6.455386 0.000057 0.000265 -0.000673 df Au 24.003218 16.965284 13.293182 0.000024 0.000246 -0.000057 df Au 21.905291 19.494320 17.729980 0.000502 -0.000087 0.000133 df S 24.284673 20.714707 21.467485 0.000173 0.000224 -0.000724 df Au 20.169670 21.763739 8.802816 -0.000696 -0.000219 0.000464 df S 21.924805 23.822762 5.061214 0.001789 -0.000469 -0.000508 df Au 24.109450 12.499477 16.285849 0.003692 -0.005774 0.001377 df S 21.373566 31.174233 9.444881 -0.000335 -0.000315 0.000224 df S 20.922824 28.927769 20.144969 0.000270 -0.000032 0.001046 df Au 19.792676 13.289758 13.273444 -0.000307 -0.000381 0.000084 df S 26.542143 12.121163 20.084774 -0.000427 -0.000969 -0.000158 df Au 24.260815 12.257292 10.950031 -0.002517 0.006481 -0.001554 df S 28.268326 10.577811 9.518586 -0.001363 -0.000373 0.000296 df S 31.462354 18.833861 17.026856 -0.000111 0.000059 -0.000927 df Au 15.854421 10.826763 15.468648 0.001184 0.005863 0.001192 df S 12.560038 8.037068 16.957742 0.000715 0.000035 -0.000200 df S 13.827977 10.179689 6.336196 0.000555 0.000091 0.000398 df S 13.851656 27.669213 6.354480 -0.000927 0.000134 -0.000194 df Au 17.878232 15.973802 17.703577 0.000031 -0.000166 0.000840 df S 17.730341 13.254249 21.397719 -0.000159 0.000656 -0.000234 df Au 20.787533 16.447164 8.804440 0.000007 0.000170 0.000264 df S 21.735726 13.938597 5.051692 0.000355 -0.000204 0.000597 df Au 13.393104 25.538307 15.503145 0.004821 -0.004815 0.000388 df Au 10.429959 17.644683 10.918594 0.007161 -0.000152 -0.000555 df S 7.030266 14.959973 9.409487 -0.000454 0.000718 0.000515 df S 12.645995 29.773351 17.090463 0.000200 -0.000165 -0.000882 df Au 10.798101 11.785570 18.535487 0.000061 0.000061 0.000108 df Au 10.412375 12.553714 7.845031 0.000081 -0.000240 -0.000032 df Au 16.769071 29.388488 18.665842 -0.000596 0.000372 0.000037 df Au 17.610932 29.464627 7.861296 0.000787 0.000596 0.000260 df Au 29.023265 15.485653 18.605145 0.000557 0.000607 0.000130 df Au 28.699920 14.707901 7.953765 -0.000375 0.000038 0.000229 df Au 20.855688 10.077722 7.112816 0.000577 -0.000095 -0.000281 df S 19.924760 6.084014 8.904220 0.000164 -0.001164 -0.000067 df Au 20.915034 6.566177 13.215260 0.000061 -0.000142 -0.000042 df Au 19.797815 9.885362 19.313131 0.000461 -0.001244 -0.000301 df S 21.983329 6.434980 17.528301 0.000166 0.001205 0.000464 df Au 25.648104 25.026013 7.179822 -0.001138 0.000546 -0.000616 df S 29.547218 26.198306 9.031236 0.000768 0.000266 -0.001562 df Au 28.642478 26.774752 13.361550 0.000243 0.000244 0.001559 df Au 26.174892 24.194782 19.418766 -0.000366 -0.000519 0.000399 df S 28.174066 27.798687 17.657839 0.002201 0.001064 -0.000085 df Au 10.287466 21.692934 7.046628 -0.000352 0.000325 -0.000224 df S 7.212028 24.443288 8.778822 -0.000924 0.000396 0.000258 df Au 7.063844 23.354976 13.075420 -0.000718 0.000145 -0.000990 df Au 10.537494 22.558042 19.235840 -0.000239 0.000247 -0.000097 df S 6.467299 22.449568 17.389132 -0.000104 -0.000341 0.000464 df Au 18.910369 18.906848 13.248430 -0.000046 -0.000169 -0.000880 df C 5.500029 16.288620 6.593664 0.000145 -0.000004 0.000146 df C 12.898675 6.852845 6.687151 -0.000313 0.000609 -0.000069 df C 5.639966 15.373517 19.499995 0.000114 -0.000390 0.000359 df C 13.611457 6.206523 19.711905 0.000220 -0.000160 0.000177 df C 4.742972 25.191293 18.638726 0.000061 -0.000151 0.000187 df C 4.148197 23.441689 7.503862 0.000732 0.000324 0.000141 df C 15.113376 21.135931 2.998514 0.000942 0.000544 -0.000736 df C 14.331795 19.861428 23.464572 0.000064 -0.000366 0.000694 df C 10.576762 29.728482 19.881594 -0.000294 0.000207 0.000631 df C 22.453507 32.016805 19.728881 -0.000469 -0.000053 0.000345 df C 23.342739 31.810793 6.654944 0.000292 0.000038 -0.000420 df C 11.419769 30.129191 6.625776 0.000370 -0.000125 -0.000146 df C 22.912777 21.206006 3.015403 -0.000365 0.001046 -0.000009 df C 30.266101 29.392385 7.889958 -0.000300 -0.001160 0.000087 df C 31.402362 27.859351 18.902228 -0.001678 -0.000069 -0.000297 df C 21.867502 22.119362 23.529606 -0.000856 0.000388 0.000796 df C 32.470037 20.610847 19.833337 -0.000221 -0.000171 0.000094 df C 28.496827 9.280019 19.704185 0.000232 0.000269 -0.000058 df C 27.918795 8.547346 6.730251 -0.000399 0.000405 0.000692 df C 32.424350 19.738034 6.852782 0.000235 -0.000335 0.000106 df C 18.974725 14.482206 3.011383 -0.000726 -0.000014 -0.000879 df C 22.336482 3.898768 7.711601 -0.001038 0.000793 0.000264 df C 20.459528 3.543941 18.714116 -0.000105 -0.000470 0.000129 df C 20.158136 14.560316 23.502695 0.000030 0.000331 0.000327 df H 4.645939 14.735525 5.519464 -0.000027 0.000335 0.000365 df H 6.832900 17.337238 5.407924 -0.000846 0.000006 -0.000090 df H 4.007458 17.561349 7.254244 0.000645 -0.000174 -0.000155 df H 12.084897 6.500448 8.557810 -0.000141 0.000279 0.000327 df H 14.614253 5.714999 6.431639 0.000405 0.000192 -0.000314 df H 11.513724 6.410876 5.206371 -0.000470 -0.000357 -0.000329 df H 4.877015 14.052773 20.907360 -0.000591 -0.000353 0.000353 df H 5.186517 14.725970 17.588661 -0.000056 0.000194 0.000118 df H 4.857718 17.271214 19.798556 -0.000143 0.000126 0.000147 df H 14.619092 4.545491 18.991802 0.000317 0.000005 -0.000022 df H 11.923244 5.599564 20.749194 -0.000148 0.000233 -0.000830 df H 14.865782 7.302387 20.940064 0.000148 -0.000709 0.000088 df H 4.535054 24.921200 20.685581 0.000105 -0.000153 0.000658 df H 2.880651 25.218721 17.726228 -0.000085 -0.000217 -0.000765 df H 5.741579 26.961344 18.258067 0.000121 0.000503 0.000330 df H 3.773385 21.453398 7.918263 -0.000003 -0.000002 -0.000443 df H 4.180376 23.742782 5.451729 0.000003 -0.000311 -0.000427 df H 2.690449 24.630780 8.377647 -0.000043 -0.000026 0.000443 df H 13.893112 21.825983 1.472192 -0.000132 -0.000167 0.000253 df H 16.657306 19.998549 2.208279 0.000400 -0.000416 -0.000315 df H 15.884661 22.722729 4.076356 -0.000041 -0.000679 0.000162 df H 16.215916 19.631065 24.292271 -0.000930 -0.000063 0.000058 df H 13.825970 18.170990 22.392080 0.000459 0.001433 0.000007 df H 12.950648 20.197163 24.972467 0.000763 -0.000284 0.000109 df H 10.947280 28.093984 21.095885 -0.000555 0.000014 0.000122 df H 8.623389 29.646562 19.192445 -0.000286 -0.000757 -0.000249 df H 10.880037 31.495816 20.924508 0.000446 0.000338 -0.000215 df H 22.063954 32.794244 17.851310 0.000007 -0.000295 0.000072 df H 24.492546 31.711526 19.945851 -0.000119 -0.000193 0.000007 df H 21.754866 33.305929 21.196577 0.000050 0.000802 0.000054 df H 22.472876 33.373102 5.605193 -0.000058 0.000336 0.000623 df H 23.533653 30.138758 5.448262 0.000365 0.000023 -0.000039 df H 25.209186 32.392778 7.340905 0.000132 -0.000402 -0.000050 df H 9.585707 29.217973 6.299113 -0.000249 -0.000122 -0.000464 df H 11.784804 31.556388 5.165741 0.000034 0.000440 -0.000024 df H 11.446784 31.006040 8.498761 0.000261 -0.000052 -0.000053 df H 24.096440 21.983116 1.499851 -0.000166 0.000188 -0.000168 df H 21.197581 20.371699 2.196764 -0.000450 -0.000586 -0.000801 df H 23.961912 19.765789 4.069892 0.000172 0.000019 0.000318 df H 30.507381 29.297888 5.831737 0.000009 0.000245 -0.000349 df H 32.039248 29.993853 8.782866 0.000000 0.000010 0.000360 df H 28.757291 30.723902 8.362663 0.000096 0.000274 -0.000300 df H 32.374754 29.469136 18.031743 -0.000273 -0.000696 -0.000009 df H 32.415591 26.115724 18.461665 -0.000096 0.000511 0.000204 df H 31.300621 28.123607 20.956443 0.000339 0.000099 0.000109 df H 20.790932 20.552421 24.355956 -0.000195 -0.000031 0.000011 df H 20.597598 23.354546 22.466341 0.000397 -0.001050 0.000029 df H 22.826601 23.180507 25.028584 0.000309 -0.000532 -0.000245 df H 33.415175 22.328508 19.158105 -0.000081 0.000555 -0.000408 df H 33.824663 19.442156 20.882073 0.000125 -0.000244 -0.000429 df H 30.865175 21.125120 21.038869 -0.000185 0.000202 0.000507 df H 29.469669 9.263986 17.880495 -0.000229 -0.000502 0.000878 df H 27.234296 7.644400 19.830793 0.000950 0.001178 -0.000236 df H 29.872536 9.249713 21.252278 -0.000543 -0.000031 -0.000385 df H 27.533201 6.630014 7.414030 -0.000276 0.000028 -0.000098 df H 29.726419 8.562293 5.716195 -0.000033 0.000257 0.000971 df H 26.384220 9.162563 5.483947 0.000098 -0.000987 -0.000709 df H 32.532917 21.793489 6.600002 -0.000449 0.000074 -0.000530 df H 33.523875 18.775712 5.379785 0.000234 -0.000085 -0.000414 df H 33.119939 19.215233 8.730582 -0.000038 -0.000162 0.000391 df H 18.935530 13.008907 1.552530 0.000281 -0.000077 -0.000087 df H 19.235882 16.341178 2.130688 -0.000356 0.000450 0.000081 df H 17.218857 14.469166 4.101223 0.000882 0.000690 0.000083 df H 22.231777 3.880975 5.639783 0.000237 -0.000121 -0.000565 df H 21.903909 2.011357 8.456109 -0.000041 -0.000159 -0.000033 df H 24.227060 4.473065 8.319111 0.000122 0.000139 0.000124 df H 20.583520 3.571004 20.785148 0.000484 0.000100 0.000693 df H 21.527975 1.930972 17.964236 0.000714 -0.000180 -0.000075 df H 18.483046 3.439677 18.111355 -0.000923 0.000148 -0.000451 df H 21.946196 14.878709 22.519507 -0.001055 0.000045 0.000988 df H 20.435289 13.231965 25.067577 -0.000242 0.000635 -0.000652 df H 19.438150 16.358164 24.234260 0.000730 -0.000702 -0.000159 df binding energy -20.8231977Ha -566.62828eV -13067.015kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.4699187Ha Electrostatic = -2.6108582Ha Exchange-correlation = 7.3422735Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3906166Ha ===================== Total DFT-D energy = -18979.0056077Ha Total Energy Binding E Time Iter Ef -18979.005608Ha -20.8231977Ha 106.1m 15 Df binding energy extrapolated to T=0K -20.8231977 Ha -566.62828 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 114 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.907757 11.225408 9.389441 2 S 7.641864 11.990477 11.330975 3 Au 8.400209 9.837803 4.644902 4 S 7.005461 10.065483 2.656723 5 Au 9.536953 12.860871 7.034339 6 Au 11.550489 14.101937 8.633142 7 Au 7.234871 13.375774 5.402985 8 Au 7.753606 8.176837 6.979396 9 Au 5.674852 9.306389 8.589981 10 Au 8.481562 5.936956 5.376066 11 Au 12.329821 11.909503 7.046329 12 Au 14.489333 10.751205 8.229152 13 Au 11.639431 14.229789 5.811982 14 Au 14.296544 10.708031 5.425210 15 Au 7.212148 11.067789 7.014107 16 S 4.801747 8.254642 10.568960 17 S 15.393134 9.978018 3.416043 18 Au 12.701956 8.977642 7.034449 19 Au 11.591781 10.315950 9.382301 20 S 12.850896 10.961751 11.360104 21 Au 10.673330 11.516875 4.658249 22 S 11.602107 12.606463 2.678279 23 Au 12.758171 6.614438 8.618100 24 S 11.310404 16.496694 4.998016 25 S 11.071882 15.307916 10.660259 26 Au 10.473833 7.032637 7.024004 27 S 14.045497 6.414243 10.628405 28 Au 12.838270 6.486280 5.794507 29 S 14.958954 5.597537 5.037019 30 S 16.649161 9.966450 9.010224 31 Au 8.389798 5.729276 8.185656 32 S 6.646486 4.253033 8.973650 33 S 7.317450 5.386860 3.352970 34 S 7.329981 14.641917 3.362646 35 Au 9.460753 8.452972 9.368330 36 S 9.382492 7.013847 11.323185 37 Au 11.000289 8.703464 4.659109 38 S 11.502051 7.375988 2.673241 39 Au 7.087325 13.514290 8.203911 40 Au 5.519297 9.337164 5.777871 41 S 3.720257 7.916477 4.979286 42 S 6.691972 15.755379 9.043884 43 Au 5.714109 6.236655 9.808557 44 Au 5.509992 6.643139 4.151411 45 Au 8.873810 15.551718 9.877538 46 Au 9.319304 15.592009 4.160019 47 Au 15.358450 8.194655 9.845419 48 Au 15.187344 7.783086 4.208951 49 Au 11.036355 5.332901 3.763940 50 S 10.543729 3.219521 4.711910 51 Au 11.067759 3.474671 6.993215 52 Au 10.476553 5.231108 10.220069 53 S 11.633077 3.405245 9.275578 54 Au 13.572392 13.243196 3.799398 55 S 15.635715 13.863547 4.779124 56 Au 15.156947 14.168589 7.070628 57 Au 13.851156 12.803327 10.275968 58 S 14.909074 14.710432 9.344126 59 Au 5.443892 11.479406 3.728915 60 S 3.816441 12.934831 4.645552 61 Au 3.738025 12.358921 6.919214 62 Au 5.576202 11.937202 10.179168 63 S 3.422347 11.879800 9.201933 64 Au 10.006936 10.005073 7.010767 65 C 2.910490 8.619567 3.489217 66 C 6.825685 3.626369 3.538688 67 C 2.984541 8.135315 10.318953 68 C 7.202873 3.284351 10.431091 69 C 2.509873 13.330658 9.863189 70 C 2.195132 12.404808 3.970873 71 C 7.997654 11.184653 1.586745 72 C 7.584059 10.510215 12.416917 73 C 5.596981 15.731635 10.520887 74 C 11.881884 16.942564 10.440074 75 C 12.352446 16.833547 3.521644 76 C 6.043081 15.943681 3.506210 77 C 12.124920 11.221735 1.595682 78 C 16.016131 15.553780 4.175186 79 C 16.617414 14.742534 10.002628 80 C 11.571783 11.705062 12.451331 81 C 17.182404 10.906791 10.495350 82 C 15.079871 4.910775 10.427005 83 C 14.773990 4.523061 3.561495 84 C 17.158227 10.444918 3.626336 85 C 10.040992 7.663654 1.593555 86 C 11.819958 2.063139 4.080803 87 C 10.826716 1.875373 9.903083 88 C 10.667226 7.704987 12.437091 89 H 2.458525 7.797704 2.920775 90 H 3.615815 9.174471 2.861750 91 H 2.120656 9.293066 3.838781 92 H 6.395052 3.439889 4.528598 93 H 7.733530 3.024247 3.403477 94 H 6.092800 3.392489 2.755093 95 H 2.580805 7.436407 11.063698 96 H 2.744586 7.792648 9.307518 97 H 2.570594 9.139533 10.476945 98 H 7.736090 2.405370 10.050029 99 H 6.309509 2.963162 10.980001 100 H 7.866633 3.864257 11.081005 101 H 2.399847 13.187731 10.946338 102 H 1.524375 13.345172 9.380316 103 H 3.038313 14.267329 9.661753 104 H 1.996790 11.352649 4.190165 105 H 2.212160 12.564139 2.884931 106 H 1.423725 13.034047 4.433260 107 H 7.351918 11.549813 0.779050 108 H 8.814667 10.582776 1.168571 109 H 8.405801 12.024350 2.157115 110 H 8.581093 10.388312 12.854916 111 H 7.316388 9.615674 11.849379 112 H 6.853188 10.687879 13.214860 113 H 5.793051 14.866696 11.163462 114 H 4.563301 15.688285 10.156204 115 H 5.757467 16.666868 11.072773 116 H 11.675742 17.353966 9.446506 117 H 12.960897 16.781017 10.554890 118 H 11.512179 17.624739 11.216745 119 H 11.892134 17.660285 2.966140 120 H 12.453473 15.948744 2.883096 121 H 13.340127 17.141520 3.884639 122 H 5.072538 15.461485 3.333347 123 H 6.236250 16.698921 2.733592 124 H 6.057377 16.407690 4.497350 125 H 12.751287 11.632964 0.793687 126 H 11.217277 10.780239 1.162477 127 H 12.680098 10.459605 2.153694 128 H 16.143811 15.503775 3.086022 129 H 16.954440 15.872063 4.647692 130 H 15.217703 16.258389 4.425331 131 H 17.131982 15.594395 9.541988 132 H 17.153592 13.819846 9.769493 133 H 16.563576 14.882372 11.089672 134 H 11.002087 10.875873 12.888617 135 H 10.899780 12.358694 11.888675 136 H 12.079317 12.266596 13.244556 137 H 17.682549 11.815738 10.138032 138 H 17.899241 10.288346 11.050317 139 H 16.333147 11.178932 11.133290 140 H 15.594677 4.902290 9.461950 141 H 14.411769 4.045243 10.494004 142 H 15.807865 4.894737 11.246221 143 H 14.569943 3.508452 3.923336 144 H 15.730544 4.530970 3.024880 145 H 13.961928 4.848619 2.901980 146 H 17.215678 11.532618 3.492571 147 H 17.740071 9.935679 2.846860 148 H 17.526317 10.168263 4.620025 149 H 10.020251 6.884017 0.821564 150 H 10.179190 8.647379 1.127512 151 H 9.111827 7.656753 2.170274 152 H 11.764550 2.053724 2.984445 153 H 11.591050 1.064364 4.474780 154 H 12.820408 2.367044 4.402284 155 H 10.892330 1.889694 10.999027 156 H 11.392114 1.021826 9.506264 157 H 9.780807 1.820199 9.584116 158 H 11.613427 7.873474 11.916810 159 H 10.813889 7.002054 13.265191 160 H 10.286226 8.656368 12.824218 ---------------------------------------------------------------------- Energy is -20.823197656 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.540 4.544 Dihedral: 7 39 9 40 -6.973 -5.496 Dihedral: 40 9 31 10 6.191 5.258 Dihedral: 10 31 23 28 -6.652 -5.341 Dihedral: 28 23 12 14 5.795 4.829 Dihedral: 14 12 6 13 -6.619 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 114 -18979.0056077 -0.0004344 0.002201 0.029497 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614765Ha -20.4323554Ha 1.44E-02 106.2m 1 Ef -18978.608336Ha -20.4259262Ha 1.13E-02 106.2m 2 Ef -18978.615963Ha -20.4335525Ha 2.46E-03 106.3m 3 Ef -18978.615298Ha -20.4328881Ha 1.21E-03 106.3m 4 Ef -18978.615185Ha -20.4327754Ha 8.00E-04 106.4m 5 Ef -18978.615151Ha -20.4327414Ha 5.46E-04 106.4m 6 Ef -18978.615152Ha -20.4327422Ha 9.12E-05 106.5m 7 Ef -18978.615173Ha -20.4327632Ha 3.78E-05 106.5m 8 Ef -18978.615177Ha -20.4327671Ha 1.86E-05 106.6m 9 Ef -18978.615179Ha -20.4327685Ha 1.06E-05 106.6m 10 Ef -18978.615180Ha -20.4327698Ha 5.37E-06 106.6m 11 Ef -18978.615181Ha -20.4327707Ha 2.38E-06 106.7m 12 Ef -18978.615181Ha -20.4327713Ha 1.02E-06 106.7m 13 Ef -18978.615182Ha -20.4327715Ha 6.18E-07 106.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16996Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11271Ha -3.067eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.834796 21.212472 17.739390 0.000282 0.000311 -0.000169 df S 14.445765 22.650444 21.416330 0.000266 -0.000051 0.000430 df Au 15.873577 18.590245 8.778797 0.000269 0.000086 0.000422 df S 13.249288 19.026436 5.020223 -0.000041 -0.000418 0.000039 df Au 18.024168 24.304938 13.292036 -0.000139 0.000063 0.000551 df Au 21.825334 26.644595 16.320483 0.003655 0.006078 0.000598 df Au 13.675716 25.274223 10.208267 -0.005109 0.004301 -0.000691 df Au 14.653966 15.446708 13.182227 -0.000228 -0.000183 -0.001368 df Au 10.724068 17.589790 16.230665 -0.006995 -0.000055 0.000554 df Au 16.029349 11.221106 10.153610 -0.001284 -0.006622 -0.001021 df Au 23.302390 22.506370 13.319573 -0.000341 -0.000353 -0.000054 df Au 27.382305 20.313682 15.552669 -0.006257 -0.002469 0.000766 df Au 22.000407 26.894843 10.987399 -0.003411 -0.006494 -0.000790 df Au 27.016124 20.240452 10.249692 0.006480 0.001986 -0.000392 df Au 13.633019 20.913414 13.254515 0.001079 -0.000310 -0.000241 df S 9.077941 15.605886 19.965780 -0.000330 0.000238 0.000023 df S 29.087447 18.854699 6.459243 0.000494 0.000293 -0.000440 df Au 24.004886 16.962069 13.292259 -0.000040 0.000054 -0.000017 df Au 21.908669 19.499208 17.724565 0.000596 0.000039 -0.000097 df S 24.272351 20.720996 21.467898 -0.000437 0.000457 -0.000725 df Au 20.174491 21.762694 8.807375 -0.000628 -0.000386 0.000687 df S 21.922640 23.815213 5.053308 0.001945 -0.001000 -0.001289 df Au 24.107912 12.497669 16.284552 0.003693 -0.005878 0.001301 df S 21.374794 31.172878 9.440068 -0.000153 -0.000517 0.000116 df S 20.922640 28.923735 20.151837 0.000350 0.000105 0.001100 df Au 19.791435 13.288130 13.270350 -0.000537 -0.000343 0.000162 df S 26.535702 12.123119 20.089871 -0.000191 -0.001065 0.000148 df Au 24.262984 12.256982 10.947405 -0.002602 0.006503 -0.001680 df S 28.270445 10.573099 9.512079 -0.001356 -0.000280 0.000530 df S 31.462423 18.831750 17.036599 -0.000171 -0.000086 -0.000748 df Au 15.854558 10.823079 15.464811 0.001279 0.005924 0.001149 df S 12.560744 8.036557 16.965936 0.000847 -0.000142 -0.000036 df S 13.828334 10.178260 6.330752 0.000194 -0.000008 0.000244 df S 13.854063 27.664038 6.353544 -0.001070 0.000238 -0.000117 df Au 17.883966 15.975316 17.698058 0.000123 -0.000068 0.000638 df S 17.736005 13.263005 21.398429 0.000048 0.000733 0.000014 df Au 20.788642 16.449788 8.805260 0.000136 0.000059 0.000034 df S 21.723704 13.944542 5.054128 -0.000411 0.000132 0.000576 df Au 13.389482 25.535230 15.501479 0.004710 -0.004667 0.000388 df Au 10.434817 17.643516 10.918025 0.007414 -0.000011 -0.000388 df S 7.032687 14.960069 9.403503 -0.000527 0.000548 0.000595 df S 12.645783 29.765553 17.095977 0.000064 -0.000450 -0.000806 df Au 10.805251 11.790552 18.538696 0.000082 0.000120 0.000217 df Au 10.416270 12.556246 7.838539 0.000195 -0.000196 -0.000130 df Au 16.768775 29.378385 18.671012 -0.000655 0.000317 0.000092 df Au 17.613193 29.457134 7.862025 0.000815 0.000556 0.000272 df Au 29.017091 15.488092 18.611097 0.000627 0.000687 -0.000006 df Au 28.698633 14.704261 7.949814 -0.000432 -0.000036 0.000089 df Au 20.856693 10.083159 7.119629 0.000644 -0.000003 -0.000061 df S 19.929885 6.086818 8.904736 0.000231 -0.001039 -0.000011 df Au 20.915071 6.570811 13.215569 0.000059 -0.000057 -0.000102 df Au 19.792721 9.890163 19.309424 0.000454 -0.001266 -0.000526 df S 21.975053 6.437097 17.530184 -0.000023 0.001148 0.000497 df Au 25.640261 25.025165 7.180341 -0.001286 0.000312 -0.000387 df S 29.540093 26.205464 9.028644 0.000745 0.000630 -0.001588 df Au 28.638109 26.775791 13.359260 0.000263 0.000263 0.001451 df Au 26.170966 24.193688 19.415869 -0.000344 -0.000276 0.000208 df S 28.173335 27.791132 17.658228 0.001989 0.000689 0.000178 df Au 10.292417 21.688399 7.050839 -0.000177 0.000253 -0.000150 df S 7.212511 24.435102 8.780648 -0.000828 0.000412 0.000495 df Au 7.067166 23.353765 13.078030 -0.000698 0.000162 -0.000961 df Au 10.541789 22.557057 19.239588 -0.000198 0.000062 -0.000077 df S 6.471432 22.454328 17.391824 -0.000001 -0.000369 0.000212 df Au 18.912730 18.909438 13.251431 -0.000022 0.000085 -0.000473 df C 5.505415 16.287469 6.584889 0.000461 -0.000258 0.000446 df C 12.901652 6.852695 6.692801 -0.000110 0.000475 0.000145 df C 5.647563 15.373858 19.490146 0.000556 -0.000242 0.000303 df C 13.609391 6.212563 19.723900 0.000171 -0.000064 -0.000086 df C 4.745975 25.199534 18.635857 -0.000153 0.000246 0.000302 df C 4.146320 23.433991 7.506603 0.000262 0.000132 -0.000083 df C 15.116174 21.153420 3.010103 0.000471 0.000058 -0.000295 df C 14.326583 19.848623 23.456184 -0.000088 0.000539 -0.000016 df C 10.585231 29.725814 19.892030 -0.000142 0.000130 0.000325 df C 22.450734 32.011148 19.722767 -0.000562 -0.000303 0.000209 df C 23.334231 31.806887 6.644145 0.000053 -0.000029 -0.000113 df C 11.424618 30.123978 6.629336 0.000373 -0.000262 -0.000058 df C 22.915086 21.193775 3.022786 -0.000411 0.000395 0.000279 df C 30.263184 29.400505 7.895067 -0.000135 -0.000713 0.000029 df C 31.403398 27.851010 18.899367 -0.001036 -0.000163 -0.000128 df C 21.860291 22.136230 23.523250 -0.000313 0.000083 0.000437 df C 32.469175 20.607885 19.843048 -0.000318 -0.000200 -0.000197 df C 28.490097 9.285428 19.698689 -0.000163 0.001119 0.000111 df C 27.920031 8.548823 6.717568 -0.000236 0.000471 0.000633 df C 32.418310 19.739357 6.859842 -0.000424 -0.000341 0.000178 df C 18.961419 14.474826 3.018794 -0.000236 0.000092 -0.000512 df C 22.344944 3.902817 7.712872 -0.000204 0.000312 -0.000201 df C 20.448461 3.546507 18.711334 -0.000506 -0.000459 0.000426 df C 20.171105 14.561290 23.496120 -0.000590 -0.000224 -0.000322 df H 4.656306 14.732111 5.507821 -0.000313 0.000109 0.000238 df H 6.838295 17.341909 5.401179 -0.000450 0.000314 -0.000465 df H 4.004292 17.554567 7.241768 0.000183 0.000036 -0.000084 df H 12.088881 6.504885 8.564923 -0.000237 0.000361 0.000418 df H 14.615017 5.712854 6.433030 0.000312 0.000167 -0.000481 df H 11.515770 6.412487 5.213241 -0.000213 -0.000101 -0.000307 df H 4.886510 14.049101 20.895215 -0.000582 -0.000339 0.000478 df H 5.197570 14.729277 17.576777 0.000017 0.000215 0.000012 df H 4.858856 17.268091 19.792831 -0.000172 0.000012 0.000202 df H 14.605609 4.542798 19.008282 0.000151 -0.000018 -0.000020 df H 11.921912 5.615514 20.769169 -0.000244 0.000022 -0.000736 df H 14.872399 7.309502 20.943131 0.000219 -0.000471 0.000114 df H 4.541249 24.938181 20.683803 0.000157 -0.000046 0.000557 df H 2.884016 25.220145 17.723572 0.000071 -0.000327 -0.000798 df H 5.743328 26.967471 18.247400 -0.000021 0.000191 0.000452 df H 3.766527 21.449413 7.929191 0.000005 0.000361 -0.000567 df H 4.180017 23.725716 5.453567 -0.000004 -0.000467 -0.000330 df H 2.694510 24.630851 8.378102 0.000230 -0.000104 0.000518 df H 13.894768 21.855480 1.489162 -0.000144 -0.000022 0.000052 df H 16.659149 20.022415 2.207890 0.000408 -0.000516 -0.000373 df H 15.888476 22.734689 4.096777 -0.000061 -0.000446 0.000331 df H 16.210762 19.609751 24.287250 -0.000234 0.000010 0.000450 df H 13.815092 18.162881 22.375077 0.000097 0.000959 -0.000448 df H 12.944723 20.178078 24.967517 0.000391 -0.000355 0.000651 df H 10.949146 28.084302 21.099675 -0.000437 -0.000116 0.000217 df H 8.628252 29.662172 19.209696 -0.000349 -0.000639 -0.000310 df H 10.903098 31.487944 20.941427 0.000473 0.000572 -0.000053 df H 22.057240 32.781710 17.842611 -0.000059 -0.000305 -0.000175 df H 24.490386 31.706661 19.937859 -0.000057 -0.000231 0.000099 df H 21.755812 33.304518 21.189348 0.000038 0.000851 0.000271 df H 22.454479 33.357808 5.584776 -0.000075 0.000470 0.000417 df H 23.532927 30.128491 5.446950 0.000274 -0.000103 -0.000119 df H 25.198415 32.404884 7.324046 0.000179 -0.000285 0.000016 df H 9.591325 29.213087 6.299671 -0.000080 -0.000140 -0.000530 df H 11.791017 31.551706 5.170062 0.000090 0.000363 -0.000120 df H 11.451613 30.998045 8.503974 0.000295 -0.000042 0.000099 df H 24.092527 21.963577 1.500896 -0.000579 -0.000112 0.000221 df H 21.203234 20.353216 2.210038 0.000195 0.000033 -0.000646 df H 23.970956 19.768294 4.084295 -0.000208 0.000970 -0.000061 df H 30.497809 29.313271 5.837178 -0.000109 0.000333 0.000123 df H 32.038620 29.993968 8.785832 -0.000354 -0.000152 0.000201 df H 28.759124 30.730859 8.377087 0.000607 -0.000284 -0.000437 df H 32.371530 29.463073 18.031138 -0.000478 -0.001002 0.000051 df H 32.417114 26.110845 18.455020 -0.000379 0.001072 0.000401 df H 31.299916 28.109705 20.952656 0.000224 -0.000040 -0.000395 df H 20.780983 20.574902 24.358193 -0.000250 -0.000166 0.000110 df H 20.591443 23.368239 22.453134 0.000247 -0.000888 -0.000280 df H 22.819910 23.203343 25.019386 0.000457 -0.000374 0.000130 df H 33.432845 22.316295 19.172261 -0.000137 0.000407 -0.000109 df H 33.810917 19.433220 20.901808 0.000259 -0.000175 -0.000450 df H 30.863795 21.139754 21.040018 -0.000099 0.000326 0.000495 df H 29.464409 9.275975 17.873548 -0.000058 -0.000595 0.000208 df H 27.229290 7.645451 19.815030 0.000692 0.000628 -0.000314 df H 29.864522 9.248222 21.249732 -0.000328 0.000003 0.000061 df H 27.541298 6.628130 7.397046 -0.000261 -0.000094 -0.000072 df H 29.723975 8.569413 5.695975 0.000149 0.000108 0.000829 df H 26.377595 9.164750 5.480211 -0.000117 -0.000864 -0.000760 df H 32.529061 21.794507 6.603629 -0.000311 0.000112 -0.000700 df H 33.518418 18.777772 5.386816 0.000120 0.000003 -0.000469 df H 33.114189 19.216632 8.738215 -0.000003 -0.000274 0.000579 df H 18.920132 12.993601 1.567250 0.000270 -0.000190 -0.000228 df H 19.218943 16.328739 2.126561 -0.000248 0.000376 0.000015 df H 17.208103 14.463440 4.113156 0.000868 0.000543 0.000247 df H 22.240696 3.887745 5.642806 0.000092 -0.000064 -0.000016 df H 21.911883 2.017335 8.457521 0.000079 0.000368 -0.000114 df H 24.229796 4.479349 8.327062 -0.000724 -0.000057 0.000081 df H 20.566129 3.570627 20.781864 0.000598 0.000016 0.000441 df H 21.520323 1.935721 17.963506 0.000514 0.000041 -0.000027 df H 18.477284 3.439925 18.097317 -0.000318 0.000110 -0.000521 df H 21.960585 14.874959 22.509420 -0.000398 0.000131 0.000642 df H 20.448187 13.232363 25.062805 -0.000193 0.000338 -0.000156 df H 19.460113 16.363333 24.232875 0.000492 -0.000063 0.000197 df binding energy -20.8235338Ha -566.63743eV -13067.226kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.4955058Ha Electrostatic = -2.5891269Ha Exchange-correlation = 7.3459390Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3907623Ha ===================== Total DFT-D energy = -18979.0059438Ha Total Energy Binding E Time Iter Ef -18979.005944Ha -20.8235338Ha 107.0m 15 Df binding energy extrapolated to T=0K -20.8235338 Ha -566.63743 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 115 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.908591 11.225157 9.387281 2 S 7.644370 11.986099 11.333034 3 Au 8.399935 9.837534 4.645539 4 S 7.011222 10.068356 2.656588 5 Au 9.537979 12.861619 7.033843 6 Au 11.549470 14.099712 8.636428 7 Au 7.236877 13.374543 5.401982 8 Au 7.754545 8.174046 6.975734 9 Au 5.674932 9.308116 8.588898 10 Au 8.482366 5.937953 5.373059 11 Au 12.331094 11.909858 7.048414 12 Au 14.490092 10.749537 8.230118 13 Au 11.642114 14.232138 5.814281 14 Au 14.296317 10.710786 5.423903 15 Au 7.214283 11.066902 7.013987 16 S 4.803839 8.258279 10.565436 17 S 15.392414 9.977477 3.418084 18 Au 12.702838 8.975940 7.033961 19 Au 11.593568 10.318537 9.379436 20 S 12.844375 10.965079 11.360322 21 Au 10.675881 11.516321 4.660662 22 S 11.600962 12.602468 2.674095 23 Au 12.757358 6.613481 8.617414 24 S 11.311054 16.495977 4.995469 25 S 11.071784 15.305782 10.663893 26 Au 10.473177 7.031776 7.022367 27 S 14.042089 6.415278 10.631102 28 Au 12.839418 6.486116 5.793117 29 S 14.960075 5.595043 5.033575 30 S 16.649197 9.965333 9.015380 31 Au 8.389871 5.727327 8.183625 32 S 6.646859 4.252763 8.977987 33 S 7.317639 5.386103 3.350090 34 S 7.331255 14.639179 3.362151 35 Au 9.463787 8.453773 9.365409 36 S 9.385490 7.018480 11.323561 37 Au 11.000876 8.704853 4.659543 38 S 11.495689 7.379134 2.674529 39 Au 7.085409 13.512662 8.203030 40 Au 5.521868 9.336546 5.777570 41 S 3.721538 7.916528 4.976119 42 S 6.691860 15.751252 9.046801 43 Au 5.717892 6.239291 9.810255 44 Au 5.512053 6.644479 4.147976 45 Au 8.873654 15.546372 9.880274 46 Au 9.320500 15.588044 4.160404 47 Au 15.355183 8.195945 9.848568 48 Au 15.186663 7.781160 4.206860 49 Au 11.036886 5.335778 3.767546 50 S 10.546441 3.221005 4.712184 51 Au 11.067779 3.477124 6.993378 52 Au 10.473857 5.233649 10.218107 53 S 11.628697 3.406365 9.276574 54 Au 13.568242 13.242747 3.799673 55 S 15.631944 13.867334 4.777753 56 Au 15.154635 14.169139 7.069416 57 Au 13.849079 12.802749 10.274436 58 S 14.908687 14.706434 9.344332 59 Au 5.446513 11.477007 3.731143 60 S 3.816697 12.930499 4.646519 61 Au 3.739783 12.358280 6.920595 62 Au 5.578475 11.936680 10.181151 63 S 3.424534 11.882319 9.203357 64 Au 10.008186 10.006444 7.012355 65 C 2.913340 8.618957 3.484573 66 C 6.827260 3.626290 3.541678 67 C 2.988562 8.135496 10.313741 68 C 7.201780 3.287547 10.437438 69 C 2.511462 13.335019 9.861671 70 C 2.194138 12.400734 3.972323 71 C 7.999135 11.193908 1.592878 72 C 7.581301 10.503439 12.412478 73 C 5.601463 15.730223 10.526409 74 C 11.880417 16.939570 10.436839 75 C 12.347943 16.831480 3.515930 76 C 6.045647 15.940923 3.508093 77 C 12.126141 11.215263 1.599589 78 C 16.014587 15.558077 4.177890 79 C 16.617963 14.738120 10.001114 80 C 11.567968 11.713988 12.447968 81 C 17.181948 10.905223 10.500489 82 C 15.076310 4.913637 10.424097 83 C 14.774644 4.523842 3.554784 84 C 17.155031 10.445618 3.630072 85 C 10.033951 7.659748 1.597477 86 C 11.824435 2.065282 4.081476 87 C 10.820859 1.876731 9.901612 88 C 10.674089 7.705503 12.433611 89 H 2.464011 7.795897 2.914613 90 H 3.618670 9.176943 2.858181 91 H 2.118980 9.289477 3.832178 92 H 6.397160 3.442237 4.532362 93 H 7.733934 3.023112 3.404213 94 H 6.093883 3.393342 2.758728 95 H 2.585830 7.434464 11.057271 96 H 2.750436 7.794398 9.301230 97 H 2.571196 9.137880 10.473915 98 H 7.728955 2.403945 10.058749 99 H 6.308804 2.971602 10.990571 100 H 7.870135 3.868022 11.082627 101 H 2.403125 13.196717 10.945397 102 H 1.526155 13.345926 9.378911 103 H 3.039238 14.270571 9.656108 104 H 1.993160 11.350540 4.195947 105 H 2.211970 12.555108 2.885903 106 H 1.425873 13.034085 4.433501 107 H 7.352795 11.565422 0.788030 108 H 8.815642 10.595406 1.168365 109 H 8.407820 12.030679 2.167921 110 H 8.578366 10.377033 12.852259 111 H 7.310632 9.611383 11.840381 112 H 6.850053 10.677779 13.212241 113 H 5.794038 14.861573 11.165467 114 H 4.565874 15.696545 10.165333 115 H 5.769671 16.662702 11.081726 116 H 11.672189 17.347334 9.441903 117 H 12.959754 16.778442 10.550661 118 H 11.512680 17.623992 11.212920 119 H 11.882399 17.652192 2.955336 120 H 12.453089 15.943311 2.882402 121 H 13.334427 17.147926 3.875718 122 H 5.075510 15.458900 3.333642 123 H 6.239538 16.696444 2.735879 124 H 6.059933 16.403459 4.500109 125 H 12.749216 11.622624 0.794240 126 H 11.220268 10.770458 1.169502 127 H 12.684884 10.460931 2.161316 128 H 16.138746 15.511915 3.088902 129 H 16.954108 15.872125 4.649262 130 H 15.218673 16.262070 4.432964 131 H 17.130276 15.591187 9.541667 132 H 17.154398 13.817264 9.765976 133 H 16.563202 14.875015 11.087668 134 H 10.996823 10.887769 12.889801 135 H 10.896522 12.365940 11.881687 136 H 12.075776 12.278680 13.239689 137 H 17.691899 11.809275 10.145523 138 H 17.891967 10.283617 11.060760 139 H 16.332417 11.186676 11.133898 140 H 15.591894 4.908635 9.458274 141 H 14.409120 4.045799 10.485662 142 H 15.803624 4.893949 11.244874 143 H 14.574227 3.507456 3.914348 144 H 15.729250 4.534738 3.014180 145 H 13.958422 4.849777 2.900003 146 H 17.213638 11.533156 3.494490 147 H 17.737183 9.936769 2.850580 148 H 17.523274 10.169004 4.624064 149 H 10.012103 6.875918 0.829353 150 H 10.170227 8.640797 1.125328 151 H 9.106136 7.653723 2.176589 152 H 11.769270 2.057306 2.986044 153 H 11.595269 1.067527 4.475527 154 H 12.821856 2.370369 4.406491 155 H 10.883127 1.889494 10.997289 156 H 11.388065 1.024340 9.505878 157 H 9.777758 1.820330 9.576688 158 H 11.621041 7.871490 11.911472 159 H 10.820714 7.002265 13.262665 160 H 10.297848 8.659103 12.823485 ---------------------------------------------------------------------- Energy is -20.823533769 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.623 4.544 Dihedral: 7 39 9 40 -6.983 -5.496 Dihedral: 40 9 31 10 6.227 5.258 Dihedral: 10 31 23 28 -6.697 -5.341 Dihedral: 28 23 12 14 5.876 4.829 Dihedral: 14 12 6 13 -6.687 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 115 -18979.0059438 -0.0003361 0.001989 0.037226 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614722Ha -20.4323118Ha 1.44E-02 107.1m 1 Ef -18978.608312Ha -20.4259023Ha 1.13E-02 107.2m 2 Ef -18978.615951Ha -20.4335413Ha 2.46E-03 107.2m 3 Ef -18978.615295Ha -20.4328846Ha 1.23E-03 107.3m 4 Ef -18978.615181Ha -20.4327709Ha 8.24E-04 107.3m 5 Ef -18978.615143Ha -20.4327334Ha 5.56E-04 107.4m 6 Ef -18978.615142Ha -20.4327316Ha 9.15E-05 107.4m 7 Ef -18978.615163Ha -20.4327525Ha 3.77E-05 107.4m 8 Ef -18978.615166Ha -20.4327563Ha 1.87E-05 107.5m 9 Ef -18978.615168Ha -20.4327577Ha 1.06E-05 107.5m 10 Ef -18978.615169Ha -20.4327591Ha 5.17E-06 107.6m 11 Ef -18978.615170Ha -20.4327600Ha 2.35E-06 107.6m 12 Ef -18978.615171Ha -20.4327606Ha 1.00E-06 107.7m 13 Ef -18978.615171Ha -20.4327608Ha 6.06E-07 107.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16980Ha -4.620eV Energy of Lowest Unoccupied Molecular Orbital: -0.11281Ha -3.070eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.835549 21.210665 17.736296 0.000416 0.000159 -0.000404 df S 14.448598 22.639207 21.420092 0.000351 -0.000223 0.000598 df Au 15.872850 18.589691 8.779716 -0.000080 0.000031 0.000192 df S 13.260999 19.036119 5.019193 0.000514 -0.000113 -0.000042 df Au 18.025937 24.306300 13.290710 -0.000059 0.000015 0.000527 df Au 21.823961 26.641959 16.325154 0.003661 0.006130 0.000771 df Au 13.677243 25.273194 10.207581 -0.005122 0.004436 -0.000925 df Au 14.655645 15.442036 13.178703 -0.000179 -0.000455 -0.001512 df Au 10.722669 17.592601 16.228289 -0.007281 -0.000146 0.000913 df Au 16.030735 11.222055 10.150208 -0.001211 -0.006541 -0.000877 df Au 23.304668 22.507459 13.323245 -0.000336 -0.000484 0.000186 df Au 27.381900 20.311798 15.554790 -0.006414 -0.002375 0.000769 df Au 22.004541 26.897563 10.990518 -0.003414 -0.006317 -0.000820 df Au 27.016184 20.245816 10.247696 0.006758 0.002023 -0.000861 df Au 13.635523 20.912162 13.254918 0.001025 -0.000311 -0.000152 df S 9.081746 15.610604 19.959099 -0.000405 0.000282 -0.000345 df S 29.084972 18.852030 6.464199 0.000691 0.000179 -0.000144 df Au 24.006492 16.959162 13.291296 -0.000121 -0.000184 0.000044 df Au 21.910830 19.502929 17.719721 0.000571 0.000113 -0.000381 df S 24.259386 20.728355 21.470095 -0.000952 0.000530 -0.000522 df Au 20.179994 21.761675 8.810442 -0.000479 -0.000387 0.000701 df S 21.920242 23.806761 5.047548 0.001535 -0.001134 -0.001601 df Au 24.107411 12.495532 16.280836 0.003630 -0.005920 0.001060 df S 21.377920 31.171505 9.433256 0.000142 -0.000577 -0.000024 df S 20.921267 28.920366 20.155425 0.000185 0.000172 0.000985 df Au 19.791060 13.287222 13.267718 -0.000571 -0.000323 0.000194 df S 26.531060 12.126640 20.092592 0.000043 -0.000744 0.000418 df Au 24.261551 12.256364 10.945105 -0.003044 0.006663 -0.001512 df S 28.272033 10.567472 9.503697 -0.001117 -0.000171 0.000650 df S 31.462347 18.832106 17.047781 -0.000113 -0.000137 -0.000415 df Au 15.856119 10.820920 15.461973 0.001471 0.006125 0.000973 df S 12.562351 8.035439 16.975893 0.000806 -0.000236 0.000153 df S 13.827862 10.178022 6.326796 -0.000188 -0.000041 0.000058 df S 13.858261 27.659181 6.353717 -0.000769 0.000260 0.000027 df Au 17.889156 15.976130 17.692464 0.000207 0.000107 0.000319 df S 17.744194 13.270833 21.400707 0.000180 0.000570 0.000128 df Au 20.789511 16.451011 8.805935 0.000253 -0.000074 -0.000126 df S 21.709947 13.949344 5.053530 -0.000990 0.000471 0.000407 df Au 13.387744 25.531416 15.501516 0.004659 -0.004659 0.000335 df Au 10.440567 17.643755 10.916211 0.007686 0.000184 -0.000213 df S 7.035358 14.961369 9.396135 -0.000449 0.000252 0.000572 df S 12.643848 29.758055 17.104490 -0.000173 -0.000632 -0.000497 df Au 10.812625 11.793938 18.542185 0.000125 0.000138 0.000287 df Au 10.419505 12.560014 7.833575 0.000207 -0.000087 -0.000130 df Au 16.768310 29.368477 18.675884 -0.000515 0.000221 0.000183 df Au 17.615245 29.449352 7.861686 0.000525 0.000362 0.000156 df Au 29.010747 15.491364 18.616678 0.000537 0.000571 -0.000072 df Au 28.696795 14.700046 7.946648 -0.000466 -0.000018 -0.000030 df Au 20.854917 10.087284 7.123854 0.000595 -0.000050 0.000158 df S 19.935601 6.089574 8.904487 0.000098 -0.000624 0.000070 df Au 20.914840 6.574065 13.215884 0.000079 0.000002 -0.000102 df Au 19.789078 9.895928 19.308382 0.000249 -0.000947 -0.000505 df S 21.966480 6.436218 17.531516 -0.000170 0.000664 0.000412 df Au 25.636729 25.023204 7.180300 -0.001011 0.000127 -0.000124 df S 29.533417 26.212990 9.028001 0.000369 0.000546 -0.001159 df Au 28.635351 26.776976 13.355240 0.000417 0.000203 0.000890 df Au 26.166251 24.194872 19.413517 -0.000235 0.000177 -0.000053 df S 28.172230 27.783872 17.658617 0.001023 0.000220 0.000402 df Au 10.297626 21.686937 7.053701 -0.000008 0.000194 -0.000089 df S 7.211527 24.427310 8.780708 -0.000494 0.000459 0.000531 df Au 7.069367 23.353495 13.081223 -0.000711 0.000112 -0.000657 df Au 10.544931 22.554490 19.243380 -0.000097 -0.000113 -0.000021 df S 6.474164 22.461120 17.393956 0.000086 -0.000306 -0.000091 df Au 18.914852 18.911170 13.254613 0.000014 0.000228 0.000029 df C 5.510613 16.288219 6.574647 0.000596 -0.000361 0.000579 df C 12.902592 6.853424 6.697409 0.000104 0.000261 0.000284 df C 5.653638 15.372757 19.480805 0.000736 -0.000076 0.000251 df C 13.609811 6.217647 19.737425 0.000117 0.000138 -0.000465 df C 4.751292 25.210941 18.633181 -0.000292 0.000470 0.000373 df C 4.142696 23.422731 7.508615 -0.000281 -0.000042 -0.000327 df C 15.123096 21.173336 3.022882 -0.000124 -0.000849 0.000293 df C 14.321809 19.831106 23.447490 -0.000165 0.001291 -0.000550 df C 10.592365 29.721094 19.904154 0.000122 -0.000003 -0.000252 df C 22.447549 32.007023 19.716841 -0.000484 -0.000413 0.000177 df C 23.327929 31.801542 6.631766 -0.000241 -0.000202 0.000427 df C 11.429675 30.120235 6.631608 0.000227 -0.000275 0.000025 df C 22.920136 21.178180 3.030079 -0.000277 -0.000059 0.000521 df C 30.257127 29.412152 7.899562 0.000109 -0.000042 -0.000102 df C 31.408505 27.839717 18.897200 -0.000123 -0.000192 0.000195 df C 21.848842 22.153114 23.515094 0.000457 -0.000547 -0.000131 df C 32.467239 20.607407 19.853796 -0.000421 -0.000228 -0.000636 df C 28.486644 9.290308 19.693432 -0.000438 0.001713 0.000239 df C 27.919422 8.548954 6.702871 -0.000151 0.000323 0.000388 df C 32.412856 19.738952 6.865589 -0.000834 -0.000279 0.000174 df C 18.943901 14.470136 3.027510 0.000677 0.000276 0.000070 df C 22.357481 3.906982 7.715075 0.000346 -0.000139 -0.000426 df C 20.435053 3.549106 18.707879 -0.000449 -0.000033 0.000348 df C 20.187456 14.564878 23.490343 -0.001035 -0.000603 -0.000826 df H 4.665948 14.730460 5.495951 -0.000506 -0.000086 0.000167 df H 6.845338 17.345552 5.393242 -0.000090 0.000507 -0.000719 df H 4.002963 17.551492 7.228018 -0.000228 0.000239 -0.000009 df H 12.094107 6.508542 8.571985 -0.000292 0.000419 0.000467 df H 14.612680 5.710895 6.430574 0.000201 0.000159 -0.000559 df H 11.512421 6.417568 5.221486 -0.000012 0.000172 -0.000268 df H 4.896562 14.040934 20.881477 -0.000495 -0.000324 0.000542 df H 5.207120 14.733565 17.564572 0.000102 0.000197 -0.000099 df H 4.858824 17.263095 19.791323 -0.000198 -0.000055 0.000280 df H 14.592652 4.537186 19.025666 0.000164 -0.000294 -0.000132 df H 11.923072 5.632888 20.793305 -0.000556 -0.000222 -0.000496 df H 14.884006 7.315100 20.946600 0.000398 -0.000122 0.000284 df H 4.546998 24.956355 20.681468 0.000147 0.000049 0.000373 df H 2.889606 25.230143 17.721497 0.000217 -0.000360 -0.000722 df H 5.750368 26.975841 18.239552 -0.000139 -0.000057 0.000546 df H 3.762194 21.440226 7.937786 -0.000000 0.000516 -0.000618 df H 4.177037 23.708785 5.455248 -0.000003 -0.000500 -0.000203 df H 2.693853 24.623745 8.378156 0.000386 -0.000166 0.000503 df H 13.900794 21.892706 1.507928 -0.000421 0.000253 -0.000474 df H 16.662104 20.045231 2.206488 0.000575 -0.000751 -0.000467 df H 15.902849 22.747244 4.119347 0.000165 0.000201 0.000759 df H 16.206933 19.584299 24.279374 0.000425 0.000049 0.000762 df H 13.804241 18.149478 22.358825 -0.000236 0.000417 -0.000846 df H 12.939770 20.155407 24.962272 -0.000006 -0.000380 0.001107 df H 10.949050 28.070935 21.103798 -0.000253 -0.000360 0.000389 df H 8.631337 29.678743 19.229344 -0.000526 -0.000457 -0.000384 df H 10.925551 31.476554 20.962703 0.000477 0.000897 0.000134 df H 22.052665 32.770411 17.833592 -0.000148 -0.000330 -0.000386 df H 24.487345 31.704543 19.934076 -0.000043 -0.000230 0.000177 df H 21.751712 33.303514 21.180513 0.000032 0.000810 0.000377 df H 22.436804 33.339224 5.560194 -0.000240 0.000747 0.000058 df H 23.536171 30.115611 5.445137 0.000158 -0.000384 -0.000339 df H 25.189527 32.418661 7.305679 0.000475 -0.000071 0.000198 df H 9.596968 29.210955 6.295622 0.000007 -0.000120 -0.000566 df H 11.801193 31.549455 5.174990 0.000180 0.000301 -0.000228 df H 11.453678 30.989664 8.508785 0.000277 -0.000044 0.000259 df H 24.087042 21.943768 1.497397 -0.000572 -0.000095 0.000071 df H 21.208539 20.326804 2.229194 0.000189 0.000317 -0.000686 df H 23.987716 19.768004 4.098803 -0.000247 0.001236 -0.000017 df H 30.487842 29.329981 5.841885 -0.000137 0.000385 0.000398 df H 32.033517 30.001373 8.789224 -0.000568 -0.000242 0.000064 df H 28.753694 30.738591 8.388981 0.000869 -0.000645 -0.000496 df H 32.375398 29.452869 18.029653 -0.000467 -0.000956 0.000014 df H 32.418762 26.098745 18.450157 -0.000422 0.001154 0.000479 df H 31.302383 28.095283 20.949999 0.000067 -0.000101 -0.000619 df H 20.771127 20.595168 24.361815 -0.000404 -0.000554 0.000286 df H 20.576163 23.378921 22.437336 -0.000249 -0.000342 -0.000764 df H 22.806529 23.232317 25.007055 0.000743 0.000027 0.000743 df H 33.451163 22.305537 19.186598 -0.000121 0.000412 0.000047 df H 33.793811 19.425286 20.924873 0.000523 -0.000299 -0.000346 df H 30.859512 21.157427 21.040035 -0.000222 0.000445 0.000518 df H 29.466712 9.290442 17.868553 0.000266 -0.000572 -0.000606 df H 27.225788 7.646267 19.797501 0.000184 -0.000143 -0.000349 df H 29.857184 9.247833 21.250436 0.000036 0.000112 0.000641 df H 27.545663 6.625666 7.378354 -0.000238 -0.000167 -0.000028 df H 29.720251 8.574718 5.675467 0.000252 0.000017 0.000764 df H 26.370983 9.168116 5.474207 -0.000223 -0.000711 -0.000725 df H 32.526609 21.793289 6.603427 -0.000160 0.000132 -0.000775 df H 33.513006 18.773642 5.395367 -0.000026 0.000043 -0.000426 df H 33.108091 19.219827 8.745457 0.000007 -0.000332 0.000648 df H 18.894372 12.978780 1.583957 0.000210 -0.000632 -0.000646 df H 19.202435 16.317752 2.120560 -0.000020 0.000594 -0.000192 df H 17.191848 14.466002 4.127826 0.000252 0.000372 0.000670 df H 22.258808 3.898498 5.644906 -0.000039 -0.000020 -0.000019 df H 21.920858 2.021015 8.455237 0.000084 0.000481 -0.000083 df H 24.237284 4.484896 8.340920 -0.000932 -0.000054 0.000167 df H 20.538879 3.572885 20.779612 0.000603 -0.000059 0.000665 df H 21.512639 1.938421 17.967481 0.000485 0.000034 -0.000099 df H 18.469216 3.438312 18.078694 -0.000159 0.000074 -0.000627 df H 21.978139 14.872081 22.498902 0.000303 0.000183 0.000227 df H 20.463493 13.236520 25.060186 -0.000168 -0.000041 0.000371 df H 19.483606 16.371817 24.228739 0.000199 0.000607 0.000545 df binding energy -20.8237300Ha -566.64276eV -13067.349kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.5437577Ha Electrostatic = -2.5412669Ha Exchange-correlation = 7.3463415Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3909692Ha ===================== Total DFT-D energy = -18979.0061400Ha Total Energy Binding E Time Iter Ef -18979.006140Ha -20.8237300Ha 108.0m 15 Df binding energy extrapolated to T=0K -20.8237300 Ha -566.64276 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 116 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.908989 11.224201 9.385644 2 S 7.645869 11.980152 11.335024 3 Au 8.399550 9.837241 4.646026 4 S 7.017419 10.073480 2.656042 5 Au 9.538915 12.862340 7.033141 6 Au 11.548743 14.098317 8.638900 7 Au 7.237685 13.373998 5.401619 8 Au 7.755433 8.171574 6.973869 9 Au 5.674192 9.309604 8.587641 10 Au 8.483100 5.938456 5.371259 11 Au 12.332299 11.910434 7.050358 12 Au 14.489877 10.748541 8.231241 13 Au 11.644302 14.233577 5.815932 14 Au 14.296349 10.713625 5.422847 15 Au 7.215608 11.066240 7.014200 16 S 4.805853 8.260776 10.561901 17 S 15.391105 9.976065 3.420707 18 Au 12.703689 8.974402 7.033451 19 Au 11.594712 10.320505 9.376873 20 S 12.837514 10.968973 11.361485 21 Au 10.678793 11.515783 4.662285 22 S 11.599692 12.597996 2.671047 23 Au 12.757092 6.612351 8.615447 24 S 11.312708 16.495250 4.991864 25 S 11.071058 15.303999 10.665792 26 Au 10.472978 7.031295 7.020974 27 S 14.039632 6.417141 10.632542 28 Au 12.838660 6.485788 5.791900 29 S 14.960916 5.592065 5.029140 30 S 16.649157 9.965521 9.021297 31 Au 8.390697 5.726184 8.182124 32 S 6.647710 4.252171 8.983256 33 S 7.317390 5.385977 3.347997 34 S 7.333476 14.636608 3.362242 35 Au 9.466534 8.454204 9.362449 36 S 9.389823 7.022623 11.324766 37 Au 11.001336 8.705500 4.659900 38 S 11.488409 7.381675 2.674213 39 Au 7.084489 13.510643 8.203049 40 Au 5.524910 9.336673 5.776610 41 S 3.722951 7.917216 4.972220 42 S 6.690836 15.747285 9.051306 43 Au 5.721795 6.241083 9.812102 44 Au 5.513765 6.646473 4.145350 45 Au 8.873407 15.541129 9.882852 46 Au 9.321586 15.583926 4.160225 47 Au 15.351826 8.197677 9.851522 48 Au 15.185690 7.778929 4.205185 49 Au 11.035947 5.337961 3.769781 50 S 10.549466 3.222464 4.712051 51 Au 11.067657 3.478845 6.993545 52 Au 10.471929 5.236699 10.217556 53 S 11.624161 3.405900 9.277279 54 Au 13.566373 13.241709 3.799651 55 S 15.628411 13.871317 4.777413 56 Au 15.153175 14.169765 7.067288 57 Au 13.846584 12.803375 10.273191 58 S 14.908102 14.702592 9.344538 59 Au 5.449269 11.476233 3.732658 60 S 3.816176 12.926376 4.646551 61 Au 3.740948 12.358137 6.922285 62 Au 5.580137 11.935322 10.183158 63 S 3.425980 11.885913 9.204485 64 Au 10.009309 10.007360 7.014039 65 C 2.916091 8.619354 3.479153 66 C 6.827757 3.626676 3.544116 67 C 2.991777 8.134913 10.308798 68 C 7.202002 3.290237 10.444595 69 C 2.514276 13.341055 9.860255 70 C 2.192220 12.394776 3.973388 71 C 8.002798 11.204447 1.599640 72 C 7.578775 10.494169 12.407877 73 C 5.605238 15.727726 10.532824 74 C 11.878732 16.937387 10.433703 75 C 12.344608 16.828651 3.509379 76 C 6.048324 15.938942 3.509296 77 C 12.128814 11.207010 1.603449 78 C 16.011382 15.564241 4.180268 79 C 16.620665 14.732144 9.999968 80 C 11.561909 11.722923 12.443652 81 C 17.180923 10.904970 10.506176 82 C 15.074483 4.916219 10.421315 83 C 14.774322 4.523912 3.547007 84 C 17.152145 10.445404 3.633113 85 C 10.024680 7.657266 1.602089 86 C 11.831070 2.067486 4.082642 87 C 10.813764 1.878106 9.899783 88 C 10.682742 7.707401 12.430554 89 H 2.469113 7.795024 2.908332 90 H 3.622397 9.178871 2.853981 91 H 2.118277 9.287850 3.824903 92 H 6.399926 3.444172 4.536099 93 H 7.732697 3.022075 3.402913 94 H 6.092111 3.396031 2.763091 95 H 2.591149 7.430142 11.050002 96 H 2.755489 7.796667 9.294771 97 H 2.571179 9.135236 10.473117 98 H 7.722099 2.400976 10.067949 99 H 6.309418 2.980796 11.003343 100 H 7.876277 3.870984 11.084463 101 H 2.406168 13.206334 10.944161 102 H 1.529114 13.351217 9.377813 103 H 3.042964 14.275000 9.651955 104 H 1.990868 11.345679 4.200495 105 H 2.210393 12.546149 2.886793 106 H 1.425526 13.030325 4.433529 107 H 7.355983 11.585121 0.797961 108 H 8.817206 10.607479 1.167623 109 H 8.415425 12.037323 2.179864 110 H 8.576339 10.363565 12.848091 111 H 7.304890 9.604290 11.831781 112 H 6.847432 10.665782 13.209465 113 H 5.793988 14.854499 11.167649 114 H 4.567507 15.705314 10.175731 115 H 5.781553 16.656675 11.092985 116 H 11.669768 17.341355 9.437130 117 H 12.958145 16.777322 10.548659 118 H 11.510510 17.623461 11.208245 119 H 11.873045 17.642358 2.942328 120 H 12.454805 15.936495 2.881443 121 H 13.329724 17.155216 3.865999 122 H 5.078497 15.457772 3.331500 123 H 6.244922 16.695253 2.738487 124 H 6.061025 16.399024 4.502655 125 H 12.746314 11.612142 0.792388 126 H 11.223075 10.756481 1.179639 127 H 12.693753 10.460777 2.168993 128 H 16.133471 15.520758 3.091392 129 H 16.951407 15.876043 4.651057 130 H 15.215800 16.266162 4.439257 131 H 17.132323 15.585787 9.540881 132 H 17.155270 13.810861 9.763403 133 H 16.564508 14.867384 11.086262 134 H 10.991607 10.898494 12.891717 135 H 10.888436 12.371592 11.873327 136 H 12.068696 12.294013 13.233163 137 H 17.701593 11.803582 10.153111 138 H 17.882915 10.279418 11.072966 139 H 16.330151 11.196028 11.133907 140 H 15.593113 4.916290 9.455631 141 H 14.407267 4.046230 10.476386 142 H 15.799741 4.893743 11.245247 143 H 14.576537 3.506151 3.904457 144 H 15.727279 4.537545 3.003328 145 H 13.954923 4.851558 2.896826 146 H 17.212340 11.532512 3.494383 147 H 17.734319 9.934584 2.855105 148 H 17.520047 10.170694 4.627897 149 H 9.998471 6.868074 0.838194 150 H 10.161491 8.634982 1.122152 151 H 9.097534 7.655079 2.184351 152 H 11.778854 2.062996 2.987156 153 H 11.600019 1.069475 4.474319 154 H 12.825818 2.373305 4.413825 155 H 10.868707 1.890689 10.996097 156 H 11.383998 1.025768 9.507982 157 H 9.773488 1.819476 9.566833 158 H 11.630330 7.869967 11.905906 159 H 10.828814 7.004465 13.261279 160 H 10.310280 8.663593 12.821296 ---------------------------------------------------------------------- Energy is -20.823729986 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.646 4.544 Dihedral: 7 39 9 40 -6.925 -5.496 Dihedral: 40 9 31 10 6.201 5.258 Dihedral: 10 31 23 28 -6.712 -5.341 Dihedral: 28 23 12 14 5.884 4.829 Dihedral: 14 12 6 13 -6.711 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 116 -18979.0061400 -0.0001962 0.001713 0.020040 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614918Ha -20.4325080Ha 1.44E-02 108.1m 1 Ef -18978.608353Ha -20.4259427Ha 1.13E-02 108.1m 2 Ef -18978.615968Ha -20.4335583Ha 2.46E-03 108.1m 3 Ef -18978.615296Ha -20.4328862Ha 1.19E-03 108.2m 4 Ef -18978.615185Ha -20.4327753Ha 7.85E-04 108.2m 5 Ef -18978.615153Ha -20.4327427Ha 5.32E-04 108.3m 6 Ef -18978.615156Ha -20.4327461Ha 9.16E-05 108.3m 7 Ef -18978.615177Ha -20.4327673Ha 3.78E-05 108.4m 8 Ef -18978.615181Ha -20.4327711Ha 1.86E-05 108.4m 9 Ef -18978.615183Ha -20.4327725Ha 1.06E-05 108.5m 10 Ef -18978.615184Ha -20.4327737Ha 5.76E-06 108.5m 11 Ef -18978.615185Ha -20.4327747Ha 2.43E-06 108.6m 12 Ef -18978.615185Ha -20.4327753Ha 1.05E-06 108.6m 13 Ef -18978.615186Ha -20.4327755Ha 6.36E-07 108.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16967Ha -4.617eV Energy of Lowest Unoccupied Molecular Orbital: -0.11290Ha -3.072eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.835448 21.209073 17.734010 0.000515 0.000007 -0.000545 df S 14.452146 22.633607 21.421526 0.000402 -0.000247 0.000613 df Au 15.872543 18.589538 8.779454 -0.000440 -0.000056 -0.000141 df S 13.269463 19.039868 5.019595 0.001040 0.000274 -0.000073 df Au 18.027928 24.306542 13.288086 0.000060 -0.000014 0.000478 df Au 21.822352 26.641070 16.329291 0.003653 0.006282 0.001005 df Au 13.677909 25.273607 10.206370 -0.005174 0.004622 -0.001187 df Au 14.658131 15.439500 13.177353 -0.000073 -0.000727 -0.001506 df Au 10.719694 17.594778 16.226182 -0.007594 -0.000235 0.001229 df Au 16.030749 11.222631 10.146869 -0.001129 -0.006520 -0.000713 df Au 23.308055 22.509301 13.326223 -0.000251 -0.000542 0.000398 df Au 27.380513 20.309918 15.556489 -0.006737 -0.002209 0.000704 df Au 22.007680 26.899880 10.994732 -0.003420 -0.006355 -0.000744 df Au 27.018358 20.250814 10.245831 0.007084 0.002082 -0.001352 df Au 13.634624 20.912090 13.255385 0.000837 -0.000266 -0.000021 df S 9.085486 15.615452 19.954239 -0.000314 0.000262 -0.000601 df S 29.083075 18.851439 6.468227 0.000616 -0.000020 0.000181 df Au 24.007380 16.956984 13.290499 -0.000224 -0.000445 0.000102 df Au 21.910678 19.507383 17.716200 0.000433 0.000165 -0.000661 df S 24.251546 20.730844 21.471779 -0.001355 0.000513 -0.000267 df Au 20.186426 21.762265 8.811136 -0.000172 -0.000246 0.000488 df S 21.913109 23.804730 5.044604 0.000612 -0.000936 -0.001485 df Au 24.107503 12.493092 16.277514 0.003566 -0.005983 0.000702 df S 21.377553 31.172153 9.430438 0.000458 -0.000478 -0.000158 df S 20.920744 28.917137 20.157713 -0.000151 0.000181 0.000763 df Au 19.791491 13.286914 13.264445 -0.000440 -0.000309 0.000167 df S 26.526596 12.130080 20.096509 0.000288 -0.000035 0.000661 df Au 24.259447 12.254962 10.946658 -0.003864 0.006933 -0.001093 df S 28.278877 10.565974 9.497492 -0.000670 -0.000079 0.000594 df S 31.462685 18.829322 17.056556 0.000042 -0.000161 -0.000025 df Au 15.857091 10.821194 15.457687 0.001776 0.006464 0.000700 df S 12.559304 8.036395 16.981057 0.000566 -0.000223 0.000303 df S 13.828067 10.176077 6.321710 -0.000530 -0.000038 -0.000198 df S 13.862365 27.654835 6.353060 -0.000165 0.000206 0.000173 df Au 17.893963 15.977076 17.686346 0.000308 0.000309 -0.000086 df S 17.747699 13.275689 21.400789 0.000235 0.000203 0.000087 df Au 20.788893 16.453250 8.806763 0.000310 -0.000198 -0.000246 df S 21.702972 13.954042 5.055089 -0.001471 0.000762 0.000183 df Au 13.388224 25.527766 15.501267 0.004655 -0.004829 0.000256 df Au 10.446067 17.642793 10.914963 0.007990 0.000459 -0.000058 df S 7.039027 14.958484 9.389891 -0.000250 -0.000142 0.000426 df S 12.645129 29.753726 17.109638 -0.000456 -0.000691 -0.000034 df Au 10.817407 11.797964 18.543324 0.000199 0.000108 0.000309 df Au 10.422377 12.561312 7.828455 0.000088 0.000108 -0.000047 df Au 16.770296 29.359980 18.679147 -0.000233 0.000073 0.000303 df Au 17.614502 29.442394 7.862102 0.000004 0.000044 -0.000040 df Au 29.004717 15.490962 18.620743 0.000284 0.000257 -0.000088 df Au 28.698046 14.698112 7.943229 -0.000461 -0.000008 -0.000143 df Au 20.853990 10.091972 7.129206 0.000444 -0.000166 0.000423 df S 19.938323 6.095038 8.905067 -0.000049 -0.000035 0.000041 df Au 20.914566 6.578453 13.216283 0.000112 0.000060 -0.000067 df Au 19.784124 9.902582 19.306664 -0.000131 -0.000301 -0.000313 df S 21.961252 6.435806 17.531317 -0.000285 -0.000131 0.000272 df Au 25.633504 25.021706 7.181425 -0.000436 -0.000028 0.000190 df S 29.525767 26.215901 9.030513 -0.000235 0.000246 -0.000363 df Au 28.629993 26.776686 13.350126 0.000628 0.000097 0.000009 df Au 26.164351 24.193693 19.411237 -0.000020 0.000755 -0.000383 df S 28.165971 27.776310 17.658027 -0.000306 -0.000341 0.000615 df Au 10.301899 21.681520 7.057209 0.000131 0.000132 0.000027 df S 7.215331 24.419804 8.781089 -0.000124 0.000438 0.000328 df Au 7.075306 23.351522 13.085800 -0.000694 0.000008 -0.000141 df Au 10.548813 22.554186 19.246878 0.000087 -0.000259 0.000074 df S 6.477795 22.464583 17.395667 0.000064 -0.000078 -0.000405 df Au 18.916625 18.913545 13.258101 0.000050 0.000294 0.000624 df C 5.513075 16.286957 6.568187 0.000485 -0.000268 0.000509 df C 12.906388 6.851566 6.701462 0.000207 -0.000236 0.000336 df C 5.658437 15.374971 19.472228 0.000383 0.000097 0.000186 df C 13.606166 6.222584 19.745514 0.000112 0.000009 -0.000443 df C 4.752891 25.214244 18.629642 -0.000344 0.000507 0.000296 df C 4.141913 23.418687 7.511858 -0.000713 -0.000133 -0.000476 df C 15.122045 21.185335 3.030998 -0.000523 -0.001002 0.000540 df C 14.318367 19.821723 23.442209 -0.000168 0.001530 -0.000766 df C 10.599617 29.720117 19.909689 0.000123 -0.000024 -0.000556 df C 22.447793 32.002567 19.711289 -0.000249 -0.000176 0.000048 df C 23.320467 31.799862 6.625223 -0.000294 -0.000121 0.000468 df C 11.432041 30.115960 6.635032 -0.000184 0.000030 0.000029 df C 22.921617 21.169733 3.034190 -0.000041 -0.001145 0.000018 df C 30.256886 29.418005 7.903836 0.000385 0.000594 -0.000249 df C 31.409924 27.835887 18.894588 0.000827 -0.000091 0.000409 df C 21.845908 22.165580 23.510608 0.000851 -0.000660 -0.000368 df C 32.468526 20.604418 19.860927 -0.000235 0.000051 -0.000561 df C 28.480096 9.290249 19.688812 -0.000401 0.001443 0.000209 df C 27.922393 8.549465 6.693377 -0.000089 0.000002 0.000058 df C 32.409156 19.742189 6.870810 -0.000700 -0.000053 0.000151 df C 18.936458 14.463193 3.033221 0.000899 0.000217 0.000354 df C 22.361972 3.909085 7.716751 0.001115 -0.000676 -0.000826 df C 20.429819 3.552091 18.704567 -0.000646 0.000155 0.000523 df C 20.197403 14.565341 23.487075 -0.001087 -0.000668 -0.000918 df H 4.675362 14.726978 5.486724 -0.000566 -0.000186 0.000186 df H 6.849499 17.348190 5.391165 0.000187 0.000516 -0.000778 df H 3.998967 17.544165 7.220549 -0.000489 0.000314 0.000031 df H 12.097204 6.510031 8.575193 -0.000178 0.000445 0.000128 df H 14.614143 5.707950 6.435820 -0.000251 0.000312 -0.000511 df H 11.517375 6.416871 5.226777 0.000458 0.000507 0.000134 df H 4.905290 14.042046 20.871758 -0.000178 -0.000014 0.000238 df H 5.215132 14.734725 17.556545 0.000201 0.000249 0.000162 df H 4.860602 17.262512 19.783724 -0.000071 -0.000459 0.000273 df H 14.582017 4.537001 19.037648 -0.000036 -0.000197 -0.000031 df H 11.921796 5.643967 20.807787 -0.000353 -0.000303 -0.000493 df H 14.884598 7.321811 20.948113 0.000256 -0.000062 0.000193 df H 4.550600 24.968118 20.678397 0.000052 0.000167 0.000087 df H 2.890148 25.227471 17.722550 0.000519 -0.000366 -0.000465 df H 5.747460 26.978835 18.228483 -0.000342 -0.000368 0.000628 df H 3.754600 21.439492 7.949193 -0.000037 0.000605 -0.000611 df H 4.177607 23.698417 5.458133 -0.000038 -0.000449 -0.000038 df H 2.698393 24.628568 8.376431 0.000549 -0.000248 0.000369 df H 13.900595 21.909060 1.519390 0.000052 0.000136 -0.000165 df H 16.661421 20.065271 2.207608 0.000176 -0.000447 -0.000325 df H 15.900584 22.756989 4.129145 -0.000019 -0.000096 0.000451 df H 16.203483 19.571710 24.275436 0.000758 0.000155 0.000843 df H 13.797293 18.142224 22.349964 -0.000460 0.000143 -0.000996 df H 12.934145 20.144854 24.956392 -0.000261 -0.000378 0.001262 df H 10.952779 28.067189 21.105327 -0.000148 -0.000123 0.000246 df H 8.637087 29.691687 19.242124 -0.000122 -0.000199 -0.000163 df H 10.941079 31.470374 20.972241 0.000282 0.000557 -0.000058 df H 22.047438 32.762519 17.828634 -0.000173 -0.000466 -0.000187 df H 24.487287 31.700555 19.925276 -0.000257 -0.000160 0.000215 df H 21.754844 33.298767 21.175084 0.000121 0.000502 0.000181 df H 22.423268 33.327818 5.546730 -0.000057 0.000428 0.000089 df H 23.532771 30.110932 5.445143 0.000010 -0.000109 -0.000227 df H 25.179905 32.427513 7.293614 0.000234 -0.000060 0.000146 df H 9.600534 29.206418 6.300909 0.000360 0.000090 -0.000459 df H 11.802983 31.543401 5.178239 0.000170 -0.000045 0.000008 df H 11.456922 30.984598 8.511854 0.000198 -0.000141 0.000074 df H 24.086559 21.929856 1.499443 -0.000876 -0.000425 0.000394 df H 21.211845 20.317416 2.238650 0.000971 0.000940 -0.000253 df H 23.989380 19.767199 4.108170 -0.000593 0.001757 -0.000442 df H 30.482015 29.339415 5.845734 -0.000084 0.000452 0.000489 df H 32.037374 29.998046 8.790134 -0.000646 -0.000332 -0.000059 df H 28.757799 30.745342 8.402368 0.000921 -0.000802 -0.000470 df H 32.370766 29.454672 18.029853 -0.000379 -0.000777 -0.000052 df H 32.422059 26.096557 18.442854 -0.000319 0.000942 0.000501 df H 31.299983 28.086172 20.947906 -0.000101 -0.000100 -0.000570 df H 20.764741 20.613641 24.362736 -0.000243 -0.000391 0.000280 df H 20.575615 23.393396 22.432616 -0.000207 -0.000281 -0.000632 df H 22.803388 23.245852 25.000993 0.000494 -0.000100 0.000608 df H 33.464128 22.294605 19.197091 -0.000404 -0.000143 0.000443 df H 33.784391 19.419002 20.938753 0.000280 0.000048 -0.000599 df H 30.861112 21.165072 21.039605 0.000228 0.000332 0.000124 df H 29.458775 9.298832 17.862505 0.000336 -0.000421 -0.000861 df H 27.218560 7.645331 19.788601 0.000005 -0.000472 -0.000348 df H 29.851563 9.245686 21.245541 0.000104 0.000237 0.000792 df H 27.554852 6.624633 7.367674 -0.000181 -0.000152 0.000006 df H 29.718296 8.580469 5.657685 0.000265 -0.000039 0.000726 df H 26.366848 9.171923 5.475697 -0.000204 -0.000504 -0.000556 df H 32.524443 21.795531 6.611155 -0.000024 -0.000276 -0.000681 df H 33.508781 18.778492 5.401261 -0.000334 0.000250 -0.000033 df H 33.104668 19.221321 8.748734 -0.000110 -0.000218 0.000242 df H 18.888379 12.969006 1.594707 0.000142 -0.000208 -0.000291 df H 19.190548 16.306358 2.118049 0.000052 0.000208 -0.000183 df H 17.184219 14.455630 4.131583 0.000456 0.000171 0.000419 df H 22.259634 3.901248 5.648630 -0.000155 0.000047 0.000614 df H 21.925767 2.024674 8.458273 0.000221 0.000754 -0.000216 df H 24.239633 4.488353 8.341963 -0.001471 -0.000235 0.000039 df H 20.529754 3.571094 20.773986 0.000482 -0.000212 -0.000217 df H 21.505384 1.942143 17.965051 0.000002 0.000538 0.000138 df H 18.467769 3.437825 18.074140 0.000913 -0.000044 -0.000277 df H 21.988022 14.869639 22.491584 0.000737 0.000194 -0.000087 df H 20.472216 13.234222 25.056233 -0.000207 -0.000321 0.000651 df H 19.496272 16.373533 24.228523 -0.000027 0.000941 0.000715 df binding energy -20.8238049Ha -566.64480eV -13067.396kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.5701340Ha Electrostatic = -2.5201667Ha Exchange-correlation = 7.3516029Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3910294Ha ===================== Total DFT-D energy = -18979.0062149Ha Total Energy Binding E Time Iter Ef -18979.006215Ha -20.8238049Ha 108.9m 15 Df binding energy extrapolated to T=0K -20.8238049 Ha -566.64480 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 117 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.908935 11.223358 9.384434 2 S 7.647746 11.977189 11.335783 3 Au 8.399388 9.837160 4.645887 4 S 7.021897 10.075464 2.656255 5 Au 9.539969 12.862468 7.031752 6 Au 11.547891 14.097847 8.641089 7 Au 7.238038 13.374217 5.400978 8 Au 7.756749 8.170231 6.973155 9 Au 5.672618 9.310755 8.586526 10 Au 8.483107 5.938760 5.369492 11 Au 12.334092 11.911409 7.051933 12 Au 14.489143 10.747546 8.232139 13 Au 11.645963 14.234803 5.818162 14 Au 14.297499 10.716269 5.421860 15 Au 7.215133 11.066201 7.014448 16 S 4.807832 8.263341 10.559329 17 S 15.390100 9.975752 3.422839 18 Au 12.704158 8.973250 7.033029 19 Au 11.594631 10.322863 9.375009 20 S 12.833366 10.970290 11.362376 21 Au 10.682197 11.516095 4.662652 22 S 11.595918 12.596920 2.669489 23 Au 12.757141 6.611059 8.613690 24 S 11.312514 16.495593 4.990373 25 S 11.070781 15.302290 10.667003 26 Au 10.473206 7.031132 7.019242 27 S 14.037270 6.418962 10.634615 28 Au 12.837547 6.485047 5.792722 29 S 14.964537 5.591273 5.025856 30 S 16.649336 9.964048 9.025941 31 Au 8.391211 5.726329 8.179856 32 S 6.646097 4.252677 8.985988 33 S 7.317498 5.384948 3.345305 34 S 7.335648 14.634309 3.361894 35 Au 9.469077 8.454704 9.359211 36 S 9.391678 7.025192 11.324810 37 Au 11.001008 8.706685 4.660338 38 S 11.484718 7.384161 2.675038 39 Au 7.084743 13.508712 8.202917 40 Au 5.527820 9.336164 5.775949 41 S 3.724892 7.915689 4.968916 42 S 6.691514 15.744994 9.054030 43 Au 5.724325 6.243214 9.812705 44 Au 5.515284 6.647160 4.142640 45 Au 8.874458 15.536632 9.884579 46 Au 9.321193 15.580244 4.160445 47 Au 15.348635 8.197464 9.853673 48 Au 15.186352 7.777906 4.203376 49 Au 11.035456 5.340441 3.772613 50 S 10.550906 3.225355 4.712358 51 Au 11.067511 3.481167 6.993756 52 Au 10.469308 5.240221 10.216647 53 S 11.621394 3.405682 9.277173 54 Au 13.564666 13.240917 3.800246 55 S 15.624363 13.872858 4.778742 56 Au 15.150340 14.169612 7.064583 57 Au 13.845578 12.802751 10.271984 58 S 14.904790 14.698590 9.344225 59 Au 5.451530 11.473366 3.734514 60 S 3.818189 12.922404 4.646752 61 Au 3.744091 12.357093 6.924707 62 Au 5.582191 11.935161 10.185009 63 S 3.427901 11.887745 9.205391 64 Au 10.010247 10.008617 7.015885 65 C 2.917394 8.618687 3.475735 66 C 6.829767 3.625693 3.546261 67 C 2.994316 8.136084 10.304259 68 C 7.200073 3.292849 10.448876 69 C 2.515122 13.342803 9.858382 70 C 2.191806 12.392636 3.975104 71 C 8.002242 11.210797 1.603935 72 C 7.576954 10.489204 12.405083 73 C 5.609076 15.727209 10.535754 74 C 11.878861 16.935029 10.430765 75 C 12.340660 16.827762 3.505917 76 C 6.049576 15.936680 3.511108 77 C 12.129597 11.202540 1.605624 78 C 16.011255 15.567338 4.182530 79 C 16.621416 14.730117 9.998586 80 C 11.560357 11.729520 12.441278 81 C 17.181604 10.903389 10.509950 82 C 15.071018 4.916188 10.418870 83 C 14.775894 4.524182 3.541983 84 C 17.150187 10.447117 3.635876 85 C 10.020742 7.653592 1.605111 86 C 11.833446 2.068599 4.083529 87 C 10.810995 1.879686 9.898030 88 C 10.688005 7.707646 12.428825 89 H 2.474095 7.793181 2.903449 90 H 3.624599 9.180267 2.852882 91 H 2.116162 9.283972 3.820950 92 H 6.401565 3.444960 4.537797 93 H 7.733471 3.020517 3.405689 94 H 6.094732 3.395662 2.765891 95 H 2.595768 7.430731 11.044859 96 H 2.759729 7.797281 9.290523 97 H 2.572120 9.134928 10.469096 98 H 7.716471 2.400878 10.074290 99 H 6.308743 2.986659 11.011007 100 H 7.876590 3.874535 11.085264 101 H 2.408074 13.212559 10.942536 102 H 1.529400 13.349803 9.378369 103 H 3.041425 14.276585 9.646098 104 H 1.986849 11.345290 4.206532 105 H 2.210694 12.540662 2.888319 106 H 1.427928 13.032877 4.432616 107 H 7.355878 11.593775 0.804027 108 H 8.816844 10.618084 1.168216 109 H 8.414226 12.042480 2.185049 110 H 8.574514 10.356903 12.846007 111 H 7.301213 9.600452 11.827091 112 H 6.844455 10.660198 13.206354 113 H 5.795961 14.852517 11.168458 114 H 4.570549 15.712164 10.182493 115 H 5.789770 16.653405 11.098032 116 H 11.667002 17.337179 9.434507 117 H 12.958114 16.775211 10.544002 118 H 11.512168 17.620949 11.205372 119 H 11.865882 17.636322 2.935203 120 H 12.453006 15.934019 2.881446 121 H 13.324632 17.159901 3.859614 122 H 5.080384 15.455371 3.334297 123 H 6.245870 16.692049 2.740206 124 H 6.062742 16.396343 4.504279 125 H 12.746058 11.604780 0.793471 126 H 11.224825 10.751514 1.184642 127 H 12.694633 10.460351 2.173950 128 H 16.130387 15.525750 3.093429 129 H 16.953448 15.874282 4.651539 130 H 15.217972 16.269734 4.446342 131 H 17.129872 15.586741 9.540987 132 H 17.157015 13.809703 9.759538 133 H 16.563238 14.862562 11.085155 134 H 10.988228 10.908269 12.892205 135 H 10.888147 12.379252 11.870829 136 H 12.067033 12.301175 13.229956 137 H 17.708454 11.797797 10.158663 138 H 17.877930 10.276093 11.080311 139 H 16.330997 11.200074 11.133679 140 H 15.588912 4.920730 9.452431 141 H 14.403442 4.045735 10.471677 142 H 15.796767 4.892607 11.242656 143 H 14.581400 3.505605 3.898805 144 H 15.726245 4.540588 2.993918 145 H 13.952735 4.853572 2.897614 146 H 17.211194 11.533698 3.498472 147 H 17.732083 9.937150 2.858224 148 H 17.518236 10.171485 4.629631 149 H 9.995299 6.862902 0.843883 150 H 10.155201 8.628953 1.120823 151 H 9.093497 7.649590 2.186340 152 H 11.779291 2.064452 2.989126 153 H 11.602616 1.071411 4.475925 154 H 12.827061 2.375134 4.414377 155 H 10.863878 1.889742 10.993120 156 H 11.380159 1.027738 9.506696 157 H 9.772723 1.819219 9.564423 158 H 11.635560 7.868674 11.902034 159 H 10.833430 7.003249 13.259188 160 H 10.316983 8.664501 12.821182 ---------------------------------------------------------------------- Energy is -20.823804870 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.630 4.544 Dihedral: 7 39 9 40 -6.816 -5.496 Dihedral: 40 9 31 10 6.144 5.258 Dihedral: 10 31 23 28 -6.706 -5.341 Dihedral: 28 23 12 14 5.851 4.829 Dihedral: 14 12 6 13 -6.692 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 117 -18979.0062149 -0.0000749 0.001757 0.050051 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614387Ha -20.4319769Ha 1.44E-02 109.0m 1 Ef -18978.608120Ha -20.4257101Ha 1.13E-02 109.0m 2 Ef -18978.615780Ha -20.4333699Ha 2.46E-03 109.1m 3 Ef -18978.615130Ha -20.4327204Ha 1.24E-03 109.1m 4 Ef -18978.615016Ha -20.4326055Ha 8.36E-04 109.2m 5 Ef -18978.614975Ha -20.4325646Ha 5.53E-04 109.2m 6 Ef -18978.614971Ha -20.4325608Ha 9.20E-05 109.3m 7 Ef -18978.614991Ha -20.4325812Ha 3.78E-05 109.3m 8 Ef -18978.614995Ha -20.4325853Ha 1.90E-05 109.4m 9 Ef -18978.614997Ha -20.4325867Ha 1.07E-05 109.4m 10 Ef -18978.614998Ha -20.4325877Ha 6.05E-06 109.5m 11 Ef -18978.614999Ha -20.4325887Ha 2.54E-06 109.5m 12 Ef -18978.614999Ha -20.4325893Ha 1.10E-06 109.6m 13 Ef -18978.615000Ha -20.4325895Ha 6.65E-07 109.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16957Ha -4.614eV Energy of Lowest Unoccupied Molecular Orbital: -0.11306Ha -3.076eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.833544 21.207562 17.734058 0.000545 -0.000006 -0.000501 df S 14.451804 22.617041 21.427498 0.000434 0.000054 0.000413 df Au 15.875116 18.590781 8.778701 -0.000522 -0.000141 -0.000327 df S 13.282004 19.056583 5.015711 0.001173 0.000268 -0.000042 df Au 18.029628 24.306259 13.286957 0.000189 -0.000028 0.000438 df Au 21.822059 26.639983 16.332013 0.003659 0.006370 0.001211 df Au 13.676204 25.271840 10.207750 -0.005243 0.004648 -0.001344 df Au 14.660806 15.437741 13.179476 0.000034 -0.000851 -0.001342 df Au 10.718712 17.597631 16.221507 -0.007661 -0.000194 0.001269 df Au 16.032712 11.221416 10.146311 -0.001000 -0.006535 -0.000625 df Au 23.310963 22.511145 13.329301 -0.000123 -0.000511 0.000448 df Au 27.377770 20.309197 15.562030 -0.007002 -0.002059 0.000623 df Au 22.011412 26.899124 10.995987 -0.003402 -0.006557 -0.000590 df Au 27.018985 20.258196 10.247922 0.007209 0.002195 -0.001545 df Au 13.634881 20.910880 13.254756 0.000663 -0.000208 0.000076 df S 9.089215 15.618044 19.949419 -0.000124 0.000196 -0.000601 df S 29.078205 18.847957 6.474227 0.000285 -0.000232 0.000308 df Au 24.008363 16.956359 13.289215 -0.000293 -0.000572 0.000141 df Au 21.909446 19.510285 17.715250 0.000246 0.000153 -0.000859 df S 24.237816 20.741251 21.478407 -0.001300 0.000249 -0.000173 df Au 20.195095 21.765174 8.810259 0.000152 0.000057 0.000110 df S 21.913183 23.795004 5.040168 -0.000297 -0.000384 -0.000974 df Au 24.108542 12.489866 16.270100 0.003480 -0.006004 0.000425 df S 21.382487 31.171535 9.421412 0.000637 -0.000301 -0.000146 df S 20.918554 28.913905 20.158676 -0.000483 0.000119 0.000559 df Au 19.792757 13.287618 13.260957 -0.000213 -0.000313 0.000103 df S 26.522481 12.133766 20.094852 0.000367 0.000666 0.000789 df Au 24.254806 12.254571 10.942731 -0.004577 0.007143 -0.000673 df S 28.278768 10.557844 9.485117 -0.000276 -0.000089 0.000405 df S 31.463459 18.833057 17.069191 0.000218 -0.000074 0.000218 df Au 15.861845 10.819249 15.456978 0.001993 0.006641 0.000490 df S 12.562985 8.034874 16.993669 0.000318 -0.000087 0.000325 df S 13.828880 10.176436 6.319474 -0.000653 0.000005 -0.000350 df S 13.867769 27.649771 6.353634 0.000428 0.000109 0.000241 df Au 17.899094 15.975761 17.682689 0.000374 0.000433 -0.000401 df S 17.760804 13.283479 21.407365 0.000067 -0.000183 -0.000076 df Au 20.788457 16.455058 8.805776 0.000251 -0.000184 -0.000204 df S 21.687590 13.956129 5.049018 -0.001280 0.000924 0.000086 df Au 13.387160 25.520810 15.505228 0.004604 -0.005057 0.000203 df Au 10.451538 17.643507 10.908779 0.008061 0.000628 -0.000027 df S 7.041490 14.961517 9.379666 -0.000034 -0.000405 0.000272 df S 12.641368 29.746445 17.121397 -0.000616 -0.000675 0.000289 df Au 10.825865 11.799828 18.547708 0.000281 0.000007 0.000314 df Au 10.424951 12.565934 7.823772 -0.000087 0.000280 0.000064 df Au 16.769328 29.349455 18.683410 0.000008 -0.000045 0.000393 df Au 17.617052 29.434255 7.860882 -0.000461 -0.000223 -0.000235 df Au 28.998643 15.494840 18.626205 0.000040 -0.000058 -0.000040 df Au 28.695639 14.692685 7.940339 -0.000439 0.000011 -0.000187 df Au 20.848535 10.093693 7.128504 0.000266 -0.000302 0.000564 df S 19.944721 6.095567 8.903019 -0.000277 0.000353 -0.000020 df Au 20.914369 6.578522 13.216180 0.000176 0.000043 -0.000013 df Au 19.783524 9.908189 19.310475 -0.000481 0.000234 -0.000073 df S 21.953017 6.431398 17.532281 -0.000217 -0.000819 0.000067 df Au 25.636333 25.019721 7.177044 0.000083 -0.000125 0.000321 df S 29.521320 26.224500 9.030707 -0.000698 -0.000276 0.000384 df Au 28.629466 26.779236 13.345262 0.000834 0.000036 -0.000719 df Au 26.158960 24.197156 19.410868 0.000063 0.001073 -0.000564 df S 28.167601 27.771806 17.657496 -0.001366 -0.000564 0.000635 df Au 10.306315 21.684729 7.057859 0.000214 0.000102 0.000122 df S 7.210582 24.412762 8.778697 0.000177 0.000470 0.000027 df Au 7.075210 23.353101 13.089039 -0.000731 -0.000053 0.000288 df Au 10.549186 22.550368 19.252465 0.000233 -0.000312 0.000124 df S 6.477527 22.473824 17.398439 -0.000026 0.000062 -0.000546 df Au 18.918689 18.914539 13.259836 0.000072 0.000237 0.000981 df C 5.517544 16.289893 6.555274 0.000191 0.000030 0.000207 df C 12.904811 6.852904 6.703957 0.000239 -0.000299 0.000310 df C 5.662002 15.372423 19.463090 0.000051 0.000110 0.000115 df C 13.608617 6.225895 19.763294 0.000080 0.000110 -0.000526 df C 4.760977 25.229916 18.626205 -0.000186 0.000193 0.000178 df C 4.136491 23.403238 7.514338 -0.000737 -0.000128 -0.000466 df C 15.136978 21.212842 3.041708 -0.000657 -0.001349 0.000712 df C 14.314730 19.793782 23.436533 -0.000087 0.001063 -0.000349 df C 10.605638 29.713857 19.926646 0.000450 -0.000200 -0.000774 df C 22.444323 31.999824 19.705453 -0.000024 0.000011 0.000162 df C 23.316452 31.793445 6.608552 -0.000330 -0.000273 0.000736 df C 11.437371 30.113615 6.635034 -0.000309 0.000219 0.000040 df C 22.928587 21.147436 3.039832 0.000194 -0.000708 -0.000053 df C 30.246736 29.433937 7.908761 0.000481 0.000808 -0.000286 df C 31.418544 27.821030 18.892304 0.001099 -0.000020 0.000525 df C 21.825770 22.185862 23.503964 0.000994 -0.000877 -0.000560 df C 32.466572 20.606761 19.874865 -0.000256 -0.000184 -0.000761 df C 28.479468 9.292261 19.683169 -0.000170 0.000924 0.000189 df C 27.919468 8.547534 6.675551 -0.000162 -0.000311 -0.000215 df C 32.405397 19.740624 6.874927 -0.000409 0.000056 0.000110 df C 18.910451 14.460824 3.039808 0.001224 0.000324 0.000594 df C 22.378568 3.914173 7.721217 0.000631 -0.000606 -0.000503 df C 20.412985 3.552966 18.699436 0.000120 0.000754 0.000023 df C 20.220849 14.574290 23.486046 -0.000608 -0.000323 -0.000508 df H 4.686665 14.727463 5.473042 -0.000453 -0.000122 0.000325 df H 6.857633 17.350512 5.382905 0.000223 0.000306 -0.000605 df H 3.999893 17.543973 7.204433 -0.000492 0.000276 0.000025 df H 12.104804 6.512805 8.581838 -0.000174 0.000452 0.000117 df H 14.608875 5.705520 6.429581 -0.000185 0.000241 -0.000457 df H 11.506458 6.422207 5.237289 0.000446 0.000612 0.000167 df H 4.914231 14.028500 20.854348 0.000022 0.000015 0.000135 df H 5.223358 14.740567 17.543502 0.000284 0.000181 0.000135 df H 4.859668 17.256400 19.786130 -0.000074 -0.000351 0.000377 df H 14.567687 4.527397 19.058952 0.000156 -0.000572 -0.000215 df H 11.924938 5.665549 20.838772 -0.000677 -0.000452 -0.000202 df H 14.901557 7.323605 20.953369 0.000362 0.000200 0.000335 df H 4.555296 24.990054 20.675052 -0.000093 0.000210 -0.000072 df H 2.897383 25.247466 17.721450 0.000553 -0.000286 -0.000267 df H 5.758875 26.992108 18.221404 -0.000383 -0.000256 0.000635 df H 3.750431 21.424178 7.957263 -0.000163 0.000301 -0.000544 df H 4.170262 23.680275 5.460141 -0.000098 -0.000293 -0.000029 df H 2.691441 24.614613 8.374673 0.000442 -0.000203 0.000231 df H 13.915066 21.959111 1.539067 -0.000198 0.000312 -0.000659 df H 16.666571 20.090163 2.202640 0.000233 -0.000649 -0.000301 df H 15.929977 22.771004 4.152164 0.000229 0.000422 0.000827 df H 16.200349 19.537958 24.265379 0.000672 0.000205 0.000701 df H 13.789040 18.120437 22.337283 -0.000483 0.000138 -0.000945 df H 12.931368 20.115070 24.951320 -0.000262 -0.000332 0.001098 df H 10.950057 28.049692 21.110063 0.000019 -0.000254 0.000265 df H 8.639069 29.711199 19.267407 -0.000396 0.000016 -0.000247 df H 10.966239 31.454045 21.000786 0.000211 0.000755 -0.000011 df H 22.044876 32.751811 17.819600 -0.000262 -0.000523 -0.000172 df H 24.483281 31.700186 19.924710 -0.000344 -0.000160 0.000243 df H 21.746300 33.299325 21.162904 0.000161 0.000337 -0.000014 df H 22.403646 33.303289 5.515244 -0.000327 0.000669 -0.000237 df H 23.541404 30.095135 5.442867 -0.000132 -0.000356 -0.000441 df H 25.171566 32.445201 7.270217 0.000597 0.000147 0.000387 df H 9.606145 29.206449 6.291730 0.000294 0.000072 -0.000434 df H 11.816156 31.545078 5.184297 0.000248 -0.000044 -0.000015 df H 11.455728 30.975473 8.515174 0.000107 -0.000154 0.000143 df H 24.078200 21.907698 1.489542 -0.000274 0.000095 -0.000387 df H 21.214652 20.275662 2.265588 -0.000116 0.000320 -0.000595 df H 24.014442 19.757147 4.119428 0.000045 0.000634 0.000339 df H 30.471659 29.360874 5.849525 0.000066 0.000497 0.000186 df H 32.028542 30.012956 8.794725 -0.000377 -0.000280 -0.000029 df H 28.745104 30.758015 8.413793 0.000582 -0.000477 -0.000342 df H 32.383213 29.440285 18.028610 -0.000080 -0.000249 -0.000211 df H 32.425730 26.076619 18.438562 0.000136 0.000224 0.000384 df H 31.307824 28.070494 20.946899 -0.000194 -0.000001 -0.000156 df H 20.753433 20.634720 24.370142 -0.000216 -0.000668 0.000358 df H 20.548240 23.401027 22.416874 -0.000561 0.000152 -0.000839 df H 22.777541 23.284006 24.986703 0.000559 0.000174 0.000964 df H 33.486298 22.284711 19.212477 -0.000184 0.000243 0.000275 df H 33.761582 19.411379 20.969133 0.000597 -0.000216 -0.000393 df H 30.853193 21.187886 21.037207 -0.000182 0.000418 0.000152 df H 29.468064 9.317073 17.861558 0.000476 -0.000142 -0.001104 df H 27.216227 7.646403 19.767790 -0.000363 -0.000823 -0.000341 df H 29.842630 9.244945 21.247687 0.000211 0.000441 0.000950 df H 27.556816 6.620260 7.345126 -0.000146 -0.000154 0.000055 df H 29.712151 8.585685 5.634955 0.000234 -0.000019 0.000741 df H 26.360036 9.174856 5.466214 -0.000059 -0.000355 -0.000380 df H 32.522189 21.792729 6.607411 0.000037 -0.000286 -0.000598 df H 33.505997 18.768456 5.412507 -0.000452 0.000245 0.000170 df H 33.097312 19.227708 8.755612 -0.000188 -0.000179 0.000025 df H 18.846930 12.955022 1.612084 0.000035 -0.000575 -0.000598 df H 19.171465 16.295588 2.107433 0.000349 0.000515 -0.000401 df H 17.161324 14.468219 4.146952 -0.000252 0.000026 0.000755 df H 22.290054 3.916229 5.650289 -0.000167 0.000059 -0.000169 df H 21.936543 2.024805 8.451240 0.000063 0.000166 -0.000024 df H 24.254626 4.491813 8.361814 -0.000515 0.000031 0.000284 df H 20.488586 3.575202 20.771543 0.000265 -0.000292 0.000417 df H 21.498352 1.941523 17.975214 0.000179 0.000367 0.000028 df H 18.455594 3.432444 18.050073 0.000313 -0.000080 -0.000349 df H 22.009402 14.870164 22.483971 0.000778 0.000128 -0.000230 df H 20.492573 13.244888 25.057181 -0.000331 -0.000403 0.000658 df H 19.524313 16.385927 24.223002 -0.000101 0.000935 0.000703 df binding energy -20.8238545Ha -566.64615eV -13067.427kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.6327393Ha Electrostatic = -2.4534409Ha Exchange-correlation = 7.3476684Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3912650Ha ===================== Total DFT-D energy = -18979.0062646Ha Total Energy Binding E Time Iter Ef -18979.006265Ha -20.8238545Ha 109.8m 15 Df binding energy extrapolated to T=0K -20.8238545 Ha -566.64615 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 118 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.907928 11.222559 9.384460 2 S 7.647565 11.968423 11.338944 3 Au 8.400749 9.837818 4.645488 4 S 7.028534 10.084310 2.654200 5 Au 9.540868 12.862318 7.031155 6 Au 11.547736 14.097272 8.642529 7 Au 7.237135 13.373282 5.401709 8 Au 7.758164 8.169301 6.974278 9 Au 5.672098 9.312265 8.584052 10 Au 8.484146 5.938118 5.369196 11 Au 12.335631 11.912385 7.053562 12 Au 14.487692 10.747164 8.235071 13 Au 11.647938 14.234403 5.818825 14 Au 14.297831 10.720176 5.422967 15 Au 7.215268 11.065561 7.014115 16 S 4.809805 8.264713 10.556778 17 S 15.387523 9.973909 3.426013 18 Au 12.704678 8.972919 7.032350 19 Au 11.593980 10.324398 9.374507 20 S 12.826100 10.975797 11.365884 21 Au 10.686784 11.517634 4.662188 22 S 11.595957 12.591774 2.667142 23 Au 12.757691 6.609353 8.609766 24 S 11.315125 16.495266 4.985596 25 S 11.069622 15.300579 10.667512 26 Au 10.473876 7.031505 7.017396 27 S 14.035092 6.420912 10.633738 28 Au 12.835090 6.484840 5.790644 29 S 14.964480 5.586970 5.019308 30 S 16.649745 9.966025 9.032627 31 Au 8.393727 5.725300 8.179481 32 S 6.648045 4.251872 8.992663 33 S 7.317928 5.385138 3.344122 34 S 7.338507 14.631628 3.362198 35 Au 9.471793 8.454009 9.357276 36 S 9.398613 7.029315 11.328290 37 Au 11.000778 8.707642 4.659816 38 S 11.476579 7.385265 2.671825 39 Au 7.084180 13.505031 8.205013 40 Au 5.530716 9.336542 5.772677 41 S 3.726196 7.917294 4.963505 42 S 6.689524 15.741141 9.060253 43 Au 5.728801 6.244200 9.815024 44 Au 5.516647 6.649606 4.140162 45 Au 8.873946 15.531063 9.886835 46 Au 9.322542 15.575937 4.159799 47 Au 15.345421 8.199516 9.856563 48 Au 15.185078 7.775034 4.201847 49 Au 11.032569 5.341352 3.772242 50 S 10.554292 3.225635 4.711275 51 Au 11.067407 3.481204 6.993701 52 Au 10.468990 5.243188 10.218663 53 S 11.617036 3.403349 9.277683 54 Au 13.566163 13.239866 3.797928 55 S 15.622010 13.877408 4.778844 56 Au 15.150061 14.170962 7.062009 57 Au 13.842726 12.804584 10.271789 58 S 14.905653 14.696207 9.343944 59 Au 5.453867 11.475065 3.734858 60 S 3.815676 12.918677 4.645486 61 Au 3.744040 12.357929 6.926421 62 Au 5.582389 11.933141 10.187966 63 S 3.427760 11.892636 9.206858 64 Au 10.011339 10.009143 7.016803 65 C 2.919759 8.620240 3.468902 66 C 6.828932 3.626400 3.547581 67 C 2.996203 8.134736 10.299423 68 C 7.201370 3.294602 10.458285 69 C 2.519400 13.351096 9.856563 70 C 2.188937 12.384460 3.976416 71 C 8.010144 11.225352 1.609602 72 C 7.575029 10.474418 12.402079 73 C 5.612262 15.723896 10.544727 74 C 11.877024 16.933577 10.427676 75 C 12.338535 16.824366 3.497095 76 C 6.052396 15.935439 3.511109 77 C 12.133286 11.190741 1.608610 78 C 16.005883 15.575769 4.185136 79 C 16.625977 14.722255 9.997377 80 C 11.549700 11.740253 12.437762 81 C 17.180570 10.904628 10.517326 82 C 15.070686 4.917253 10.415885 83 C 14.774346 4.523160 3.532549 84 C 17.148197 10.446288 3.638055 85 C 10.006980 7.652338 1.608597 86 C 11.842228 2.071291 4.085892 87 C 10.802087 1.880149 9.895315 88 C 10.700412 7.712382 12.428280 89 H 2.480076 7.793438 2.896209 90 H 3.628903 9.181495 2.848510 91 H 2.116652 9.283871 3.812422 92 H 6.405587 3.446428 4.541313 93 H 7.730684 3.019231 3.402388 94 H 6.088955 3.398486 2.771454 95 H 2.600499 7.423562 11.035646 96 H 2.764082 7.800372 9.283622 97 H 2.571626 9.131693 10.470369 98 H 7.708888 2.395795 10.085563 99 H 6.310406 2.998079 11.027403 100 H 7.885564 3.875485 11.088045 101 H 2.410559 13.224167 10.940766 102 H 1.533229 13.360383 9.377788 103 H 3.047465 14.283608 9.642352 104 H 1.984643 11.337187 4.210802 105 H 2.206807 12.531062 2.889382 106 H 1.424249 13.025492 4.431686 107 H 7.363536 11.620261 0.814439 108 H 8.819569 10.631257 1.165587 109 H 8.429781 12.049896 2.197230 110 H 8.572855 10.339042 12.840686 111 H 7.296846 9.588922 11.820381 112 H 6.842985 10.644437 13.203670 113 H 5.794521 14.843258 11.170964 114 H 4.571598 15.722490 10.195873 115 H 5.803084 16.644764 11.113138 116 H 11.665646 17.331512 9.429726 117 H 12.955995 16.775016 10.543703 118 H 11.507646 17.621244 11.198927 119 H 11.855499 17.623342 2.918542 120 H 12.457575 15.925659 2.880241 121 H 13.320219 17.169261 3.847233 122 H 5.083353 15.455387 3.329440 123 H 6.252841 16.692937 2.743412 124 H 6.062110 16.391514 4.506036 125 H 12.741635 11.593055 0.788232 126 H 11.226310 10.729418 1.198897 127 H 12.707895 10.455032 2.179907 128 H 16.124908 15.537105 3.095436 129 H 16.948775 15.882172 4.653968 130 H 15.211254 16.276441 4.452387 131 H 17.136458 15.579128 9.540330 132 H 17.158958 13.799152 9.757267 133 H 16.567387 14.854266 11.084622 134 H 10.982244 10.919424 12.896124 135 H 10.873660 12.383290 11.862499 136 H 12.053356 12.321365 13.222394 137 H 17.720186 11.792561 10.166805 138 H 17.865860 10.272060 11.096387 139 H 16.326806 11.212146 11.132410 140 H 15.593828 4.930383 9.451930 141 H 14.402207 4.046302 10.460664 142 H 15.792040 4.892214 11.243792 143 H 14.582439 3.503291 3.886873 144 H 15.722993 4.543349 2.981890 145 H 13.949130 4.855125 2.892596 146 H 17.210001 11.532216 3.496492 147 H 17.730610 9.931839 2.864175 148 H 17.514343 10.174865 4.633270 149 H 9.973366 6.855502 0.853078 150 H 10.145102 8.623254 1.115205 151 H 9.081382 7.656252 2.194473 152 H 11.795389 2.072379 2.990004 153 H 11.608319 1.071481 4.472204 154 H 12.834996 2.376965 4.424881 155 H 10.842093 1.891915 10.991827 156 H 11.376438 1.027409 9.512073 157 H 9.766280 1.816371 9.551687 158 H 11.646874 7.868952 11.898005 159 H 10.844203 7.008893 13.259689 160 H 10.331822 8.671059 12.818261 ---------------------------------------------------------------------- Energy is -20.823854533 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.569 4.544 Dihedral: 7 39 9 40 -6.716 -5.496 Dihedral: 40 9 31 10 6.083 5.258 Dihedral: 10 31 23 28 -6.680 -5.341 Dihedral: 28 23 12 14 5.783 4.829 Dihedral: 14 12 6 13 -6.639 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 118 -18979.0062646 -0.0000497 0.001366 0.013899 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614986Ha -20.4325755Ha 1.44E-02 109.9m 1 Ef -18978.608226Ha -20.4258164Ha 1.13E-02 110.0m 2 Ef -18978.615861Ha -20.4334511Ha 2.45E-03 110.0m 3 Ef -18978.615183Ha -20.4327727Ha 1.18E-03 110.1m 4 Ef -18978.615076Ha -20.4326660Ha 7.92E-04 110.1m 5 Ef -18978.615043Ha -20.4326332Ha 5.50E-04 110.2m 6 Ef -18978.615043Ha -20.4326334Ha 9.15E-05 110.2m 7 Ef -18978.615064Ha -20.4326542Ha 3.78E-05 110.3m 8 Ef -18978.615068Ha -20.4326583Ha 1.89E-05 110.3m 9 Ef -18978.615070Ha -20.4326598Ha 1.07E-05 110.4m 10 Ef -18978.615071Ha -20.4326606Ha 6.32E-06 110.4m 11 Ef -18978.615072Ha -20.4326616Ha 2.53E-06 110.5m 12 Ef -18978.615072Ha -20.4326621Ha 1.15E-06 110.5m 13 Ef -18978.615072Ha -20.4326623Ha 6.94E-07 110.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16957Ha -4.614eV Energy of Lowest Unoccupied Molecular Orbital: -0.11314Ha -3.079eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.830720 21.207528 17.734881 0.000473 0.000077 -0.000322 df S 14.451859 22.610754 21.429541 0.000435 0.000360 0.000143 df Au 15.878337 18.592861 8.777445 -0.000432 -0.000229 -0.000427 df S 13.286315 19.061856 5.014163 0.000999 0.000159 0.000102 df Au 18.030794 24.304048 13.284861 0.000301 -0.000071 0.000370 df Au 21.821444 26.640559 16.332373 0.003655 0.006475 0.001311 df Au 13.674982 25.271199 10.208796 -0.005301 0.004615 -0.001337 df Au 14.663037 15.439830 13.183550 0.000120 -0.000815 -0.001066 df Au 10.718094 17.599109 16.217890 -0.007608 -0.000109 0.001077 df Au 16.032611 11.220194 10.146027 -0.000931 -0.006637 -0.000639 df Au 23.313959 22.513170 13.330166 0.000006 -0.000401 0.000365 df Au 27.376226 20.308555 15.565746 -0.007194 -0.001933 0.000557 df Au 22.013128 26.898902 10.997560 -0.003370 -0.006849 -0.000405 df Au 27.020547 20.263362 10.250705 0.007212 0.002339 -0.001484 df Au 13.631221 20.911505 13.253728 0.000450 -0.000108 0.000167 df S 9.091414 15.619946 19.948728 0.000047 0.000101 -0.000379 df S 29.075660 18.848222 6.476559 -0.000118 -0.000356 0.000268 df Au 24.008771 16.957169 13.288231 -0.000308 -0.000547 0.000140 df Au 21.906162 19.513078 17.716962 0.000081 0.000142 -0.000859 df S 24.234182 20.744103 21.482325 -0.000942 0.000017 -0.000278 df Au 20.201988 21.769337 8.807500 0.000485 0.000345 -0.000294 df S 21.911220 23.794300 5.039437 -0.001001 0.000157 -0.000361 df Au 24.110096 12.486897 16.266105 0.003482 -0.006088 0.000289 df S 21.381743 31.173588 9.419426 0.000579 -0.000112 -0.000039 df S 20.918885 28.911810 20.158430 -0.000666 0.000081 0.000429 df Au 19.794266 13.288606 13.257895 0.000005 -0.000289 0.000019 df S 26.519342 12.134431 20.094540 0.000372 0.001147 0.000776 df Au 24.253517 12.252384 10.943150 -0.005094 0.007207 -0.000355 df S 28.283406 10.555925 9.479094 -0.000006 -0.000138 0.000102 df S 31.464602 18.832608 17.074418 0.000309 -0.000028 0.000231 df Au 15.863464 10.819035 15.455637 0.002120 0.006732 0.000373 df S 12.561083 8.035282 16.997176 0.000066 0.000098 0.000218 df S 13.831106 10.174801 6.317226 -0.000572 0.000044 -0.000438 df S 13.869924 27.646936 6.352636 0.000724 0.000035 0.000159 df Au 17.902041 15.974170 17.680991 0.000410 0.000425 -0.000559 df S 17.765386 13.286250 21.410413 -0.000119 -0.000425 -0.000253 df Au 20.786160 16.458052 8.804886 0.000074 -0.000064 -0.000105 df S 21.684271 13.956647 5.047103 -0.000844 0.000845 0.000138 df Au 13.387720 25.517263 15.508100 0.004562 -0.005281 0.000200 df Au 10.452477 17.642278 10.904906 0.007959 0.000723 -0.000104 df S 7.043219 14.960079 9.374178 0.000131 -0.000474 0.000088 df S 12.642302 29.745377 17.125201 -0.000572 -0.000575 0.000395 df Au 10.828521 11.801456 18.548552 0.000345 -0.000103 0.000282 df Au 10.426385 12.566163 7.819839 -0.000272 0.000407 0.000155 df Au 16.770563 29.344175 18.684304 0.000117 -0.000140 0.000418 df Au 17.617103 29.430402 7.861086 -0.000665 -0.000356 -0.000316 df Au 28.995743 15.494011 18.628306 -0.000153 -0.000303 0.000004 df Au 28.697494 14.690875 7.937830 -0.000375 -0.000087 -0.000189 df Au 20.846023 10.095676 7.128934 0.000100 -0.000288 0.000615 df S 19.946474 6.097085 8.902286 -0.000285 0.000465 -0.000200 df Au 20.914417 6.578885 13.215839 0.000216 0.000008 0.000012 df Au 19.782764 9.911501 19.311681 -0.000693 0.000604 0.000081 df S 21.950987 6.430124 17.531644 -0.000072 -0.001108 -0.000069 df Au 25.637948 25.018930 7.174674 0.000370 -0.000202 0.000343 df S 29.519066 26.226660 9.032394 -0.000858 -0.000511 0.000848 df Au 28.626322 26.780370 13.342808 0.000881 0.000037 -0.001050 df Au 26.158093 24.195938 19.411059 0.000061 0.001040 -0.000585 df S 28.166626 27.769601 17.655816 -0.001635 -0.000559 0.000499 df Au 10.308116 21.683174 7.059143 0.000246 0.000065 0.000237 df S 7.211086 24.408257 8.777816 0.000204 0.000362 -0.000309 df Au 7.078523 23.353122 13.091457 -0.000693 -0.000062 0.000510 df Au 10.549540 22.550005 19.255645 0.000350 -0.000284 0.000146 df S 6.477850 22.476355 17.400358 -0.000188 0.000217 -0.000488 df Au 18.919748 18.915602 13.260001 0.000062 0.000135 0.001073 df C 5.518015 16.289667 6.550469 -0.000191 0.000373 -0.000147 df C 12.906329 6.851542 6.704724 0.000140 -0.000334 0.000198 df C 5.663478 15.373714 19.457919 -0.000441 0.000073 0.000095 df C 13.606082 6.227843 19.770328 0.000084 -0.000209 -0.000042 df C 4.762790 25.232914 18.623113 0.000086 -0.000219 -0.000022 df C 4.136157 23.399812 7.517556 -0.000353 -0.000051 -0.000286 df C 15.140107 21.224623 3.043153 -0.000257 -0.000487 0.000253 df C 14.313705 19.782307 23.436546 0.000042 0.000075 0.000330 df C 10.609348 29.713801 19.932636 0.000121 -0.000027 -0.000366 df C 22.444995 31.997532 19.702018 0.000103 0.000301 0.000117 df C 23.312724 31.793035 6.602357 0.000012 0.000031 0.000209 df C 11.438768 30.111273 6.635945 -0.000368 0.000444 -0.000010 df C 22.929047 21.139692 3.041013 0.000255 -0.000761 -0.000649 df C 30.244890 29.438171 7.912177 0.000350 0.000516 -0.000238 df C 31.419379 27.817983 18.889795 0.000783 0.000041 0.000344 df C 21.819644 22.195863 23.504191 0.000346 -0.000276 -0.000110 df C 32.468562 20.605966 19.881102 0.000017 -0.000032 -0.000233 df C 28.475781 9.288970 19.680172 0.000259 -0.000265 -0.000054 df C 27.921124 8.547091 6.669122 -0.000183 -0.000525 -0.000282 df C 32.404649 19.742903 6.877002 0.000123 0.000188 0.000080 df C 18.901850 14.456960 3.040002 0.000404 0.000154 0.000179 df C 22.381422 3.916199 7.724057 0.000284 -0.000383 -0.000304 df C 20.408999 3.552921 18.696311 0.000243 0.000670 0.000018 df C 20.230397 14.577373 23.488275 0.000169 0.000262 0.000244 df H 4.694290 14.726107 5.466194 -0.000236 0.000048 0.000502 df H 6.860104 17.351021 5.383387 0.000102 -0.000039 -0.000267 df H 3.998264 17.539666 7.199529 -0.000281 0.000097 -0.000018 df H 12.107787 6.512749 8.582803 -0.000066 0.000403 -0.000112 df H 14.609498 5.702687 6.432743 -0.000270 0.000230 -0.000320 df H 11.506402 6.418903 5.241010 0.000511 0.000620 0.000378 df H 4.917933 14.028030 20.846783 0.000288 0.000202 -0.000179 df H 5.227421 14.741352 17.538505 0.000301 0.000156 0.000331 df H 4.861029 17.257067 19.781704 0.000018 -0.000424 0.000372 df H 14.560149 4.526623 19.068180 0.000023 -0.000333 -0.000102 df H 11.924917 5.674008 20.850621 -0.000254 -0.000359 -0.000310 df H 14.902114 7.325719 20.954717 0.000045 0.000006 0.000099 df H 4.556593 24.998544 20.672434 -0.000261 0.000215 -0.000174 df H 2.896995 25.248573 17.723311 0.000573 -0.000220 -0.000060 df H 5.756987 26.996509 18.213251 -0.000427 -0.000110 0.000596 df H 3.744070 21.422014 7.965337 -0.000301 0.000003 -0.000450 df H 4.168732 23.674224 5.462668 -0.000190 -0.000116 -0.000080 df H 2.691988 24.616963 8.372122 0.000304 -0.000111 0.000090 df H 13.919022 21.972877 1.544510 0.000395 -0.000017 -0.000076 df H 16.666786 20.104062 2.201513 -0.000342 -0.000232 0.000010 df H 15.933837 22.777701 4.154879 -0.000085 -0.000283 0.000265 df H 16.198317 19.527282 24.262704 0.000132 0.000308 0.000309 df H 13.787959 18.111583 22.336700 -0.000313 0.000571 -0.000568 df H 12.929297 20.106775 24.947343 -0.000014 -0.000268 0.000577 df H 10.951783 28.047125 21.110744 0.000045 0.000124 -0.000019 df H 8.643185 29.720447 19.277493 0.000125 0.000157 -0.000022 df H 10.976436 31.448274 21.009445 -0.000007 0.000129 -0.000396 df H 22.042595 32.748319 17.817354 -0.000259 -0.000610 0.000151 df H 24.483637 31.697791 19.919435 -0.000484 -0.000150 0.000235 df H 21.747636 33.296822 21.158313 0.000233 0.000093 -0.000331 df H 22.394698 33.293820 5.504569 -0.000072 0.000141 0.000040 df H 23.541019 30.092384 5.443443 -0.000241 0.000076 -0.000206 df H 25.164850 32.452188 7.260353 0.000152 -0.000003 0.000243 df H 9.607900 29.203520 6.294494 0.000389 0.000128 -0.000325 df H 11.816241 31.543360 5.186503 0.000209 -0.000168 0.000197 df H 11.456421 30.972727 8.515721 0.000000 -0.000188 -0.000049 df H 24.077246 21.898862 1.489102 -0.000135 0.000136 -0.000355 df H 21.214134 20.263459 2.274343 -0.000101 0.000138 -0.000389 df H 24.016382 19.748853 4.120824 0.000167 0.000117 0.000361 df H 30.468462 29.368251 5.851477 0.000231 0.000526 -0.000203 df H 32.030893 30.012221 8.795724 0.000026 -0.000236 0.000070 df H 28.745924 30.765998 8.422794 0.000165 -0.000000 -0.000174 df H 32.382811 29.441518 18.029552 0.000124 0.000153 -0.000319 df H 32.429839 26.073687 18.433374 0.000527 -0.000377 0.000287 df H 31.308668 28.064975 20.946177 -0.000199 0.000115 0.000321 df H 20.749195 20.647296 24.372520 0.000197 -0.000191 0.000128 df H 20.544133 23.409390 22.417490 -0.000106 -0.000200 -0.000260 df H 22.769463 23.294881 24.983835 0.000030 -0.000273 0.000348 df H 33.496350 22.278123 19.219071 -0.000311 0.000009 0.000357 df H 33.753779 19.408052 20.981315 0.000299 0.000099 -0.000591 df H 30.853348 21.193409 21.035121 0.000133 0.000210 -0.000214 df H 29.463657 9.323670 17.860795 0.000172 0.000163 -0.000457 df H 27.211695 7.645884 19.762206 -0.000110 -0.000367 -0.000279 df H 29.838072 9.242086 21.243168 -0.000106 0.000546 0.000484 df H 27.562847 6.618732 7.337514 -0.000108 -0.000125 0.000082 df H 29.709601 8.589756 5.621879 0.000170 0.000007 0.000706 df H 26.357806 9.177214 5.467197 0.000115 -0.000205 -0.000186 df H 32.520538 21.794693 6.612396 0.000033 -0.000499 -0.000421 df H 33.506508 18.770446 5.416966 -0.000540 0.000300 0.000467 df H 33.094803 19.230044 8.756958 -0.000302 -0.000043 -0.000390 df H 18.837674 12.950617 1.617025 -0.000017 0.000144 0.000025 df H 19.162783 16.288076 2.103717 0.000354 0.000034 -0.000241 df H 17.154532 14.464622 4.146277 0.000225 -0.000074 0.000252 df H 22.294106 3.918403 5.653026 -0.000136 0.000077 -0.000139 df H 21.939653 2.025162 8.451830 0.000064 -0.000091 -0.000032 df H 24.259920 4.491761 8.362586 -0.000154 0.000016 0.000224 df H 20.478501 3.574175 20.767012 0.000049 -0.000383 -0.000174 df H 21.494650 1.941610 17.975807 -0.000064 0.000678 0.000224 df H 18.452795 3.429802 18.047307 0.000656 -0.000175 0.000006 df H 22.015585 14.871378 22.482774 0.000318 0.000034 -0.000093 df H 20.500374 13.246561 25.056710 -0.000482 -0.000221 0.000278 df H 19.533117 16.387321 24.223118 0.000003 0.000386 0.000417 df binding energy -20.8239071Ha -566.64759eV -13067.460kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.6459278Ha Electrostatic = -2.4422393Ha Exchange-correlation = 7.3495824Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3912448Ha ===================== Total DFT-D energy = -18979.0063172Ha Total Energy Binding E Time Iter Ef -18979.006317Ha -20.8239071Ha 110.8m 15 Df binding energy extrapolated to T=0K -20.8239071 Ha -566.64759 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 119 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.906433 11.222540 9.384895 2 S 7.647594 11.965096 11.340025 3 Au 8.402454 9.838918 4.644824 4 S 7.030815 10.087100 2.653381 5 Au 9.541485 12.861148 7.030046 6 Au 11.547411 14.097576 8.642720 7 Au 7.236489 13.372942 5.402262 8 Au 7.759345 8.170406 6.976434 9 Au 5.671771 9.313047 8.582138 10 Au 8.484092 5.937471 5.369046 11 Au 12.337216 11.913456 7.054020 12 Au 14.486875 10.746824 8.237038 13 Au 11.648846 14.234286 5.819658 14 Au 14.298658 10.722909 5.424440 15 Au 7.213331 11.065892 7.013571 16 S 4.810969 8.265719 10.556412 17 S 15.386177 9.974050 3.427248 18 Au 12.704895 8.973347 7.031829 19 Au 11.592242 10.325876 9.375412 20 S 12.824177 10.977307 11.367957 21 Au 10.690432 11.519837 4.660728 22 S 11.594918 12.591401 2.666755 23 Au 12.758514 6.607782 8.607652 24 S 11.314731 16.496352 4.984546 25 S 11.069797 15.299471 10.667382 26 Au 10.474674 7.032027 7.015776 27 S 14.033431 6.421264 10.633573 28 Au 12.834409 6.483683 5.790866 29 S 14.966934 5.585955 5.016120 30 S 16.650350 9.965787 9.035393 31 Au 8.394583 5.725187 8.178771 32 S 6.647039 4.252088 8.994518 33 S 7.319106 5.384273 3.342932 34 S 7.339648 14.630129 3.361670 35 Au 9.473352 8.453167 9.356377 36 S 9.401037 7.030781 11.329903 37 Au 10.999562 8.709226 4.659345 38 S 11.474822 7.385539 2.670812 39 Au 7.084476 13.503154 8.206533 40 Au 5.531212 9.335891 5.770628 41 S 3.727111 7.916533 4.960601 42 S 6.690018 15.740575 9.062266 43 Au 5.730206 6.245062 9.815471 44 Au 5.517405 6.649727 4.138081 45 Au 8.874600 15.528269 9.887308 46 Au 9.322569 15.573898 4.159908 47 Au 15.343887 8.199078 9.857675 48 Au 15.186060 7.774076 4.200519 49 Au 11.031240 5.342402 3.772470 50 S 10.555219 3.226438 4.710887 51 Au 11.067433 3.481396 6.993521 52 Au 10.468588 5.244940 10.219301 53 S 11.615962 3.402675 9.277346 54 Au 13.567018 13.239447 3.796674 55 S 15.620817 13.878551 4.779737 56 Au 15.148397 14.171562 7.060710 57 Au 13.842267 12.803939 10.271890 58 S 14.905137 14.695040 9.343055 59 Au 5.454820 11.474242 3.735537 60 S 3.815942 12.916293 4.645020 61 Au 3.745793 12.357940 6.927701 62 Au 5.582576 11.932949 10.189649 63 S 3.427931 11.893975 9.207873 64 Au 10.011899 10.009706 7.016890 65 C 2.920008 8.620121 3.466359 66 C 6.829735 3.625680 3.547987 67 C 2.996983 8.135419 10.296688 68 C 7.200028 3.295633 10.462007 69 C 2.520360 13.352683 9.854927 70 C 2.188760 12.382647 3.978119 71 C 8.011799 11.231587 1.610367 72 C 7.574487 10.468346 12.402086 73 C 5.614225 15.723867 10.547897 74 C 11.877380 16.932365 10.425859 75 C 12.336562 16.824150 3.493817 76 C 6.053135 15.934200 3.511591 77 C 12.133529 11.186643 1.609235 78 C 16.004907 15.578009 4.186944 79 C 16.626419 14.720642 9.996049 80 C 11.546459 11.745545 12.437882 81 C 17.181623 10.904207 10.520626 82 C 15.068734 4.915511 10.414299 83 C 14.775223 4.522926 3.529147 84 C 17.147802 10.447494 3.639153 85 C 10.002428 7.650294 1.608700 86 C 11.843739 2.072363 4.087395 87 C 10.799977 1.880125 9.893662 88 C 10.705465 7.714014 12.429460 89 H 2.484112 7.792720 2.892586 90 H 3.630211 9.181765 2.848766 91 H 2.115790 9.281592 3.809827 92 H 6.407165 3.446398 4.541823 93 H 7.731013 3.017732 3.404061 94 H 6.088926 3.396737 2.773423 95 H 2.602458 7.423314 11.031642 96 H 2.766232 7.800787 9.280977 97 H 2.572346 9.132047 10.468027 98 H 7.704899 2.395385 10.090446 99 H 6.310395 3.002556 11.033673 100 H 7.885859 3.876604 11.088759 101 H 2.411245 13.228660 10.939381 102 H 1.533024 13.360969 9.378772 103 H 3.046466 14.285937 9.638037 104 H 1.981277 11.336042 4.215075 105 H 2.205998 12.527860 2.890720 106 H 1.424539 13.026736 4.430336 107 H 7.365629 11.627546 0.817319 108 H 8.819683 10.638612 1.164991 109 H 8.431823 12.053440 2.198667 110 H 8.571780 10.333393 12.839270 111 H 7.296274 9.584237 11.820073 112 H 6.841889 10.640047 13.201565 113 H 5.795434 14.841899 11.171325 114 H 4.573777 15.727383 10.201210 115 H 5.808480 16.641710 11.117719 116 H 11.664439 17.329664 9.428538 117 H 12.956183 16.773748 10.540911 118 H 11.508353 17.619919 11.196497 119 H 11.850764 17.618331 2.912893 120 H 12.457371 15.924204 2.880546 121 H 13.316665 17.172958 3.842013 122 H 5.084282 15.453837 3.330903 123 H 6.252885 16.692027 2.744579 124 H 6.062477 16.390061 4.506326 125 H 12.741130 11.588379 0.787999 126 H 11.226036 10.722961 1.203530 127 H 12.708922 10.450643 2.180646 128 H 16.123216 15.541009 3.096468 129 H 16.950018 15.881783 4.654497 130 H 15.211688 16.280665 4.457151 131 H 17.136246 15.579781 9.540828 132 H 17.161132 13.797601 9.754521 133 H 16.567833 14.851345 11.084240 134 H 10.980001 10.926078 12.897382 135 H 10.871487 12.387716 11.862825 136 H 12.049081 12.327120 13.220876 137 H 17.725505 11.789075 10.170294 138 H 17.861731 10.270299 11.102834 139 H 16.326889 11.215069 11.131307 140 H 15.591496 4.933874 9.451526 141 H 14.399809 4.046027 10.457709 142 H 15.789628 4.890701 11.241401 143 H 14.585631 3.502482 3.882845 144 H 15.721644 4.545503 2.974970 145 H 13.947950 4.856372 2.893116 146 H 17.209128 11.533255 3.499129 147 H 17.730880 9.932892 2.866535 148 H 17.513015 10.176101 4.633983 149 H 9.968468 6.853171 0.855693 150 H 10.140508 8.619278 1.113239 151 H 9.077787 7.654348 2.194115 152 H 11.797533 2.073530 2.991453 153 H 11.609965 1.071669 4.472516 154 H 12.837797 2.376938 4.425290 155 H 10.836756 1.891372 10.989429 156 H 11.374479 1.027456 9.512387 157 H 9.764798 1.814973 9.550223 158 H 11.650146 7.869594 11.897372 159 H 10.848331 7.009778 13.259440 160 H 10.336480 8.671797 12.818322 ---------------------------------------------------------------------- Energy is -20.823907139 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.523 4.544 Dihedral: 7 39 9 40 -6.662 -5.496 Dihedral: 40 9 31 10 6.066 5.258 Dihedral: 10 31 23 28 -6.662 -5.341 Dihedral: 28 23 12 14 5.747 4.829 Dihedral: 14 12 6 13 -6.586 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 119 -18979.0063172 -0.0000526 0.001635 0.026728 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.614985Ha -20.4325749Ha 1.44E-02 110.9m 1 Ef -18978.608286Ha -20.4258763Ha 1.13E-02 110.9m 2 Ef -18978.615943Ha -20.4335332Ha 2.45E-03 111.0m 3 Ef -18978.615271Ha -20.4328605Ha 1.20E-03 111.0m 4 Ef -18978.615163Ha -20.4327525Ha 8.14E-04 111.1m 5 Ef -18978.615127Ha -20.4327168Ha 5.66E-04 111.1m 6 Ef -18978.615123Ha -20.4327132Ha 9.14E-05 111.2m 7 Ef -18978.615144Ha -20.4327338Ha 3.78E-05 111.2m 8 Ef -18978.615148Ha -20.4327381Ha 1.90E-05 111.3m 9 Ef -18978.615150Ha -20.4327396Ha 1.07E-05 111.3m 10 Ef -18978.615150Ha -20.4327404Ha 6.29E-06 111.4m 11 Ef -18978.615151Ha -20.4327414Ha 2.54E-06 111.4m 12 Ef -18978.615152Ha -20.4327418Ha 1.15E-06 111.5m 13 Ef -18978.615152Ha -20.4327420Ha 6.97E-07 111.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16956Ha -4.614eV Energy of Lowest Unoccupied Molecular Orbital: -0.11322Ha -3.081eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.827391 21.207629 17.736134 0.000360 0.000208 -0.000100 df S 14.450554 22.600205 21.433804 0.000409 0.000567 -0.000034 df Au 15.882754 18.595874 8.776610 -0.000161 -0.000273 -0.000351 df S 13.291694 19.071590 5.010873 0.000604 -0.000092 0.000243 df Au 18.031489 24.302651 13.283593 0.000376 -0.000102 0.000294 df Au 21.820792 26.639700 16.332196 0.003653 0.006484 0.001299 df Au 13.674678 25.268802 10.211207 -0.005307 0.004467 -0.001186 df Au 14.665100 15.441713 13.187609 0.000146 -0.000684 -0.000796 df Au 10.720181 17.600834 16.212648 -0.007398 0.000023 0.000713 df Au 16.033276 11.218863 10.145927 -0.000895 -0.006743 -0.000761 df Au 23.316276 22.515017 13.331122 0.000077 -0.000278 0.000205 df Au 27.375509 20.307498 15.570785 -0.007205 -0.001905 0.000527 df Au 22.015838 26.898679 10.998223 -0.003328 -0.007038 -0.000255 df Au 27.020435 20.268997 10.255646 0.007067 0.002485 -0.001192 df Au 13.629552 20.910966 13.251807 0.000325 -0.000051 0.000216 df S 9.093654 15.622136 19.947515 0.000103 0.000026 -0.000094 df S 29.072618 18.848154 6.479537 -0.000370 -0.000378 0.000087 df Au 24.009795 16.958686 13.287126 -0.000247 -0.000378 0.000125 df Au 21.903722 19.515589 17.719789 0.000008 0.000140 -0.000752 df S 24.228139 20.750790 21.487831 -0.000434 -0.000125 -0.000528 df Au 20.208372 21.773172 8.806013 0.000678 0.000495 -0.000527 df S 21.913841 23.789455 5.036762 -0.001183 0.000506 0.000031 df Au 24.111495 12.484225 16.261347 0.003534 -0.006167 0.000340 df S 21.382662 31.174325 9.415180 0.000361 -0.000057 0.000117 df S 20.919507 28.909231 20.158879 -0.000644 0.000088 0.000417 df Au 19.795531 13.290037 13.254754 0.000102 -0.000235 -0.000028 df S 26.515086 12.133661 20.091857 0.000304 0.001158 0.000645 df Au 24.253992 12.250419 10.940384 -0.005181 0.007088 -0.000287 df S 28.284206 10.551490 9.471252 0.000009 -0.000198 -0.000140 df S 31.465323 18.834253 17.080895 0.000266 0.000012 0.000084 df Au 15.865596 10.816881 15.455712 0.002083 0.006638 0.000378 df S 12.562699 8.034772 17.003566 -0.000008 0.000239 0.000075 df S 13.834208 10.173737 6.316168 -0.000384 0.000093 -0.000404 df S 13.871160 27.643477 6.352030 0.000619 0.000028 -0.000028 df Au 17.905060 15.972117 17.680860 0.000401 0.000330 -0.000564 df S 17.773769 13.291490 21.415692 -0.000237 -0.000366 -0.000277 df Au 20.784647 16.461134 8.803286 -0.000145 0.000170 0.000052 df S 21.677537 13.955828 5.042934 -0.000251 0.000615 0.000291 df Au 13.386489 25.513148 15.512018 0.004472 -0.005359 0.000240 df Au 10.452328 17.640918 10.899545 0.007680 0.000675 -0.000234 df S 7.044391 14.961588 9.367632 0.000186 -0.000291 -0.000032 df S 12.641868 29.742437 17.130469 -0.000340 -0.000539 0.000248 df Au 10.832739 11.803270 18.550617 0.000365 -0.000169 0.000277 df Au 10.428499 12.567155 7.815435 -0.000347 0.000426 0.000167 df Au 16.770339 29.337819 18.685586 0.000025 -0.000182 0.000382 df Au 17.619394 29.426228 7.861409 -0.000511 -0.000307 -0.000262 df Au 28.992788 15.495356 18.631339 -0.000188 -0.000343 0.000010 df Au 28.697686 14.687948 7.935577 -0.000322 -0.000239 -0.000158 df Au 20.842821 10.097114 7.127330 0.000004 -0.000107 0.000541 df S 19.950393 6.096076 8.901104 -0.000170 0.000274 -0.000325 df Au 20.914325 6.578417 13.215413 0.000230 -0.000044 -0.000007 df Au 19.783996 9.913450 19.314214 -0.000662 0.000597 0.000060 df S 21.946938 6.429461 17.532147 0.000106 -0.000867 -0.000150 df Au 25.639592 25.018653 7.169799 0.000267 -0.000296 0.000225 df S 29.518416 26.232376 9.030906 -0.000637 -0.000423 0.000827 df Au 28.623980 26.782490 13.342082 0.000770 0.000121 -0.000854 df Au 26.155591 24.195458 19.412320 -0.000144 0.000641 -0.000417 df S 28.170952 27.768561 17.654018 -0.001109 -0.000306 0.000215 df Au 10.309881 21.684466 7.059365 0.000288 0.000022 0.000312 df S 7.207961 24.403176 8.777094 0.000055 0.000203 -0.000473 df Au 7.080072 23.354237 13.092546 -0.000634 0.000013 0.000424 df Au 10.548598 22.548668 19.259793 0.000377 -0.000232 0.000115 df S 6.477615 22.480914 17.403333 -0.000255 0.000236 -0.000268 df Au 18.921102 18.916296 13.258519 0.000034 0.000036 0.000875 df C 5.520198 16.290089 6.543417 -0.000403 0.000563 -0.000336 df C 12.906185 6.851511 6.705501 0.000044 -0.000021 0.000100 df C 5.665799 15.373260 19.452034 -0.000501 -0.000025 0.000060 df C 13.605481 6.229973 19.781174 0.000045 -0.000369 0.000302 df C 4.766234 25.240996 18.620235 0.000311 -0.000550 -0.000155 df C 4.134139 23.392572 7.520601 0.000153 0.000026 -0.000086 df C 15.148839 21.242514 3.045966 0.000173 0.000275 -0.000127 df C 14.312151 19.765053 23.435276 0.000128 -0.000698 0.000872 df C 10.613266 29.711813 19.943357 0.000030 -0.000037 0.000109 df C 22.443776 31.994995 19.698172 0.000042 0.000290 0.000129 df C 23.309310 31.790554 6.592024 0.000245 0.000164 -0.000238 df C 11.441758 30.108755 6.636064 -0.000097 0.000382 -0.000039 df C 22.930755 21.127315 3.043898 0.000152 -0.000214 -0.000773 df C 30.239804 29.445652 7.916270 0.000127 -0.000034 -0.000104 df C 31.421634 27.810976 18.887129 0.000103 0.000026 0.000100 df C 21.807523 22.209441 23.503537 -0.000330 0.000259 0.000257 df C 32.469058 20.606681 19.890072 0.000096 -0.000101 0.000064 df C 28.472977 9.288261 19.676546 0.000497 -0.000977 -0.000177 df C 27.920749 8.546704 6.659611 -0.000176 -0.000515 -0.000156 df C 32.403087 19.743434 6.879437 0.000281 0.000149 0.000048 df C 18.886465 14.453883 3.040692 -0.000366 0.000073 -0.000197 df C 22.388541 3.919548 7.727471 -0.000355 0.000018 0.000034 df C 20.400026 3.551390 18.692895 0.000480 0.000450 -0.000074 df C 20.244112 14.582564 23.489908 0.000747 0.000666 0.000814 df H 4.703046 14.725517 5.456887 -0.000079 0.000180 0.000606 df H 6.863708 17.352538 5.380999 -0.000043 -0.000316 0.000022 df H 3.998314 17.536948 7.190980 -0.000077 -0.000028 -0.000047 df H 12.112329 6.513429 8.585926 -0.000054 0.000336 -0.000064 df H 14.608336 5.700004 6.432199 -0.000054 0.000066 -0.000240 df H 11.501282 6.417155 5.246305 0.000304 0.000485 0.000306 df H 4.921536 14.022480 20.836604 0.000363 0.000146 -0.000218 df H 5.232143 14.743990 17.530721 0.000260 0.000072 0.000254 df H 4.861456 17.255818 19.779930 -0.000023 -0.000181 0.000428 df H 14.550447 4.522724 19.081592 0.000020 -0.000262 -0.000102 df H 11.925745 5.687339 20.868319 -0.000066 -0.000318 -0.000303 df H 14.908663 7.326333 20.957970 -0.000141 -0.000093 -0.000037 df H 4.559305 25.011320 20.670238 -0.000376 0.000154 -0.000146 df H 2.898574 25.256525 17.723412 0.000423 -0.000172 0.000008 df H 5.760159 27.004564 18.205349 -0.000364 0.000163 0.000524 df H 3.738815 21.415544 7.973228 -0.000411 -0.000289 -0.000361 df H 4.165062 23.663922 5.464728 -0.000278 0.000035 -0.000216 df H 2.689237 24.613526 8.370035 0.000119 0.000028 0.000020 df H 13.927142 21.999605 1.553754 0.000600 -0.000193 0.000127 df H 16.669960 20.120951 2.197769 -0.000552 -0.000118 0.000168 df H 15.948121 22.786644 4.163689 -0.000212 -0.000586 0.000037 df H 16.195958 19.508002 24.258313 -0.000335 0.000326 -0.000002 df H 13.785843 18.097856 22.333310 -0.000123 0.000943 -0.000225 df H 12.927848 20.090656 24.943815 0.000234 -0.000207 0.000119 df H 10.951197 28.039141 21.113290 0.000081 0.000272 -0.000171 df H 8.645939 29.732353 19.292485 0.000156 0.000253 -0.000001 df H 10.992153 31.439435 21.025461 -0.000120 -0.000062 -0.000546 df H 22.040676 32.743035 17.812720 -0.000282 -0.000597 0.000210 df H 24.482690 31.696025 19.915999 -0.000418 -0.000202 0.000242 df H 21.745528 33.296595 21.151733 0.000228 0.000084 -0.000431 df H 22.382158 33.279627 5.487256 -0.000024 -0.000053 0.000153 df H 23.544814 30.084996 5.442945 -0.000316 0.000236 -0.000100 df H 25.157860 32.462829 7.245632 0.000039 -0.000039 0.000239 df H 9.610461 29.201613 6.292430 0.000269 0.000037 -0.000295 df H 11.820242 31.543833 5.189550 0.000213 -0.000062 0.000194 df H 11.456368 30.968250 8.516930 -0.000088 -0.000141 -0.000031 df H 24.072836 21.884963 1.485240 0.000171 0.000350 -0.000575 df H 21.214419 20.239981 2.288966 -0.000516 -0.000387 -0.000450 df H 24.026142 19.739128 4.123401 0.000475 -0.000599 0.000608 df H 30.462625 29.380388 5.854308 0.000350 0.000508 -0.000516 df H 32.028782 30.016976 8.798314 0.000391 -0.000198 0.000195 df H 28.742270 30.775716 8.432157 -0.000186 0.000459 -0.000037 df H 32.386875 29.436271 18.030353 0.000210 0.000388 -0.000362 df H 32.432981 26.066209 18.428676 0.000772 -0.000723 0.000237 df H 31.312939 28.055997 20.944874 -0.000130 0.000199 0.000628 df H 20.741888 20.662209 24.377312 0.000456 0.000057 -0.000013 df H 20.531268 23.416204 22.413353 0.000207 -0.000437 0.000148 df H 22.754307 23.315303 24.977798 -0.000294 -0.000523 -0.000021 df H 33.510850 22.271108 19.227735 -0.000160 0.000217 0.000193 df H 33.740716 19.403172 21.000062 0.000312 0.000099 -0.000508 df H 30.850134 21.205003 21.033283 0.000045 0.000113 -0.000295 df H 29.464147 9.333299 17.861205 -0.000090 0.000415 0.000089 df H 27.208880 7.646749 19.751578 0.000096 0.000039 -0.000242 df H 29.831762 9.239086 21.240758 -0.000339 0.000584 0.000087 df H 27.567183 6.616141 7.324761 -0.000104 -0.000193 0.000116 df H 29.705725 8.594506 5.606355 0.000192 0.000005 0.000603 df H 26.353753 9.178271 5.463569 0.000203 -0.000105 -0.000088 df H 32.518178 21.795516 6.613713 0.000004 -0.000341 -0.000323 df H 33.507307 18.767915 5.422787 -0.000427 0.000184 0.000452 df H 33.090991 19.233907 8.761002 -0.000305 -0.000008 -0.000433 df H 18.816547 12.943200 1.624727 -0.000039 0.000471 0.000339 df H 19.149973 16.280283 2.097239 0.000397 -0.000136 -0.000175 df H 17.142556 14.468335 4.150448 0.000406 -0.000115 -0.000012 df H 22.308139 3.924718 5.655328 -0.000064 0.000076 -0.000399 df H 21.945380 2.025553 8.449357 -0.000002 -0.000405 0.000030 df H 24.268257 4.492468 8.369849 0.000380 0.000076 0.000249 df H 20.457841 3.575400 20.763985 -0.000110 -0.000379 -0.000146 df H 21.490850 1.940230 17.979745 -0.000012 0.000656 0.000240 df H 18.445654 3.426077 18.036590 0.000379 -0.000200 0.000097 df H 22.026191 14.873282 22.481226 -0.000167 -0.000050 0.000112 df H 20.513170 13.252603 25.057351 -0.000587 0.000023 -0.000098 df H 19.548668 16.392338 24.221580 0.000144 -0.000138 0.000141 df binding energy -20.8240412Ha -566.65123eV -13067.544kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.6678723Ha Electrostatic = -2.4193179Ha Exchange-correlation = 7.3485258Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3912992Ha ===================== Total DFT-D energy = -18979.0064513Ha Total Energy Binding E Time Iter Ef -18979.006451Ha -20.8240412Ha 111.7m 15 Df binding energy extrapolated to T=0K -20.8240412 Ha -566.65123 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 120 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.904672 11.222594 9.385558 2 S 7.646904 11.959513 11.342281 3 Au 8.404791 9.840513 4.644382 4 S 7.033662 10.092251 2.651640 5 Au 9.541853 12.860409 7.029374 6 Au 11.547066 14.097122 8.642626 7 Au 7.236328 13.371674 5.403538 8 Au 7.760436 8.171402 6.978582 9 Au 5.672875 9.313960 8.579364 10 Au 8.484444 5.936766 5.368994 11 Au 12.338442 11.914434 7.054526 12 Au 14.486496 10.746265 8.239705 13 Au 11.650280 14.234168 5.820009 14 Au 14.298598 10.725891 5.427054 15 Au 7.212448 11.065607 7.012554 16 S 4.812154 8.266878 10.555770 17 S 15.384567 9.974014 3.428823 18 Au 12.705436 8.974150 7.031244 19 Au 11.590951 10.327205 9.376908 20 S 12.820979 10.980845 11.370870 21 Au 10.693810 11.521866 4.659942 22 S 11.596305 12.588837 2.665339 23 Au 12.759254 6.606368 8.605134 24 S 11.315217 16.496742 4.982299 25 S 11.070127 15.298106 10.667619 26 Au 10.475344 7.032785 7.014114 27 S 14.031179 6.420857 10.632153 28 Au 12.834660 6.482643 5.789402 29 S 14.967357 5.583608 5.011971 30 S 16.650732 9.966658 9.038820 31 Au 8.395712 5.724047 8.178811 32 S 6.647894 4.251818 8.997900 33 S 7.320748 5.383710 3.342372 34 S 7.340302 14.628298 3.361350 35 Au 9.474950 8.452080 9.356308 36 S 9.405474 7.033554 11.332696 37 Au 10.998761 8.710857 4.658498 38 S 11.471259 7.385106 2.668606 39 Au 7.083825 13.500977 8.208607 40 Au 5.531134 9.335172 5.767791 41 S 3.727731 7.917331 4.957137 42 S 6.689788 15.739020 9.065054 43 Au 5.732438 6.246021 9.816564 44 Au 5.518524 6.650252 4.135750 45 Au 8.874481 15.524905 9.887986 46 Au 9.323782 15.571690 4.160079 47 Au 15.342323 8.199789 9.859280 48 Au 15.186162 7.772527 4.199327 49 Au 11.029546 5.343163 3.771621 50 S 10.557293 3.225904 4.710262 51 Au 11.067384 3.481148 6.993295 52 Au 10.469240 5.245972 10.220642 53 S 11.613819 3.402324 9.277613 54 Au 13.567888 13.239301 3.794094 55 S 15.620473 13.881576 4.778950 56 Au 15.147158 14.172684 7.060326 57 Au 13.840943 12.803685 10.272557 58 S 14.907426 14.694490 9.342104 59 Au 5.455754 11.474925 3.735655 60 S 3.814288 12.913605 4.644638 61 Au 3.746613 12.358530 6.928277 62 Au 5.582078 11.932241 10.191843 63 S 3.427806 11.896387 9.209447 64 Au 10.012616 10.010073 7.016106 65 C 2.921163 8.620344 3.462627 66 C 6.829659 3.625663 3.548398 67 C 2.998211 8.135179 10.293573 68 C 7.199710 3.296760 10.467746 69 C 2.522182 13.356960 9.853404 70 C 2.187692 12.378816 3.979731 71 C 8.016420 11.241054 1.611856 72 C 7.573664 10.459216 12.401414 73 C 5.616298 15.722815 10.553570 74 C 11.876735 16.931022 10.423824 75 C 12.334756 16.822837 3.488349 76 C 6.054717 15.932867 3.511654 77 C 12.134433 11.180094 1.610762 78 C 16.002215 15.581968 4.189109 79 C 16.627613 14.716935 9.994638 80 C 11.540044 11.752730 12.437536 81 C 17.181886 10.904586 10.525373 82 C 15.067251 4.915136 10.412380 83 C 14.775024 4.522721 3.524115 84 C 17.146975 10.447775 3.640441 85 C 9.994287 7.648665 1.609065 86 C 11.847506 2.074136 4.089202 87 C 10.795229 1.879314 9.891854 88 C 10.712723 7.716761 12.430324 89 H 2.488745 7.792408 2.887660 90 H 3.632118 9.182568 2.847502 91 H 2.115817 9.280153 3.805303 92 H 6.409569 3.446758 4.543476 93 H 7.730398 3.016312 3.403773 94 H 6.086216 3.395812 2.776225 95 H 2.604365 7.420377 11.026256 96 H 2.768731 7.802183 9.276858 97 H 2.572572 9.131386 10.467088 98 H 7.699765 2.393322 10.097544 99 H 6.310833 3.009610 11.043039 100 H 7.889325 3.876929 11.090480 101 H 2.412680 13.235420 10.938219 102 H 1.533859 13.365178 9.378826 103 H 3.048145 14.290200 9.633856 104 H 1.978496 11.332618 4.219251 105 H 2.204056 12.522408 2.891809 106 H 1.423083 13.024917 4.429232 107 H 7.369926 11.641690 0.822211 108 H 8.821363 10.647549 1.163009 109 H 8.439382 12.058173 2.203330 110 H 8.570532 10.323190 12.836946 111 H 7.295154 9.576973 11.818279 112 H 6.841122 10.631517 13.199698 113 H 5.795124 14.837674 11.172672 114 H 4.575234 15.733684 10.209143 115 H 5.816797 16.637033 11.126195 116 H 11.663423 17.326868 9.426086 117 H 12.955682 16.772814 10.539093 118 H 11.507238 17.619800 11.193015 119 H 11.844128 17.610820 2.903731 120 H 12.459379 15.920294 2.880282 121 H 13.312966 17.178589 3.834223 122 H 5.085637 15.452828 3.329811 123 H 6.255003 16.692278 2.746192 124 H 6.062449 16.387692 4.506966 125 H 12.738796 11.581024 0.785955 126 H 11.226187 10.710537 1.211269 127 H 12.714087 10.445497 2.182010 128 H 16.120127 15.547432 3.097966 129 H 16.948901 15.884300 4.655867 130 H 15.209754 16.285808 4.462106 131 H 17.138396 15.577004 9.541252 132 H 17.162795 13.793644 9.752036 133 H 16.570094 14.846594 11.083550 134 H 10.976135 10.933970 12.899918 135 H 10.864679 12.391321 11.860636 136 H 12.041061 12.337927 13.217681 137 H 17.733178 11.785363 10.174879 138 H 17.854818 10.267717 11.112754 139 H 16.325188 11.221205 11.130334 140 H 15.591755 4.938969 9.451743 141 H 14.398319 4.046485 10.452085 142 H 15.786288 4.889114 11.240125 143 H 14.587925 3.501111 3.876096 144 H 15.719593 4.548017 2.966755 145 H 13.945806 4.856932 2.891196 146 H 17.207878 11.533690 3.499826 147 H 17.731303 9.931553 2.869615 148 H 17.510998 10.178145 4.636123 149 H 9.957288 6.849247 0.859769 150 H 10.133729 8.615155 1.109811 151 H 9.071450 7.656313 2.196322 152 H 11.804959 2.076871 2.992671 153 H 11.612995 1.071876 4.471207 154 H 12.842209 2.377312 4.429133 155 H 10.825823 1.892020 10.987828 156 H 11.372468 1.026725 9.514472 157 H 9.761020 1.813002 9.544552 158 H 11.655758 7.870602 11.896552 159 H 10.855102 7.012976 13.259779 160 H 10.344709 8.674452 12.817508 ---------------------------------------------------------------------- Energy is -20.824041233 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.507 4.544 Dihedral: 7 39 9 40 -6.675 -5.496 Dihedral: 40 9 31 10 6.098 5.258 Dihedral: 10 31 23 28 -6.665 -5.341 Dihedral: 28 23 12 14 5.757 4.829 Dihedral: 14 12 6 13 -6.565 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 120 -18979.0064513 -0.0001341 0.001385 0.023746 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.615146Ha -20.4327362Ha 1.44E-02 111.8m 1 Ef -18978.608466Ha -20.4260561Ha 1.13E-02 111.9m 2 Ef -18978.616129Ha -20.4337192Ha 2.46E-03 111.9m 3 Ef -18978.615447Ha -20.4330372Ha 1.20E-03 112.0m 4 Ef -18978.615339Ha -20.4329291Ha 8.13E-04 112.0m 5 Ef -18978.615303Ha -20.4328929Ha 5.62E-04 112.1m 6 Ef -18978.615300Ha -20.4328901Ha 9.12E-05 112.1m 7 Ef -18978.615321Ha -20.4329107Ha 3.80E-05 112.2m 8 Ef -18978.615325Ha -20.4329151Ha 1.92E-05 112.2m 9 Ef -18978.615327Ha -20.4329167Ha 1.08E-05 112.3m 10 Ef -18978.615328Ha -20.4329175Ha 6.31E-06 112.3m 11 Ef -18978.615328Ha -20.4329183Ha 2.55E-06 112.3m 12 Ef -18978.615329Ha -20.4329187Ha 1.20E-06 112.4m 13 Ef -18978.615329Ha -20.4329189Ha 7.22E-07 112.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16957Ha -4.614eV Energy of Lowest Unoccupied Molecular Orbital: -0.11330Ha -3.083eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.823773 21.207309 17.736749 0.000198 0.000330 0.000160 df S 14.449230 22.590012 21.436908 0.000330 0.000587 -0.000082 df Au 15.886705 18.598880 8.776747 0.000164 -0.000283 -0.000200 df S 13.295683 19.079732 5.008145 0.000103 -0.000269 0.000351 df Au 18.031707 24.301618 13.281124 0.000405 -0.000100 0.000166 df Au 21.819228 26.638808 16.330649 0.003626 0.006476 0.001207 df Au 13.675825 25.267195 10.214614 -0.005255 0.004304 -0.000923 df Au 14.666754 15.444387 13.192810 0.000140 -0.000518 -0.000456 df Au 10.722986 17.602063 16.206647 -0.007125 0.000134 0.000256 df Au 16.032726 11.217784 10.145621 -0.000919 -0.006888 -0.000957 df Au 23.318689 22.517585 13.331744 0.000121 -0.000125 0.000027 df Au 27.375883 20.305832 15.574794 -0.007131 -0.001944 0.000480 df Au 22.018489 26.900185 10.999490 -0.003298 -0.007131 -0.000095 df Au 27.019942 20.274304 10.261024 0.006874 0.002622 -0.000801 df Au 13.626780 20.910915 13.249860 0.000192 -0.000034 0.000256 df S 9.096177 15.624874 19.945957 0.000086 -0.000066 0.000180 df S 29.070217 18.848869 6.482381 -0.000476 -0.000361 -0.000118 df Au 24.011791 16.960255 13.285786 -0.000112 -0.000120 0.000107 df Au 21.901702 19.518163 17.722996 -0.000005 0.000163 -0.000564 df S 24.223560 20.756644 21.493221 0.000106 -0.000136 -0.000758 df Au 20.213502 21.775585 8.805961 0.000777 0.000511 -0.000605 df S 21.916577 23.785000 5.034874 -0.001134 0.000664 0.000225 df Au 24.113512 12.481308 16.256908 0.003653 -0.006273 0.000475 df S 21.382206 31.175500 9.411307 0.000065 -0.000098 0.000218 df S 20.921473 28.906217 20.158448 -0.000522 0.000155 0.000417 df Au 19.796686 13.291668 13.251615 0.000124 -0.000123 -0.000046 df S 26.509942 12.131501 20.089056 0.000247 0.000843 0.000401 df Au 24.256905 12.246250 10.938866 -0.005062 0.006835 -0.000308 df S 28.286743 10.548166 9.463970 -0.000095 -0.000193 -0.000328 df S 31.465439 18.834959 17.087402 0.000108 0.000023 -0.000096 df Au 15.865534 10.815111 15.455155 0.001961 0.006517 0.000396 df S 12.562969 8.034162 17.009096 -0.000000 0.000315 -0.000041 df S 13.837890 10.172179 6.315195 -0.000191 0.000179 -0.000306 df S 13.871560 27.639655 6.351346 0.000308 0.000073 -0.000271 df Au 17.907397 15.969978 17.680776 0.000340 0.000177 -0.000510 df S 17.781281 13.296979 21.420165 -0.000211 -0.000082 -0.000153 df Au 20.783340 16.464129 8.802099 -0.000382 0.000455 0.000235 df S 21.672156 13.954458 5.039740 0.000303 0.000254 0.000428 df Au 13.386106 25.511013 15.515610 0.004399 -0.005329 0.000278 df Au 10.450413 17.638815 10.895048 0.007304 0.000567 -0.000364 df S 7.045768 14.962791 9.361258 0.000202 0.000065 -0.000152 df S 12.642781 29.740752 17.134935 0.000004 -0.000542 0.000024 df Au 10.835953 11.805705 18.551837 0.000340 -0.000169 0.000288 df Au 10.431289 12.567214 7.810477 -0.000325 0.000372 0.000120 df Au 16.770687 29.331517 18.686257 -0.000166 -0.000224 0.000306 df Au 17.622002 29.422214 7.862331 -0.000139 -0.000167 -0.000112 df Au 28.989541 15.496502 18.634527 -0.000138 -0.000260 -0.000033 df Au 28.699226 14.685595 7.933260 -0.000257 -0.000440 -0.000125 df Au 20.840061 10.099791 7.126444 -0.000091 0.000237 0.000391 df S 19.954652 6.095788 8.900885 0.000038 0.000015 -0.000366 df Au 20.913880 6.579005 13.215120 0.000208 -0.000097 -0.000062 df Au 19.785263 9.915413 19.315379 -0.000467 0.000433 -0.000060 df S 21.942500 6.430781 17.532581 0.000245 -0.000277 -0.000197 df Au 25.639692 25.018398 7.165964 -0.000019 -0.000445 0.000080 df S 29.517826 26.238387 9.028798 -0.000244 -0.000067 0.000536 df Au 28.619081 26.784081 13.342270 0.000526 0.000244 -0.000384 df Au 26.153542 24.192875 19.413626 -0.000455 0.000055 -0.000155 df S 28.175716 27.766734 17.651694 -0.000170 -0.000022 -0.000171 df Au 10.311751 21.684086 7.060094 0.000379 -0.000053 0.000368 df S 7.206231 24.396662 8.777528 -0.000102 -0.000077 -0.000512 df Au 7.084197 23.354773 13.093530 -0.000510 0.000140 0.000179 df Au 10.547960 22.547898 19.263309 0.000362 -0.000195 0.000064 df S 6.478662 22.484785 17.406675 -0.000166 0.000178 0.000029 df Au 18.922491 18.917010 13.255995 -0.000011 -0.000052 0.000496 df C 5.522798 16.289263 6.536899 -0.000474 0.000559 -0.000316 df C 12.906743 6.851079 6.706632 0.000006 0.000366 0.000002 df C 5.669265 15.373334 19.445450 -0.000292 -0.000053 0.000041 df C 13.603917 6.233324 19.791103 -0.000021 -0.000534 0.000550 df C 4.768789 25.248434 18.617337 0.000451 -0.000682 -0.000191 df C 4.132796 23.386321 7.524169 0.000563 0.000044 0.000039 df C 15.155171 21.259139 3.049419 0.000550 0.000875 -0.000415 df C 14.310118 19.750128 23.432212 0.000171 -0.001002 0.001066 df C 10.617590 29.710373 19.953164 -0.000185 0.000019 0.000487 df C 22.442939 31.991825 19.693729 -0.000120 0.000079 0.000095 df C 23.304770 31.788269 6.582595 0.000430 0.000336 -0.000655 df C 11.444833 30.105278 6.637037 0.000282 0.000131 -0.000053 df C 22.931833 21.117295 3.048450 -0.000033 0.000156 -0.000743 df C 30.235340 29.451985 7.920751 -0.000130 -0.000539 0.000023 df C 31.422497 27.804876 18.883858 -0.000535 -0.000043 -0.000119 df C 21.797750 22.222750 23.502174 -0.000870 0.000581 0.000502 df C 32.469820 20.606734 19.898859 0.000201 0.000010 0.000353 df C 28.468715 9.288342 19.672956 0.000504 -0.001256 -0.000242 df C 27.921641 8.547597 6.650624 -0.000062 -0.000409 0.000047 df C 32.401199 19.744405 6.882317 0.000129 0.000052 -0.000026 df C 18.873032 14.449504 3.042256 -0.000963 0.000074 -0.000503 df C 22.394659 3.923023 7.730790 -0.000734 0.000315 0.000267 df C 20.391520 3.549729 18.689617 0.000480 0.000034 -0.000028 df C 20.256050 14.585786 23.489669 0.000946 0.000780 0.001060 df H 4.712310 14.723950 5.446699 -0.000014 0.000206 0.000593 df H 6.867342 17.354551 5.379399 -0.000092 -0.000486 0.000227 df H 3.997983 17.532877 7.182969 0.000025 -0.000045 -0.000028 df H 12.116573 6.513533 8.589131 -0.000037 0.000234 0.000047 df H 14.608148 5.696915 6.433772 0.000144 -0.000110 -0.000141 df H 11.498007 6.414264 5.250709 0.000048 0.000329 0.000163 df H 4.925597 14.018585 20.827128 0.000381 0.000005 -0.000145 df H 5.237100 14.745873 17.522415 0.000156 -0.000035 0.000047 df H 4.862499 17.255322 19.775821 -0.000100 0.000095 0.000475 df H 14.540527 4.520729 19.094537 -0.000054 -0.000106 -0.000065 df H 11.926570 5.700473 20.885594 0.000186 -0.000292 -0.000292 df H 14.913544 7.328718 20.960469 -0.000339 -0.000200 -0.000168 df H 4.563071 25.023130 20.668160 -0.000458 0.000035 -0.000105 df H 2.898875 25.261963 17.723727 0.000184 -0.000143 0.000019 df H 5.762566 27.011307 18.195493 -0.000258 0.000376 0.000421 df H 3.733594 21.410796 7.982758 -0.000458 -0.000470 -0.000258 df H 4.163182 23.653868 5.467325 -0.000350 0.000185 -0.000334 df H 2.688163 24.612374 8.368178 -0.000052 0.000167 -0.000031 df H 13.932098 22.023351 1.563192 0.000743 -0.000331 0.000317 df H 16.672804 20.138674 2.195350 -0.000701 0.000013 0.000307 df H 15.958181 22.796453 4.171913 -0.000291 -0.000802 -0.000198 df H 16.193355 19.490250 24.253602 -0.000544 0.000287 -0.000201 df H 13.783177 18.084329 22.329946 0.000000 0.001077 0.000042 df H 12.925268 20.076928 24.938706 0.000343 -0.000128 -0.000214 df H 10.951685 28.031994 21.115674 0.000143 0.000348 -0.000226 df H 8.649470 29.743896 19.306448 0.000244 0.000358 0.000061 df H 11.007356 31.431179 21.040622 -0.000241 -0.000265 -0.000668 df H 22.038576 32.738689 17.807785 -0.000300 -0.000533 0.000137 df H 24.482710 31.694070 19.910784 -0.000235 -0.000265 0.000258 df H 21.744433 33.294882 21.146401 0.000159 0.000159 -0.000373 df H 22.369931 33.266253 5.471053 0.000104 -0.000279 0.000307 df H 23.547242 30.078108 5.443062 -0.000373 0.000411 0.000029 df H 25.149761 32.472812 7.231456 -0.000161 -0.000103 0.000170 df H 9.612749 29.198741 6.292998 0.000150 -0.000055 -0.000265 df H 11.822828 31.542841 5.192138 0.000228 0.000097 0.000119 df H 11.457325 30.964142 8.518625 -0.000183 -0.000060 0.000051 df H 24.069521 21.870883 1.484318 0.000311 0.000347 -0.000568 df H 21.215766 20.220937 2.303049 -0.000513 -0.000662 -0.000376 df H 24.033254 19.731659 4.126277 0.000526 -0.000894 0.000510 df H 30.456087 29.390265 5.858051 0.000428 0.000414 -0.000623 df H 32.027560 30.019726 8.800407 0.000639 -0.000205 0.000280 df H 28.740441 30.784275 8.442583 -0.000371 0.000740 0.000067 df H 32.388115 29.432408 18.031494 0.000166 0.000454 -0.000332 df H 32.435037 26.061235 18.422784 0.000795 -0.000772 0.000254 df H 31.315634 28.046717 20.942401 -0.000049 0.000242 0.000701 df H 20.734526 20.677923 24.380683 0.000659 0.000286 -0.000137 df H 20.521730 23.425460 22.409601 0.000429 -0.000561 0.000536 df H 22.742457 23.334484 24.971582 -0.000558 -0.000690 -0.000354 df H 33.525219 22.262914 19.236094 -0.000058 0.000271 0.000079 df H 33.728133 19.398116 21.018416 0.000259 0.000162 -0.000409 df H 30.847983 21.214798 21.032149 0.000071 -0.000075 -0.000394 df H 29.461978 9.342109 17.860713 -0.000320 0.000647 0.000566 df H 27.205194 7.647641 19.742283 0.000269 0.000380 -0.000189 df H 29.826201 9.235044 21.236994 -0.000466 0.000526 -0.000246 df H 27.572949 6.614642 7.312629 -0.000111 -0.000310 0.000155 df H 29.701988 8.599492 5.589001 0.000269 -0.000059 0.000408 df H 26.349429 9.180505 5.461971 0.000198 0.000024 -0.000013 df H 32.515795 21.797447 6.617482 -0.000015 -0.000053 -0.000216 df H 33.507972 18.766990 5.427558 -0.000220 -0.000033 0.000273 df H 33.087857 19.237102 8.765522 -0.000237 0.000013 -0.000278 df H 18.799583 12.934906 1.632524 -0.000044 0.000753 0.000633 df H 19.136983 16.271752 2.092536 0.000383 -0.000364 -0.000078 df H 17.131191 14.468617 4.153872 0.000490 -0.000142 -0.000278 df H 22.318708 3.929937 5.658378 -0.000008 0.000078 -0.000407 df H 21.950662 2.027356 8.448610 -0.000029 -0.000505 0.000030 df H 24.275003 4.493697 8.374949 0.000569 0.000047 0.000188 df H 20.440594 3.576907 20.760736 -0.000223 -0.000315 -0.000189 df H 21.486267 1.938784 17.981411 0.000034 0.000558 0.000213 df H 18.438815 3.423509 18.027576 0.000240 -0.000220 0.000187 df H 22.035907 14.874085 22.478346 -0.000460 -0.000109 0.000255 df H 20.526037 13.256829 25.056648 -0.000605 0.000193 -0.000329 df H 19.562862 16.395759 24.219531 0.000201 -0.000492 -0.000075 df binding energy -20.8242489Ha -566.65689eV -13067.674kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.6909775Ha Electrostatic = -2.3966039Ha Exchange-correlation = 7.3487401Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3913299Ha ===================== Total DFT-D energy = -18979.0066589Ha Total Energy Binding E Time Iter Ef -18979.006659Ha -20.8242489Ha 112.7m 15 Df binding energy extrapolated to T=0K -20.8242489 Ha -566.65689 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 121 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.902757 11.222425 9.385883 2 S 7.646203 11.954119 11.343923 3 Au 8.406882 9.842103 4.644455 4 S 7.035773 10.096559 2.650196 5 Au 9.541968 12.859862 7.028068 6 Au 11.546238 14.096650 8.641807 7 Au 7.236935 13.370824 5.405341 8 Au 7.761312 8.172817 6.981334 9 Au 5.674360 9.314611 8.576188 10 Au 8.484153 5.936196 5.368832 11 Au 12.339719 11.915793 7.054855 12 Au 14.486693 10.745383 8.241826 13 Au 11.651683 14.234965 5.820679 14 Au 14.298338 10.728700 5.429900 15 Au 7.210982 11.065580 7.011524 16 S 4.813490 8.268327 10.554946 17 S 15.383296 9.974392 3.430328 18 Au 12.706492 8.974980 7.030535 19 Au 11.589881 10.328567 9.378606 20 S 12.818556 10.983943 11.373723 21 Au 10.696525 11.523143 4.659914 22 S 11.597753 12.586480 2.664341 23 Au 12.760321 6.604824 8.602785 24 S 11.314976 16.497364 4.980249 25 S 11.071167 15.296511 10.667391 26 Au 10.475955 7.033648 7.012453 27 S 14.028457 6.419714 10.630671 28 Au 12.836201 6.480436 5.788599 29 S 14.968700 5.581849 5.008117 30 S 16.650793 9.967031 9.042264 31 Au 8.395679 5.723110 8.178516 32 S 6.648037 4.251495 9.000826 33 S 7.322696 5.382885 3.341857 34 S 7.340513 14.626276 3.360988 35 Au 9.476186 8.450949 9.356264 36 S 9.409449 7.036458 11.335063 37 Au 10.998070 8.712442 4.657870 38 S 11.468411 7.384381 2.666916 39 Au 7.083622 13.499847 8.210507 40 Au 5.530120 9.334059 5.765411 41 S 3.728460 7.917968 4.953764 42 S 6.690272 15.738128 9.067417 43 Au 5.734139 6.247310 9.817209 44 Au 5.520000 6.650283 4.133126 45 Au 8.874666 15.521570 9.888341 46 Au 9.325162 15.569565 4.160566 47 Au 15.340604 8.200396 9.860967 48 Au 15.186976 7.771282 4.198100 49 Au 11.028086 5.344579 3.771152 50 S 10.559547 3.225752 4.710145 51 Au 11.067149 3.481460 6.993140 52 Au 10.469910 5.247011 10.221258 53 S 11.611471 3.403023 9.277842 54 Au 13.567941 13.239166 3.792065 55 S 15.620161 13.884757 4.777834 56 Au 15.144565 14.173525 7.060425 57 Au 13.839858 12.802318 10.273249 58 S 14.909947 14.693523 9.340874 59 Au 5.456744 11.474724 3.736041 60 S 3.813373 12.910157 4.644868 61 Au 3.748796 12.358814 6.928798 62 Au 5.581740 11.931834 10.193704 63 S 3.428360 11.898436 9.211216 64 Au 10.013351 10.010451 7.014770 65 C 2.922539 8.619907 3.459178 66 C 6.829954 3.625435 3.548997 67 C 3.000046 8.135218 10.290089 68 C 7.198883 3.298533 10.473001 69 C 2.523534 13.360896 9.851870 70 C 2.186981 12.375508 3.981619 71 C 8.019771 11.249852 1.613683 72 C 7.572588 10.451318 12.399792 73 C 5.618587 15.722052 10.558760 74 C 11.876292 16.929345 10.421472 75 C 12.332353 16.821627 3.483359 76 C 6.056345 15.931027 3.512169 77 C 12.135003 11.174791 1.613170 78 C 15.999853 15.585319 4.191481 79 C 16.628069 14.713707 9.992907 80 C 11.534872 11.759773 12.436815 81 C 17.182289 10.904614 10.530023 82 C 15.064995 4.915179 10.410480 83 C 14.775496 4.523193 3.519359 84 C 17.145976 10.448289 3.641965 85 C 9.987178 7.646348 1.609893 86 C 11.850743 2.075974 4.090958 87 C 10.790728 1.878436 9.890119 88 C 10.719040 7.718465 12.430198 89 H 2.493647 7.791579 2.882269 90 H 3.634041 9.183633 2.846656 91 H 2.115641 9.277999 3.801064 92 H 6.411814 3.446813 4.545173 93 H 7.730299 3.014677 3.404606 94 H 6.084483 3.394282 2.778556 95 H 2.606514 7.418316 11.021241 96 H 2.771354 7.803180 9.272462 97 H 2.573123 9.131123 10.464914 98 H 7.694516 2.392267 10.104394 99 H 6.311269 3.016560 11.052180 100 H 7.891908 3.878190 11.091802 101 H 2.414673 13.241670 10.937119 102 H 1.534019 13.368055 9.378992 103 H 3.049419 14.293768 9.628640 104 H 1.975733 11.330105 4.224294 105 H 2.203061 12.517088 2.893184 106 H 1.422515 13.024308 4.428249 107 H 7.372549 11.654255 0.827205 108 H 8.822868 10.656927 1.161729 109 H 8.444706 12.063364 2.207682 110 H 8.569155 10.313796 12.834454 111 H 7.293743 9.569815 11.816498 112 H 6.839758 10.624253 13.196995 113 H 5.795382 14.833892 11.173934 114 H 4.577103 15.739792 10.216532 115 H 5.824842 16.632664 11.134218 116 H 11.662312 17.324568 9.423474 117 H 12.955692 16.771780 10.536333 118 H 11.506659 17.618893 11.190193 119 H 11.837658 17.603743 2.895156 120 H 12.460664 15.916650 2.880344 121 H 13.308680 17.183872 3.826722 122 H 5.086848 15.451308 3.330111 123 H 6.256371 16.691752 2.747561 124 H 6.062955 16.385518 4.507862 125 H 12.737042 11.573573 0.785467 126 H 11.226900 10.700459 1.218721 127 H 12.717850 10.441544 2.183532 128 H 16.116667 15.552659 3.099947 129 H 16.948255 15.885755 4.656975 130 H 15.208786 16.290337 4.467622 131 H 17.139052 15.574960 9.541856 132 H 17.163882 13.791012 9.748918 133 H 16.571520 14.841683 11.082241 134 H 10.972239 10.942285 12.901702 135 H 10.859632 12.396220 11.858650 136 H 12.034790 12.348077 13.214392 137 H 17.740782 11.781026 10.179303 138 H 17.848159 10.265041 11.122467 139 H 16.324049 11.226388 11.129734 140 H 15.590607 4.943631 9.451482 141 H 14.396368 4.046957 10.447166 142 H 15.783346 4.886975 11.238133 143 H 14.590976 3.500318 3.869677 144 H 15.717615 4.550655 2.957572 145 H 13.943517 4.858114 2.890350 146 H 17.206617 11.534712 3.501821 147 H 17.731655 9.931064 2.872140 148 H 17.509340 10.179836 4.638515 149 H 9.948311 6.844858 0.863895 150 H 10.126855 8.610641 1.107322 151 H 9.065436 7.656462 2.198134 152 H 11.810552 2.079633 2.994285 153 H 11.615790 1.072830 4.470812 154 H 12.845778 2.377962 4.431832 155 H 10.816697 1.892818 10.986108 156 H 11.370043 1.025960 9.515353 157 H 9.757400 1.811643 9.539782 158 H 11.660900 7.871027 11.895029 159 H 10.861911 7.015212 13.259407 160 H 10.352221 8.676262 12.816424 ---------------------------------------------------------------------- Energy is -20.824248890 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.524 4.544 Dihedral: 7 39 9 40 -6.726 -5.496 Dihedral: 40 9 31 10 6.161 5.258 Dihedral: 10 31 23 28 -6.691 -5.341 Dihedral: 28 23 12 14 5.811 4.829 Dihedral: 14 12 6 13 -6.576 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 121 -18979.0066589 -0.0002077 0.001256 0.025535 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.615248Ha -20.4328379Ha 1.44E-02 112.8m 1 Ef -18978.608630Ha -20.4262204Ha 1.13E-02 112.8m 2 Ef -18978.616299Ha -20.4338885Ha 2.46E-03 112.9m 3 Ef -18978.615616Ha -20.4332056Ha 1.21E-03 112.9m 4 Ef -18978.615506Ha -20.4330963Ha 8.22E-04 113.0m 5 Ef -18978.615468Ha -20.4330584Ha 5.61E-04 113.0m 6 Ef -18978.615466Ha -20.4330556Ha 9.11E-05 113.1m 7 Ef -18978.615486Ha -20.4330762Ha 3.80E-05 113.1m 8 Ef -18978.615491Ha -20.4330807Ha 1.92E-05 113.1m 9 Ef -18978.615492Ha -20.4330823Ha 1.08E-05 113.2m 10 Ef -18978.615493Ha -20.4330831Ha 6.32E-06 113.2m 11 Ef -18978.615494Ha -20.4330839Ha 2.57E-06 113.3m 12 Ef -18978.615494Ha -20.4330843Ha 1.20E-06 113.3m 13 Ef -18978.615495Ha -20.4330845Ha 7.23E-07 113.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16956Ha -4.614eV Energy of Lowest Unoccupied Molecular Orbital: -0.11338Ha -3.085eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.820580 21.205714 17.736730 0.000033 0.000373 0.000423 df S 14.448168 22.579135 21.439140 0.000202 0.000423 0.000009 df Au 15.889538 18.601103 8.778017 0.000462 -0.000252 -0.000005 df S 13.299842 19.087756 5.005737 -0.000347 -0.000286 0.000362 df Au 18.031378 24.302113 13.277860 0.000366 -0.000025 0.000005 df Au 21.817126 26.637637 16.328178 0.003574 0.006453 0.001074 df Au 13.678091 25.266599 10.219147 -0.005144 0.004179 -0.000627 df Au 14.668184 15.446832 13.198427 0.000111 -0.000378 -0.000089 df Au 10.725937 17.602674 16.199952 -0.006856 0.000179 -0.000174 df Au 16.031446 11.216973 10.145310 -0.000984 -0.007036 -0.001179 df Au 23.320876 22.520709 13.332412 0.000149 0.000042 -0.000108 df Au 27.376371 20.303657 15.578091 -0.007033 -0.002035 0.000397 df Au 22.021352 26.902924 11.001064 -0.003284 -0.007119 0.000064 df Au 27.019219 20.278991 10.266499 0.006694 0.002710 -0.000435 df Au 13.624238 20.910774 13.248202 0.000065 -0.000090 0.000275 df S 9.099288 15.628534 19.942940 0.000071 -0.000148 0.000358 df S 29.068139 18.850028 6.486147 -0.000467 -0.000334 -0.000261 df Au 24.014493 16.961477 13.284286 0.000066 0.000149 0.000093 df Au 21.900588 19.520542 17.725800 0.000001 0.000199 -0.000373 df S 24.218691 20.762189 21.499081 0.000503 -0.000046 -0.000813 df Au 20.216829 21.775471 8.807526 0.000758 0.000383 -0.000536 df S 21.918882 23.779585 5.033560 -0.000977 0.000632 0.000211 df Au 24.115887 12.478567 16.251945 0.003809 -0.006365 0.000630 df S 21.381651 31.176330 9.406787 -0.000175 -0.000200 0.000199 df S 20.924308 28.902437 20.157043 -0.000395 0.000218 0.000392 df Au 19.797672 13.293612 13.248632 0.000099 0.000031 -0.000038 df S 26.503607 12.128812 20.085701 0.000195 0.000328 0.000081 df Au 24.260798 12.240909 10.937858 -0.004856 0.006543 -0.000335 df S 28.290037 10.545237 9.456579 -0.000244 -0.000122 -0.000399 df S 31.464635 18.835537 17.095219 -0.000088 0.000051 -0.000195 df Au 15.864269 10.814406 15.454286 0.001815 0.006454 0.000375 df S 12.563007 8.033436 17.015080 0.000054 0.000294 -0.000065 df S 13.841832 10.170398 6.314545 -0.000042 0.000322 -0.000176 df S 13.871907 27.634908 6.351476 0.000009 0.000115 -0.000479 df Au 17.909336 15.968281 17.680261 0.000241 0.000031 -0.000437 df S 17.788706 13.303317 21.423684 -0.000044 0.000342 0.000065 df Au 20.783083 16.466027 8.801625 -0.000567 0.000722 0.000425 df S 21.666345 13.953105 5.036832 0.000664 -0.000121 0.000446 df Au 13.386771 25.509867 15.519076 0.004370 -0.005222 0.000284 df Au 10.448803 17.636621 10.890904 0.006948 0.000446 -0.000446 df S 7.047782 14.964244 9.354576 0.000200 0.000487 -0.000243 df S 12.644022 29.739127 17.139855 0.000327 -0.000571 -0.000157 df Au 10.839363 11.809194 18.552248 0.000277 -0.000093 0.000311 df Au 10.435123 12.567172 7.805402 -0.000214 0.000269 0.000034 df Au 16.771591 29.324362 18.686760 -0.000354 -0.000279 0.000225 df Au 17.624809 29.417289 7.863726 0.000283 -0.000024 0.000068 df Au 28.984979 15.498261 18.638293 -0.000048 -0.000108 -0.000113 df Au 28.700970 14.683938 7.931418 -0.000195 -0.000601 -0.000102 df Au 20.837409 10.103048 7.125698 -0.000200 0.000623 0.000206 df S 19.959542 6.096573 8.901570 0.000222 -0.000139 -0.000269 df Au 20.912693 6.581500 13.215282 0.000148 -0.000124 -0.000132 df Au 19.786385 9.917938 19.316235 -0.000181 0.000235 -0.000200 df S 21.936728 6.433126 17.533342 0.000286 0.000412 -0.000214 df Au 25.638662 25.018634 7.162873 -0.000318 -0.000596 -0.000030 df S 29.516440 26.244956 9.026187 0.000118 0.000336 0.000134 df Au 28.611816 26.784417 13.342445 0.000219 0.000350 0.000136 df Au 26.151626 24.189533 19.414934 -0.000767 -0.000484 0.000089 df S 28.179992 27.763634 17.649399 0.000740 0.000165 -0.000560 df Au 10.313697 21.682776 7.060722 0.000492 -0.000141 0.000401 df S 7.205427 24.388828 8.778870 -0.000135 -0.000417 -0.000432 df Au 7.090894 23.354338 13.094865 -0.000328 0.000267 -0.000104 df Au 10.547719 22.547597 19.266752 0.000323 -0.000181 0.000015 df S 6.480934 22.488970 17.410322 0.000096 0.000064 0.000303 df Au 18.924017 18.917943 13.253057 -0.000060 -0.000116 0.000043 df C 5.526442 16.287667 6.529710 -0.000391 0.000362 -0.000099 df C 12.907515 6.850351 6.708543 0.000025 0.000665 -0.000056 df C 5.673868 15.373392 19.437604 0.000075 -0.000016 -0.000011 df C 13.602421 6.238307 19.801288 -0.000083 -0.000529 0.000499 df C 4.771069 25.256948 18.614457 0.000401 -0.000556 -0.000135 df C 4.131041 23.379610 7.527982 0.000638 -0.000001 0.000023 df C 15.160407 21.275993 3.055374 0.000603 0.000935 -0.000382 df C 14.307249 19.735678 23.426097 0.000147 -0.000666 0.000794 df C 10.622811 29.708320 19.963068 -0.000266 -0.000041 0.000499 df C 22.442145 31.988186 19.688376 -0.000282 -0.000234 0.000047 df C 23.299054 31.785005 6.573141 0.000410 0.000327 -0.000707 df C 11.448075 30.101036 6.638822 0.000602 -0.000174 -0.000037 df C 22.933398 21.107685 3.055299 -0.000150 0.000352 -0.000468 df C 30.230834 29.459204 7.925615 -0.000257 -0.000699 0.000089 df C 31.423642 27.798341 18.880368 -0.000770 -0.000110 -0.000193 df C 21.788866 22.236786 23.498588 -0.000914 0.000505 0.000382 df C 32.470017 20.606448 19.908237 0.000272 0.000145 0.000388 df C 28.463607 9.290148 19.668949 0.000238 -0.000904 -0.000161 df C 27.922841 8.549471 6.640425 0.000098 -0.000273 0.000193 df C 32.398832 19.745361 6.886096 -0.000225 -0.000075 -0.000116 df C 18.859767 14.443998 3.046274 -0.001026 0.000133 -0.000433 df C 22.401889 3.926799 7.733929 -0.000740 0.000370 0.000340 df C 20.381921 3.548497 18.686190 0.000375 -0.000315 0.000026 df C 20.267830 14.587774 23.486519 0.000673 0.000517 0.000842 df H 4.722448 14.721668 5.434718 -0.000069 0.000096 0.000448 df H 6.871562 17.357609 5.377054 -0.000021 -0.000505 0.000302 df H 3.997667 17.528025 7.173994 -0.000021 0.000076 0.000042 df H 12.121141 6.513199 8.593085 0.000011 0.000121 0.000160 df H 14.607878 5.693668 6.436122 0.000250 -0.000232 -0.000023 df H 11.495353 6.411930 5.255245 -0.000191 0.000212 -0.000013 df H 4.931101 14.014677 20.817045 0.000361 -0.000187 0.000020 df H 5.242598 14.747841 17.512794 0.000025 -0.000122 -0.000209 df H 4.863602 17.254331 19.770275 -0.000196 0.000337 0.000507 df H 14.529764 4.519147 19.108552 -0.000098 -0.000062 -0.000067 df H 11.927548 5.715446 20.904613 0.000262 -0.000341 -0.000154 df H 14.919426 7.332660 20.963115 -0.000432 -0.000216 -0.000188 df H 4.568449 25.035794 20.666183 -0.000494 -0.000125 -0.000064 df H 2.898926 25.267726 17.724028 -0.000071 -0.000126 0.000004 df H 5.766231 27.017455 18.183921 -0.000121 0.000467 0.000300 df H 3.729404 21.406175 7.993981 -0.000409 -0.000496 -0.000145 df H 4.162426 23.642401 5.470348 -0.000384 0.000323 -0.000383 df H 2.687322 24.611025 8.366434 -0.000155 0.000246 -0.000096 df H 13.934897 22.048885 1.575257 0.000638 -0.000308 0.000267 df H 16.676339 20.158729 2.193498 -0.000576 0.000006 0.000306 df H 15.967497 22.808099 4.182784 -0.000176 -0.000630 -0.000218 df H 16.190406 19.470837 24.247567 -0.000350 0.000163 -0.000202 df H 13.778871 18.069385 22.324414 0.000006 0.000832 0.000145 df H 12.921372 20.062785 24.931683 0.000234 -0.000031 -0.000311 df H 10.952368 28.023583 21.118517 0.000237 0.000273 -0.000125 df H 8.653073 29.756190 19.321514 0.000133 0.000481 0.000097 df H 11.024361 31.422158 21.057327 -0.000299 -0.000235 -0.000615 df H 22.036447 32.734338 17.801766 -0.000311 -0.000439 -0.000057 df H 24.483092 31.692597 19.904390 -0.000006 -0.000313 0.000269 df H 21.742895 33.291776 21.141262 0.000042 0.000269 -0.000190 df H 22.356357 33.251831 5.453387 0.000141 -0.000269 0.000300 df H 23.549820 30.069789 5.443115 -0.000395 0.000425 0.000058 df H 25.140805 32.483622 7.216034 -0.000194 -0.000088 0.000124 df H 9.614964 29.195802 6.294545 0.000058 -0.000107 -0.000234 df H 11.826142 31.540364 5.194853 0.000266 0.000246 -0.000001 df H 11.458892 30.959500 8.521059 -0.000275 0.000010 0.000157 df H 24.066251 21.854811 1.484892 0.000328 0.000179 -0.000477 df H 21.218791 20.202403 2.318859 -0.000291 -0.000738 -0.000274 df H 24.040922 19.726937 4.131487 0.000367 -0.000796 0.000176 df H 30.447837 29.399704 5.862835 0.000451 0.000245 -0.000483 df H 32.025823 30.023239 8.802169 0.000673 -0.000254 0.000272 df H 28.738537 30.791796 8.454320 -0.000354 0.000767 0.000121 df H 32.388748 29.427940 18.032852 0.000014 0.000352 -0.000220 df H 32.435407 26.056225 18.415631 0.000584 -0.000552 0.000325 df H 31.317784 28.035801 20.938993 0.000009 0.000244 0.000520 df H 20.725687 20.695403 24.383469 0.000638 0.000243 -0.000109 df H 20.512406 23.437003 22.403262 0.000335 -0.000366 0.000696 df H 22.732140 23.356065 24.963142 -0.000614 -0.000610 -0.000438 df H 33.540988 22.253131 19.245113 0.000082 0.000329 -0.000051 df H 33.713850 19.392001 21.038493 0.000256 0.000153 -0.000207 df H 30.845748 21.225490 21.032092 0.000023 -0.000268 -0.000382 df H 29.459711 9.350841 17.858840 -0.000360 0.000820 0.000689 df H 27.200813 7.648670 19.732289 0.000231 0.000416 -0.000134 df H 29.820872 9.230573 21.233174 -0.000365 0.000386 -0.000345 df H 27.579489 6.613938 7.299096 -0.000114 -0.000435 0.000188 df H 29.697808 8.604908 5.569012 0.000377 -0.000187 0.000161 df H 26.344183 9.183558 5.460590 0.000139 0.000147 0.000069 df H 32.513576 21.799538 6.622472 -0.000018 0.000282 -0.000099 df H 33.507422 18.766007 5.432274 -0.000000 -0.000305 -0.000006 df H 33.085049 19.240389 8.771050 -0.000136 0.000042 -0.000010 df H 18.782803 12.924111 1.642479 -0.000036 0.000723 0.000678 df H 19.122256 16.262337 2.088697 0.000362 -0.000397 -0.000083 df H 17.118385 14.467758 4.159315 0.000227 -0.000148 -0.000375 df H 22.329431 3.935758 5.661805 0.000022 0.000078 -0.000259 df H 21.956624 2.030488 8.448347 -0.000036 -0.000412 -0.000016 df H 24.281282 4.496257 8.380557 0.000461 -0.000028 0.000082 df H 20.422674 3.579334 20.757678 -0.000285 -0.000198 -0.000083 df H 21.480285 1.937204 17.982124 0.000147 0.000287 0.000094 df H 18.431243 3.422056 18.017286 0.000121 -0.000226 0.000199 df H 22.046960 14.873513 22.472816 -0.000398 -0.000132 0.000261 df H 20.540433 13.260107 25.054319 -0.000517 0.000190 -0.000292 df H 19.578324 16.399351 24.216211 0.000115 -0.000478 -0.000130 df binding energy -20.8244838Ha -566.66328eV -13067.822kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.7238422Ha Electrostatic = -2.3644178Ha Exchange-correlation = 7.3492532Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3913993Ha ===================== Total DFT-D energy = -18979.0068939Ha Total Energy Binding E Time Iter Ef -18979.006894Ha -20.8244838Ha 113.6m 15 Df binding energy extrapolated to T=0K -20.8244838 Ha -566.66328 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 122 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.901068 11.221581 9.385873 2 S 7.645641 11.948364 11.345104 3 Au 8.408381 9.843280 4.645127 4 S 7.037973 10.100806 2.648922 5 Au 9.541794 12.860125 7.026341 6 Au 11.545126 14.096030 8.640500 7 Au 7.238134 13.370508 5.407740 8 Au 7.762069 8.174112 6.984307 9 Au 5.675921 9.314934 8.572646 10 Au 8.483476 5.935766 5.368667 11 Au 12.340876 11.917446 7.055209 12 Au 14.486952 10.744233 8.243571 13 Au 11.653197 14.236414 5.821512 14 Au 14.297955 10.731180 5.432798 15 Au 7.209636 11.065505 7.010647 16 S 4.815136 8.270264 10.553349 17 S 15.382197 9.975005 3.432321 18 Au 12.707922 8.975627 7.029741 19 Au 11.589292 10.329826 9.380089 20 S 12.815979 10.986877 11.376824 21 Au 10.698285 11.523083 4.660742 22 S 11.598973 12.583615 2.663645 23 Au 12.761578 6.603373 8.600159 24 S 11.314682 16.497803 4.977858 25 S 11.072667 15.294511 10.666648 26 Au 10.476477 7.034676 7.010874 27 S 14.025105 6.418291 10.628895 28 Au 12.838261 6.477610 5.788065 29 S 14.970443 5.580299 5.004206 30 S 16.650368 9.967337 9.046400 31 Au 8.395010 5.722737 8.178056 32 S 6.648057 4.251111 9.003993 33 S 7.324782 5.381943 3.341513 34 S 7.340697 14.623763 3.361056 35 Au 9.477212 8.450050 9.355991 36 S 9.413378 7.039812 11.336925 37 Au 10.997934 8.713446 4.657619 38 S 11.465336 7.383665 2.665377 39 Au 7.083974 13.499240 8.212342 40 Au 5.529268 9.332898 5.763218 41 S 3.729525 7.918737 4.950229 42 S 6.690928 15.737268 9.070021 43 Au 5.735944 6.249157 9.817427 44 Au 5.522029 6.650261 4.130441 45 Au 8.875144 15.517784 9.888608 46 Au 9.326647 15.566959 4.161305 47 Au 15.338191 8.201327 9.862960 48 Au 15.187899 7.770405 4.197125 49 Au 11.026682 5.346303 3.770757 50 S 10.562135 3.226167 4.710508 51 Au 11.066520 3.482780 6.993226 52 Au 10.470504 5.248347 10.221711 53 S 11.608416 3.404264 9.278245 54 Au 13.567396 13.239291 3.790429 55 S 15.619428 13.888233 4.776452 56 Au 15.140721 14.173703 7.060518 57 Au 13.838844 12.800550 10.273941 58 S 14.912209 14.691883 9.339660 59 Au 5.457773 11.474031 3.736373 60 S 3.812948 12.906012 4.645578 61 Au 3.752340 12.358584 6.929504 62 Au 5.581613 11.931675 10.195526 63 S 3.429562 11.900651 9.213146 64 Au 10.014158 10.010944 7.013216 65 C 2.924467 8.619062 3.455374 66 C 6.830363 3.625050 3.550008 67 C 3.002482 8.135249 10.285937 68 C 7.198091 3.301170 10.478390 69 C 2.524741 13.365401 9.850347 70 C 2.186053 12.371957 3.983637 71 C 8.022542 11.258771 1.616834 72 C 7.571070 10.443671 12.396557 73 C 5.621349 15.720966 10.564001 74 C 11.875872 16.927419 10.418640 75 C 12.329329 16.819900 3.478357 76 C 6.058060 15.928782 3.513113 77 C 12.135832 11.169706 1.616795 78 C 15.997468 15.589140 4.194055 79 C 16.628675 14.710248 9.991060 80 C 11.530171 11.767200 12.434917 81 C 17.182393 10.904463 10.534985 82 C 15.062292 4.916135 10.408359 83 C 14.776131 4.524185 3.513962 84 C 17.144723 10.448795 3.643965 85 C 9.980159 7.643434 1.612019 86 C 11.854569 2.077972 4.092619 87 C 10.785648 1.877784 9.888306 88 C 10.725274 7.719518 12.428531 89 H 2.499012 7.790371 2.875929 90 H 3.636274 9.185251 2.845415 91 H 2.115474 9.275431 3.796314 92 H 6.414232 3.446637 4.547265 93 H 7.730156 3.012959 3.405849 94 H 6.083079 3.393047 2.780956 95 H 2.609426 7.416248 11.015906 96 H 2.774263 7.804222 9.267372 97 H 2.573707 9.130599 10.461979 98 H 7.688820 2.391430 10.111810 99 H 6.311786 3.024484 11.062245 100 H 7.895020 3.880277 11.093203 101 H 2.417519 13.248372 10.936073 102 H 1.534046 13.371105 9.379151 103 H 3.051358 14.297021 9.622517 104 H 1.973516 11.327660 4.230233 105 H 2.202661 12.511020 2.894784 106 H 1.422069 13.023594 4.427326 107 H 7.374030 11.667768 0.833590 108 H 8.824738 10.667540 1.160749 109 H 8.449635 12.069526 2.213434 110 H 8.567594 10.303523 12.831260 111 H 7.291464 9.561907 11.813571 112 H 6.837695 10.616769 13.193278 113 H 5.795743 14.829442 11.175438 114 H 4.579009 15.746298 10.224505 115 H 5.833841 16.627890 11.143057 116 H 11.661186 17.322266 9.420289 117 H 12.955894 16.771000 10.532949 118 H 11.505845 17.617249 11.187474 119 H 11.830475 17.596111 2.885808 120 H 12.462028 15.912247 2.880372 121 H 13.303941 17.189593 3.818561 122 H 5.088020 15.449753 3.330930 123 H 6.258125 16.690442 2.748998 124 H 6.063785 16.383062 4.509150 125 H 12.735311 11.565068 0.785771 126 H 11.228501 10.690651 1.227087 127 H 12.721908 10.439046 2.186289 128 H 16.112301 15.557653 3.102479 129 H 16.947336 15.887614 4.657907 130 H 15.207779 16.294317 4.473833 131 H 17.139387 15.572595 9.542574 132 H 17.164078 13.788361 9.745132 133 H 16.572658 14.835907 11.080438 134 H 10.967561 10.951535 12.903176 135 H 10.854698 12.402328 11.855296 136 H 12.029330 12.359497 13.209926 137 H 17.749126 11.775850 10.184075 138 H 17.840601 10.261805 11.133091 139 H 16.322867 11.232045 11.129704 140 H 15.589408 4.948252 9.450491 141 H 14.394050 4.047502 10.441878 142 H 15.780526 4.884609 11.236112 143 H 14.594437 3.499945 3.862515 144 H 15.715403 4.553521 2.946994 145 H 13.940741 4.859730 2.889620 146 H 17.205444 11.535819 3.504461 147 H 17.731364 9.930543 2.874636 148 H 17.507854 10.181576 4.641440 149 H 9.939431 6.839145 0.869163 150 H 10.119062 8.605658 1.105291 151 H 9.058659 7.656008 2.201015 152 H 11.816226 2.082713 2.996098 153 H 11.618945 1.074488 4.470673 154 H 12.849101 2.379317 4.434800 155 H 10.807214 1.894102 10.984490 156 H 11.366878 1.025124 9.515730 157 H 9.753394 1.810874 9.534337 158 H 11.666749 7.870724 11.892102 159 H 10.869529 7.016947 13.258175 160 H 10.360403 8.678163 12.814667 ---------------------------------------------------------------------- Energy is -20.824483820 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.557 4.544 Dihedral: 7 39 9 40 -6.779 -5.496 Dihedral: 40 9 31 10 6.219 5.258 Dihedral: 10 31 23 28 -6.723 -5.341 Dihedral: 28 23 12 14 5.880 4.829 Dihedral: 14 12 6 13 -6.608 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 122 -18979.0068939 -0.0002349 0.001026 0.016733 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.615437Ha -20.4330270Ha 1.44E-02 113.7m 1 Ef -18978.608760Ha -20.4263495Ha 1.13E-02 113.8m 2 Ef -18978.616420Ha -20.4340103Ha 2.47E-03 113.8m 3 Ef -18978.615734Ha -20.4333237Ha 1.21E-03 113.9m 4 Ef -18978.615625Ha -20.4332154Ha 8.24E-04 113.9m 5 Ef -18978.615588Ha -20.4331776Ha 5.62E-04 114.0m 6 Ef -18978.615585Ha -20.4331755Ha 9.11E-05 114.0m 7 Ef -18978.615606Ha -20.4331963Ha 3.79E-05 114.0m 8 Ef -18978.615611Ha -20.4332007Ha 1.91E-05 114.1m 9 Ef -18978.615612Ha -20.4332022Ha 1.07E-05 114.1m 10 Ef -18978.615613Ha -20.4332030Ha 6.34E-06 114.2m 11 Ef -18978.615614Ha -20.4332039Ha 2.57E-06 114.2m 12 Ef -18978.615614Ha -20.4332044Ha 1.17E-06 114.3m 13 Ef -18978.615615Ha -20.4332046Ha 7.02E-07 114.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16954Ha -4.613eV Energy of Lowest Unoccupied Molecular Orbital: -0.11343Ha -3.087eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.818743 21.203473 17.735961 -0.000095 0.000333 0.000624 df S 14.447782 22.571784 21.439177 0.000060 0.000169 0.000182 df Au 15.890088 18.601624 8.779951 0.000620 -0.000184 0.000168 df S 13.302214 19.091988 5.004395 -0.000605 -0.000149 0.000264 df Au 18.030396 24.303720 13.274393 0.000246 0.000098 -0.000145 df Au 21.815065 26.637131 16.324854 0.003507 0.006444 0.000942 df Au 13.680617 25.268036 10.223603 -0.005002 0.004155 -0.000396 df Au 14.668992 15.449148 13.203538 0.000068 -0.000290 0.000234 df Au 10.727609 17.601968 16.194843 -0.006689 0.000111 -0.000419 df Au 16.029092 11.216405 10.145517 -0.001078 -0.007160 -0.001353 df Au 23.322308 22.523670 13.332801 0.000163 0.000194 -0.000152 df Au 27.376608 20.301652 15.579528 -0.006973 -0.002135 0.000287 df Au 22.023148 26.906269 11.002425 -0.003288 -0.007024 0.000185 df Au 27.019218 20.281304 10.270496 0.006603 0.002713 -0.000223 df Au 13.621899 20.911027 13.247198 -0.000032 -0.000199 0.000251 df S 9.102026 15.632047 19.939683 0.000110 -0.000173 0.000391 df S 29.067266 18.851850 6.489504 -0.000403 -0.000304 -0.000285 df Au 24.016985 16.962034 13.282959 0.000235 0.000339 0.000078 df Au 21.900445 19.521685 17.727943 0.000012 0.000228 -0.000217 df S 24.216113 20.764577 21.504097 0.000632 0.000061 -0.000611 df Au 20.216730 21.773043 8.810128 0.000622 0.000178 -0.000351 df S 21.919669 23.775765 5.034138 -0.000788 0.000434 0.000042 df Au 24.118496 12.476506 16.247870 0.003977 -0.006426 0.000749 df S 21.380547 31.177294 9.403553 -0.000262 -0.000283 0.000065 df S 20.927698 28.898886 20.154490 -0.000317 0.000211 0.000341 df Au 19.798309 13.295438 13.246628 0.000053 0.000180 -0.000018 df S 26.497780 12.126181 20.083008 0.000119 -0.000185 -0.000225 df Au 24.264786 12.235604 10.938494 -0.004665 0.006309 -0.000317 df S 28.294329 10.544180 9.451749 -0.000356 -0.000030 -0.000332 df S 31.463351 18.835301 17.101669 -0.000219 0.000107 -0.000182 df Au 15.861692 10.815791 15.453199 0.001707 0.006500 0.000295 df S 12.561754 8.032881 17.018876 0.000095 0.000177 0.000005 df S 13.845109 10.168426 6.314325 0.000050 0.000474 -0.000065 df S 13.872002 27.630602 6.352448 -0.000115 0.000097 -0.000563 df Au 17.909703 15.967465 17.679735 0.000119 -0.000080 -0.000351 df S 17.792654 13.307770 21.424732 0.000165 0.000726 0.000241 df Au 20.784246 16.465951 8.801812 -0.000623 0.000852 0.000556 df S 21.663182 13.952122 5.035166 0.000735 -0.000361 0.000324 df Au 13.389258 25.510580 15.521492 0.004423 -0.005101 0.000241 df Au 10.447917 17.634801 10.888535 0.006741 0.000372 -0.000451 df S 7.049747 14.964616 9.349869 0.000178 0.000816 -0.000264 df S 12.645573 29.739287 17.143312 0.000487 -0.000572 -0.000222 df Au 10.841284 11.812701 18.551071 0.000196 0.000031 0.000324 df Au 10.438821 12.566518 7.801769 -0.000065 0.000160 -0.000057 df Au 16.773407 29.318958 18.686465 -0.000442 -0.000336 0.000166 df Au 17.626399 29.413093 7.865212 0.000568 0.000047 0.000200 df Au 28.980443 15.499586 18.641453 0.000038 0.000044 -0.000193 df Au 28.703150 14.684156 7.930683 -0.000140 -0.000640 -0.000101 df Au 20.835965 10.105659 7.125431 -0.000306 0.000882 0.000049 df S 19.962880 6.098605 8.903195 0.000300 -0.000110 -0.000072 df Au 20.911050 6.585256 13.215983 0.000070 -0.000121 -0.000186 df Au 19.786759 9.920305 19.316394 0.000083 0.000122 -0.000279 df S 21.931947 6.435678 17.534062 0.000212 0.000906 -0.000187 df Au 25.636962 25.019750 7.161782 -0.000486 -0.000673 -0.000064 df S 29.514655 26.248980 9.024344 0.000281 0.000562 -0.000212 df Au 28.603690 26.782980 13.342347 -0.000048 0.000395 0.000480 df Au 26.151497 24.185997 19.415818 -0.000910 -0.000727 0.000189 df S 28.181288 27.760280 17.647911 0.001224 0.000171 -0.000799 df Au 10.314575 21.680241 7.061012 0.000561 -0.000203 0.000407 df S 7.206596 24.382416 8.780959 -0.000022 -0.000704 -0.000284 df Au 7.099019 23.352671 13.096450 -0.000132 0.000343 -0.000303 df Au 10.547927 22.548500 19.268840 0.000278 -0.000176 -0.000008 df S 6.483622 22.491508 17.413014 0.000425 -0.000058 0.000454 df Au 18.925165 18.918916 13.250492 -0.000105 -0.000135 -0.000357 df C 5.529712 16.285407 6.524382 -0.000239 0.000071 0.000176 df C 12.908528 6.848900 6.710502 0.000075 0.000688 -0.000087 df C 5.677894 15.373760 19.431010 0.000340 0.000078 -0.000042 df C 13.600922 6.243667 19.807830 -0.000119 -0.000410 0.000201 df C 4.771947 25.262867 18.612350 0.000189 -0.000218 -0.000020 df C 4.129951 23.375481 7.531275 0.000346 -0.000097 -0.000114 df C 15.161552 21.286746 3.061425 0.000355 0.000474 -0.000117 df C 14.304465 19.727087 23.418961 0.000103 0.000083 0.000209 df C 10.627356 29.706938 19.969216 -0.000276 -0.000076 0.000200 df C 22.442297 31.985400 19.683757 -0.000332 -0.000440 0.000007 df C 23.293675 31.782231 6.567460 0.000231 0.000218 -0.000377 df C 11.449877 30.097349 6.641043 0.000661 -0.000347 -0.000024 df C 22.934593 21.102709 3.062291 -0.000181 0.000271 -0.000164 df C 30.228283 29.464257 7.929372 -0.000210 -0.000404 0.000077 df C 31.424089 27.794367 18.877548 -0.000500 -0.000141 -0.000100 df C 21.785021 22.246759 23.494315 -0.000484 0.000058 0.000011 df C 32.469899 20.605425 19.914921 0.000331 0.000289 0.000251 df C 28.458964 9.292404 19.665853 -0.000147 -0.000142 0.000003 df C 27.924486 8.552067 6.632760 0.000246 -0.000197 0.000198 df C 32.397343 19.746503 6.889559 -0.000511 -0.000141 -0.000207 df C 18.852319 14.438469 3.051195 -0.000540 0.000231 -0.000066 df C 22.406894 3.929682 7.735966 -0.000368 0.000178 0.000225 df C 20.375181 3.548356 18.683576 0.000216 -0.000461 0.000086 df C 20.274954 14.587348 23.481450 0.000092 0.000048 0.000296 df H 4.730556 14.719167 5.424644 -0.000193 -0.000077 0.000241 df H 6.874683 17.360694 5.375525 0.000108 -0.000399 0.000261 df H 3.997312 17.523164 7.167492 -0.000142 0.000262 0.000125 df H 12.124324 6.512106 8.596023 0.000107 0.000037 0.000178 df H 14.608128 5.691233 6.439713 0.000155 -0.000195 0.000107 df H 11.495217 6.409790 5.258041 -0.000292 0.000181 -0.000106 df H 4.936019 14.013285 20.809948 0.000360 -0.000302 0.000139 df H 5.246794 14.748807 17.505401 -0.000088 -0.000135 -0.000364 df H 4.864887 17.253650 19.763705 -0.000220 0.000364 0.000473 df H 14.521889 4.519553 19.118611 -0.000133 -0.000067 -0.000067 df H 11.928251 5.727099 20.918519 0.000222 -0.000424 0.000031 df H 14.923249 7.337447 20.964656 -0.000426 -0.000183 -0.000111 df H 4.573918 25.044576 20.664866 -0.000478 -0.000284 -0.000033 df H 2.898030 25.270615 17.724756 -0.000247 -0.000120 -0.000017 df H 5.769044 27.020133 18.173400 -0.000006 0.000386 0.000191 df H 3.727512 21.404265 8.004013 -0.000280 -0.000344 -0.000059 df H 4.163924 23.633791 5.473306 -0.000367 0.000413 -0.000330 df H 2.687615 24.611279 8.365187 -0.000153 0.000223 -0.000177 df H 13.933318 22.065619 1.585311 0.000387 -0.000162 0.000093 df H 16.678981 20.174770 2.193436 -0.000296 -0.000050 0.000220 df H 15.970560 22.817801 4.191446 0.000068 -0.000216 -0.000099 df H 16.187779 19.457374 24.242240 0.000094 0.000004 -0.000059 df H 13.774672 18.058200 22.319341 -0.000083 0.000332 0.000109 df H 12.917124 20.054519 24.924318 -0.000029 0.000069 -0.000202 df H 10.953448 28.017629 21.120406 0.000304 0.000126 0.000066 df H 8.656150 29.764578 19.331996 0.000005 0.000557 0.000140 df H 11.036888 31.415659 21.069316 -0.000291 -0.000136 -0.000488 df H 22.035091 32.732227 17.797122 -0.000286 -0.000362 -0.000244 df H 24.484178 31.692086 19.897849 0.000117 -0.000321 0.000246 df H 21.742218 33.287391 21.138462 -0.000071 0.000309 -0.000007 df H 22.346328 33.241673 5.440980 0.000143 -0.000125 0.000197 df H 23.551062 30.063455 5.443538 -0.000363 0.000330 -0.000003 df H 25.133541 32.491175 7.204881 -0.000173 -0.000045 0.000044 df H 9.616024 29.193324 6.298214 0.000090 -0.000066 -0.000185 df H 11.827802 31.536557 5.196624 0.000298 0.000280 -0.000055 df H 11.461023 30.956197 8.523240 -0.000326 0.000019 0.000193 df H 24.065028 21.842927 1.488158 0.000183 -0.000152 -0.000230 df H 21.222287 20.192775 2.330555 0.000192 -0.000538 -0.000103 df H 24.044847 19.726373 4.137045 0.000006 -0.000318 -0.000349 df H 30.440609 29.404418 5.867123 0.000422 0.000043 -0.000156 df H 32.024988 30.025377 8.802606 0.000477 -0.000320 0.000166 df H 28.738131 30.795482 8.463977 -0.000140 0.000540 0.000113 df H 32.387585 29.425778 18.034309 -0.000173 0.000131 -0.000055 df H 32.433848 26.053976 18.408703 0.000227 -0.000169 0.000415 df H 31.317953 28.027126 20.935622 0.000018 0.000214 0.000159 df H 20.718496 20.709196 24.384009 0.000444 0.000014 0.000005 df H 20.508496 23.447948 22.397209 -0.000021 0.000057 0.000628 df H 22.728234 23.371750 24.955866 -0.000476 -0.000341 -0.000323 df H 33.552500 22.244489 19.251434 0.000154 0.000272 -0.000123 df H 33.703064 19.386947 21.053194 0.000222 0.000168 -0.000034 df H 30.844845 21.232506 21.033223 0.000013 -0.000438 -0.000322 df H 29.456693 9.355732 17.855952 -0.000235 0.000887 0.000515 df H 27.196684 7.649286 19.726034 0.000040 0.000213 -0.000084 df H 29.817866 9.226661 21.229616 -0.000115 0.000195 -0.000252 df H 27.585479 6.614833 7.289224 -0.000099 -0.000468 0.000185 df H 29.694373 8.609268 5.552458 0.000426 -0.000342 -0.000044 df H 26.339948 9.186856 5.461056 0.000097 0.000215 0.000164 df H 32.512258 21.801452 6.628470 -0.000030 0.000434 0.000027 df H 33.506125 18.766580 5.435092 0.000109 -0.000505 -0.000222 df H 33.083854 19.242415 8.775336 -0.000071 0.000104 0.000195 df H 18.774009 12.914439 1.650540 -0.000024 0.000450 0.000518 df H 19.110745 16.254869 2.087911 0.000306 -0.000314 -0.000130 df H 17.109353 14.464106 4.164076 -0.000256 -0.000111 -0.000325 df H 22.334731 3.939352 5.664724 0.000021 0.000070 0.000040 df H 21.960864 2.034135 8.449513 -0.000015 -0.000154 -0.000110 df H 24.284654 4.499356 8.383295 0.000098 -0.000138 -0.000056 df H 20.412081 3.581613 20.755329 -0.000287 -0.000071 0.000017 df H 21.474542 1.936048 17.980722 0.000244 -0.000027 -0.000049 df H 18.425798 3.422689 18.010690 0.000124 -0.000229 0.000173 df H 22.054713 14.871497 22.466208 -0.000057 -0.000130 0.000160 df H 20.551432 13.260452 25.050532 -0.000345 0.000032 -0.000035 df H 19.588948 16.400920 24.212806 -0.000067 -0.000166 -0.000042 df binding energy -20.8246642Ha -566.66819eV -13067.935kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.7523924Ha Electrostatic = -2.3372654Ha Exchange-correlation = 7.3505309Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3914596Ha ===================== Total DFT-D energy = -18979.0070743Ha Total Energy Binding E Time Iter Ef -18979.007074Ha -20.8246642Ha 114.6m 15 Df binding energy extrapolated to T=0K -20.8246642 Ha -566.66819 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 123 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.900096 11.220395 9.385466 2 S 7.645437 11.944474 11.345124 3 Au 8.408672 9.843556 4.646150 4 S 7.039228 10.103045 2.648212 5 Au 9.541274 12.860975 7.024506 6 Au 11.544035 14.095763 8.638741 7 Au 7.239471 13.371269 5.410098 8 Au 7.762496 8.175337 6.987011 9 Au 5.676806 9.314560 8.569942 10 Au 8.482230 5.935466 5.368776 11 Au 12.341634 11.919013 7.055415 12 Au 14.487077 10.743171 8.244331 13 Au 11.654148 14.238184 5.822233 14 Au 14.297955 10.732404 5.434912 15 Au 7.208399 11.065639 7.010115 16 S 4.816585 8.272123 10.551626 17 S 15.381735 9.975970 3.434098 18 Au 12.709241 8.975922 7.029039 19 Au 11.589216 10.330431 9.381223 20 S 12.814615 10.988141 11.379478 21 Au 10.698233 11.521798 4.662119 22 S 11.599389 12.581593 2.663951 23 Au 12.762959 6.602283 8.598003 24 S 11.314098 16.498314 4.976146 25 S 11.074461 15.292632 10.665297 26 Au 10.476814 7.035643 7.009814 27 S 14.022021 6.416899 10.627470 28 Au 12.840372 6.474803 5.788402 29 S 14.972714 5.579740 5.001650 30 S 16.649688 9.967212 9.049814 31 Au 8.393646 5.723470 8.177481 32 S 6.647394 4.250817 9.006001 33 S 7.326516 5.380899 3.341397 34 S 7.340748 14.621485 3.361571 35 Au 9.477407 8.449619 9.355713 36 S 9.415467 7.042168 11.337480 37 Au 10.998549 8.713406 4.657718 38 S 11.463662 7.383145 2.664495 39 Au 7.085290 13.499617 8.213620 40 Au 5.528800 9.331935 5.761964 41 S 3.730566 7.918934 4.947738 42 S 6.691749 15.737353 9.071850 43 Au 5.736960 6.251012 9.816804 44 Au 5.523986 6.649915 4.128518 45 Au 8.876105 15.514924 9.888452 46 Au 9.327489 15.564739 4.162091 47 Au 15.335790 8.202027 9.864632 48 Au 15.189053 7.770521 4.196737 49 Au 11.025918 5.347684 3.770616 50 S 10.563901 3.227243 4.711368 51 Au 11.065651 3.484768 6.993597 52 Au 10.470702 5.249599 10.221795 53 S 11.605887 3.405614 9.278626 54 Au 13.566496 13.239882 3.789852 55 S 15.618483 13.890362 4.775477 56 Au 15.136421 14.172942 7.060466 57 Au 13.838776 12.798678 10.274409 58 S 14.912895 14.690108 9.338872 59 Au 5.458238 11.472689 3.736526 60 S 3.813567 12.902619 4.646684 61 Au 3.756639 12.357701 6.930343 62 Au 5.581723 11.932152 10.196631 63 S 3.430985 11.901993 9.214570 64 Au 10.014766 10.011459 7.011859 65 C 2.926197 8.617866 3.452554 66 C 6.830899 3.624282 3.551045 67 C 3.004612 8.135444 10.282448 68 C 7.197298 3.304006 10.481852 69 C 2.525205 13.368534 9.849231 70 C 2.185476 12.369772 3.985379 71 C 8.023148 11.264461 1.620036 72 C 7.569597 10.439125 12.392780 73 C 5.623755 15.720235 10.567254 74 C 11.875952 16.925945 10.416196 75 C 12.326482 16.818432 3.475350 76 C 6.059014 15.926831 3.514288 77 C 12.136464 11.167073 1.620495 78 C 15.996119 15.591813 4.196043 79 C 16.628912 14.708146 9.989568 80 C 11.528137 11.772478 12.432656 81 C 17.182330 10.903921 10.538523 82 C 15.059835 4.917328 10.406721 83 C 14.777002 4.525559 3.509906 84 C 17.143936 10.449399 3.645798 85 C 9.976217 7.640509 1.614623 86 C 11.857218 2.079498 4.093697 87 C 10.782082 1.877709 9.886922 88 C 10.729043 7.719292 12.425848 89 H 2.503302 7.789048 2.870598 90 H 3.637926 9.186884 2.844605 91 H 2.115286 9.272859 3.792873 92 H 6.415916 3.446058 4.548819 93 H 7.730288 3.011671 3.407750 94 H 6.083007 3.391915 2.782436 95 H 2.612029 7.415511 11.012150 96 H 2.776484 7.804733 9.263459 97 H 2.574387 9.130239 10.458502 98 H 7.684653 2.391644 10.117133 99 H 6.312159 3.030650 11.069604 100 H 7.897043 3.882809 11.094018 101 H 2.420413 13.253019 10.935376 102 H 1.533571 13.372633 9.379537 103 H 3.052847 14.298438 9.616949 104 H 1.972514 11.326649 4.235541 105 H 2.203454 12.506463 2.896349 106 H 1.422224 13.023728 4.426666 107 H 7.373195 11.676623 0.838910 108 H 8.826136 10.676029 1.160716 109 H 8.451256 12.074660 2.218018 110 H 8.566204 10.296399 12.828441 111 H 7.289243 9.555988 11.810886 112 H 6.835448 10.612395 13.189381 113 H 5.796315 14.826291 11.176438 114 H 4.580637 15.750736 10.230052 115 H 5.840470 16.624451 11.149402 116 H 11.660468 17.321148 9.417831 117 H 12.956469 16.770730 10.529488 118 H 11.505486 17.614929 11.185992 119 H 11.825167 17.590736 2.879243 120 H 12.462685 15.908895 2.880596 121 H 13.300097 17.193589 3.812659 122 H 5.088581 15.448442 3.332871 123 H 6.259003 16.688427 2.749935 124 H 6.064912 16.381314 4.510304 125 H 12.734664 11.558779 0.787499 126 H 11.230350 10.685556 1.233277 127 H 12.723985 10.438747 2.189230 128 H 16.108477 15.560148 3.104748 129 H 16.946894 15.888745 4.658139 130 H 15.207564 16.296267 4.478944 131 H 17.138772 15.571451 9.543346 132 H 17.163253 13.787170 9.741466 133 H 16.572747 14.831317 11.078654 134 H 10.963756 10.958835 12.903462 135 H 10.852629 12.408120 11.852093 136 H 12.027264 12.367798 13.206076 137 H 17.755218 11.771277 10.187420 138 H 17.834894 10.259131 11.140870 139 H 16.322389 11.235758 11.130302 140 H 15.587810 4.950840 9.448963 141 H 14.391865 4.047828 10.438568 142 H 15.778935 4.882539 11.234229 143 H 14.597607 3.500419 3.857291 144 H 15.713585 4.555828 2.938234 145 H 13.938500 4.861475 2.889866 146 H 17.204746 11.536832 3.507635 147 H 17.730678 9.930846 2.876127 148 H 17.507221 10.182648 4.643708 149 H 9.934778 6.834027 0.873428 150 H 10.112971 8.601706 1.104875 151 H 9.053879 7.654075 2.203534 152 H 11.819031 2.084615 2.997643 153 H 11.621189 1.076418 4.471290 154 H 12.850885 2.380956 4.436249 155 H 10.801608 1.895308 10.983247 156 H 11.363838 1.024512 9.514988 157 H 9.750513 1.811209 9.530847 158 H 11.670851 7.869657 11.888605 159 H 10.875350 7.017129 13.256171 160 H 10.366025 8.678993 12.812865 ---------------------------------------------------------------------- Energy is -20.824664205 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.588 4.544 Dihedral: 7 39 9 40 -6.802 -5.496 Dihedral: 40 9 31 10 6.239 5.258 Dihedral: 10 31 23 28 -6.743 -5.341 Dihedral: 28 23 12 14 5.931 4.829 Dihedral: 14 12 6 13 -6.641 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 123 -18979.0070743 -0.0001804 0.001224 0.011531 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.615556Ha -20.4331462Ha 1.44E-02 114.7m 1 Ef -18978.608805Ha -20.4263952Ha 1.13E-02 114.7m 2 Ef -18978.616456Ha -20.4340458Ha 2.46E-03 114.8m 3 Ef -18978.615771Ha -20.4333607Ha 1.21E-03 114.8m 4 Ef -18978.615664Ha -20.4332537Ha 8.23E-04 114.8m 5 Ef -18978.615627Ha -20.4332170Ha 5.67E-04 114.9m 6 Ef -18978.615625Ha -20.4332148Ha 9.11E-05 114.9m 7 Ef -18978.615646Ha -20.4332359Ha 3.76E-05 115.0m 8 Ef -18978.615650Ha -20.4332400Ha 1.88E-05 115.0m 9 Ef -18978.615651Ha -20.4332414Ha 1.06E-05 115.1m 10 Ef -18978.615652Ha -20.4332424Ha 6.13E-06 115.1m 11 Ef -18978.615653Ha -20.4332434Ha 2.53E-06 115.2m 12 Ef -18978.615654Ha -20.4332439Ha 1.11E-06 115.2m 13 Ef -18978.615654Ha -20.4332441Ha 6.68E-07 115.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16951Ha -4.613eV Energy of Lowest Unoccupied Molecular Orbital: -0.11346Ha -3.087eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.818209 21.201056 17.734707 -0.000148 0.000235 0.000718 df S 14.448044 22.567574 21.438019 -0.000041 -0.000015 0.000330 df Au 15.889002 18.601050 8.781710 0.000622 -0.000102 0.000275 df S 13.303823 19.093509 5.003576 -0.000613 0.000020 0.000106 df Au 18.029152 24.305642 13.271813 0.000081 0.000208 -0.000234 df Au 21.813759 26.637202 16.321483 0.003445 0.006445 0.000850 df Au 13.682438 25.270641 10.227209 -0.004873 0.004218 -0.000300 df Au 14.669395 15.451113 13.207064 0.000018 -0.000244 0.000444 df Au 10.727844 17.600372 16.191957 -0.006654 -0.000046 -0.000421 df Au 16.026603 11.215944 10.146606 -0.001151 -0.007224 -0.001419 df Au 23.322838 22.525699 13.333001 0.000170 0.000291 -0.000108 df Au 27.376086 20.300285 15.580200 -0.006968 -0.002193 0.000195 df Au 22.023883 26.909110 11.002777 -0.003291 -0.006888 0.000234 df Au 27.020162 20.281563 10.272936 0.006614 0.002651 -0.000201 df Au 13.620562 20.911486 13.246574 -0.000065 -0.000311 0.000184 df S 9.103927 15.635016 19.936695 0.000204 -0.000105 0.000295 df S 29.067341 18.853997 6.492263 -0.000351 -0.000264 -0.000208 df Au 24.018483 16.961933 13.281901 0.000343 0.000404 0.000059 df Au 21.900771 19.521772 17.729481 -0.000006 0.000237 -0.000129 df S 24.214674 20.764684 21.508222 0.000507 0.000094 -0.000250 df Au 20.214410 21.769729 8.812634 0.000435 -0.000012 -0.000158 df S 21.919902 23.773189 5.035733 -0.000595 0.000185 -0.000167 df Au 24.120917 12.475162 16.244636 0.004114 -0.006447 0.000801 df S 21.379740 31.178308 9.401549 -0.000188 -0.000295 -0.000081 df S 20.930968 28.895958 20.151707 -0.000288 0.000110 0.000298 df Au 19.798607 13.296753 13.245571 0.000003 0.000281 0.000000 df S 26.493117 12.124296 20.081229 -0.000012 -0.000501 -0.000418 df Au 24.267878 12.231924 10.939453 -0.004539 0.006184 -0.000260 df S 28.298206 10.544006 9.449223 -0.000389 0.000006 -0.000170 df S 31.462231 18.834855 17.106309 -0.000219 0.000189 -0.000095 df Au 15.859187 10.818491 15.452702 0.001660 0.006612 0.000192 df S 12.560294 8.032421 17.020908 0.000093 0.000022 0.000111 df S 13.847513 10.166370 6.314514 0.000103 0.000562 -0.000011 df S 13.871951 27.627154 6.354179 -0.000036 0.000006 -0.000502 df Au 17.909260 15.967380 17.679621 0.000020 -0.000128 -0.000261 df S 17.793816 13.310000 21.424182 0.000277 0.000918 0.000263 df Au 20.786393 16.464087 8.801989 -0.000547 0.000816 0.000584 df S 21.661571 13.951869 5.034067 0.000576 -0.000371 0.000138 df Au 13.392555 25.511933 15.523333 0.004522 -0.005022 0.000181 df Au 10.448430 17.633726 10.887199 0.006714 0.000367 -0.000407 df S 7.051133 14.963964 9.347198 0.000126 0.000945 -0.000192 df S 12.646416 29.740592 17.145582 0.000434 -0.000521 -0.000189 df Au 10.842304 11.815612 18.548968 0.000133 0.000139 0.000316 df Au 10.441829 12.565787 7.799820 0.000052 0.000093 -0.000122 df Au 16.775585 29.315559 18.685674 -0.000410 -0.000383 0.000145 df Au 17.626675 29.409847 7.866387 0.000627 0.000016 0.000239 df Au 28.976523 15.500549 18.643836 0.000087 0.000139 -0.000240 df Au 28.704842 14.685788 7.931001 -0.000100 -0.000544 -0.000122 df Au 20.835745 10.106511 7.125121 -0.000381 0.000904 -0.000028 df S 19.964421 6.100723 8.904809 0.000258 0.000036 0.000119 df Au 20.909387 6.589085 13.217025 0.000004 -0.000089 -0.000199 df Au 19.786513 9.921957 19.316713 0.000232 0.000138 -0.000263 df S 21.928629 6.436982 17.534892 0.000072 0.001022 -0.000123 df Au 25.635618 25.021954 7.161626 -0.000509 -0.000635 -0.000041 df S 29.512988 26.250445 9.023350 0.000232 0.000522 -0.000399 df Au 28.596864 26.780459 13.341762 -0.000202 0.000366 0.000535 df Au 26.153030 24.183624 19.416326 -0.000822 -0.000614 0.000100 df S 28.179952 27.757712 17.647813 0.001185 0.000038 -0.000792 df Au 10.314065 21.677813 7.060570 0.000533 -0.000223 0.000404 df S 7.208258 24.378854 8.783026 0.000132 -0.000842 -0.000147 df Au 7.106236 23.350373 13.098068 0.000034 0.000346 -0.000354 df Au 10.548114 22.550227 19.269966 0.000248 -0.000149 -0.000002 df S 6.485357 22.492775 17.414494 0.000653 -0.000129 0.000450 df Au 18.925957 18.919873 13.248966 -0.000137 -0.000095 -0.000590 df C 5.532304 16.283383 6.520660 -0.000118 -0.000153 0.000344 df C 12.909270 6.847015 6.712130 0.000096 0.000489 -0.000085 df C 5.680508 15.374032 19.426378 0.000390 0.000145 -0.000069 df C 13.600007 6.248342 19.811513 -0.000131 -0.000216 -0.000174 df C 4.772037 25.266500 18.611034 -0.000077 0.000135 0.000086 df C 4.129316 23.373426 7.533819 -0.000101 -0.000175 -0.000271 df C 15.160705 21.292588 3.066382 -0.000033 -0.000180 0.000237 df C 14.302225 19.722392 23.412750 0.000063 0.000739 -0.000332 df C 10.630802 29.706102 19.972558 -0.000149 -0.000142 -0.000212 df C 22.443059 31.983927 19.680434 -0.000262 -0.000433 -0.000015 df C 23.289555 31.780047 6.564595 -0.000047 0.000033 0.000127 df C 11.450196 30.094888 6.642971 0.000478 -0.000310 -0.000016 df C 22.935515 21.100571 3.068028 -0.000141 0.000141 0.000079 df C 30.227181 29.467438 7.931794 -0.000037 0.000118 0.000020 df C 31.424272 27.792391 18.875681 0.000016 -0.000108 0.000066 df C 21.784152 22.253086 23.490636 0.000123 -0.000433 -0.000408 df C 32.469310 20.604109 19.919034 0.000334 0.000318 -0.000018 df C 28.455841 9.294243 19.663682 -0.000452 0.000597 0.000183 df C 27.925620 8.554585 6.627603 0.000315 -0.000199 0.000086 df C 32.397035 19.747549 6.892344 -0.000559 -0.000140 -0.000246 df C 18.848995 14.433880 3.055487 0.000152 0.000264 0.000411 df C 22.410030 3.931683 7.737022 0.000075 -0.000071 0.000051 df C 20.370884 3.549078 18.681764 0.000115 -0.000338 0.000078 df C 20.278724 14.586143 23.476391 -0.000417 -0.000341 -0.000231 df H 4.736328 14.717261 5.417240 -0.000305 -0.000204 0.000077 df H 6.876470 17.363453 5.374335 0.000187 -0.000262 0.000175 df H 3.997241 17.519132 7.163135 -0.000225 0.000403 0.000173 df H 12.126172 6.510822 8.597864 0.000223 0.000012 0.000099 df H 14.608484 5.689775 6.442873 -0.000042 -0.000040 0.000208 df H 11.496180 6.408057 5.259598 -0.000268 0.000213 -0.000105 df H 4.939379 14.013267 20.805481 0.000386 -0.000314 0.000159 df H 5.249554 14.749266 17.500768 -0.000138 -0.000064 -0.000336 df H 4.865976 17.252988 19.757762 -0.000162 0.000214 0.000386 df H 14.517100 4.520703 19.125022 -0.000118 -0.000138 -0.000086 df H 11.928608 5.735532 20.927338 0.000080 -0.000506 0.000213 df H 14.926037 7.341591 20.965558 -0.000341 -0.000129 0.000021 df H 4.578661 25.050220 20.664193 -0.000434 -0.000395 -0.000008 df H 2.897030 25.272201 17.725649 -0.000299 -0.000117 -0.000027 df H 5.771244 27.020433 18.165359 0.000060 0.000213 0.000118 df H 3.727627 21.403955 8.011545 -0.000139 -0.000122 -0.000025 df H 4.166299 23.627802 5.475818 -0.000321 0.000440 -0.000216 df H 2.687981 24.611756 8.364421 -0.000071 0.000124 -0.000260 df H 13.929952 22.075432 1.592686 0.000085 0.000033 -0.000132 df H 16.680978 20.185985 2.193928 0.000048 -0.000151 0.000091 df H 15.970270 22.824563 4.197857 0.000331 0.000248 0.000093 df H 16.185522 19.448881 24.238264 0.000484 -0.000130 0.000099 df H 13.771482 18.050915 22.315075 -0.000166 -0.000130 0.000039 df H 12.913723 20.050386 24.918166 -0.000263 0.000156 -0.000043 df H 10.954033 28.013733 21.121360 0.000301 -0.000008 0.000240 df H 8.658242 29.769005 19.338382 -0.000168 0.000552 0.000144 df H 11.045254 31.411547 21.077303 -0.000214 0.000038 -0.000314 df H 22.034628 32.731811 17.794253 -0.000227 -0.000331 -0.000321 df H 24.485335 31.692515 19.892451 0.000088 -0.000300 0.000191 df H 21.741943 33.283208 21.137183 -0.000139 0.000256 0.000076 df H 22.339736 33.235347 5.433192 0.000086 0.000110 0.000036 df H 23.551994 30.058947 5.444035 -0.000286 0.000159 -0.000122 df H 25.128755 32.495819 7.197701 -0.000062 0.000021 -0.000016 df H 9.616021 29.191739 6.302052 0.000195 0.000018 -0.000138 df H 11.828381 31.532818 5.197658 0.000314 0.000211 -0.000021 df H 11.463170 30.954099 8.524725 -0.000316 -0.000040 0.000133 df H 24.064917 21.835765 1.492047 0.000013 -0.000436 0.000001 df H 21.224956 20.188772 2.338109 0.000571 -0.000310 0.000014 df H 24.046651 19.727728 4.142371 -0.000317 0.000179 -0.000760 df H 30.434974 29.406221 5.870207 0.000366 -0.000117 0.000185 df H 32.024495 30.027331 8.802154 0.000185 -0.000358 0.000021 df H 28.738135 30.796303 8.470673 0.000131 0.000239 0.000068 df H 32.386496 29.424927 18.035654 -0.000295 -0.000095 0.000108 df H 32.431343 26.053091 18.402823 -0.000088 0.000164 0.000474 df H 31.317446 28.021060 20.933108 -0.000011 0.000186 -0.000190 df H 20.713037 20.718763 24.383476 0.000174 -0.000310 0.000142 df H 20.507915 23.455988 22.391544 -0.000432 0.000477 0.000422 df H 22.728146 23.382028 24.950501 -0.000233 -0.000027 -0.000110 df H 33.559759 22.237975 19.255341 0.000199 0.000220 -0.000171 df H 33.695670 19.383138 21.062685 0.000214 0.000162 0.000104 df H 30.844578 21.237159 21.034969 -0.000028 -0.000509 -0.000197 df H 29.454473 9.357115 17.852969 -0.000036 0.000853 0.000196 df H 27.193697 7.649581 19.722652 -0.000177 -0.000051 -0.000054 df H 29.816440 9.223879 21.227134 0.000136 0.000024 -0.000084 df H 27.589931 6.616497 7.282662 -0.000064 -0.000390 0.000141 df H 29.691549 8.612615 5.540927 0.000382 -0.000477 -0.000148 df H 26.336920 9.189284 5.461775 0.000125 0.000202 0.000253 df H 32.511731 21.802569 6.633499 -0.000071 0.000356 0.000124 df H 33.504703 18.767913 5.436667 0.000077 -0.000569 -0.000290 df H 33.083740 19.243452 8.778078 -0.000087 0.000184 0.000226 df H 18.770227 12.906882 1.655974 -0.000007 0.000063 0.000247 df H 19.102555 16.250028 2.088753 0.000248 -0.000116 -0.000199 df H 17.104307 14.460257 4.168296 -0.000725 -0.000036 -0.000183 df H 22.337011 3.941212 5.666540 0.000011 0.000049 0.000277 df H 21.963538 2.037234 8.450972 -0.000003 0.000086 -0.000193 df H 24.286214 4.502455 8.384524 -0.000230 -0.000218 -0.000156 df H 20.406726 3.583274 20.753833 -0.000242 0.000022 0.000135 df H 21.469890 1.935394 17.978942 0.000342 -0.000307 -0.000167 df H 18.422166 3.424547 18.006707 0.000145 -0.000220 0.000108 df H 22.059310 14.869245 22.460050 0.000301 -0.000123 0.000061 df H 20.558906 13.259502 25.046472 -0.000173 -0.000148 0.000243 df H 19.595782 16.401452 24.210012 -0.000222 0.000196 0.000097 df binding energy -20.8247528Ha -566.67060eV -13067.991kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.7703565Ha Electrostatic = -2.3204215Ha Exchange-correlation = 7.3516116Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3915087Ha ===================== Total DFT-D energy = -18979.0071629Ha Total Energy Binding E Time Iter Ef -18979.007163Ha -20.8247528Ha 115.5m 15 Df binding energy extrapolated to T=0K -20.8247528 Ha -566.67060 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 124 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.899813 11.219116 9.384803 2 S 7.645575 11.942246 11.344511 3 Au 8.408098 9.843252 4.647081 4 S 7.040080 10.103850 2.647778 5 Au 9.540616 12.861992 7.023141 6 Au 11.543344 14.095800 8.636957 7 Au 7.240434 13.372648 5.412006 8 Au 7.762710 8.176377 6.988877 9 Au 5.676930 9.313716 8.568414 10 Au 8.480913 5.935222 5.369352 11 Au 12.341914 11.920086 7.055520 12 Au 14.486801 10.742448 8.244687 13 Au 11.654537 14.239688 5.822419 14 Au 14.298454 10.732541 5.436204 15 Au 7.207691 11.065882 7.009785 16 S 4.817591 8.273694 10.550045 17 S 15.381774 9.977105 3.435558 18 Au 12.710034 8.975868 7.028479 19 Au 11.589389 10.330477 9.382037 20 S 12.813854 10.988197 11.381661 21 Au 10.697005 11.520044 4.663445 22 S 11.599512 12.580230 2.664795 23 Au 12.764240 6.601571 8.596291 24 S 11.313671 16.498850 4.975085 25 S 11.076191 15.291082 10.663824 26 Au 10.476972 7.036339 7.009254 27 S 14.019554 6.415901 10.626529 28 Au 12.842008 6.472856 5.788909 29 S 14.974766 5.579648 5.000313 30 S 16.649096 9.966976 9.052269 31 Au 8.392320 5.724899 8.177218 32 S 6.646622 4.250574 9.007077 33 S 7.327788 5.379811 3.341497 34 S 7.340721 14.619660 3.362487 35 Au 9.477172 8.449574 9.355652 36 S 9.416082 7.043349 11.337189 37 Au 10.999686 8.712420 4.657812 38 S 11.462810 7.383011 2.663914 39 Au 7.087035 13.500334 8.214594 40 Au 5.529071 9.331366 5.761257 41 S 3.731299 7.918589 4.946324 42 S 6.692195 15.738044 9.073051 43 Au 5.737500 6.252553 9.815691 44 Au 5.525578 6.649528 4.127487 45 Au 8.877258 15.513126 9.888033 46 Au 9.327635 15.563021 4.162713 47 Au 15.333715 8.202537 9.865893 48 Au 15.189948 7.771384 4.196905 49 Au 11.025802 5.348135 3.770451 50 S 10.564717 3.228363 4.712222 51 Au 11.064771 3.486794 6.994149 52 Au 10.470572 5.250473 10.221964 53 S 11.604131 3.406304 9.279065 54 Au 13.565785 13.241048 3.789769 55 S 15.617601 13.891137 4.774951 56 Au 15.132808 14.171609 7.060157 57 Au 13.839587 12.797423 10.274677 58 S 14.912188 14.688749 9.338820 59 Au 5.457968 11.471405 3.736293 60 S 3.814446 12.900734 4.647777 61 Au 3.760458 12.356485 6.931199 62 Au 5.581821 11.933066 10.197227 63 S 3.431903 11.902664 9.215353 64 Au 10.015185 10.011965 7.011051 65 C 2.927569 8.616795 3.450585 66 C 6.831291 3.623284 3.551906 67 C 3.005995 8.135588 10.279997 68 C 7.196814 3.306480 10.483801 69 C 2.525253 13.370456 9.848535 70 C 2.185140 12.368684 3.986725 71 C 8.022699 11.267553 1.622659 72 C 7.568412 10.436640 12.389494 73 C 5.625578 15.719792 10.569023 74 C 11.876355 16.925165 10.414437 75 C 12.324302 16.817277 3.473834 76 C 6.059183 15.925529 3.515309 77 C 12.136952 11.165942 1.623531 78 C 15.995535 15.593497 4.197325 79 C 16.629009 14.707100 9.988580 80 C 11.527677 11.775826 12.430709 81 C 17.182019 10.903225 10.540699 82 C 15.058183 4.918302 10.405572 83 C 14.777602 4.526892 3.507176 84 C 17.143773 10.449953 3.647272 85 C 9.974459 7.638080 1.616894 86 C 11.858877 2.080557 4.094256 87 C 10.779807 1.878091 9.885964 88 C 10.731039 7.718655 12.423171 89 H 2.506357 7.788039 2.866680 90 H 3.638871 9.188343 2.843976 91 H 2.115249 9.270726 3.790568 92 H 6.416894 3.445379 4.549794 93 H 7.730477 3.010899 3.409421 94 H 6.083517 3.390997 2.783259 95 H 2.613807 7.415502 11.009787 96 H 2.777944 7.804975 9.261008 97 H 2.574964 9.129888 10.455358 98 H 7.682119 2.392253 10.120526 99 H 6.312348 3.035113 11.074270 100 H 7.898519 3.885003 11.094495 101 H 2.422923 13.256005 10.935020 102 H 1.533042 13.373473 9.380010 103 H 3.054011 14.298598 9.612694 104 H 1.972575 11.326485 4.239527 105 H 2.204710 12.503294 2.897678 106 H 1.422418 13.023980 4.426261 107 H 7.371413 11.681816 0.842813 108 H 8.827193 10.681963 1.160977 109 H 8.451103 12.078239 2.221410 110 H 8.565010 10.291905 12.826337 111 H 7.287554 9.552133 11.808629 112 H 6.833648 10.610208 13.186126 113 H 5.796625 14.824229 11.176942 114 H 4.581744 15.753079 10.233431 115 H 5.844897 16.622275 11.153629 116 H 11.660223 17.320928 9.416313 117 H 12.957081 16.770957 10.526632 118 H 11.505341 17.612715 11.185315 119 H 11.821679 17.587388 2.875121 120 H 12.463179 15.906509 2.880859 121 H 13.297564 17.196047 3.808859 122 H 5.088579 15.447603 3.334902 123 H 6.259310 16.686449 2.750482 124 H 6.066048 16.380204 4.511090 125 H 12.734605 11.554989 0.789557 126 H 11.231763 10.683438 1.237274 127 H 12.724940 10.439464 2.192048 128 H 16.105495 15.561102 3.106380 129 H 16.946633 15.889779 4.657899 130 H 15.207566 16.296702 4.482487 131 H 17.138196 15.571001 9.544057 132 H 17.161928 13.786702 9.738355 133 H 16.572479 14.828106 11.077323 134 H 10.960867 10.963897 12.903180 135 H 10.852321 12.412374 11.849095 136 H 12.027217 12.373236 13.203236 137 H 17.759060 11.767829 10.189487 138 H 17.830980 10.257115 11.145893 139 H 16.322248 11.238221 11.131226 140 H 15.586636 4.951572 9.447385 141 H 14.390285 4.047984 10.436778 142 H 15.778180 4.881067 11.232916 143 H 14.599963 3.501299 3.853819 144 H 15.712091 4.557600 2.932132 145 H 13.936898 4.862759 2.890247 146 H 17.204467 11.537422 3.510296 147 H 17.729925 9.931552 2.876960 148 H 17.507161 10.183196 4.645159 149 H 9.932776 6.830028 0.876304 150 H 10.108637 8.599144 1.105320 151 H 9.051210 7.652039 2.205767 152 H 11.820237 2.085600 2.998604 153 H 11.622604 1.078058 4.472062 154 H 12.851711 2.382596 4.436899 155 H 10.798774 1.896187 10.982456 156 H 11.361376 1.024167 9.514046 157 H 9.748590 1.812192 9.528739 158 H 11.673284 7.868465 11.885347 159 H 10.879305 7.016626 13.254022 160 H 10.369641 8.679274 12.811387 ---------------------------------------------------------------------- Energy is -20.824752842 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.602 4.544 Dihedral: 7 39 9 40 -6.783 -5.496 Dihedral: 40 9 31 10 6.215 5.258 Dihedral: 10 31 23 28 -6.740 -5.341 Dihedral: 28 23 12 14 5.943 4.829 Dihedral: 14 12 6 13 -6.658 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 124 -18979.0071629 -0.0000886 0.001185 0.009697 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.615609Ha -20.4331993Ha 1.44E-02 115.6m 1 Ef -18978.608827Ha -20.4264170Ha 1.13E-02 115.6m 2 Ef -18978.616473Ha -20.4340629Ha 2.46E-03 115.7m 3 Ef -18978.615785Ha -20.4333754Ha 1.20E-03 115.7m 4 Ef -18978.615679Ha -20.4332692Ha 8.18E-04 115.8m 5 Ef -18978.615643Ha -20.4332333Ha 5.66E-04 115.8m 6 Ef -18978.615642Ha -20.4332315Ha 9.11E-05 115.9m 7 Ef -18978.615663Ha -20.4332526Ha 3.76E-05 115.9m 8 Ef -18978.615667Ha -20.4332566Ha 1.88E-05 116.0m 9 Ef -18978.615668Ha -20.4332580Ha 1.06E-05 116.0m 10 Ef -18978.615669Ha -20.4332590Ha 6.09E-06 116.1m 11 Ef -18978.615670Ha -20.4332600Ha 2.52E-06 116.1m 12 Ef -18978.615671Ha -20.4332606Ha 1.11E-06 116.2m 13 Ef -18978.615671Ha -20.4332607Ha 6.69E-07 116.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16948Ha -4.612eV Energy of Lowest Unoccupied Molecular Orbital: -0.11346Ha -3.087eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.818229 21.198700 17.732714 -0.000150 0.000120 0.000729 df S 14.448631 22.564800 21.436051 -0.000104 -0.000088 0.000420 df Au 15.886841 18.600039 8.782985 0.000501 -0.000006 0.000321 df S 13.305188 19.093436 5.002617 -0.000450 0.000142 -0.000071 df Au 18.027665 24.307140 13.269664 -0.000129 0.000275 -0.000279 df Au 21.812883 26.637953 16.317296 0.003381 0.006459 0.000775 df Au 13.683722 25.274473 10.230565 -0.004746 0.004344 -0.000308 df Au 14.669689 15.453827 13.210084 -0.000049 -0.000189 0.000599 df Au 10.727116 17.597891 16.190577 -0.006707 -0.000289 -0.000232 df Au 16.023443 11.215363 10.149062 -0.001200 -0.007248 -0.001375 df Au 23.322922 22.527160 13.333087 0.000173 0.000354 -0.000006 df Au 27.374988 20.299277 15.581020 -0.006992 -0.002204 0.000133 df Au 22.023727 26.911998 11.001994 -0.003283 -0.006700 0.000218 df Au 27.022434 20.280537 10.274887 0.006701 0.002547 -0.000310 df Au 13.619300 20.912553 13.245712 -0.000048 -0.000407 0.000070 df S 9.105187 15.637812 19.933922 0.000321 0.000060 0.000104 df S 29.068288 18.856866 6.494754 -0.000313 -0.000188 -0.000064 df Au 24.019176 16.961418 13.280770 0.000409 0.000380 0.000025 df Au 21.901061 19.521070 17.731599 -0.000055 0.000224 -0.000051 df S 24.213922 20.763425 21.512667 0.000241 0.000030 0.000201 df Au 20.210553 21.766438 8.815038 0.000210 -0.000154 0.000030 df S 21.920670 23.771255 5.038273 -0.000328 -0.000089 -0.000372 df Au 24.123845 12.473781 16.241339 0.004247 -0.006456 0.000795 df S 21.378829 31.180077 9.400286 -0.000023 -0.000231 -0.000175 df S 20.934876 28.893155 20.148386 -0.000258 -0.000071 0.000276 df Au 19.798793 13.297732 13.244799 -0.000054 0.000351 0.000008 df S 26.488748 12.122641 20.080178 -0.000226 -0.000637 -0.000515 df Au 24.271237 12.228976 10.940573 -0.004424 0.006110 -0.000180 df S 28.302657 10.544242 9.447809 -0.000362 -0.000038 0.000051 df S 31.461509 18.833963 17.110144 -0.000103 0.000284 0.000003 df Au 15.856323 10.822204 15.452858 0.001633 0.006736 0.000081 df S 12.558295 8.031872 17.021852 0.000041 -0.000142 0.000203 df S 13.849751 10.163495 6.314908 0.000151 0.000550 -0.000006 df S 13.871533 27.624019 6.356564 0.000159 -0.000143 -0.000320 df Au 17.908178 15.967516 17.680342 -0.000068 -0.000146 -0.000139 df S 17.793209 13.310327 21.422966 0.000255 0.000924 0.000118 df Au 20.789500 16.460809 8.801332 -0.000356 0.000628 0.000498 df S 21.660817 13.951958 5.032843 0.000300 -0.000185 -0.000048 df Au 13.396887 25.514068 15.525521 0.004652 -0.004973 0.000126 df Au 10.449615 17.632769 10.886158 0.006796 0.000408 -0.000351 df S 7.051935 14.961843 9.345497 0.000037 0.000904 -0.000029 df S 12.646777 29.743513 17.147360 0.000221 -0.000403 -0.000121 df Au 10.842631 11.818182 18.545934 0.000088 0.000216 0.000279 df Au 10.444566 12.564706 7.798562 0.000130 0.000071 -0.000170 df Au 16.778429 29.313453 18.684229 -0.000291 -0.000420 0.000140 df Au 17.625867 29.407082 7.867326 0.000522 -0.000095 0.000207 df Au 28.972780 15.501114 18.646128 0.000109 0.000197 -0.000257 df Au 28.706710 14.688656 7.931890 -0.000063 -0.000341 -0.000160 df Au 20.836660 10.105696 7.124707 -0.000427 0.000716 -0.000041 df S 19.964646 6.102657 8.906317 0.000141 0.000215 0.000264 df Au 20.907719 6.592808 13.218401 -0.000046 -0.000042 -0.000169 df Au 19.785760 9.922895 19.317253 0.000287 0.000252 -0.000175 df S 21.926241 6.437009 17.535907 -0.000102 0.000836 -0.000019 df Au 25.634859 25.025596 7.161738 -0.000461 -0.000482 -0.000001 df S 29.511612 26.250140 9.022939 0.000058 0.000294 -0.000490 df Au 28.590417 26.777133 13.340733 -0.000277 0.000281 0.000363 df Au 26.156589 24.181732 19.416742 -0.000517 -0.000242 -0.000148 df S 28.176512 27.755890 17.648932 0.000799 -0.000167 -0.000556 df Au 10.312031 21.675293 7.059424 0.000396 -0.000211 0.000398 df S 7.210103 24.377515 8.785354 0.000250 -0.000849 -0.000033 df Au 7.113295 23.347464 13.099971 0.000193 0.000293 -0.000293 df Au 10.547911 22.552905 19.270591 0.000226 -0.000074 0.000023 df S 6.485877 22.493189 17.415209 0.000746 -0.000139 0.000330 df Au 18.926720 18.920941 13.248117 -0.000165 0.000010 -0.000704 df C 5.534692 16.281333 6.517417 -0.000058 -0.000279 0.000378 df C 12.909888 6.844333 6.713523 0.000072 0.000172 -0.000091 df C 5.682238 15.374248 19.422666 0.000270 0.000169 -0.000060 df C 13.599233 6.253038 19.814090 -0.000148 -0.000025 -0.000503 df C 4.771821 25.268814 18.609903 -0.000334 0.000434 0.000175 df C 4.129290 23.372635 7.536582 -0.000546 -0.000224 -0.000403 df C 15.158752 21.296498 3.070265 -0.000396 -0.000793 0.000534 df C 14.300113 19.718819 23.407265 0.000046 0.001099 -0.000689 df C 10.633891 29.705926 19.974918 0.000016 -0.000163 -0.000592 df C 22.444468 31.983295 19.677650 -0.000115 -0.000251 -0.000016 df C 23.285904 31.778275 6.562822 -0.000349 -0.000145 0.000619 df C 11.449383 30.093029 6.644769 0.000147 -0.000121 -0.000033 df C 22.936221 21.099630 3.073312 -0.000108 0.000050 0.000224 df C 30.226693 29.469295 7.933740 0.000173 0.000670 -0.000041 df C 31.423852 27.791538 18.873975 0.000545 -0.000039 0.000228 df C 21.784702 22.258360 23.487922 0.000660 -0.000827 -0.000706 df C 32.468386 20.602299 19.922144 0.000298 0.000256 -0.000319 df C 28.453552 9.295178 19.661793 -0.000612 0.001136 0.000315 df C 27.926470 8.557475 6.623599 0.000330 -0.000249 -0.000063 df C 32.397829 19.748819 6.894962 -0.000392 -0.000091 -0.000254 df C 18.847552 14.429175 3.058762 0.000818 0.000225 0.000816 df C 22.411977 3.933531 7.737771 0.000449 -0.000265 -0.000114 df C 20.367594 3.550351 18.680142 0.000077 -0.000059 0.000017 df C 20.281200 14.584672 23.471580 -0.000724 -0.000547 -0.000589 df H 4.741684 14.715672 5.410582 -0.000377 -0.000258 -0.000024 df H 6.877467 17.366291 5.373411 0.000179 -0.000138 0.000088 df H 3.997396 17.514844 7.159574 -0.000217 0.000473 0.000174 df H 12.127217 6.509343 8.599063 0.000346 0.000040 -0.000040 df H 14.609236 5.688650 6.446059 -0.000278 0.000197 0.000284 df H 11.497893 6.405427 5.260535 -0.000171 0.000265 -0.000032 df H 4.941286 14.014330 20.802088 0.000436 -0.000240 0.000077 df H 5.251872 14.749352 17.497587 -0.000139 0.000077 -0.000158 df H 4.867288 17.252498 19.751205 -0.000021 -0.000070 0.000245 df H 14.513726 4.522713 19.129981 -0.000080 -0.000198 -0.000108 df H 11.928769 5.743162 20.933927 -0.000062 -0.000558 0.000349 df H 14.928411 7.345747 20.966021 -0.000226 -0.000098 0.000160 df H 4.583603 25.054844 20.663769 -0.000374 -0.000472 0.000022 df H 2.895903 25.273113 17.726883 -0.000263 -0.000112 -0.000032 df H 5.772974 27.019330 18.157700 0.000086 -0.000010 0.000064 df H 3.728780 21.404682 8.018451 -0.000013 0.000119 -0.000037 df H 4.169606 23.622598 5.478598 -0.000258 0.000419 -0.000073 df H 2.688458 24.612635 8.363969 0.000043 -0.000010 -0.000337 df H 13.925486 22.081940 1.598516 -0.000188 0.000216 -0.000309 df H 16.682565 20.195526 2.194684 0.000352 -0.000229 -0.000003 df H 15.967506 22.829898 4.202964 0.000544 0.000620 0.000255 df H 16.182926 19.442610 24.234933 0.000688 -0.000225 0.000194 df H 13.769084 18.045264 22.311290 -0.000192 -0.000461 0.000010 df H 12.910782 20.048338 24.912350 -0.000396 0.000250 0.000058 df H 10.954246 28.010889 21.121499 0.000220 -0.000089 0.000362 df H 8.660309 29.771042 19.342765 -0.000298 0.000452 0.000123 df H 11.051891 31.408481 21.084084 -0.000087 0.000194 -0.000147 df H 22.034756 32.732783 17.792523 -0.000129 -0.000332 -0.000286 df H 24.486756 31.693583 19.886945 -0.000071 -0.000266 0.000098 df H 21.742219 33.278831 21.136677 -0.000172 0.000117 0.000054 df H 22.334624 33.230612 5.427337 0.000030 0.000335 -0.000100 df H 23.552963 30.055222 5.444951 -0.000170 -0.000014 -0.000241 df H 25.124865 32.499114 7.192157 0.000040 0.000065 -0.000085 df H 9.615159 29.190235 6.306650 0.000339 0.000111 -0.000096 df H 11.827586 31.529002 5.198260 0.000312 0.000083 0.000089 df H 11.465864 30.952662 8.525750 -0.000243 -0.000150 0.000003 df H 24.065579 21.831548 1.496925 -0.000149 -0.000638 0.000230 df H 21.226595 20.187789 2.343758 0.000816 -0.000116 0.000088 df H 24.047188 19.729226 4.147914 -0.000552 0.000597 -0.001029 df H 30.429622 29.406634 5.872676 0.000298 -0.000241 0.000483 df H 32.024199 30.029324 8.801145 -0.000128 -0.000354 -0.000126 df H 28.738379 30.795626 8.476293 0.000413 -0.000047 0.000007 df H 32.385490 29.425083 18.037120 -0.000324 -0.000280 0.000257 df H 32.428297 26.053065 18.396517 -0.000314 0.000401 0.000493 df H 31.316564 28.015963 20.930982 -0.000063 0.000171 -0.000470 df H 20.708157 20.727131 24.382169 -0.000072 -0.000602 0.000210 df H 20.509891 23.462628 22.385707 -0.000775 0.000774 0.000189 df H 22.729993 23.389983 24.946596 0.000039 0.000251 0.000091 df H 33.565057 22.231947 19.258315 0.000212 0.000155 -0.000197 df H 33.689562 19.379742 21.070117 0.000198 0.000176 0.000202 df H 30.844740 21.241052 21.037076 -0.000051 -0.000514 -0.000044 df H 29.452137 9.356075 17.849800 0.000145 0.000757 -0.000105 df H 27.191255 7.649620 19.720888 -0.000329 -0.000232 -0.000033 df H 29.815672 9.221284 21.224793 0.000315 -0.000131 0.000056 df H 27.594095 6.618903 7.277402 -0.000013 -0.000218 0.000062 df H 29.688508 8.616211 5.531230 0.000251 -0.000596 -0.000187 df H 26.334286 9.191356 5.462678 0.000216 0.000127 0.000325 df H 32.511558 21.803363 6.638460 -0.000158 0.000080 0.000201 df H 33.503776 18.770509 5.437772 -0.000058 -0.000516 -0.000225 df H 33.084232 19.243760 8.780001 -0.000180 0.000275 0.000107 df H 18.768864 12.900151 1.659420 0.000017 -0.000321 -0.000024 df H 19.095370 16.246247 2.090749 0.000173 0.000082 -0.000211 df H 17.102079 14.455724 4.172378 -0.001049 0.000085 -0.000037 df H 22.337603 3.941956 5.667793 0.000005 0.000018 0.000423 df H 21.965415 2.040173 8.452957 -0.000015 0.000270 -0.000256 df H 24.287117 4.505840 8.384763 -0.000437 -0.000266 -0.000220 df H 20.404262 3.584436 20.752411 -0.000156 0.000091 0.000208 df H 21.465370 1.935176 17.976941 0.000421 -0.000499 -0.000230 df H 18.419093 3.427432 18.004162 0.000172 -0.000199 0.000026 df H 22.061910 14.866982 22.453774 0.000548 -0.000125 0.000023 df H 20.565224 13.257933 25.041945 -0.000022 -0.000279 0.000440 df H 19.601171 16.401179 24.207553 -0.000300 0.000463 0.000213 df binding energy -20.8247912Ha -566.67164eV -13068.015kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.7778684Ha Electrostatic = -2.3139092Ha Exchange-correlation = 7.3525946Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3915305Ha ===================== Total DFT-D energy = -18979.0072013Ha Total Energy Binding E Time Iter Ef -18979.007201Ha -20.8247912Ha 116.4m 15 Df binding energy extrapolated to T=0K -20.8247912 Ha -566.67164 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 125 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.899824 11.217869 9.383748 2 S 7.645886 11.940778 11.343470 3 Au 8.406954 9.842717 4.647756 4 S 7.040802 10.103811 2.647271 5 Au 9.539829 12.862784 7.022004 6 Au 11.542881 14.096198 8.634741 7 Au 7.241114 13.374675 5.413782 8 Au 7.762865 8.177813 6.990475 9 Au 5.676545 9.312403 8.567684 10 Au 8.479241 5.934915 5.370652 11 Au 12.341959 11.920860 7.055566 12 Au 14.486220 10.741915 8.245121 13 Au 11.654455 14.241216 5.822005 14 Au 14.299656 10.731998 5.437236 15 Au 7.207023 11.066447 7.009329 16 S 4.818258 8.275174 10.548577 17 S 15.382276 9.978624 3.436876 18 Au 12.710401 8.975596 7.027881 19 Au 11.589542 10.330105 9.383158 20 S 12.813456 10.987532 11.384013 21 Au 10.694964 11.518303 4.664717 22 S 11.599919 12.579206 2.666139 23 Au 12.765789 6.600840 8.594547 24 S 11.313189 16.499786 4.974417 25 S 11.078259 15.289599 10.662067 26 Au 10.477070 7.036856 7.008846 27 S 14.017242 6.415026 10.625973 28 Au 12.843786 6.471295 5.789502 29 S 14.977121 5.579772 4.999565 30 S 16.648714 9.966504 9.054298 31 Au 8.390805 5.726864 8.177300 32 S 6.645563 4.250284 9.007576 33 S 7.328973 5.378290 3.341705 34 S 7.340499 14.618002 3.363749 35 Au 9.476599 8.449646 9.356034 36 S 9.415761 7.043522 11.336546 37 Au 11.001329 8.710685 4.657464 38 S 11.462411 7.383058 2.663266 39 Au 7.089327 13.501463 8.215752 40 Au 5.529698 9.330859 5.760707 41 S 3.731723 7.917467 4.945424 42 S 6.692386 15.739589 9.073992 43 Au 5.737673 6.253913 9.814086 44 Au 5.527026 6.648956 4.126821 45 Au 8.878762 15.512011 9.887268 46 Au 9.327207 15.561558 4.163210 47 Au 15.331735 8.202836 9.867106 48 Au 15.190937 7.772902 4.197376 49 Au 11.026286 5.347704 3.770233 50 S 10.564836 3.229387 4.713020 51 Au 11.063888 3.488764 6.994877 52 Au 10.470173 5.250970 10.222250 53 S 11.602867 3.406318 9.279602 54 Au 13.565383 13.242975 3.789828 55 S 15.616873 13.890976 4.774733 56 Au 15.129397 14.169849 7.059612 57 Au 13.841471 12.796422 10.274897 58 S 14.910368 14.687785 9.339413 59 Au 5.456892 11.470071 3.735686 60 S 3.815422 12.900025 4.649009 61 Au 3.764194 12.354946 6.932206 62 Au 5.581714 11.934483 10.197557 63 S 3.432178 11.902883 9.215732 64 Au 10.015589 10.012531 7.010602 65 C 2.928833 8.615710 3.448868 66 C 6.831619 3.621865 3.552643 67 C 3.006911 8.135702 10.278032 68 C 7.196404 3.308965 10.485165 69 C 2.525139 13.371681 9.847936 70 C 2.185126 12.368266 3.988188 71 C 8.021666 11.269621 1.624714 72 C 7.567294 10.434750 12.386591 73 C 5.627213 15.719699 10.570271 74 C 11.877101 16.924831 10.412964 75 C 12.322370 16.816339 3.472896 76 C 6.058753 15.924545 3.516260 77 C 12.137325 11.165444 1.626327 78 C 15.995277 15.594480 4.198354 79 C 16.628787 14.706648 9.987678 80 C 11.527968 11.778617 12.429273 81 C 17.181530 10.902267 10.542344 82 C 15.056971 4.918797 10.404573 83 C 14.778051 4.528421 3.505058 84 C 17.144193 10.450625 3.648657 85 C 9.973695 7.635590 1.618627 86 C 11.859907 2.081535 4.094652 87 C 10.778067 1.878765 9.885106 88 C 10.732349 7.717876 12.420625 89 H 2.509191 7.787198 2.863156 90 H 3.639399 9.189846 2.843486 91 H 2.115331 9.268456 3.788684 92 H 6.417447 3.444596 4.550428 93 H 7.730875 3.010304 3.411108 94 H 6.084423 3.389606 2.783755 95 H 2.614816 7.416064 11.007991 96 H 2.779171 7.805021 9.259324 97 H 2.575658 9.129629 10.451888 98 H 7.680333 2.393317 10.123150 99 H 6.312433 3.039150 11.077757 100 H 7.899775 3.887202 11.094741 101 H 2.425538 13.258452 10.934796 102 H 1.532446 13.373956 9.380663 103 H 3.054926 14.298014 9.608641 104 H 1.973185 11.326870 4.243182 105 H 2.206460 12.500540 2.899149 106 H 1.422671 13.024445 4.426022 107 H 7.369050 11.685259 0.845898 108 H 8.828033 10.687012 1.161377 109 H 8.449640 12.081062 2.224113 110 H 8.563636 10.288586 12.824574 111 H 7.286286 9.549143 11.806626 112 H 6.832092 10.609123 13.183048 113 H 5.796738 14.822724 11.177016 114 H 4.582838 15.754157 10.235750 115 H 5.848409 16.620652 11.157217 116 H 11.660291 17.321443 9.415398 117 H 12.957833 16.771522 10.523718 118 H 11.505487 17.610399 11.185048 119 H 11.818974 17.584882 2.872023 120 H 12.463691 15.904538 2.881344 121 H 13.295506 17.197790 3.805926 122 H 5.088123 15.446807 3.337335 123 H 6.258889 16.684429 2.750800 124 H 6.067474 16.379443 4.511633 125 H 12.734956 11.552758 0.792139 126 H 11.232630 10.682918 1.240263 127 H 12.725224 10.440257 2.194981 128 H 16.102663 15.561321 3.107686 129 H 16.946476 15.890834 4.657365 130 H 15.207695 16.296343 4.485461 131 H 17.137663 15.571083 9.544833 132 H 17.160316 13.786688 9.735018 133 H 16.572012 14.825409 11.076199 134 H 10.958285 10.968325 12.902488 135 H 10.853367 12.415888 11.846006 136 H 12.028195 12.377446 13.201170 137 H 17.761863 11.764639 10.191062 138 H 17.827748 10.255318 11.149826 139 H 16.322334 11.240281 11.132341 140 H 15.585400 4.951022 9.445707 141 H 14.388993 4.048004 10.435845 142 H 15.777774 4.879693 11.231677 143 H 14.602166 3.502573 3.851035 144 H 15.710482 4.559502 2.927001 145 H 13.935504 4.863856 2.890725 146 H 17.204375 11.537843 3.512922 147 H 17.729435 9.932925 2.877545 148 H 17.507422 10.183359 4.646176 149 H 9.932055 6.826466 0.878127 150 H 10.104834 8.597144 1.106377 151 H 9.050030 7.649640 2.207927 152 H 11.820550 2.085993 2.999267 153 H 11.623597 1.079613 4.473112 154 H 12.852189 2.384388 4.437025 155 H 10.797470 1.896802 10.981703 156 H 11.358985 1.024051 9.512987 157 H 9.746964 1.813719 9.527392 158 H 11.674660 7.867268 11.882025 159 H 10.882648 7.015796 13.251626 160 H 10.372493 8.679130 12.810085 ---------------------------------------------------------------------- Energy is -20.824791216 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.603 4.544 Dihedral: 7 39 9 40 -6.733 -5.496 Dihedral: 40 9 31 10 6.160 5.258 Dihedral: 10 31 23 28 -6.718 -5.341 Dihedral: 28 23 12 14 5.923 4.829 Dihedral: 14 12 6 13 -6.654 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 125 -18979.0072013 -0.0000384 0.001136 0.011879 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.615630Ha -20.4332200Ha 1.44E-02 116.5m 1 Ef -18978.608843Ha -20.4264330Ha 1.13E-02 116.6m 2 Ef -18978.616490Ha -20.4340803Ha 2.46E-03 116.6m 3 Ef -18978.615801Ha -20.4333908Ha 1.20E-03 116.7m 4 Ef -18978.615695Ha -20.4332845Ha 8.14E-04 116.7m 5 Ef -18978.615659Ha -20.4332489Ha 5.65E-04 116.8m 6 Ef -18978.615657Ha -20.4332469Ha 9.11E-05 116.8m 7 Ef -18978.615678Ha -20.4332679Ha 3.76E-05 116.9m 8 Ef -18978.615682Ha -20.4332720Ha 1.89E-05 116.9m 9 Ef -18978.615683Ha -20.4332734Ha 1.06E-05 117.0m 10 Ef -18978.615684Ha -20.4332743Ha 6.23E-06 117.0m 11 Ef -18978.615685Ha -20.4332753Ha 2.55E-06 117.1m 12 Ef -18978.615686Ha -20.4332758Ha 1.15E-06 117.1m 13 Ef -18978.615686Ha -20.4332760Ha 6.89E-07 117.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16943Ha -4.610eV Energy of Lowest Unoccupied Molecular Orbital: -0.11347Ha -3.088eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.817982 21.196116 17.729601 -0.000106 -0.000000 0.000656 df S 14.449202 22.560516 21.434111 -0.000121 -0.000021 0.000427 df Au 15.884346 18.599686 8.783435 0.000282 0.000106 0.000292 df S 13.307971 19.094309 5.000716 -0.000153 0.000151 -0.000218 df Au 18.026148 24.307690 13.267905 -0.000364 0.000271 -0.000280 df Au 21.812310 26.639182 16.311778 0.003309 0.006476 0.000707 df Au 13.684502 25.279199 10.234291 -0.004623 0.004504 -0.000410 df Au 14.670249 15.457858 13.212980 -0.000147 -0.000088 0.000727 df Au 10.726039 17.594845 16.189780 -0.006809 -0.000606 0.000105 df Au 16.019550 11.214615 10.153536 -0.001205 -0.007222 -0.001199 df Au 23.322831 22.528116 13.333184 0.000171 0.000383 0.000133 df Au 27.373229 20.298452 15.583484 -0.007009 -0.002157 0.000132 df Au 22.023122 26.915109 10.999516 -0.003252 -0.006443 0.000130 df Au 27.026218 20.279169 10.277497 0.006842 0.002424 -0.000508 df Au 13.617819 20.914408 13.244035 0.000021 -0.000463 -0.000082 df S 9.105984 15.640823 19.930851 0.000413 0.000320 -0.000162 df S 29.069871 18.860570 6.497748 -0.000272 -0.000063 0.000121 df Au 24.019140 16.960537 13.279262 0.000434 0.000275 -0.000029 df Au 21.900831 19.520187 17.735056 -0.000152 0.000191 0.000042 df S 24.211960 20.762786 21.518554 -0.000083 -0.000126 0.000636 df Au 20.206454 21.763857 8.817210 -0.000027 -0.000221 0.000175 df S 21.923463 23.768451 5.041101 0.000061 -0.000341 -0.000529 df Au 24.127664 12.471780 16.236648 0.004375 -0.006462 0.000709 df S 21.378060 31.182825 9.398651 0.000172 -0.000096 -0.000145 df S 20.939876 28.890015 20.144358 -0.000183 -0.000300 0.000284 df Au 19.799113 13.298292 13.243681 -0.000113 0.000395 0.000001 df S 26.483954 12.121085 20.079438 -0.000522 -0.000568 -0.000494 df Au 24.275592 12.226431 10.940778 -0.004273 0.006047 -0.000097 df S 28.307889 10.543888 9.445720 -0.000282 -0.000175 0.000293 df S 31.461267 18.832862 17.114725 0.000111 0.000369 0.000060 df Au 15.853261 10.826341 15.454256 0.001582 0.006805 -0.000007 df S 12.556346 8.031039 17.023227 -0.000057 -0.000271 0.000233 df S 13.852408 10.159200 6.315497 0.000197 0.000399 -0.000053 df S 13.870662 27.620587 6.359753 0.000390 -0.000316 -0.000030 df Au 17.907400 15.967437 17.682172 -0.000136 -0.000125 0.000022 df S 17.793020 13.309538 21.422499 0.000083 0.000737 -0.000183 df Au 20.793303 16.456322 8.799026 -0.000064 0.000303 0.000276 df S 21.658648 13.952163 5.030456 -0.000024 0.000176 -0.000163 df Au 13.401929 25.516503 15.529343 0.004781 -0.004938 0.000115 df Au 10.451193 17.631561 10.884196 0.006918 0.000472 -0.000326 df S 7.052295 14.958144 9.343261 -0.000088 0.000696 0.000220 df S 12.646396 29.747624 17.150016 -0.000105 -0.000222 -0.000073 df Au 10.843146 11.820726 18.542265 0.000070 0.000242 0.000212 df Au 10.447600 12.563405 7.797056 0.000156 0.000108 -0.000200 df Au 16.781972 29.311522 18.682223 -0.000115 -0.000451 0.000136 df Au 17.624374 29.404022 7.868062 0.000289 -0.000274 0.000117 df Au 28.968573 15.501639 18.649157 0.000101 0.000220 -0.000244 df Au 28.708760 14.692292 7.932991 -0.000024 -0.000058 -0.000206 df Au 20.838408 10.103106 7.123781 -0.000428 0.000331 0.000003 df S 19.964546 6.103833 8.907297 -0.000018 0.000348 0.000315 df Au 20.906059 6.596261 13.220070 -0.000074 0.000021 -0.000085 df Au 19.784814 9.923059 19.318594 0.000248 0.000432 -0.000036 df S 21.923723 6.435267 17.537334 -0.000283 0.000390 0.000120 df Au 25.635297 25.031002 7.160948 -0.000391 -0.000206 0.000023 df S 29.510599 26.249614 9.022752 -0.000174 -0.000044 -0.000509 df Au 28.584007 26.773403 13.339212 -0.000289 0.000145 -0.000005 df Au 26.161859 24.180242 19.417554 -0.000026 0.000278 -0.000516 df S 28.171919 27.754729 17.651262 0.000198 -0.000371 -0.000102 df Au 10.308623 21.673231 7.057288 0.000143 -0.000185 0.000390 df S 7.211100 24.377769 8.787988 0.000244 -0.000714 0.000045 df Au 7.120287 23.344091 13.102380 0.000353 0.000190 -0.000131 df Au 10.546793 22.556157 19.271560 0.000205 0.000076 0.000059 df S 6.484680 22.493915 17.415650 0.000649 -0.000059 0.000116 df Au 18.927934 18.922159 13.247957 -0.000183 0.000186 -0.000689 df C 5.537742 16.279352 6.512934 -0.000068 -0.000271 0.000272 df C 12.910325 6.840719 6.714981 -0.000016 -0.000123 -0.000105 df C 5.683703 15.374167 19.418540 0.000085 0.000107 -0.000024 df C 13.598703 6.258419 19.818321 -0.000180 0.000144 -0.000676 df C 4.772254 25.271833 18.608290 -0.000528 0.000576 0.000225 df C 4.129509 23.371382 7.540447 -0.000833 -0.000219 -0.000454 df C 15.158028 21.302956 3.073608 -0.000607 -0.001118 0.000694 df C 14.297677 19.712057 23.402183 0.000048 0.000987 -0.000743 df C 10.637513 29.705974 19.979172 0.000202 -0.000157 -0.000840 df C 22.446185 31.982947 19.674505 0.000039 0.000034 -0.000006 df C 23.282105 31.776266 6.559387 -0.000631 -0.000312 0.000946 df C 11.448093 30.091139 6.646496 -0.000194 0.000139 -0.000064 df C 22.937210 21.096560 3.079003 -0.000126 0.000099 0.000308 df C 30.225411 29.471346 7.936163 0.000347 0.001024 -0.000073 df C 31.423223 27.790015 18.871730 0.000871 0.000046 0.000307 df C 21.783548 22.266070 23.486228 0.000916 -0.000929 -0.000772 df C 32.466902 20.600136 19.926502 0.000174 0.000074 -0.000600 df C 28.451658 9.294991 19.659254 -0.000583 0.001313 0.000347 df C 27.926654 8.560994 6.618518 0.000298 -0.000294 -0.000166 df C 32.399335 19.750384 6.898167 -0.000088 -0.000046 -0.000220 df C 18.843966 14.423668 3.060789 0.001199 0.000074 0.001025 df C 22.414595 3.936012 7.738919 0.000604 -0.000297 -0.000199 df C 20.362736 3.551712 18.678033 0.000113 0.000286 -0.000109 df C 20.285668 14.584206 23.467299 -0.000711 -0.000489 -0.000658 df H 4.748833 14.714363 5.402340 -0.000387 -0.000220 -0.000042 df H 6.878564 17.369902 5.371859 0.000060 -0.000058 0.000018 df H 3.997881 17.509506 7.154625 -0.000094 0.000449 0.000118 df H 12.128283 6.507856 8.600514 0.000451 0.000126 -0.000192 df H 14.610208 5.687027 6.448693 -0.000441 0.000444 0.000313 df H 11.499107 6.401326 5.262075 -0.000068 0.000295 0.000063 df H 4.942070 14.015093 20.797431 0.000489 -0.000127 -0.000077 df H 5.254967 14.749658 17.493975 -0.000092 0.000265 0.000131 df H 4.868830 17.251883 19.743586 0.000170 -0.000382 0.000073 df H 14.509507 4.524691 19.136805 -0.000008 -0.000259 -0.000152 df H 11.928945 5.753630 20.942404 -0.000180 -0.000566 0.000433 df H 14.932400 7.350194 20.966749 -0.000104 -0.000102 0.000271 df H 4.589799 25.061902 20.663122 -0.000307 -0.000507 0.000067 df H 2.895262 25.275526 17.728351 -0.000158 -0.000101 -0.000031 df H 5.775175 27.018745 18.148596 0.000078 -0.000227 0.000023 df H 3.729946 21.404830 8.026535 0.000061 0.000308 -0.000091 df H 4.173116 23.615253 5.482210 -0.000191 0.000357 0.000049 df H 2.688387 24.612828 8.363745 0.000148 -0.000135 -0.000389 df H 13.921922 22.091742 1.605129 -0.000391 0.000338 -0.000384 df H 16.684582 20.207405 2.194526 0.000579 -0.000287 -0.000038 df H 15.965720 22.835716 4.209101 0.000638 0.000784 0.000329 df H 16.179368 19.433853 24.231302 0.000603 -0.000271 0.000171 df H 13.767035 18.037911 22.306856 -0.000111 -0.000568 0.000078 df H 12.908150 20.044148 24.906369 -0.000361 0.000363 0.000023 df H 10.953706 28.006935 21.121351 0.000065 -0.000095 0.000401 df H 8.663040 29.773158 19.348614 -0.000416 0.000252 0.000052 df H 11.060678 31.404330 21.093985 0.000104 0.000341 0.000027 df H 22.035149 32.734213 17.790840 0.000003 -0.000353 -0.000147 df H 24.488340 31.695169 19.880640 -0.000299 -0.000236 -0.000023 df H 21.742514 33.274372 21.135523 -0.000181 -0.000074 -0.000064 df H 22.327968 33.223931 5.419094 -0.000039 0.000535 -0.000192 df H 23.555181 30.050268 5.446277 -0.000025 -0.000168 -0.000325 df H 25.120302 32.503654 7.184762 0.000154 0.000089 -0.000137 df H 9.613800 29.188331 6.311354 0.000439 0.000157 -0.000079 df H 11.826218 31.525283 5.198992 0.000298 -0.000041 0.000231 df H 11.469293 30.950921 8.526685 -0.000103 -0.000290 -0.000156 df H 24.065663 21.827204 1.501854 -0.000219 -0.000649 0.000357 df H 21.226954 20.184357 2.351079 0.000754 -0.000078 0.000058 df H 24.049188 19.728632 4.154826 -0.000592 0.000776 -0.001035 df H 30.422752 29.408768 5.875144 0.000230 -0.000313 0.000660 df H 32.023217 30.032896 8.800248 -0.000365 -0.000285 -0.000227 df H 28.737691 30.795419 8.482850 0.000629 -0.000213 -0.000046 df H 32.385697 29.424677 18.038720 -0.000224 -0.000367 0.000369 df H 32.425304 26.052082 18.388416 -0.000384 0.000476 0.000458 df H 31.316537 28.009448 20.928931 -0.000123 0.000187 -0.000594 df H 20.701876 20.738052 24.381338 -0.000237 -0.000806 0.000176 df H 20.511437 23.468924 22.378106 -0.000923 0.000818 0.000009 df H 22.730143 23.400673 24.942811 0.000287 0.000422 0.000209 df H 33.571749 22.224632 19.262696 0.000253 0.000164 -0.000246 df H 33.681385 19.375443 21.079918 0.000215 0.000171 0.000296 df H 30.844494 21.247493 21.039227 -0.000087 -0.000440 0.000142 df H 29.450008 9.354270 17.846390 0.000247 0.000628 -0.000292 df H 27.188937 7.649563 19.718123 -0.000355 -0.000238 -0.000021 df H 29.814001 9.218155 21.222342 0.000372 -0.000250 0.000121 df H 27.598862 6.621594 7.270270 0.000047 -0.000001 -0.000039 df H 29.684160 8.621620 5.519827 0.000065 -0.000698 -0.000196 df H 26.330741 9.193188 5.462476 0.000345 0.000007 0.000356 df H 32.511375 21.804075 6.643236 -0.000292 -0.000305 0.000232 df H 33.503712 18.773966 5.439791 -0.000248 -0.000369 -0.000060 df H 33.084595 19.243989 8.782281 -0.000341 0.000351 -0.000124 df H 18.764553 12.892476 1.662502 0.000059 -0.000615 -0.000213 df H 19.085922 16.241868 2.092309 0.000094 0.000255 -0.000141 df H 17.100272 14.451711 4.177680 -0.001087 0.000250 0.000054 df H 22.340168 3.943139 5.668888 0.000015 -0.000020 0.000396 df H 21.967936 2.043142 8.454954 -0.000076 0.000335 -0.000269 df H 24.289264 4.509849 8.386096 -0.000407 -0.000264 -0.000228 df H 20.399697 3.585430 20.750419 -0.000032 0.000140 0.000238 df H 21.459854 1.935245 17.975892 0.000491 -0.000565 -0.000221 df H 18.414667 3.430643 18.000144 0.000158 -0.000155 -0.000076 df H 22.064968 14.865396 22.446822 0.000568 -0.000141 0.000096 df H 20.573652 13.257451 25.037138 0.000077 -0.000296 0.000466 df H 19.609065 16.401436 24.205001 -0.000249 0.000523 0.000251 df binding energy -20.8248074Ha -566.67208eV -13068.025kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.7777777Ha Electrostatic = -2.3144858Ha Exchange-correlation = 7.3530652Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3915314Ha ===================== Total DFT-D energy = -18979.0072175Ha Total Energy Binding E Time Iter Ef -18979.007217Ha -20.8248074Ha 117.4m 15 Df binding energy extrapolated to T=0K -20.8248074 Ha -566.67208 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 126 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.899693 11.216502 9.382101 2 S 7.646188 11.938511 11.342443 3 Au 8.405634 9.842530 4.647994 4 S 7.042275 10.104273 2.646265 5 Au 9.539027 12.863076 7.021073 6 Au 11.542577 14.096848 8.631821 7 Au 7.241527 13.377176 5.415753 8 Au 7.763162 8.179946 6.992008 9 Au 5.675975 9.310791 8.567263 10 Au 8.477181 5.934519 5.373020 11 Au 12.341911 11.921366 7.055617 12 Au 14.485289 10.741478 8.246424 13 Au 11.654134 14.242862 5.820693 14 Au 14.301659 10.731274 5.438617 15 Au 7.206240 11.067428 7.008441 16 S 4.818679 8.276767 10.546952 17 S 15.383113 9.980584 3.438460 18 Au 12.710382 8.975130 7.027083 19 Au 11.589421 10.329638 9.384988 20 S 12.812417 10.987193 11.387128 21 Au 10.692795 11.516937 4.665866 22 S 11.601397 12.577723 2.667636 23 Au 12.767810 6.599782 8.592064 24 S 11.312782 16.501240 4.973552 25 S 11.080905 15.287938 10.659935 26 Au 10.477239 7.037153 7.008254 27 S 14.014705 6.414202 10.625581 28 Au 12.846090 6.469948 5.789610 29 S 14.979890 5.579585 4.998460 30 S 16.648585 9.965922 9.056722 31 Au 8.389185 5.729053 8.178040 32 S 6.644532 4.249843 9.008304 33 S 7.330378 5.376017 3.342017 34 S 7.340038 14.616185 3.365436 35 Au 9.476188 8.449604 9.357003 36 S 9.415661 7.043104 11.336298 37 Au 11.003342 8.708311 4.656244 38 S 11.461263 7.383166 2.662003 39 Au 7.091995 13.502752 8.217775 40 Au 5.530533 9.330220 5.759668 41 S 3.731914 7.915509 4.944241 42 S 6.692184 15.741765 9.075398 43 Au 5.737946 6.255259 9.812144 44 Au 5.528632 6.648267 4.126024 45 Au 8.880637 15.510989 9.886207 46 Au 9.326417 15.559939 4.163599 47 Au 15.329509 8.203114 9.868709 48 Au 15.192022 7.774826 4.197958 49 Au 11.027211 5.346334 3.769743 50 S 10.564783 3.230009 4.713538 51 Au 11.063010 3.490591 6.995760 52 Au 10.469673 5.251057 10.222960 53 S 11.601535 3.405397 9.280357 54 Au 13.565615 13.245836 3.789411 55 S 15.616336 13.890697 4.774635 56 Au 15.126005 14.167875 7.058807 57 Au 13.844260 12.795633 10.275327 58 S 14.907938 14.687170 9.340646 59 Au 5.455088 11.468980 3.734556 60 S 3.815950 12.900160 4.650403 61 Au 3.767894 12.353161 6.933481 62 Au 5.581123 11.936204 10.198071 63 S 3.431545 11.903267 9.215965 64 Au 10.016231 10.013175 7.010517 65 C 2.930447 8.614662 3.446496 66 C 6.831850 3.619953 3.553415 67 C 3.007686 8.135659 10.275849 68 C 7.196124 3.311813 10.487404 69 C 2.525368 13.373278 9.847083 70 C 2.185242 12.367603 3.990233 71 C 8.021283 11.273039 1.626484 72 C 7.566005 10.431171 12.383902 73 C 5.629130 15.719724 10.572523 74 C 11.878010 16.924647 10.411300 75 C 12.320359 16.815276 3.471078 76 C 6.058070 15.923545 3.517174 77 C 12.137849 11.163819 1.629338 78 C 15.994599 15.595565 4.199636 79 C 16.628453 14.705842 9.986489 80 C 11.527357 11.782697 12.428377 81 C 17.180744 10.901123 10.544651 82 C 15.055969 4.918697 10.403229 83 C 14.778149 4.530283 3.502369 84 C 17.144990 10.451453 3.650353 85 C 9.971797 7.632677 1.619700 86 C 11.861293 2.082848 4.095260 87 C 10.775496 1.879485 9.883990 88 C 10.734713 7.717629 12.418360 89 H 2.512974 7.786506 2.858795 90 H 3.639979 9.191757 2.842665 91 H 2.115587 9.265632 3.786064 92 H 6.418011 3.443809 4.551196 93 H 7.731389 3.009445 3.412501 94 H 6.085066 3.387436 2.784570 95 H 2.615231 7.416468 11.005527 96 H 2.780809 7.805183 9.257413 97 H 2.576474 9.129303 10.447856 98 H 7.678100 2.394363 10.126761 99 H 6.312526 3.044690 11.082243 100 H 7.901886 3.889555 11.095126 101 H 2.428817 13.262188 10.934453 102 H 1.532107 13.375232 9.381439 103 H 3.056091 14.297704 9.603824 104 H 1.973803 11.326948 4.247459 105 H 2.208318 12.496654 2.901060 106 H 1.422633 13.024548 4.425903 107 H 7.367164 11.690447 0.849398 108 H 8.829100 10.693298 1.161293 109 H 8.448695 12.084140 2.227360 110 H 8.561753 10.283952 12.822653 111 H 7.285201 9.545251 11.804280 112 H 6.830699 10.606907 13.179883 113 H 5.796452 14.820632 11.176937 114 H 4.584283 15.755277 10.238846 115 H 5.853059 16.618456 11.162456 116 H 11.660498 17.322200 9.414507 117 H 12.958671 16.772361 10.520382 118 H 11.505643 17.608039 11.184437 119 H 11.815452 17.581347 2.867661 120 H 12.464865 15.901917 2.882045 121 H 13.293092 17.200193 3.802013 122 H 5.087404 15.445799 3.339825 123 H 6.258165 16.682462 2.751188 124 H 6.069288 16.378522 4.512128 125 H 12.735000 11.550459 0.794747 126 H 11.232821 10.681102 1.244137 127 H 12.726282 10.439943 2.198639 128 H 16.099027 15.562450 3.108992 129 H 16.945957 15.892724 4.656891 130 H 15.207331 16.296234 4.488931 131 H 17.137773 15.570869 9.545680 132 H 17.158732 13.786168 9.730731 133 H 16.571998 14.821961 11.075114 134 H 10.954961 10.974104 12.902048 135 H 10.854185 12.419220 11.841984 136 H 12.028274 12.383103 13.199167 137 H 17.765404 11.760769 10.193380 138 H 17.823421 10.253043 11.155012 139 H 16.322203 11.243689 11.133480 140 H 15.584273 4.950067 9.443903 141 H 14.387766 4.047975 10.434381 142 H 15.776890 4.878037 11.230380 143 H 14.604689 3.503996 3.847261 144 H 15.708181 4.562365 2.920967 145 H 13.933628 4.864825 2.890618 146 H 17.204279 11.538219 3.515449 147 H 17.729401 9.934755 2.878613 148 H 17.507614 10.183481 4.647383 149 H 9.929774 6.822404 0.879758 150 H 10.099835 8.594826 1.107202 151 H 9.049074 7.647516 2.210733 152 H 11.821908 2.086619 2.999846 153 H 11.624931 1.081184 4.474169 154 H 12.853325 2.386509 4.437731 155 H 10.795055 1.897328 10.980649 156 H 11.356066 1.024088 9.512433 157 H 9.744622 1.815418 9.525266 158 H 11.676278 7.866429 11.878347 159 H 10.887108 7.015541 13.249083 160 H 10.376671 8.679266 12.808735 ---------------------------------------------------------------------- Energy is -20.824807432 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.594 4.544 Dihedral: 7 39 9 40 -6.661 -5.496 Dihedral: 40 9 31 10 6.089 5.258 Dihedral: 10 31 23 28 -6.681 -5.341 Dihedral: 28 23 12 14 5.875 4.829 Dihedral: 14 12 6 13 -6.629 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 126 -18979.0072175 -0.0000162 0.001313 0.013250 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.615687Ha -20.4332766Ha 1.44E-02 117.5m 1 Ef -18978.608899Ha -20.4264895Ha 1.12E-02 117.5m 2 Ef -18978.616550Ha -20.4341401Ha 2.46E-03 117.6m 3 Ef -18978.615857Ha -20.4334470Ha 1.19E-03 117.6m 4 Ef -18978.615750Ha -20.4333403Ha 8.10E-04 117.7m 5 Ef -18978.615715Ha -20.4333047Ha 5.62E-04 117.7m 6 Ef -18978.615712Ha -20.4333024Ha 9.11E-05 117.8m 7 Ef -18978.615733Ha -20.4333231Ha 3.76E-05 117.8m 8 Ef -18978.615737Ha -20.4333273Ha 1.90E-05 117.9m 9 Ef -18978.615739Ha -20.4333288Ha 1.06E-05 117.9m 10 Ef -18978.615740Ha -20.4333297Ha 6.29E-06 118.0m 11 Ef -18978.615741Ha -20.4333306Ha 2.57E-06 118.0m 12 Ef -18978.615741Ha -20.4333310Ha 1.18E-06 118.1m 13 Ef -18978.615741Ha -20.4333312Ha 7.12E-07 118.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16936Ha -4.608eV Energy of Lowest Unoccupied Molecular Orbital: -0.11348Ha -3.088eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.816864 21.193869 17.725423 -0.000038 -0.000075 0.000503 df S 14.449188 22.554237 21.432633 -0.000093 0.000146 0.000347 df Au 15.882286 18.600802 8.782617 0.000021 0.000214 0.000170 df S 13.311855 19.096943 4.997968 0.000163 0.000022 -0.000260 df Au 18.025125 24.306530 13.266717 -0.000543 0.000180 -0.000243 df Au 21.811858 26.640857 16.305233 0.003230 0.006492 0.000643 df Au 13.684746 25.284034 10.238018 -0.004526 0.004644 -0.000565 df Au 14.671111 15.463068 13.215530 -0.000260 0.000061 0.000822 df Au 10.725310 17.592015 16.189370 -0.006896 -0.000907 0.000457 df Au 16.015094 11.213986 10.159816 -0.001165 -0.007146 -0.000899 df Au 23.322726 22.528356 13.333152 0.000152 0.000374 0.000258 df Au 27.371441 20.297899 15.587712 -0.006973 -0.002059 0.000220 df Au 22.022086 26.918045 10.995341 -0.003203 -0.006157 -0.000014 df Au 27.031015 20.277955 10.280908 0.006991 0.002326 -0.000711 df Au 13.615556 20.917230 13.241551 0.000121 -0.000441 -0.000225 df S 9.105981 15.643132 19.928187 0.000397 0.000585 -0.000417 df S 29.071987 18.864418 6.500719 -0.000199 0.000084 0.000281 df Au 24.018434 16.959474 13.277552 0.000414 0.000122 -0.000092 df Au 21.899901 19.519421 17.739851 -0.000270 0.000142 0.000168 df S 24.208913 20.763869 21.524998 -0.000309 -0.000292 0.000859 df Au 20.203483 21.763131 8.818752 -0.000216 -0.000169 0.000237 df S 21.928566 23.765063 5.043773 0.000502 -0.000477 -0.000560 df Au 24.131973 12.469222 16.230874 0.004464 -0.006467 0.000521 df S 21.377220 31.186372 9.396549 0.000278 0.000065 0.000046 df S 20.945361 28.887251 20.139823 -0.000044 -0.000473 0.000311 df Au 19.799736 13.298102 13.242137 -0.000153 0.000413 -0.000022 df S 26.479895 12.119745 20.079132 -0.000787 -0.000296 -0.000346 df Au 24.280946 12.224294 10.939805 -0.004075 0.005971 -0.000043 df S 28.313576 10.543095 9.442581 -0.000161 -0.000353 0.000460 df S 31.461498 18.831440 17.119674 0.000335 0.000372 0.000010 df Au 15.850173 10.829766 15.457020 0.001467 0.006739 -0.000025 df S 12.554716 8.030067 17.025093 -0.000180 -0.000287 0.000162 df S 13.855082 10.153890 6.316246 0.000209 0.000119 -0.000140 df S 13.869188 27.617653 6.362989 0.000509 -0.000419 0.000283 df Au 17.907259 15.966845 17.685040 -0.000172 -0.000063 0.000184 df S 17.794269 13.307556 21.423777 -0.000169 0.000406 -0.000515 df Au 20.796790 16.451725 8.794852 0.000257 -0.000081 -0.000053 df S 21.654848 13.951813 5.026941 -0.000274 0.000567 -0.000122 df Au 13.406696 25.519203 15.534758 0.004857 -0.004890 0.000183 df Au 10.451818 17.629900 10.881470 0.006979 0.000514 -0.000368 df S 7.052213 14.953030 9.340157 -0.000208 0.000370 0.000468 df S 12.645675 29.752518 17.153551 -0.000407 -0.000021 -0.000100 df Au 10.843534 11.822590 18.538683 0.000085 0.000200 0.000123 df Au 10.450448 12.561758 7.795147 0.000122 0.000200 -0.000204 df Au 16.785695 29.310246 18.679812 0.000050 -0.000466 0.000113 df Au 17.622533 29.401455 7.868402 0.000032 -0.000456 0.000015 df Au 28.964748 15.501840 18.652697 0.000060 0.000211 -0.000202 df Au 28.711123 14.695801 7.933840 0.000008 0.000199 -0.000232 df Au 20.840673 10.099345 7.122478 -0.000363 -0.000119 0.000076 df S 19.964584 6.103734 8.907440 -0.000149 0.000346 0.000234 df Au 20.904864 6.598370 13.221605 -0.000068 0.000077 0.000043 df Au 19.784097 9.922053 19.320408 0.000139 0.000590 0.000098 df S 21.921365 6.432060 17.538728 -0.000402 -0.000131 0.000250 df Au 25.637452 25.037020 7.159131 -0.000336 0.000137 0.000001 df S 29.510420 26.249633 9.023000 -0.000359 -0.000321 -0.000474 df Au 28.578714 26.770365 13.337741 -0.000252 -0.000003 -0.000440 df Au 26.167732 24.178901 19.419128 0.000498 0.000688 -0.000850 df S 28.167569 27.754498 17.654060 -0.000356 -0.000457 0.000409 df Au 10.304653 21.672240 7.054406 -0.000156 -0.000176 0.000359 df S 7.210866 24.379380 8.790624 0.000061 -0.000462 0.000074 df Au 7.125823 23.341040 13.104881 0.000479 0.000070 0.000080 df Au 10.544525 22.558952 19.272791 0.000174 0.000282 0.000094 df S 6.481712 22.495055 17.415846 0.000358 0.000115 -0.000126 df Au 18.929656 18.923009 13.248559 -0.000178 0.000389 -0.000541 df C 5.541236 16.277706 6.507656 -0.000133 -0.000135 0.000077 df C 12.910642 6.836663 6.716293 -0.000134 -0.000223 -0.000141 df C 5.684837 15.373849 19.414345 -0.000013 -0.000023 0.000059 df C 13.598429 6.263730 19.824293 -0.000215 0.000174 -0.000550 df C 4.773709 25.275408 18.606123 -0.000545 0.000468 0.000219 df C 4.130168 23.369495 7.545272 -0.000772 -0.000151 -0.000377 df C 15.159262 21.312271 3.075428 -0.000495 -0.000904 0.000556 df C 14.295199 19.702094 23.398554 0.000075 0.000393 -0.000437 df C 10.641195 29.706337 19.985617 0.000257 -0.000037 -0.000759 df C 22.447882 31.982683 19.671264 0.000098 0.000245 0.000012 df C 23.278852 31.774460 6.553933 -0.000711 -0.000334 0.000868 df C 11.446809 30.089245 6.647912 -0.000345 0.000301 -0.000107 df C 22.938495 21.090888 3.084261 -0.000216 0.000228 0.000258 df C 30.222947 29.473239 7.938997 0.000365 0.000915 -0.000037 df C 31.422296 27.787630 18.868914 0.000765 0.000093 0.000239 df C 21.780045 22.276000 23.486274 0.000667 -0.000628 -0.000463 df C 32.465203 20.598070 19.932178 0.000020 -0.000108 -0.000664 df C 28.450309 9.293222 19.656286 -0.000342 0.000986 0.000217 df C 27.926116 8.564855 6.612780 0.000240 -0.000276 -0.000130 df C 32.401138 19.752118 6.901599 0.000161 -0.000054 -0.000164 df C 18.837577 14.418149 3.060569 0.001021 -0.000127 0.000825 df C 22.417749 3.938846 7.740576 0.000447 -0.000116 -0.000160 df C 20.356389 3.552516 18.675685 0.000188 0.000474 -0.000221 df C 20.292245 14.585045 23.464656 -0.000367 -0.000164 -0.000373 df H 4.757384 14.713509 5.393250 -0.000326 -0.000093 0.000035 df H 6.879984 17.373843 5.370002 -0.000140 -0.000047 -0.000022 df H 3.998524 17.503558 7.148731 0.000111 0.000341 0.000015 df H 12.129178 6.506518 8.602176 0.000481 0.000249 -0.000270 df H 14.611414 5.684594 6.450253 -0.000427 0.000593 0.000269 df H 11.499440 6.395787 5.264147 -0.000029 0.000261 0.000126 df H 4.941206 14.015355 20.791834 0.000512 -0.000038 -0.000234 df H 5.258699 14.749979 17.489903 -0.000015 0.000426 0.000395 df H 4.870414 17.251543 19.735904 0.000340 -0.000581 -0.000073 df H 14.504448 4.526414 19.145242 0.000045 -0.000235 -0.000189 df H 11.929272 5.766164 20.952283 -0.000176 -0.000504 0.000395 df H 14.937545 7.354505 20.967505 -0.000041 -0.000168 0.000286 df H 4.596656 25.071199 20.662075 -0.000250 -0.000488 0.000114 df H 2.895374 25.279298 17.729805 -0.000033 -0.000083 -0.000037 df H 5.777376 27.019473 18.138933 0.000028 -0.000370 0.000005 df H 3.730263 21.404003 8.035057 0.000036 0.000357 -0.000179 df H 4.176225 23.606232 5.486353 -0.000132 0.000266 0.000083 df H 2.687912 24.612359 8.364041 0.000177 -0.000185 -0.000376 df H 13.920538 22.104496 1.611595 -0.000399 0.000311 -0.000236 df H 16.686534 20.220655 2.193221 0.000577 -0.000256 0.000054 df H 15.965780 22.841484 4.215114 0.000527 0.000579 0.000216 df H 16.175399 19.423324 24.227809 0.000212 -0.000246 0.000007 df H 13.765704 18.028994 22.302729 0.000071 -0.000405 0.000240 df H 12.906250 20.037392 24.901377 -0.000144 0.000476 -0.000167 df H 10.952645 28.002144 21.120884 -0.000127 0.000013 0.000315 df H 8.666565 29.775658 19.355657 -0.000402 -0.000014 -0.000039 df H 11.070703 31.399128 21.106458 0.000295 0.000337 0.000100 df H 22.035628 32.736053 17.789243 0.000128 -0.000366 0.000030 df H 24.490060 31.697006 19.874390 -0.000484 -0.000223 -0.000135 df H 21.742907 33.270607 21.133777 -0.000178 -0.000237 -0.000218 df H 22.320302 33.215351 5.408822 -0.000056 0.000561 -0.000139 df H 23.558375 30.044627 5.448070 0.000094 -0.000209 -0.000307 df H 25.115158 32.509300 7.176039 0.000147 0.000045 -0.000181 df H 9.612206 29.185980 6.315524 0.000421 0.000111 -0.000106 df H 11.824117 31.522392 5.199663 0.000276 -0.000082 0.000333 df H 11.472962 30.949211 8.527516 0.000077 -0.000399 -0.000254 df H 24.064814 21.822802 1.505849 -0.000175 -0.000434 0.000356 df H 21.225672 20.178331 2.359934 0.000400 -0.000192 -0.000049 df H 24.052844 19.724975 4.161895 -0.000404 0.000639 -0.000750 df H 30.414923 29.412971 5.877277 0.000181 -0.000311 0.000610 df H 32.021481 30.037388 8.799956 -0.000399 -0.000155 -0.000213 df H 28.735873 30.796385 8.489773 0.000691 -0.000161 -0.000065 df H 32.386967 29.423625 18.039965 0.000003 -0.000296 0.000390 df H 32.423373 26.050130 18.379343 -0.000249 0.000344 0.000369 df H 31.317621 28.001886 20.927148 -0.000168 0.000230 -0.000474 df H 20.695000 20.750880 24.381380 -0.000213 -0.000771 -0.000014 df H 20.511821 23.474142 22.370202 -0.000745 0.000502 -0.000010 df H 22.727396 23.413377 24.939859 0.000395 0.000381 0.000141 df H 33.579374 22.216606 19.268511 0.000277 0.000180 -0.000283 df H 33.671634 19.370759 21.091447 0.000221 0.000190 0.000316 df H 30.843807 21.256045 21.040669 -0.000062 -0.000328 0.000260 df H 29.448046 9.352278 17.843405 0.000188 0.000517 -0.000234 df H 27.186947 7.649268 19.714415 -0.000200 -0.000003 -0.000019 df H 29.811334 9.214612 21.219929 0.000255 -0.000295 0.000059 df H 27.603800 6.624085 7.261877 0.000091 0.000155 -0.000120 df H 29.678970 8.628735 5.507594 -0.000106 -0.000750 -0.000194 df H 26.326361 9.194766 5.461137 0.000448 -0.000112 0.000308 df H 32.511260 21.805038 6.647136 -0.000434 -0.000624 0.000188 df H 33.505100 18.777958 5.442651 -0.000399 -0.000185 0.000123 df H 33.084764 19.244022 8.784938 -0.000504 0.000360 -0.000342 df H 18.756718 12.885128 1.664685 0.000120 -0.000651 -0.000176 df H 19.075127 16.237054 2.092760 0.000015 0.000255 0.000059 df H 17.098718 14.448822 4.183070 -0.000706 0.000416 0.000009 df H 22.344834 3.944889 5.669928 0.000039 -0.000043 0.000202 df H 21.971046 2.045678 8.456791 -0.000176 0.000263 -0.000219 df H 24.292756 4.513648 8.388594 -0.000127 -0.000216 -0.000182 df H 20.392770 3.586231 20.747817 0.000107 0.000170 0.000131 df H 21.453729 1.935587 17.976181 0.000489 -0.000405 -0.000109 df H 18.409117 3.433236 17.994975 0.000138 -0.000103 -0.000156 df H 22.068438 14.865220 22.440405 0.000311 -0.000163 0.000276 df H 20.583801 13.258693 25.033259 0.000085 -0.000164 0.000269 df H 19.618694 16.402253 24.202640 -0.000064 0.000304 0.000165 df binding energy -20.8248253Ha -566.67257eV -13068.036kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.7701300Ha Electrostatic = -2.3222146Ha Exchange-correlation = 7.3530911Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3914940Ha ===================== Total DFT-D energy = -18979.0072353Ha Total Energy Binding E Time Iter Ef -18979.007235Ha -20.8248253Ha 118.3m 15 Df binding energy extrapolated to T=0K -20.8248253 Ha -566.67257 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 127 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.899101 11.215313 9.379890 2 S 7.646181 11.935188 11.341661 3 Au 8.404544 9.843121 4.647561 4 S 7.044331 10.105667 2.644811 5 Au 9.538485 12.862462 7.020445 6 Au 11.542338 14.097734 8.628358 7 Au 7.241656 13.379735 5.417726 8 Au 7.763618 8.182703 6.993357 9 Au 5.675590 9.309293 8.567046 10 Au 8.474823 5.934186 5.376343 11 Au 12.341855 11.921493 7.055600 12 Au 14.484343 10.741186 8.248662 13 Au 11.653586 14.244416 5.818484 14 Au 14.304197 10.730631 5.440422 15 Au 7.205042 11.068921 7.007127 16 S 4.818678 8.277989 10.545542 17 S 15.384233 9.982620 3.440032 18 Au 12.710008 8.974567 7.026178 19 Au 11.588928 10.329233 9.387525 20 S 12.810805 10.987766 11.390539 21 Au 10.691223 11.516553 4.666682 22 S 11.604097 12.575930 2.669050 23 Au 12.770090 6.598428 8.589009 24 S 11.312337 16.503117 4.972440 25 S 11.083808 15.286475 10.657536 26 Au 10.477569 7.037053 7.007437 27 S 14.012557 6.413493 10.625419 28 Au 12.848923 6.468818 5.789095 29 S 14.982899 5.579165 4.996799 30 S 16.648708 9.965169 9.059341 31 Au 8.387551 5.730865 8.179502 32 S 6.643670 4.249328 9.009291 33 S 7.331794 5.373207 3.342413 34 S 7.339258 14.614633 3.367149 35 Au 9.476114 8.449291 9.358520 36 S 9.416322 7.042055 11.336974 37 Au 11.005187 8.705878 4.654035 38 S 11.459252 7.382982 2.660143 39 Au 7.094518 13.504181 8.220640 40 Au 5.530864 9.329341 5.758226 41 S 3.731871 7.912803 4.942598 42 S 6.691803 15.744355 9.077268 43 Au 5.738151 6.256245 9.810249 44 Au 5.530139 6.647396 4.125014 45 Au 8.882607 15.510314 9.884931 46 Au 9.325443 15.558580 4.163779 47 Au 15.327485 8.203221 9.870582 48 Au 15.193272 7.776683 4.198407 49 Au 11.028409 5.344343 3.769053 50 S 10.564803 3.229957 4.713614 51 Au 11.062378 3.491707 6.996572 52 Au 10.469293 5.250524 10.223919 53 S 11.600287 3.403700 9.281095 54 Au 13.566755 13.249020 3.788449 55 S 15.616242 13.890707 4.774766 56 Au 15.123204 14.166267 7.058029 57 Au 13.847367 12.794924 10.276160 58 S 14.905635 14.687048 9.342126 59 Au 5.452987 11.468455 3.733031 60 S 3.815826 12.901012 4.651798 61 Au 3.770823 12.351547 6.934804 62 Au 5.579923 11.937683 10.198722 63 S 3.429975 11.903871 9.216069 64 Au 10.017143 10.013625 7.010835 65 C 2.932296 8.613791 3.443703 66 C 6.832017 3.617806 3.554109 67 C 3.008286 8.135490 10.273629 68 C 7.195979 3.314623 10.490564 69 C 2.526138 13.375170 9.845937 70 C 2.185591 12.366604 3.992786 71 C 8.021936 11.277968 1.627447 72 C 7.564694 10.425899 12.381981 73 C 5.631078 15.719916 10.575933 74 C 11.878907 16.924507 10.409584 75 C 12.318638 16.814320 3.468192 76 C 6.057390 15.922543 3.517923 77 C 12.138529 11.160817 1.632121 78 C 15.993295 15.596566 4.201136 79 C 16.627963 14.704581 9.984999 80 C 11.525503 11.787952 12.428401 81 C 17.179846 10.900029 10.547654 82 C 15.055255 4.917761 10.401659 83 C 14.777864 4.532326 3.499333 84 C 17.145944 10.452371 3.652169 85 C 9.968416 7.629756 1.619583 86 C 11.862962 2.084347 4.096136 87 C 10.772137 1.879910 9.882747 88 C 10.738194 7.718073 12.416961 89 H 2.517499 7.786054 2.853985 90 H 3.640731 9.193842 2.841683 91 H 2.115928 9.262484 3.782946 92 H 6.418485 3.443101 4.552076 93 H 7.732027 3.008158 3.413327 94 H 6.085242 3.384505 2.785667 95 H 2.614774 7.416606 11.002564 96 H 2.782784 7.805353 9.255258 97 H 2.577312 9.129123 10.443791 98 H 7.675423 2.395275 10.131226 99 H 6.312699 3.051323 11.087471 100 H 7.904609 3.891836 11.095526 101 H 2.432445 13.267107 10.933899 102 H 1.532166 13.377229 9.382209 103 H 3.057256 14.298089 9.598710 104 H 1.973970 11.326511 4.251969 105 H 2.209963 12.491880 2.903253 106 H 1.422382 13.024299 4.426060 107 H 7.366431 11.697195 0.852820 108 H 8.830134 10.700310 1.160603 109 H 8.448727 12.087193 2.230542 110 H 8.559653 10.278380 12.820805 111 H 7.284497 9.540533 11.802096 112 H 6.829694 10.603331 13.177241 113 H 5.795890 14.818097 11.176690 114 H 4.586148 15.756600 10.242573 115 H 5.858364 16.615703 11.169057 116 H 11.660752 17.323173 9.413662 117 H 12.959582 16.773333 10.517074 118 H 11.505851 17.606047 11.183513 119 H 11.811395 17.576807 2.862226 120 H 12.466555 15.898932 2.882995 121 H 13.290369 17.203181 3.797396 122 H 5.086561 15.444555 3.342031 123 H 6.257053 16.680931 2.751543 124 H 6.071230 16.377617 4.512567 125 H 12.734551 11.548129 0.796861 126 H 11.232142 10.677913 1.248823 127 H 12.728217 10.438007 2.202380 128 H 16.094884 15.564674 3.110121 129 H 16.945038 15.895101 4.656736 130 H 15.206369 16.296745 4.492595 131 H 17.138445 15.570312 9.546338 132 H 17.157710 13.785135 9.725929 133 H 16.572571 14.817960 11.074170 134 H 10.951323 10.980893 12.902071 135 H 10.854388 12.421981 11.837801 136 H 12.026820 12.389825 13.197605 137 H 17.769440 11.756522 10.196457 138 H 17.818261 10.250564 11.161113 139 H 16.321840 11.248215 11.134243 140 H 15.583235 4.949012 9.442323 141 H 14.386713 4.047818 10.432419 142 H 15.775478 4.876163 11.229103 143 H 14.607302 3.505315 3.842820 144 H 15.705435 4.566130 2.914493 145 H 13.931310 4.865661 2.889909 146 H 17.204218 11.538729 3.517513 147 H 17.730135 9.936868 2.880127 148 H 17.507703 10.183498 4.648789 149 H 9.925628 6.818516 0.880914 150 H 10.094123 8.592279 1.107441 151 H 9.048252 7.645987 2.213586 152 H 11.824377 2.087545 3.000397 153 H 11.626577 1.082526 4.475141 154 H 12.855173 2.388520 4.439053 155 H 10.791389 1.897752 10.979272 156 H 11.352825 1.024268 9.512585 157 H 9.741685 1.816790 9.522531 158 H 11.678114 7.866336 11.874951 159 H 10.892478 7.016198 13.247030 160 H 10.381766 8.679699 12.807486 ---------------------------------------------------------------------- Energy is -20.824825254 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.579 4.544 Dihedral: 7 39 9 40 -6.595 -5.496 Dihedral: 40 9 31 10 6.033 5.258 Dihedral: 10 31 23 28 -6.645 -5.341 Dihedral: 28 23 12 14 5.817 4.829 Dihedral: 14 12 6 13 -6.586 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 127 -18979.0072353 -0.0000178 0.001021 0.017293 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.615747Ha -20.4333372Ha 1.44E-02 118.4m 1 Ef -18978.608973Ha -20.4265628Ha 1.12E-02 118.5m 2 Ef -18978.616625Ha -20.4342152Ha 2.46E-03 118.5m 3 Ef -18978.615936Ha -20.4335260Ha 1.20E-03 118.6m 4 Ef -18978.615828Ha -20.4334181Ha 8.13E-04 118.6m 5 Ef -18978.615792Ha -20.4333819Ha 5.65E-04 118.7m 6 Ef -18978.615788Ha -20.4333781Ha 9.11E-05 118.7m 7 Ef -18978.615809Ha -20.4333988Ha 3.76E-05 118.8m 8 Ef -18978.615813Ha -20.4334030Ha 1.90E-05 118.8m 9 Ef -18978.615815Ha -20.4334045Ha 1.06E-05 118.9m 10 Ef -18978.615815Ha -20.4334054Ha 6.25E-06 118.9m 11 Ef -18978.615816Ha -20.4334062Ha 2.55E-06 119.0m 12 Ef -18978.615817Ha -20.4334067Ha 1.17E-06 119.0m 13 Ef -18978.615817Ha -20.4334069Ha 7.09E-07 119.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16929Ha -4.607eV Energy of Lowest Unoccupied Molecular Orbital: -0.11351Ha -3.089eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.814722 21.192083 17.721223 0.000020 -0.000089 0.000323 df S 14.448309 22.545450 21.432650 -0.000039 0.000285 0.000242 df Au 15.881772 18.603578 8.780867 -0.000173 0.000288 0.000001 df S 13.316869 19.102853 4.994836 0.000362 -0.000154 -0.000181 df Au 18.025195 24.304363 13.266394 -0.000576 0.000055 -0.000192 df Au 21.811438 26.642051 16.299583 0.003157 0.006489 0.000596 df Au 13.684707 25.287136 10.241230 -0.004481 0.004693 -0.000681 df Au 14.672435 15.467551 13.216803 -0.000341 0.000200 0.000864 df Au 10.725949 17.590824 16.188397 -0.006894 -0.001061 0.000629 df Au 16.011434 11.213896 10.165961 -0.001101 -0.007035 -0.000582 df Au 23.322784 22.527918 13.333149 0.000109 0.000338 0.000310 df Au 27.370173 20.297491 15.593158 -0.006868 -0.001957 0.000365 df Au 22.021461 26.919770 10.990641 -0.003158 -0.005938 -0.000150 df Au 27.035008 20.277771 10.284907 0.007074 0.002292 -0.000806 df Au 13.613319 20.919988 13.238937 0.000208 -0.000347 -0.000290 df S 9.105553 15.644240 19.926138 0.000266 0.000711 -0.000541 df S 29.073629 18.866994 6.503517 -0.000103 0.000180 0.000336 df Au 24.017444 16.958592 13.276102 0.000356 -0.000014 -0.000138 df Au 21.898697 19.519517 17.744447 -0.000364 0.000097 0.000287 df S 24.204101 20.768104 21.530533 -0.000332 -0.000336 0.000750 df Au 20.203440 21.764278 8.819500 -0.000289 -0.000036 0.000201 df S 21.934645 23.760812 5.044915 0.000792 -0.000427 -0.000439 df Au 24.135300 12.466916 16.224880 0.004470 -0.006458 0.000266 df S 21.376928 31.189159 9.393356 0.000226 0.000174 0.000305 df S 20.949624 28.885401 20.135959 0.000100 -0.000498 0.000329 df Au 19.800670 13.297176 13.240245 -0.000149 0.000413 -0.000050 df S 26.477478 12.119019 20.078746 -0.000864 0.000056 -0.000127 df Au 24.285751 12.223130 10.937075 -0.003884 0.005886 -0.000042 df S 28.317813 10.541651 9.437742 -0.000034 -0.000460 0.000474 df S 31.461659 18.830400 17.125105 0.000449 0.000264 -0.000128 df Au 15.848326 10.831144 15.460601 0.001299 0.006539 0.000039 df S 12.554744 8.029307 17.028375 -0.000270 -0.000172 0.000032 df S 13.857214 10.149175 6.317034 0.000154 -0.000148 -0.000225 df S 13.867692 27.615599 6.365323 0.000433 -0.000385 0.000472 df Au 17.908610 15.965811 17.687698 -0.000159 0.000045 0.000268 df S 17.798650 13.306130 21.427415 -0.000333 0.000103 -0.000664 df Au 20.798619 16.448689 8.790140 0.000479 -0.000353 -0.000347 df S 21.648698 13.950607 5.022657 -0.000365 0.000772 0.000054 df Au 13.409288 25.520796 15.540681 0.004834 -0.004819 0.000319 df Au 10.451259 17.628092 10.878139 0.006907 0.000494 -0.000468 df S 7.052341 14.948448 9.335664 -0.000259 0.000062 0.000586 df S 12.644901 29.755629 17.158177 -0.000520 0.000102 -0.000193 df Au 10.844518 11.823698 18.536610 0.000121 0.000122 0.000046 df Au 10.452839 12.560348 7.792840 0.000056 0.000304 -0.000179 df Au 16.788375 29.308977 18.678045 0.000128 -0.000465 0.000064 df Au 17.621380 29.399522 7.868360 -0.000113 -0.000557 -0.000037 df Au 28.961738 15.502132 18.656428 -0.000006 0.000185 -0.000153 df Au 28.712866 14.697607 7.934058 0.000018 0.000307 -0.000206 df Au 20.842263 10.096061 7.120824 -0.000247 -0.000410 0.000122 df S 19.965935 6.102381 8.906688 -0.000188 0.000207 0.000074 df Au 20.904353 6.598778 13.222493 -0.000039 0.000109 0.000168 df Au 19.784114 9.920326 19.322589 0.000023 0.000625 0.000156 df S 21.918724 6.428570 17.539730 -0.000407 -0.000438 0.000302 df Au 25.640920 25.041538 7.156138 -0.000303 0.000413 -0.000065 df S 29.510762 26.251771 9.023361 -0.000419 -0.000375 -0.000407 df Au 28.575733 26.769142 13.336904 -0.000205 -0.000103 -0.000728 df Au 26.171245 24.178026 19.421683 0.000792 0.000716 -0.000954 df S 28.165761 27.754721 17.655958 -0.000587 -0.000351 0.000700 df Au 10.302058 21.673156 7.051356 -0.000366 -0.000206 0.000290 df S 7.209063 24.380706 8.792508 -0.000219 -0.000201 0.000061 df Au 7.128357 23.339280 13.106836 0.000533 -0.000016 0.000239 df Au 10.541641 22.559729 19.274665 0.000128 0.000463 0.000113 df S 6.478243 22.497306 17.416350 0.000022 0.000319 -0.000279 df Au 18.931736 18.923067 13.249731 -0.000134 0.000528 -0.000316 df C 5.544992 16.276879 6.501829 -0.000177 0.000035 -0.000066 df C 12.910813 6.833414 6.717610 -0.000213 -0.000054 -0.000167 df C 5.685892 15.373285 19.409998 0.000103 -0.000150 0.000130 df C 13.598766 6.268048 19.832218 -0.000218 0.000089 -0.000206 df C 4.776471 25.280354 18.603583 -0.000393 0.000144 0.000157 df C 4.130448 23.366003 7.550045 -0.000398 -0.000042 -0.000209 df C 15.163677 21.324794 3.076419 -0.000135 -0.000288 0.000230 df C 14.292936 19.689250 23.396448 0.000085 -0.000298 0.000006 df C 10.644668 29.706113 19.994351 0.000184 0.000089 -0.000423 df C 22.448698 31.981984 19.668052 0.000003 0.000205 0.000020 df C 23.276591 31.772633 6.546137 -0.000565 -0.000253 0.000457 df C 11.446556 30.087320 6.648851 -0.000194 0.000230 -0.000124 df C 22.940448 21.081799 3.088366 -0.000301 0.000318 0.000140 df C 30.219058 29.476142 7.942048 0.000235 0.000362 0.000055 df C 31.422131 27.783605 18.866027 0.000294 0.000088 0.000069 df C 21.773173 22.287518 23.487150 0.000080 -0.000086 0.000030 df C 32.463590 20.596962 19.939254 -0.000105 -0.000215 -0.000506 df C 28.449364 9.290905 19.653054 -0.000042 0.000390 0.000012 df C 27.924662 8.568036 6.606033 0.000180 -0.000175 0.000040 df C 32.402103 19.753541 6.904992 0.000147 -0.000136 -0.000099 df C 18.827407 14.413914 3.058917 0.000384 -0.000273 0.000339 df C 22.422357 3.941531 7.742625 0.000083 0.000165 -0.000034 df C 20.348345 3.552228 18.673381 0.000235 0.000382 -0.000256 df C 20.301298 14.587548 23.463918 0.000062 0.000196 0.000054 df H 4.766357 14.713157 5.384138 -0.000242 0.000041 0.000156 df H 6.882223 17.377631 5.367483 -0.000313 -0.000084 -0.000042 df H 3.999090 17.498212 7.142002 0.000273 0.000223 -0.000080 df H 12.130314 6.505649 8.604457 0.000406 0.000357 -0.000213 df H 14.612103 5.681422 6.449863 -0.000214 0.000557 0.000157 df H 11.498019 6.390830 5.267177 -0.000099 0.000166 0.000099 df H 4.939803 14.013887 20.785187 0.000474 -0.000058 -0.000274 df H 5.262813 14.750664 17.484742 0.000055 0.000473 0.000474 df H 4.871284 17.251199 19.730334 0.000391 -0.000528 -0.000115 df H 14.498176 4.526454 19.155492 0.000068 -0.000184 -0.000228 df H 11.929745 5.779989 20.963750 -0.000106 -0.000410 0.000284 df H 14.944069 7.357730 20.968805 -0.000039 -0.000241 0.000210 df H 4.603031 25.082691 20.660563 -0.000218 -0.000422 0.000146 df H 2.896745 25.284982 17.730564 0.000048 -0.000063 -0.000051 df H 5.779906 27.022885 18.130284 -0.000038 -0.000377 0.000016 df H 3.729010 21.401125 8.043015 -0.000081 0.000234 -0.000256 df H 4.177454 23.595862 5.490075 -0.000098 0.000184 -0.000001 df H 2.686675 24.610371 8.364749 0.000106 -0.000130 -0.000292 df H 13.923034 22.121789 1.618412 -0.000252 0.000161 0.000041 df H 16.688603 20.234587 2.190232 0.000399 -0.000183 0.000201 df H 15.970676 22.847388 4.221583 0.000275 0.000152 -0.000002 df H 16.172049 19.410476 24.224561 -0.000234 -0.000184 -0.000185 df H 13.764529 18.018499 22.298697 0.000260 -0.000125 0.000399 df H 12.905167 20.026353 24.898512 0.000122 0.000544 -0.000386 df H 10.951259 27.995964 21.120958 -0.000260 0.000167 0.000159 df H 8.670210 29.780231 19.364820 -0.000343 -0.000224 -0.000132 df H 11.082148 31.392646 21.120826 0.000432 0.000255 0.000091 df H 22.035641 32.736752 17.787000 0.000185 -0.000348 0.000128 df H 24.491336 31.698540 19.869641 -0.000491 -0.000229 -0.000184 df H 21.742705 33.268594 21.130913 -0.000187 -0.000276 -0.000299 df H 22.311284 33.204505 5.396230 -0.000069 0.000463 -0.000008 df H 23.562425 30.038262 5.449508 0.000126 -0.000162 -0.000211 df H 25.109791 32.516560 7.165848 0.000093 -0.000011 -0.000169 df H 9.611277 29.183820 6.317332 0.000264 -0.000016 -0.000176 df H 11.823088 31.520903 5.200537 0.000267 -0.000003 0.000317 df H 11.475595 30.947270 8.528486 0.000222 -0.000424 -0.000221 df H 24.062072 21.816234 1.506597 -0.000030 -0.000064 0.000173 df H 21.223776 20.167498 2.370817 -0.000136 -0.000403 -0.000206 df H 24.059405 19.718670 4.168255 -0.000062 0.000255 -0.000275 df H 30.406975 29.420434 5.879025 0.000164 -0.000244 0.000348 df H 32.018759 30.042633 8.800905 -0.000214 -0.000020 -0.000081 df H 28.732477 30.799564 8.496678 0.000567 0.000088 -0.000037 df H 32.389538 29.420800 18.040338 0.000250 -0.000108 0.000314 df H 32.423259 26.046290 18.371106 0.000010 0.000085 0.000261 df H 31.320394 27.993407 20.925822 -0.000177 0.000276 -0.000168 df H 20.687836 20.764706 24.383397 -0.000054 -0.000553 -0.000238 df H 20.508124 23.478138 22.362871 -0.000346 -0.000005 0.000120 df H 22.719987 23.428478 24.936878 0.000337 0.000180 -0.000051 df H 33.588312 22.208759 19.275878 0.000315 0.000236 -0.000326 df H 33.660344 19.365807 21.104546 0.000256 0.000170 0.000287 df H 30.842173 21.266797 21.040874 -0.000052 -0.000201 0.000296 df H 29.447432 9.352023 17.841378 0.000021 0.000467 -0.000025 df H 27.185276 7.648925 19.708576 0.000028 0.000315 -0.000035 df H 29.807341 9.211365 21.218312 0.000043 -0.000246 -0.000060 df H 27.608048 6.625253 7.252235 0.000096 0.000141 -0.000136 df H 29.673872 8.636654 5.495509 -0.000157 -0.000734 -0.000204 df H 26.321238 9.195696 5.457926 0.000452 -0.000172 0.000189 df H 32.511149 21.806228 6.648977 -0.000513 -0.000666 0.000068 df H 33.507196 18.780568 5.446517 -0.000417 -0.000076 0.000197 df H 33.084376 19.244525 8.788354 -0.000574 0.000276 -0.000388 df H 18.743595 12.878623 1.667359 0.000189 -0.000458 0.000050 df H 19.063667 16.231903 2.090534 -0.000026 0.000123 0.000276 df H 17.095158 14.448734 4.188320 -0.000107 0.000506 -0.000129 df H 22.353058 3.948204 5.671079 0.000064 -0.000033 -0.000064 df H 21.975282 2.047260 8.457413 -0.000276 0.000111 -0.000123 df H 24.297650 4.516506 8.393377 0.000252 -0.000147 -0.000104 df H 20.381362 3.587138 20.745086 0.000210 0.000188 -0.000035 df H 21.447704 1.935837 17.978366 0.000435 -0.000109 0.000040 df H 18.402703 3.433819 17.987689 0.000105 -0.000063 -0.000200 df H 22.073864 14.866778 22.435633 -0.000059 -0.000164 0.000463 df H 20.595200 13.262355 25.031577 0.000007 0.000039 -0.000031 df H 19.630100 16.404651 24.200601 0.000157 -0.000036 0.000016 df binding energy -20.8248677Ha -566.67372eV -13068.063kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.7656429Ha Electrostatic = -2.3261338Ha Exchange-correlation = 7.3524474Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3914608Ha ===================== Total DFT-D energy = -18979.0072778Ha Total Energy Binding E Time Iter Ef -18979.007278Ha -20.8248677Ha 119.3m 15 Df binding energy extrapolated to T=0K -20.8248677 Ha -566.67372 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 128 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.897967 11.214367 9.377667 2 S 7.645716 11.930538 11.341670 3 Au 8.404272 9.844590 4.646635 4 S 7.046984 10.108795 2.643153 5 Au 9.538523 12.861315 7.020273 6 Au 11.542116 14.098366 8.625368 7 Au 7.241635 13.381376 5.419426 8 Au 7.764318 8.185075 6.994031 9 Au 5.675928 9.308663 8.566531 10 Au 8.472886 5.934138 5.379595 11 Au 12.341886 11.921261 7.055599 12 Au 14.483672 10.740970 8.251544 13 Au 11.653255 14.245329 5.815997 14 Au 14.306310 10.730534 5.442538 15 Au 7.203858 11.070381 7.005744 16 S 4.818451 8.278575 10.544458 17 S 15.385102 9.983983 3.441513 18 Au 12.709484 8.974100 7.025411 19 Au 11.588292 10.329284 9.389957 20 S 12.808259 10.990008 11.393467 21 Au 10.691200 11.517160 4.667078 22 S 11.607314 12.573680 2.669654 23 Au 12.771851 6.597208 8.585837 24 S 11.312183 16.504592 4.970750 25 S 11.086064 15.285496 10.655491 26 Au 10.478063 7.036563 7.006436 27 S 14.011278 6.413108 10.625215 28 Au 12.851466 6.468202 5.787651 29 S 14.985141 5.578402 4.994238 30 S 16.648793 9.964619 9.062215 31 Au 8.386573 5.731595 8.181398 32 S 6.643685 4.248926 9.011028 33 S 7.332922 5.370712 3.342831 34 S 7.338467 14.613545 3.368384 35 Au 9.476828 8.448743 9.359927 36 S 9.418640 7.041301 11.338900 37 Au 11.006155 8.704271 4.651542 38 S 11.455997 7.382343 2.657876 39 Au 7.095890 13.505023 8.223774 40 Au 5.530568 9.328384 5.756463 41 S 3.731938 7.910378 4.940220 42 S 6.691393 15.746001 9.079716 43 Au 5.738672 6.256831 9.809152 44 Au 5.531404 6.646650 4.123793 45 Au 8.884026 15.509643 9.883996 46 Au 9.324833 15.557557 4.163757 47 Au 15.325892 8.203375 9.872556 48 Au 15.194194 7.777639 4.198523 49 Au 11.029251 5.342606 3.768178 50 S 10.565518 3.229241 4.713216 51 Au 11.062107 3.491923 6.997042 52 Au 10.469302 5.249611 10.225074 53 S 11.598889 3.401853 9.281625 54 Au 13.568591 13.251411 3.786865 55 S 15.616422 13.891839 4.774957 56 Au 15.121627 14.165620 7.057586 57 Au 13.849226 12.794460 10.277512 58 S 14.904679 14.687166 9.343131 59 Au 5.451614 11.468940 3.731417 60 S 3.814872 12.901714 4.652795 61 Au 3.772164 12.350615 6.935839 62 Au 5.578396 11.938094 10.199714 63 S 3.428138 11.905062 9.216335 64 Au 10.018243 10.013656 7.011456 65 C 2.934283 8.613354 3.440620 66 C 6.832108 3.616087 3.554806 67 C 3.008844 8.135192 10.271329 68 C 7.196157 3.316908 10.494758 69 C 2.527600 13.377787 9.844592 70 C 2.185739 12.364756 3.995312 71 C 8.024272 11.284595 1.627971 72 C 7.563496 10.419102 12.380867 73 C 5.632916 15.719798 10.580555 74 C 11.879339 16.924137 10.407885 75 C 12.317441 16.813353 3.464066 76 C 6.057256 15.921524 3.518421 77 C 12.139562 11.156007 1.634293 78 C 15.991237 15.598102 4.202751 79 C 16.627876 14.702451 9.983471 80 C 11.521867 11.794047 12.428864 81 C 17.178992 10.899443 10.551399 82 C 15.054755 4.916535 10.399948 83 C 14.777095 4.534010 3.495762 84 C 17.146455 10.453124 3.653964 85 C 9.963035 7.627515 1.618709 86 C 11.865401 2.085768 4.097221 87 C 10.767880 1.879758 9.881528 88 C 10.742984 7.719398 12.416571 89 H 2.522248 7.785867 2.849163 90 H 3.641916 9.195846 2.840350 91 H 2.116227 9.259655 3.779384 92 H 6.419086 3.442641 4.553283 93 H 7.732392 3.006479 3.413120 94 H 6.084489 3.381882 2.787270 95 H 2.614031 7.415830 10.999047 96 H 2.784961 7.805715 9.252527 97 H 2.577773 9.128941 10.440843 98 H 7.672104 2.395296 10.136650 99 H 6.312949 3.058639 11.093539 100 H 7.908061 3.893543 11.096214 101 H 2.435819 13.273189 10.933099 102 H 1.532892 13.380236 9.382611 103 H 3.058594 14.299895 9.594133 104 H 1.973307 11.324988 4.256180 105 H 2.210613 12.486392 2.905222 106 H 1.421727 13.023248 4.426435 107 H 7.367752 11.706347 0.856426 108 H 8.831228 10.707682 1.159021 109 H 8.451318 12.090317 2.233965 110 H 8.557880 10.271581 12.819086 111 H 7.283875 9.534979 11.799962 112 H 6.829120 10.597489 13.175725 113 H 5.795157 14.814826 11.176730 114 H 4.588078 15.759020 10.247422 115 H 5.864420 16.612273 11.176660 116 H 11.660759 17.323543 9.412475 117 H 12.960257 16.774145 10.514561 118 H 11.505744 17.604982 11.181998 119 H 11.806623 17.571067 2.855562 120 H 12.468698 15.895564 2.883756 121 H 13.287529 17.207023 3.792004 122 H 5.086069 15.443412 3.342988 123 H 6.256509 16.680144 2.752006 124 H 6.072623 16.376590 4.513080 125 H 12.733100 11.544654 0.797257 126 H 11.231138 10.672181 1.254582 127 H 12.731689 10.434671 2.205745 128 H 16.090678 15.568623 3.111046 129 H 16.943598 15.897877 4.657238 130 H 15.204572 16.298427 4.496248 131 H 17.139805 15.568817 9.546536 132 H 17.157650 13.783103 9.721571 133 H 16.574039 14.813473 11.073468 134 H 10.947531 10.988209 12.903138 135 H 10.852432 12.424096 11.833921 136 H 12.022899 12.397817 13.196028 137 H 17.774169 11.752369 10.200356 138 H 17.812287 10.247944 11.168045 139 H 16.320975 11.253905 11.134351 140 H 15.582910 4.948878 9.441250 141 H 14.385829 4.047637 10.429329 142 H 15.773366 4.874444 11.228247 143 H 14.609550 3.505933 3.837717 144 H 15.702737 4.570320 2.908098 145 H 13.928599 4.866153 2.888210 146 H 17.204159 11.539359 3.518487 147 H 17.731245 9.938248 2.882173 148 H 17.507498 10.183764 4.650596 149 H 9.918683 6.815074 0.882328 150 H 10.088058 8.589553 1.106263 151 H 9.046368 7.645941 2.216363 152 H 11.828729 2.089299 3.001006 153 H 11.628819 1.083363 4.475470 154 H 12.857763 2.390032 4.441584 155 H 10.785352 1.898232 10.977827 156 H 11.349636 1.024401 9.513741 157 H 9.738291 1.817099 9.518675 158 H 11.680986 7.867160 11.872426 159 H 10.898511 7.018136 13.246140 160 H 10.387802 8.680967 12.806407 ---------------------------------------------------------------------- Energy is -20.824867725 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.564 4.544 Dihedral: 7 39 9 40 -6.570 -5.496 Dihedral: 40 9 31 10 6.023 5.258 Dihedral: 10 31 23 28 -6.628 -5.341 Dihedral: 28 23 12 14 5.776 4.829 Dihedral: 14 12 6 13 -6.543 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 128 -18979.0072778 -0.0000425 0.001019 0.016395 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.615841Ha -20.4334308Ha 1.44E-02 119.4m 1 Ef -18978.609076Ha -20.4266664Ha 1.12E-02 119.4m 2 Ef -18978.616725Ha -20.4343154Ha 2.46E-03 119.5m 3 Ef -18978.616039Ha -20.4336289Ha 1.20E-03 119.5m 4 Ef -18978.615930Ha -20.4335203Ha 8.15E-04 119.6m 5 Ef -18978.615894Ha -20.4334838Ha 5.67E-04 119.6m 6 Ef -18978.615889Ha -20.4334794Ha 9.11E-05 119.7m 7 Ef -18978.615910Ha -20.4335002Ha 3.76E-05 119.7m 8 Ef -18978.615915Ha -20.4335045Ha 1.89E-05 119.8m 9 Ef -18978.615916Ha -20.4335060Ha 1.06E-05 119.8m 10 Ef -18978.615917Ha -20.4335068Ha 6.22E-06 119.9m 11 Ef -18978.615918Ha -20.4335077Ha 2.54E-06 119.9m 12 Ef -18978.615918Ha -20.4335082Ha 1.16E-06 120.0m 13 Ef -18978.615918Ha -20.4335084Ha 6.99E-07 120.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16925Ha -4.605eV Energy of Lowest Unoccupied Molecular Orbital: -0.11354Ha -3.090eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.812036 21.190503 17.717194 0.000042 -0.000067 0.000153 df S 14.446808 22.536232 21.432962 0.000008 0.000297 0.000163 df Au 15.882153 18.606960 8.779073 -0.000274 0.000329 -0.000163 df S 13.321327 19.109916 4.992226 0.000414 -0.000254 -0.000045 df Au 18.026124 24.302023 13.266408 -0.000481 -0.000041 -0.000154 df Au 21.810906 26.642885 16.294775 0.003084 0.006472 0.000552 df Au 13.684768 25.289086 10.244032 -0.004469 0.004667 -0.000710 df Au 14.673938 15.470871 13.216885 -0.000367 0.000289 0.000865 df Au 10.727707 17.591105 16.187009 -0.006807 -0.001061 0.000584 df Au 16.008232 11.214496 10.171200 -0.001062 -0.006912 -0.000316 df Au 23.322883 22.527095 13.332933 0.000050 0.000296 0.000298 df Au 27.369681 20.297180 15.598166 -0.006714 -0.001890 0.000509 df Au 22.020965 26.920371 10.986165 -0.003134 -0.005812 -0.000239 df Au 27.037663 20.277827 10.288849 0.007081 0.002302 -0.000776 df Au 13.610838 20.922654 13.236886 0.000254 -0.000220 -0.000272 df S 9.104873 15.643936 19.924909 0.000093 0.000663 -0.000518 df S 29.074918 18.868342 6.505682 -0.000012 0.000193 0.000289 df Au 24.016462 16.957903 13.275101 0.000279 -0.000101 -0.000164 df Au 21.897794 19.520127 17.747991 -0.000405 0.000068 0.000387 df S 24.199326 20.773679 21.534242 -0.000208 -0.000204 0.000425 df Au 20.205168 21.765904 8.819966 -0.000280 0.000111 0.000129 df S 21.939858 23.756972 5.045491 0.000848 -0.000263 -0.000228 df Au 24.137386 12.465320 16.219764 0.004409 -0.006433 -0.000012 df S 21.376707 31.190960 9.389695 0.000062 0.000214 0.000498 df S 20.952580 28.884655 20.132257 0.000202 -0.000396 0.000309 df Au 19.801790 13.295683 13.238513 -0.000109 0.000413 -0.000073 df S 26.477039 12.118571 20.078239 -0.000726 0.000359 0.000082 df Au 24.289681 12.222444 10.933882 -0.003729 0.005798 -0.000074 df S 28.321038 10.540786 9.432444 0.000092 -0.000437 0.000367 df S 31.461242 18.829496 17.130231 0.000424 0.000073 -0.000283 df Au 15.847134 10.831448 15.464322 0.001114 0.006291 0.000145 df S 12.555648 8.028892 17.031859 -0.000315 0.000001 -0.000078 df S 13.858622 10.145583 6.318062 0.000041 -0.000290 -0.000278 df S 13.866205 27.614618 6.366612 0.000217 -0.000249 0.000505 df Au 17.910674 15.964554 17.689589 -0.000125 0.000177 0.000266 df S 17.804463 13.304986 21.432075 -0.000329 -0.000076 -0.000571 df Au 20.798747 16.447079 8.786181 0.000579 -0.000473 -0.000525 df S 21.642356 13.948420 5.018587 -0.000355 0.000719 0.000253 df Au 13.410311 25.522099 15.545952 0.004748 -0.004716 0.000471 df Au 10.449330 17.626342 10.875426 0.006729 0.000418 -0.000578 df S 7.052939 14.944662 9.330658 -0.000234 -0.000155 0.000549 df S 12.644788 29.757435 17.162924 -0.000443 0.000138 -0.000294 df Au 10.845194 11.824089 18.535533 0.000149 0.000059 -0.000007 df Au 10.454654 12.558750 7.790789 0.000004 0.000376 -0.000136 df Au 16.790192 29.308450 18.676732 0.000123 -0.000453 -0.000007 df Au 17.620730 29.398782 7.868124 -0.000116 -0.000557 -0.000016 df Au 28.959741 15.502239 18.659800 -0.000082 0.000160 -0.000112 df Au 28.714403 14.698179 7.934002 0.000011 0.000260 -0.000127 df Au 20.843197 10.094051 7.119225 -0.000112 -0.000469 0.000111 df S 19.968165 6.100765 8.905784 -0.000141 0.000021 -0.000068 df Au 20.904290 6.598113 13.222739 -0.000011 0.000114 0.000257 df Au 19.784691 9.918145 19.324372 -0.000051 0.000528 0.000134 df S 21.916364 6.425893 17.540004 -0.000328 -0.000448 0.000274 df Au 25.644887 25.043895 7.153335 -0.000252 0.000578 -0.000144 df S 29.511407 26.255017 9.024170 -0.000392 -0.000235 -0.000330 df Au 28.574357 26.769210 13.337077 -0.000180 -0.000144 -0.000791 df Au 26.172261 24.177073 19.425078 0.000807 0.000383 -0.000802 df S 28.165902 27.754906 17.656494 -0.000509 -0.000120 0.000673 df Au 10.301146 21.675149 7.048485 -0.000440 -0.000270 0.000172 df S 7.207236 24.381343 8.793817 -0.000456 0.000000 0.000044 df Au 7.128777 23.338497 13.108077 0.000525 -0.000053 0.000308 df Au 10.538757 22.558632 19.276394 0.000059 0.000578 0.000120 df S 6.475386 22.499620 17.417074 -0.000214 0.000480 -0.000316 df Au 18.933783 18.922140 13.251100 -0.000057 0.000567 -0.000090 df C 5.548503 16.276427 6.496720 -0.000165 0.000137 -0.000085 df C 12.911113 6.830876 6.718956 -0.000223 0.000225 -0.000174 df C 5.686580 15.372864 19.406002 0.000345 -0.000208 0.000184 df C 13.599435 6.271372 19.839758 -0.000178 -0.000100 0.000176 df C 4.779609 25.285265 18.601125 -0.000166 -0.000216 0.000083 df C 4.130593 23.362267 7.554213 0.000045 0.000061 -0.000039 df C 15.168722 21.336776 3.076879 0.000267 0.000355 -0.000145 df C 14.291061 19.677428 23.395150 0.000074 -0.000707 0.000320 df C 10.647510 29.705508 20.002924 -0.000011 0.000246 0.000026 df C 22.449128 31.981182 19.665205 -0.000179 -0.000050 0.000018 df C 23.275391 31.771196 6.538381 -0.000244 -0.000059 -0.000082 df C 11.446812 30.085607 6.649645 0.000126 -0.000014 -0.000118 df C 22.942760 21.072537 3.091357 -0.000316 0.000208 -0.000060 df C 30.214958 29.479132 7.944670 0.000047 -0.000303 0.000148 df C 31.422430 27.779423 18.863469 -0.000239 0.000054 -0.000089 df C 21.766056 22.297855 23.487977 -0.000488 0.000381 0.000485 df C 32.462325 20.596591 19.946140 -0.000094 -0.000148 -0.000168 df C 28.448648 9.288576 19.650239 0.000180 -0.000137 -0.000173 df C 27.922976 8.570640 6.599721 0.000140 -0.000056 0.000239 df C 32.402543 19.754808 6.907993 -0.000097 -0.000238 -0.000048 df C 18.817051 14.411162 3.056884 -0.000314 -0.000292 -0.000210 df C 22.427043 3.943412 7.744553 -0.000238 0.000370 0.000074 df C 20.340590 3.551290 18.671608 0.000197 0.000079 -0.000184 df C 20.309993 14.590134 23.463992 0.000313 0.000396 0.000362 df H 4.774346 14.712994 5.376231 -0.000180 0.000128 0.000260 df H 6.884848 17.380905 5.365231 -0.000389 -0.000116 -0.000070 df H 3.999381 17.493634 7.136202 0.000325 0.000153 -0.000132 df H 12.131079 6.504598 8.606747 0.000268 0.000425 -0.000074 df H 14.612459 5.677881 6.448696 0.000056 0.000410 0.000018 df H 11.496373 6.387015 5.270106 -0.000213 0.000055 0.000022 df H 4.938219 14.012186 20.779285 0.000409 -0.000157 -0.000203 df H 5.266341 14.751009 17.479506 0.000099 0.000414 0.000363 df H 4.871462 17.251215 19.726529 0.000340 -0.000315 -0.000068 df H 14.492197 4.525952 19.165168 0.000027 -0.000070 -0.000234 df H 11.930329 5.792568 20.973928 0.000013 -0.000311 0.000123 df H 14.950129 7.360357 20.969940 -0.000082 -0.000300 0.000091 df H 4.608518 25.093671 20.658899 -0.000196 -0.000342 0.000147 df H 2.898529 25.290465 17.730868 0.000064 -0.000047 -0.000074 df H 5.782106 27.027290 18.123321 -0.000109 -0.000310 0.000052 df H 3.727114 21.397754 8.049802 -0.000227 0.000043 -0.000309 df H 4.177823 23.586357 5.493169 -0.000068 0.000119 -0.000132 df H 2.685572 24.608153 8.365931 -0.000019 -0.000023 -0.000169 df H 13.926870 22.138184 1.624312 -0.000028 -0.000044 0.000363 df H 16.690146 20.246754 2.186819 0.000141 -0.000066 0.000351 df H 15.976965 22.852694 4.226883 0.000004 -0.000283 -0.000231 df H 16.169871 19.399087 24.221857 -0.000508 -0.000120 -0.000301 df H 13.763379 18.008593 22.295473 0.000369 0.000066 0.000469 df H 12.904463 20.014598 24.897420 0.000291 0.000559 -0.000497 df H 10.950265 27.989985 21.121242 -0.000318 0.000320 -0.000011 df H 8.673691 29.785354 19.373581 -0.000190 -0.000340 -0.000172 df H 11.091961 31.386345 21.133681 0.000471 0.000072 -0.000025 df H 22.035421 32.737345 17.784695 0.000174 -0.000302 0.000112 df H 24.492587 31.700000 19.866414 -0.000348 -0.000234 -0.000173 df H 21.742402 33.267484 21.128309 -0.000217 -0.000220 -0.000278 df H 22.303140 33.193945 5.384570 -0.000044 0.000243 0.000188 df H 23.566065 30.032691 5.450707 0.000071 -0.000043 -0.000070 df H 25.104983 32.523497 7.156781 -0.000057 -0.000089 -0.000147 df H 9.610704 29.182130 6.318148 0.000072 -0.000149 -0.000257 df H 11.822431 31.519930 5.201122 0.000274 0.000119 0.000221 df H 11.477036 30.945961 8.529512 0.000306 -0.000381 -0.000093 df H 24.058761 21.809132 1.505523 0.000081 0.000260 -0.000036 df H 21.222208 20.157117 2.381477 -0.000532 -0.000503 -0.000294 df H 24.066233 19.712321 4.173316 0.000236 -0.000103 0.000148 df H 30.399932 29.428181 5.880270 0.000160 -0.000158 0.000025 df H 32.015903 30.047120 8.802362 0.000048 0.000068 0.000099 df H 28.728614 30.803081 8.502532 0.000377 0.000357 0.000007 df H 32.391708 29.417680 18.039852 0.000421 0.000081 0.000189 df H 32.424072 26.042386 18.364310 0.000244 -0.000147 0.000174 df H 31.323531 27.985491 20.924770 -0.000163 0.000297 0.000157 df H 20.681676 20.777110 24.386159 0.000129 -0.000256 -0.000413 df H 20.503092 23.481372 22.357235 0.000057 -0.000467 0.000294 df H 22.711535 23.442226 24.934272 0.000191 -0.000056 -0.000261 df H 33.596154 22.201912 19.283083 0.000265 0.000177 -0.000309 df H 33.649784 19.361399 21.115997 0.000235 0.000187 0.000162 df H 30.840495 21.276847 21.040299 0.000018 -0.000117 0.000220 df H 29.447415 9.352067 17.839984 -0.000156 0.000458 0.000186 df H 27.183746 7.648353 19.702847 0.000214 0.000559 -0.000063 df H 29.803485 9.208709 21.217322 -0.000153 -0.000148 -0.000155 df H 27.611362 6.625858 7.243778 0.000071 0.000009 -0.000097 df H 29.669688 8.644278 5.485331 -0.000112 -0.000667 -0.000209 df H 26.316174 9.196483 5.454537 0.000365 -0.000173 0.000049 df H 32.511543 21.807816 6.649790 -0.000519 -0.000478 -0.000083 df H 33.509346 18.782262 5.450118 -0.000329 -0.000061 0.000150 df H 33.084385 19.245023 8.791821 -0.000535 0.000133 -0.000250 df H 18.730147 12.873835 1.669814 0.000255 -0.000177 0.000346 df H 19.053821 16.227380 2.087155 -0.000046 -0.000080 0.000444 df H 17.090758 14.449488 4.192359 0.000434 0.000512 -0.000271 df H 22.361283 3.951824 5.672382 0.000070 0.000014 -0.000244 df H 21.979668 2.048111 8.457631 -0.000336 0.000006 -0.000031 df H 24.302133 4.518368 8.398456 0.000507 -0.000100 -0.000040 df H 20.369669 3.588156 20.742745 0.000272 0.000208 -0.000234 df H 21.442136 1.935828 17.980836 0.000336 0.000210 0.000169 df H 18.396814 3.433181 17.980844 0.000116 -0.000053 -0.000208 df H 22.079575 14.869121 22.432191 -0.000331 -0.000138 0.000561 df H 20.605642 13.266560 25.031497 -0.000094 0.000193 -0.000266 df H 19.639896 16.407305 24.198782 0.000307 -0.000291 -0.000111 df binding energy -20.8249412Ha -566.67572eV -13068.109kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.7669590Ha Electrostatic = -2.3244180Ha Exchange-correlation = 7.3519463Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3914328Ha ===================== Total DFT-D energy = -18979.0073513Ha Total Energy Binding E Time Iter Ef -18979.007351Ha -20.8249412Ha 120.2m 15 Df binding energy extrapolated to T=0K -20.8249412 Ha -566.67572 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 129 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.896546 11.213531 9.375535 2 S 7.644922 11.925660 11.341835 3 Au 8.404474 9.846379 4.645685 4 S 7.049343 10.112532 2.641772 5 Au 9.539014 12.860077 7.020281 6 Au 11.541834 14.098807 8.622824 7 Au 7.241667 13.382408 5.420908 8 Au 7.765114 8.186832 6.994074 9 Au 5.676858 9.308812 8.565796 10 Au 8.471191 5.934456 5.382367 11 Au 12.341938 11.920825 7.055484 12 Au 14.483411 10.740805 8.254194 13 Au 11.652993 14.245647 5.813628 14 Au 14.307715 10.730564 5.444624 15 Au 7.202545 11.071792 7.004658 16 S 4.818091 8.278414 10.543808 17 S 15.385784 9.984697 3.442659 18 Au 12.708964 8.973736 7.024881 19 Au 11.587814 10.329607 9.391832 20 S 12.805732 10.992958 11.395430 21 Au 10.692115 11.518020 4.667325 22 S 11.610073 12.571648 2.669959 23 Au 12.772955 6.596363 8.583130 24 S 11.312066 16.505545 4.968813 25 S 11.087628 15.285101 10.653532 26 Au 10.478656 7.035772 7.005520 27 S 14.011045 6.412871 10.624946 28 Au 12.853546 6.467839 5.785961 29 S 14.986848 5.577944 4.991434 30 S 16.648572 9.964140 9.064928 31 Au 8.385942 5.731755 8.183367 32 S 6.644163 4.248707 9.012872 33 S 7.333667 5.368811 3.343374 34 S 7.337680 14.613026 3.369066 35 Au 9.477921 8.448078 9.360927 36 S 9.421716 7.040696 11.341366 37 Au 11.006223 8.703419 4.649447 38 S 11.452642 7.381186 2.655722 39 Au 7.096431 13.505713 8.226564 40 Au 5.529547 9.327458 5.755028 41 S 3.732255 7.908375 4.937571 42 S 6.691334 15.746957 9.082228 43 Au 5.739029 6.257038 9.808582 44 Au 5.532365 6.645804 4.122708 45 Au 8.884987 15.509364 9.883301 46 Au 9.324489 15.557166 4.163632 47 Au 15.324835 8.203432 9.874341 48 Au 15.195008 7.777941 4.198493 49 Au 11.029745 5.341542 3.767332 50 S 10.566698 3.228386 4.712738 51 Au 11.062074 3.491571 6.997172 52 Au 10.469608 5.248457 10.226017 53 S 11.597640 3.400436 9.281771 54 Au 13.570690 13.252659 3.785382 55 S 15.616764 13.893557 4.775385 56 Au 15.120899 14.165656 7.057677 57 Au 13.849764 12.793956 10.279309 58 S 14.904754 14.687264 9.343414 59 Au 5.451132 11.469995 3.729897 60 S 3.813905 12.902051 4.653487 61 Au 3.772386 12.350201 6.936495 62 Au 5.576870 11.937514 10.200628 63 S 3.426627 11.906286 9.216719 64 Au 10.019326 10.013165 7.012180 65 C 2.936141 8.613114 3.437916 66 C 6.832267 3.614744 3.555519 67 C 3.009209 8.134969 10.269214 68 C 7.196511 3.318667 10.498748 69 C 2.529260 13.380386 9.843292 70 C 2.185816 12.362779 3.997518 71 C 8.026942 11.290936 1.628214 72 C 7.562504 10.412847 12.380180 73 C 5.634420 15.719478 10.585091 74 C 11.879567 16.923713 10.406378 75 C 12.316807 16.812593 3.459962 76 C 6.057392 15.920617 3.518841 77 C 12.140786 11.151106 1.635876 78 C 15.989067 15.599685 4.204138 79 C 16.628034 14.700237 9.982118 80 C 11.518101 11.799517 12.429302 81 C 17.178323 10.899247 10.555043 82 C 15.054376 4.915303 10.398459 83 C 14.776202 4.535387 3.492422 84 C 17.146688 10.453794 3.655552 85 C 9.957554 7.626058 1.617633 86 C 11.867880 2.086764 4.098241 87 C 10.763777 1.879262 9.880590 88 C 10.747586 7.720766 12.416610 89 H 2.526475 7.785781 2.844979 90 H 3.643305 9.197579 2.839158 91 H 2.116381 9.257233 3.776316 92 H 6.419491 3.442085 4.554494 93 H 7.732581 3.004605 3.412503 94 H 6.083619 3.379863 2.788820 95 H 2.613193 7.414929 10.995924 96 H 2.786828 7.805898 9.249756 97 H 2.577867 9.128950 10.438829 98 H 7.668941 2.395031 10.141770 99 H 6.313258 3.065295 11.098925 100 H 7.911268 3.894933 11.096814 101 H 2.438723 13.278999 10.932219 102 H 1.533835 13.383138 9.382771 103 H 3.059759 14.302226 9.590448 104 H 1.972304 11.323204 4.259772 105 H 2.210809 12.481363 2.906860 106 H 1.421143 13.022074 4.427060 107 H 7.369782 11.715023 0.859549 108 H 8.832045 10.714121 1.157215 109 H 8.454646 12.093125 2.236770 110 H 8.556727 10.265555 12.817655 111 H 7.283266 9.529737 11.798256 112 H 6.828748 10.591269 13.175147 113 H 5.794631 14.811662 11.176880 114 H 4.589920 15.761730 10.252058 115 H 5.869613 16.608939 11.183462 116 H 11.660643 17.323857 9.411255 117 H 12.960919 16.774917 10.512853 118 H 11.505584 17.604395 11.180619 119 H 11.802314 17.565479 2.849392 120 H 12.470624 15.892616 2.884390 121 H 13.284985 17.210693 3.787206 122 H 5.085766 15.442518 3.343420 123 H 6.256161 16.679628 2.752315 124 H 6.073386 16.375897 4.513624 125 H 12.731348 11.540896 0.796688 126 H 11.230309 10.666687 1.260223 127 H 12.735302 10.431311 2.208424 128 H 16.086951 15.572723 3.111705 129 H 16.942086 15.900251 4.658009 130 H 15.202528 16.300289 4.499346 131 H 17.140954 15.567166 9.546279 132 H 17.158080 13.781037 9.717974 133 H 16.575699 14.809284 11.072911 134 H 10.944272 10.994773 12.904600 135 H 10.849769 12.425807 11.830939 136 H 12.018427 12.405092 13.194649 137 H 17.778319 11.748746 10.204168 138 H 17.806699 10.245611 11.174104 139 H 16.320087 11.259223 11.134047 140 H 15.582901 4.948900 9.440513 141 H 14.385019 4.047334 10.426298 142 H 15.771325 4.873039 11.227723 143 H 14.611303 3.506253 3.833242 144 H 15.700523 4.574355 2.902712 145 H 13.925920 4.866569 2.886417 146 H 17.204368 11.540199 3.518917 147 H 17.732382 9.939145 2.884078 148 H 17.507502 10.184028 4.652431 149 H 9.911567 6.812540 0.883627 150 H 10.082848 8.587160 1.104475 151 H 9.044039 7.646340 2.218501 152 H 11.833081 2.091215 3.001695 153 H 11.631140 1.083813 4.475585 154 H 12.860135 2.391017 4.444272 155 H 10.779165 1.898770 10.976588 156 H 11.346690 1.024396 9.515049 157 H 9.735175 1.816761 9.515053 158 H 11.684008 7.868400 11.870604 159 H 10.904036 7.020361 13.246098 160 H 10.392986 8.682372 12.805444 ---------------------------------------------------------------------- Energy is -20.824941204 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.552 4.544 Dihedral: 7 39 9 40 -6.585 -5.496 Dihedral: 40 9 31 10 6.053 5.258 Dihedral: 10 31 23 28 -6.632 -5.341 Dihedral: 28 23 12 14 5.761 4.829 Dihedral: 14 12 6 13 -6.513 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 129 -18979.0073513 -0.0000735 0.000865 0.020074 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.615878Ha -20.4334676Ha 1.44E-02 120.3m 1 Ef -18978.609173Ha -20.4267629Ha 1.12E-02 120.4m 2 Ef -18978.616820Ha -20.4344100Ha 2.46E-03 120.4m 3 Ef -18978.616140Ha -20.4337303Ha 1.21E-03 120.5m 4 Ef -18978.616030Ha -20.4336202Ha 8.20E-04 120.5m 5 Ef -18978.615993Ha -20.4335830Ha 5.67E-04 120.6m 6 Ef -18978.615988Ha -20.4335781Ha 9.11E-05 120.6m 7 Ef -18978.616009Ha -20.4335989Ha 3.76E-05 120.7m 8 Ef -18978.616013Ha -20.4336031Ha 1.89E-05 120.7m 9 Ef -18978.616015Ha -20.4336046Ha 1.05E-05 120.8m 10 Ef -18978.616016Ha -20.4336055Ha 6.20E-06 120.8m 11 Ef -18978.616016Ha -20.4336064Ha 2.53E-06 120.9m 12 Ef -18978.616017Ha -20.4336069Ha 1.15E-06 120.9m 13 Ef -18978.616017Ha -20.4336070Ha 6.91E-07 120.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16921Ha -4.604eV Energy of Lowest Unoccupied Molecular Orbital: -0.11359Ha -3.091eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.808891 21.188310 17.712856 0.000034 -0.000043 -0.000019 df S 14.444944 22.525094 21.433461 0.000049 0.000189 0.000108 df Au 15.883084 18.610520 8.777602 -0.000300 0.000346 -0.000290 df S 13.326270 19.119100 4.989597 0.000377 -0.000245 0.000094 df Au 18.027771 24.300222 13.266580 -0.000292 -0.000075 -0.000133 df Au 21.810300 26.643108 16.290136 0.002998 0.006430 0.000500 df Au 13.685184 25.290499 10.247379 -0.004469 0.004591 -0.000656 df Au 14.676124 15.473161 13.215596 -0.000330 0.000321 0.000820 df Au 10.730730 17.592682 16.184713 -0.006653 -0.000945 0.000375 df Au 16.004988 11.215745 10.175928 -0.001061 -0.006765 -0.000103 df Au 23.322980 22.525995 13.332683 -0.000026 0.000251 0.000251 df Au 27.369439 20.296663 15.603332 -0.006524 -0.001861 0.000629 df Au 22.020838 26.920003 10.981524 -0.003130 -0.005751 -0.000282 df Au 27.039245 20.277820 10.293468 0.007023 0.002327 -0.000645 df Au 13.608464 20.925183 13.235239 0.000267 -0.000085 -0.000191 df S 9.104394 15.643059 19.923618 -0.000043 0.000474 -0.000378 df S 29.075846 18.869119 6.508196 0.000033 0.000127 0.000163 df Au 24.015320 16.957310 13.274343 0.000175 -0.000151 -0.000181 df Au 21.897556 19.521267 17.750654 -0.000407 0.000053 0.000455 df S 24.193431 20.780841 21.537535 -0.000019 0.000079 -0.000007 df Au 20.208076 21.766966 8.820752 -0.000232 0.000229 0.000056 df S 21.944174 23.752355 5.045670 0.000673 -0.000046 0.000026 df Au 24.138456 12.464420 16.214618 0.004300 -0.006379 -0.000308 df S 21.376920 31.191753 9.384590 -0.000138 0.000211 0.000567 df S 20.954994 28.884185 20.128096 0.000233 -0.000245 0.000250 df Au 19.803135 13.293767 13.236632 -0.000051 0.000424 -0.000084 df S 26.477339 12.118056 20.077082 -0.000417 0.000592 0.000271 df Au 24.293011 12.222275 10.929666 -0.003611 0.005714 -0.000122 df S 28.323639 10.540144 9.425644 0.000245 -0.000285 0.000197 df S 31.459862 18.828910 17.136792 0.000307 -0.000156 -0.000392 df Au 15.846683 10.831726 15.468563 0.000932 0.006046 0.000262 df S 12.557802 8.028688 17.036534 -0.000326 0.000169 -0.000122 df S 13.860032 10.142454 6.319555 -0.000108 -0.000267 -0.000298 df S 13.864769 27.613610 6.367507 -0.000050 -0.000083 0.000409 df Au 17.913717 15.963065 17.690665 -0.000080 0.000341 0.000193 df S 17.812269 13.304729 21.437811 -0.000180 -0.000140 -0.000278 df Au 20.797846 16.446093 8.783038 0.000590 -0.000461 -0.000574 df S 21.634855 13.945297 5.013869 -0.000317 0.000449 0.000404 df Au 13.410427 25.522973 15.551223 0.004623 -0.004582 0.000622 df Au 10.447060 17.624540 10.872742 0.006492 0.000305 -0.000669 df S 7.054470 14.941500 9.324122 -0.000155 -0.000307 0.000391 df S 12.645125 29.757837 17.168904 -0.000242 0.000107 -0.000353 df Au 10.846307 11.824660 18.534885 0.000158 0.000038 -0.000041 df Au 10.456796 12.556811 7.788658 -0.000015 0.000407 -0.000079 df Au 16.791711 29.307769 18.675840 0.000068 -0.000435 -0.000096 df Au 17.620470 29.398270 7.867889 -0.000022 -0.000484 0.000066 df Au 28.957450 15.502623 18.663795 -0.000171 0.000144 -0.000076 df Au 28.715672 14.698095 7.934003 -0.000011 0.000106 0.000006 df Au 20.843602 10.092973 7.117221 0.000031 -0.000354 0.000044 df S 19.971666 6.099261 8.904997 -0.000049 -0.000142 -0.000141 df Au 20.904169 6.597429 13.222652 0.000001 0.000109 0.000308 df Au 19.785604 9.915665 19.326418 -0.000085 0.000323 0.000056 df S 21.913310 6.423770 17.539949 -0.000202 -0.000239 0.000186 df Au 25.649272 25.044975 7.150286 -0.000141 0.000673 -0.000219 df S 29.511865 26.259759 9.025222 -0.000345 -0.000012 -0.000227 df Au 28.573269 26.769707 13.338059 -0.000185 -0.000148 -0.000665 df Au 26.171103 24.176182 19.429839 0.000606 -0.000192 -0.000444 df S 28.167337 27.754492 17.655971 -0.000267 0.000170 0.000366 df Au 10.301582 21.678173 7.045160 -0.000416 -0.000349 -0.000001 df S 7.205566 24.380893 8.794969 -0.000576 0.000152 0.000044 df Au 7.128341 23.337914 13.109082 0.000475 -0.000055 0.000302 df Au 10.535807 22.555986 19.278611 -0.000037 0.000638 0.000127 df S 6.473257 22.502423 17.418509 -0.000305 0.000560 -0.000267 df Au 18.936075 18.920407 13.252637 0.000059 0.000516 0.000127 df C 5.552720 16.276012 6.490704 -0.000081 0.000156 0.000019 df C 12.911625 6.828286 6.721003 -0.000173 0.000480 -0.000146 df C 5.687159 15.372511 19.400886 0.000600 -0.000195 0.000182 df C 13.600590 6.275149 19.848497 -0.000094 -0.000265 0.000456 df C 4.783444 25.291754 18.598315 0.000031 -0.000528 0.000013 df C 4.130134 23.357331 7.558553 0.000389 0.000144 0.000084 df C 15.174815 21.350581 3.078440 0.000574 0.000771 -0.000398 df C 14.288847 19.664306 23.393037 0.000023 -0.000742 0.000410 df C 10.650929 29.703895 20.012811 -0.000212 0.000326 0.000372 df C 22.449460 31.980185 19.661744 -0.000367 -0.000417 0.000003 df C 23.274169 31.769216 6.529364 0.000099 0.000105 -0.000509 df C 11.447373 30.083675 6.650786 0.000469 -0.000325 -0.000080 df C 22.946043 21.061621 3.094808 -0.000217 -0.000094 -0.000263 df C 30.210160 29.483816 7.947471 -0.000096 -0.000852 0.000198 df C 31.423694 27.774130 18.860833 -0.000629 0.000029 -0.000171 df C 21.757753 22.309337 23.487590 -0.000819 0.000636 0.000745 df C 32.460837 20.596560 19.954311 -0.000022 -0.000011 0.000171 df C 28.447598 9.286659 19.646999 0.000276 -0.000413 -0.000264 df C 27.920780 8.573262 6.591717 0.000107 0.000038 0.000388 df C 32.402735 19.756307 6.911641 -0.000445 -0.000317 0.000004 df C 18.804847 14.408656 3.055698 -0.000832 -0.000198 -0.000621 df C 22.433261 3.945062 7.746662 -0.000406 0.000429 0.000115 df C 20.331318 3.550125 18.669754 0.000087 -0.000273 -0.000056 df C 20.320238 14.592993 23.463557 0.000316 0.000373 0.000452 df H 4.783386 14.712653 5.367015 -0.000162 0.000149 0.000321 df H 6.888422 17.384752 5.362357 -0.000365 -0.000112 -0.000132 df H 3.999467 17.488534 7.129590 0.000264 0.000144 -0.000134 df H 12.132011 6.502867 8.609763 0.000095 0.000458 0.000100 df H 14.612316 5.673516 6.447096 0.000304 0.000225 -0.000137 df H 11.494498 6.384118 5.273805 -0.000328 -0.000045 -0.000070 df H 4.937173 14.009871 20.772386 0.000340 -0.000306 -0.000046 df H 5.270126 14.751335 17.472716 0.000132 0.000287 0.000131 df H 4.870928 17.251111 19.723016 0.000225 -0.000022 0.000043 df H 14.484979 4.524659 19.176884 -0.000031 0.000003 -0.000245 df H 11.930953 5.807413 20.985755 0.000060 -0.000236 -0.000016 df H 14.957534 7.363288 20.971630 -0.000102 -0.000304 -0.000006 df H 4.614706 25.106823 20.656874 -0.000169 -0.000258 0.000131 df H 2.900857 25.297091 17.730886 0.000034 -0.000035 -0.000102 df H 5.785123 27.033229 18.115742 -0.000170 -0.000205 0.000103 df H 3.724953 21.393352 8.057746 -0.000364 -0.000153 -0.000337 df H 4.177730 23.575164 5.496409 -0.000022 0.000063 -0.000268 df H 2.684186 24.605107 8.367401 -0.000161 0.000096 -0.000029 df H 13.931794 22.158258 1.631764 0.000135 -0.000206 0.000587 df H 16.692043 20.260936 2.182399 -0.000054 0.000023 0.000414 df H 15.985758 22.859463 4.233818 -0.000192 -0.000539 -0.000356 df H 16.168063 19.385674 24.218565 -0.000531 -0.000077 -0.000292 df H 13.761166 17.997033 22.291000 0.000375 0.000080 0.000423 df H 12.903326 19.999360 24.896800 0.000321 0.000527 -0.000444 df H 10.949442 27.982314 21.122203 -0.000311 0.000403 -0.000136 df H 8.677493 29.792611 19.384631 -0.000075 -0.000370 -0.000184 df H 11.103434 31.378722 21.148218 0.000473 -0.000039 -0.000127 df H 22.034822 32.737484 17.781454 0.000116 -0.000241 0.000008 df H 24.493992 31.701772 19.863300 -0.000120 -0.000225 -0.000123 df H 21.741765 33.266383 21.125193 -0.000266 -0.000122 -0.000181 df H 22.293227 33.181122 5.370687 -0.000080 0.000058 0.000321 df H 23.570260 30.026079 5.451566 -0.000039 0.000043 0.000050 df H 25.099580 32.532020 7.146128 -0.000140 -0.000121 -0.000084 df H 9.610393 29.180776 6.318583 -0.000092 -0.000249 -0.000333 df H 11.822695 31.518427 5.201843 0.000301 0.000219 0.000089 df H 11.477672 30.944603 8.530960 0.000342 -0.000311 0.000074 df H 24.054391 21.798833 1.502926 0.000140 0.000504 -0.000286 df H 21.221739 20.144528 2.394662 -0.000788 -0.000475 -0.000325 df H 24.074760 19.705974 4.179246 0.000455 -0.000371 0.000496 df H 30.391830 29.437883 5.881759 0.000154 -0.000077 -0.000277 df H 32.012430 30.052331 8.804215 0.000298 0.000097 0.000279 df H 28.723597 30.807192 8.509399 0.000182 0.000558 0.000052 df H 32.393884 29.413427 18.038844 0.000496 0.000214 0.000057 df H 32.424952 26.037421 18.356972 0.000387 -0.000295 0.000108 df H 31.327491 27.975853 20.923469 -0.000140 0.000289 0.000422 df H 20.674327 20.791501 24.390131 0.000233 -0.000015 -0.000458 df H 20.495692 23.485837 22.350633 0.000322 -0.000756 0.000395 df H 22.701052 23.458678 24.930350 0.000051 -0.000213 -0.000361 df H 33.605390 22.194093 19.291746 0.000202 0.000098 -0.000287 df H 33.636994 19.355853 21.129122 0.000234 0.000146 0.000021 df H 30.838314 21.288864 21.039529 0.000045 -0.000019 0.000127 df H 29.448245 9.352375 17.838276 -0.000262 0.000449 0.000257 df H 27.181622 7.647592 19.695534 0.000279 0.000633 -0.000113 df H 29.798947 9.206124 21.216644 -0.000276 -0.000022 -0.000163 df H 27.614855 6.626257 7.233905 0.000027 -0.000196 -0.000018 df H 29.665326 8.653281 5.473922 0.000000 -0.000565 -0.000200 df H 26.309931 9.197279 5.450145 0.000217 -0.000138 -0.000093 df H 32.512468 21.809887 6.650507 -0.000472 -0.000157 -0.000252 df H 33.511059 18.783257 5.454360 -0.000200 -0.000115 0.000022 df H 33.084877 19.246042 8.796245 -0.000415 -0.000043 0.000014 df H 18.713595 12.868318 1.673671 0.000316 0.000022 0.000567 df H 19.042523 16.222153 2.082171 -0.000042 -0.000207 0.000486 df H 17.083829 14.450619 4.197362 0.000752 0.000450 -0.000322 df H 22.371408 3.956684 5.674196 0.000054 0.000088 -0.000321 df H 21.985544 2.048820 8.457424 -0.000361 -0.000024 0.000045 df H 24.306928 4.520501 8.405096 0.000588 -0.000073 0.000006 df H 20.354753 3.589567 20.740503 0.000309 0.000234 -0.000357 df H 21.435450 1.935379 17.983615 0.000256 0.000447 0.000237 df H 18.389952 3.431918 17.972388 0.000120 -0.000070 -0.000220 df H 22.087476 14.871863 22.428049 -0.000416 -0.000078 0.000541 df H 20.617815 13.271529 25.031927 -0.000187 0.000250 -0.000366 df H 19.651107 16.410984 24.196466 0.000360 -0.000356 -0.000162 df binding energy -20.8250487Ha -566.67865eV -13068.176kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.7800515Ha Electrostatic = -2.3107748Ha Exchange-correlation = 7.3512969Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3914417Ha ===================== Total DFT-D energy = -18979.0074588Ha Total Energy Binding E Time Iter Ef -18979.007459Ha -20.8250487Ha 121.2m 15 Df binding energy extrapolated to T=0K -20.8250487 Ha -566.67865 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 130 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.894882 11.212371 9.373240 2 S 7.643935 11.919766 11.342099 3 Au 8.404966 9.848263 4.644907 4 S 7.051958 10.117392 2.640381 5 Au 9.539886 12.859124 7.020372 6 Au 11.541514 14.098925 8.620369 7 Au 7.241887 13.383156 5.422679 8 Au 7.766270 8.188044 6.993392 9 Au 5.678458 9.309647 8.564581 10 Au 8.469475 5.935117 5.384869 11 Au 12.341989 11.920243 7.055352 12 Au 14.483284 10.740532 8.256928 13 Au 11.652925 14.245452 5.811172 14 Au 14.308552 10.730560 5.447069 15 Au 7.201289 11.073130 7.003787 16 S 4.817838 8.277950 10.543124 17 S 15.386275 9.985108 3.443989 18 Au 12.708360 8.973422 7.024480 19 Au 11.587687 10.330209 9.393241 20 S 12.802613 10.996748 11.397173 21 Au 10.693653 11.518582 4.667741 22 S 11.612357 12.569205 2.670053 23 Au 12.773521 6.595887 8.580406 24 S 11.312179 16.505965 4.966111 25 S 11.088905 15.284853 10.651330 26 Au 10.479368 7.034759 7.004524 27 S 14.011205 6.412599 10.624334 28 Au 12.855308 6.467749 5.783730 29 S 14.988224 5.577604 4.987836 30 S 16.647842 9.963830 9.068400 31 Au 8.385704 5.731902 8.185611 32 S 6.645303 4.248598 9.015346 33 S 7.334413 5.367155 3.344164 34 S 7.336920 14.612493 3.369540 35 Au 9.479531 8.447290 9.361497 36 S 9.425847 7.040559 11.344401 37 Au 11.005746 8.702898 4.647784 38 S 11.448672 7.379533 2.653225 39 Au 7.096492 13.506176 8.229353 40 Au 5.528346 9.326505 5.753608 41 S 3.733065 7.906701 4.934113 42 S 6.691512 15.747169 9.085393 43 Au 5.739619 6.257341 9.808239 44 Au 5.533498 6.644778 4.121581 45 Au 8.885791 15.509003 9.882829 46 Au 9.324351 15.556895 4.163508 47 Au 15.323622 8.203635 9.876455 48 Au 15.195679 7.777897 4.198493 49 Au 11.029959 5.340971 3.766271 50 S 10.568550 3.227590 4.712322 51 Au 11.062010 3.491209 6.997126 52 Au 10.470091 5.247144 10.227100 53 S 11.596024 3.399313 9.281741 54 Au 13.573010 13.253230 3.783768 55 S 15.617007 13.896066 4.775942 56 Au 15.120323 14.165919 7.058197 57 Au 13.849151 12.793484 10.281828 58 S 14.905513 14.687045 9.343138 59 Au 5.451363 11.471595 3.728138 60 S 3.813021 12.901813 4.654097 61 Au 3.772155 12.349892 6.937028 62 Au 5.575309 11.936114 10.201802 63 S 3.425500 11.907770 9.217478 64 Au 10.020540 10.012248 7.012993 65 C 2.938373 8.612895 3.434733 66 C 6.832538 3.613374 3.556602 67 C 3.009515 8.134782 10.266507 68 C 7.197122 3.320666 10.503373 69 C 2.531289 13.383820 9.841804 70 C 2.185573 12.360167 3.999814 71 C 8.030166 11.298241 1.629040 72 C 7.561332 10.405902 12.379062 73 C 5.636229 15.718624 10.590324 74 C 11.879743 16.923185 10.404547 75 C 12.316160 16.811545 3.455191 76 C 6.057689 15.919595 3.519444 77 C 12.142523 11.145330 1.637702 78 C 15.986528 15.602164 4.205621 79 C 16.628702 14.697437 9.980723 80 C 11.513707 11.805593 12.429097 81 C 17.177535 10.899230 10.559367 82 C 15.053821 4.914288 10.396744 83 C 14.775040 4.536775 3.488186 84 C 17.146789 10.454588 3.657483 85 C 9.951097 7.624732 1.617006 86 C 11.871171 2.087637 4.099357 87 C 10.758870 1.878645 9.879608 88 C 10.753007 7.722279 12.416380 89 H 2.531259 7.785601 2.840102 90 H 3.645196 9.199615 2.837637 91 H 2.116427 9.254534 3.772817 92 H 6.419984 3.441169 4.556090 93 H 7.732504 3.002295 3.411656 94 H 6.082626 3.378330 2.790778 95 H 2.612639 7.413705 10.992273 96 H 2.788831 7.806070 9.246163 97 H 2.577584 9.128895 10.436970 98 H 7.665121 2.394346 10.147970 99 H 6.313588 3.073151 11.105183 100 H 7.915186 3.896484 11.097709 101 H 2.441997 13.285958 10.931147 102 H 1.535068 13.386644 9.382781 103 H 3.061355 14.305369 9.586438 104 H 1.971160 11.320874 4.263976 105 H 2.210760 12.475439 2.908574 106 H 1.420410 13.020462 4.427838 107 H 7.372388 11.725645 0.863492 108 H 8.833049 10.721626 1.154876 109 H 8.459299 12.096707 2.240440 110 H 8.555770 10.258457 12.815913 111 H 7.282096 9.523620 11.795889 112 H 6.828146 10.583206 13.174819 113 H 5.794195 14.807603 11.177389 114 H 4.591931 15.765571 10.257905 115 H 5.875684 16.604904 11.191155 116 H 11.660326 17.323930 9.409540 117 H 12.961662 16.775855 10.511206 118 H 11.505246 17.603812 11.178971 119 H 11.797068 17.558694 2.842045 120 H 12.472844 15.889117 2.884844 121 H 13.282126 17.215204 3.781568 122 H 5.085601 15.441801 3.343650 123 H 6.256301 16.678833 2.752697 124 H 6.073722 16.375179 4.514390 125 H 12.729036 11.535446 0.795314 126 H 11.230060 10.660025 1.267201 127 H 12.739815 10.427952 2.211562 128 H 16.082664 15.577857 3.112493 129 H 16.940249 15.903009 4.658990 130 H 15.199873 16.302464 4.502980 131 H 17.142105 15.564915 9.545745 132 H 17.158546 13.778410 9.714091 133 H 16.577794 14.804184 11.072223 134 H 10.940383 11.002388 12.906701 135 H 10.845853 12.428170 11.827446 136 H 12.012880 12.413798 13.192573 137 H 17.783206 11.744608 10.208752 138 H 17.799931 10.242676 11.181050 139 H 16.318933 11.265582 11.133639 140 H 15.583340 4.949064 9.439609 141 H 14.383895 4.046932 10.422428 142 H 15.768924 4.871671 11.227365 143 H 14.613152 3.506464 3.828018 144 H 15.698215 4.579119 2.896675 145 H 13.922616 4.866990 2.884093 146 H 17.204857 11.541295 3.519297 147 H 17.733289 9.939672 2.886323 148 H 17.507763 10.184567 4.654772 149 H 9.902808 6.809621 0.885669 150 H 10.076869 8.584394 1.101837 151 H 9.040373 7.646938 2.221148 152 H 11.838439 2.093787 3.002655 153 H 11.634249 1.084189 4.475476 154 H 12.862672 2.392146 4.447785 155 H 10.771271 1.899517 10.975402 156 H 11.343152 1.024159 9.516519 157 H 9.731544 1.816093 9.510578 158 H 11.688189 7.869851 11.868413 159 H 10.910478 7.022991 13.246325 160 H 10.398918 8.684319 12.804218 ---------------------------------------------------------------------- Energy is -20.825048736 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.538 4.544 Dihedral: 7 39 9 40 -6.626 -5.496 Dihedral: 40 9 31 10 6.102 5.258 Dihedral: 10 31 23 28 -6.646 -5.341 Dihedral: 28 23 12 14 5.764 4.829 Dihedral: 14 12 6 13 -6.494 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 130 -18979.0074588 -0.0001075 0.000852 0.016547 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.615988Ha -20.4335775Ha 1.44E-02 121.3m 1 Ef -18978.609310Ha -20.4269002Ha 1.12E-02 121.3m 2 Ef -18978.616949Ha -20.4345391Ha 2.46E-03 121.4m 3 Ef -18978.616272Ha -20.4338616Ha 1.21E-03 121.4m 4 Ef -18978.616161Ha -20.4337510Ha 8.16E-04 121.5m 5 Ef -18978.616124Ha -20.4337142Ha 5.63E-04 121.5m 6 Ef -18978.616120Ha -20.4337102Ha 9.11E-05 121.6m 7 Ef -18978.616141Ha -20.4337311Ha 3.76E-05 121.6m 8 Ef -18978.616145Ha -20.4337353Ha 1.88E-05 121.7m 9 Ef -18978.616147Ha -20.4337368Ha 1.05E-05 121.7m 10 Ef -18978.616148Ha -20.4337376Ha 6.16E-06 121.7m 11 Ef -18978.616149Ha -20.4337386Ha 2.53E-06 121.8m 12 Ef -18978.616149Ha -20.4337391Ha 1.13E-06 121.8m 13 Ef -18978.616149Ha -20.4337393Ha 6.81E-07 121.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16919Ha -4.604eV Energy of Lowest Unoccupied Molecular Orbital: -0.11362Ha -3.092eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.805449 21.184975 17.707456 -0.000019 -0.000027 -0.000198 df S 14.442986 22.514165 21.432105 0.000088 -0.000041 0.000053 df Au 15.883525 18.613610 8.777073 -0.000272 0.000342 -0.000358 df S 13.329962 19.127520 4.987612 0.000282 -0.000097 0.000193 df Au 18.029868 24.298695 13.266495 -0.000037 -0.000039 -0.000128 df Au 21.809708 26.643468 16.284056 0.002885 0.006366 0.000418 df Au 13.685979 25.293034 10.251680 -0.004469 0.004500 -0.000514 df Au 14.678742 15.475345 13.212918 -0.000220 0.000297 0.000715 df Au 10.734353 17.594928 16.182525 -0.006463 -0.000745 0.000051 df Au 16.000302 11.217752 10.180907 -0.001133 -0.006589 0.000057 df Au 23.322789 22.524466 13.331675 -0.000112 0.000194 0.000188 df Au 27.369437 20.296195 15.607591 -0.006308 -0.001868 0.000700 df Au 22.019954 26.918932 10.975985 -0.003148 -0.005742 -0.000288 df Au 27.040131 20.276096 10.298396 0.006903 0.002335 -0.000425 df Au 13.604876 20.928653 13.234315 0.000241 0.000051 -0.000066 df S 9.103597 15.641092 19.922847 -0.000087 0.000173 -0.000132 df S 29.077420 18.870271 6.510359 -0.000002 -0.000010 -0.000028 df Au 24.013740 16.956608 13.273833 0.000037 -0.000161 -0.000202 df Au 21.898130 19.522316 17.752381 -0.000359 0.000053 0.000495 df S 24.188534 20.786983 21.540000 0.000157 0.000481 -0.000441 df Au 20.210676 21.766301 8.822022 -0.000179 0.000297 0.000012 df S 21.946856 23.748721 5.047316 0.000277 0.000144 0.000281 df Au 24.138933 12.464335 16.210378 0.004163 -0.006292 -0.000600 df S 21.376686 31.192402 9.379026 -0.000316 0.000205 0.000457 df S 20.957882 28.884355 20.121893 0.000188 -0.000102 0.000151 df Au 19.804714 13.290894 13.235143 0.000009 0.000441 -0.000078 df S 26.478927 12.116715 20.075653 0.000026 0.000726 0.000419 df Au 24.296420 12.222084 10.925670 -0.003523 0.005630 -0.000182 df S 28.327200 10.541243 9.418935 0.000446 -0.000021 0.000002 df S 31.457322 18.828010 17.143689 0.000136 -0.000391 -0.000412 df Au 15.845740 10.833894 15.473746 0.000781 0.005864 0.000372 df S 12.559801 8.028503 17.040304 -0.000324 0.000264 -0.000062 df S 13.861636 10.139120 6.322064 -0.000259 -0.000060 -0.000277 df S 13.862724 27.613016 6.368175 -0.000302 0.000047 0.000201 df Au 17.916912 15.961020 17.691224 -0.000035 0.000516 0.000078 df S 17.819563 13.303449 21.443348 0.000077 -0.000121 0.000155 df Au 20.795828 16.444680 8.781180 0.000532 -0.000345 -0.000488 df S 21.628813 13.941071 5.009088 -0.000303 -0.000010 0.000445 df Au 13.411204 25.525360 15.556316 0.004499 -0.004417 0.000751 df Au 10.443867 17.622724 10.871313 0.006246 0.000176 -0.000713 df S 7.056650 14.937736 9.317149 -0.000053 -0.000416 0.000137 df S 12.646502 29.759237 17.175070 0.000011 0.000052 -0.000330 df Au 10.846121 11.824993 18.533266 0.000136 0.000070 -0.000069 df Au 10.459055 12.553379 7.787228 0.000011 0.000380 -0.000007 df Au 16.793793 29.308932 18.674418 -0.000010 -0.000406 -0.000204 df Au 17.619604 29.399223 7.867618 0.000133 -0.000348 0.000199 df Au 28.955363 15.502430 18.667941 -0.000266 0.000143 -0.000042 df Au 28.717834 14.698745 7.934590 -0.000037 -0.000114 0.000190 df Au 20.844321 10.092438 7.115050 0.000174 -0.000117 -0.000072 df S 19.975281 6.098388 8.904755 0.000076 -0.000245 -0.000125 df Au 20.903795 6.597100 13.222283 -0.000015 0.000101 0.000314 df Au 19.786623 9.912236 19.328083 -0.000085 0.000036 -0.000053 df S 21.910880 6.422149 17.539228 -0.000062 0.000105 0.000064 df Au 25.654109 25.044981 7.148444 0.000047 0.000721 -0.000285 df S 29.512863 26.264089 9.027465 -0.000309 0.000221 -0.000087 df Au 28.571663 26.769695 13.340346 -0.000226 -0.000133 -0.000363 df Au 26.169213 24.174817 19.436140 0.000264 -0.000880 0.000066 df S 28.168389 27.753641 17.654883 0.000044 0.000449 -0.000172 df Au 10.302592 21.681439 7.041174 -0.000327 -0.000417 -0.000244 df S 7.205674 24.380495 8.796405 -0.000520 0.000263 0.000069 df Au 7.128088 23.336774 13.109806 0.000397 -0.000033 0.000223 df Au 10.532760 22.552277 19.280093 -0.000166 0.000645 0.000145 df S 6.471607 22.503961 17.420153 -0.000233 0.000516 -0.000153 df Au 18.938295 18.917482 13.254309 0.000213 0.000379 0.000317 df C 5.557138 16.275033 6.485037 0.000043 0.000087 0.000197 df C 12.912682 6.824601 6.723583 -0.000083 0.000575 -0.000088 df C 5.686667 15.372651 19.395466 0.000709 -0.000110 0.000155 df C 13.601822 6.279739 19.855828 0.000013 -0.000465 0.000593 df C 4.787024 25.297759 18.595436 0.000167 -0.000688 -0.000027 df C 4.130068 23.353332 7.563273 0.000513 0.000187 0.000129 df C 15.178879 21.362176 3.080195 0.000697 0.000872 -0.000522 df C 14.286584 19.653469 23.390159 -0.000041 -0.000403 0.000256 df C 10.654443 29.702101 20.021580 -0.000445 0.000428 0.000634 df C 22.450937 31.980047 19.658142 -0.000484 -0.000755 -0.000019 df C 23.273202 31.767535 6.521620 0.000462 0.000330 -0.000812 df C 11.446828 30.082069 6.652596 0.000690 -0.000582 -0.000032 df C 22.949673 21.052895 3.098893 0.000006 -0.000623 -0.000536 df C 30.205916 29.488248 7.949783 -0.000157 -0.001089 0.000160 df C 31.424839 27.769816 18.858138 -0.000745 0.000028 -0.000132 df C 21.751799 22.319393 23.486193 -0.000796 0.000614 0.000781 df C 32.459183 20.596149 19.962021 0.000200 0.000242 0.000549 df C 28.446429 9.284278 19.644065 0.000245 -0.000387 -0.000270 df C 27.918674 8.576724 6.584010 0.000082 0.000044 0.000412 df C 32.404079 19.758645 6.915586 -0.000738 -0.000320 0.000053 df C 18.794880 14.406210 3.055087 -0.001010 -0.000008 -0.000835 df C 22.438771 3.945886 7.748558 -0.000336 0.000294 0.000056 df C 20.322790 3.549251 18.668297 -0.000094 -0.000577 0.000114 df C 20.329010 14.594635 23.462093 0.000072 0.000160 0.000303 df H 4.792686 14.711991 5.357441 -0.000181 0.000123 0.000346 df H 6.892250 17.389001 5.360361 -0.000255 -0.000063 -0.000224 df H 3.999248 17.482228 7.124252 0.000121 0.000174 -0.000085 df H 12.131858 6.499252 8.612434 -0.000086 0.000461 0.000243 df H 14.612419 5.668217 6.446537 0.000429 0.000084 -0.000292 df H 11.494508 6.381096 5.276776 -0.000373 -0.000110 -0.000114 df H 4.935405 14.009482 20.766703 0.000311 -0.000429 0.000126 df H 5.273029 14.750361 17.466040 0.000160 0.000127 -0.000150 df H 4.869974 17.251800 19.718305 0.000106 0.000229 0.000177 df H 14.478606 4.524697 19.187949 -0.000141 0.000155 -0.000207 df H 11.931678 5.822319 20.995658 0.000121 -0.000160 -0.000187 df H 14.964135 7.367539 20.972561 -0.000111 -0.000295 -0.000082 df H 4.621788 25.119507 20.654741 -0.000116 -0.000179 0.000082 df H 2.902566 25.302442 17.731437 -0.000038 -0.000031 -0.000135 df H 5.787825 27.038445 18.107592 -0.000233 -0.000123 0.000176 df H 3.723877 21.390164 8.066673 -0.000459 -0.000270 -0.000360 df H 4.178900 23.564544 5.500266 0.000063 -0.000001 -0.000337 df H 2.683651 24.603106 8.369519 -0.000285 0.000179 0.000109 df H 13.934702 22.174806 1.638309 0.000262 -0.000333 0.000754 df H 16.693292 20.274438 2.178123 -0.000183 0.000134 0.000399 df H 15.991836 22.866368 4.239472 -0.000296 -0.000629 -0.000396 df H 16.166796 19.375117 24.215329 -0.000317 -0.000040 -0.000166 df H 13.758618 17.986291 22.286770 0.000269 -0.000091 0.000267 df H 12.901720 19.985113 24.896265 0.000199 0.000443 -0.000212 df H 10.949476 27.975041 21.122749 -0.000287 0.000456 -0.000243 df H 8.681824 29.799140 19.394459 0.000160 -0.000343 -0.000120 df H 11.112430 31.371537 21.161257 0.000389 -0.000204 -0.000301 df H 22.034554 32.739870 17.778691 0.000035 -0.000182 -0.000137 df H 24.496582 31.704693 19.859859 0.000112 -0.000189 -0.000056 df H 21.742000 33.264172 21.123544 -0.000327 -0.000057 -0.000051 df H 22.284570 33.168994 5.358285 -0.000083 -0.000198 0.000485 df H 23.573896 30.020366 5.452894 -0.000183 0.000164 0.000189 df H 25.094444 32.539653 7.137107 -0.000302 -0.000185 -0.000053 df H 9.609183 29.179675 6.321189 -0.000145 -0.000275 -0.000379 df H 11.821411 31.515461 5.201719 0.000338 0.000215 -0.000013 df H 11.477817 30.944814 8.532431 0.000340 -0.000245 0.000225 df H 24.050829 21.788864 1.501387 0.000049 0.000551 -0.000417 df H 21.222141 20.136745 2.407565 -0.000702 -0.000185 -0.000213 df H 24.081286 19.701222 4.185490 0.000484 -0.000419 0.000641 df H 30.383326 29.445868 5.883116 0.000125 -0.000018 -0.000467 df H 32.009336 30.056904 8.805226 0.000451 0.000052 0.000418 df H 28.718460 30.809279 8.515981 0.000067 0.000580 0.000066 df H 32.394153 29.410416 18.037388 0.000462 0.000242 -0.000059 df H 32.424882 26.033962 18.348590 0.000378 -0.000295 0.000065 df H 31.330953 27.966142 20.921728 -0.000127 0.000241 0.000555 df H 20.667182 20.805738 24.393754 0.000234 0.000169 -0.000382 df H 20.490594 23.491485 22.344254 0.000405 -0.000852 0.000389 df H 22.692888 23.473010 24.926674 -0.000058 -0.000280 -0.000344 df H 33.612784 22.185976 19.300147 -0.000042 -0.000187 -0.000157 df H 33.624502 19.350082 21.140224 0.000114 0.000199 -0.000242 df H 30.836879 21.299746 21.039055 0.000211 0.000044 -0.000057 df H 29.448487 9.349538 17.835959 -0.000284 0.000399 0.000194 df H 27.178922 7.646040 19.690090 0.000228 0.000557 -0.000178 df H 29.795487 9.203465 21.215728 -0.000318 0.000108 -0.000085 df H 27.618573 6.627977 7.225541 -0.000023 -0.000376 0.000078 df H 29.661055 8.663552 5.463145 0.000106 -0.000430 -0.000133 df H 26.303187 9.198859 5.446935 0.000049 -0.000095 -0.000206 df H 32.514947 21.812910 6.652660 -0.000396 0.000164 -0.000418 df H 33.512796 18.785497 5.457754 -0.000096 -0.000190 -0.000119 df H 33.087475 19.246490 8.800457 -0.000243 -0.000223 0.000331 df H 18.699928 12.863628 1.676468 0.000359 0.000122 0.000692 df H 19.032109 16.217536 2.077664 -0.000044 -0.000261 0.000409 df H 17.077319 14.449241 4.201705 0.000812 0.000345 -0.000272 df H 22.378851 3.960561 5.676373 0.000006 0.000185 -0.000232 df H 21.991561 2.049476 8.458306 -0.000332 0.000072 0.000080 df H 24.310187 4.522936 8.410484 0.000416 -0.000084 0.000008 df H 20.342316 3.590845 20.738706 0.000330 0.000262 -0.000449 df H 21.427544 1.934380 17.984988 0.000164 0.000601 0.000256 df H 18.383339 3.431482 17.966084 0.000183 -0.000126 -0.000219 df H 22.094474 14.874522 22.422708 -0.000296 0.000007 0.000388 df H 20.629539 13.275318 25.031989 -0.000250 0.000179 -0.000298 df H 19.659626 16.413614 24.193697 0.000295 -0.000223 -0.000135 df binding energy -20.8251795Ha -566.68221eV -13068.258kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.7985798Ha Electrostatic = -2.2925039Ha Exchange-correlation = 7.3514222Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3914402Ha ===================== Total DFT-D energy = -18979.0075896Ha Total Energy Binding E Time Iter Ef -18979.007590Ha -20.8251795Ha 122.1m 15 Df binding energy extrapolated to T=0K -20.8251795 Ha -566.68221 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 131 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.893061 11.210606 9.370382 2 S 7.642899 11.913983 11.341382 3 Au 8.405199 9.849898 4.644627 4 S 7.053912 10.121848 2.639331 5 Au 9.540995 12.858315 7.020327 6 Au 11.541201 14.099116 8.617151 7 Au 7.242308 13.384497 5.424955 8 Au 7.767656 8.189200 6.991975 9 Au 5.680375 9.310835 8.563424 10 Au 8.466995 5.936179 5.387504 11 Au 12.341889 11.919434 7.054819 12 Au 14.483282 10.740284 8.259182 13 Au 11.652458 14.244885 5.808241 14 Au 14.309021 10.729648 5.449677 15 Au 7.199391 11.074966 7.003298 16 S 4.817416 8.276909 10.542717 17 S 15.387108 9.985717 3.445133 18 Au 12.707524 8.973050 7.024210 19 Au 11.587992 10.330764 9.394155 20 S 12.800021 10.999998 11.398477 21 Au 10.695029 11.518231 4.668413 22 S 11.613776 12.567282 2.670925 23 Au 12.773773 6.595842 8.578163 24 S 11.312055 16.506308 4.963167 25 S 11.090433 15.284942 10.648047 26 Au 10.480203 7.033238 7.003736 27 S 14.012045 6.411890 10.623578 28 Au 12.857112 6.467648 5.781615 29 S 14.990109 5.578186 4.984286 30 S 16.646498 9.963354 9.072049 31 Au 8.385204 5.733050 8.188354 32 S 6.646360 4.248501 9.017341 33 S 7.335262 5.365391 3.345492 34 S 7.335838 14.612179 3.369893 35 Au 9.481222 8.446208 9.361793 36 S 9.429707 7.039882 11.347331 37 Au 11.004678 8.702150 4.646801 38 S 11.445475 7.377297 2.650695 39 Au 7.096904 13.507439 8.232048 40 Au 5.526657 9.325544 5.752851 41 S 3.734218 7.904710 4.930423 42 S 6.692241 15.747910 9.088655 43 Au 5.739520 6.257517 9.807382 44 Au 5.534694 6.642962 4.120824 45 Au 8.886893 15.509619 9.882076 46 Au 9.323893 15.557399 4.163364 47 Au 15.322518 8.203533 9.878649 48 Au 15.196824 7.778241 4.198804 49 Au 11.030340 5.340688 3.765122 50 S 10.570464 3.227128 4.712193 51 Au 11.061812 3.491035 6.996931 52 Au 10.470630 5.245330 10.227981 53 S 11.594738 3.398455 9.281360 54 Au 13.575570 13.253233 3.782794 55 S 15.617534 13.898357 4.777129 56 Au 15.119473 14.165913 7.059407 57 Au 13.848151 12.792762 10.285162 58 S 14.906069 14.686594 9.342562 59 Au 5.451897 11.473323 3.726029 60 S 3.813078 12.901602 4.654857 61 Au 3.772022 12.349289 6.937411 62 Au 5.573696 11.934151 10.202586 63 S 3.424627 11.908583 9.218348 64 Au 10.021714 10.010700 7.013878 65 C 2.940711 8.612376 3.431734 66 C 6.833097 3.611423 3.557967 67 C 3.009255 8.134856 10.263638 68 C 7.197774 3.323095 10.507251 69 C 2.533184 13.386998 9.840281 70 C 2.185538 12.358051 4.002312 71 C 8.032317 11.304377 1.629969 72 C 7.560135 10.400168 12.377539 73 C 5.638088 15.717675 10.594964 74 C 11.880524 16.923112 10.402641 75 C 12.315648 16.810656 3.451093 76 C 6.057400 15.918746 3.520402 77 C 12.144444 11.140712 1.639864 78 C 15.984282 15.604509 4.206844 79 C 16.629308 14.695154 9.979297 80 C 11.510557 11.810914 12.428358 81 C 17.176660 10.899013 10.563447 82 C 15.053202 4.913028 10.395191 83 C 14.773926 4.538607 3.484108 84 C 17.147500 10.455825 3.659571 85 C 9.945822 7.623438 1.616682 86 C 11.874086 2.088073 4.100360 87 C 10.754358 1.878183 9.878838 88 C 10.757649 7.723148 12.415605 89 H 2.536180 7.785251 2.835036 90 H 3.647222 9.201863 2.836581 91 H 2.116311 9.251197 3.769992 92 H 6.419903 3.439256 4.557504 93 H 7.732559 2.999491 3.411360 94 H 6.082632 3.376731 2.792350 95 H 2.611704 7.413499 10.989266 96 H 2.790367 7.805555 9.242630 97 H 2.577079 9.129259 10.434477 98 H 7.661748 2.394367 10.153825 99 H 6.313972 3.081039 11.110424 100 H 7.918679 3.898734 11.098201 101 H 2.445745 13.292671 10.930018 102 H 1.535972 13.389476 9.383072 103 H 3.062785 14.308129 9.582125 104 H 1.970591 11.319187 4.268699 105 H 2.211379 12.469820 2.910615 106 H 1.420127 13.019403 4.428959 107 H 7.373927 11.734402 0.866956 108 H 8.833710 10.728771 1.152613 109 H 8.462515 12.100361 2.243432 110 H 8.555100 10.252870 12.814201 111 H 7.280747 9.517935 11.793651 112 H 6.827296 10.575666 13.174536 113 H 5.794213 14.803754 11.177677 114 H 4.594223 15.769026 10.263106 115 H 5.880445 16.601102 11.198055 116 H 11.660184 17.325193 9.408078 117 H 12.963033 16.777401 10.509385 118 H 11.505371 17.602642 11.178098 119 H 11.792487 17.552276 2.835482 120 H 12.474769 15.886093 2.885547 121 H 13.279408 17.219243 3.776795 122 H 5.084961 15.441219 3.345029 123 H 6.255621 16.677264 2.752631 124 H 6.073799 16.375290 4.515168 125 H 12.727151 11.530170 0.794500 126 H 11.230273 10.655907 1.274029 127 H 12.743268 10.425438 2.214866 128 H 16.078164 15.582082 3.113211 129 H 16.938611 15.905429 4.659525 130 H 15.197154 16.303569 4.506463 131 H 17.142247 15.563322 9.544975 132 H 17.158509 13.776579 9.709656 133 H 16.579626 14.799045 11.071302 134 H 10.936602 11.009922 12.908619 135 H 10.843155 12.431158 11.824070 136 H 12.008559 12.421382 13.190628 137 H 17.787119 11.740313 10.213198 138 H 17.793320 10.239622 11.186925 139 H 16.318174 11.271340 11.133388 140 H 15.583468 4.947562 9.438383 141 H 14.382466 4.046110 10.419547 142 H 15.767093 4.870264 11.226880 143 H 14.615120 3.507374 3.823592 144 H 15.695954 4.584554 2.890972 145 H 13.919047 4.867826 2.882394 146 H 17.206169 11.542895 3.520436 147 H 17.734208 9.940857 2.888119 148 H 17.509137 10.184804 4.657001 149 H 9.895576 6.807139 0.887149 150 H 10.071358 8.581951 1.099452 151 H 9.036928 7.646209 2.223446 152 H 11.842378 2.095839 3.003807 153 H 11.637433 1.084536 4.475943 154 H 12.864397 2.393434 4.450636 155 H 10.764690 1.900193 10.974451 156 H 11.338968 1.023630 9.517246 157 H 9.728044 1.815862 9.507242 158 H 11.691892 7.871258 11.865586 159 H 10.916682 7.024996 13.246358 160 H 10.403426 8.685710 12.802753 ---------------------------------------------------------------------- Energy is -20.825179525 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.521 4.544 Dihedral: 7 39 9 40 -6.681 -5.496 Dihedral: 40 9 31 10 6.154 5.258 Dihedral: 10 31 23 28 -6.659 -5.341 Dihedral: 28 23 12 14 5.780 4.829 Dihedral: 14 12 6 13 -6.484 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 131 -18979.0075896 -0.0001308 0.001089 0.020509 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.616014Ha -20.4336035Ha 1.44E-02 122.2m 1 Ef -18978.609389Ha -20.4269788Ha 1.12E-02 122.3m 2 Ef -18978.617022Ha -20.4346124Ha 2.46E-03 122.3m 3 Ef -18978.616356Ha -20.4339455Ha 1.22E-03 122.4m 4 Ef -18978.616244Ha -20.4338341Ha 8.20E-04 122.4m 5 Ef -18978.616207Ha -20.4337973Ha 5.64E-04 122.5m 6 Ef -18978.616203Ha -20.4337931Ha 9.11E-05 122.5m 7 Ef -18978.616224Ha -20.4338140Ha 3.76E-05 122.5m 8 Ef -18978.616228Ha -20.4338180Ha 1.88E-05 122.6m 9 Ef -18978.616230Ha -20.4338195Ha 1.05E-05 122.6m 10 Ef -18978.616230Ha -20.4338204Ha 5.97E-06 122.7m 11 Ef -18978.616231Ha -20.4338214Ha 2.52E-06 122.7m 12 Ef -18978.616232Ha -20.4338220Ha 1.10E-06 122.8m 13 Ef -18978.616232Ha -20.4338221Ha 6.66E-07 122.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16918Ha -4.604eV Energy of Lowest Unoccupied Molecular Orbital: -0.11367Ha -3.093eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.802300 21.180687 17.701896 -0.000097 -0.000024 -0.000363 df S 14.441539 22.502420 21.430455 0.000140 -0.000259 -0.000037 df Au 15.883860 18.615490 8.777590 -0.000186 0.000301 -0.000307 df S 13.334080 19.136405 4.985309 0.000188 0.000102 0.000207 df Au 18.032152 24.298208 13.266481 0.000220 0.000066 -0.000126 df Au 21.809444 26.642990 16.277909 0.002769 0.006268 0.000323 df Au 13.687086 25.295853 10.256839 -0.004465 0.004409 -0.000322 df Au 14.682334 15.476713 13.208483 -0.000036 0.000220 0.000525 df Au 10.738425 17.597863 16.180118 -0.006295 -0.000507 -0.000268 df Au 15.995081 11.219944 10.185034 -0.001271 -0.006400 0.000113 df Au 23.322657 22.522789 13.330634 -0.000178 0.000123 0.000142 df Au 27.368977 20.295367 15.611730 -0.006132 -0.001904 0.000692 df Au 22.019333 26.917116 10.970204 -0.003172 -0.005776 -0.000269 df Au 27.040173 20.273322 10.303834 0.006740 0.002307 -0.000169 df Au 13.601726 20.931861 13.233762 0.000184 0.000145 0.000059 df S 9.103245 15.639701 19.921686 0.000028 -0.000123 0.000161 df S 29.078920 18.872035 6.513191 -0.000161 -0.000176 -0.000234 df Au 24.011716 16.956031 13.273537 -0.000123 -0.000126 -0.000229 df Au 21.899836 19.523485 17.752964 -0.000278 0.000064 0.000463 df S 24.182705 20.792454 21.543522 0.000246 0.000787 -0.000716 df Au 20.213139 21.763916 8.823885 -0.000134 0.000285 0.000006 df S 21.947972 23.744345 5.048920 -0.000251 0.000242 0.000450 df Au 24.138583 12.465114 16.206817 0.004046 -0.006181 -0.000783 df S 21.377161 31.192386 9.372243 -0.000354 0.000224 0.000173 df S 20.961149 28.884078 20.115248 0.000055 -0.000081 0.000054 df Au 19.806338 13.287524 13.233489 0.000032 0.000450 -0.000051 df S 26.479550 12.114462 20.073515 0.000438 0.000726 0.000494 df Au 24.299181 12.222788 10.920869 -0.003500 0.005577 -0.000249 df S 28.330318 10.542182 9.411182 0.000666 0.000246 -0.000145 df S 31.453952 18.827719 17.152525 0.000008 -0.000514 -0.000274 df Au 15.845755 10.837942 15.479445 0.000736 0.005816 0.000438 df S 12.562780 8.028122 17.044811 -0.000313 0.000209 0.000103 df S 13.864179 10.135364 6.324935 -0.000328 0.000296 -0.000220 df S 13.860841 27.611413 6.368856 -0.000403 0.000031 -0.000075 df Au 17.920673 15.958427 17.690954 0.000002 0.000650 -0.000039 df S 17.827047 13.303176 21.448644 0.000294 -0.000061 0.000552 df Au 20.793570 16.442980 8.780702 0.000419 -0.000133 -0.000257 df S 21.622851 13.936943 5.003401 -0.000296 -0.000489 0.000329 df Au 13.412351 25.527422 15.561210 0.004402 -0.004271 0.000823 df Au 10.442200 17.621053 10.869975 0.006096 0.000082 -0.000677 df S 7.059616 14.934598 9.309007 0.000018 -0.000476 -0.000124 df S 12.647904 29.759981 17.182396 0.000200 -0.000003 -0.000200 df Au 10.846619 11.826119 18.531252 0.000085 0.000153 -0.000077 df Au 10.462068 12.549349 7.785674 0.000073 0.000299 0.000061 df Au 16.796199 29.309815 18.673505 -0.000076 -0.000371 -0.000296 df Au 17.618592 29.399865 7.867306 0.000264 -0.000198 0.000331 df Au 28.952272 15.502553 18.673176 -0.000346 0.000163 -0.000011 df Au 28.719804 14.699875 7.935392 -0.000061 -0.000311 0.000373 df Au 20.844967 10.092159 7.112507 0.000277 0.000111 -0.000186 df S 19.979335 6.098157 8.904898 0.000175 -0.000234 -0.000012 df Au 20.902881 6.597957 13.221857 -0.000060 0.000106 0.000262 df Au 19.787340 9.908887 19.330371 -0.000075 -0.000254 -0.000152 df S 21.907812 6.420578 17.538689 0.000062 0.000416 -0.000060 df Au 25.658392 25.044610 7.146683 0.000265 0.000733 -0.000336 df S 29.513713 26.268781 9.029709 -0.000296 0.000321 0.000086 df Au 28.569115 26.768882 13.343090 -0.000288 -0.000119 0.000018 df Au 26.166574 24.174316 19.443305 -0.000073 -0.001363 0.000542 df S 28.169079 27.751853 17.653965 0.000253 0.000603 -0.000752 df Au 10.304009 21.685025 7.036770 -0.000246 -0.000419 -0.000489 df S 7.206650 24.379305 8.797963 -0.000270 0.000321 0.000098 df Au 7.128430 23.334800 13.110658 0.000309 0.000001 0.000095 df Au 10.530132 22.548003 19.282052 -0.000296 0.000609 0.000181 df S 6.470517 22.505259 17.422695 -0.000010 0.000304 -0.000014 df Au 18.940439 18.914206 13.255779 0.000372 0.000190 0.000435 df C 5.562323 16.273693 6.477624 0.000174 -0.000013 0.000372 df C 12.914021 6.819984 6.727097 0.000017 0.000440 -0.000014 df C 5.685801 15.372884 19.388417 0.000568 0.000013 0.000064 df C 13.603252 6.286011 19.864172 0.000111 -0.000412 0.000447 df C 4.790848 25.305616 18.592172 0.000126 -0.000641 -0.000048 df C 4.129413 23.348452 7.568572 0.000326 0.000183 0.000079 df C 15.182642 21.375282 3.084051 0.000573 0.000470 -0.000312 df C 14.283670 19.641173 23.385569 -0.000127 0.000139 -0.000054 df C 10.659420 29.699146 20.031191 -0.000449 0.000325 0.000480 df C 22.453062 31.980422 19.653632 -0.000425 -0.000878 -0.000040 df C 23.271033 31.764819 6.513217 0.000534 0.000317 -0.000634 df C 11.445672 30.080453 6.655055 0.000643 -0.000635 0.000031 df C 22.953894 21.043929 3.104853 0.000306 -0.001071 -0.000640 df C 30.201464 29.494860 7.952440 -0.000041 -0.000844 0.000036 df C 31.426792 27.764690 18.855168 -0.000486 0.000070 0.000022 df C 21.745602 22.331050 23.482785 -0.000362 0.000268 0.000478 df C 32.456807 20.595169 19.970778 0.000284 0.000304 0.000562 df C 28.444598 9.282324 19.640455 0.000096 -0.000012 -0.000129 df C 27.916234 8.580740 6.574011 0.000041 -0.000044 0.000280 df C 32.406218 19.761661 6.920538 -0.000787 -0.000219 0.000107 df C 18.784141 14.402691 3.056476 -0.000717 0.000205 -0.000655 df C 22.445564 3.946921 7.750682 -0.000082 0.000019 -0.000077 df C 20.312921 3.549093 18.666380 -0.000222 -0.000591 0.000198 df C 20.339496 14.596288 23.459070 -0.000282 -0.000169 -0.000002 df H 4.804005 14.710752 5.345214 -0.000242 0.000043 0.000316 df H 6.896872 17.394285 5.357807 -0.000093 0.000012 -0.000324 df H 3.998813 17.474361 7.117530 -0.000062 0.000223 0.000013 df H 12.132054 6.494387 8.615771 -0.000230 0.000434 0.000315 df H 14.612180 5.662247 6.446780 0.000383 0.000056 -0.000414 df H 11.495139 6.378344 5.280526 -0.000326 -0.000123 -0.000087 df H 4.934165 14.009263 20.759565 0.000337 -0.000489 0.000261 df H 5.276340 14.749292 17.457861 0.000196 -0.000013 -0.000372 df H 4.868582 17.252098 19.712100 0.000031 0.000359 0.000305 df H 14.471045 4.524420 19.201622 -0.000175 0.000108 -0.000227 df H 11.932220 5.840645 21.007986 -0.000019 -0.000152 -0.000227 df H 14.972327 7.372985 20.974202 -0.000017 -0.000203 -0.000050 df H 4.630379 25.134871 20.652386 -0.000048 -0.000121 0.000049 df H 2.904272 25.308802 17.732292 -0.000117 -0.000041 -0.000150 df H 5.791807 27.044355 18.097203 -0.000260 -0.000051 0.000240 df H 3.723766 21.386704 8.078318 -0.000475 -0.000281 -0.000360 df H 4.180383 23.551635 5.504909 0.000178 -0.000053 -0.000319 df H 2.682920 24.600665 8.371398 -0.000358 0.000202 0.000203 df H 13.936996 22.195314 1.646782 0.000156 -0.000275 0.000615 df H 16.695192 20.291373 2.173110 -0.000085 0.000136 0.000193 df H 15.998633 22.875500 4.248100 -0.000204 -0.000337 -0.000201 df H 16.165003 19.361810 24.211105 0.000064 -0.000018 0.000060 df H 13.754483 17.974338 22.279986 0.000077 -0.000394 0.000045 df H 12.899094 19.967690 24.894660 -0.000018 0.000311 0.000136 df H 10.949859 27.965621 21.124001 -0.000223 0.000333 -0.000219 df H 8.686472 29.807666 19.406957 0.000174 -0.000243 -0.000075 df H 11.123862 31.363134 21.176847 0.000332 -0.000062 -0.000282 df H 22.033904 32.742064 17.775110 -0.000049 -0.000158 -0.000263 df H 24.499477 31.708144 19.855153 0.000234 -0.000135 0.000005 df H 21.742478 33.261279 21.121435 -0.000375 -0.000077 0.000044 df H 22.273573 33.154669 5.342899 -0.000247 -0.000197 0.000391 df H 23.578333 30.013053 5.453862 -0.000293 0.000109 0.000206 df H 25.088531 32.549070 7.125850 -0.000172 -0.000111 0.000047 df H 9.607810 29.178758 6.324932 -0.000045 -0.000211 -0.000379 df H 11.820426 31.511153 5.201809 0.000385 0.000081 -0.000040 df H 11.477695 30.944919 8.534261 0.000307 -0.000223 0.000295 df H 24.047163 21.775647 1.500129 -0.000083 0.000453 -0.000558 df H 21.224228 20.127007 2.422953 -0.000492 0.000168 -0.000079 df H 24.088523 19.697314 4.193697 0.000400 -0.000356 0.000650 df H 30.373026 29.455465 5.885248 0.000086 0.000004 -0.000496 df H 32.005972 30.062793 8.805667 0.000441 -0.000068 0.000456 df H 28.712427 30.811011 8.524575 0.000044 0.000415 0.000051 df H 32.394098 29.406778 18.036125 0.000330 0.000151 -0.000113 df H 32.423607 26.029780 18.338257 0.000206 -0.000149 0.000049 df H 31.334913 27.954088 20.919258 -0.000136 0.000170 0.000513 df H 20.657941 20.823280 24.398067 0.000090 0.000163 -0.000122 df H 20.484761 23.499930 22.335194 0.000202 -0.000646 0.000183 df H 22.684151 23.490731 24.921238 -0.000051 -0.000142 -0.000082 df H 33.622290 22.176288 19.310108 -0.000146 -0.000280 -0.000117 df H 33.609267 19.342283 21.154169 0.000139 0.000051 -0.000337 df H 30.834907 21.312917 21.039267 0.000190 0.000197 -0.000106 df H 29.449130 9.345995 17.832657 -0.000170 0.000302 -0.000080 df H 27.175300 7.644179 19.683312 0.000018 0.000301 -0.000263 df H 29.791588 9.200529 21.214493 -0.000250 0.000223 0.000086 df H 27.623315 6.630252 7.214905 -0.000065 -0.000496 0.000183 df H 29.656024 8.675988 5.449819 0.000200 -0.000291 -0.000038 df H 26.295094 9.200712 5.443084 -0.000092 -0.000060 -0.000267 df H 32.518066 21.816225 6.656302 -0.000328 0.000344 -0.000534 df H 33.513993 18.788064 5.461865 -0.000086 -0.000240 -0.000195 df H 33.090845 19.247619 8.805356 -0.000087 -0.000350 0.000561 df H 18.683889 12.856898 1.680650 0.000360 -0.000041 0.000547 df H 19.018998 16.211729 2.072403 -0.000018 -0.000080 0.000131 df H 17.068688 14.446493 4.208256 0.000474 0.000216 -0.000042 df H 22.387615 3.965027 5.679001 -0.000054 0.000274 -0.000079 df H 21.999363 2.050360 8.459193 -0.000275 0.000213 0.000081 df H 24.313538 4.526870 8.416985 0.000101 -0.000101 -0.000005 df H 20.327085 3.591947 20.737129 0.000325 0.000272 -0.000312 df H 21.417752 1.932794 17.985857 0.000171 0.000539 0.000183 df H 18.375331 3.431928 17.958399 0.000145 -0.000208 -0.000260 df H 22.103448 14.876600 22.414909 0.000013 0.000099 0.000139 df H 20.643613 13.278886 25.030883 -0.000274 0.000005 -0.000081 df H 19.670490 16.416883 24.190302 0.000139 0.000097 -0.000017 df binding energy -20.8253030Ha -566.68557eV -13068.336kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.8286340Ha Electrostatic = -2.2620639Ha Exchange-correlation = 7.3509534Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3914808Ha ===================== Total DFT-D energy = -18979.0077130Ha Total Energy Binding E Time Iter Ef -18979.007713Ha -20.8253030Ha 123.1m 15 Df binding energy extrapolated to T=0K -20.8253030 Ha -566.68557 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 132 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.891394 11.208337 9.367440 2 S 7.642133 11.907768 11.340509 3 Au 8.405377 9.850893 4.644900 4 S 7.056091 10.126550 2.638112 5 Au 9.542204 12.858058 7.020320 6 Au 11.541061 14.098863 8.613898 7 Au 7.242894 13.385989 5.427686 8 Au 7.769556 8.189924 6.989628 9 Au 5.682530 9.312388 8.562150 10 Au 8.464232 5.937339 5.389688 11 Au 12.341818 11.918546 7.054267 12 Au 14.483039 10.739846 8.261372 13 Au 11.652129 14.243924 5.805182 14 Au 14.309043 10.728180 5.452554 15 Au 7.197724 11.076664 7.003005 16 S 4.817230 8.276173 10.542102 17 S 15.387902 9.986651 3.446632 18 Au 12.706453 8.972745 7.024053 19 Au 11.588894 10.331383 9.394464 20 S 12.796937 11.002893 11.400341 21 Au 10.696333 11.516968 4.669399 22 S 11.614366 12.564966 2.671774 23 Au 12.773588 6.596254 8.576278 24 S 11.312307 16.506300 4.959578 25 S 11.092162 15.284796 10.644531 26 Au 10.481063 7.031455 7.002861 27 S 14.012375 6.410697 10.622447 28 Au 12.858573 6.468021 5.779075 29 S 14.991759 5.578683 4.980183 30 S 16.644715 9.963200 9.076725 31 Au 8.385213 5.735192 8.191369 32 S 6.647937 4.248299 9.019725 33 S 7.336607 5.363404 3.347011 34 S 7.334841 14.611330 3.370254 35 Au 9.483212 8.444836 9.361650 36 S 9.433667 7.039738 11.350134 37 Au 11.003483 8.701251 4.646547 38 S 11.442320 7.375112 2.647686 39 Au 7.097510 13.508530 8.234638 40 Au 5.525774 9.324660 5.752143 41 S 3.735788 7.903049 4.926115 42 S 6.692982 15.748304 9.092532 43 Au 5.739783 6.258113 9.806316 44 Au 5.536288 6.640829 4.120001 45 Au 8.888166 15.510086 9.881593 46 Au 9.323358 15.557738 4.163199 47 Au 15.320883 8.203598 9.881419 48 Au 15.197866 7.778839 4.199229 49 Au 11.030682 5.340541 3.763776 50 S 10.572609 3.227006 4.712269 51 Au 11.061328 3.491488 6.996705 52 Au 10.471009 5.243557 10.229192 53 S 11.593115 3.397624 9.281074 54 Au 13.577836 13.253037 3.781862 55 S 15.617985 13.900840 4.778316 56 Au 15.118125 14.165482 7.060859 57 Au 13.846755 12.792497 10.288954 58 S 14.906435 14.685648 9.342076 59 Au 5.452647 11.475221 3.723698 60 S 3.813595 12.900973 4.655681 61 Au 3.772203 12.348244 6.937861 62 Au 5.572306 11.931889 10.203622 63 S 3.424050 11.909270 9.219693 64 Au 10.022849 10.008967 7.014656 65 C 2.943454 8.611667 3.427811 66 C 6.833805 3.608980 3.559826 67 C 3.008796 8.134980 10.259908 68 C 7.198531 3.326414 10.511667 69 C 2.535208 13.391155 9.838554 70 C 2.185191 12.355469 4.005116 71 C 8.034308 11.311312 1.632010 72 C 7.558593 10.393661 12.375110 73 C 5.640722 15.716111 10.600050 74 C 11.881648 16.923311 10.400254 75 C 12.314500 16.809218 3.446646 76 C 6.056789 15.917890 3.521703 77 C 12.146678 11.135968 1.643017 78 C 15.981927 15.608008 4.208250 79 C 16.630342 14.692441 9.977725 80 C 11.507277 11.817083 12.426555 81 C 17.175403 10.898494 10.568081 82 C 15.052233 4.911994 10.393281 83 C 14.772635 4.540732 3.478817 84 C 17.148632 10.457421 3.662191 85 C 9.940139 7.621576 1.617417 86 C 11.877681 2.088621 4.101484 87 C 10.749135 1.878099 9.877823 88 C 10.763198 7.724023 12.414005 89 H 2.542170 7.784595 2.828565 90 H 3.649668 9.204659 2.835229 91 H 2.116081 9.247034 3.766435 92 H 6.420006 3.436682 4.559269 93 H 7.732432 2.996332 3.411489 94 H 6.082966 3.375274 2.794334 95 H 2.611048 7.413383 10.985489 96 H 2.792119 7.804989 9.238302 97 H 2.576343 9.129417 10.431194 98 H 7.657747 2.394220 10.161061 99 H 6.314259 3.090736 11.116947 100 H 7.923014 3.901616 11.099070 101 H 2.450291 13.300801 10.928772 102 H 1.536875 13.392841 9.383525 103 H 3.064892 14.311256 9.576628 104 H 1.970532 11.317356 4.274862 105 H 2.212163 12.462989 2.913072 106 H 1.419740 13.018111 4.429953 107 H 7.375141 11.745255 0.871440 108 H 8.834715 10.737732 1.149960 109 H 8.466112 12.105193 2.247998 110 H 8.554151 10.245828 12.811965 111 H 7.278559 9.511610 11.790061 112 H 6.825907 10.566447 13.173687 113 H 5.794416 14.798769 11.178340 114 H 4.596683 15.773538 10.269720 115 H 5.886494 16.596656 11.206305 116 H 11.659840 17.326354 9.406183 117 H 12.964565 16.779227 10.506895 118 H 11.505624 17.601111 11.176982 119 H 11.786667 17.544695 2.827340 120 H 12.477116 15.882224 2.886060 121 H 13.276279 17.224226 3.770838 122 H 5.084234 15.440734 3.347010 123 H 6.255100 16.674984 2.752679 124 H 6.073735 16.375346 4.516137 125 H 12.725211 11.523176 0.793834 126 H 11.231378 10.650753 1.282172 127 H 12.747097 10.423370 2.219209 128 H 16.072713 15.587161 3.114339 129 H 16.936831 15.908545 4.659758 130 H 15.193962 16.304485 4.511011 131 H 17.142218 15.561397 9.544306 132 H 17.157834 13.774366 9.704188 133 H 16.581722 14.792666 11.069995 134 H 10.931712 11.019205 12.910901 135 H 10.840069 12.435628 11.819276 136 H 12.003936 12.430759 13.187751 137 H 17.792150 11.735186 10.218469 138 H 17.785258 10.235495 11.194304 139 H 16.317130 11.278310 11.133500 140 H 15.583808 4.945688 9.436636 141 H 14.380549 4.045125 10.415960 142 H 15.765030 4.868710 11.226226 143 H 14.617629 3.508578 3.817963 144 H 15.693292 4.591135 2.883920 145 H 13.914764 4.868807 2.880356 146 H 17.207819 11.544649 3.522363 147 H 17.734842 9.942215 2.890294 148 H 17.510921 10.185401 4.659594 149 H 9.887088 6.803577 0.889362 150 H 10.064420 8.578877 1.096668 151 H 9.032361 7.644755 2.226913 152 H 11.847016 2.098202 3.005198 153 H 11.641561 1.085004 4.476412 154 H 12.866170 2.395516 4.454077 155 H 10.756630 1.900776 10.973616 156 H 11.333786 1.022790 9.517705 157 H 9.723806 1.816098 9.503175 158 H 11.696641 7.872358 11.861459 159 H 10.924130 7.026884 13.245773 160 H 10.409175 8.687440 12.800956 ---------------------------------------------------------------------- Energy is -20.825302968 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.499 4.544 Dihedral: 7 39 9 40 -6.721 -5.496 Dihedral: 40 9 31 10 6.175 5.258 Dihedral: 10 31 23 28 -6.656 -5.341 Dihedral: 28 23 12 14 5.799 4.829 Dihedral: 14 12 6 13 -6.482 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 132 -18979.0077130 -0.0001234 0.001363 0.009916 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.616231Ha -20.4338205Ha 1.44E-02 123.2m 1 Ef -18978.609550Ha -20.4271398Ha 1.12E-02 123.2m 2 Ef -18978.617165Ha -20.4347550Ha 2.46E-03 123.2m 3 Ef -18978.616491Ha -20.4340806Ha 1.19E-03 123.3m 4 Ef -18978.616382Ha -20.4339723Ha 8.03E-04 123.3m 5 Ef -18978.616349Ha -20.4339386Ha 5.59E-04 123.4m 6 Ef -18978.616347Ha -20.4339371Ha 9.11E-05 123.4m 7 Ef -18978.616368Ha -20.4339583Ha 3.75E-05 123.5m 8 Ef -18978.616372Ha -20.4339621Ha 1.86E-05 123.5m 9 Ef -18978.616374Ha -20.4339635Ha 1.04E-05 123.6m 10 Ef -18978.616375Ha -20.4339647Ha 5.27E-06 123.6m 11 Ef -18978.616376Ha -20.4339657Ha 2.39E-06 123.7m 12 Ef -18978.616376Ha -20.4339662Ha 1.04E-06 123.7m 13 Ef -18978.616376Ha -20.4339664Ha 6.31E-07 123.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16922Ha -4.605eV Energy of Lowest Unoccupied Molecular Orbital: -0.11367Ha -3.093eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.800069 21.175989 17.696390 -0.000214 -0.000007 -0.000481 df S 14.440965 22.497728 21.425094 0.000188 -0.000435 -0.000182 df Au 15.882557 18.615541 8.779749 -0.000071 0.000234 -0.000152 df S 13.333395 19.137462 4.985083 0.000109 0.000308 0.000131 df Au 18.033748 24.297110 13.265972 0.000402 0.000180 -0.000119 df Au 21.809792 26.643562 16.270427 0.002667 0.006171 0.000204 df Au 13.687929 25.300879 10.261443 -0.004465 0.004371 -0.000116 df Au 14.684882 15.478823 13.203515 0.000189 0.000140 0.000271 df Au 10.740594 17.599905 16.180640 -0.006220 -0.000308 -0.000465 df Au 15.988314 11.222111 10.188677 -0.001482 -0.006244 0.000061 df Au 23.322154 22.520857 13.327953 -0.000199 0.000032 0.000118 df Au 27.368682 20.295321 15.612320 -0.006033 -0.001950 0.000598 df Au 22.016546 26.915353 10.964114 -0.003193 -0.005827 -0.000258 df Au 27.039821 20.267314 10.307020 0.006556 0.002228 0.000066 df Au 13.596371 20.936502 13.234401 0.000088 0.000209 0.000136 df S 9.101649 15.637109 19.922383 0.000232 -0.000322 0.000431 df S 29.082235 18.875154 6.513693 -0.000385 -0.000307 -0.000389 df Au 24.009473 16.955297 13.273749 -0.000263 -0.000038 -0.000264 df Au 21.901889 19.523562 17.751989 -0.000158 0.000087 0.000395 df S 24.182311 20.790982 21.544925 0.000176 0.000887 -0.000708 df Au 20.213261 21.759322 8.825347 -0.000105 0.000199 0.000039 df S 21.946557 23.744873 5.053524 -0.000717 0.000138 0.000458 df Au 24.138146 12.466719 16.207637 0.004002 -0.006082 -0.000765 df S 21.376044 31.193512 9.368732 -0.000245 0.000303 -0.000206 df S 20.965340 28.885285 20.107023 -0.000090 -0.000169 -0.000028 df Au 19.807735 13.282776 13.233429 -0.000000 0.000419 -0.000004 df S 26.481607 12.110578 20.072415 0.000695 0.000570 0.000449 df Au 24.301923 12.222985 10.919267 -0.003512 0.005542 -0.000328 df S 28.334926 10.545946 9.408242 0.000858 0.000401 -0.000227 df S 31.450555 18.826758 17.157239 -0.000038 -0.000494 -0.000026 df Au 15.844091 10.845363 15.485103 0.000813 0.005943 0.000464 df S 12.562969 8.027360 17.043837 -0.000319 -0.000012 0.000326 df S 13.866678 10.131154 6.328465 -0.000268 0.000649 -0.000122 df S 13.858099 27.611494 6.369091 -0.000350 -0.000130 -0.000347 df Au 17.922674 15.954887 17.690637 0.000021 0.000655 -0.000079 df S 17.827986 13.299509 21.450191 0.000381 -0.000028 0.000749 df Au 20.790135 16.440150 8.782314 0.000267 0.000092 0.000035 df S 21.624036 13.933558 5.000146 -0.000306 -0.000855 0.000076 df Au 13.415940 25.532821 15.564016 0.004389 -0.004175 0.000821 df Au 10.439785 17.620088 10.871958 0.006095 0.000053 -0.000561 df S 7.061574 14.930574 9.304671 0.000011 -0.000485 -0.000321 df S 12.650375 29.764867 17.186121 0.000237 0.000008 0.000002 df Au 10.843416 11.825731 18.527219 0.000017 0.000238 -0.000086 df Au 10.463705 12.543535 7.786106 0.000147 0.000171 0.000114 df Au 16.799434 29.315271 18.671465 -0.000107 -0.000316 -0.000363 df Au 17.615828 29.403647 7.866596 0.000323 -0.000056 0.000427 df Au 28.951488 15.500664 18.676280 -0.000372 0.000200 0.000018 df Au 28.723585 14.703237 7.936692 -0.000059 -0.000410 0.000503 df Au 20.846859 10.091798 7.111187 0.000321 0.000234 -0.000255 df S 19.980329 6.098998 8.905656 0.000270 -0.000146 0.000128 df Au 20.901941 6.599115 13.221112 -0.000123 0.000119 0.000152 df Au 19.787563 9.904854 19.330765 -0.000072 -0.000455 -0.000199 df S 21.908379 6.419346 17.537333 0.000129 0.000555 -0.000129 df Au 25.661552 25.043160 7.148783 0.000410 0.000697 -0.000378 df S 29.516505 26.268922 9.033542 -0.000258 0.000317 0.000237 df Au 28.566288 26.766812 13.346876 -0.000359 -0.000116 0.000381 df Au 26.166201 24.173629 19.449392 -0.000237 -0.001418 0.000817 df S 28.166940 27.750482 17.654347 0.000338 0.000546 -0.001132 df Au 10.304518 21.686784 7.033420 -0.000205 -0.000338 -0.000696 df S 7.210945 24.380213 8.799608 0.000085 0.000308 0.000094 df Au 7.129716 23.331937 13.110796 0.000239 0.000034 -0.000062 df Au 10.528438 22.544383 19.280792 -0.000383 0.000538 0.000234 df S 6.469253 22.502384 17.423986 0.000250 -0.000023 0.000123 df Au 18.941054 18.910210 13.256687 0.000483 -0.000004 0.000443 df C 5.565142 16.271549 6.474251 0.000191 -0.000098 0.000392 df C 12.915884 6.814329 6.729644 0.000072 0.000101 0.000041 df C 5.682736 15.373995 19.384497 0.000152 0.000116 0.000009 df C 13.603648 6.291629 19.865137 0.000104 -0.000467 0.000205 df C 4.792071 25.307950 18.590228 0.000014 -0.000356 -0.000003 df C 4.130926 23.348779 7.572962 -0.000087 0.000134 -0.000038 df C 15.179219 21.377105 3.085316 0.000221 -0.000043 -0.000069 df C 14.282212 19.639150 23.382363 -0.000149 0.000588 -0.000343 df C 10.662414 29.697979 20.033574 -0.000438 0.000327 0.000308 df C 22.457375 31.983388 19.651212 -0.000210 -0.000681 -0.000058 df C 23.270028 31.764335 6.511977 0.000514 0.000433 -0.000426 df C 11.441785 30.080675 6.657633 0.000334 -0.000432 0.000062 df C 22.955737 21.045599 3.110098 0.000572 -0.001329 -0.000746 df C 30.200411 29.496476 7.953016 0.000143 -0.000195 -0.000155 df C 31.426361 27.764764 18.852890 -0.000012 0.000142 0.000225 df C 21.747857 22.334515 23.480043 0.000268 -0.000157 0.000083 df C 32.454966 20.593010 19.973868 0.000479 0.000382 0.000612 df C 28.443657 9.278712 19.639329 -0.000076 0.000437 -0.000004 df C 27.915424 8.585527 6.570137 0.000025 -0.000249 -0.000006 df C 32.411012 19.765370 6.923509 -0.000515 -0.000033 0.000134 df C 18.784153 14.399975 3.057307 -0.000120 0.000346 -0.000309 df C 22.446270 3.946224 7.751596 0.000272 -0.000283 -0.000225 df C 20.309998 3.549965 18.666066 -0.000290 -0.000364 0.000221 df C 20.341713 14.594721 23.455856 -0.000526 -0.000373 -0.000283 df H 4.811254 14.709433 5.337519 -0.000281 0.000002 0.000293 df H 6.899443 17.397880 5.359234 0.000042 0.000058 -0.000355 df H 3.998030 17.466782 7.116726 -0.000151 0.000218 0.000129 df H 12.129590 6.487543 8.616165 -0.000283 0.000385 0.000239 df H 14.613332 5.656875 6.450101 0.000134 0.000179 -0.000460 df H 11.500118 6.374505 5.280336 -0.000152 -0.000080 0.000054 df H 4.930115 14.014476 20.758653 0.000435 -0.000391 0.000249 df H 5.276202 14.745495 17.454827 0.000233 -0.000086 -0.000430 df H 4.867582 17.254332 19.704564 0.000060 0.000261 0.000360 df H 14.469630 4.528254 19.206989 -0.000266 0.000300 -0.000134 df H 11.932869 5.850385 21.010257 0.000051 -0.000098 -0.000349 df H 14.974238 7.379513 20.972668 0.000027 -0.000202 -0.000028 df H 4.637214 25.141718 20.650972 0.000029 -0.000103 -0.000033 df H 2.903312 25.308948 17.734743 -0.000197 -0.000067 -0.000150 df H 5.792861 27.044966 18.089476 -0.000284 -0.000067 0.000304 df H 3.726792 21.388405 8.087248 -0.000398 -0.000112 -0.000373 df H 4.184461 23.546385 5.509428 0.000304 -0.000104 -0.000137 df H 2.684847 24.602428 8.373602 -0.000344 0.000127 0.000217 df H 13.932854 22.196577 1.647788 0.000128 -0.000240 0.000515 df H 16.694385 20.298633 2.171200 0.000030 0.000212 0.000009 df H 15.993703 22.879892 4.248995 -0.000057 -0.000069 -0.000043 df H 16.164345 19.361680 24.209313 0.000372 0.000045 0.000247 df H 13.752524 17.970827 22.277477 -0.000131 -0.000615 -0.000118 df H 12.897072 19.962402 24.893046 -0.000216 0.000153 0.000434 df H 10.952102 27.962145 21.122991 -0.000222 0.000293 -0.000227 df H 8.690300 29.809110 19.409684 0.000444 -0.000132 0.000067 df H 11.123470 31.360202 21.182372 0.000145 -0.000148 -0.000411 df H 22.034626 32.749437 17.775236 -0.000097 -0.000184 -0.000290 df H 24.503936 31.712663 19.851132 0.000187 -0.000072 0.000042 df H 21.745698 33.257459 21.124009 -0.000392 -0.000225 0.000050 df H 22.271577 33.149630 5.338172 -0.000180 -0.000402 0.000474 df H 23.579540 30.011444 5.456015 -0.000361 0.000235 0.000299 df H 25.085999 32.551433 7.123932 -0.000306 -0.000186 0.000001 df H 9.604297 29.178125 6.333136 0.000194 -0.000074 -0.000314 df H 11.814376 31.506138 5.199623 0.000410 -0.000176 0.000040 df H 11.477454 30.948882 8.534857 0.000260 -0.000250 0.000259 df H 24.048214 21.772012 1.504129 -0.000390 0.000072 -0.000348 df H 21.225870 20.133339 2.429191 0.000121 0.000683 0.000206 df H 24.086394 19.697704 4.198506 0.000087 -0.000068 0.000327 df H 30.366516 29.455825 5.886142 0.000029 -0.000006 -0.000296 df H 32.005335 30.064729 8.803161 0.000264 -0.000235 0.000372 df H 28.709203 30.806878 8.528409 0.000176 0.000034 -0.000034 df H 32.389701 29.408700 18.034987 0.000154 -0.000033 -0.000096 df H 32.420644 26.031602 18.329427 -0.000095 0.000122 0.000062 df H 31.335743 27.947982 20.916772 -0.000178 0.000086 0.000276 df H 20.653733 20.832433 24.398739 -0.000064 0.000135 0.000119 df H 20.489392 23.506803 22.330756 -0.000072 -0.000370 -0.000042 df H 22.685787 23.494261 24.920071 -0.000036 -0.000011 0.000173 df H 33.623016 22.170725 19.314610 -0.000535 -0.000665 0.000119 df H 33.602624 19.337933 21.157365 -0.000087 0.000226 -0.000618 df H 30.835597 21.316609 21.040278 0.000543 0.000204 -0.000319 df H 29.447020 9.336091 17.829791 -0.000045 0.000159 -0.000286 df H 27.172538 7.641073 19.685250 -0.000162 0.000126 -0.000321 df H 29.792394 9.198065 21.212522 -0.000160 0.000281 0.000217 df H 27.626831 6.635190 7.212680 -0.000089 -0.000400 0.000246 df H 29.652941 8.685903 5.443709 0.000160 -0.000170 0.000129 df H 26.290034 9.203972 5.444626 -0.000122 -0.000068 -0.000221 df H 32.523293 21.820048 6.662448 -0.000295 0.000268 -0.000562 df H 33.516248 18.793892 5.461940 -0.000187 -0.000217 -0.000141 df H 33.097248 19.246466 8.806589 -0.000005 -0.000380 0.000593 df H 18.683079 12.855612 1.678621 0.000299 -0.000181 0.000362 df H 19.013924 16.209987 2.071910 -0.000034 0.000081 -0.000156 df H 17.067359 14.438263 4.209842 0.000037 0.000111 0.000172 df H 22.385263 3.963729 5.680775 -0.000123 0.000331 0.000174 df H 22.003156 2.050662 8.462819 -0.000173 0.000393 0.000023 df H 24.312197 4.529970 8.416544 -0.000328 -0.000148 -0.000054 df H 20.326196 3.591226 20.737078 0.000283 0.000245 -0.000220 df H 21.409701 1.930850 17.982964 0.000136 0.000417 0.000116 df H 18.371527 3.435255 17.960502 0.000216 -0.000304 -0.000238 df H 22.104271 14.877416 22.407774 0.000308 0.000152 -0.000114 df H 20.649978 13.277853 25.028553 -0.000260 -0.000203 0.000180 df H 19.670188 16.415295 24.187886 -0.000060 0.000375 0.000093 df binding energy -20.8253803Ha -566.68767eV -13068.384kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.8434088Ha Electrostatic = -2.2487999Ha Exchange-correlation = 7.3523200Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3914139Ha ===================== Total DFT-D energy = -18979.0077903Ha Total Energy Binding E Time Iter Ef -18979.007790Ha -20.8253803Ha 124.0m 15 Df binding energy extrapolated to T=0K -20.8253803 Ha -566.68767 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 133 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.890214 11.205851 9.364526 2 S 7.641830 11.905285 11.337672 3 Au 8.404687 9.850920 4.646043 4 S 7.055729 10.127109 2.637992 5 Au 9.543049 12.857477 7.020050 6 Au 11.541245 14.099166 8.609939 7 Au 7.243340 13.388649 5.430122 8 Au 7.770905 8.191040 6.986999 9 Au 5.683678 9.313468 8.562426 10 Au 8.460651 5.938486 5.391616 11 Au 12.341552 11.917524 7.052849 12 Au 14.482883 10.739821 8.261684 13 Au 11.650654 14.242991 5.801959 14 Au 14.308857 10.725000 5.454240 15 Au 7.194890 11.079120 7.003343 16 S 4.816385 8.274802 10.542471 17 S 15.389656 9.988302 3.446898 18 Au 12.705266 8.972357 7.024165 19 Au 11.589981 10.331424 9.393948 20 S 12.796728 11.002114 11.401083 21 Au 10.696397 11.514537 4.670172 22 S 11.613618 12.565246 2.674210 23 Au 12.773357 6.597104 8.576712 24 S 11.311715 16.506896 4.957720 25 S 11.094380 15.285435 10.640178 26 Au 10.481802 7.028942 7.002829 27 S 14.013463 6.408642 10.621865 28 Au 12.860024 6.468125 5.778227 29 S 14.994197 5.580674 4.978627 30 S 16.642917 9.962691 9.079220 31 Au 8.384332 5.739119 8.194364 32 S 6.648037 4.247896 9.019210 33 S 7.337930 5.361176 3.348880 34 S 7.333390 14.611374 3.370378 35 Au 9.484271 8.442963 9.361482 36 S 9.434164 7.037797 11.350952 37 Au 11.001666 8.699753 4.647400 38 S 11.442947 7.373321 2.645964 39 Au 7.099409 13.511387 8.236122 40 Au 5.524496 9.324149 5.753192 41 S 3.736824 7.900920 4.923820 42 S 6.694290 15.750889 9.094503 43 Au 5.738089 6.257907 9.804182 44 Au 5.537154 6.637753 4.120230 45 Au 8.889878 15.512973 9.880514 46 Au 9.321895 15.559740 4.162824 47 Au 15.320468 8.202598 9.883062 48 Au 15.199867 7.780618 4.199917 49 Au 11.031683 5.340349 3.763078 50 S 10.573135 3.227451 4.712670 51 Au 11.060831 3.492101 6.996311 52 Au 10.471128 5.241423 10.229400 53 S 11.593415 3.396971 9.280357 54 Au 13.579508 13.252269 3.782973 55 S 15.619462 13.900915 4.780345 56 Au 15.116629 14.164387 7.062863 57 Au 13.846557 12.792134 10.292175 58 S 14.905303 14.684923 9.342278 59 Au 5.452916 11.476152 3.721925 60 S 3.815868 12.901453 4.656552 61 Au 3.772883 12.346729 6.937935 62 Au 5.571409 11.929974 10.202956 63 S 3.423381 11.907749 9.220376 64 Au 10.023174 10.006852 7.015137 65 C 2.944947 8.610533 3.426026 66 C 6.834791 3.605987 3.561174 67 C 3.007174 8.135568 10.257834 68 C 7.198741 3.329386 10.512178 69 C 2.535855 13.392390 9.837525 70 C 2.185992 12.355642 4.007439 71 C 8.032497 11.312277 1.632679 72 C 7.557821 10.392591 12.373414 73 C 5.642307 15.715494 10.601311 74 C 11.883931 16.924880 10.398973 75 C 12.313968 16.808962 3.445990 76 C 6.054732 15.918008 3.523068 77 C 12.147653 11.136851 1.645793 78 C 15.981369 15.608863 4.208555 79 C 16.630114 14.692480 9.976520 80 C 11.508470 11.818916 12.425104 81 C 17.174428 10.897352 10.569716 82 C 15.051735 4.910083 10.392685 83 C 14.772206 4.543265 3.476767 84 C 17.151169 10.459383 3.663763 85 C 9.940146 7.620138 1.617857 86 C 11.878055 2.088252 4.101968 87 C 10.747588 1.878561 9.877657 88 C 10.764371 7.723194 12.412305 89 H 2.546006 7.783897 2.824493 90 H 3.651028 9.206562 2.835984 91 H 2.115666 9.243023 3.766009 92 H 6.418702 3.433060 4.559478 93 H 7.733042 2.993489 3.413247 94 H 6.085600 3.373243 2.794233 95 H 2.608905 7.416141 10.985006 96 H 2.792046 7.802980 9.236697 97 H 2.575813 9.130599 10.427206 98 H 7.656999 2.396249 10.163901 99 H 6.314602 3.095891 11.118149 100 H 7.924025 3.905070 11.098258 101 H 2.453908 13.304424 10.928024 102 H 1.536367 13.392919 9.384822 103 H 3.065450 14.311580 9.572538 104 H 1.972134 11.318256 4.279587 105 H 2.214322 12.460210 2.915464 106 H 1.420760 13.019044 4.431119 107 H 7.372949 11.745923 0.871972 108 H 8.834288 10.741574 1.148950 109 H 8.463503 12.107518 2.248471 110 H 8.553803 10.245760 12.811017 111 H 7.277522 9.509752 11.788733 112 H 6.824837 10.563648 13.172833 113 H 5.795603 14.796930 11.177805 114 H 4.598709 15.774302 10.271162 115 H 5.886287 16.595104 11.209229 116 H 11.660222 17.330256 9.406250 117 H 12.966924 16.781619 10.504766 118 H 11.507328 17.599089 11.178344 119 H 11.785611 17.542029 2.824839 120 H 12.477755 15.881372 2.887199 121 H 13.274939 17.225477 3.769823 122 H 5.082375 15.440399 3.351351 123 H 6.251899 16.672330 2.751522 124 H 6.073607 16.377443 4.516452 125 H 12.725767 11.521253 0.795951 126 H 11.232247 10.654104 1.285473 127 H 12.745971 10.423576 2.221753 128 H 16.069268 15.587351 3.114812 129 H 16.936494 15.909569 4.658432 130 H 15.192256 16.302298 4.513039 131 H 17.139891 15.562414 9.543704 132 H 17.156266 13.775331 9.699515 133 H 16.582161 14.789435 11.068679 134 H 10.929485 11.024049 12.911257 135 H 10.842519 12.439264 11.816927 136 H 12.004802 12.432628 13.187134 137 H 17.792534 11.732242 10.220851 138 H 17.781743 10.233194 11.195995 139 H 16.317495 11.280263 11.134035 140 H 15.582692 4.940447 9.435119 141 H 14.379088 4.043482 10.416985 142 H 15.765456 4.867406 11.225183 143 H 14.619489 3.511192 3.816786 144 H 15.691661 4.596382 2.880687 145 H 13.912087 4.870532 2.881172 146 H 17.210586 11.546672 3.525616 147 H 17.736035 9.945299 2.890334 148 H 17.514310 10.184791 4.660246 149 H 9.886660 6.802897 0.888288 150 H 10.061735 8.577956 1.096408 151 H 9.031658 7.640400 2.227753 152 H 11.845771 2.097515 3.006137 153 H 11.643569 1.085164 4.478331 154 H 12.865461 2.397157 4.453843 155 H 10.756160 1.900395 10.973589 156 H 11.329526 1.021762 9.516175 157 H 9.721794 1.817858 9.504288 158 H 11.697077 7.872789 11.857683 159 H 10.927498 7.026337 13.244540 160 H 10.409015 8.686600 12.799678 ---------------------------------------------------------------------- Energy is -20.825380287 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.481 4.544 Dihedral: 7 39 9 40 -6.732 -5.496 Dihedral: 40 9 31 10 6.155 5.258 Dihedral: 10 31 23 28 -6.631 -5.341 Dihedral: 28 23 12 14 5.812 4.829 Dihedral: 14 12 6 13 -6.485 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 133 -18979.0077903 -0.0000773 0.001418 0.017954 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.616240Ha -20.4338298Ha 1.44E-02 124.1m 1 Ef -18978.609550Ha -20.4271399Ha 1.12E-02 124.1m 2 Ef -18978.617176Ha -20.4347663Ha 2.45E-03 124.2m 3 Ef -18978.616516Ha -20.4341058Ha 1.21E-03 124.2m 4 Ef -18978.616406Ha -20.4339964Ha 8.19E-04 124.3m 5 Ef -18978.616371Ha -20.4339610Ha 5.71E-04 124.3m 6 Ef -18978.616367Ha -20.4339571Ha 9.11E-05 124.4m 7 Ef -18978.616388Ha -20.4339779Ha 3.75E-05 124.4m 8 Ef -18978.616392Ha -20.4339817Ha 1.87E-05 124.5m 9 Ef -18978.616393Ha -20.4339830Ha 1.04E-05 124.5m 10 Ef -18978.616394Ha -20.4339844Ha 4.99E-06 124.6m 11 Ef -18978.616395Ha -20.4339853Ha 2.35E-06 124.6m 12 Ef -18978.616396Ha -20.4339858Ha 1.01E-06 124.7m 13 Ef -18978.616396Ha -20.4339860Ha 6.16E-07 124.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16923Ha -4.605eV Energy of Lowest Unoccupied Molecular Orbital: -0.11369Ha -3.094eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.798664 21.172036 17.692676 -0.000297 0.000033 -0.000562 df S 14.440974 22.490027 21.423490 0.000244 -0.000370 -0.000376 df Au 15.882514 18.614780 8.781526 0.000070 0.000126 0.000097 df S 13.336106 19.142053 4.982715 0.000074 0.000291 0.000036 df Au 18.035022 24.296823 13.266272 0.000482 0.000264 -0.000087 df Au 21.810799 26.642090 16.265737 0.002614 0.006049 0.000129 df Au 13.688570 25.303832 10.265641 -0.004469 0.004336 0.000025 df Au 14.688464 15.479506 13.197720 0.000409 0.000074 -0.000027 df Au 10.742968 17.602538 16.180528 -0.006228 -0.000161 -0.000476 df Au 15.983396 11.223286 10.190151 -0.001673 -0.006114 -0.000088 df Au 23.322532 22.519358 13.326574 -0.000161 -0.000065 0.000134 df Au 27.367225 20.294501 15.614900 -0.006035 -0.001980 0.000462 df Au 22.015850 26.913368 10.959071 -0.003175 -0.005860 -0.000281 df Au 27.039126 20.262922 10.310704 0.006395 0.002133 0.000207 df Au 13.593837 20.938896 13.234063 -0.000002 0.000216 0.000136 df S 9.101195 15.637388 19.921272 0.000457 -0.000324 0.000594 df S 29.084399 18.878467 6.516323 -0.000618 -0.000352 -0.000436 df Au 24.007468 16.955008 13.274071 -0.000359 0.000072 -0.000286 df Au 21.904496 19.524234 17.750809 -0.000059 0.000106 0.000244 df S 24.177815 20.791313 21.550107 0.000070 0.000571 -0.000486 df Au 20.214673 21.755640 8.826848 -0.000066 0.000088 0.000061 df S 21.946180 23.741819 5.054733 -0.000973 -0.000044 0.000317 df Au 24.137035 12.468439 16.208153 0.004043 -0.006000 -0.000536 df S 21.377068 31.193384 9.363427 0.000006 0.000394 -0.000500 df S 20.969201 28.884876 20.101926 -0.000223 -0.000375 -0.000046 df Au 19.809041 13.278448 13.232002 -0.000080 0.000342 0.000048 df S 26.479525 12.106384 20.070367 0.000659 0.000367 0.000331 df Au 24.303456 12.225068 10.915304 -0.003573 0.005551 -0.000421 df S 28.336286 10.545778 9.402362 0.000957 0.000330 -0.000221 df S 31.447685 18.827592 17.165368 0.000047 -0.000290 0.000297 df Au 15.845468 10.851890 15.490125 0.001000 0.006138 0.000459 df S 12.565839 8.026381 17.046405 -0.000316 -0.000289 0.000488 df S 13.870460 10.126183 6.330677 -0.000072 0.000869 -0.000018 df S 13.856808 27.609325 6.369652 -0.000125 -0.000412 -0.000533 df Au 17.925820 15.950969 17.689800 0.000033 0.000543 -0.000045 df S 17.831463 13.299951 21.452503 0.000218 -0.000059 0.000654 df Au 20.787841 16.438144 8.783419 0.000117 0.000319 0.000320 df S 21.621857 13.932263 4.994947 -0.000182 -0.000925 -0.000196 df Au 13.418469 25.534559 15.566965 0.004400 -0.004157 0.000767 df Au 10.441370 17.619201 10.871540 0.006230 0.000090 -0.000411 df S 7.063971 14.929168 9.298305 -0.000069 -0.000448 -0.000384 df S 12.651064 29.766199 17.192220 0.000129 0.000033 0.000192 df Au 10.844139 11.826988 18.524818 -0.000028 0.000284 -0.000066 df Au 10.466426 12.539351 7.784495 0.000192 0.000059 0.000137 df Au 16.802047 29.316688 18.671722 -0.000100 -0.000267 -0.000366 df Au 17.614116 29.404187 7.865568 0.000252 0.000006 0.000425 df Au 28.948693 15.500297 18.681460 -0.000354 0.000248 0.000045 df Au 28.725360 14.705613 7.936666 -0.000048 -0.000362 0.000528 df Au 20.847815 10.091180 7.109654 0.000294 0.000148 -0.000222 df S 19.982301 6.099509 8.905801 0.000274 0.000002 0.000244 df Au 20.900820 6.601124 13.220574 -0.000166 0.000145 0.000021 df Au 19.787201 9.902758 19.333058 -0.000121 -0.000527 -0.000192 df S 21.906231 6.417182 17.537512 0.000173 0.000463 -0.000167 df Au 25.663123 25.042300 7.148604 0.000408 0.000645 -0.000424 df S 29.518222 26.271339 9.034954 -0.000174 0.000157 0.000345 df Au 28.563335 26.764993 13.349035 -0.000392 -0.000130 0.000569 df Au 26.165192 24.175585 19.454264 -0.000170 -0.000949 0.000778 df S 28.165607 27.748096 17.656141 0.000222 0.000319 -0.001134 df Au 10.305329 21.689167 7.030978 -0.000271 -0.000163 -0.000770 df S 7.212946 24.379069 8.800888 0.000396 0.000249 0.000025 df Au 7.130861 23.328962 13.111718 0.000185 0.000053 -0.000189 df Au 10.527646 22.540840 19.281874 -0.000388 0.000466 0.000299 df S 6.467860 22.502013 17.426713 0.000439 -0.000399 0.000199 df Au 18.941670 18.907495 13.256896 0.000529 -0.000142 0.000366 df C 5.569295 16.269904 6.466383 0.000156 -0.000074 0.000294 df C 12.917282 6.809165 6.732990 0.000075 -0.000181 0.000085 df C 5.681340 15.374244 19.377747 -0.000272 0.000154 -0.000093 df C 13.604395 6.298915 19.871783 0.000097 0.000031 -0.000223 df C 4.794964 25.315453 18.587387 -0.000248 -0.000060 -0.000007 df C 4.130734 23.344822 7.578030 -0.000504 0.000091 -0.000127 df C 15.180079 21.387826 3.089916 -0.000091 -0.000747 0.000440 df C 14.279538 19.628566 23.377608 -0.000177 0.000666 -0.000407 df C 10.668161 29.694804 20.041013 0.000041 0.000009 -0.000346 df C 22.460370 31.985450 19.647181 0.000090 -0.000280 -0.000066 df C 23.266355 31.761200 6.505850 0.000015 0.000049 0.000379 df C 11.439343 30.080051 6.660061 -0.000060 -0.000094 0.000096 df C 22.958045 21.041437 3.117876 0.000667 -0.000945 -0.000337 df C 30.196966 29.502955 7.955592 0.000418 0.000519 -0.000288 df C 31.427716 27.760523 18.849840 0.000458 0.000218 0.000346 df C 21.743743 22.345005 23.475726 0.000797 -0.000584 -0.000395 df C 32.452128 20.590850 19.980689 0.000128 -0.000057 -0.000098 df C 28.441634 9.276336 19.636117 -0.000195 0.000844 0.000177 df C 27.913589 8.589933 6.560718 -0.000028 -0.000397 -0.000237 df C 32.414742 19.768684 6.927860 -0.000085 0.000133 0.000164 df C 18.776693 14.395043 3.060371 0.000493 0.000375 0.000263 df C 22.451364 3.947743 7.753685 0.000409 -0.000426 -0.000273 df C 20.302140 3.551153 18.664030 -0.000131 0.000156 0.000051 df C 20.351217 14.595972 23.452070 -0.000483 -0.000414 -0.000343 df H 4.822664 14.707567 5.324775 -0.000328 -0.000070 0.000228 df H 6.903570 17.402795 5.357803 0.000129 0.000056 -0.000337 df H 3.997306 17.458401 7.110081 -0.000189 0.000185 0.000247 df H 12.130187 6.481995 8.618800 -0.000273 0.000336 0.000134 df H 14.613337 5.651404 6.452723 -0.000102 0.000338 -0.000459 df H 11.502140 6.371197 5.283349 0.000000 -0.000031 0.000180 df H 4.927948 14.015873 20.751920 0.000506 -0.000274 0.000186 df H 5.278940 14.744091 17.448049 0.000284 -0.000095 -0.000360 df H 4.866384 17.254306 19.696590 0.000124 0.000110 0.000395 df H 14.463560 4.528514 19.219792 -0.000123 -0.000068 -0.000250 df H 11.933127 5.867608 21.022234 -0.000296 -0.000194 -0.000146 df H 14.981247 7.385974 20.974024 0.000212 -0.000075 0.000129 df H 4.645461 25.155883 20.649085 0.000067 -0.000106 -0.000010 df H 2.904142 25.314153 17.736552 -0.000222 -0.000113 -0.000108 df H 5.797269 27.049355 18.078164 -0.000231 0.000002 0.000301 df H 3.729029 21.386429 8.100005 -0.000287 0.000031 -0.000340 df H 4.186166 23.534732 5.514328 0.000394 -0.000097 0.000016 df H 2.684886 24.600907 8.374283 -0.000302 0.000052 0.000175 df H 13.932680 22.214531 1.654469 -0.000215 0.000042 -0.000001 df H 16.695885 20.314720 2.167298 0.000344 0.000084 -0.000342 df H 15.996686 22.888586 4.258585 0.000225 0.000515 0.000350 df H 16.161614 19.349349 24.205315 0.000512 0.000093 0.000377 df H 13.748028 17.962653 22.269266 -0.000278 -0.000684 -0.000196 df H 12.894023 19.947340 24.889484 -0.000286 0.000000 0.000581 df H 10.953512 27.952985 21.124342 -0.000139 -0.000066 -0.000013 df H 8.694024 29.816831 19.420936 0.000051 0.000031 -0.000002 df H 11.133342 31.353220 21.197080 0.000131 0.000382 -0.000085 df H 22.033693 32.751808 17.772514 -0.000129 -0.000258 -0.000243 df H 24.506650 31.715850 19.845438 0.000019 -0.000042 0.000060 df H 21.747828 33.255205 21.122514 -0.000371 -0.000402 -0.000023 df H 22.261997 33.137873 5.323356 -0.000489 0.000015 -0.000012 df H 23.583726 30.004428 5.456501 -0.000315 -0.000080 0.000120 df H 25.080861 32.559803 7.113601 0.000226 0.000069 0.000158 df H 9.602338 29.177140 6.338979 0.000418 0.000046 -0.000235 df H 11.811761 31.501945 5.199480 0.000439 -0.000400 0.000140 df H 11.477483 30.949564 8.536225 0.000213 -0.000316 0.000168 df H 24.047088 21.760592 1.506244 -0.000412 -0.000145 -0.000459 df H 21.228877 20.124608 2.441854 0.000229 0.000746 0.000237 df H 24.090592 19.695645 4.206300 0.000001 -0.000075 0.000176 df H 30.356801 29.463869 5.888870 0.000017 -0.000029 -0.000103 df H 32.002896 30.070645 8.801634 0.000058 -0.000388 0.000223 df H 28.703775 30.806972 8.537149 0.000251 -0.000253 -0.000080 df H 32.388473 29.406415 18.034753 0.000019 -0.000180 -0.000028 df H 32.417945 26.028336 18.318689 -0.000350 0.000326 0.000074 df H 31.339032 27.936653 20.913641 -0.000237 0.000038 0.000035 df H 20.644855 20.849305 24.401778 -0.000207 -0.000045 0.000430 df H 20.487084 23.516985 22.320659 -0.000445 0.000053 -0.000365 df H 22.680050 23.509914 24.914833 0.000071 0.000266 0.000586 df H 33.632416 22.162414 19.323526 -0.000244 -0.000248 -0.000055 df H 33.589089 19.329873 21.171332 0.000232 -0.000237 -0.000278 df H 30.833222 21.327683 21.041615 0.000196 0.000462 -0.000085 df H 29.446859 9.331807 17.826503 0.000118 0.000052 -0.000538 df H 27.169159 7.638629 19.680274 -0.000387 -0.000058 -0.000380 df H 29.789846 9.194943 21.210365 -0.000042 0.000326 0.000335 df H 27.632012 6.638391 7.202155 -0.000095 -0.000312 0.000315 df H 29.648064 8.698323 5.430638 0.000174 -0.000090 0.000198 df H 26.282839 9.206382 5.442207 -0.000111 -0.000076 -0.000159 df H 32.526847 21.822879 6.668559 -0.000304 0.000046 -0.000519 df H 33.518118 18.797804 5.465418 -0.000334 -0.000149 -0.000001 df H 33.100798 19.247933 8.809906 -0.000030 -0.000318 0.000427 df H 18.669855 12.848857 1.681471 0.000184 -0.000508 -0.000068 df H 19.001254 16.204062 2.068505 0.000024 0.000431 -0.000538 df H 17.060456 14.432701 4.217057 -0.000539 0.000019 0.000460 df H 22.391968 3.965998 5.682887 -0.000152 0.000335 0.000180 df H 22.010758 2.051370 8.464197 -0.000122 0.000368 -0.000004 df H 24.314680 4.535339 8.421505 -0.000468 -0.000122 -0.000031 df H 20.313197 3.590492 20.736320 0.000209 0.000185 0.000197 df H 21.399924 1.928826 17.982248 0.000281 0.000122 -0.000015 df H 18.363986 3.438299 17.955027 -0.000003 -0.000368 -0.000299 df H 22.111386 14.877638 22.398302 0.000520 0.000167 -0.000287 df H 20.662895 13.279511 25.025211 -0.000247 -0.000328 0.000358 df H 19.680692 16.417362 24.185058 -0.000192 0.000571 0.000198 df binding energy -20.8254251Ha -566.68889eV -13068.413kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.8718358Ha Electrostatic = -2.2188757Ha Exchange-correlation = 7.3508032Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3914392Ha ===================== Total DFT-D energy = -18979.0078352Ha Total Energy Binding E Time Iter Ef -18979.007835Ha -20.8254251Ha 124.9m 15 Df binding energy extrapolated to T=0K -20.8254251 Ha -566.68889 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 134 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.889470 11.203759 9.362561 2 S 7.641835 11.901210 11.336822 3 Au 8.404665 9.850517 4.646984 4 S 7.057163 10.129538 2.636739 5 Au 9.543722 12.857325 7.020209 6 Au 11.541778 14.098387 8.607457 7 Au 7.243679 13.390211 5.432343 8 Au 7.772801 8.191402 6.983932 9 Au 5.684934 9.314862 8.562366 10 Au 8.458049 5.939107 5.392396 11 Au 12.341753 11.916731 7.052119 12 Au 14.482112 10.739388 8.263049 13 Au 11.650286 14.241941 5.799291 14 Au 14.308489 10.722677 5.456190 15 Au 7.193549 11.080387 7.003164 16 S 4.816145 8.274949 10.541883 17 S 15.390801 9.990054 3.448290 18 Au 12.704205 8.972204 7.024336 19 Au 11.591360 10.331780 9.393324 20 S 12.794349 11.002289 11.403825 21 Au 10.697144 11.512589 4.670967 22 S 11.613418 12.563630 2.674849 23 Au 12.772769 6.598014 8.576985 24 S 11.312257 16.506828 4.954912 25 S 11.096423 15.285218 10.637481 26 Au 10.482493 7.026652 7.002074 27 S 14.012361 6.406423 10.620781 28 Au 12.860835 6.469228 5.776130 29 S 14.994917 5.580586 4.975516 30 S 16.641398 9.963133 9.083521 31 Au 8.385061 5.742573 8.197021 32 S 6.649556 4.247378 9.020569 33 S 7.339932 5.358545 3.350050 34 S 7.332707 14.610226 3.370675 35 Au 9.485935 8.440889 9.361039 36 S 9.436004 7.038031 11.352176 37 Au 11.000452 8.698691 4.647985 38 S 11.441794 7.372636 2.643212 39 Au 7.100748 13.512307 8.237683 40 Au 5.525335 9.323679 5.752971 41 S 3.738093 7.900175 4.920451 42 S 6.694655 15.751594 9.097731 43 Au 5.738471 6.258572 9.802911 44 Au 5.538594 6.635539 4.119378 45 Au 8.891260 15.513723 9.880650 46 Au 9.320989 15.560026 4.162279 47 Au 15.318989 8.202404 9.885803 48 Au 15.200806 7.781875 4.199903 49 Au 11.032188 5.340022 3.762267 50 S 10.574179 3.227721 4.712747 51 Au 11.060238 3.493164 6.996026 52 Au 10.470936 5.240314 10.230614 53 S 11.592278 3.395826 9.280452 54 Au 13.580340 13.251814 3.782878 55 S 15.620370 13.902194 4.781092 56 Au 15.115066 14.163424 7.064005 57 Au 13.846023 12.793169 10.294753 58 S 14.904598 14.683660 9.343228 59 Au 5.453345 11.477413 3.720633 60 S 3.816927 12.900848 4.657230 61 Au 3.773489 12.345155 6.938423 62 Au 5.570991 11.928099 10.203528 63 S 3.422644 11.907552 9.221820 64 Au 10.023500 10.005416 7.015247 65 C 2.947144 8.609662 3.421863 66 C 6.835531 3.603255 3.562945 67 C 3.006436 8.135699 10.254262 68 C 7.199136 3.333242 10.515695 69 C 2.537385 13.396361 9.836022 70 C 2.185891 12.353548 4.010121 71 C 8.032952 11.317950 1.635113 72 C 7.556406 10.386990 12.370897 73 C 5.645348 15.713814 10.605247 74 C 11.885516 16.925971 10.396841 75 C 12.312025 16.807303 3.442748 76 C 6.053440 15.917678 3.524353 77 C 12.148874 11.134649 1.649909 78 C 15.979546 15.612291 4.209918 79 C 16.630831 14.690236 9.974906 80 C 11.506293 11.824468 12.422819 81 C 17.172926 10.896209 10.573325 82 C 15.050665 4.908826 10.390985 83 C 14.771235 4.545597 3.471782 84 C 17.153143 10.461137 3.666066 85 C 9.936198 7.617529 1.619478 86 C 11.880750 2.089056 4.103074 87 C 10.743430 1.879189 9.876579 88 C 10.769400 7.723856 12.410301 89 H 2.552044 7.782909 2.817749 90 H 3.653212 9.209163 2.835227 91 H 2.115283 9.238588 3.762493 92 H 6.419018 3.430124 4.560872 93 H 7.733045 2.990594 3.414634 94 H 6.086670 3.371492 2.795828 95 H 2.607758 7.416881 10.981443 96 H 2.793495 7.802237 9.233110 97 H 2.575180 9.130586 10.422987 98 H 7.653786 2.396386 10.170676 99 H 6.314739 3.105005 11.124487 100 H 7.927735 3.908489 11.098976 101 H 2.458272 13.311920 10.927025 102 H 1.536806 13.395673 9.385779 103 H 3.067782 14.313902 9.566552 104 H 1.973317 11.317211 4.286338 105 H 2.215224 12.454044 2.918057 106 H 1.420781 13.018239 4.431480 107 H 7.372857 11.755423 0.875508 108 H 8.835082 10.750087 1.146885 109 H 8.465082 12.112118 2.253546 110 H 8.552358 10.239234 12.808901 111 H 7.275143 9.505426 11.784388 112 H 6.823223 10.555678 13.170948 113 H 5.796349 14.792083 11.178520 114 H 4.600679 15.778387 10.277117 115 H 5.891511 16.591409 11.217011 116 H 11.659728 17.331511 9.404809 117 H 12.968361 16.783305 10.501754 118 H 11.508455 17.597897 11.177553 119 H 11.780541 17.535807 2.816999 120 H 12.479970 15.877659 2.887456 121 H 13.272220 17.229906 3.764356 122 H 5.081338 15.439877 3.354443 123 H 6.250515 16.670111 2.751446 124 H 6.073622 16.377804 4.517176 125 H 12.725171 11.515209 0.797070 126 H 11.233838 10.649484 1.292174 127 H 12.748192 10.422486 2.225878 128 H 16.064127 15.591608 3.116256 129 H 16.935203 15.912700 4.657624 130 H 15.189384 16.302348 4.517665 131 H 17.139242 15.561205 9.543581 132 H 17.154838 13.773602 9.693833 133 H 16.583901 14.783440 11.067022 134 H 10.924787 11.032977 12.912865 135 H 10.841298 12.444653 11.811584 136 H 12.001766 12.440911 13.184362 137 H 17.797508 11.727844 10.225569 138 H 17.774580 10.228928 11.203387 139 H 16.316239 11.286124 11.134743 140 H 15.582607 4.938180 9.433379 141 H 14.377300 4.042188 10.414353 142 H 15.764108 4.865754 11.224042 143 H 14.622231 3.512885 3.811216 144 H 15.689080 4.602954 2.873770 145 H 13.908279 4.871808 2.879892 146 H 17.212466 11.548170 3.528850 147 H 17.737024 9.947370 2.892175 148 H 17.516188 10.185568 4.662002 149 H 9.879662 6.799322 0.889796 150 H 10.055031 8.574820 1.094606 151 H 9.028005 7.637456 2.231570 152 H 11.849319 2.098716 3.007255 153 H 11.647592 1.085538 4.479060 154 H 12.866774 2.399998 4.456469 155 H 10.749281 1.900007 10.973188 156 H 11.324352 1.020691 9.515796 157 H 9.717803 1.819469 9.501391 158 H 11.700841 7.872907 11.852671 159 H 10.934333 7.027215 13.242771 160 H 10.414574 8.687694 12.798181 ---------------------------------------------------------------------- Energy is -20.825425147 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.462 4.544 Dihedral: 7 39 9 40 -6.705 -5.496 Dihedral: 40 9 31 10 6.093 5.258 Dihedral: 10 31 23 28 -6.585 -5.341 Dihedral: 28 23 12 14 5.813 4.829 Dihedral: 14 12 6 13 -6.487 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 134 -18979.0078352 -0.0000449 0.001134 0.015834 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.616454Ha -20.4340442Ha 1.44E-02 125.0m 1 Ef -18978.609780Ha -20.4273697Ha 1.12E-02 125.1m 2 Ef -18978.617392Ha -20.4349816Ha 2.45E-03 125.1m 3 Ef -18978.616706Ha -20.4342958Ha 1.17E-03 125.2m 4 Ef -18978.616601Ha -20.4341911Ha 7.90E-04 125.2m 5 Ef -18978.616570Ha -20.4341597Ha 5.56E-04 125.3m 6 Ef -18978.616570Ha -20.4341601Ha 9.09E-05 125.3m 7 Ef -18978.616591Ha -20.4341812Ha 3.74E-05 125.4m 8 Ef -18978.616595Ha -20.4341850Ha 1.85E-05 125.4m 9 Ef -18978.616596Ha -20.4341863Ha 1.04E-05 125.5m 10 Ef -18978.616598Ha -20.4341878Ha 4.47E-06 125.5m 11 Ef -18978.616599Ha -20.4341887Ha 2.10E-06 125.6m 12 Ef -18978.616599Ha -20.4341893Ha 9.41E-07 125.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16932Ha -4.607eV Energy of Lowest Unoccupied Molecular Orbital: -0.11365Ha -3.093eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.798221 21.168654 17.689651 -0.000396 0.000121 -0.000588 df S 14.441108 22.493256 21.417418 0.000247 -0.000282 -0.000569 df Au 15.880472 18.613170 8.784046 0.000196 0.000016 0.000347 df S 13.331177 19.135339 4.983656 0.000023 0.000198 -0.000062 df Au 18.035032 24.293880 13.266071 0.000449 0.000256 -0.000033 df Au 21.812632 26.642962 16.259441 0.002605 0.005961 0.000048 df Au 13.688311 25.309234 10.267578 -0.004494 0.004365 0.000107 df Au 14.689060 15.482010 13.193056 0.000595 0.000077 -0.000329 df Au 10.742338 17.603418 16.185414 -0.006340 -0.000101 -0.000300 df Au 15.977301 11.224293 10.191801 -0.001876 -0.006044 -0.000277 df Au 23.322329 22.517514 13.322609 -0.000077 -0.000172 0.000144 df Au 27.366489 20.295500 15.612630 -0.006095 -0.001990 0.000317 df Au 22.011639 26.912002 10.953567 -0.003138 -0.005863 -0.000371 df Au 27.038637 20.255028 10.310141 0.006251 0.002006 0.000256 df Au 13.587434 20.943619 13.234975 -0.000116 0.000235 0.000064 df S 9.097907 15.634793 19.923177 0.000537 -0.000195 0.000629 df S 29.089720 18.882815 6.514848 -0.000722 -0.000302 -0.000351 df Au 24.005860 16.954272 13.275197 -0.000382 0.000198 -0.000294 df Au 21.906187 19.523216 17.748601 0.000062 0.000125 0.000127 df S 24.182227 20.782963 21.550821 -0.000102 0.000082 -0.000086 df Au 20.213498 21.751138 8.826741 -0.000013 -0.000025 0.000074 df S 21.944863 23.746864 5.060067 -0.000912 -0.000384 0.000035 df Au 24.136323 12.470694 16.214848 0.004160 -0.005956 -0.000111 df S 21.374973 31.195204 9.364367 0.000239 0.000501 -0.000635 df S 20.973729 28.887865 20.095042 -0.000244 -0.000514 -0.000060 df Au 19.810140 13.272253 13.233084 -0.000180 0.000191 0.000095 df S 26.481026 12.100724 20.070480 0.000422 0.000105 0.000090 df Au 24.305449 12.225685 10.916729 -0.003596 0.005551 -0.000541 df S 28.339242 10.549806 9.404673 0.000936 0.000070 -0.000203 df S 31.445582 18.826993 17.164869 0.000152 -0.000044 0.000526 df Au 15.843627 10.860501 15.494782 0.001210 0.006380 0.000485 df S 12.564095 8.025317 17.040018 -0.000329 -0.000548 0.000542 df S 13.872755 10.120799 6.333561 0.000190 0.000825 0.000111 df S 13.854055 27.611590 6.369678 0.000105 -0.000653 -0.000601 df Au 17.925978 15.945899 17.689892 0.000034 0.000272 0.000120 df S 17.825885 13.294290 21.449939 -0.000040 -0.000154 0.000331 df Au 20.783554 16.434984 8.785473 -0.000051 0.000455 0.000491 df S 21.629610 13.931992 4.994325 -0.000027 -0.000794 -0.000430 df Au 13.423789 25.541451 15.567057 0.004485 -0.004179 0.000689 df Au 10.439662 17.619217 10.875879 0.006432 0.000159 -0.000269 df S 7.064045 14.926281 9.298904 -0.000195 -0.000354 -0.000347 df S 12.653268 29.774012 17.191789 -0.000070 0.000135 0.000307 df Au 10.838608 11.824588 18.520337 -0.000048 0.000243 -0.000065 df Au 10.465921 12.533338 7.785852 0.000192 -0.000045 0.000137 df Au 16.805243 29.325542 18.670053 -0.000069 -0.000188 -0.000345 df Au 17.610091 29.410035 7.863592 0.000106 0.000042 0.000356 df Au 28.951029 15.496374 18.682094 -0.000266 0.000289 0.000073 df Au 28.729889 14.710384 7.936626 -0.000006 -0.000201 0.000454 df Au 20.850411 10.090223 7.110368 0.000233 -0.000061 -0.000124 df S 19.979315 6.100504 8.906037 0.000296 0.000110 0.000253 df Au 20.900565 6.601679 13.219446 -0.000186 0.000163 -0.000125 df Au 19.786875 9.899557 19.331946 -0.000192 -0.000467 -0.000130 df S 21.910072 6.415241 17.536243 0.000168 0.000205 -0.000135 df Au 25.664059 25.039422 7.154250 0.000217 0.000538 -0.000477 df S 29.523270 26.266979 9.038561 0.000006 0.000070 0.000353 df Au 28.561942 26.762829 13.352104 -0.000399 -0.000152 0.000613 df Au 26.167870 24.176607 19.456386 0.000117 -0.000128 0.000496 df S 28.161113 27.747515 17.659912 0.000105 -0.000054 -0.000737 df Au 10.304822 21.689031 7.031111 -0.000356 0.000043 -0.000772 df S 7.218196 24.381831 8.802028 0.000553 0.000128 -0.000114 df Au 7.131832 23.325972 13.111361 0.000159 0.000059 -0.000293 df Au 10.527696 22.538064 19.277405 -0.000305 0.000372 0.000361 df S 6.465170 22.496294 17.426401 0.000453 -0.000679 0.000246 df Au 18.939848 18.903890 13.256415 0.000476 -0.000219 0.000213 df C 5.569105 16.267714 6.466522 -0.000054 -0.000002 -0.000018 df C 12.919013 6.803816 6.733666 0.000011 -0.000326 0.000087 df C 5.677225 15.375500 19.377707 -0.000610 0.000099 -0.000081 df C 13.603665 6.302922 19.866719 -0.000053 0.000008 -0.000353 df C 4.794240 25.313023 18.586938 -0.000345 0.000263 0.000053 df C 4.134574 23.349048 7.580997 -0.000758 0.000047 -0.000168 df C 15.171416 21.380859 3.087760 -0.000370 -0.000852 0.000525 df C 14.279938 19.634404 23.377256 -0.000091 0.000356 -0.000238 df C 10.668918 29.695346 20.037373 0.000206 0.000015 -0.000456 df C 22.465494 31.990797 19.647493 0.000319 0.000190 -0.000074 df C 23.266283 31.762448 6.510477 -0.000206 0.000119 0.000523 df C 11.433839 30.082278 6.661638 -0.000348 0.000247 0.000077 df C 22.955989 21.052732 3.122240 0.000557 -0.000299 -0.000067 df C 30.198060 29.499409 7.954803 0.000506 0.001057 -0.000356 df C 31.424738 27.764319 18.848035 0.000657 0.000267 0.000350 df C 21.751395 22.341796 23.475042 0.000988 -0.000642 -0.000523 df C 32.450901 20.588138 19.978207 0.000112 -0.000208 -0.000209 df C 28.442029 9.270609 19.637489 -0.000196 0.000862 0.000143 df C 27.914269 8.594922 6.563077 -0.000024 -0.000532 -0.000462 df C 32.421253 19.771971 6.927822 0.000345 0.000225 0.000140 df C 18.785079 14.392895 3.059812 0.000835 0.000265 0.000509 df C 22.446332 3.946488 7.753830 0.000401 -0.000375 -0.000222 df C 20.305663 3.552525 18.665056 0.000029 0.000604 -0.000064 df C 20.346848 14.592788 23.450193 -0.000144 -0.000146 -0.000179 df H 4.825773 14.706408 5.321895 -0.000294 -0.000010 0.000241 df H 6.903962 17.403921 5.362893 0.000111 -0.000042 -0.000195 df H 3.996358 17.452679 7.113484 -0.000036 0.000059 0.000330 df H 12.126619 6.474957 8.616376 -0.000180 0.000281 -0.000061 df H 14.615652 5.647202 6.458540 -0.000349 0.000506 -0.000397 df H 11.509238 6.366173 5.279621 0.000169 0.000023 0.000331 df H 4.920301 14.024665 20.755991 0.000557 -0.000054 0.000001 df H 5.275884 14.738835 17.450668 0.000325 -0.000045 -0.000151 df H 4.865948 17.257522 19.688965 0.000231 -0.000138 0.000359 df H 14.467979 4.534756 19.217551 -0.000163 0.000171 -0.000137 df H 11.934004 5.868249 21.016937 -0.000058 -0.000130 -0.000239 df H 14.977431 7.392510 20.969816 0.000172 -0.000181 0.000114 df H 4.649183 25.154678 20.648786 0.000087 -0.000137 -0.000093 df H 2.901589 25.309780 17.740238 -0.000238 -0.000168 -0.000063 df H 5.796290 27.045753 18.073821 -0.000224 -0.000027 0.000315 df H 3.734780 21.391682 8.105315 -0.000146 0.000282 -0.000339 df H 4.190601 23.537005 5.517915 0.000439 -0.000092 0.000281 df H 2.689022 24.605434 8.375819 -0.000210 -0.000071 0.000069 df H 13.924788 22.200414 1.647543 -0.000125 0.000020 -0.000067 df H 16.692436 20.311969 2.168691 0.000368 0.000190 -0.000386 df H 15.982711 22.887303 4.253298 0.000310 0.000539 0.000369 df H 16.161419 19.359184 24.206019 0.000331 0.000219 0.000322 df H 13.748833 17.968305 22.270367 -0.000331 -0.000426 -0.000093 df H 12.893368 19.953134 24.887576 -0.000193 -0.000129 0.000482 df H 10.957260 27.954752 21.121650 -0.000166 -0.000042 -0.000022 df H 8.695938 29.811997 19.414840 0.000300 0.000148 0.000096 df H 11.122785 31.355379 21.194498 -0.000107 0.000215 -0.000209 df H 22.035279 32.762173 17.776225 -0.000122 -0.000350 -0.000110 df H 24.511218 31.720085 19.842919 -0.000184 -0.000028 0.000073 df H 21.753692 33.253353 21.128404 -0.000330 -0.000590 -0.000135 df H 22.268714 33.142162 5.327283 -0.000232 -0.000193 0.000095 df H 23.582675 30.007496 5.458944 -0.000281 0.000141 0.000209 df H 25.081766 32.555917 7.119560 0.000003 -0.000060 0.000021 df H 9.597325 29.176502 6.349409 0.000554 0.000118 -0.000130 df H 11.801241 31.499139 5.195592 0.000429 -0.000554 0.000230 df H 11.477194 30.956325 8.535237 0.000175 -0.000373 0.000073 df H 24.052794 21.767216 1.515404 -0.000582 -0.000534 -0.000092 df H 21.228918 20.140442 2.438343 0.000664 0.000874 0.000425 df H 24.080951 19.698515 4.206338 -0.000215 0.000052 -0.000249 df H 30.354770 29.456960 5.888777 0.000006 -0.000033 0.000181 df H 32.004185 30.069759 8.796614 -0.000114 -0.000493 0.000044 df H 28.702710 30.799389 8.536126 0.000395 -0.000550 -0.000196 df H 32.381601 29.412517 18.034196 -0.000044 -0.000268 0.000047 df H 32.414780 26.034025 18.312881 -0.000550 0.000483 0.000098 df H 31.337706 27.936716 20.911401 -0.000306 -0.000002 -0.000246 df H 20.646039 20.849545 24.398836 -0.000146 0.000000 0.000458 df H 20.500166 23.521005 22.320639 -0.000501 0.000168 -0.000424 df H 22.689111 23.501052 24.917838 0.000017 0.000230 0.000631 df H 33.626647 22.162544 19.322814 -0.000507 -0.000481 0.000153 df H 33.591145 19.329540 21.166435 0.000016 0.000037 -0.000446 df H 30.834764 21.322173 21.043066 0.000606 0.000373 -0.000263 df H 29.442777 9.319429 17.825506 0.000121 -0.000033 -0.000409 df H 27.168586 7.634367 19.689623 -0.000365 0.000112 -0.000363 df H 29.794760 9.192767 21.207822 -0.000028 0.000313 0.000270 df H 27.633775 6.644692 7.206353 -0.000094 -0.000009 0.000317 df H 29.646958 8.704600 5.431476 0.000034 -0.000047 0.000322 df H 26.281616 9.210568 5.448127 0.000029 -0.000140 0.000007 df H 32.533113 21.826158 6.676131 -0.000327 -0.000270 -0.000413 df H 33.522810 18.805677 5.462148 -0.000459 -0.000040 0.000191 df H 33.107851 19.245429 8.806975 -0.000127 -0.000190 0.000120 df H 18.680398 12.853116 1.673348 0.000028 -0.000405 -0.000181 df H 19.003847 16.205539 2.072811 0.000004 0.000398 -0.000652 df H 17.066611 14.421628 4.214263 -0.000696 -0.000021 0.000467 df H 22.381836 3.959301 5.683137 -0.000177 0.000306 0.000199 df H 22.010593 2.050595 8.469226 -0.000049 0.000276 -0.000055 df H 24.310641 4.537483 8.415551 -0.000537 -0.000122 -0.000023 df H 20.323444 3.587302 20.737623 0.000101 0.000100 0.000255 df H 21.394960 1.926753 17.977123 0.000256 0.000010 -0.000036 df H 18.364053 3.444332 17.965293 0.000058 -0.000409 -0.000207 df H 22.104318 14.877033 22.393126 0.000432 0.000110 -0.000327 df H 20.662006 13.275404 25.021967 -0.000233 -0.000347 0.000392 df H 19.672228 16.411812 24.184351 -0.000261 0.000448 0.000166 df binding energy -20.8254383Ha -566.68925eV -13068.421kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.8655280Ha Electrostatic = -2.2271728Ha Exchange-correlation = 7.3525892Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3912491Ha ===================== Total DFT-D energy = -18979.0078484Ha Total Energy Binding E Time Iter Ef -18979.007848Ha -20.8254383Ha 125.8m 14 Df binding energy extrapolated to T=0K -20.8254383 Ha -566.68925 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 135 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.889236 11.201969 9.360960 2 S 7.641905 11.902919 11.333609 3 Au 8.403584 9.849665 4.648317 4 S 7.054555 10.125986 2.637237 5 Au 9.543728 12.855768 7.020103 6 Au 11.542748 14.098848 8.604126 7 Au 7.243542 13.393070 5.433368 8 Au 7.773116 8.192727 6.981465 9 Au 5.684600 9.315328 8.564952 10 Au 8.454824 5.939640 5.393269 11 Au 12.341645 11.915755 7.050021 12 Au 14.481722 10.739916 8.261848 13 Au 11.648058 14.241218 5.796378 14 Au 14.308231 10.718499 5.455892 15 Au 7.190160 11.082886 7.003647 16 S 4.814405 8.273576 10.542891 17 S 15.393617 9.992355 3.447509 18 Au 12.703354 8.971814 7.024932 19 Au 11.592255 10.331241 9.392155 20 S 12.796683 10.997871 11.404203 21 Au 10.696523 11.510207 4.670910 22 S 11.612721 12.566299 2.677672 23 Au 12.772392 6.599207 8.580528 24 S 11.311149 16.507791 4.955410 25 S 11.098819 15.286800 10.633838 26 Au 10.483075 7.023374 7.002647 27 S 14.013155 6.403428 10.620841 28 Au 12.861890 6.469554 5.776884 29 S 14.996481 5.582717 4.976739 30 S 16.640285 9.962816 9.083258 31 Au 8.384086 5.747130 8.199485 32 S 6.648633 4.246815 9.017189 33 S 7.341146 5.355696 3.351576 34 S 7.331250 14.611424 3.370688 35 Au 9.486019 8.438206 9.361088 36 S 9.433052 7.035036 11.350819 37 Au 10.998183 8.697019 4.649072 38 S 11.445897 7.372493 2.642883 39 Au 7.103563 13.515954 8.237732 40 Au 5.524431 9.323688 5.755268 41 S 3.738131 7.898648 4.920768 42 S 6.695821 15.755729 9.097503 43 Au 5.735544 6.257303 9.800540 44 Au 5.538327 6.632357 4.120095 45 Au 8.892951 15.518409 9.879766 46 Au 9.318859 15.563120 4.161234 47 Au 15.320225 8.200328 9.886138 48 Au 15.203202 7.784400 4.199882 49 Au 11.033562 5.339516 3.762645 50 S 10.572598 3.228248 4.712872 51 Au 11.060102 3.493458 6.995430 52 Au 10.470763 5.238620 10.230025 53 S 11.594311 3.394799 9.279780 54 Au 13.580835 13.250292 3.785866 55 S 15.623042 13.899887 4.783001 56 Au 15.114329 14.162279 7.065629 57 Au 13.847440 12.793709 10.295876 58 S 14.902219 14.683353 9.345223 59 Au 5.453077 11.477341 3.720704 60 S 3.819705 12.902309 4.657833 61 Au 3.774003 12.343573 6.938233 62 Au 5.571017 11.926630 10.201163 63 S 3.421220 11.904526 9.221654 64 Au 10.022536 10.003508 7.014993 65 C 2.947043 8.608503 3.421936 66 C 6.836447 3.600424 3.563303 67 C 3.004258 8.136364 10.254241 68 C 7.198750 3.335363 10.513015 69 C 2.537002 13.395075 9.835784 70 C 2.187922 12.355784 4.011691 71 C 8.028367 11.314264 1.633972 72 C 7.556618 10.390079 12.370711 73 C 5.645748 15.714100 10.603321 74 C 11.888228 16.928801 10.397005 75 C 12.311987 16.807964 3.445196 76 C 6.050527 15.918856 3.525187 77 C 12.147786 11.140626 1.652218 78 C 15.980125 15.610415 4.209500 79 C 16.629255 14.692245 9.973951 80 C 11.510342 11.822769 12.422457 81 C 17.172277 10.894773 10.572012 82 C 15.050874 4.905795 10.391712 83 C 14.771595 4.548237 3.473031 84 C 17.156588 10.462877 3.666045 85 C 9.940635 7.616392 1.619183 86 C 11.878087 2.088392 4.103150 87 C 10.745294 1.879915 9.877122 88 C 10.767088 7.722171 12.409308 89 H 2.553689 7.782296 2.816225 90 H 3.653419 9.209758 2.837921 91 H 2.114781 9.235560 3.764293 92 H 6.417131 3.426400 4.559590 93 H 7.734270 2.988371 3.417712 94 H 6.090426 3.368834 2.793855 95 H 2.603711 7.421533 10.983597 96 H 2.791877 7.799455 9.234496 97 H 2.574949 9.132287 10.418952 98 H 7.656125 2.399690 10.169490 99 H 6.315203 3.105344 11.121684 100 H 7.925715 3.911948 11.096749 101 H 2.460242 13.311282 10.926867 102 H 1.535455 13.393359 9.387730 103 H 3.067264 14.311996 9.564254 104 H 1.976360 11.319991 4.289148 105 H 2.217571 12.455247 2.919955 106 H 1.422969 13.020635 4.432293 107 H 7.368680 11.747953 0.871842 108 H 8.833257 10.748631 1.147622 109 H 8.457686 12.111439 2.250748 110 H 8.552254 10.244439 12.809273 111 H 7.275569 9.508417 11.784971 112 H 6.822877 10.558744 13.169938 113 H 5.798332 14.793018 11.177096 114 H 4.601692 15.775829 10.273891 115 H 5.885924 16.592552 11.215645 116 H 11.660568 17.336995 9.406773 117 H 12.970778 16.785546 10.500420 118 H 11.511558 17.596917 11.180670 119 H 11.784096 17.538077 2.819077 120 H 12.479414 15.879283 2.888749 121 H 13.272699 17.227849 3.767509 122 H 5.078686 15.439540 3.359963 123 H 6.244948 16.668626 2.749389 124 H 6.073469 16.381381 4.516653 125 H 12.728190 11.518715 0.801917 126 H 11.233859 10.657863 1.290315 127 H 12.743091 10.424005 2.225898 128 H 16.063053 15.587952 3.116206 129 H 16.935885 15.912231 4.654968 130 H 15.188820 16.298335 4.517123 131 H 17.135605 15.564434 9.543285 132 H 17.153163 13.776613 9.690759 133 H 16.583200 14.783473 11.065837 134 H 10.925413 11.033104 12.911308 135 H 10.848220 12.446780 11.811574 136 H 12.006560 12.436221 13.185952 137 H 17.794455 11.727913 10.225193 138 H 17.775668 10.228752 11.200795 139 H 16.317055 11.283208 11.135511 140 H 15.580447 4.931629 9.432852 141 H 14.376997 4.039933 10.419300 142 H 15.766708 4.864603 11.222696 143 H 14.623164 3.516220 3.813438 144 H 15.688494 4.606276 2.874213 145 H 13.907632 4.874023 2.883025 146 H 17.215782 11.549906 3.532856 147 H 17.739507 9.951536 2.890444 148 H 17.519920 10.184242 4.660450 149 H 9.885241 6.801576 0.885498 150 H 10.056403 8.575602 1.096884 151 H 9.031262 7.631597 2.230092 152 H 11.843958 2.095172 3.007386 153 H 11.647504 1.085128 4.481721 154 H 12.864637 2.401133 4.453318 155 H 10.754704 1.898319 10.973877 156 H 11.321725 1.019594 9.513084 157 H 9.717838 1.822662 9.506824 158 H 11.697101 7.872587 11.849932 159 H 10.933862 7.025041 13.241055 160 H 10.410095 8.684757 12.797807 ---------------------------------------------------------------------- Energy is -20.825438334 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.457 4.544 Dihedral: 7 39 9 40 -6.662 -5.496 Dihedral: 40 9 31 10 6.020 5.258 Dihedral: 10 31 23 28 -6.532 -5.341 Dihedral: 28 23 12 14 5.806 4.829 Dihedral: 14 12 6 13 -6.485 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 135 -18979.0078484 -0.0000132 0.001057 0.010676 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.616667Ha -20.4342565Ha 1.44E-02 125.9m 1 Ef -18978.609872Ha -20.4274622Ha 1.12E-02 126.0m 2 Ef -18978.617508Ha -20.4350980Ha 2.45E-03 126.0m 3 Ef -18978.616831Ha -20.4344206Ha 1.20E-03 126.1m 4 Ef -18978.616724Ha -20.4343136Ha 8.14E-04 126.1m 5 Ef -18978.616689Ha -20.4342787Ha 5.72E-04 126.2m 6 Ef -18978.616685Ha -20.4342748Ha 9.09E-05 126.2m 7 Ef -18978.616706Ha -20.4342956Ha 3.74E-05 126.3m 8 Ef -18978.616710Ha -20.4342995Ha 1.86E-05 126.3m 9 Ef -18978.616711Ha -20.4343008Ha 1.04E-05 126.4m 10 Ef -18978.616712Ha -20.4343022Ha 4.96E-06 126.4m 11 Ef -18978.616713Ha -20.4343031Ha 2.32E-06 126.5m 12 Ef -18978.616714Ha -20.4343036Ha 1.02E-06 126.5m 13 Ef -18978.616714Ha -20.4343038Ha 6.17E-07 126.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16935Ha -4.608eV Energy of Lowest Unoccupied Molecular Orbital: -0.11363Ha -3.092eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.797870 21.166575 17.688554 -0.000421 0.000226 -0.000613 df S 14.440478 22.489988 21.417361 0.000217 -0.000077 -0.000675 df Au 15.880486 18.612824 8.784289 0.000289 -0.000087 0.000522 df S 13.331532 19.136405 4.981644 -0.000028 -0.000110 -0.000050 df Au 18.034880 24.291101 13.266782 0.000354 0.000169 0.000036 df Au 21.814686 26.641831 16.256445 0.002641 0.005869 0.000033 df Au 13.687931 25.311363 10.268716 -0.004520 0.004368 0.000077 df Au 14.690263 15.483164 13.189124 0.000695 0.000122 -0.000570 df Au 10.743067 17.605134 16.188538 -0.006449 -0.000088 -0.000017 df Au 15.974143 11.224483 10.192182 -0.001976 -0.005981 -0.000425 df Au 23.323182 22.516377 13.320544 0.000021 -0.000244 0.000153 df Au 27.364855 20.295635 15.614230 -0.006173 -0.001968 0.000239 df Au 22.010264 26.910734 10.949254 -0.003061 -0.005810 -0.000503 df Au 27.038608 20.250779 10.310690 0.006175 0.001910 0.000171 df Au 13.584209 20.945669 13.234078 -0.000200 0.000240 -0.000048 df S 9.095780 15.634815 19.922312 0.000448 0.000034 0.000503 df S 29.093594 18.886223 6.516395 -0.000664 -0.000179 -0.000134 df Au 24.005178 16.953804 13.276292 -0.000338 0.000269 -0.000258 df Au 21.907572 19.523253 17.747766 0.000129 0.000127 0.000005 df S 24.180524 20.781104 21.555550 -0.000103 -0.000541 0.000217 df Au 20.215113 21.749773 8.826676 0.000073 -0.000069 0.000047 df S 21.947308 23.746642 5.060797 -0.000588 -0.000572 -0.000223 df Au 24.135159 12.472450 16.218752 0.004290 -0.005917 0.000325 df S 21.374981 31.195227 9.362539 0.000357 0.000516 -0.000463 df S 20.977277 28.889346 20.091772 -0.000191 -0.000553 -0.000057 df Au 19.811532 13.267183 13.231978 -0.000225 0.000011 0.000114 df S 26.478718 12.095954 20.069462 0.000040 -0.000031 -0.000141 df Au 24.306753 12.227774 10.914905 -0.003603 0.005565 -0.000650 df S 28.338238 10.549213 9.402112 0.000789 -0.000306 -0.000176 df S 31.444098 18.827886 17.168619 0.000238 0.000168 0.000597 df Au 15.844866 10.865013 15.498603 0.001347 0.006470 0.000555 df S 12.566013 8.024770 17.039298 -0.000310 -0.000594 0.000394 df S 13.875418 10.114767 6.334717 0.000406 0.000536 0.000198 df S 13.852924 27.612107 6.370492 0.000296 -0.000766 -0.000513 df Au 17.927867 15.941082 17.689843 0.000039 -0.000012 0.000313 df S 17.826731 13.293695 21.450494 -0.000335 -0.000267 -0.000064 df Au 20.780837 16.433308 8.784647 -0.000156 0.000510 0.000495 df S 21.630061 13.933110 4.991178 0.000270 -0.000456 -0.000472 df Au 13.426625 25.543584 15.568381 0.004534 -0.004217 0.000637 df Au 10.440541 17.618655 10.876353 0.006578 0.000209 -0.000204 df S 7.064996 14.926020 9.296052 -0.000283 -0.000236 -0.000238 df S 12.653625 29.776647 17.194992 -0.000214 0.000195 0.000259 df Au 10.838061 11.823847 18.518782 -0.000017 0.000128 -0.000039 df Au 10.466631 12.529859 7.784102 0.000133 -0.000071 0.000115 df Au 16.807350 29.328724 18.671008 -0.000028 -0.000130 -0.000284 df Au 17.608032 29.411643 7.861275 -0.000094 0.000002 0.000213 df Au 28.951112 15.494354 18.685241 -0.000173 0.000310 0.000101 df Au 28.731964 14.712706 7.934538 0.000026 0.000007 0.000301 df Au 20.851341 10.089339 7.110581 0.000167 -0.000346 0.000024 df S 19.978696 6.100293 8.905147 0.000236 0.000173 0.000172 df Au 20.900656 6.601860 13.218684 -0.000147 0.000173 -0.000217 df Au 19.786751 9.898615 19.333167 -0.000297 -0.000336 -0.000060 df S 21.909527 6.412325 17.536635 0.000176 -0.000067 -0.000120 df Au 25.664762 25.037098 7.156217 -0.000083 0.000443 -0.000528 df S 29.526254 26.267115 9.039066 0.000204 0.000018 0.000281 df Au 28.561398 26.762403 13.352721 -0.000346 -0.000173 0.000445 df Au 26.168675 24.179343 19.457535 0.000455 0.000718 0.000109 df S 28.159206 27.746178 17.664118 -0.000033 -0.000368 -0.000084 df Au 10.305459 21.690353 7.032324 -0.000464 0.000224 -0.000675 df S 7.219014 24.381642 8.802994 0.000456 0.000008 -0.000285 df Au 7.131557 23.323883 13.112223 0.000139 0.000042 -0.000310 df Au 10.527870 22.534591 19.276195 -0.000162 0.000293 0.000406 df S 6.462133 22.495720 17.427481 0.000289 -0.000771 0.000217 df Au 18.938677 18.901839 13.255553 0.000368 -0.000207 0.000091 df C 5.571232 16.266434 6.461373 -0.000210 0.000137 -0.000268 df C 12.920049 6.799762 6.735109 -0.000056 -0.000111 0.000075 df C 5.676182 15.375515 19.374145 -0.000546 -0.000004 -0.000059 df C 13.603723 6.307933 19.870499 -0.000103 0.000343 -0.000421 df C 4.796656 25.317413 18.585043 -0.000407 0.000295 0.000015 df C 4.136306 23.346800 7.584922 -0.000646 0.000081 -0.000075 df C 15.170684 21.387768 3.088601 -0.000306 -0.000691 0.000583 df C 14.278759 19.627736 23.375505 -0.000021 -0.000211 0.000121 df C 10.672330 29.693706 20.042276 0.000580 -0.000108 -0.000637 df C 22.467805 31.993564 19.645656 0.000358 0.000420 -0.000086 df C 23.263975 31.760648 6.506643 -0.000548 -0.000115 0.000818 df C 11.431490 30.082649 6.662683 -0.000331 0.000343 0.000069 df C 22.955243 21.052671 3.128175 0.000235 0.000635 0.000549 df C 30.194785 29.501545 7.956981 0.000511 0.001015 -0.000274 df C 31.424183 27.761515 18.845098 0.000467 0.000269 0.000171 df C 21.748534 22.348932 23.473754 0.000693 -0.000419 -0.000449 df C 32.449051 20.586717 19.982103 -0.000250 -0.000600 -0.000731 df C 28.441209 9.266270 19.635999 -0.000078 0.000596 0.000069 df C 27.913347 8.599263 6.558295 -0.000023 -0.000464 -0.000391 df C 32.424836 19.774246 6.929541 0.000445 0.000159 0.000101 df C 18.780898 14.388722 3.060273 0.000668 0.000102 0.000579 df C 22.448066 3.948014 7.755661 0.000070 -0.000126 -0.000051 df C 20.301331 3.552760 18.663955 0.000296 0.000845 -0.000223 df C 20.352636 14.593689 23.448600 0.000329 0.000185 0.000183 df H 4.834291 14.704960 5.312976 -0.000278 -0.000009 0.000200 df H 6.906678 17.406799 5.363720 0.000065 -0.000157 -0.000058 df H 3.995621 17.446678 7.108841 0.000085 -0.000041 0.000386 df H 12.127194 6.470508 8.617271 -0.000094 0.000249 -0.000149 df H 14.616467 5.642365 6.462001 -0.000355 0.000525 -0.000339 df H 11.511087 6.361911 5.280399 0.000175 0.000031 0.000341 df H 4.915083 14.027207 20.752069 0.000484 0.000044 -0.000109 df H 5.276978 14.737161 17.447757 0.000365 0.000002 0.000024 df H 4.865214 17.257949 19.682049 0.000263 -0.000228 0.000347 df H 14.465299 4.535791 19.225623 -0.000026 -0.000095 -0.000224 df H 11.934692 5.878925 21.024953 -0.000199 -0.000202 -0.000052 df H 14.980667 7.398198 20.969424 0.000214 -0.000156 0.000164 df H 4.654549 25.163707 20.647571 0.000045 -0.000151 -0.000052 df H 2.902366 25.312878 17.742309 -0.000206 -0.000227 0.000001 df H 5.799361 27.048272 18.065508 -0.000163 0.000082 0.000255 df H 3.737519 21.390739 8.114658 -0.000074 0.000306 -0.000273 df H 4.191111 23.530326 5.521490 0.000412 -0.000022 0.000325 df H 2.690565 24.605037 8.376069 -0.000179 -0.000082 -0.000011 df H 13.924515 22.210115 1.648681 -0.000182 0.000103 -0.000297 df H 16.691868 20.320728 2.167159 0.000380 0.000153 -0.000451 df H 15.981805 22.891283 4.258251 0.000334 0.000568 0.000443 df H 16.159125 19.352042 24.203752 -0.000005 0.000298 0.000196 df H 13.747055 17.965560 22.265296 -0.000284 -0.000046 0.000070 df H 12.891865 19.944827 24.884517 0.000017 -0.000204 0.000239 df H 10.959343 27.949198 21.121955 -0.000087 -0.000255 0.000105 df H 8.698240 29.815823 19.420543 -0.000015 0.000270 -0.000037 df H 11.126699 31.351089 21.204689 -0.000168 0.000465 -0.000006 df H 22.034823 32.765687 17.775753 -0.000130 -0.000424 -0.000006 df H 24.513373 31.722346 19.839064 -0.000276 -0.000057 0.000097 df H 21.757383 33.254162 21.128454 -0.000286 -0.000642 -0.000204 df H 22.264993 33.136197 5.317619 -0.000321 0.000103 -0.000243 df H 23.585765 30.003305 5.459387 -0.000193 -0.000056 0.000090 df H 25.078523 32.560539 7.113841 0.000293 0.000099 0.000097 df H 9.594800 29.175197 6.354972 0.000478 0.000080 -0.000078 df H 11.795792 31.498363 5.194526 0.000425 -0.000495 0.000205 df H 11.477186 30.958439 8.535357 0.000161 -0.000397 0.000053 df H 24.054098 21.763143 1.520101 -0.000363 -0.000536 -0.000168 df H 21.229490 20.134773 2.444509 0.000409 0.000495 0.000307 df H 24.081796 19.696511 4.209801 -0.000080 -0.000202 -0.000310 df H 30.348420 29.461297 5.890689 0.000062 -0.000009 0.000207 df H 32.002267 30.073980 8.794452 -0.000067 -0.000489 -0.000051 df H 28.698315 30.799340 8.541359 0.000295 -0.000474 -0.000189 df H 32.379726 29.412178 18.034091 0.000009 -0.000168 0.000077 df H 32.413852 26.032061 18.305313 -0.000515 0.000387 0.000084 df H 31.340247 27.929713 20.908883 -0.000360 0.000015 -0.000293 df H 20.641289 20.859775 24.399487 0.000028 0.000039 0.000448 df H 20.501728 23.527755 22.314685 -0.000395 0.000174 -0.000404 df H 22.685892 23.509350 24.915581 -0.000053 0.000185 0.000620 df H 33.632631 22.158624 19.328576 -0.000092 0.000018 -0.000059 df H 33.583251 19.325156 21.175953 0.000303 -0.000314 -0.000055 df H 30.832096 21.327004 21.043904 0.000266 0.000502 -0.000032 df H 29.441531 9.316009 17.824468 0.000066 -0.000010 -0.000212 df H 27.167496 7.631058 19.688903 -0.000307 0.000321 -0.000340 df H 29.794415 9.189455 21.205515 -0.000059 0.000320 0.000158 df H 27.637399 6.647832 7.199314 -0.000091 0.000096 0.000342 df H 29.643463 8.713840 5.423000 0.000055 -0.000041 0.000264 df H 26.277267 9.213372 5.447976 0.000087 -0.000153 0.000078 df H 32.536761 21.828453 6.681970 -0.000339 -0.000433 -0.000308 df H 33.527347 18.810114 5.463703 -0.000465 0.000020 0.000308 df H 33.110466 19.246258 8.807631 -0.000254 -0.000062 -0.000164 df H 18.672333 12.850712 1.672158 -0.000128 -0.000271 -0.000289 df H 18.996530 16.201320 2.072539 0.000053 0.000321 -0.000679 df H 17.064842 14.416445 4.217760 -0.000617 -0.000050 0.000392 df H 22.385327 3.958534 5.684152 -0.000155 0.000250 -0.000040 df H 22.015374 2.050432 8.470893 -0.000047 -0.000020 -0.000040 df H 24.312644 4.541358 8.417664 -0.000232 -0.000044 0.000063 df H 20.316145 3.585211 20.737088 -0.000011 0.000030 0.000409 df H 21.388010 1.924966 17.976168 0.000310 -0.000032 -0.000041 df H 18.359082 3.448238 17.964277 -0.000064 -0.000378 -0.000169 df H 22.106422 14.876960 22.386800 0.000199 0.000038 -0.000250 df H 20.670600 13.276565 25.019256 -0.000243 -0.000212 0.000268 df H 19.678386 16.411749 24.182934 -0.000201 0.000186 0.000087 df binding energy -20.8254741Ha -566.69022eV -13068.443kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.8761331Ha Electrostatic = -2.2154845Ha Exchange-correlation = 7.3513916Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3911703Ha ===================== Total DFT-D energy = -18979.0078842Ha Total Energy Binding E Time Iter Ef -18979.007884Ha -20.8254741Ha 126.8m 15 Df binding energy extrapolated to T=0K -20.8254741 Ha -566.69022 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 136 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.889050 11.200869 9.360380 2 S 7.641572 11.901189 11.333579 3 Au 8.403591 9.849482 4.648445 4 S 7.054743 10.126550 2.636173 5 Au 9.543648 12.854297 7.020479 6 Au 11.543835 14.098250 8.602540 7 Au 7.243341 13.394196 5.433971 8 Au 7.773753 8.193337 6.979384 9 Au 5.684986 9.316236 8.566606 10 Au 8.453152 5.939741 5.393470 11 Au 12.342096 11.915154 7.048928 12 Au 14.480858 10.739988 8.262695 13 Au 11.647330 14.240547 5.794095 14 Au 14.308215 10.716251 5.456182 15 Au 7.188454 11.083970 7.003173 16 S 4.813279 8.273588 10.542434 17 S 15.395667 9.994159 3.448328 18 Au 12.702993 8.971567 7.025511 19 Au 11.592988 10.331261 9.391713 20 S 12.795782 10.996887 11.406706 21 Au 10.697377 11.509484 4.670876 22 S 11.614015 12.566182 2.678058 23 Au 12.771776 6.600136 8.582594 24 S 11.311153 16.507803 4.954442 25 S 11.100697 15.287583 10.632108 26 Au 10.483811 7.020691 7.002061 27 S 14.011934 6.400903 10.620302 28 Au 12.862580 6.470659 5.775919 29 S 14.995950 5.582403 4.975383 30 S 16.639500 9.963288 9.085242 31 Au 8.384742 5.749517 8.201508 32 S 6.649648 4.246525 9.016808 33 S 7.342555 5.352504 3.352188 34 S 7.330652 14.611698 3.371119 35 Au 9.487019 8.435657 9.361062 36 S 9.433500 7.034721 11.351113 37 Au 10.996745 8.696132 4.648635 38 S 11.446135 7.373084 2.641217 39 Au 7.105064 13.517083 8.238432 40 Au 5.524896 9.323391 5.755518 41 S 3.738635 7.898510 4.919259 42 S 6.696010 15.757123 9.099198 43 Au 5.735255 6.256911 9.799717 44 Au 5.538703 6.630516 4.119169 45 Au 8.894067 15.520093 9.880272 46 Au 9.317769 15.563971 4.160008 47 Au 15.320269 8.199259 9.887804 48 Au 15.204301 7.785629 4.198777 49 Au 11.034055 5.339048 3.762757 50 S 10.572271 3.228136 4.712401 51 Au 11.060151 3.493554 6.995026 52 Au 10.470698 5.238122 10.230671 53 S 11.594022 3.393256 9.279988 54 Au 13.581207 13.249062 3.786907 55 S 15.624621 13.899959 4.783268 56 Au 15.114041 14.162054 7.065956 57 Au 13.847867 12.795157 10.296484 58 S 14.901210 14.682645 9.347449 59 Au 5.453414 11.478040 3.721346 60 S 3.820138 12.902209 4.658344 61 Au 3.773857 12.342467 6.938690 62 Au 5.571109 11.924792 10.200523 63 S 3.419614 11.904222 9.222226 64 Au 10.021916 10.002423 7.014536 65 C 2.948169 8.607826 3.419211 66 C 6.836995 3.598279 3.564066 67 C 3.003706 8.136372 10.252356 68 C 7.198780 3.338014 10.515015 69 C 2.538281 13.397398 9.834781 70 C 2.188839 12.354595 4.013768 71 C 8.027980 11.317919 1.634417 72 C 7.555994 10.386551 12.369785 73 C 5.647554 15.713233 10.605916 74 C 11.889450 16.930265 10.396033 75 C 12.310766 16.807011 3.443167 76 C 6.049284 15.919053 3.525740 77 C 12.147392 11.140594 1.655359 78 C 15.978392 15.611545 4.210653 79 C 16.628962 14.690761 9.972396 80 C 11.508829 11.826546 12.421776 81 C 17.171298 10.894021 10.574073 82 C 15.050440 4.903499 10.390923 83 C 14.771107 4.550534 3.470500 84 C 17.158484 10.464080 3.666955 85 C 9.938423 7.614184 1.619427 86 C 11.879005 2.089199 4.104119 87 C 10.743001 1.880040 9.876540 88 C 10.770151 7.722648 12.408465 89 H 2.558197 7.781530 2.811506 90 H 3.654857 9.211281 2.838359 91 H 2.114391 9.232384 3.761837 92 H 6.417435 3.424046 4.560063 93 H 7.734701 2.985811 3.419544 94 H 6.091405 3.366578 2.794267 95 H 2.600950 7.422878 10.981522 96 H 2.792457 7.798570 9.232955 97 H 2.574561 9.132514 10.415292 98 H 7.654707 2.400237 10.173762 99 H 6.315567 3.110993 11.125926 100 H 7.927428 3.914958 11.096541 101 H 2.463081 13.316060 10.926224 102 H 1.535866 13.394998 9.388825 103 H 3.068890 14.313329 9.559855 104 H 1.977810 11.319492 4.294092 105 H 2.217840 12.451713 2.921847 106 H 1.423786 13.020425 4.432425 107 H 7.368536 11.753087 0.872444 108 H 8.832956 10.753266 1.146811 109 H 8.457207 12.113545 2.253369 110 H 8.551041 10.240660 12.808074 111 H 7.274628 9.506965 11.782287 112 H 6.822081 10.554348 13.168319 113 H 5.799434 14.790078 11.177257 114 H 4.602910 15.777854 10.276909 115 H 5.887996 16.590282 11.221038 116 H 11.660326 17.338855 9.406523 117 H 12.971918 16.786743 10.498381 118 H 11.513511 17.597344 11.180696 119 H 11.782127 17.534921 2.813963 120 H 12.481049 15.877065 2.888983 121 H 13.270983 17.230295 3.764482 122 H 5.077350 15.438849 3.362906 123 H 6.242064 16.668216 2.748825 124 H 6.073465 16.382501 4.516716 125 H 12.728881 11.516559 0.804403 126 H 11.234162 10.654863 1.293579 127 H 12.743537 10.422945 2.227731 128 H 16.059692 15.590247 3.117218 129 H 16.934870 15.914465 4.653824 130 H 15.186494 16.298309 4.519893 131 H 17.134613 15.564255 9.543230 132 H 17.152672 13.775573 9.686754 133 H 16.584544 14.779768 11.064504 134 H 10.922900 11.038518 12.911653 135 H 10.849047 12.450352 11.808423 136 H 12.004857 12.440612 13.184758 137 H 17.797622 11.725839 10.228242 138 H 17.771491 10.226432 11.205832 139 H 16.315643 11.285765 11.135954 140 H 15.579787 4.929820 9.432302 141 H 14.376420 4.038182 10.418919 142 H 15.766525 4.862850 11.221475 143 H 14.625081 3.517881 3.809713 144 H 15.686645 4.611166 2.869728 145 H 13.905331 4.875506 2.882945 146 H 17.217712 11.551120 3.535946 147 H 17.741908 9.953884 2.891267 148 H 17.521304 10.184681 4.660798 149 H 9.880973 6.800304 0.884868 150 H 10.052531 8.573369 1.096740 151 H 9.030325 7.628854 2.231942 152 H 11.845805 2.094766 3.007924 153 H 11.650034 1.085042 4.482603 154 H 12.865697 2.403183 4.454436 155 H 10.750841 1.897212 10.973594 156 H 11.318047 1.018648 9.512579 157 H 9.715208 1.824729 9.506286 158 H 11.698215 7.872548 11.846584 159 H 10.938411 7.025656 13.239620 160 H 10.413353 8.684723 12.797058 ---------------------------------------------------------------------- Energy is -20.825474109 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.455 4.544 Dihedral: 7 39 9 40 -6.618 -5.496 Dihedral: 40 9 31 10 5.965 5.258 Dihedral: 10 31 23 28 -6.492 -5.341 Dihedral: 28 23 12 14 5.792 4.829 Dihedral: 14 12 6 13 -6.473 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 136 -18979.0078842 -0.0000358 0.001015 0.008153 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.616855Ha -20.4344446Ha 1.44E-02 126.9m 1 Ef -18978.610079Ha -20.4276687Ha 1.12E-02 126.9m 2 Ef -18978.617723Ha -20.4353128Ha 2.46E-03 127.0m 3 Ef -18978.617032Ha -20.4346221Ha 1.19E-03 127.0m 4 Ef -18978.616925Ha -20.4345150Ha 8.09E-04 127.1m 5 Ef -18978.616890Ha -20.4344798Ha 5.65E-04 127.1m 6 Ef -18978.616886Ha -20.4344763Ha 9.09E-05 127.2m 7 Ef -18978.616907Ha -20.4344972Ha 3.73E-05 127.2m 8 Ef -18978.616911Ha -20.4345012Ha 1.85E-05 127.3m 9 Ef -18978.616913Ha -20.4345025Ha 1.04E-05 127.3m 10 Ef -18978.616914Ha -20.4345038Ha 5.06E-06 127.4m 11 Ef -18978.616915Ha -20.4345047Ha 2.33E-06 127.4m 12 Ef -18978.616915Ha -20.4345053Ha 1.02E-06 127.5m 13 Ef -18978.616915Ha -20.4345054Ha 6.22E-07 127.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16938Ha -4.609eV Energy of Lowest Unoccupied Molecular Orbital: -0.11359Ha -3.091eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.797585 21.164351 17.688102 -0.000410 0.000331 -0.000638 df S 14.438499 22.487715 21.417368 0.000122 0.000009 -0.000624 df Au 15.880126 18.613545 8.783528 0.000344 -0.000164 0.000588 df S 13.330467 19.137044 4.980206 -0.000109 -0.000407 0.000034 df Au 18.034183 24.286652 13.267555 0.000230 0.000013 0.000108 df Au 21.817300 26.641423 16.252917 0.002704 0.005787 0.000041 df Au 13.687194 25.313711 10.268681 -0.004552 0.004378 -0.000025 df Au 14.689612 15.484796 13.186364 0.000723 0.000205 -0.000757 df Au 10.743865 17.606716 16.193335 -0.006530 -0.000089 0.000309 df Au 15.971425 11.225000 10.193314 -0.002015 -0.005907 -0.000497 df Au 23.323894 22.515212 13.317419 0.000106 -0.000275 0.000123 df Au 27.363339 20.296754 15.615462 -0.006216 -0.001927 0.000238 df Au 22.007790 26.909331 10.944155 -0.002970 -0.005726 -0.000680 df Au 27.038944 20.245743 10.309756 0.006130 0.001817 -0.000014 df Au 13.579489 20.948388 13.233297 -0.000286 0.000270 -0.000159 df S 9.092110 15.633028 19.921479 0.000161 0.000237 0.000249 df S 29.099206 18.889369 6.517227 -0.000406 -0.000027 0.000192 df Au 24.005242 16.952782 13.277984 -0.000240 0.000271 -0.000177 df Au 21.908281 19.522741 17.747006 0.000185 0.000113 -0.000074 df S 24.180176 20.779706 21.558835 0.000003 -0.000989 0.000409 df Au 20.216952 21.749073 8.826015 0.000185 -0.000061 0.000000 df S 21.951912 23.748392 5.062541 -0.000097 -0.000583 -0.000392 df Au 24.133604 12.474755 16.223867 0.004372 -0.005847 0.000707 df S 21.373974 31.194908 9.361876 0.000257 0.000428 -0.000046 df S 20.980792 28.892917 20.087434 -0.000061 -0.000388 -0.000105 df Au 19.813402 13.261073 13.231314 -0.000169 -0.000218 0.000105 df S 26.478338 12.090922 20.068776 -0.000320 -0.000096 -0.000385 df Au 24.308178 12.229395 10.914200 -0.003555 0.005567 -0.000756 df S 28.336252 10.550055 9.401089 0.000526 -0.000661 -0.000182 df S 31.442381 18.828464 17.169931 0.000192 0.000226 0.000425 df Au 15.845267 10.868424 15.502846 0.001355 0.006419 0.000707 df S 12.567781 8.024852 17.036666 -0.000255 -0.000404 0.000085 df S 13.876733 10.108092 6.336294 0.000497 0.000060 0.000263 df S 13.851194 27.615392 6.371885 0.000362 -0.000662 -0.000297 df Au 17.929297 15.935583 17.689964 0.000049 -0.000297 0.000519 df S 17.827651 13.291540 21.450963 -0.000464 -0.000329 -0.000360 df Au 20.777114 16.431015 8.782602 -0.000233 0.000457 0.000329 df S 21.630820 13.934312 4.989107 0.000558 -0.000073 -0.000357 df Au 13.429729 25.547176 15.569352 0.004571 -0.004221 0.000620 df Au 10.438957 17.618206 10.877742 0.006603 0.000199 -0.000224 df S 7.065773 14.925655 9.294602 -0.000283 -0.000078 -0.000133 df S 12.654524 29.780490 17.197237 -0.000227 0.000233 0.000063 df Au 10.835684 11.821323 18.517300 0.000047 -0.000047 -0.000015 df Au 10.466122 12.525906 7.782791 0.000034 -0.000056 0.000084 df Au 16.809426 29.334446 18.671839 0.000009 -0.000057 -0.000217 df Au 17.605635 29.415123 7.858042 -0.000273 -0.000045 0.000047 df Au 28.953345 15.490971 18.687171 -0.000069 0.000302 0.000138 df Au 28.734849 14.715060 7.931673 0.000056 0.000191 0.000115 df Au 20.851963 10.088744 7.111161 0.000125 -0.000556 0.000149 df S 19.977300 6.099522 8.903754 0.000151 0.000169 0.000015 df Au 20.901499 6.600486 13.217722 -0.000062 0.000164 -0.000263 df Au 19.787819 9.897415 19.333739 -0.000386 -0.000189 0.000005 df S 21.909746 6.409032 17.536594 0.000176 -0.000227 -0.000122 df Au 25.666822 25.032806 7.160190 -0.000413 0.000316 -0.000555 df S 29.530062 26.266386 9.040017 0.000376 0.000110 0.000122 df Au 28.562686 26.763032 13.353200 -0.000251 -0.000179 0.000181 df Au 26.169089 24.181368 19.458084 0.000708 0.001331 -0.000202 df S 28.157489 27.745631 17.668684 -0.000064 -0.000564 0.000640 df Au 10.306960 21.692038 7.035050 -0.000482 0.000331 -0.000575 df S 7.219417 24.382205 8.804236 0.000142 -0.000118 -0.000446 df Au 7.129862 23.322371 13.112971 0.000112 0.000004 -0.000268 df Au 10.527780 22.529571 19.272944 0.000004 0.000173 0.000418 df S 6.458094 22.495481 17.427300 -0.000015 -0.000615 0.000154 df Au 18.936621 18.899177 13.254491 0.000209 -0.000147 0.000019 df C 5.572888 16.265203 6.458289 -0.000342 0.000215 -0.000449 df C 12.920981 6.795653 6.735665 -0.000090 0.000374 0.000039 df C 5.674713 15.375484 19.372341 -0.000094 -0.000115 0.000023 df C 13.604045 6.311568 19.872467 -0.000151 0.000333 -0.000219 df C 4.799419 25.320156 18.583608 -0.000258 0.000138 -0.000030 df C 4.139380 23.345339 7.588404 -0.000224 0.000140 0.000097 df C 15.169212 21.392130 3.086837 -0.000065 -0.000047 0.000318 df C 14.278436 19.623984 23.375009 0.000070 -0.000725 0.000463 df C 10.673651 29.692659 20.046105 0.000615 -0.000080 -0.000354 df C 22.470018 31.997021 19.645045 0.000165 0.000304 -0.000100 df C 23.263678 31.759741 6.503740 -0.000545 -0.000087 0.000535 df C 11.428792 30.083762 6.663124 0.000023 0.000139 0.000049 df C 22.953706 21.054083 3.132426 -0.000178 0.001357 0.000978 df C 30.190884 29.500905 7.958675 0.000310 0.000463 -0.000078 df C 31.422914 27.759346 18.842208 -0.000047 0.000205 -0.000114 df C 21.746503 22.353592 23.473952 0.000077 0.000092 -0.000108 df C 32.447641 20.586429 19.984994 -0.000324 -0.000655 -0.000713 df C 28.441540 9.260363 19.635743 0.000080 0.000093 -0.000100 df C 27.912493 8.604285 6.556334 0.000025 -0.000265 -0.000170 df C 32.428720 19.776141 6.929911 0.000128 -0.000044 0.000017 df C 18.778390 14.385819 3.058791 0.000114 -0.000082 0.000299 df C 22.448466 3.948877 7.757269 -0.000345 0.000216 0.000164 df C 20.298314 3.551798 18.663817 0.000444 0.000742 -0.000242 df C 20.355648 14.593881 23.447790 0.000723 0.000487 0.000521 df H 4.841364 14.704072 5.306207 -0.000251 0.000025 0.000157 df H 6.908989 17.408949 5.365984 0.000003 -0.000277 0.000084 df H 3.995039 17.441835 7.105770 0.000203 -0.000122 0.000410 df H 12.127031 6.465459 8.617181 -0.000016 0.000219 -0.000162 df H 14.617634 5.636791 6.465518 -0.000206 0.000405 -0.000276 df H 11.513001 6.357513 5.279526 0.000074 0.000032 0.000248 df H 4.907322 14.030752 20.750427 0.000296 0.000058 -0.000148 df H 5.276252 14.734705 17.446903 0.000391 0.000026 0.000144 df H 4.864159 17.259070 19.675775 0.000208 -0.000193 0.000346 df H 14.464917 4.537730 19.230966 0.000020 -0.000125 -0.000229 df H 11.936224 5.886461 21.029788 -0.000109 -0.000205 0.000007 df H 14.982050 7.403970 20.967457 0.000145 -0.000184 0.000114 df H 4.658975 25.170024 20.646547 -0.000031 -0.000154 -0.000052 df H 2.903582 25.315411 17.744496 -0.000169 -0.000281 0.000055 df H 5.801991 27.049929 18.059230 -0.000146 0.000161 0.000197 df H 3.740869 21.390060 8.121987 -0.000044 0.000256 -0.000189 df H 4.191063 23.526470 5.524474 0.000327 0.000065 0.000285 df H 2.693173 24.604749 8.377066 -0.000174 -0.000040 -0.000074 df H 13.924139 22.214173 1.646732 -0.000011 0.000004 -0.000232 df H 16.689791 20.324374 2.166763 0.000179 0.000199 -0.000318 df H 15.979173 22.892440 4.259210 0.000175 0.000225 0.000299 df H 16.157965 19.349025 24.202089 -0.000386 0.000367 0.000014 df H 13.747109 17.964810 22.262815 -0.000186 0.000404 0.000269 df H 12.891356 19.940102 24.882474 0.000250 -0.000244 -0.000067 df H 10.961800 27.945684 21.121312 -0.000006 -0.000255 0.000091 df H 8.700062 29.816771 19.422665 -0.000040 0.000367 -0.000128 df H 11.125939 31.347684 21.212171 -0.000294 0.000384 -0.000015 df H 22.035389 32.771913 17.776754 -0.000154 -0.000448 0.000030 df H 24.515958 31.725353 19.836944 -0.000200 -0.000094 0.000150 df H 21.761778 33.256482 21.130168 -0.000263 -0.000548 -0.000171 df H 22.265540 33.132997 5.311547 -0.000187 0.000122 -0.000296 df H 23.588664 30.000981 5.460127 -0.000153 -0.000047 0.000111 df H 25.076513 32.562761 7.111526 0.000228 0.000113 0.000083 df H 9.591303 29.174195 6.360577 0.000207 -0.000037 -0.000056 df H 11.788103 31.499234 5.192389 0.000413 -0.000265 0.000061 df H 11.476399 30.962557 8.534677 0.000161 -0.000368 0.000124 df H 24.056389 21.763500 1.525720 -0.000102 -0.000422 -0.000150 df H 21.228495 20.132772 2.447929 0.000108 0.000075 0.000206 df H 24.081223 19.695017 4.211193 0.000096 -0.000443 -0.000337 df H 30.343352 29.462949 5.891806 0.000143 0.000056 0.000107 df H 31.999626 30.077920 8.792053 0.000165 -0.000378 -0.000073 df H 28.693339 30.798575 8.543778 0.000110 -0.000216 -0.000161 df H 32.377191 29.412652 18.033191 0.000118 0.000055 0.000048 df H 32.414192 26.030788 18.299323 -0.000336 0.000160 0.000061 df H 31.342984 27.924892 20.906731 -0.000389 0.000046 -0.000215 df H 20.638870 20.865612 24.398849 0.000307 0.000185 0.000298 df H 20.504977 23.532104 22.311551 -0.000023 -0.000053 -0.000195 df H 22.684247 23.513070 24.914565 -0.000219 -0.000045 0.000339 df H 33.635378 22.156946 19.332790 0.000141 0.000242 -0.000162 df H 33.577786 19.323336 21.181731 0.000348 -0.000380 0.000092 df H 30.829327 21.328074 21.044231 0.000160 0.000447 0.000020 df H 29.440427 9.311226 17.824657 -0.000053 0.000075 0.000132 df H 27.167862 7.626572 19.691460 -0.000148 0.000633 -0.000274 df H 29.795830 9.185815 21.203653 -0.000140 0.000322 -0.000013 df H 27.639654 6.651639 7.194871 -0.000094 0.000154 0.000345 df H 29.640478 8.721993 5.417687 0.000080 -0.000059 0.000171 df H 26.273927 9.216904 5.449129 0.000126 -0.000166 0.000133 df H 32.541808 21.831080 6.687388 -0.000299 -0.000387 -0.000214 df H 33.533630 18.814715 5.463753 -0.000324 0.000002 0.000295 df H 33.114016 19.246357 8.807079 -0.000346 0.000034 -0.000331 df H 18.667291 12.851600 1.668430 -0.000275 0.000132 -0.000149 df H 18.992919 16.198885 2.073989 0.000093 -0.000027 -0.000496 df H 17.065549 14.411958 4.218445 -0.000176 -0.000067 0.000137 df H 22.387011 3.956276 5.684901 -0.000131 0.000195 -0.000287 df H 22.018800 2.049646 8.472907 -0.000052 -0.000364 -0.000010 df H 24.314182 4.543854 8.418412 0.000147 0.000024 0.000150 df H 20.312166 3.583147 20.736754 -0.000126 -0.000004 0.000318 df H 21.381753 1.922715 17.975269 0.000288 0.000085 0.000010 df H 18.355273 3.452336 17.966150 -0.000023 -0.000298 -0.000060 df H 22.105743 14.877530 22.382440 -0.000172 -0.000047 -0.000097 df H 20.677168 13.277982 25.017593 -0.000244 0.000003 0.000071 df H 19.680522 16.410392 24.181503 -0.000092 -0.000195 -0.000057 df binding energy -20.8255322Ha -566.69181eV -13068.480kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.8814150Ha Electrostatic = -2.2102762Ha Exchange-correlation = 7.3512635Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3910268Ha ===================== Total DFT-D energy = -18979.0079423Ha Total Energy Binding E Time Iter Ef -18979.007942Ha -20.8255322Ha 127.7m 15 Df binding energy extrapolated to T=0K -20.8255322 Ha -566.69181 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 137 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.888899 11.199692 9.360140 2 S 7.640524 11.899986 11.333583 3 Au 8.403401 9.849864 4.648043 4 S 7.054180 10.126888 2.635412 5 Au 9.543279 12.851943 7.020888 6 Au 11.545218 14.098034 8.600673 7 Au 7.242951 13.395439 5.433952 8 Au 7.773408 8.194201 6.977923 9 Au 5.685408 9.317073 8.569144 10 Au 8.451714 5.940014 5.394070 11 Au 12.342473 11.914537 7.047275 12 Au 14.480055 10.740580 8.263347 13 Au 11.646021 14.239805 5.791397 14 Au 14.308393 10.713586 5.455688 15 Au 7.185956 11.085410 7.002759 16 S 4.811337 8.272642 10.541993 17 S 15.398637 9.995823 3.448768 18 Au 12.703027 8.971026 7.026407 19 Au 11.593363 10.330989 9.391311 20 S 12.795598 10.996147 11.408444 21 Au 10.698350 11.509114 4.670526 22 S 11.616452 12.567108 2.678981 23 Au 12.770953 6.601356 8.585301 24 S 11.310620 16.507634 4.954091 25 S 11.102557 15.289473 10.629812 26 Au 10.484801 7.017458 7.001710 27 S 14.011733 6.398240 10.619939 28 Au 12.863334 6.471517 5.775546 29 S 14.994899 5.582849 4.974842 30 S 16.638592 9.963594 9.085936 31 Au 8.384954 5.751322 8.203753 32 S 6.650583 4.246569 9.015415 33 S 7.343251 5.348972 3.353022 34 S 7.329736 14.613436 3.371856 35 Au 9.487775 8.432748 9.361126 36 S 9.433987 7.033580 11.351361 37 Au 10.994775 8.694918 4.647553 38 S 11.446537 7.373721 2.640122 39 Au 7.106706 13.518983 8.238947 40 Au 5.524058 9.323153 5.756253 41 S 3.739046 7.898317 4.918491 42 S 6.696486 15.759157 9.100386 43 Au 5.733997 6.255575 9.798933 44 Au 5.538433 6.628424 4.118475 45 Au 8.895165 15.523120 9.880712 46 Au 9.316501 15.565813 4.158297 47 Au 15.321450 8.197469 9.888825 48 Au 15.205827 7.786875 4.197261 49 Au 11.034384 5.338733 3.763064 50 S 10.571532 3.227728 4.711664 51 Au 11.060597 3.492827 6.994517 52 Au 10.471263 5.237486 10.230974 53 S 11.594138 3.391513 9.279966 54 Au 13.582297 13.246791 3.789009 55 S 15.626636 13.899573 4.783771 56 Au 15.114722 14.162387 7.066209 57 Au 13.848085 12.796229 10.296775 58 S 14.900301 14.682356 9.349865 59 Au 5.454209 11.478932 3.722788 60 S 3.820351 12.902507 4.659001 61 Au 3.772961 12.341667 6.939086 62 Au 5.571061 11.922135 10.198803 63 S 3.417476 11.904096 9.222130 64 Au 10.020828 10.001014 7.013975 65 C 2.949045 8.607175 3.417579 66 C 6.837489 3.596105 3.564361 67 C 3.002929 8.136356 10.251401 68 C 7.198951 3.339938 10.516057 69 C 2.539743 13.398850 9.834022 70 C 2.190466 12.353821 4.015611 71 C 8.027201 11.320228 1.633484 72 C 7.555823 10.384565 12.369522 73 C 5.648253 15.712679 10.607942 74 C 11.890621 16.932094 10.395710 75 C 12.310608 16.806531 3.441631 76 C 6.047856 15.919641 3.525973 77 C 12.146578 11.141341 1.657609 78 C 15.976328 15.611206 4.211549 79 C 16.628290 14.689613 9.970867 80 C 11.507754 11.829012 12.421880 81 C 17.170552 10.893869 10.575603 82 C 15.050615 4.900373 10.390788 83 C 14.770655 4.553192 3.469463 84 C 17.160540 10.465083 3.667151 85 C 9.937096 7.612648 1.618642 86 C 11.879217 2.089656 4.104970 87 C 10.741405 1.879531 9.876467 88 C 10.771745 7.722749 12.408036 89 H 2.561939 7.781060 2.807924 90 H 3.656079 9.212419 2.839556 91 H 2.114084 9.229821 3.760212 92 H 6.417349 3.421374 4.560016 93 H 7.735319 2.982862 3.421405 94 H 6.092417 3.364251 2.793805 95 H 2.596843 7.424754 10.980653 96 H 2.792072 7.797270 9.232503 97 H 2.574002 9.133106 10.411972 98 H 7.654505 2.401263 10.176589 99 H 6.316378 3.114981 11.128484 100 H 7.928159 3.918012 11.095500 101 H 2.465423 13.319403 10.925682 102 H 1.536510 13.396339 9.389983 103 H 3.070282 14.314206 9.556533 104 H 1.979583 11.319132 4.297970 105 H 2.217815 12.449672 2.923426 106 H 1.425166 13.020272 4.432952 107 H 7.368337 11.755234 0.871413 108 H 8.831857 10.755195 1.146602 109 H 8.455814 12.114157 2.253877 110 H 8.550427 10.239063 12.807194 111 H 7.274657 9.506568 11.780974 112 H 6.821812 10.551848 13.167238 113 H 5.800735 14.788219 11.176917 114 H 4.603875 15.778355 10.278032 115 H 5.887593 16.588480 11.224997 116 H 11.660626 17.342149 9.407053 117 H 12.973287 16.788334 10.497259 118 H 11.515837 17.598572 11.181603 119 H 11.782416 17.533227 2.810750 120 H 12.482584 15.875835 2.889375 121 H 13.269919 17.231471 3.763257 122 H 5.075499 15.438319 3.365872 123 H 6.237995 16.668677 2.747694 124 H 6.073049 16.384680 4.516356 125 H 12.730093 11.516748 0.807376 126 H 11.233636 10.653804 1.295388 127 H 12.743234 10.422154 2.228467 128 H 16.057010 15.591121 3.117810 129 H 16.933473 15.916550 4.652554 130 H 15.183861 16.297904 4.521173 131 H 17.133271 15.564505 9.542754 132 H 17.152852 13.774900 9.683585 133 H 16.585993 14.777216 11.063366 134 H 10.921620 11.041606 12.911315 135 H 10.850767 12.452653 11.806765 136 H 12.003986 12.442581 13.184220 137 H 17.799076 11.724951 10.230472 138 H 17.768599 10.225469 11.208890 139 H 16.314177 11.286331 11.136128 140 H 15.579203 4.927289 9.432402 141 H 14.376614 4.035808 10.420272 142 H 15.767274 4.860924 11.220490 143 H 14.626275 3.519896 3.807362 144 H 15.685066 4.615480 2.866916 145 H 13.903563 4.877376 2.883555 146 H 17.220383 11.552510 3.538813 147 H 17.745233 9.956318 2.891294 148 H 17.523183 10.184733 4.660506 149 H 9.878305 6.800774 0.882895 150 H 10.050620 8.572081 1.097508 151 H 9.030700 7.626480 2.232305 152 H 11.846696 2.093571 3.008320 153 H 11.651847 1.084626 4.483669 154 H 12.866511 2.404504 4.454832 155 H 10.748735 1.896120 10.973418 156 H 11.314737 1.017457 9.512103 157 H 9.713192 1.826898 9.507277 158 H 11.697855 7.872850 11.844277 159 H 10.941886 7.026406 13.238740 160 H 10.414484 8.684005 12.796300 ---------------------------------------------------------------------- Energy is -20.825532225 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.459 4.544 Dihedral: 7 39 9 40 -6.598 -5.496 Dihedral: 40 9 31 10 5.949 5.258 Dihedral: 10 31 23 28 -6.476 -5.341 Dihedral: 28 23 12 14 5.776 4.829 Dihedral: 14 12 6 13 -6.451 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 137 -18979.0079423 -0.0000581 0.001357 0.012675 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.616962Ha -20.4345518Ha 1.44E-02 127.8m 1 Ef -18978.610232Ha -20.4278222Ha 1.12E-02 127.9m 2 Ef -18978.617884Ha -20.4354735Ha 2.46E-03 127.9m 3 Ef -18978.617196Ha -20.4347855Ha 1.21E-03 128.0m 4 Ef -18978.617086Ha -20.4346763Ha 8.20E-04 128.0m 5 Ef -18978.617049Ha -20.4346391Ha 5.67E-04 128.1m 6 Ef -18978.617044Ha -20.4346342Ha 9.10E-05 128.1m 7 Ef -18978.617065Ha -20.4346552Ha 3.72E-05 128.2m 8 Ef -18978.617069Ha -20.4346591Ha 1.85E-05 128.2m 9 Ef -18978.617071Ha -20.4346605Ha 1.04E-05 128.3m 10 Ef -18978.617072Ha -20.4346618Ha 5.10E-06 128.3m 11 Ef -18978.617073Ha -20.4346627Ha 2.33E-06 128.4m 12 Ef -18978.617073Ha -20.4346632Ha 1.02E-06 128.4m 13 Ef -18978.617073Ha -20.4346634Ha 6.18E-07 128.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16939Ha -4.609eV Energy of Lowest Unoccupied Molecular Orbital: -0.11356Ha -3.090eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.797310 21.161674 17.688102 -0.000360 0.000373 -0.000676 df S 14.435581 22.482006 21.419183 0.000009 -0.000043 -0.000417 df Au 15.879865 18.614980 8.781620 0.000341 -0.000202 0.000543 df S 13.331473 19.142158 4.977912 -0.000178 -0.000553 0.000143 df Au 18.033528 24.282935 13.268276 0.000140 -0.000111 0.000145 df Au 21.819840 26.640562 16.249934 0.002763 0.005705 0.000064 df Au 13.686835 25.315188 10.268842 -0.004566 0.004378 -0.000145 df Au 14.688620 15.485643 13.184584 0.000701 0.000262 -0.000853 df Au 10.746304 17.608725 16.196750 -0.006516 -0.000063 0.000533 df Au 15.969965 11.225953 10.194828 -0.001992 -0.005802 -0.000467 df Au 23.324541 22.514426 13.314923 0.000138 -0.000237 0.000072 df Au 27.361714 20.297795 15.618188 -0.006202 -0.001887 0.000296 df Au 22.006170 26.907584 10.939371 -0.002894 -0.005655 -0.000820 df Au 27.039491 20.241683 10.309572 0.006112 0.001742 -0.000225 df Au 13.575943 20.950196 13.232380 -0.000356 0.000291 -0.000214 df S 9.088919 15.631166 19.919275 -0.000115 0.000310 -0.000016 df S 29.104462 18.891743 6.519138 -0.000117 0.000070 0.000494 df Au 24.005717 16.951547 13.279724 -0.000146 0.000187 -0.000071 df Au 21.909061 19.522332 17.746831 0.000221 0.000086 -0.000124 df S 24.177288 20.782702 21.562554 0.000195 -0.001078 0.000429 df Au 20.219220 21.748789 8.826061 0.000276 -0.000023 -0.000016 df S 21.957647 23.748226 5.063632 0.000258 -0.000321 -0.000365 df Au 24.131267 12.477418 16.226560 0.004336 -0.005715 0.000853 df S 21.373537 31.193190 9.359209 0.000004 0.000253 0.000389 df S 20.983828 28.896295 20.083092 0.000038 -0.000138 -0.000199 df Au 19.815526 13.255960 13.229948 -0.000011 -0.000415 0.000073 df S 26.478065 12.086710 20.067532 -0.000495 -0.000081 -0.000534 df Au 24.309156 12.231059 10.912435 -0.003498 0.005575 -0.000806 df S 28.333015 10.550908 9.397886 0.000259 -0.000796 -0.000181 df S 31.439986 18.829192 17.173153 0.000032 0.000129 0.000127 df Au 15.846332 10.869964 15.506902 0.001246 0.006264 0.000875 df S 12.571351 8.025669 17.036669 -0.000163 -0.000067 -0.000237 df S 13.877401 10.101715 6.337831 0.000427 -0.000310 0.000275 df S 13.849582 27.618705 6.374068 0.000337 -0.000427 -0.000054 df Au 17.931230 15.930853 17.689408 0.000056 -0.000457 0.000622 df S 17.832305 13.290992 21.453293 -0.000368 -0.000284 -0.000391 df Au 20.774221 16.428523 8.779498 -0.000245 0.000336 0.000098 df S 21.627555 13.934791 4.986140 0.000728 0.000188 -0.000170 df Au 13.431728 25.549505 15.570910 0.004575 -0.004175 0.000625 df Au 10.436946 17.617455 10.877887 0.006495 0.000122 -0.000297 df S 7.067727 14.925701 9.291336 -0.000171 0.000071 -0.000085 df S 12.655376 29.782062 17.201465 -0.000092 0.000212 -0.000168 df Au 10.834622 11.819495 18.516615 0.000101 -0.000180 0.000015 df Au 10.466284 12.522436 7.780781 -0.000048 -0.000027 0.000057 df Au 16.811264 29.338528 18.673313 0.000038 0.000009 -0.000166 df Au 17.604180 29.417495 7.854902 -0.000357 -0.000071 -0.000075 df Au 28.954598 15.488230 18.690008 -0.000006 0.000269 0.000177 df Au 28.737028 14.716441 7.928677 0.000065 0.000254 -0.000016 df Au 20.851538 10.088884 7.110860 0.000124 -0.000575 0.000184 df S 19.977592 6.098434 8.902407 0.000031 0.000154 -0.000095 df Au 20.902316 6.598847 13.217171 0.000035 0.000144 -0.000254 df Au 19.789833 9.896682 19.335222 -0.000414 -0.000109 0.000034 df S 21.907780 6.405904 17.536874 0.000165 -0.000174 -0.000164 df Au 25.670151 25.028083 7.163329 -0.000567 0.000208 -0.000519 df S 29.532292 26.267701 9.040401 0.000384 0.000218 -0.000045 df Au 28.564312 26.764354 13.353155 -0.000150 -0.000164 -0.000046 df Au 26.167240 24.182392 19.459662 0.000712 0.001425 -0.000245 df S 28.157121 27.744946 17.671674 -0.000044 -0.000536 0.001055 df Au 10.309777 21.694743 7.037693 -0.000394 0.000334 -0.000529 df S 7.218578 24.381557 8.806106 -0.000179 -0.000201 -0.000501 df Au 7.127608 23.321213 13.114337 0.000069 -0.000045 -0.000187 df Au 10.527155 22.523446 19.270588 0.000105 0.000019 0.000393 df S 6.454632 22.497843 17.427502 -0.000257 -0.000307 0.000074 df Au 18.935056 18.896679 13.253615 0.000072 -0.000086 0.000030 df C 5.576180 16.264107 6.453728 -0.000335 0.000173 -0.000400 df C 12.921744 6.791322 6.736876 -0.000057 0.000798 -0.000005 df C 5.673891 15.375155 19.368878 0.000465 -0.000149 0.000111 df C 13.605204 6.315488 19.877730 -0.000117 0.000236 -0.000011 df C 4.803691 25.325591 18.581630 -0.000076 -0.000128 -0.000087 df C 4.141475 23.341224 7.592155 0.000226 0.000207 0.000234 df C 15.170776 21.401269 3.086345 0.000199 0.000495 0.000024 df C 14.277274 19.616380 23.373056 0.000100 -0.000792 0.000549 df C 10.675399 29.690504 20.053292 0.000474 -0.000042 -0.000012 df C 22.471351 31.999435 19.643417 -0.000112 -0.000070 -0.000093 df C 23.263394 31.757636 6.497371 -0.000379 -0.000010 0.000147 df C 11.426920 30.084205 6.663672 0.000460 -0.000226 0.000022 df C 22.953895 21.049806 3.136195 -0.000426 0.001474 0.001073 df C 30.185033 29.502548 7.961225 0.000106 -0.000227 0.000118 df C 31.423177 27.754575 18.839168 -0.000497 0.000128 -0.000324 df C 21.740903 22.361583 23.473339 -0.000423 0.000465 0.000197 df C 32.445920 20.587267 19.990997 -0.000232 -0.000485 -0.000484 df C 28.441503 9.255291 19.634426 0.000165 -0.000244 -0.000195 df C 27.910701 8.609409 6.551540 0.000090 -0.000037 0.000106 df C 32.431739 19.777921 6.931386 -0.000401 -0.000241 -0.000082 df C 18.771203 14.382722 3.057858 -0.000389 -0.000170 -0.000032 df C 22.452204 3.950172 7.759292 -0.000587 0.000381 0.000269 df C 20.291685 3.549942 18.663115 0.000459 0.000380 -0.000147 df C 20.361766 14.594899 23.446195 0.000735 0.000491 0.000597 df H 4.850607 14.703269 5.297156 -0.000278 -0.000001 0.000051 df H 6.912315 17.412332 5.366364 0.000001 -0.000301 0.000130 df H 3.994653 17.436731 7.099790 0.000190 -0.000119 0.000418 df H 12.127966 6.460437 8.618562 0.000027 0.000190 -0.000098 df H 14.618072 5.630366 6.467950 -0.000025 0.000233 -0.000218 df H 11.513191 6.354229 5.280228 -0.000061 0.000067 0.000106 df H 4.900822 14.032083 20.746155 0.000080 -0.000012 -0.000099 df H 5.276323 14.733360 17.443540 0.000404 0.000017 0.000161 df H 4.862512 17.259331 19.669683 0.000094 -0.000091 0.000361 df H 14.461841 4.537976 19.240356 0.000046 -0.000191 -0.000240 df H 11.937978 5.898451 21.038810 -0.000094 -0.000217 0.000081 df H 14.986359 7.409596 20.966840 0.000090 -0.000143 0.000071 df H 4.664612 25.180368 20.645110 -0.000111 -0.000142 -0.000028 df H 2.906419 25.321145 17.745796 -0.000135 -0.000318 0.000090 df H 5.806468 27.053792 18.051524 -0.000136 0.000226 0.000122 df H 3.743176 21.386797 8.130859 -0.000046 0.000113 -0.000072 df H 4.189742 23.519002 5.527373 0.000227 0.000157 0.000145 df H 2.694898 24.602276 8.378265 -0.000194 0.000051 -0.000087 df H 13.926315 22.226848 1.648672 0.000122 -0.000078 -0.000131 df H 16.688749 20.332004 2.165293 -0.000028 0.000219 -0.000171 df H 15.981969 22.895861 4.263202 0.000003 -0.000070 0.000185 df H 16.156718 19.340173 24.198772 -0.000515 0.000364 -0.000067 df H 13.746125 17.959589 22.258285 -0.000133 0.000592 0.000341 df H 12.890256 19.929862 24.880461 0.000339 -0.000257 -0.000212 df H 10.963403 27.939526 21.121725 0.000111 -0.000247 0.000062 df H 8.702249 29.820544 19.429358 -0.000060 0.000444 -0.000220 df H 11.130600 31.341148 21.224042 -0.000365 0.000318 -0.000007 df H 22.035776 32.776788 17.776070 -0.000194 -0.000416 -0.000032 df H 24.518073 31.728481 19.834455 -0.000027 -0.000109 0.000210 df H 21.765026 33.259169 21.130050 -0.000264 -0.000372 -0.000061 df H 22.262292 33.125223 5.301188 -0.000120 0.000166 -0.000346 df H 23.593395 29.996099 5.460123 -0.000149 -0.000112 0.000135 df H 25.072854 32.568078 7.105077 0.000168 0.000161 0.000104 df H 9.588470 29.173480 6.364406 -0.000064 -0.000134 -0.000054 df H 11.782410 31.500077 5.191198 0.000407 -0.000031 -0.000095 df H 11.475081 30.965625 8.534386 0.000165 -0.000326 0.000212 df H 24.056525 21.759276 1.528789 0.000123 -0.000236 -0.000143 df H 21.228048 20.124298 2.455814 -0.000183 -0.000233 0.000133 df H 24.085128 19.692791 4.214766 0.000244 -0.000559 -0.000287 df H 30.336096 29.468421 5.893517 0.000226 0.000121 -0.000071 df H 31.995034 30.084160 8.791045 0.000445 -0.000219 -0.000044 df H 28.686665 30.800172 8.548367 -0.000108 0.000103 -0.000088 df H 32.376275 29.410347 18.031941 0.000183 0.000280 -0.000015 df H 32.415409 26.026632 18.292503 -0.000124 -0.000092 0.000027 df H 31.347541 27.917039 20.904614 -0.000386 0.000077 -0.000072 df H 20.633831 20.874870 24.399438 0.000493 0.000264 0.000201 df H 20.503153 23.537525 22.306454 0.000297 -0.000220 -0.000029 df H 22.678430 23.523410 24.910785 -0.000335 -0.000200 0.000069 df H 33.641619 22.153050 19.339592 0.000379 0.000415 -0.000301 df H 33.567635 19.320301 21.191935 0.000363 -0.000478 0.000203 df H 30.825233 21.333016 21.044335 -0.000026 0.000371 0.000076 df H 29.441039 9.308482 17.824404 -0.000097 0.000164 0.000320 df H 27.167958 7.622056 19.690544 -0.000071 0.000764 -0.000210 df H 29.795430 9.181624 21.202275 -0.000184 0.000330 -0.000109 df H 27.642475 6.654608 7.186446 -0.000095 0.000086 0.000342 df H 29.636396 8.731543 5.409079 0.000159 -0.000087 0.000039 df H 26.268903 9.220030 5.447702 0.000083 -0.000149 0.000119 df H 32.546630 21.833766 6.692022 -0.000220 -0.000195 -0.000148 df H 33.539154 18.817702 5.465381 -0.000137 -0.000091 0.000177 df H 33.117106 19.247590 8.808474 -0.000363 0.000079 -0.000324 df H 18.655726 12.849823 1.667908 -0.000385 0.000452 -0.000008 df H 18.985766 16.194891 2.073803 0.000141 -0.000363 -0.000289 df H 17.062492 14.410015 4.221291 0.000222 -0.000092 -0.000063 df H 22.393765 3.956733 5.686459 -0.000115 0.000162 -0.000401 df H 22.024369 2.049436 8.473718 -0.000049 -0.000571 0.000000 df H 24.317580 4.546752 8.422381 0.000393 0.000068 0.000208 df H 20.301783 3.582443 20.735608 -0.000206 0.000017 0.000164 df H 21.373967 1.920196 17.975887 0.000260 0.000228 0.000052 df H 18.349418 3.455367 17.963576 0.000064 -0.000192 0.000028 df H 22.109150 14.878661 22.377739 -0.000379 -0.000094 0.000002 df H 20.687753 13.281528 25.016465 -0.000206 0.000175 -0.000039 df H 19.687238 16.411188 24.179079 -0.000019 -0.000404 -0.000142 df binding energy -20.8256154Ha -566.69407eV -13068.532kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.8994253Ha Electrostatic = -2.1920941Ha Exchange-correlation = 7.3509338Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3909520Ha ===================== Total DFT-D energy = -18979.0080254Ha Total Energy Binding E Time Iter Ef -18979.008025Ha -20.8256154Ha 128.7m 15 Df binding energy extrapolated to T=0K -20.8256154 Ha -566.69407 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 138 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.888753 11.198275 9.360141 2 S 7.638981 11.896965 11.334544 3 Au 8.403263 9.850623 4.647033 4 S 7.054712 10.129594 2.634198 5 Au 9.542932 12.849976 7.021269 6 Au 11.546562 14.097578 8.599095 7 Au 7.242761 13.396221 5.434037 8 Au 7.772883 8.194650 6.976982 9 Au 5.686699 9.318136 8.570951 10 Au 8.450942 5.940519 5.394871 11 Au 12.342816 11.914121 7.045954 12 Au 14.479196 10.741131 8.264789 13 Au 11.645164 14.238880 5.788866 14 Au 14.308682 10.711437 5.455590 15 Au 7.184080 11.086366 7.002274 16 S 4.809649 8.271657 10.540826 17 S 15.401418 9.997080 3.449779 18 Au 12.703278 8.970372 7.027327 19 Au 11.593776 10.330773 9.391219 20 S 12.794070 10.997732 11.410412 21 Au 10.699550 11.508963 4.670550 22 S 11.619486 12.567020 2.679559 23 Au 12.769716 6.602765 8.586726 24 S 11.310389 16.506726 4.952680 25 S 11.104163 15.291261 10.627514 26 Au 10.485925 7.014752 7.000987 27 S 14.011589 6.396011 10.619281 28 Au 12.863852 6.472398 5.774612 29 S 14.993186 5.583300 4.973147 30 S 16.637324 9.963979 9.087641 31 Au 8.385518 5.752137 8.205899 32 S 6.652473 4.247001 9.015417 33 S 7.343604 5.345597 3.353836 34 S 7.328883 14.615189 3.373012 35 Au 9.488798 8.430244 9.360831 36 S 9.436449 7.033290 11.352594 37 Au 10.993245 8.693600 4.645910 38 S 11.444809 7.373974 2.638552 39 Au 7.107765 13.520216 8.239771 40 Au 5.522994 9.322755 5.756330 41 S 3.740080 7.898341 4.916763 42 S 6.696937 15.759989 9.102623 43 Au 5.733435 6.254607 9.798571 44 Au 5.538519 6.626588 4.117412 45 Au 8.896138 15.525281 9.881492 46 Au 9.315731 15.567068 4.156635 47 Au 15.322113 8.196018 9.890326 48 Au 15.206980 7.787605 4.195675 49 Au 11.034159 5.338807 3.762905 50 S 10.571687 3.227152 4.710951 51 Au 11.061029 3.491960 6.994226 52 Au 10.472329 5.237099 10.231759 53 S 11.593098 3.389859 9.280114 54 Au 13.584059 13.244291 3.790671 55 S 15.627816 13.900269 4.783974 56 Au 15.115583 14.163086 7.066185 57 Au 13.847107 12.796771 10.297610 58 S 14.900107 14.681993 9.351447 59 Au 5.455699 11.480364 3.724187 60 S 3.819907 12.902164 4.659991 61 Au 3.771768 12.341055 6.939808 62 Au 5.570730 11.918894 10.197556 63 S 3.415644 11.905346 9.222237 64 Au 10.020000 9.999692 7.013511 65 C 2.950788 8.606595 3.415166 66 C 6.837892 3.593813 3.565001 67 C 3.002494 8.136182 10.249569 68 C 7.199564 3.342012 10.518842 69 C 2.542004 13.401726 9.832975 70 C 2.191574 12.351644 4.017595 71 C 8.028029 11.325064 1.633223 72 C 7.555208 10.380542 12.368489 73 C 5.649178 15.711538 10.611745 74 C 11.891327 16.933372 10.394849 75 C 12.310458 16.805417 3.438260 76 C 6.046866 15.919876 3.526263 77 C 12.146678 11.139078 1.659603 78 C 15.973232 15.612076 4.212899 79 C 16.628429 14.687088 9.969259 80 C 11.504790 11.833240 12.421556 81 C 17.169641 10.894313 10.578780 82 C 15.050595 4.897689 10.390091 83 C 14.769707 4.555903 3.466926 84 C 17.162137 10.466025 3.667932 85 C 9.933293 7.611009 1.618149 86 C 11.881195 2.090341 4.106040 87 C 10.737897 1.878549 9.876095 88 C 10.774983 7.723288 12.407192 89 H 2.566831 7.780635 2.803134 90 H 3.657839 9.214209 2.839757 91 H 2.113879 9.227121 3.757047 92 H 6.417843 3.418716 4.560747 93 H 7.735550 2.979462 3.422692 94 H 6.092518 3.362513 2.794176 95 H 2.593403 7.425459 10.978393 96 H 2.792110 7.796558 9.230724 97 H 2.573130 9.133245 10.408748 98 H 7.652877 2.401394 10.181558 99 H 6.317306 3.121326 11.133259 100 H 7.930440 3.920990 11.095174 101 H 2.468406 13.324877 10.924922 102 H 1.538011 13.399373 9.390671 103 H 3.072651 14.316250 9.552455 104 H 1.980804 11.317406 4.302665 105 H 2.217116 12.445720 2.924960 106 H 1.426078 13.018964 4.433587 107 H 7.369488 11.761941 0.872440 108 H 8.831306 10.759233 1.145824 109 H 8.457294 12.115968 2.255989 110 H 8.549767 10.234379 12.805439 111 H 7.274136 9.503805 11.778577 112 H 6.821229 10.546429 13.166173 113 H 5.801583 14.784960 11.177136 114 H 4.605032 15.780352 10.281573 115 H 5.890060 16.585021 11.231279 116 H 11.660831 17.344729 9.406691 117 H 12.974405 16.789989 10.495942 118 H 11.517556 17.599994 11.181541 119 H 11.780697 17.529113 2.805268 120 H 12.485087 15.873252 2.889372 121 H 13.267983 17.234285 3.759845 122 H 5.074000 15.437941 3.367899 123 H 6.234983 16.669123 2.747064 124 H 6.072352 16.386303 4.516202 125 H 12.730165 11.514513 0.809000 126 H 11.233399 10.649320 1.299561 127 H 12.745301 10.420976 2.230358 128 H 16.053170 15.594017 3.118715 129 H 16.931043 15.919852 4.652021 130 H 15.180329 16.298749 4.523601 131 H 17.132787 15.563285 9.542092 132 H 17.153496 13.772701 9.679976 133 H 16.588404 14.773061 11.062245 134 H 10.918953 11.046506 12.911627 135 H 10.849801 12.455522 11.804067 136 H 12.000908 12.448052 13.182220 137 H 17.802378 11.722889 10.234071 138 H 17.763227 10.223863 11.214289 139 H 16.312011 11.288946 11.136183 140 H 15.579527 4.925836 9.432268 141 H 14.376664 4.033418 10.419787 142 H 15.767063 4.858706 11.219761 143 H 14.627768 3.521467 3.802904 144 H 15.682906 4.620534 2.862361 145 H 13.900905 4.879030 2.882800 146 H 17.222935 11.553932 3.541265 147 H 17.748156 9.957899 2.892155 148 H 17.524818 10.185386 4.661244 149 H 9.872185 6.799834 0.882619 150 H 10.046835 8.569967 1.097409 151 H 9.029082 7.625451 2.233811 152 H 11.850270 2.093813 3.009144 153 H 11.654794 1.084515 4.484098 154 H 12.868309 2.406037 4.456932 155 H 10.743241 1.895747 10.972811 156 H 11.310616 1.016124 9.512429 157 H 9.710094 1.828502 9.505915 158 H 11.699658 7.873449 11.841790 159 H 10.947488 7.028282 13.238143 160 H 10.418038 8.684427 12.795018 ---------------------------------------------------------------------- Energy is -20.825615378 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.459 4.544 Dihedral: 7 39 9 40 -6.610 -5.496 Dihedral: 40 9 31 10 5.977 5.258 Dihedral: 10 31 23 28 -6.488 -5.341 Dihedral: 28 23 12 14 5.767 4.829 Dihedral: 14 12 6 13 -6.427 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 138 -18979.0080254 -0.0000832 0.001474 0.015702 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617040Ha -20.4346300Ha 1.44E-02 128.8m 1 Ef -18978.610386Ha -20.4279759Ha 1.13E-02 128.8m 2 Ef -18978.618039Ha -20.4356286Ha 2.46E-03 128.9m 3 Ef -18978.617352Ha -20.4349416Ha 1.21E-03 128.9m 4 Ef -18978.617241Ha -20.4348310Ha 8.21E-04 129.0m 5 Ef -18978.617203Ha -20.4347929Ha 5.63E-04 129.0m 6 Ef -18978.617198Ha -20.4347881Ha 9.11E-05 129.1m 7 Ef -18978.617219Ha -20.4348092Ha 3.73E-05 129.1m 8 Ef -18978.617223Ha -20.4348131Ha 1.85E-05 129.2m 9 Ef -18978.617225Ha -20.4348145Ha 1.04E-05 129.2m 10 Ef -18978.617226Ha -20.4348157Ha 5.39E-06 129.3m 11 Ef -18978.617227Ha -20.4348166Ha 2.39E-06 129.3m 12 Ef -18978.617227Ha -20.4348171Ha 1.04E-06 129.4m 13 Ef -18978.617227Ha -20.4348173Ha 6.29E-07 129.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16938Ha -4.609eV Energy of Lowest Unoccupied Molecular Orbital: -0.11353Ha -3.089eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.797471 21.157441 17.688609 -0.000276 0.000331 -0.000701 df S 14.431905 22.474676 21.421182 -0.000113 -0.000213 -0.000067 df Au 15.878785 18.616512 8.779258 0.000283 -0.000207 0.000426 df S 13.333179 19.149667 4.975362 -0.000200 -0.000500 0.000217 df Au 18.032605 24.279671 13.268782 0.000054 -0.000190 0.000144 df Au 21.822924 26.639545 16.246435 0.002826 0.005608 0.000087 df Au 13.686765 25.316894 10.269314 -0.004560 0.004383 -0.000275 df Au 14.686560 15.485935 13.183470 0.000638 0.000293 -0.000884 df Au 10.750070 17.611025 16.199965 -0.006419 -0.000012 0.000688 df Au 15.969225 11.227502 10.196914 -0.001928 -0.005662 -0.000365 df Au 23.324837 22.513780 13.312035 0.000131 -0.000130 0.000001 df Au 27.359746 20.299373 15.621454 -0.006155 -0.001842 0.000392 df Au 22.004355 26.905108 10.934112 -0.002828 -0.005615 -0.000930 df Au 27.039982 20.236676 10.309476 0.006097 0.001658 -0.000464 df Au 13.572639 20.951824 13.231984 -0.000428 0.000288 -0.000223 df S 9.085483 15.628451 19.916138 -0.000293 0.000270 -0.000284 df S 29.110570 18.894224 6.521243 0.000136 0.000118 0.000756 df Au 24.006451 16.949815 13.281828 -0.000060 0.000014 0.000060 df Au 21.910171 19.521522 17.746308 0.000247 0.000045 -0.000168 df S 24.173085 20.788011 21.565963 0.000396 -0.000806 0.000378 df Au 20.221000 21.747412 8.826709 0.000339 0.000009 0.000014 df S 21.963883 23.747688 5.065660 0.000471 0.000163 -0.000184 df Au 24.127598 12.481170 16.228453 0.004172 -0.005498 0.000796 df S 21.373343 31.190208 9.354943 -0.000339 0.000016 0.000759 df S 20.987206 28.900331 20.077414 0.000090 0.000123 -0.000325 df Au 19.817909 13.250930 13.228478 0.000235 -0.000605 0.000034 df S 26.478699 12.082248 20.066040 -0.000522 -0.000045 -0.000602 df Au 24.309562 12.232712 10.910499 -0.003445 0.005602 -0.000801 df S 28.328772 10.553278 9.393901 -0.000023 -0.000704 -0.000123 df S 31.436501 18.830139 17.177383 -0.000198 -0.000055 -0.000241 df Au 15.847649 10.871435 15.511379 0.001073 0.006085 0.001039 df S 12.576279 8.026957 17.037535 -0.000026 0.000338 -0.000524 df S 13.877550 10.094933 6.339971 0.000243 -0.000517 0.000234 df S 13.847326 27.622970 6.377204 0.000278 -0.000128 0.000211 df Au 17.933379 15.926170 17.687681 0.000060 -0.000518 0.000621 df S 17.838848 13.290745 21.456252 -0.000084 -0.000136 -0.000201 df Au 20.771391 16.424660 8.776323 -0.000203 0.000139 -0.000166 df S 21.622074 13.934718 4.982851 0.000724 0.000355 0.000021 df Au 13.433812 25.552115 15.572587 0.004574 -0.004092 0.000621 df Au 10.434085 17.616859 10.877959 0.006306 0.000000 -0.000395 df S 7.070764 14.925713 9.287250 0.000027 0.000221 -0.000063 df S 12.656530 29.782999 17.207130 0.000128 0.000154 -0.000377 df Au 10.833334 11.817738 18.515620 0.000130 -0.000252 0.000055 df Au 10.466806 12.518303 7.778835 -0.000103 -0.000008 0.000026 df Au 16.813396 29.343234 18.675120 0.000071 0.000087 -0.000122 df Au 17.602946 29.420275 7.851478 -0.000349 -0.000063 -0.000156 df Au 28.955708 15.485171 18.693236 0.000033 0.000207 0.000224 df Au 28.739357 14.717972 7.925773 0.000060 0.000205 -0.000094 df Au 20.850328 10.089800 7.109746 0.000147 -0.000404 0.000123 df S 19.978723 6.097272 8.901238 -0.000134 0.000142 -0.000143 df Au 20.902954 6.597171 13.216972 0.000132 0.000121 -0.000206 df Au 19.793121 9.895949 19.337257 -0.000370 -0.000072 0.000049 df S 21.904685 6.402610 17.537294 0.000109 0.000028 -0.000216 df Au 25.675001 25.021936 7.167573 -0.000533 0.000102 -0.000396 df S 29.533888 26.269497 9.041110 0.000202 0.000258 -0.000219 df Au 28.566191 26.765790 13.353253 -0.000049 -0.000129 -0.000216 df Au 26.163344 24.182149 19.462374 0.000475 0.001075 -0.000035 df S 28.157041 27.744254 17.673471 -0.000030 -0.000320 0.001154 df Au 10.314005 21.698249 7.040782 -0.000204 0.000260 -0.000529 df S 7.217873 24.380587 8.808976 -0.000428 -0.000246 -0.000428 df Au 7.125079 23.319804 13.116174 0.000013 -0.000111 -0.000079 df Au 10.526137 22.515722 19.267568 0.000136 -0.000203 0.000321 df S 6.451423 22.501467 17.427708 -0.000403 0.000111 -0.000031 df Au 18.933295 18.893702 13.252683 -0.000057 -0.000034 0.000094 df C 5.580838 16.262796 6.448585 -0.000229 0.000013 -0.000191 df C 12.922540 6.785470 6.738713 0.000012 0.001010 -0.000039 df C 5.672286 15.374798 19.364299 0.000956 -0.000121 0.000187 df C 13.607200 6.320065 19.884146 -0.000047 -0.000003 0.000161 df C 4.809045 25.332621 18.579428 0.000115 -0.000368 -0.000117 df C 4.143409 23.335729 7.596236 0.000554 0.000231 0.000281 df C 15.172936 21.411827 3.086511 0.000358 0.000832 -0.000241 df C 14.275626 19.607743 23.369597 0.000081 -0.000430 0.000361 df C 10.677000 29.687450 20.061895 0.000141 0.000004 0.000338 df C 22.473033 32.002432 19.641271 -0.000385 -0.000537 -0.000072 df C 23.263671 31.754701 6.489562 -0.000086 0.000132 -0.000306 df C 11.424219 30.084987 6.664566 0.000832 -0.000612 -0.000013 df C 22.955338 21.043126 3.139645 -0.000484 0.001004 0.000801 df C 30.177747 29.505260 7.963984 -0.000073 -0.000802 0.000274 df C 31.424430 27.748476 18.836018 -0.000724 0.000041 -0.000411 df C 21.734277 22.370597 23.471620 -0.000667 0.000610 0.000385 df C 32.443558 20.588870 19.998739 0.000061 -0.000082 -0.000004 df C 28.441547 9.249949 19.632773 0.000146 -0.000342 -0.000217 df C 27.908112 8.615571 6.545383 0.000161 0.000156 0.000324 df C 32.435781 19.780195 6.933662 -0.000937 -0.000385 -0.000182 df C 18.762487 14.379573 3.057516 -0.000651 -0.000197 -0.000286 df C 22.457791 3.951361 7.761481 -0.000573 0.000349 0.000262 df C 20.282942 3.547516 18.662340 0.000337 -0.000080 0.000031 df C 20.368682 14.595714 23.443199 0.000382 0.000223 0.000375 df H 4.861800 14.702592 5.286434 -0.000346 -0.000045 -0.000104 df H 6.916253 17.416914 5.366191 0.000027 -0.000246 0.000111 df H 3.994439 17.430820 7.092247 0.000097 -0.000063 0.000405 df H 12.128941 6.453725 8.620565 0.000075 0.000151 -0.000020 df H 14.618268 5.622404 6.470598 0.000114 0.000065 -0.000136 df H 11.513297 6.351558 5.281144 -0.000182 0.000182 -0.000047 df H 4.894061 14.033285 20.741103 -0.000127 -0.000109 -0.000014 df H 5.275533 14.731893 17.439038 0.000406 0.000005 0.000155 df H 4.860050 17.259512 19.662454 -0.000040 -0.000004 0.000365 df H 14.458102 4.538142 19.251954 0.000031 -0.000194 -0.000214 df H 11.940353 5.913574 21.049203 -0.000063 -0.000200 0.000120 df H 14.992110 7.416152 20.966328 0.000026 -0.000067 0.000021 df H 4.671743 25.192948 20.643449 -0.000187 -0.000131 -0.000016 df H 2.910295 25.328934 17.746951 -0.000101 -0.000343 0.000113 df H 5.812548 27.058327 18.042557 -0.000151 0.000207 0.000038 df H 3.746154 21.382380 8.141266 -0.000032 -0.000018 0.000069 df H 4.187972 23.509665 5.530564 0.000108 0.000253 -0.000009 df H 2.696782 24.598521 8.380053 -0.000185 0.000138 -0.000089 df H 13.928596 22.242550 1.652533 0.000208 -0.000128 -0.000000 df H 16.687853 20.340925 2.163615 -0.000193 0.000211 -0.000019 df H 15.986480 22.900395 4.267912 -0.000149 -0.000293 0.000108 df H 16.155733 19.329239 24.194002 -0.000394 0.000298 -0.000058 df H 13.744803 17.952071 22.252584 -0.000128 0.000540 0.000305 df H 12.888616 19.917355 24.878079 0.000271 -0.000252 -0.000196 df H 10.964749 27.932067 21.122425 0.000241 -0.000173 -0.000003 df H 8.704628 29.824634 19.437994 0.000027 0.000499 -0.000271 df H 11.137045 31.332495 21.238025 -0.000407 0.000205 -0.000016 df H 22.036832 32.783278 17.775054 -0.000226 -0.000349 -0.000132 df H 24.520648 31.732877 19.831565 0.000156 -0.000096 0.000264 df H 21.768305 33.261977 21.129830 -0.000278 -0.000175 0.000077 df H 22.258168 33.115095 5.289385 -0.000035 0.000158 -0.000321 df H 23.599632 29.990195 5.459706 -0.000173 -0.000156 0.000199 df H 25.068521 32.574429 7.097150 0.000007 0.000186 0.000099 df H 9.585022 29.173327 6.368551 -0.000256 -0.000176 -0.000042 df H 11.776334 31.500445 5.189995 0.000407 0.000134 -0.000205 df H 11.472773 30.969689 8.533951 0.000169 -0.000306 0.000245 df H 24.056187 21.753477 1.531310 0.000254 -0.000056 -0.000046 df H 21.228089 20.114498 2.466003 -0.000354 -0.000368 0.000146 df H 24.090676 19.691519 4.220387 0.000287 -0.000458 -0.000241 df H 30.326892 29.474807 5.895582 0.000301 0.000174 -0.000201 df H 31.988561 30.092480 8.790135 0.000670 -0.000031 -0.000027 df H 28.678298 30.801776 8.553755 -0.000246 0.000353 -0.000019 df H 32.375393 29.406690 18.030189 0.000155 0.000438 -0.000078 df H 32.416797 26.021279 18.284504 0.000053 -0.000285 0.000003 df H 31.353600 27.907281 20.902286 -0.000348 0.000101 0.000037 df H 20.627056 20.885544 24.399946 0.000536 0.000222 0.000174 df H 20.499528 23.544077 22.300189 0.000514 -0.000270 0.000053 df H 22.671956 23.536484 24.904832 -0.000356 -0.000240 -0.000168 df H 33.648508 22.147814 19.347935 0.000496 0.000398 -0.000396 df H 33.554424 19.316972 21.203630 0.000237 -0.000456 0.000170 df H 30.820391 21.339167 21.044710 -0.000115 0.000202 0.000059 df H 29.442829 9.304466 17.823715 -0.000028 0.000225 0.000340 df H 27.168204 7.616422 19.689301 -0.000085 0.000704 -0.000134 df H 29.794961 9.176592 21.201127 -0.000165 0.000324 -0.000119 df H 27.645608 6.658247 7.176063 -0.000081 -0.000008 0.000304 df H 29.631237 8.742825 5.398909 0.000215 -0.000138 -0.000083 df H 26.262598 9.223697 5.445329 0.000028 -0.000135 0.000094 df H 32.552873 21.837034 6.697266 -0.000119 0.000048 -0.000081 df H 33.544615 18.820470 5.467273 0.000024 -0.000235 0.000006 df H 33.121738 19.249221 8.810776 -0.000329 0.000113 -0.000226 df H 18.642119 12.846838 1.668684 -0.000478 0.000631 0.000077 df H 18.977027 16.190823 2.073704 0.000191 -0.000620 -0.000092 df H 17.057596 14.408610 4.225037 0.000498 -0.000117 -0.000177 df H 22.402560 3.957961 5.688734 -0.000114 0.000139 -0.000338 df H 22.031334 2.049677 8.474366 -0.000026 -0.000616 -0.000034 df H 24.321488 4.550111 8.427604 0.000427 0.000070 0.000214 df H 20.288960 3.582514 20.734230 -0.000256 0.000086 -0.000023 df H 21.364103 1.916721 17.976803 0.000258 0.000303 0.000059 df H 18.342063 3.458765 17.959683 0.000211 -0.000067 0.000105 df H 22.114268 14.880113 22.372209 -0.000424 -0.000116 0.000049 df H 20.700792 13.285867 25.015001 -0.000102 0.000278 -0.000033 df H 19.695187 16.412583 24.175435 -0.000005 -0.000442 -0.000168 df binding energy -20.8257284Ha -566.69715eV -13068.603kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.9274476Ha Electrostatic = -2.1644236Ha Exchange-correlation = 7.3511317Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3909111Ha ===================== Total DFT-D energy = -18979.0081385Ha Total Energy Binding E Time Iter Ef -18979.008138Ha -20.8257284Ha 129.6m 15 Df binding energy extrapolated to T=0K -20.8257284 Ha -566.69715 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 139 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.888839 11.196036 9.360409 2 S 7.637035 11.893087 11.335602 3 Au 8.402691 9.851434 4.645783 4 S 7.055614 10.133567 2.632848 5 Au 9.542443 12.848249 7.021537 6 Au 11.548194 14.097040 8.597243 7 Au 7.242724 13.397123 5.434287 8 Au 7.771793 8.194804 6.976392 9 Au 5.688692 9.319353 8.572652 10 Au 8.450550 5.941338 5.395975 11 Au 12.342972 11.913779 7.044426 12 Au 14.478154 10.741965 8.266517 13 Au 11.644203 14.237570 5.786083 14 Au 14.308942 10.708788 5.455540 15 Au 7.182331 11.087228 7.002064 16 S 4.807831 8.270220 10.539166 17 S 15.404650 9.998393 3.450893 18 Au 12.703667 8.969456 7.028441 19 Au 11.594363 10.330345 9.390942 20 S 12.791846 11.000542 11.412216 21 Au 10.700492 11.508235 4.670893 22 S 11.622786 12.566735 2.680632 23 Au 12.767775 6.604751 8.587727 24 S 11.310286 16.505147 4.950423 25 S 11.105951 15.293397 10.624510 26 Au 10.487186 7.012090 7.000209 27 S 14.011924 6.393650 10.618491 28 Au 12.864066 6.473273 5.773588 29 S 14.990941 5.584554 4.971038 30 S 16.635480 9.964481 9.089879 31 Au 8.386215 5.752916 8.208268 32 S 6.655080 4.247683 9.015875 33 S 7.343683 5.342008 3.354968 34 S 7.327689 14.617446 3.374671 35 Au 9.489936 8.427766 9.359918 36 S 9.439912 7.033159 11.354160 37 Au 10.991747 8.691556 4.644230 38 S 11.441909 7.373935 2.636811 39 Au 7.108867 13.521597 8.240658 40 Au 5.521480 9.322440 5.756368 41 S 3.741687 7.898347 4.914601 42 S 6.697547 15.760484 9.105621 43 Au 5.732753 6.253678 9.798044 44 Au 5.538795 6.624400 4.116382 45 Au 8.897266 15.527771 9.882448 46 Au 9.315078 15.568539 4.154823 47 Au 15.322701 8.194400 9.892035 48 Au 15.208213 7.788415 4.194139 49 Au 11.033518 5.339292 3.762316 50 S 10.572285 3.226537 4.710332 51 Au 11.061367 3.491072 6.994120 52 Au 10.474069 5.236711 10.232836 53 S 11.591460 3.388115 9.280336 54 Au 13.586625 13.241038 3.792916 55 S 15.628660 13.901219 4.784350 56 Au 15.116577 14.163846 7.066237 57 Au 13.845046 12.796642 10.299045 58 S 14.900064 14.681627 9.352398 59 Au 5.457936 11.482219 3.725821 60 S 3.819534 12.901651 4.661509 61 Au 3.770430 12.340309 6.940780 62 Au 5.570192 11.914807 10.195958 63 S 3.413946 11.907264 9.222346 64 Au 10.019068 9.998117 7.013018 65 C 2.953252 8.605901 3.412444 66 C 6.838313 3.590716 3.565973 67 C 3.001644 8.135993 10.247146 68 C 7.200620 3.344435 10.522237 69 C 2.544837 13.405446 9.831810 70 C 2.192598 12.348736 4.019755 71 C 8.029172 11.330651 1.633311 72 C 7.554336 10.375971 12.366658 73 C 5.650025 15.709922 10.616298 74 C 11.892217 16.934957 10.393713 75 C 12.310605 16.803864 3.434128 76 C 6.045436 15.920290 3.526736 77 C 12.147442 11.135543 1.661428 78 C 15.969376 15.613511 4.214359 79 C 16.629092 14.683861 9.967592 80 C 11.501284 11.838010 12.420646 81 C 17.168391 10.895161 10.582877 82 C 15.050619 4.894862 10.389216 83 C 14.768337 4.559164 3.463668 84 C 17.164276 10.467229 3.669136 85 C 9.928680 7.609342 1.617968 86 C 11.884151 2.090970 4.107199 87 C 10.733271 1.877265 9.875685 88 C 10.778642 7.723719 12.405607 89 H 2.572754 7.780277 2.797460 90 H 3.659923 9.216634 2.839666 91 H 2.113766 9.223992 3.753055 92 H 6.418359 3.415164 4.561807 93 H 7.735654 2.975248 3.424093 94 H 6.092575 3.361100 2.794661 95 H 2.589826 7.426095 10.975719 96 H 2.791692 7.795782 9.228342 97 H 2.571828 9.133341 10.404923 98 H 7.650898 2.401481 10.187695 99 H 6.318563 3.129329 11.138759 100 H 7.933483 3.924458 11.094903 101 H 2.472180 13.331534 10.924043 102 H 1.540062 13.403494 9.391282 103 H 3.075868 14.318650 9.547710 104 H 1.982379 11.315068 4.308172 105 H 2.216179 12.440779 2.926649 106 H 1.427075 13.016977 4.434533 107 H 7.370695 11.770250 0.874483 108 H 8.830831 10.763954 1.144936 109 H 8.459681 12.118367 2.258482 110 H 8.549246 10.228593 12.802914 111 H 7.273436 9.499827 11.775560 112 H 6.820362 10.539810 13.164912 113 H 5.802295 14.781013 11.177506 114 H 4.606291 15.782517 10.286143 115 H 5.893470 16.580442 11.238679 116 H 11.661389 17.348163 9.406154 117 H 12.975768 16.792315 10.494412 118 H 11.519291 17.601480 11.181425 119 H 11.778515 17.523754 2.799022 120 H 12.488387 15.870128 2.889152 121 H 13.265690 17.237645 3.755650 122 H 5.072175 15.437860 3.370092 123 H 6.231768 16.669317 2.746427 124 H 6.071130 16.388454 4.515972 125 H 12.729986 11.511444 0.810334 126 H 11.233421 10.644134 1.304952 127 H 12.748236 10.420303 2.233332 128 H 16.048300 15.597396 3.119808 129 H 16.927617 15.924255 4.651539 130 H 15.175902 16.299598 4.526452 131 H 17.132320 15.561350 9.541165 132 H 17.154230 13.769868 9.675743 133 H 16.591611 14.767897 11.061013 134 H 10.915368 11.052154 12.911896 135 H 10.847883 12.458989 11.800752 136 H 11.997482 12.454971 13.179070 137 H 17.806024 11.720118 10.238486 138 H 17.756237 10.222101 11.220478 139 H 16.309448 11.292201 11.136381 140 H 15.580474 4.923712 9.431904 141 H 14.376794 4.030437 10.419129 142 H 15.766815 4.856043 11.219153 143 H 14.629426 3.523392 3.797409 144 H 15.680176 4.626504 2.856980 145 H 13.897568 4.880970 2.881544 146 H 17.226238 11.555661 3.544040 147 H 17.751046 9.959364 2.893156 148 H 17.527269 10.186249 4.662462 149 H 9.864984 6.798254 0.883030 150 H 10.042210 8.567815 1.097357 151 H 9.026491 7.624708 2.235793 152 H 11.854924 2.094463 3.010348 153 H 11.658480 1.084642 4.484442 154 H 12.870377 2.407815 4.459696 155 H 10.736455 1.895785 10.972082 156 H 11.305397 1.014285 9.512914 157 H 9.706202 1.830299 9.503855 158 H 11.702366 7.874217 11.838863 159 H 10.954387 7.030578 13.237368 160 H 10.422244 8.685165 12.793089 ---------------------------------------------------------------------- Energy is -20.825728437 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.456 4.544 Dihedral: 7 39 9 40 -6.645 -5.496 Dihedral: 40 9 31 10 6.032 5.258 Dihedral: 10 31 23 28 -6.519 -5.341 Dihedral: 28 23 12 14 5.760 4.829 Dihedral: 14 12 6 13 -6.401 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 139 -18979.0081385 -0.0001131 0.001154 0.017117 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617113Ha -20.4347033Ha 1.44E-02 129.7m 1 Ef -18978.610488Ha -20.4280782Ha 1.13E-02 129.8m 2 Ef -18978.618134Ha -20.4357241Ha 2.46E-03 129.8m 3 Ef -18978.617453Ha -20.4350431Ha 1.21E-03 129.9m 4 Ef -18978.617342Ha -20.4349320Ha 8.21E-04 129.9m 5 Ef -18978.617304Ha -20.4348944Ha 5.62E-04 130.0m 6 Ef -18978.617300Ha -20.4348900Ha 9.12E-05 130.0m 7 Ef -18978.617321Ha -20.4349110Ha 3.74E-05 130.1m 8 Ef -18978.617325Ha -20.4349150Ha 1.85E-05 130.1m 9 Ef -18978.617326Ha -20.4349164Ha 1.04E-05 130.2m 10 Ef -18978.617328Ha -20.4349175Ha 5.70E-06 130.2m 11 Ef -18978.617328Ha -20.4349184Ha 2.44E-06 130.3m 12 Ef -18978.617329Ha -20.4349190Ha 1.07E-06 130.3m 13 Ef -18978.617329Ha -20.4349192Ha 6.42E-07 130.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16937Ha -4.609eV Energy of Lowest Unoccupied Molecular Orbital: -0.11351Ha -3.089eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.798621 21.152683 17.689975 -0.000176 0.000212 -0.000681 df S 14.428748 22.467632 21.422999 -0.000191 -0.000358 0.000288 df Au 15.876854 18.616977 8.776843 0.000171 -0.000184 0.000276 df S 13.335357 19.157724 4.972657 -0.000133 -0.000277 0.000207 df Au 18.031556 24.277943 13.268932 -0.000028 -0.000193 0.000098 df Au 21.826084 26.638239 16.243479 0.002888 0.005508 0.000100 df Au 13.687028 25.318449 10.270139 -0.004534 0.004393 -0.000377 df Au 14.683939 15.485383 13.183279 0.000543 0.000286 -0.000830 df Au 10.754415 17.613035 16.202156 -0.006266 0.000042 0.000748 df Au 15.969567 11.228966 10.198660 -0.001835 -0.005530 -0.000232 df Au 23.324785 22.513432 13.309528 0.000093 0.000022 -0.000062 df Au 27.357689 20.301038 15.624720 -0.006116 -0.001792 0.000485 df Au 22.002942 26.902463 10.929939 -0.002787 -0.005629 -0.000968 df Au 27.040347 20.231539 10.309813 0.006073 0.001577 -0.000655 df Au 13.570958 20.952586 13.232190 -0.000489 0.000239 -0.000199 df S 9.082761 15.626067 19.912754 -0.000233 0.000160 -0.000462 df S 29.116272 18.896843 6.522949 0.000207 0.000109 0.000873 df Au 24.007118 16.948141 13.283821 -0.000006 -0.000202 0.000178 df Au 21.911738 19.520249 17.745634 0.000262 -0.000002 -0.000206 df S 24.168185 20.794089 21.569019 0.000530 -0.000293 0.000313 df Au 20.221238 21.745054 8.828004 0.000343 0.000023 0.000096 df S 21.968614 23.746414 5.068138 0.000475 0.000689 0.000059 df Au 24.122988 12.485282 16.229215 0.003916 -0.005243 0.000554 df S 21.373795 31.186612 9.349430 -0.000604 -0.000189 0.000890 df S 20.990650 28.903711 20.072064 0.000070 0.000229 -0.000421 df Au 19.819780 13.247519 13.226937 0.000477 -0.000742 0.000004 df S 26.479294 12.078057 20.064896 -0.000434 -0.000012 -0.000549 df Au 24.309181 12.234315 10.908807 -0.003430 0.005657 -0.000733 df S 28.324427 10.556606 9.389578 -0.000247 -0.000409 0.000016 df S 31.432758 18.831167 17.182667 -0.000373 -0.000203 -0.000507 df Au 15.849487 10.873023 15.514880 0.000943 0.005997 0.001113 df S 12.581657 8.028198 17.039523 0.000117 0.000617 -0.000652 df S 13.877627 10.088781 6.341962 0.000037 -0.000450 0.000137 df S 13.844695 27.626715 6.380492 0.000239 0.000078 0.000409 df Au 17.935081 15.922708 17.684724 0.000050 -0.000470 0.000500 df S 17.845339 13.291263 21.458953 0.000220 0.000040 0.000098 df Au 20.769817 16.420167 8.774005 -0.000102 -0.000094 -0.000370 df S 21.615749 13.934212 4.979610 0.000542 0.000409 0.000132 df Au 13.435740 25.554114 15.573871 0.004588 -0.004016 0.000584 df Au 10.431929 17.616579 10.877806 0.006141 -0.000104 -0.000465 df S 7.074321 14.925580 9.282865 0.000226 0.000315 -0.000036 df S 12.657608 29.782937 17.213483 0.000306 0.000091 -0.000462 df Au 10.832495 11.817045 18.514247 0.000112 -0.000222 0.000099 df Au 10.467968 12.514186 7.777053 -0.000110 -0.000015 -0.000011 df Au 16.815599 29.347080 18.677170 0.000102 0.000164 -0.000091 df Au 17.602191 29.422433 7.848591 -0.000246 -0.000018 -0.000174 df Au 28.955801 15.482398 18.696652 0.000039 0.000127 0.000268 df Au 28.741287 14.719654 7.923544 0.000046 0.000054 -0.000099 df Au 20.848759 10.091289 7.108137 0.000178 -0.000102 -0.000013 df S 19.980442 6.096417 8.900685 -0.000301 0.000134 -0.000109 df Au 20.903015 6.596275 13.217397 0.000199 0.000108 -0.000138 df Au 19.796675 9.895620 19.339575 -0.000260 -0.000066 0.000057 df S 21.900921 6.399744 17.538149 0.000002 0.000261 -0.000235 df Au 25.679879 25.015961 7.172063 -0.000300 0.000032 -0.000200 df S 29.534409 26.271246 9.041907 -0.000133 0.000134 -0.000346 df Au 28.567307 26.766662 13.353436 0.000019 -0.000082 -0.000271 df Au 26.158488 24.180564 19.465512 0.000086 0.000430 0.000343 df S 28.156809 27.743475 17.673532 -0.000085 0.000008 0.000895 df Au 10.318557 21.701375 7.044060 0.000006 0.000150 -0.000539 df S 7.217927 24.379436 8.812615 -0.000473 -0.000230 -0.000227 df Au 7.123347 23.318027 13.118393 -0.000039 -0.000177 0.000018 df Au 10.525212 22.508600 19.264654 0.000075 -0.000435 0.000212 df S 6.449372 22.505241 17.428333 -0.000373 0.000464 -0.000144 df Au 18.931736 18.891111 13.251681 -0.000146 -0.000005 0.000171 df C 5.586233 16.261376 6.443060 -0.000075 -0.000191 0.000080 df C 12.923386 6.778556 6.741171 0.000074 0.000822 -0.000067 df C 5.669929 15.374604 19.358706 0.001078 -0.000045 0.000240 df C 13.609430 6.325257 19.891022 0.000031 -0.000236 0.000183 df C 4.814409 25.340370 18.577220 0.000192 -0.000456 -0.000099 df C 4.144710 23.329747 7.600230 0.000580 0.000191 0.000192 df C 15.174780 21.422387 3.088035 0.000338 0.000743 -0.000348 df C 14.273406 19.598920 23.364789 0.000016 0.000177 0.000016 df C 10.678967 29.683972 20.070495 -0.000195 0.000041 0.000477 df C 22.475141 32.005687 19.638622 -0.000489 -0.000808 -0.000027 df C 23.263654 31.751113 6.481652 0.000143 0.000230 -0.000538 df C 11.420709 30.086022 6.665952 0.000896 -0.000791 -0.000062 df C 22.957820 21.035315 3.142774 -0.000339 0.000157 0.000231 df C 30.170517 29.509207 7.966640 -0.000113 -0.000941 0.000312 df C 31.426350 27.742080 18.833218 -0.000589 -0.000019 -0.000320 df C 21.728071 22.379881 23.468639 -0.000539 0.000398 0.000383 df C 32.440671 20.590298 20.007015 0.000394 0.000347 0.000420 df C 28.441173 9.245330 19.630699 0.000042 -0.000150 -0.000152 df C 27.905195 8.621800 6.538109 0.000207 0.000222 0.000389 df C 32.440721 19.783020 6.936885 -0.001129 -0.000374 -0.000250 df C 18.753813 14.376067 3.058455 -0.000498 -0.000159 -0.000331 df C 22.464269 3.952628 7.763556 -0.000306 0.000106 0.000139 df C 20.273369 3.545470 18.661222 0.000176 -0.000435 0.000189 df C 20.375913 14.596211 23.438897 -0.000191 -0.000210 -0.000027 df H 4.874077 14.701833 5.275070 -0.000429 -0.000092 -0.000267 df H 6.920093 17.422282 5.365284 0.000050 -0.000131 0.000041 df H 3.994239 17.424324 7.083660 -0.000028 0.000012 0.000365 df H 12.129911 6.446354 8.623097 0.000134 0.000106 0.000028 df H 14.618442 5.614279 6.473726 0.000120 -0.000009 -0.000032 df H 11.513819 6.349311 5.282427 -0.000218 0.000373 -0.000136 df H 4.888652 14.034427 20.735530 -0.000225 -0.000161 0.000035 df H 5.274315 14.730565 17.433570 0.000398 0.000018 0.000167 df H 4.857373 17.259630 19.654194 -0.000114 -0.000027 0.000332 df H 14.453784 4.538409 19.264709 0.000008 -0.000182 -0.000170 df H 11.942654 5.930421 21.059931 -0.000063 -0.000162 0.000143 df H 14.998463 7.422856 20.966365 -0.000028 0.000022 -0.000015 df H 4.679718 25.206461 20.641820 -0.000237 -0.000133 0.000004 df H 2.914318 25.337275 17.747851 -0.000071 -0.000353 0.000120 df H 5.819334 27.062618 18.032641 -0.000166 0.000113 -0.000054 df H 3.749370 21.377807 8.152531 0.000014 -0.000093 0.000203 df H 4.186481 23.499085 5.533826 0.000001 0.000331 -0.000123 df H 2.698628 24.594563 8.381819 -0.000127 0.000192 -0.000091 df H 13.929982 22.259666 1.658308 0.000169 -0.000069 0.000054 df H 16.687413 20.351220 2.162099 -0.000242 0.000167 0.000079 df H 15.991126 22.906050 4.273585 -0.000205 -0.000306 0.000134 df H 16.154505 19.316937 24.188359 -0.000080 0.000183 0.000029 df H 13.742862 17.943508 22.245477 -0.000164 0.000255 0.000171 df H 12.886160 19.904308 24.874952 0.000079 -0.000228 -0.000037 df H 10.965606 27.924260 21.123482 0.000343 -0.000094 -0.000056 df H 8.706999 29.828692 19.448090 0.000117 0.000505 -0.000285 df H 11.145707 31.322911 21.252361 -0.000382 0.000140 0.000022 df H 22.038052 32.789863 17.773679 -0.000222 -0.000281 -0.000196 df H 24.523249 31.737512 19.827555 0.000204 -0.000058 0.000278 df H 21.771588 33.264138 21.129198 -0.000283 -0.000067 0.000147 df H 22.252738 33.103672 5.277492 0.000005 0.000170 -0.000294 df H 23.606310 29.983982 5.458753 -0.000195 -0.000212 0.000256 df H 25.063754 32.581135 7.088129 -0.000148 0.000212 0.000079 df H 9.581589 29.173482 6.373058 -0.000232 -0.000126 -0.000005 df H 11.770660 31.499712 5.189221 0.000409 0.000119 -0.000174 df H 11.470203 30.973907 8.533582 0.000175 -0.000341 0.000158 df H 24.055732 21.746353 1.533396 0.000239 0.000038 0.000140 df H 21.229203 20.104602 2.476861 -0.000346 -0.000301 0.000244 df H 24.096556 19.691518 4.228023 0.000205 -0.000167 -0.000213 df H 30.316658 29.481432 5.897980 0.000348 0.000182 -0.000195 df H 31.981554 30.101254 8.789344 0.000704 0.000115 -0.000061 df H 28.670107 30.803036 8.560230 -0.000225 0.000421 0.000032 df H 32.374374 29.402430 18.028694 0.000016 0.000453 -0.000102 df H 32.417600 26.015855 18.275760 0.000123 -0.000345 -0.000011 df H 31.359974 27.896518 20.899982 -0.000280 0.000115 0.000055 df H 20.618882 20.897456 24.400000 0.000413 0.000062 0.000228 df H 20.495330 23.551886 22.292938 0.000515 -0.000137 -0.000015 df H 22.666246 23.551051 24.897521 -0.000241 -0.000097 -0.000258 df H 33.655591 22.141234 19.356990 0.000515 0.000265 -0.000446 df H 33.539750 19.313257 21.215934 0.000063 -0.000376 0.000077 df H 30.815726 21.346141 21.045612 -0.000142 0.000018 0.000033 df H 29.444790 9.299839 17.822199 0.000146 0.000224 0.000184 df H 27.168251 7.610540 19.687483 -0.000187 0.000458 -0.000066 df H 29.794159 9.171354 21.199827 -0.000101 0.000297 -0.000056 df H 27.649352 6.661963 7.164525 -0.000044 -0.000084 0.000230 df H 29.625581 8.754733 5.387811 0.000222 -0.000204 -0.000167 df H 26.255767 9.227270 5.442233 -0.000007 -0.000126 0.000072 df H 32.559216 21.840444 6.703130 -0.000052 0.000170 -0.000009 df H 33.548896 18.823301 5.469403 0.000046 -0.000357 -0.000115 df H 33.127197 19.251032 8.813904 -0.000277 0.000157 -0.000125 df H 18.628995 12.841899 1.671139 -0.000544 0.000542 0.000012 df H 18.966872 16.186781 2.073932 0.000229 -0.000681 0.000025 df H 17.051575 14.406728 4.229962 0.000509 -0.000124 -0.000130 df H 22.411756 3.959649 5.691466 -0.000120 0.000116 -0.000096 df H 22.038883 2.050848 8.475080 0.000017 -0.000454 -0.000129 df H 24.325119 4.554223 8.432990 0.000221 0.000031 0.000160 df H 20.275778 3.582919 20.732662 -0.000259 0.000173 -0.000153 df H 21.353198 1.913068 17.977334 0.000292 0.000267 0.000036 df H 18.334025 3.462585 17.954819 0.000338 0.000045 0.000135 df H 22.120682 14.881094 22.365748 -0.000275 -0.000116 0.000031 df H 20.714641 13.289581 25.012445 0.000050 0.000288 0.000078 df H 19.704289 16.414346 24.171306 -0.000054 -0.000299 -0.000128 df binding energy -20.8258474Ha -566.70038eV -13068.678kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.9610357Ha Electrostatic = -2.1313815Ha Exchange-correlation = 7.3515757Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3909283Ha ===================== Total DFT-D energy = -18979.0082575Ha Total Energy Binding E Time Iter Ef -18979.008257Ha -20.8258474Ha 130.6m 15 Df binding energy extrapolated to T=0K -20.8258474 Ha -566.70038 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 140 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.889448 11.193518 9.361131 2 S 7.635365 11.889359 11.336563 3 Au 8.401669 9.851680 4.644505 4 S 7.056767 10.137831 2.631417 5 Au 9.541889 12.847334 7.021616 6 Au 11.549866 14.096349 8.595679 7 Au 7.242864 13.397946 5.434724 8 Au 7.770406 8.194512 6.976291 9 Au 5.690991 9.320417 8.573812 10 Au 8.450731 5.942113 5.396899 11 Au 12.342945 11.913595 7.043099 12 Au 14.477066 10.742847 8.268246 13 Au 11.643456 14.236170 5.783875 14 Au 14.309135 10.706069 5.455718 15 Au 7.181442 11.087631 7.002174 16 S 4.806390 8.268958 10.537375 17 S 15.407668 9.999779 3.451796 18 Au 12.704020 8.968570 7.029495 19 Au 11.595193 10.329671 9.390585 20 S 12.789253 11.003758 11.413834 21 Au 10.700618 11.506987 4.671579 22 S 11.625290 12.566061 2.681943 23 Au 12.765335 6.606927 8.588131 24 S 11.310525 16.503244 4.947505 25 S 11.107774 15.295185 10.621679 26 Au 10.488176 7.010285 6.999394 27 S 14.012239 6.391433 10.617886 28 Au 12.863865 6.474120 5.772692 29 S 14.988641 5.586315 4.968751 30 S 16.633499 9.965025 9.092676 31 Au 8.387187 5.753756 8.210121 32 S 6.657926 4.248339 9.016927 33 S 7.343724 5.338753 3.356022 34 S 7.326297 14.619428 3.376411 35 Au 9.490836 8.425934 9.358353 36 S 9.443347 7.033433 11.355589 37 Au 10.990914 8.689178 4.643003 38 S 11.438562 7.373668 2.635096 39 Au 7.109887 13.522655 8.241337 40 Au 5.520339 9.322292 5.756287 41 S 3.743569 7.898277 4.912280 42 S 6.698118 15.760452 9.108983 43 Au 5.732310 6.253311 9.797318 44 Au 5.539410 6.622222 4.115439 45 Au 8.898432 15.529806 9.883533 46 Au 9.314679 15.569681 4.153296 47 Au 15.322750 8.192932 9.893842 48 Au 15.209234 7.789306 4.192959 49 Au 11.032688 5.340080 3.761464 50 S 10.573195 3.226085 4.710039 51 Au 11.061399 3.490598 6.994345 52 Au 10.475949 5.236536 10.234062 53 S 11.589468 3.386599 9.280789 54 Au 13.589207 13.237877 3.795292 55 S 15.628936 13.902145 4.784771 56 Au 15.117168 14.164308 7.066334 57 Au 13.842476 12.795803 10.300706 58 S 14.899942 14.681215 9.352430 59 Au 5.460345 11.483873 3.727556 60 S 3.819562 12.901042 4.663435 61 Au 3.769513 12.339369 6.941955 62 Au 5.569702 11.911038 10.194416 63 S 3.412861 11.909261 9.222677 64 Au 10.018243 9.996746 7.012488 65 C 2.956107 8.605150 3.409521 66 C 6.838761 3.587057 3.567274 67 C 3.000397 8.135890 10.244186 68 C 7.201800 3.347182 10.525876 69 C 2.547675 13.409546 9.830641 70 C 2.193286 12.345571 4.021868 71 C 8.030148 11.336239 1.634118 72 C 7.553161 10.371302 12.364114 73 C 5.651066 15.708082 10.620849 74 C 11.893333 16.936680 10.392311 75 C 12.310595 16.801966 3.429943 76 C 6.043579 15.920837 3.527470 77 C 12.148755 11.131410 1.663084 78 C 15.965550 15.615600 4.215764 79 C 16.630108 14.680477 9.966110 80 C 11.498000 11.842923 12.419069 81 C 17.166864 10.895917 10.587256 82 C 15.050421 4.892418 10.388119 83 C 14.766793 4.562460 3.459818 84 C 17.166891 10.468723 3.670842 85 C 9.924090 7.607487 1.618465 86 C 11.887579 2.091641 4.108297 87 C 10.728205 1.876182 9.875094 88 C 10.782469 7.723982 12.403330 89 H 2.579251 7.779875 2.791447 90 H 3.661956 9.219475 2.839186 91 H 2.113660 9.220555 3.748512 92 H 6.418873 3.411264 4.563147 93 H 7.735746 2.970949 3.425748 94 H 6.092851 3.359911 2.795340 95 H 2.586963 7.426699 10.972770 96 H 2.791047 7.795079 9.225448 97 H 2.570411 9.133403 10.400552 98 H 7.648613 2.401623 10.194445 99 H 6.319780 3.138243 11.144436 100 H 7.936845 3.928006 11.094923 101 H 2.476400 13.338685 10.923181 102 H 1.542191 13.407908 9.391758 103 H 3.079459 14.320920 9.542463 104 H 1.984081 11.312648 4.314133 105 H 2.215391 12.435180 2.928375 106 H 1.428052 13.014882 4.435467 107 H 7.371429 11.779308 0.877539 108 H 8.830599 10.769402 1.144134 109 H 8.462140 12.121359 2.261484 110 H 8.548596 10.222083 12.799928 111 H 7.272409 9.495295 11.771800 112 H 6.819062 10.532906 13.163258 113 H 5.802749 14.776882 11.178066 114 H 4.607545 15.784664 10.291486 115 H 5.898054 16.575371 11.246265 116 H 11.662035 17.351648 9.405426 117 H 12.977145 16.794768 10.492290 118 H 11.521028 17.602624 11.181090 119 H 11.775642 17.517709 2.792728 120 H 12.491921 15.866840 2.888648 121 H 13.263168 17.241194 3.750876 122 H 5.070358 15.437942 3.372477 123 H 6.228765 16.668930 2.746017 124 H 6.069770 16.390686 4.515777 125 H 12.729745 11.507674 0.811438 126 H 11.234011 10.638897 1.310699 127 H 12.751348 10.420302 2.237373 128 H 16.042884 15.600902 3.121076 129 H 16.923909 15.928898 4.651120 130 H 15.171567 16.300265 4.529879 131 H 17.131781 15.559096 9.540374 132 H 17.154655 13.766997 9.671115 133 H 16.594984 14.762202 11.059794 134 H 10.911042 11.058458 12.911924 135 H 10.845661 12.463122 11.796915 136 H 11.994461 12.462679 13.175201 137 H 17.809772 11.716636 10.243278 138 H 17.748471 10.220136 11.226989 139 H 16.306980 11.295892 11.136858 140 H 15.581512 4.921263 9.431102 141 H 14.376819 4.027324 10.418167 142 H 15.766390 4.853271 11.218465 143 H 14.631407 3.525359 3.791303 144 H 15.677182 4.632805 2.851107 145 H 13.893953 4.882861 2.879905 146 H 17.229595 11.557465 3.547144 147 H 17.753311 9.960862 2.894283 148 H 17.530158 10.187208 4.664117 149 H 9.858039 6.795640 0.884329 150 H 10.036837 8.565676 1.097478 151 H 9.023305 7.623712 2.238399 152 H 11.859790 2.095356 3.011794 153 H 11.662474 1.085262 4.484819 154 H 12.872298 2.409991 4.462546 155 H 10.729480 1.895999 10.971252 156 H 11.299626 1.012352 9.513196 157 H 9.701948 1.832321 9.501281 158 H 11.705761 7.874736 11.835444 159 H 10.961716 7.032543 13.236016 160 H 10.427061 8.686098 12.790904 ---------------------------------------------------------------------- Energy is -20.825847424 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.449 4.544 Dihedral: 7 39 9 40 -6.686 -5.496 Dihedral: 40 9 31 10 6.086 5.258 Dihedral: 10 31 23 28 -6.553 -5.341 Dihedral: 28 23 12 14 5.757 4.829 Dihedral: 14 12 6 13 -6.380 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 140 -18979.0082575 -0.0001190 0.001129 0.015800 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617198Ha -20.4347883Ha 1.44E-02 130.7m 1 Ef -18978.610542Ha -20.4281316Ha 1.13E-02 130.7m 2 Ef -18978.618178Ha -20.4357677Ha 2.46E-03 130.8m 3 Ef -18978.617502Ha -20.4350920Ha 1.21E-03 130.8m 4 Ef -18978.617392Ha -20.4349817Ha 8.16E-04 130.9m 5 Ef -18978.617356Ha -20.4349456Ha 5.64E-04 130.9m 6 Ef -18978.617352Ha -20.4349420Ha 9.12E-05 131.0m 7 Ef -18978.617373Ha -20.4349629Ha 3.75E-05 131.0m 8 Ef -18978.617377Ha -20.4349669Ha 1.86E-05 131.1m 9 Ef -18978.617378Ha -20.4349683Ha 1.05E-05 131.1m 10 Ef -18978.617379Ha -20.4349694Ha 5.83E-06 131.2m 11 Ef -18978.617380Ha -20.4349703Ha 2.47E-06 131.2m 12 Ef -18978.617381Ha -20.4349709Ha 1.08E-06 131.2m 13 Ef -18978.617381Ha -20.4349711Ha 6.51E-07 131.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16934Ha -4.608eV Energy of Lowest Unoccupied Molecular Orbital: -0.11349Ha -3.088eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.800811 21.148110 17.692301 -0.000080 0.000045 -0.000590 df S 14.426969 22.462704 21.423911 -0.000199 -0.000366 0.000519 df Au 15.874296 18.616164 8.774861 0.000034 -0.000142 0.000133 df S 13.337366 19.164074 4.970249 0.000030 0.000026 0.000102 df Au 18.030497 24.277609 13.268742 -0.000112 -0.000141 0.000024 df Au 21.829031 26.636924 16.241459 0.002949 0.005419 0.000095 df Au 13.687329 25.319766 10.271056 -0.004501 0.004400 -0.000432 df Au 14.680812 15.484252 13.184150 0.000421 0.000259 -0.000696 df Au 10.758105 17.614246 16.203345 -0.006105 0.000077 0.000730 df Au 15.970920 11.229686 10.199578 -0.001726 -0.005446 -0.000116 df Au 23.324469 22.513269 13.307428 0.000054 0.000173 -0.000109 df Au 27.355844 20.302723 15.627337 -0.006117 -0.001729 0.000553 df Au 22.001871 26.900238 10.927490 -0.002768 -0.005696 -0.000936 df Au 27.040537 20.226693 10.310423 0.006019 0.001516 -0.000736 df Au 13.571015 20.952608 13.233018 -0.000530 0.000155 -0.000169 df S 9.080792 15.624430 19.910047 0.000050 0.000046 -0.000502 df S 29.121168 18.899659 6.523392 0.000072 0.000063 0.000797 df Au 24.007612 16.946869 13.285347 0.000013 -0.000395 0.000251 df Au 21.913372 19.518632 17.744758 0.000263 -0.000046 -0.000230 df S 24.163424 20.798892 21.571183 0.000534 0.000257 0.000287 df Au 20.219738 21.742041 8.829350 0.000300 0.000017 0.000190 df S 21.970998 23.744723 5.070859 0.000333 0.001053 0.000249 df Au 24.118159 12.488877 16.229570 0.003636 -0.005014 0.000233 df S 21.374891 31.183438 9.343646 -0.000680 -0.000284 0.000736 df S 20.994075 28.906129 20.068057 0.000006 0.000122 -0.000437 df Au 19.820629 13.246012 13.225626 0.000626 -0.000815 -0.000001 df S 26.479645 12.074250 20.064724 -0.000307 0.000004 -0.000388 df Au 24.308240 12.235602 10.907959 -0.003457 0.005728 -0.000629 df S 28.320944 10.560344 9.385882 -0.000376 -0.000031 0.000210 df S 31.429663 18.832167 17.188077 -0.000403 -0.000218 -0.000573 df Au 15.851605 10.874961 15.516798 0.000936 0.006063 0.001067 df S 12.586241 8.028745 17.041865 0.000230 0.000650 -0.000577 df S 13.877918 10.083648 6.343412 -0.000106 -0.000163 0.000007 df S 13.841748 27.629514 6.383125 0.000231 0.000112 0.000491 df Au 17.936054 15.920718 17.680848 0.000033 -0.000347 0.000288 df S 17.849851 13.292176 21.460449 0.000376 0.000155 0.000354 df Au 20.769419 16.415729 8.773259 0.000027 -0.000313 -0.000462 df S 21.610192 13.933672 4.977103 0.000241 0.000385 0.000131 df Au 13.437598 25.555504 15.574477 0.004623 -0.003987 0.000513 df Au 10.431054 17.616900 10.877655 0.006079 -0.000136 -0.000482 df S 7.077422 14.925072 9.279159 0.000338 0.000319 0.000018 df S 12.658318 29.782562 17.219409 0.000349 0.000061 -0.000382 df Au 10.831947 11.817353 18.512366 0.000054 -0.000109 0.000138 df Au 10.469484 12.510483 7.775669 -0.000077 -0.000044 -0.000054 df Au 16.817647 29.349882 18.679206 0.000119 0.000233 -0.000074 df Au 17.601793 29.423903 7.846547 -0.000082 0.000051 -0.000139 df Au 28.955113 15.479931 18.699540 0.000023 0.000039 0.000300 df Au 28.742784 14.721621 7.922124 0.000032 -0.000149 -0.000045 df Au 20.847270 10.092941 7.106692 0.000200 0.000223 -0.000169 df S 19.982161 6.095912 8.900670 -0.000413 0.000098 -0.000041 df Au 20.902480 6.596267 13.218340 0.000219 0.000113 -0.000073 df Au 19.799824 9.895751 19.341586 -0.000121 -0.000056 0.000069 df S 21.897579 6.397326 17.539436 -0.000137 0.000393 -0.000189 df Au 25.683747 25.010978 7.176572 0.000026 0.000004 0.000020 df S 29.534524 26.272282 9.042936 -0.000486 -0.000121 -0.000395 df Au 28.567429 26.766742 13.353809 0.000039 -0.000033 -0.000215 df Au 26.154031 24.178031 19.467881 -0.000306 -0.000251 0.000728 df S 28.156133 27.742679 17.672277 -0.000200 0.000332 0.000406 df Au 10.322532 21.703247 7.047733 0.000159 0.000049 -0.000509 df S 7.219062 24.378636 8.816456 -0.000314 -0.000157 0.000042 df Au 7.122808 23.316034 13.120630 -0.000071 -0.000227 0.000075 df Au 10.524775 22.503529 19.261781 -0.000051 -0.000619 0.000079 df S 6.448420 22.507852 17.429333 -0.000200 0.000636 -0.000244 df Au 18.930441 18.889253 13.250546 -0.000184 0.000002 0.000222 df C 5.591350 16.260057 6.437970 0.000043 -0.000346 0.000271 df C 12.924273 6.771275 6.743802 0.000088 0.000315 -0.000075 df C 5.666802 15.374689 19.352977 0.000785 0.000032 0.000253 df C 13.611325 6.330610 19.896925 0.000069 -0.000380 0.000073 df C 4.818849 25.347370 18.575337 0.000144 -0.000344 -0.000033 df C 4.145596 23.324551 7.603775 0.000318 0.000087 0.000009 df C 15.175277 21.430758 3.090449 0.000145 0.000343 -0.000265 df C 14.271088 19.591428 23.359660 -0.000061 0.000681 -0.000286 df C 10.681146 29.680808 20.077366 -0.000402 0.000081 0.000376 df C 22.477770 32.009298 19.636013 -0.000388 -0.000740 0.000015 df C 23.263203 31.747518 6.475351 0.000203 0.000251 -0.000477 df C 11.416395 30.087509 6.667679 0.000629 -0.000683 -0.000105 df C 22.960470 21.028833 3.145629 -0.000091 -0.000677 -0.000386 df C 30.164511 29.513355 7.968746 -0.000027 -0.000614 0.000227 df C 31.428142 27.736688 18.831024 -0.000191 -0.000045 -0.000111 df C 21.723753 22.387920 23.464960 -0.000141 -0.000009 0.000219 df C 32.437495 20.590839 20.014062 0.000623 0.000647 0.000616 df C 28.440456 9.241436 19.628694 -0.000092 0.000182 -0.000058 df C 27.902493 8.627459 6.531133 0.000215 0.000146 0.000292 df C 32.446483 19.786220 6.940511 -0.000867 -0.000217 -0.000255 df C 18.747110 14.372513 3.060348 -0.000048 -0.000123 -0.000169 df C 22.469953 3.953981 7.765270 0.000061 -0.000195 -0.000011 df C 20.264810 3.544385 18.659904 0.000044 -0.000535 0.000244 df C 20.382258 14.596398 23.434130 -0.000686 -0.000580 -0.000405 df H 4.886016 14.701036 5.264848 -0.000479 -0.000093 -0.000366 df H 6.923185 17.427542 5.364288 0.000023 -0.000023 -0.000028 df H 3.993971 17.417894 7.075362 -0.000101 0.000050 0.000295 df H 12.130465 6.439199 8.625526 0.000200 0.000062 0.000027 df H 14.618964 5.606936 6.477415 0.000021 0.000012 0.000074 df H 11.515184 6.346823 5.283569 -0.000175 0.000589 -0.000151 df H 4.884746 14.035993 20.730598 -0.000189 -0.000153 0.000024 df H 5.272578 14.729168 17.428212 0.000376 0.000062 0.000217 df H 4.855017 17.260096 19.645391 -0.000101 -0.000147 0.000259 df H 14.449978 4.539332 19.276439 -0.000014 -0.000148 -0.000118 df H 11.944618 5.946221 21.069009 -0.000049 -0.000097 0.000127 df H 15.003940 7.429145 20.966553 -0.000087 0.000074 -0.000054 df H 4.687462 25.218646 20.640462 -0.000256 -0.000153 0.000023 df H 2.917615 25.344590 17.748680 -0.000050 -0.000346 0.000117 df H 5.825656 27.065655 18.023024 -0.000182 -0.000033 -0.000138 df H 3.752652 21.374220 8.163138 0.000090 -0.000078 0.000293 df H 4.185695 23.489059 5.536931 -0.000087 0.000377 -0.000158 df H 2.700582 24.591458 8.383273 -0.000017 0.000195 -0.000109 df H 13.929646 22.274188 1.664441 0.000044 0.000076 0.000035 df H 16.687225 20.360998 2.161188 -0.000166 0.000092 0.000102 df H 15.993762 22.911641 4.278872 -0.000182 -0.000171 0.000212 df H 16.152962 19.305709 24.182890 0.000244 0.000059 0.000118 df H 13.740919 17.936087 22.238037 -0.000193 -0.000090 0.000020 df H 12.883306 19.893714 24.871137 -0.000135 -0.000180 0.000159 df H 10.966014 27.917656 21.124486 0.000379 0.000000 -0.000099 df H 8.709031 29.831372 19.457596 0.000178 0.000444 -0.000269 df H 11.154580 31.314095 21.264584 -0.000299 0.000107 0.000095 df H 22.039289 32.796225 17.772590 -0.000169 -0.000238 -0.000166 df H 24.525774 31.741724 19.822669 0.000080 -0.000017 0.000246 df H 21.775136 33.265645 21.128617 -0.000272 -0.000080 0.000107 df H 22.247490 33.093200 5.267773 0.000025 0.000172 -0.000256 df H 23.612288 29.978846 5.457461 -0.000199 -0.000230 0.000297 df H 25.059426 32.586618 7.079849 -0.000284 0.000224 0.000038 df H 9.578272 29.173647 6.378022 -0.000012 -0.000024 0.000048 df H 11.765061 31.498211 5.188695 0.000412 -0.000054 -0.000012 df H 11.467871 30.978252 8.533267 0.000189 -0.000419 -0.000037 df H 24.055894 21.740115 1.535661 0.000130 0.000055 0.000338 df H 21.231070 20.097018 2.485777 -0.000231 -0.000126 0.000373 df H 24.100799 19.692667 4.236473 0.000046 0.000192 -0.000183 df H 30.306837 29.486661 5.900332 0.000360 0.000145 -0.000039 df H 31.975189 30.108912 8.788404 0.000527 0.000183 -0.000149 df H 28.663421 30.803271 8.566737 -0.000036 0.000291 0.000048 df H 32.372930 29.398703 18.027816 -0.000193 0.000325 -0.000072 df H 32.417564 26.011758 18.267262 0.000082 -0.000266 -0.000012 df H 31.365659 27.886608 20.897953 -0.000186 0.000124 -0.000014 df H 20.610672 20.908839 24.399103 0.000177 -0.000164 0.000321 df H 20.492457 23.559925 22.286007 0.000366 0.000082 -0.000168 df H 22.663014 23.563791 24.890384 -0.000039 0.000159 -0.000222 df H 33.661235 22.134471 19.365484 0.000450 0.000057 -0.000427 df H 33.526401 19.309976 21.226739 -0.000109 -0.000239 -0.000040 df H 30.812072 21.352220 21.046970 -0.000072 -0.000146 0.000001 df H 29.445846 9.294743 17.820164 0.000349 0.000168 -0.000034 df H 27.168312 7.604873 19.686167 -0.000293 0.000151 -0.000011 df H 29.793550 9.166394 21.198197 -0.000037 0.000252 0.000026 df H 27.653312 6.665560 7.153800 0.000016 -0.000096 0.000131 df H 29.620184 8.765892 5.377588 0.000159 -0.000273 -0.000192 df H 26.249556 9.230666 5.439440 0.000011 -0.000125 0.000073 df H 32.565035 21.843742 6.709354 -0.000047 0.000123 0.000058 df H 33.552105 18.826678 5.471179 -0.000086 -0.000419 -0.000144 df H 33.133001 19.252373 8.817096 -0.000236 0.000214 -0.000082 df H 18.619719 12.836056 1.674319 -0.000573 0.000242 -0.000161 df H 18.956945 16.183610 2.074969 0.000249 -0.000532 0.000049 df H 17.046137 14.403728 4.234979 0.000330 -0.000103 0.000025 df H 22.419173 3.960693 5.694056 -0.000119 0.000081 0.000211 df H 22.045582 2.052814 8.476301 0.000060 -0.000176 -0.000255 df H 24.327758 4.558685 8.437001 -0.000121 -0.000029 0.000067 df H 20.265342 3.582902 20.731214 -0.000218 0.000239 -0.000185 df H 21.342624 1.909740 17.977031 0.000361 0.000122 0.000007 df H 18.326479 3.466854 17.950681 0.000407 0.000124 0.000119 df H 22.126596 14.881364 22.359004 -0.000056 -0.000115 -0.000003 df H 20.726757 13.291551 25.008629 0.000202 0.000232 0.000216 df H 19.712817 16.415772 24.167551 -0.000128 -0.000096 -0.000065 df binding energy -20.8259492Ha -566.70315eV -13068.741kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.9910988Ha Electrostatic = -2.1019901Ha Exchange-correlation = 7.3521955Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3909781Ha ===================== Total DFT-D energy = -18979.0083593Ha Total Energy Binding E Time Iter Ef -18979.008359Ha -20.8259492Ha 131.5m 15 Df binding energy extrapolated to T=0K -20.8259492 Ha -566.70315 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 141 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.890607 11.191098 9.362362 2 S 7.634423 11.886751 11.337045 3 Au 8.400316 9.851250 4.643457 4 S 7.057830 10.141191 2.630143 5 Au 9.541328 12.847157 7.021516 6 Au 11.551426 14.095653 8.594610 7 Au 7.243023 13.398643 5.435209 8 Au 7.768751 8.193913 6.976752 9 Au 5.692944 9.321058 8.574441 10 Au 8.451447 5.942494 5.397384 11 Au 12.342778 11.913509 7.041987 12 Au 14.476089 10.743738 8.269630 13 Au 11.642889 14.234993 5.782579 14 Au 14.309236 10.703505 5.456041 15 Au 7.181472 11.087643 7.002612 16 S 4.805348 8.268092 10.535943 17 S 15.410258 10.001269 3.452030 18 Au 12.704281 8.967897 7.030303 19 Au 11.596057 10.328815 9.390121 20 S 12.786733 11.006300 11.414978 21 Au 10.699825 11.505393 4.672291 22 S 11.626552 12.565166 2.683383 23 Au 12.762780 6.608829 8.588318 24 S 11.311105 16.501565 4.944445 25 S 11.109586 15.296465 10.619559 26 Au 10.488625 7.009487 6.998700 27 S 14.012424 6.389418 10.617795 28 Au 12.863366 6.474802 5.772243 29 S 14.986798 5.588293 4.966795 30 S 16.631861 9.965553 9.095539 31 Au 8.388308 5.754781 8.211136 32 S 6.660352 4.248629 9.018166 33 S 7.343878 5.336037 3.356789 34 S 7.324738 14.620909 3.377804 35 Au 9.491351 8.424881 9.356302 36 S 9.445734 7.033916 11.356381 37 Au 10.990703 8.686830 4.642609 38 S 11.435621 7.373382 2.633770 39 Au 7.110871 13.523390 8.241658 40 Au 5.519876 9.322462 5.756207 41 S 3.745210 7.898008 4.910319 42 S 6.698493 15.760253 9.112119 43 Au 5.732020 6.253474 9.796322 44 Au 5.540212 6.620263 4.114707 45 Au 8.899515 15.531289 9.884610 46 Au 9.314468 15.570459 4.152214 47 Au 15.322386 8.191627 9.895370 48 Au 15.210026 7.790347 4.192208 49 Au 11.031900 5.340954 3.760699 50 S 10.574104 3.225818 4.710032 51 Au 11.061116 3.490594 6.994844 52 Au 10.477616 5.236606 10.235127 53 S 11.587700 3.385319 9.281470 54 Au 13.591254 13.235240 3.797678 55 S 15.628997 13.902693 4.785315 56 Au 15.117232 14.164350 7.066532 57 Au 13.840117 12.794463 10.301959 58 S 14.899584 14.680794 9.351766 59 Au 5.462448 11.484864 3.729499 60 S 3.820163 12.900619 4.665467 61 Au 3.769227 12.338314 6.943139 62 Au 5.569471 11.908355 10.192896 63 S 3.412357 11.910643 9.223206 64 Au 10.017558 9.995762 7.011887 65 C 2.958815 8.604451 3.406827 66 C 6.839230 3.583204 3.568666 67 C 2.998742 8.135935 10.241154 68 C 7.202803 3.350015 10.529000 69 C 2.550025 13.413250 9.829645 70 C 2.193755 12.342821 4.023744 71 C 8.030411 11.340669 1.635395 72 C 7.551935 10.367337 12.361400 73 C 5.652219 15.706407 10.624484 74 C 11.894724 16.938591 10.390931 75 C 12.310357 16.800063 3.426608 76 C 6.041296 15.921624 3.528384 77 C 12.150157 11.127979 1.664595 78 C 15.962372 15.617795 4.216879 79 C 16.631056 14.677623 9.964949 80 C 11.495715 11.847177 12.417122 81 C 17.165183 10.896203 10.590986 82 C 15.050041 4.890357 10.387058 83 C 14.765364 4.565455 3.456127 84 C 17.169939 10.470417 3.672760 85 C 9.920543 7.605606 1.619466 86 C 11.890587 2.092356 4.109204 87 C 10.723676 1.875608 9.874396 88 C 10.785827 7.724081 12.400808 89 H 2.585568 7.779453 2.786038 90 H 3.663592 9.222258 2.838659 91 H 2.113518 9.217153 3.744120 92 H 6.419166 3.407477 4.564432 93 H 7.736023 2.967063 3.427700 94 H 6.093573 3.358594 2.795944 95 H 2.584896 7.427527 10.970160 96 H 2.790128 7.794340 9.222613 97 H 2.569164 9.133649 10.395893 98 H 7.646599 2.402111 10.200652 99 H 6.320820 3.146605 11.149239 100 H 7.939743 3.931334 11.095022 101 H 2.480498 13.345133 10.922462 102 H 1.543935 13.411779 9.392197 103 H 3.082804 14.322528 9.537373 104 H 1.985818 11.310750 4.319746 105 H 2.214975 12.429874 2.930018 106 H 1.429086 13.013239 4.436237 107 H 7.371251 11.786993 0.880784 108 H 8.830499 10.774576 1.143651 109 H 8.463534 12.124318 2.264282 110 H 8.547779 10.216141 12.797034 111 H 7.271381 9.491369 11.767862 112 H 6.817552 10.527300 13.161239 113 H 5.802965 14.773387 11.178597 114 H 4.608621 15.786082 10.296516 115 H 5.902749 16.570706 11.252733 116 H 11.662689 17.355015 9.404850 117 H 12.978481 16.796997 10.489704 118 H 11.522906 17.603421 11.180782 119 H 11.772865 17.512167 2.787585 120 H 12.495085 15.864122 2.887964 121 H 13.260877 17.244096 3.746495 122 H 5.068603 15.438029 3.375104 123 H 6.225802 16.668136 2.745739 124 H 6.068536 16.392985 4.515611 125 H 12.729831 11.504373 0.812637 126 H 11.234998 10.634884 1.315416 127 H 12.753594 10.420911 2.241845 128 H 16.037687 15.603669 3.122321 129 H 16.920541 15.932950 4.650623 130 H 15.168029 16.300389 4.533322 131 H 17.131017 15.557124 9.539910 132 H 17.154636 13.764829 9.666619 133 H 16.597992 14.756957 11.058720 134 H 10.906698 11.064481 12.911449 135 H 10.844141 12.467376 11.793247 136 H 11.992751 12.469421 13.171424 137 H 17.812758 11.713058 10.247773 138 H 17.741407 10.218399 11.232707 139 H 16.305046 11.299108 11.137577 140 H 15.582071 4.918566 9.430025 141 H 14.376852 4.024325 10.417471 142 H 15.766068 4.850647 11.217603 143 H 14.633502 3.527263 3.785628 144 H 15.674327 4.638710 2.845697 145 H 13.890667 4.884658 2.878427 146 H 17.232674 11.559210 3.550437 147 H 17.755009 9.962649 2.895223 148 H 17.533229 10.187917 4.665806 149 H 9.853131 6.792548 0.886011 150 H 10.031583 8.563998 1.098026 151 H 9.020427 7.622125 2.241054 152 H 11.863715 2.095909 3.013165 153 H 11.666019 1.086303 4.485466 154 H 12.873695 2.412352 4.464668 155 H 10.723957 1.895990 10.970486 156 H 11.294030 1.010591 9.513035 157 H 9.697955 1.834580 9.499092 158 H 11.708891 7.874878 11.831875 159 H 10.968128 7.033586 13.233997 160 H 10.431573 8.686853 12.788917 ---------------------------------------------------------------------- Energy is -20.825949207 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.444 4.544 Dihedral: 7 39 9 40 -6.713 -5.496 Dihedral: 40 9 31 10 6.115 5.258 Dihedral: 10 31 23 28 -6.573 -5.341 Dihedral: 28 23 12 14 5.756 4.829 Dihedral: 14 12 6 13 -6.370 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 141 -18979.0083593 -0.0001018 0.001053 0.014583 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617266Ha -20.4348560Ha 1.44E-02 131.6m 1 Ef -18978.610562Ha -20.4281515Ha 1.13E-02 131.7m 2 Ef -18978.618194Ha -20.4357835Ha 2.46E-03 131.7m 3 Ef -18978.617520Ha -20.4351103Ha 1.20E-03 131.8m 4 Ef -18978.617411Ha -20.4350011Ha 8.11E-04 131.8m 5 Ef -18978.617376Ha -20.4349664Ha 5.66E-04 131.9m 6 Ef -18978.617373Ha -20.4349631Ha 9.12E-05 131.9m 7 Ef -18978.617394Ha -20.4349839Ha 3.76E-05 132.0m 8 Ef -18978.617398Ha -20.4349879Ha 1.86E-05 132.0m 9 Ef -18978.617399Ha -20.4349893Ha 1.05E-05 132.0m 10 Ef -18978.617400Ha -20.4349904Ha 5.69E-06 132.1m 11 Ef -18978.617401Ha -20.4349913Ha 2.46E-06 132.1m 12 Ef -18978.617402Ha -20.4349919Ha 1.07E-06 132.2m 13 Ef -18978.617402Ha -20.4349921Ha 6.48E-07 132.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16932Ha -4.607eV Energy of Lowest Unoccupied Molecular Orbital: -0.11349Ha -3.088eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.803891 21.144668 17.695585 -0.000000 -0.000110 -0.000422 df S 14.426534 22.459960 21.424166 -0.000150 -0.000183 0.000556 df Au 15.871569 18.614192 8.772949 -0.000103 -0.000096 0.000005 df S 13.338803 19.168313 4.967877 0.000239 0.000281 -0.000055 df Au 18.029619 24.277931 13.268442 -0.000194 -0.000072 -0.000059 df Au 21.831602 26.635680 16.240565 0.003009 0.005345 0.000077 df Au 13.687389 25.320685 10.271773 -0.004480 0.004392 -0.000439 df Au 14.677416 15.482818 13.185962 0.000277 0.000232 -0.000496 df Au 10.760678 17.614627 16.203850 -0.005964 0.000084 0.000661 df Au 15.972972 11.229187 10.199429 -0.001612 -0.005431 -0.000052 df Au 23.324148 22.513046 13.305807 0.000036 0.000280 -0.000143 df Au 27.354500 20.304266 15.629365 -0.006163 -0.001648 0.000595 df Au 22.001086 26.898791 10.926839 -0.002767 -0.005789 -0.000855 df Au 27.040776 20.222408 10.311371 0.005922 0.001483 -0.000685 df Au 13.572559 20.952111 13.234077 -0.000551 0.000067 -0.000157 df S 9.079120 15.623593 19.908475 0.000429 -0.000023 -0.000406 df S 29.125516 18.902692 6.522395 -0.000185 0.000005 0.000548 df Au 24.007903 16.946316 13.286324 0.000012 -0.000509 0.000266 df Au 21.914888 19.516683 17.744229 0.000261 -0.000084 -0.000224 df S 24.159050 20.801914 21.572894 0.000432 0.000640 0.000301 df Au 20.216841 21.739382 8.830373 0.000232 0.000016 0.000259 df S 21.971491 23.742351 5.073349 0.000145 0.001138 0.000309 df Au 24.113563 12.491379 16.230175 0.003394 -0.004860 -0.000052 df S 21.376569 31.181205 9.337876 -0.000547 -0.000250 0.000360 df S 20.997541 28.907812 20.065877 -0.000053 -0.000146 -0.000368 df Au 19.820345 13.246310 13.224323 0.000637 -0.000833 0.000016 df S 26.479525 12.070571 20.065719 -0.000200 0.000013 -0.000163 df Au 24.307190 12.236677 10.907949 -0.003513 0.005796 -0.000528 df S 28.318556 10.563748 9.382544 -0.000415 0.000292 0.000397 df S 31.427656 18.832936 17.193603 -0.000275 -0.000077 -0.000425 df Au 15.854063 10.876884 15.517013 0.001068 0.006267 0.000916 df S 12.589676 8.028382 17.044435 0.000294 0.000440 -0.000338 df S 13.878576 10.079025 6.344103 -0.000148 0.000199 -0.000123 df S 13.838495 27.631457 6.384618 0.000227 -0.000005 0.000450 df Au 17.936167 15.919910 17.676632 0.000006 -0.000200 0.000033 df S 17.852167 13.293267 21.460895 0.000293 0.000141 0.000461 df Au 20.770029 16.412184 8.773578 0.000156 -0.000476 -0.000441 df S 21.605962 13.933056 4.975069 -0.000055 0.000320 0.000042 df Au 13.439364 25.556297 15.574506 0.004672 -0.004018 0.000425 df Au 10.431545 17.617629 10.877553 0.006142 -0.000079 -0.000445 df S 7.079611 14.924100 9.276020 0.000323 0.000228 0.000092 df S 12.658587 29.782223 17.224795 0.000242 0.000080 -0.000174 df Au 10.831730 11.818364 18.510185 -0.000018 0.000030 0.000164 df Au 10.471125 12.507253 7.774349 -0.000030 -0.000079 -0.000103 df Au 16.819474 29.351573 18.681300 0.000109 0.000287 -0.000066 df Au 17.601562 29.424677 7.845142 0.000100 0.000129 -0.000073 df Au 28.953888 15.477590 18.701930 -0.000002 -0.000044 0.000315 df Au 28.743978 14.723848 7.920993 0.000022 -0.000346 0.000030 df Au 20.846165 10.094305 7.105989 0.000208 0.000476 -0.000283 df S 19.983687 6.095563 8.900952 -0.000435 0.000015 0.000009 df Au 20.901571 6.596641 13.219604 0.000199 0.000129 -0.000027 df Au 19.802169 9.896255 19.343032 0.000005 -0.000026 0.000087 df S 21.895072 6.395068 17.541142 -0.000265 0.000376 -0.000082 df Au 25.686249 25.007150 7.180778 0.000320 0.000006 0.000210 df S 29.534981 26.272796 9.044162 -0.000712 -0.000400 -0.000363 df Au 28.566804 26.766363 13.354269 0.000019 0.000015 -0.000088 df Au 26.150920 24.175240 19.468715 -0.000569 -0.000747 0.000978 df S 28.155134 27.741749 17.670390 -0.000330 0.000559 -0.000128 df Au 10.325528 21.703739 7.052176 0.000213 -0.000014 -0.000400 df S 7.220970 24.378318 8.820176 -0.000040 -0.000050 0.000295 df Au 7.123123 23.314084 13.122823 -0.000084 -0.000250 0.000082 df Au 10.524960 22.500904 19.259024 -0.000195 -0.000719 -0.000064 df S 6.448032 22.508858 17.430843 0.000035 0.000590 -0.000309 df Au 18.929469 18.888117 13.249163 -0.000174 -0.000008 0.000219 df C 5.595941 16.258953 6.433055 0.000081 -0.000390 0.000317 df C 12.925253 6.764044 6.746402 0.000055 -0.000284 -0.000082 df C 5.663219 15.374990 19.347206 0.000244 0.000077 0.000248 df C 13.612615 6.336211 19.902126 0.000051 -0.000386 -0.000112 df C 4.822485 25.353480 18.573605 0.000006 -0.000108 0.000056 df C 4.146427 23.320226 7.607180 -0.000070 -0.000037 -0.000185 df C 15.174503 21.437541 3.093238 -0.000101 -0.000159 -0.000091 df C 14.268740 19.584662 23.354848 -0.000114 0.000834 -0.000375 df C 10.683823 29.678129 20.082834 -0.000403 0.000148 0.000106 df C 22.480763 32.013162 19.633533 -0.000149 -0.000393 0.000057 df C 23.262136 31.744071 6.470413 0.000062 0.000195 -0.000177 df C 11.411578 30.089389 6.669616 0.000179 -0.000373 -0.000142 df C 22.962804 21.024156 3.148778 0.000128 -0.001163 -0.000829 df C 30.159546 29.517311 7.970506 0.000124 -0.000037 0.000076 df C 31.429300 27.732273 18.829140 0.000236 -0.000049 0.000110 df C 21.720988 22.395384 23.461203 0.000294 -0.000422 0.000029 df C 32.434056 20.590124 20.019788 0.000659 0.000705 0.000493 df C 28.439411 9.237754 19.626825 -0.000184 0.000462 0.000014 df C 27.900100 8.632565 6.524475 0.000184 -0.000013 0.000115 df C 32.452775 19.789676 6.944346 -0.000287 0.000018 -0.000210 df C 18.741940 14.368678 3.062585 0.000452 -0.000104 0.000048 df C 22.474434 3.955757 7.766777 0.000321 -0.000407 -0.000111 df C 20.257331 3.544326 18.658320 0.000014 -0.000405 0.000176 df C 20.388326 14.596666 23.429632 -0.000886 -0.000724 -0.000565 df H 4.897894 14.700041 5.255730 -0.000466 -0.000043 -0.000370 df H 6.925743 17.432468 5.363430 -0.000065 0.000035 -0.000062 df H 3.993463 17.411491 7.067204 -0.000094 0.000032 0.000204 df H 12.130638 6.432758 8.627799 0.000251 0.000023 0.000012 df H 14.620040 5.600410 6.481611 -0.000105 0.000075 0.000154 df H 11.517308 6.343007 5.284657 -0.000093 0.000769 -0.000118 df H 4.881659 14.038033 20.726165 -0.000057 -0.000108 -0.000027 df H 5.270781 14.727615 17.422890 0.000340 0.000118 0.000264 df H 4.853236 17.261092 19.636008 -0.000020 -0.000291 0.000168 df H 14.446503 4.540963 19.287267 -0.000023 -0.000113 -0.000074 df H 11.946151 5.960804 21.076925 -0.000017 -0.000021 0.000076 df H 15.008463 7.435129 20.966845 -0.000153 0.000075 -0.000103 df H 4.694963 25.229775 20.639267 -0.000250 -0.000180 0.000050 df H 2.920176 25.350777 17.749479 -0.000043 -0.000327 0.000105 df H 5.831356 27.067714 18.013592 -0.000190 -0.000162 -0.000209 df H 3.755684 21.371610 8.173095 0.000169 -0.000014 0.000326 df H 4.185681 23.479358 5.540043 -0.000157 0.000384 -0.000145 df H 2.702687 24.589376 8.384382 0.000111 0.000172 -0.000131 df H 13.928155 22.286409 1.670144 -0.000101 0.000262 -0.000034 df H 16.687022 20.370505 2.160826 -0.000044 0.000021 0.000085 df H 15.994136 22.916978 4.283878 -0.000122 0.000024 0.000295 df H 16.150778 19.295302 24.177973 0.000430 -0.000043 0.000154 df H 13.739012 17.930273 22.230196 -0.000179 -0.000350 -0.000095 df H 12.880206 19.885377 24.866734 -0.000281 -0.000111 0.000298 df H 10.966115 27.912114 21.125380 0.000344 0.000091 -0.000131 df H 8.710928 29.832910 19.466545 0.000165 0.000326 -0.000250 df H 11.163576 31.306187 21.275099 -0.000182 0.000095 0.000191 df H 22.040177 32.802010 17.771751 -0.000081 -0.000219 -0.000061 df H 24.528221 31.745109 19.816807 -0.000164 0.000006 0.000180 df H 21.779384 33.267071 21.128053 -0.000249 -0.000177 -0.000020 df H 22.242368 33.083714 5.259726 0.000033 0.000163 -0.000216 df H 23.617418 29.974731 5.455926 -0.000180 -0.000209 0.000319 df H 25.055472 32.590962 7.072188 -0.000371 0.000225 -0.000004 df H 9.575093 29.173379 6.383442 0.000294 0.000062 0.000092 df H 11.758916 31.496607 5.188251 0.000411 -0.000287 0.000201 df H 11.466104 30.982677 8.533191 0.000216 -0.000497 -0.000249 df H 24.056757 21.735050 1.538465 0.000003 0.000036 0.000470 df H 21.233461 20.091169 2.492391 -0.000126 0.000031 0.000466 df H 24.103358 19.693899 4.245051 -0.000094 0.000467 -0.000113 df H 30.297395 29.490855 5.902538 0.000345 0.000079 0.000173 df H 31.969637 30.115011 8.787488 0.000221 0.000169 -0.000250 df H 28.658144 30.802845 8.573430 0.000236 0.000063 0.000050 df H 32.371210 29.395681 18.027616 -0.000402 0.000128 -0.000011 df H 32.416898 26.008992 18.258933 -0.000012 -0.000110 -0.000013 df H 31.370480 27.877455 20.896157 -0.000076 0.000134 -0.000099 df H 20.602764 20.920214 24.397210 -0.000049 -0.000337 0.000376 df H 20.491278 23.568044 22.279468 0.000178 0.000269 -0.000318 df H 22.661452 23.574703 24.884328 0.000165 0.000426 -0.000115 df H 33.665723 22.127675 19.373680 0.000378 -0.000123 -0.000356 df H 33.514701 19.307117 21.236638 -0.000214 -0.000096 -0.000115 df H 30.809221 21.357546 21.048456 0.000036 -0.000242 -0.000007 df H 29.445313 9.289886 17.817835 0.000492 0.000093 -0.000193 df H 27.168508 7.599376 19.685199 -0.000330 -0.000099 0.000026 df H 29.793079 9.161585 21.196036 -0.000027 0.000206 0.000068 df H 27.657586 6.668887 7.143727 0.000087 -0.000070 0.000035 df H 29.615132 8.776671 5.368071 0.000061 -0.000325 -0.000172 df H 26.243959 9.233999 5.437051 0.000068 -0.000121 0.000090 df H 32.570084 21.846994 6.715901 -0.000097 -0.000042 0.000099 df H 33.555196 18.831130 5.472730 -0.000308 -0.000410 -0.000099 df H 33.138628 19.253029 8.820287 -0.000210 0.000266 -0.000081 df H 18.613789 12.829701 1.677613 -0.000563 -0.000141 -0.000363 df H 18.947085 16.180903 2.076722 0.000246 -0.000279 0.000030 df H 17.041774 14.399303 4.240049 0.000096 -0.000056 0.000218 df H 22.424881 3.960935 5.696228 -0.000097 0.000030 0.000447 df H 22.051392 2.055422 8.478291 0.000085 0.000097 -0.000371 df H 24.329722 4.563621 8.439651 -0.000434 -0.000075 -0.000019 df H 20.257470 3.581954 20.729809 -0.000145 0.000257 -0.000134 df H 21.332393 1.907077 17.975921 0.000431 -0.000046 0.000009 df H 18.319343 3.471591 17.947335 0.000386 0.000163 0.000059 df H 22.131714 14.880955 22.351868 0.000122 -0.000129 -0.000026 df H 20.737168 13.291813 25.003721 0.000310 0.000156 0.000301 df H 19.721227 16.416852 24.164602 -0.000184 0.000057 -0.000023 df binding energy -20.8260276Ha -566.70529eV -13068.791kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.0137134Ha Electrostatic = -2.0797632Ha Exchange-correlation = 7.3525622Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3910355Ha ===================== Total DFT-D energy = -18979.0084377Ha Total Energy Binding E Time Iter Ef -18979.008438Ha -20.8260276Ha 132.5m 15 Df binding energy extrapolated to T=0K -20.8260276 Ha -566.70529 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 142 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.892236 11.189277 9.364100 2 S 7.634193 11.885299 11.337180 3 Au 8.398873 9.850206 4.642445 4 S 7.058591 10.143435 2.628887 5 Au 9.540864 12.847328 7.021357 6 Au 11.552786 14.094995 8.594137 7 Au 7.243054 13.399129 5.435588 8 Au 7.766954 8.193154 6.977710 9 Au 5.694306 9.321259 8.574708 10 Au 8.452533 5.942230 5.397306 11 Au 12.342607 11.913391 7.041130 12 Au 14.475378 10.744555 8.270704 13 Au 11.642473 14.234227 5.782234 14 Au 14.309362 10.701237 5.456542 15 Au 7.182289 11.087380 7.003172 16 S 4.804463 8.267650 10.535112 17 S 15.412559 10.002874 3.451503 18 Au 12.704435 8.967604 7.030820 19 Au 11.596859 10.327784 9.389842 20 S 12.784419 11.007899 11.415884 21 Au 10.698292 11.503985 4.672832 22 S 11.626813 12.563911 2.684701 23 Au 12.760348 6.610153 8.588639 24 S 11.311993 16.500383 4.941391 25 S 11.111420 15.297355 10.618405 26 Au 10.488475 7.009645 6.998011 27 S 14.012361 6.387471 10.618321 28 Au 12.862811 6.475371 5.772238 29 S 14.985534 5.590095 4.965028 30 S 16.630800 9.965960 9.098463 31 Au 8.389609 5.755799 8.211250 32 S 6.662170 4.248437 9.019527 33 S 7.344226 5.333591 3.357155 34 S 7.323016 14.621938 3.378594 35 Au 9.491411 8.424454 9.354071 36 S 9.446960 7.034494 11.356616 37 Au 10.991026 8.684954 4.642778 38 S 11.433383 7.373056 2.632693 39 Au 7.111805 13.523810 8.241673 40 Au 5.520136 9.322848 5.756153 41 S 3.746369 7.897493 4.908658 42 S 6.698636 15.760074 9.114969 43 Au 5.731905 6.254009 9.795168 44 Au 5.541081 6.618553 4.114009 45 Au 8.900482 15.532183 9.885718 46 Au 9.314346 15.570868 4.151470 47 Au 15.321737 8.190388 9.896635 48 Au 15.210658 7.791525 4.191609 49 Au 11.031315 5.341676 3.760328 50 S 10.574912 3.225633 4.710181 51 Au 11.060635 3.490792 6.995513 52 Au 10.478857 5.236872 10.235892 53 S 11.586373 3.384124 9.282372 54 Au 13.592578 13.233214 3.799904 55 S 15.629239 13.902965 4.785965 56 Au 15.116901 14.164150 7.066775 57 Au 13.838471 12.792986 10.302400 58 S 14.899055 14.680301 9.350768 59 Au 5.464034 11.485124 3.731851 60 S 3.821173 12.900450 4.667436 61 Au 3.769394 12.337282 6.944299 62 Au 5.569569 11.906966 10.191437 63 S 3.412151 11.911175 9.224005 64 Au 10.017043 9.995161 7.011155 65 C 2.961245 8.603868 3.404226 66 C 6.839749 3.579378 3.570042 67 C 2.996846 8.136094 10.238101 68 C 7.203486 3.352978 10.531751 69 C 2.551949 13.416484 9.828729 70 C 2.194195 12.340532 4.025546 71 C 8.030001 11.344258 1.636871 72 C 7.550692 10.363757 12.358853 73 C 5.653636 15.704990 10.627378 74 C 11.896308 16.940636 10.389618 75 C 12.309793 16.798239 3.423995 76 C 6.038747 15.922619 3.529409 77 C 12.151393 11.125504 1.666262 78 C 15.959744 15.619888 4.217810 79 C 16.631669 14.675287 9.963952 80 C 11.494252 11.851127 12.415134 81 C 17.163363 10.895825 10.594015 82 C 15.049488 4.888409 10.386068 83 C 14.764097 4.568157 3.452604 84 C 17.173269 10.472245 3.674789 85 C 9.917807 7.603577 1.620650 86 C 11.892958 2.093296 4.110002 87 C 10.719718 1.875576 9.873557 88 C 10.789038 7.724223 12.398428 89 H 2.591854 7.778926 2.781213 90 H 3.664945 9.224865 2.838205 91 H 2.113250 9.213764 3.739803 92 H 6.419257 3.404069 4.565634 93 H 7.736592 2.963609 3.429921 94 H 6.094697 3.356575 2.796520 95 H 2.583263 7.428607 10.967814 96 H 2.789177 7.793518 9.219796 97 H 2.568222 9.134176 10.390928 98 H 7.644760 2.402974 10.206382 99 H 6.321631 3.154322 11.153428 100 H 7.942137 3.934501 11.095177 101 H 2.484467 13.351022 10.921830 102 H 1.545290 13.415053 9.392620 103 H 3.085821 14.323617 9.532383 104 H 1.987422 11.309369 4.325015 105 H 2.214967 12.424741 2.931665 106 H 1.430200 13.012138 4.436824 107 H 7.370462 11.793460 0.883802 108 H 8.830392 10.779607 1.143460 109 H 8.463732 12.127143 2.266931 110 H 8.546624 10.210634 12.794432 111 H 7.270372 9.488292 11.763713 112 H 6.815912 10.522888 13.158909 113 H 5.803018 14.770455 11.179069 114 H 4.609625 15.786896 10.301252 115 H 5.907510 16.566521 11.258298 116 H 11.663159 17.358076 9.404406 117 H 12.979775 16.798788 10.486602 118 H 11.525154 17.604176 11.180484 119 H 11.770154 17.507148 2.783327 120 H 12.497799 15.861945 2.887151 121 H 13.258785 17.246394 3.742441 122 H 5.066921 15.437887 3.377972 123 H 6.222550 16.667287 2.745504 124 H 6.067601 16.395327 4.515570 125 H 12.730287 11.501693 0.814121 126 H 11.236264 10.631789 1.318917 127 H 12.754948 10.421562 2.246384 128 H 16.032691 15.605888 3.123489 129 H 16.917604 15.936178 4.650139 130 H 15.165237 16.300164 4.536864 131 H 17.130107 15.555525 9.539804 132 H 17.154284 13.763366 9.662211 133 H 16.600543 14.752114 11.057770 134 H 10.902513 11.070500 12.910448 135 H 10.843518 12.471672 11.789787 136 H 11.991924 12.475195 13.168219 137 H 17.815133 11.709462 10.252110 138 H 17.735216 10.216886 11.237945 139 H 16.303538 11.301927 11.138363 140 H 15.581788 4.915996 9.428792 141 H 14.376955 4.021417 10.416959 142 H 15.765819 4.848102 11.216459 143 H 14.635764 3.529023 3.780298 144 H 15.671653 4.644415 2.840661 145 H 13.887705 4.886422 2.877164 146 H 17.235346 11.560931 3.553902 147 H 17.756645 9.965005 2.896044 148 H 17.536207 10.188264 4.667495 149 H 9.849993 6.789185 0.887755 150 H 10.026365 8.562565 1.098954 151 H 9.018119 7.619783 2.243737 152 H 11.866736 2.096036 3.014314 153 H 11.669094 1.087683 4.486519 154 H 12.874734 2.414964 4.466071 155 H 10.719792 1.895489 10.969743 156 H 11.288616 1.009182 9.512448 157 H 9.694179 1.837087 9.497321 158 H 11.711599 7.874662 11.828099 159 H 10.973637 7.033724 13.231399 160 H 10.436024 8.687424 12.787357 ---------------------------------------------------------------------- Energy is -20.826027624 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.443 4.544 Dihedral: 7 39 9 40 -6.718 -5.496 Dihedral: 40 9 31 10 6.111 5.258 Dihedral: 10 31 23 28 -6.570 -5.341 Dihedral: 28 23 12 14 5.756 4.829 Dihedral: 14 12 6 13 -6.369 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 142 -18979.0084377 -0.0000784 0.001163 0.014644 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617310Ha -20.4348998Ha 1.44E-02 132.6m 1 Ef -18978.610580Ha -20.4281703Ha 1.13E-02 132.6m 2 Ef -18978.618216Ha -20.4358056Ha 2.46E-03 132.7m 3 Ef -18978.617542Ha -20.4351317Ha 1.20E-03 132.7m 4 Ef -18978.617433Ha -20.4350230Ha 8.07E-04 132.8m 5 Ef -18978.617399Ha -20.4349892Ha 5.67E-04 132.8m 6 Ef -18978.617396Ha -20.4349858Ha 9.12E-05 132.8m 7 Ef -18978.617417Ha -20.4350065Ha 3.76E-05 132.9m 8 Ef -18978.617420Ha -20.4350104Ha 1.86E-05 132.9m 9 Ef -18978.617422Ha -20.4350118Ha 1.04E-05 133.0m 10 Ef -18978.617423Ha -20.4350130Ha 5.49E-06 133.0m 11 Ef -18978.617424Ha -20.4350139Ha 2.43E-06 133.1m 12 Ef -18978.617425Ha -20.4350145Ha 1.06E-06 133.1m 13 Ef -18978.617425Ha -20.4350147Ha 6.42E-07 133.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16930Ha -4.607eV Energy of Lowest Unoccupied Molecular Orbital: -0.11350Ha -3.089eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.807720 21.142126 17.699991 0.000067 -0.000234 -0.000166 df S 14.426860 22.458333 21.423936 -0.000077 0.000147 0.000411 df Au 15.868855 18.611601 8.770670 -0.000215 -0.000048 -0.000125 df S 13.339528 19.171272 4.965289 0.000440 0.000441 -0.000225 df Au 18.028990 24.278087 13.268251 -0.000270 -0.000017 -0.000137 df Au 21.834063 26.634586 16.240427 0.003074 0.005281 0.000052 df Au 13.686910 25.321261 10.272192 -0.004484 0.004353 -0.000410 df Au 14.673323 15.481145 13.188738 0.000098 0.000218 -0.000236 df Au 10.762128 17.614362 16.204129 -0.005841 0.000074 0.000556 df Au 15.975699 11.227304 10.198399 -0.001486 -0.005481 -0.000049 df Au 23.323845 22.512406 13.304234 0.000046 0.000324 -0.000181 df Au 27.353684 20.305937 15.631157 -0.006237 -0.001543 0.000630 df Au 22.000259 26.898027 10.927370 -0.002776 -0.005882 -0.000749 df Au 27.041215 20.218272 10.312640 0.005764 0.001476 -0.000504 df Au 13.575130 20.951464 13.235296 -0.000550 0.000000 -0.000168 df S 9.076742 15.622984 19.907931 0.000771 -0.000041 -0.000194 df S 29.130407 18.906189 6.520001 -0.000459 -0.000058 0.000163 df Au 24.008162 16.946506 13.286917 0.000005 -0.000520 0.000230 df Au 21.916055 19.514404 17.744215 0.000257 -0.000116 -0.000174 df S 24.154497 20.803623 21.574314 0.000249 0.000784 0.000333 df Au 20.213020 21.737276 8.830720 0.000163 0.000029 0.000272 df S 21.971216 23.738929 5.075698 -0.000006 0.000905 0.000212 df Au 24.109007 12.492742 16.231734 0.003203 -0.004788 -0.000235 df S 21.378850 31.179769 9.331775 -0.000242 -0.000100 -0.000149 df S 21.001438 28.909745 20.064924 -0.000071 -0.000476 -0.000233 df Au 19.819040 13.247993 13.222854 0.000507 -0.000814 0.000048 df S 26.479350 12.066348 20.067723 -0.000126 0.000027 0.000088 df Au 24.306208 12.237597 10.908607 -0.003579 0.005844 -0.000457 df S 28.316901 10.566819 9.378952 -0.000390 0.000489 0.000523 df S 31.426481 18.833488 17.199527 -0.000030 0.000190 -0.000108 df Au 15.857019 10.878485 15.516082 0.001308 0.006558 0.000700 df S 12.592351 8.027144 17.047182 0.000315 0.000056 0.000007 df S 13.879573 10.073797 6.344442 -0.000101 0.000518 -0.000227 df S 13.834502 27.633456 6.385106 0.000186 -0.000202 0.000304 df Au 17.935743 15.919608 17.672208 -0.000020 -0.000049 -0.000245 df S 17.853252 13.294293 21.460709 -0.000007 -0.000008 0.000415 df Au 20.770864 16.409603 8.774456 0.000258 -0.000563 -0.000320 df S 21.602460 13.932148 4.973115 -0.000286 0.000223 -0.000105 df Au 13.441179 25.556866 15.574314 0.004722 -0.004101 0.000339 df Au 10.432845 17.618767 10.877553 0.006299 0.000054 -0.000379 df S 7.080954 14.922622 9.272981 0.000187 0.000055 0.000168 df S 12.658508 29.782187 17.230204 0.000022 0.000147 0.000113 df Au 10.831557 11.819514 18.507617 -0.000078 0.000148 0.000172 df Au 10.472761 12.504064 7.772897 0.000006 -0.000102 -0.000154 df Au 16.821228 29.352801 18.683640 0.000067 0.000328 -0.000063 df Au 17.601197 29.425216 7.843857 0.000271 0.000203 0.000002 df Au 28.952612 15.474845 18.703827 -0.000021 -0.000114 0.000307 df Au 28.745196 14.726616 7.919555 0.000017 -0.000500 0.000101 df Au 20.845272 10.095148 7.106210 0.000199 0.000624 -0.000330 df S 19.985210 6.095088 8.901191 -0.000356 -0.000118 0.000002 df Au 20.900470 6.596757 13.221022 0.000151 0.000149 -0.000006 df Au 19.804158 9.896899 19.343964 0.000098 0.000035 0.000111 df S 21.893413 6.392297 17.543226 -0.000350 0.000226 0.000071 df Au 25.687986 25.003573 7.185114 0.000506 0.000011 0.000342 df S 29.536680 26.273270 9.045869 -0.000721 -0.000590 -0.000253 df Au 28.566021 26.765968 13.354860 -0.000028 0.000062 0.000069 df Au 26.149112 24.172641 19.467655 -0.000659 -0.000980 0.001033 df S 28.154159 27.740463 17.668483 -0.000423 0.000653 -0.000601 df Au 10.327988 21.703358 7.058112 0.000184 -0.000046 -0.000190 df S 7.223286 24.378512 8.823776 0.000259 0.000067 0.000476 df Au 7.123669 23.312339 13.125069 -0.000084 -0.000243 0.000039 df Au 10.525703 22.499981 19.255915 -0.000311 -0.000729 -0.000215 df S 6.447411 22.508433 17.432930 0.000255 0.000354 -0.000325 df Au 18.928618 18.887235 13.247353 -0.000124 -0.000036 0.000154 df C 5.600407 16.258111 6.427821 0.000033 -0.000316 0.000220 df C 12.926420 6.756475 6.749043 -0.000016 -0.000761 -0.000077 df C 5.659001 15.375420 19.341007 -0.000330 0.000066 0.000220 df C 13.613536 6.342489 19.907363 -0.000015 -0.000271 -0.000306 df C 4.826049 25.359356 18.571723 -0.000165 0.000166 0.000143 df C 4.147666 23.316223 7.611014 -0.000431 -0.000142 -0.000325 df C 15.172887 21.443986 3.095940 -0.000324 -0.000542 0.000103 df C 14.266401 19.577565 23.350374 -0.000128 0.000573 -0.000223 df C 10.687055 29.675557 20.087974 -0.000223 0.000241 -0.000220 df C 22.484247 32.017723 19.631093 0.000109 0.000084 0.000081 df C 23.260817 31.740551 6.465868 -0.000222 0.000080 0.000228 df C 11.406001 30.091931 6.671776 -0.000264 0.000005 -0.000146 df C 22.964722 21.020937 3.152857 0.000234 -0.001163 -0.000952 df C 30.154556 29.520988 7.972219 0.000268 0.000539 -0.000089 df C 31.429779 27.728177 18.827100 0.000512 -0.000040 0.000264 df C 21.718763 22.403364 23.457513 0.000609 -0.000655 -0.000110 df C 32.429983 20.588244 20.024938 0.000494 0.000514 0.000110 df C 28.438258 9.233199 19.625131 -0.000217 0.000563 0.000024 df C 27.897657 8.637870 6.517676 0.000124 -0.000186 -0.000062 df C 32.459938 19.793514 6.948468 0.000394 0.000239 -0.000118 df C 18.737048 14.364489 3.064646 0.000785 -0.000136 0.000207 df C 22.478166 3.958141 7.768322 0.000364 -0.000433 -0.000122 df C 20.249947 3.544915 18.656505 0.000071 -0.000117 0.000011 df C 20.395031 14.597422 23.425585 -0.000726 -0.000588 -0.000461 df H 4.911032 14.698782 5.246852 -0.000380 0.000050 -0.000273 df H 6.928410 17.437432 5.362929 -0.000206 0.000031 -0.000051 df H 3.992634 17.404678 7.058417 -0.000015 -0.000037 0.000100 df H 12.130365 6.426380 8.629984 0.000272 -0.000011 0.000009 df H 14.621749 5.593627 6.486365 -0.000171 0.000098 0.000188 df H 11.520126 6.336856 5.285725 -0.000028 0.000873 -0.000088 df H 4.878038 14.040770 20.721875 0.000116 -0.000075 -0.000068 df H 5.268633 14.725573 17.417185 0.000286 0.000165 0.000273 df H 4.851729 17.262888 19.625399 0.000082 -0.000361 0.000082 df H 14.443115 4.543380 19.298313 -0.000021 -0.000079 -0.000041 df H 11.947584 5.975449 21.084765 0.000046 0.000062 -0.000015 df H 15.012654 7.441545 20.967073 -0.000234 0.000027 -0.000176 df H 4.702976 25.241221 20.637974 -0.000227 -0.000203 0.000080 df H 2.922514 25.356931 17.750378 -0.000052 -0.000295 0.000085 df H 5.837132 27.069479 18.003741 -0.000193 -0.000234 -0.000262 df H 3.758657 21.369399 8.183151 0.000232 0.000065 0.000303 df H 4.186142 23.468986 5.543569 -0.000224 0.000352 -0.000114 df H 2.705129 24.587763 8.385500 0.000237 0.000143 -0.000150 df H 13.926216 22.297604 1.675197 -0.000197 0.000430 -0.000093 df H 16.686552 20.380210 2.160672 0.000080 -0.000038 0.000053 df H 15.992896 22.922193 4.288623 -0.000084 0.000164 0.000317 df H 16.147923 19.284753 24.173373 0.000424 -0.000119 0.000115 df H 13.737321 17.925518 22.221659 -0.000096 -0.000439 -0.000146 df H 12.877001 19.878074 24.861686 -0.000326 -0.000017 0.000342 df H 10.966010 27.906804 21.126204 0.000244 0.000206 -0.000179 df H 8.712928 29.833507 19.475695 0.000093 0.000160 -0.000238 df H 11.172870 31.298315 21.285358 -0.000049 0.000071 0.000283 df H 22.040858 32.808270 17.771173 0.000025 -0.000205 0.000082 df H 24.531065 31.748169 19.809912 -0.000423 -0.000002 0.000105 df H 21.784975 33.269294 21.127698 -0.000228 -0.000286 -0.000174 df H 22.237343 33.074295 5.252159 0.000048 0.000116 -0.000151 df H 23.622471 29.971168 5.454016 -0.000150 -0.000122 0.000340 df H 25.051733 32.594633 7.064581 -0.000429 0.000213 -0.000035 df H 9.571415 29.172594 6.389596 0.000552 0.000069 0.000098 df H 11.750935 31.495564 5.187450 0.000405 -0.000474 0.000371 df H 11.464461 30.988076 8.533379 0.000254 -0.000528 -0.000397 df H 24.058182 21.730997 1.542060 -0.000074 0.000042 0.000465 df H 21.236206 20.085943 2.497351 -0.000126 0.000083 0.000476 df H 24.104808 19.694448 4.253758 -0.000160 0.000592 0.000033 df H 30.287276 29.494664 5.904606 0.000312 0.000007 0.000356 df H 31.964048 30.120388 8.786645 -0.000116 0.000099 -0.000321 df H 28.652942 30.802015 8.580536 0.000511 -0.000165 0.000059 df H 32.369399 29.392964 18.027777 -0.000569 -0.000079 0.000054 df H 32.416030 26.006976 18.250092 -0.000111 0.000065 -0.000019 df H 31.375222 27.868113 20.894379 0.000050 0.000145 -0.000141 df H 20.594715 20.932530 24.394337 -0.000205 -0.000408 0.000357 df H 20.491290 23.576464 22.273058 0.000060 0.000318 -0.000378 df H 22.660388 23.584639 24.879238 0.000308 0.000618 -0.000013 df H 33.669427 22.120677 19.382651 0.000336 -0.000243 -0.000234 df H 33.503580 19.304648 21.246822 -0.000247 0.000063 -0.000152 df H 30.806446 21.362656 21.049843 0.000179 -0.000275 -0.000008 df H 29.443128 9.284905 17.815396 0.000529 0.000031 -0.000224 df H 27.169150 7.593194 19.684668 -0.000252 -0.000232 0.000048 df H 29.792918 9.156221 21.193339 -0.000087 0.000167 0.000057 df H 27.662264 6.672357 7.133358 0.000162 -0.000038 -0.000044 df H 29.609925 8.788485 5.358499 -0.000044 -0.000349 -0.000121 df H 26.238283 9.237847 5.434894 0.000147 -0.000103 0.000117 df H 32.575295 21.850704 6.723094 -0.000173 -0.000208 0.000095 df H 33.559555 18.837247 5.474198 -0.000540 -0.000356 -0.000038 df H 33.144609 19.252931 8.823624 -0.000181 0.000291 -0.000077 df H 18.609772 12.823208 1.680717 -0.000509 -0.000487 -0.000502 df H 18.936561 16.178438 2.079068 0.000227 0.000008 0.000004 df H 17.038153 14.393529 4.245131 -0.000049 0.000011 0.000372 df H 22.429964 3.960328 5.697962 -0.000050 -0.000036 0.000527 df H 22.056922 2.058507 8.481338 0.000076 0.000269 -0.000440 df H 24.331706 4.569218 8.441504 -0.000619 -0.000086 -0.000067 df H 20.250820 3.579782 20.728383 -0.000046 0.000222 -0.000032 df H 21.321341 1.904699 17.974235 0.000489 -0.000192 0.000057 df H 18.311742 3.477025 17.944597 0.000289 0.000171 -0.000030 df H 22.136282 14.880380 22.343951 0.000180 -0.000170 -0.000017 df H 20.747032 13.290971 24.997841 0.000355 0.000082 0.000301 df H 19.730203 16.417812 24.162310 -0.000205 0.000103 -0.000025 df binding energy -20.8260930Ha -566.70707eV -13068.832kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.0289431Ha Electrostatic = -2.0645494Ha Exchange-correlation = 7.3525555Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3910784Ha ===================== Total DFT-D energy = -18979.0085031Ha Total Energy Binding E Time Iter Ef -18979.008503Ha -20.8260930Ha 133.4m 15 Df binding energy extrapolated to T=0K -20.8260930 Ha -566.70707 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 143 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.894262 11.187931 9.366432 2 S 7.634366 11.884438 11.337059 3 Au 8.397437 9.848835 4.641239 4 S 7.058974 10.145000 2.627518 5 Au 9.540531 12.847410 7.021256 6 Au 11.554088 14.094416 8.594064 7 Au 7.242801 13.399434 5.435810 8 Au 7.764788 8.192269 6.979179 9 Au 5.695073 9.321119 8.574856 10 Au 8.453976 5.941233 5.396760 11 Au 12.342447 11.913052 7.040297 12 Au 14.474946 10.745439 8.271652 13 Au 11.642036 14.233823 5.782515 14 Au 14.309595 10.699049 5.457214 15 Au 7.183649 11.087037 7.003817 16 S 4.803205 8.267327 10.534824 17 S 15.415148 10.004724 3.450236 18 Au 12.704572 8.967705 7.031134 19 Au 11.597477 10.326578 9.389834 20 S 12.782010 11.008803 11.416636 21 Au 10.696270 11.502871 4.673016 22 S 11.626667 12.562100 2.685944 23 Au 12.757937 6.610874 8.589464 24 S 11.313200 16.499623 4.938163 25 S 11.113483 15.298378 10.617900 26 Au 10.487784 7.010536 6.997233 27 S 14.012269 6.385236 10.619381 28 Au 12.862291 6.475858 5.772586 29 S 14.984658 5.591720 4.963128 30 S 16.630177 9.966253 9.101597 31 Au 8.391173 5.756646 8.210757 32 S 6.663585 4.247782 9.020980 33 S 7.344754 5.330824 3.357334 34 S 7.320903 14.622995 3.378852 35 Au 9.491186 8.424294 9.351730 36 S 9.447534 7.035037 11.356518 37 Au 10.991468 8.683588 4.643242 38 S 11.431530 7.372575 2.631659 39 Au 7.112766 13.524111 8.241572 40 Au 5.520824 9.323450 5.756153 41 S 3.747079 7.896712 4.907050 42 S 6.698594 15.760054 9.117831 43 Au 5.731813 6.254618 9.793809 44 Au 5.541947 6.616865 4.113240 45 Au 8.901411 15.532833 9.886957 46 Au 9.314152 15.571154 4.150790 47 Au 15.321062 8.188936 9.897639 48 Au 15.211303 7.792990 4.190848 49 Au 11.030843 5.342122 3.760444 50 S 10.575718 3.225382 4.710307 51 Au 11.060052 3.490853 6.996264 52 Au 10.479909 5.237214 10.236385 53 S 11.585495 3.382658 9.283475 54 Au 13.593497 13.231321 3.802199 55 S 15.630138 13.903216 4.786868 56 Au 15.116487 14.163940 7.067088 57 Au 13.837514 12.791611 10.301839 58 S 14.898539 14.679621 9.349758 59 Au 5.465336 11.484922 3.734992 60 S 3.822399 12.900553 4.669341 61 Au 3.769683 12.336358 6.945487 62 Au 5.569962 11.906477 10.189792 63 S 3.411823 11.910950 9.225109 64 Au 10.016593 9.994694 7.010197 65 C 2.963608 8.603422 3.401456 66 C 6.840367 3.575373 3.571440 67 C 2.994614 8.136322 10.234820 68 C 7.203973 3.356301 10.534523 69 C 2.553835 13.419593 9.827733 70 C 2.194850 12.338414 4.027575 71 C 8.029146 11.347668 1.638301 72 C 7.549454 10.360001 12.356486 73 C 5.655346 15.703629 10.630098 74 C 11.898151 16.943049 10.388327 75 C 12.309094 16.796376 3.421590 76 C 6.035796 15.923964 3.530552 77 C 12.152407 11.123801 1.668420 78 C 15.957104 15.621834 4.218717 79 C 16.631923 14.673119 9.962872 80 C 11.493074 11.855350 12.413181 81 C 17.161208 10.894829 10.596741 82 C 15.048878 4.885998 10.385172 83 C 14.762804 4.570964 3.449005 84 C 17.177059 10.474277 3.676971 85 C 9.915219 7.601360 1.621741 86 C 11.894933 2.094558 4.110819 87 C 10.715810 1.875888 9.872597 88 C 10.792586 7.724623 12.396286 89 H 2.598806 7.778261 2.776514 90 H 3.666357 9.227492 2.837940 91 H 2.112811 9.210159 3.735153 92 H 6.419113 3.400694 4.566791 93 H 7.737496 2.960020 3.432436 94 H 6.096188 3.353320 2.797085 95 H 2.581346 7.430056 10.965544 96 H 2.788041 7.792438 9.216777 97 H 2.567424 9.135127 10.385314 98 H 7.642967 2.404253 10.212227 99 H 6.322389 3.162071 11.157577 100 H 7.944354 3.937896 11.095297 101 H 2.488708 13.357079 10.921145 102 H 1.546528 13.418310 9.393096 103 H 3.088877 14.324551 9.527169 104 H 1.988995 11.308199 4.330337 105 H 2.215211 12.419252 2.933531 106 H 1.431493 13.011284 4.437415 107 H 7.369436 11.799384 0.886476 108 H 8.830143 10.784743 1.143378 109 H 8.463076 12.129902 2.269441 110 H 8.545113 10.205052 12.791998 111 H 7.269477 9.485776 11.759195 112 H 6.814216 10.519024 13.156238 113 H 5.802963 14.767645 11.179506 114 H 4.610683 15.787212 10.306094 115 H 5.912428 16.562355 11.263726 116 H 11.663520 17.361389 9.404100 117 H 12.981280 16.800407 10.482954 118 H 11.528112 17.605352 11.180296 119 H 11.767495 17.502163 2.779323 120 H 12.500474 15.860059 2.886141 121 H 13.256806 17.248337 3.738415 122 H 5.064974 15.437472 3.381228 123 H 6.218327 16.666735 2.745080 124 H 6.066731 16.398184 4.515670 125 H 12.731042 11.499548 0.816023 126 H 11.237716 10.629023 1.321541 127 H 12.755715 10.421853 2.250992 128 H 16.027336 15.607904 3.124583 129 H 16.914646 15.939023 4.649692 130 H 15.162484 16.299725 4.540624 131 H 17.129148 15.554086 9.539889 132 H 17.153824 13.762299 9.657533 133 H 16.603053 14.747170 11.056829 134 H 10.898254 11.077018 12.908927 135 H 10.843524 12.476128 11.786395 136 H 11.991361 12.480453 13.165526 137 H 17.817094 11.705758 10.256857 138 H 17.729331 10.215580 11.243334 139 H 16.302069 11.304631 11.139097 140 H 15.580632 4.913360 9.427502 141 H 14.377295 4.018145 10.416678 142 H 15.765733 4.845264 11.215032 143 H 14.638240 3.530859 3.774811 144 H 15.668898 4.650666 2.835596 145 H 13.884701 4.888458 2.876022 146 H 17.238104 11.562895 3.557708 147 H 17.758952 9.968242 2.896821 148 H 17.539372 10.188212 4.669261 149 H 9.847867 6.785749 0.889397 150 H 10.020797 8.561261 1.100195 151 H 9.016203 7.616727 2.246426 152 H 11.869426 2.095715 3.015231 153 H 11.672020 1.089315 4.488131 154 H 12.875784 2.417926 4.467051 155 H 10.716272 1.894339 10.968988 156 H 11.282768 1.007923 9.511556 157 H 9.690157 1.839962 9.495872 158 H 11.714016 7.874358 11.823909 159 H 10.978857 7.033279 13.228288 160 H 10.440774 8.687932 12.786144 ---------------------------------------------------------------------- Energy is -20.826093027 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.449 4.544 Dihedral: 7 39 9 40 -6.701 -5.496 Dihedral: 40 9 31 10 6.079 5.258 Dihedral: 10 31 23 28 -6.545 -5.341 Dihedral: 28 23 12 14 5.756 4.829 Dihedral: 14 12 6 13 -6.376 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 143 -18979.0085031 -0.0000654 0.001163 0.015575 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617355Ha -20.4349450Ha 1.44E-02 133.5m 1 Ef -18978.610618Ha -20.4282082Ha 1.13E-02 133.6m 2 Ef -18978.618265Ha -20.4358546Ha 2.46E-03 133.6m 3 Ef -18978.617587Ha -20.4351768Ha 1.20E-03 133.7m 4 Ef -18978.617478Ha -20.4350678Ha 8.06E-04 133.7m 5 Ef -18978.617444Ha -20.4350338Ha 5.68E-04 133.7m 6 Ef -18978.617440Ha -20.4350297Ha 9.11E-05 133.8m 7 Ef -18978.617460Ha -20.4350504Ha 3.76E-05 133.8m 8 Ef -18978.617464Ha -20.4350542Ha 1.86E-05 133.9m 9 Ef -18978.617466Ha -20.4350556Ha 1.04E-05 133.9m 10 Ef -18978.617467Ha -20.4350568Ha 5.20E-06 134.0m 11 Ef -18978.617468Ha -20.4350578Ha 2.37E-06 134.0m 12 Ef -18978.617468Ha -20.4350583Ha 1.04E-06 134.1m 13 Ef -18978.617469Ha -20.4350585Ha 6.29E-07 134.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16928Ha -4.606eV Energy of Lowest Unoccupied Molecular Orbital: -0.11352Ha -3.089eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.811897 21.140756 17.705217 0.000120 -0.000288 0.000154 df S 14.427134 22.456359 21.423717 -0.000035 0.000512 0.000139 df Au 15.866568 18.608908 8.767631 -0.000272 -0.000003 -0.000264 df S 13.339399 19.174124 4.962267 0.000538 0.000451 -0.000346 df Au 18.028789 24.277457 13.268404 -0.000318 0.000000 -0.000198 df Au 21.836297 26.633823 16.240812 0.003135 0.005229 0.000038 df Au 13.685751 25.321484 10.272219 -0.004524 0.004278 -0.000365 df Au 14.668646 15.479295 13.192289 -0.000109 0.000222 0.000060 df Au 10.762520 17.613673 16.204471 -0.005735 0.000058 0.000435 df Au 15.978774 11.224087 10.196725 -0.001357 -0.005586 -0.000117 df Au 23.323653 22.511131 13.302724 0.000081 0.000291 -0.000231 df Au 27.353608 20.307665 15.632996 -0.006305 -0.001426 0.000676 df Au 21.999263 26.897918 10.928582 -0.002797 -0.005939 -0.000640 df Au 27.042188 20.214294 10.314226 0.005560 0.001483 -0.000229 df Au 13.578253 20.950915 13.236464 -0.000523 -0.000016 -0.000195 df S 9.072910 15.622100 19.908158 0.000922 -0.000021 0.000088 df S 29.136479 18.910024 6.516767 -0.000620 -0.000125 -0.000269 df Au 24.008521 16.947534 13.287257 0.000010 -0.000404 0.000154 df Au 21.916722 19.511807 17.745096 0.000258 -0.000145 -0.000072 df S 24.149435 20.804906 21.575754 0.000049 0.000632 0.000349 df Au 20.208845 21.736280 8.830314 0.000108 0.000069 0.000215 df S 21.971346 23.734110 5.077726 -0.000061 0.000375 -0.000033 df Au 24.104706 12.492821 16.234502 0.003091 -0.004810 -0.000250 df S 21.381565 31.178828 9.325295 0.000139 0.000113 -0.000633 df S 21.005724 28.912714 20.064654 -0.000026 -0.000733 -0.000081 df Au 19.816979 13.250879 13.220968 0.000265 -0.000757 0.000073 df S 26.479472 12.061354 20.070223 -0.000078 0.000060 0.000302 df Au 24.305506 12.238344 10.909579 -0.003636 0.005850 -0.000443 df S 28.315703 10.569302 9.374318 -0.000318 0.000492 0.000524 df S 31.425795 18.833595 17.206012 0.000235 0.000488 0.000276 df Au 15.860444 10.878970 15.514505 0.001579 0.006841 0.000486 df S 12.594653 8.025411 17.050190 0.000296 -0.000361 0.000347 df S 13.880717 10.067260 6.344786 -0.000000 0.000665 -0.000269 df S 13.829785 27.636190 6.384754 0.000091 -0.000383 0.000090 df Au 17.934917 15.919269 17.668163 -0.000045 0.000076 -0.000504 df S 17.854572 13.295164 21.460622 -0.000424 -0.000257 0.000254 df Au 20.771442 16.408428 8.775061 0.000309 -0.000547 -0.000127 df S 21.599054 13.930549 4.970765 -0.000368 0.000089 -0.000266 df Au 13.442924 25.557372 15.574290 0.004754 -0.004207 0.000285 df Au 10.434264 17.620024 10.877622 0.006485 0.000224 -0.000317 df S 7.081689 14.920771 9.269425 -0.000026 -0.000166 0.000207 df S 12.658304 29.782332 17.236012 -0.000223 0.000251 0.000381 df Au 10.831323 11.820291 18.504923 -0.000095 0.000187 0.000156 df Au 10.474249 12.500698 7.771116 0.000011 -0.000096 -0.000200 df Au 16.822959 29.353812 18.686338 -0.000005 0.000349 -0.000057 df Au 17.600441 29.425735 7.842261 0.000387 0.000253 0.000057 df Au 28.951651 15.471538 18.705373 -0.000021 -0.000149 0.000274 df Au 28.746651 14.729957 7.917287 0.000016 -0.000560 0.000135 df Au 20.844346 10.095159 7.107432 0.000172 0.000628 -0.000284 df S 19.987033 6.094359 8.901226 -0.000189 -0.000255 -0.000074 df Au 20.899422 6.595904 13.222394 0.000086 0.000159 -0.000012 df Au 19.806096 9.897409 19.344443 0.000137 0.000113 0.000131 df S 21.892443 6.388693 17.545445 -0.000346 0.000020 0.000225 df Au 25.689522 24.999654 7.189438 0.000527 -0.000002 0.000385 df S 29.540028 26.274425 9.048072 -0.000458 -0.000577 -0.000076 df Au 28.565694 26.766067 13.355451 -0.000080 0.000107 0.000195 df Au 26.148509 24.170943 19.464611 -0.000550 -0.000888 0.000857 df S 28.153762 27.738545 17.667187 -0.000432 0.000570 -0.000879 df Au 10.330267 21.702844 7.065552 0.000108 -0.000057 0.000107 df S 7.225331 24.378980 8.827060 0.000473 0.000159 0.000522 df Au 7.123750 23.311133 13.127434 -0.000081 -0.000203 -0.000036 df Au 10.526810 22.500049 19.252554 -0.000344 -0.000647 -0.000355 df S 6.445970 22.507121 17.435630 0.000376 -0.000011 -0.000280 df Au 18.927873 18.886273 13.245130 -0.000039 -0.000080 0.000028 df C 5.605075 16.257593 6.421865 -0.000076 -0.000153 0.000037 df C 12.927766 6.748770 6.751728 -0.000080 -0.000904 -0.000066 df C 5.654445 15.375833 19.334153 -0.000690 0.000005 0.000183 df C 13.614347 6.349527 19.913542 -0.000105 -0.000083 -0.000443 df C 4.830235 25.365581 18.569399 -0.000303 0.000352 0.000187 df C 4.149519 23.311941 7.615650 -0.000594 -0.000176 -0.000351 df C 15.171329 21.451566 3.098146 -0.000417 -0.000633 0.000207 df C 14.264061 19.569166 23.346239 -0.000093 -0.000007 0.000123 df C 10.690824 29.672653 20.093989 0.000063 0.000345 -0.000472 df C 22.487973 32.022847 19.628568 0.000258 0.000466 0.000089 df C 23.259666 31.736832 6.460552 -0.000533 -0.000058 0.000569 df C 11.399975 30.095070 6.674063 -0.000498 0.000277 -0.000113 df C 22.966335 21.018291 3.158186 0.000161 -0.000644 -0.000678 df C 30.148613 29.524443 7.974209 0.000338 0.000836 -0.000198 df C 31.429786 27.723718 18.824554 0.000475 -0.000027 0.000285 df C 21.715833 22.412884 23.454136 0.000657 -0.000596 -0.000109 df C 32.425196 20.585553 20.030441 0.000173 0.000122 -0.000415 df C 28.437219 9.227296 19.623604 -0.000179 0.000419 -0.000030 df C 27.894890 8.643745 6.510240 0.000054 -0.000295 -0.000148 df C 32.467539 19.797546 6.952834 0.000882 0.000351 -0.000008 df C 18.730983 14.360062 3.066100 0.000772 -0.000198 0.000189 df C 22.481891 3.961161 7.770076 0.000140 -0.000244 -0.000048 df C 20.241710 3.545679 18.654545 0.000190 0.000190 -0.000183 df C 20.403236 14.598997 23.422246 -0.000261 -0.000218 -0.000113 df H 4.926081 14.697190 5.237539 -0.000234 0.000136 -0.000103 df H 6.931883 17.442652 5.362738 -0.000348 -0.000017 -0.000004 df H 3.991468 17.397413 7.048513 0.000083 -0.000121 0.000007 df H 12.129760 6.419919 8.632206 0.000244 -0.000040 0.000049 df H 14.623851 5.586117 6.491269 -0.000125 0.000029 0.000158 df H 11.523236 6.327905 5.287062 -0.000018 0.000861 -0.000097 df H 4.873025 14.044021 20.717217 0.000267 -0.000091 -0.000051 df H 5.266259 14.723027 17.410675 0.000213 0.000174 0.000196 df H 4.850307 17.265374 19.613675 0.000158 -0.000286 0.000032 df H 14.439327 4.546252 19.310502 -0.000008 -0.000072 -0.000028 df H 11.949060 5.991024 21.093705 0.000108 0.000137 -0.000119 df H 15.017338 7.448665 20.967401 -0.000302 -0.000035 -0.000261 df H 4.711969 25.254169 20.636331 -0.000192 -0.000203 0.000115 df H 2.925231 25.364008 17.751243 -0.000077 -0.000253 0.000055 df H 5.843522 27.071812 17.993310 -0.000191 -0.000204 -0.000290 df H 3.761324 21.366877 8.193620 0.000250 0.000112 0.000229 df H 4.186843 23.457067 5.547725 -0.000284 0.000277 -0.000104 df H 2.707727 24.585896 8.386959 0.000323 0.000135 -0.000136 df H 13.924953 22.309560 1.679524 -0.000196 0.000532 -0.000107 df H 16.685710 20.390660 2.160271 0.000138 -0.000063 0.000036 df H 15.991543 22.927563 4.293325 -0.000096 0.000183 0.000251 df H 16.144495 19.273104 24.168945 0.000234 -0.000169 0.000013 df H 13.735735 17.920934 22.212433 0.000048 -0.000335 -0.000130 df H 12.873887 19.870136 24.856299 -0.000261 0.000088 0.000284 df H 10.965756 27.900732 21.127200 0.000104 0.000325 -0.000247 df H 8.715271 29.833928 19.485884 -0.000023 -0.000021 -0.000242 df H 11.182804 31.289795 21.296641 0.000072 0.000038 0.000351 df H 22.041293 32.815236 17.770545 0.000116 -0.000171 0.000186 df H 24.534478 31.751155 19.802243 -0.000570 -0.000044 0.000047 df H 21.791992 33.272879 21.127500 -0.000224 -0.000327 -0.000272 df H 22.232013 33.064043 5.243729 0.000056 0.000043 -0.000069 df H 23.628049 29.967452 5.451601 -0.000122 0.000001 0.000362 df H 25.048098 32.598335 7.056360 -0.000451 0.000201 -0.000025 df H 9.567053 29.171354 6.396166 0.000638 -0.000045 0.000041 df H 11.740727 31.495668 5.186076 0.000391 -0.000516 0.000403 df H 11.462585 30.994696 8.533960 0.000296 -0.000464 -0.000385 df H 24.059612 21.727088 1.546112 -0.000068 0.000097 0.000293 df H 21.239300 20.079913 2.501704 -0.000256 -0.000002 0.000384 df H 24.106310 19.693402 4.262088 -0.000116 0.000528 0.000250 df H 30.275774 29.499066 5.906491 0.000265 -0.000049 0.000393 df H 31.957780 30.125607 8.786276 -0.000359 -0.000003 -0.000304 df H 28.646637 30.801427 8.588162 0.000679 -0.000277 0.000098 df H 32.368074 29.390029 18.027924 -0.000642 -0.000216 0.000081 df H 32.415497 26.004890 18.240534 -0.000164 0.000195 -0.000035 df H 31.380327 27.857717 20.892453 0.000176 0.000147 -0.000085 df H 20.586336 20.946504 24.390861 -0.000219 -0.000315 0.000232 df H 20.491250 23.585201 22.266602 0.000076 0.000171 -0.000297 df H 22.658086 23.594822 24.875105 0.000336 0.000669 0.000034 df H 33.672947 22.113394 19.393075 0.000360 -0.000256 -0.000085 df H 33.492085 19.302327 21.258477 -0.000187 0.000202 -0.000141 df H 30.802977 21.368394 21.050796 0.000302 -0.000236 -0.000002 df H 29.439569 9.280110 17.813009 0.000430 0.000015 -0.000106 df H 27.170288 7.586056 19.684088 -0.000059 -0.000231 0.000053 df H 29.793025 9.149945 21.190337 -0.000211 0.000148 -0.000001 df H 27.667219 6.676066 7.121935 0.000224 -0.000051 -0.000080 df H 29.604345 8.802163 5.348246 -0.000104 -0.000329 -0.000056 df H 26.231943 9.242373 5.432554 0.000200 -0.000062 0.000135 df H 32.581050 21.854992 6.730721 -0.000232 -0.000263 0.000027 df H 33.566084 18.845014 5.475942 -0.000687 -0.000281 -0.000020 df H 33.150889 19.252204 8.827268 -0.000128 0.000264 -0.000010 df H 18.605536 12.816989 1.683549 -0.000411 -0.000680 -0.000503 df H 18.924808 16.175752 2.081465 0.000193 0.000218 0.000014 df H 17.034535 14.387041 4.250219 -0.000015 0.000083 0.000430 df H 22.435691 3.959443 5.699271 0.000019 -0.000104 0.000394 df H 22.062808 2.061795 8.485406 0.000026 0.000269 -0.000424 df H 24.334510 4.575375 8.443465 -0.000596 -0.000046 -0.000046 df H 20.243595 3.576579 20.726836 0.000063 0.000144 0.000068 df H 21.308774 1.902468 17.972347 0.000500 -0.000246 0.000153 df H 18.303081 3.482791 17.941797 0.000137 0.000145 -0.000133 df H 22.140957 14.880188 22.335281 0.000101 -0.000230 0.000010 df H 20.757446 13.289921 24.991618 0.000327 0.000022 0.000216 df H 19.740468 16.419092 24.160552 -0.000186 0.000042 -0.000073 df binding energy -20.8261534Ha -566.70871eV -13068.870kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.0382386Ha Electrostatic = -2.0546894Ha Exchange-correlation = 7.3519472Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3910949Ha ===================== Total DFT-D energy = -18979.0085634Ha Total Energy Binding E Time Iter Ef -18979.008563Ha -20.8261534Ha 134.4m 15 Df binding energy extrapolated to T=0K -20.8261534 Ha -566.70871 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 144 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.896473 11.187206 9.369197 2 S 7.634510 11.883394 11.336943 3 Au 8.396226 9.847410 4.639630 4 S 7.058906 10.146510 2.625919 5 Au 9.540424 12.847077 7.021337 6 Au 11.555271 14.094012 8.594268 7 Au 7.242187 13.399552 5.435824 8 Au 7.762313 8.191290 6.981059 9 Au 5.695280 9.320754 8.575037 10 Au 8.455603 5.939531 5.395874 11 Au 12.342345 11.912377 7.039498 12 Au 14.474906 10.746353 8.272625 13 Au 11.641509 14.233765 5.783156 14 Au 14.310110 10.696944 5.458053 15 Au 7.185302 11.086747 7.004435 16 S 4.801177 8.266859 10.534944 17 S 15.418361 10.006754 3.448525 18 Au 12.704762 8.968249 7.031314 19 Au 11.597830 10.325204 9.390300 20 S 12.779331 11.009482 11.417397 21 Au 10.694060 11.502344 4.672801 22 S 11.626736 12.559550 2.687017 23 Au 12.755661 6.610916 8.590929 24 S 11.314637 16.499125 4.934734 25 S 11.115750 15.299950 10.617758 26 Au 10.486694 7.012063 6.996235 27 S 14.012333 6.382594 10.620705 28 Au 12.861920 6.476253 5.773101 29 S 14.984025 5.593034 4.960675 30 S 16.629815 9.966309 9.105029 31 Au 8.392985 5.756903 8.209923 32 S 6.664803 4.246865 9.022572 33 S 7.345359 5.327365 3.357516 34 S 7.318407 14.624442 3.378666 35 Au 9.490749 8.424114 9.349589 36 S 9.448232 7.035498 11.356472 37 Au 10.991774 8.682966 4.643562 38 S 11.429727 7.371729 2.630415 39 Au 7.113689 13.524379 8.241559 40 Au 5.521575 9.324115 5.756190 41 S 3.747468 7.895732 4.905169 42 S 6.698486 15.760131 9.120905 43 Au 5.731689 6.255028 9.792383 44 Au 5.542734 6.615085 4.112298 45 Au 8.902327 15.533368 9.888384 46 Au 9.313752 15.571428 4.149946 47 Au 15.320554 8.187185 9.898457 48 Au 15.212072 7.794758 4.189648 49 Au 11.030353 5.342128 3.761091 50 S 10.576682 3.224996 4.710326 51 Au 11.059498 3.490402 6.996989 52 Au 10.480934 5.237483 10.236638 53 S 11.584982 3.380751 9.284650 54 Au 13.594310 13.229247 3.804487 55 S 15.631909 13.903827 4.788033 56 Au 15.116314 14.163993 7.067400 57 Au 13.837195 12.790712 10.300228 58 S 14.898329 14.678606 9.349073 59 Au 5.466542 11.484650 3.738929 60 S 3.823480 12.900801 4.671079 61 Au 3.769726 12.335720 6.946739 62 Au 5.570548 11.906513 10.188013 63 S 3.411060 11.910256 9.226538 64 Au 10.016199 9.994185 7.009021 65 C 2.966078 8.603148 3.398304 66 C 6.841079 3.571295 3.572860 67 C 2.992204 8.136540 10.231193 68 C 7.204402 3.360025 10.537792 69 C 2.556050 13.422888 9.826503 70 C 2.195831 12.336148 4.030028 71 C 8.028321 11.351680 1.639468 72 C 7.548216 10.355557 12.354298 73 C 5.657340 15.702092 10.633281 74 C 11.900123 16.945761 10.386991 75 C 12.308485 16.794408 3.418777 76 C 6.032607 15.925625 3.531762 77 C 12.153261 11.122401 1.671240 78 C 15.953959 15.623662 4.219770 79 C 16.631926 14.670760 9.961525 80 C 11.491524 11.860388 12.411394 81 C 17.158675 10.893405 10.599653 82 C 15.048328 4.882875 10.384364 83 C 14.761340 4.574073 3.445071 84 C 17.181082 10.476410 3.679282 85 C 9.912009 7.599018 1.622510 86 C 11.896904 2.096156 4.111747 87 C 10.711451 1.876293 9.871560 88 C 10.796928 7.725457 12.394519 89 H 2.606770 7.777418 2.771586 90 H 3.668195 9.230254 2.837839 91 H 2.112194 9.206314 3.729912 92 H 6.418793 3.397275 4.567967 93 H 7.738609 2.956046 3.435031 94 H 6.097834 3.348583 2.797793 95 H 2.578694 7.431776 10.963079 96 H 2.786784 7.791091 9.213333 97 H 2.566672 9.136442 10.379110 98 H 7.640963 2.405773 10.218678 99 H 6.323170 3.170313 11.162308 100 H 7.946833 3.941664 11.095471 101 H 2.493467 13.363931 10.920276 102 H 1.547965 13.422055 9.393553 103 H 3.092259 14.325786 9.521649 104 H 1.990407 11.306864 4.335877 105 H 2.215582 12.412945 2.935730 106 H 1.432867 13.010296 4.438187 107 H 7.368768 11.805711 0.888766 108 H 8.829697 10.790273 1.143166 109 H 8.462360 12.132744 2.271930 110 H 8.543299 10.198887 12.789655 111 H 7.268638 9.483350 11.754314 112 H 6.812568 10.514823 13.153387 113 H 5.802828 14.764431 11.180033 114 H 4.611923 15.787435 10.311486 115 H 5.917685 16.557847 11.269697 116 H 11.663750 17.365075 9.403767 117 H 12.983087 16.801988 10.478896 118 H 11.531826 17.607249 11.180192 119 H 11.764675 17.496738 2.774862 120 H 12.503425 15.858093 2.884863 121 H 13.254882 17.250296 3.734065 122 H 5.062666 15.436816 3.384705 123 H 6.212925 16.666790 2.744353 124 H 6.065739 16.401687 4.515977 125 H 12.731798 11.497480 0.818167 126 H 11.239354 10.625833 1.323845 127 H 12.756510 10.421300 2.255400 128 H 16.021250 15.610233 3.125580 129 H 16.911329 15.941785 4.649497 130 H 15.159147 16.299413 4.544660 131 H 17.128447 15.552534 9.539966 132 H 17.153542 13.761195 9.652475 133 H 16.605754 14.741669 11.055810 134 H 10.893820 11.084413 12.907088 135 H 10.843503 12.480751 11.782978 136 H 11.990143 12.485842 13.163338 137 H 17.818956 11.701904 10.262374 138 H 17.723248 10.214352 11.249501 139 H 16.300234 11.307667 11.139601 140 H 15.578749 4.910823 9.426238 141 H 14.377897 4.014368 10.416371 142 H 15.765790 4.841942 11.213444 143 H 14.640862 3.532822 3.768766 144 H 15.665944 4.657904 2.830170 145 H 13.881346 4.890853 2.874784 146 H 17.241149 11.565164 3.561744 147 H 17.762407 9.972352 2.897744 148 H 17.542695 10.187828 4.671189 149 H 9.845626 6.782459 0.890896 150 H 10.014577 8.559839 1.101464 151 H 9.014288 7.613294 2.249119 152 H 11.872456 2.095247 3.015925 153 H 11.675135 1.091055 4.490284 154 H 12.877268 2.421184 4.468089 155 H 10.712449 1.892644 10.968169 156 H 11.276118 1.006743 9.510557 157 H 9.685573 1.843014 9.494390 158 H 11.716490 7.874256 11.819322 159 H 10.984367 7.032723 13.224995 160 H 10.446206 8.688609 12.785214 ---------------------------------------------------------------------- Energy is -20.826153384 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.460 4.544 Dihedral: 7 39 9 40 -6.668 -5.496 Dihedral: 40 9 31 10 6.030 5.258 Dihedral: 10 31 23 28 -6.506 -5.341 Dihedral: 28 23 12 14 5.754 4.829 Dihedral: 14 12 6 13 -6.387 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 144 -18979.0085634 -0.0000604 0.001032 0.015457 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617427Ha -20.4350173Ha 1.44E-02 134.5m 1 Ef -18978.610686Ha -20.4282763Ha 1.13E-02 134.5m 2 Ef -18978.618345Ha -20.4359351Ha 2.46E-03 134.5m 3 Ef -18978.617662Ha -20.4352515Ha 1.20E-03 134.6m 4 Ef -18978.617552Ha -20.4351416Ha 8.10E-04 134.6m 5 Ef -18978.617517Ha -20.4351066Ha 5.70E-04 134.7m 6 Ef -18978.617511Ha -20.4351014Ha 9.10E-05 134.7m 7 Ef -18978.617532Ha -20.4351220Ha 3.76E-05 134.8m 8 Ef -18978.617536Ha -20.4351259Ha 1.86E-05 134.8m 9 Ef -18978.617537Ha -20.4351273Ha 1.04E-05 134.9m 10 Ef -18978.617539Ha -20.4351285Ha 5.24E-06 134.9m 11 Ef -18978.617539Ha -20.4351294Ha 2.38E-06 135.0m 12 Ef -18978.617540Ha -20.4351300Ha 1.05E-06 135.0m 13 Ef -18978.617540Ha -20.4351301Ha 6.33E-07 135.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16926Ha -4.606eV Energy of Lowest Unoccupied Molecular Orbital: -0.11355Ha -3.090eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.815385 21.140089 17.710160 0.000159 -0.000274 0.000472 df S 14.426625 22.452697 21.423716 -0.000069 0.000713 -0.000129 df Au 15.865189 18.607175 8.764305 -0.000239 0.000037 -0.000400 df S 13.338624 19.177773 4.959302 0.000459 0.000330 -0.000370 df Au 18.029122 24.275888 13.269001 -0.000317 -0.000024 -0.000227 df Au 21.837961 26.633740 16.241240 0.003175 0.005198 0.000048 df Au 13.684095 25.321527 10.271967 -0.004594 0.004183 -0.000331 df Au 14.663953 15.477418 13.195999 -0.000309 0.000240 0.000331 df Au 10.761934 17.612786 16.204983 -0.005658 0.000043 0.000335 df Au 15.981622 11.220271 10.195047 -0.001247 -0.005711 -0.000242 df Au 23.323519 22.509307 13.301380 0.000119 0.000189 -0.000288 df Au 27.354309 20.309263 15.634769 -0.006322 -0.001328 0.000745 df Au 21.998019 26.898261 10.929685 -0.002831 -0.005923 -0.000561 df Au 27.043830 20.210742 10.315752 0.005366 0.001484 0.000037 df Au 13.581130 20.950730 13.237551 -0.000459 0.000036 -0.000210 df S 9.067542 15.620535 19.908512 0.000774 0.000008 0.000351 df S 29.143534 18.913686 6.513815 -0.000565 -0.000197 -0.000597 df Au 24.009075 16.949144 13.287444 0.000035 -0.000181 0.000070 df Au 21.916551 19.509475 17.746614 0.000254 -0.000167 0.000065 df S 24.143880 20.806583 21.576920 -0.000106 0.000257 0.000328 df Au 20.205402 21.736208 8.829253 0.000076 0.000111 0.000095 df S 21.972799 23.728492 5.079406 -0.000009 -0.000278 -0.000329 df Au 24.101294 12.491756 16.238132 0.003070 -0.004906 -0.000078 df S 21.384206 31.177922 9.319211 0.000429 0.000297 -0.000879 df S 21.009833 28.917103 20.064185 0.000063 -0.000781 0.000015 df Au 19.814773 13.254357 13.218865 -0.000003 -0.000662 0.000067 df S 26.480400 12.056090 20.072215 -0.000042 0.000109 0.000397 df Au 24.305150 12.238571 10.910468 -0.003669 0.005796 -0.000494 df S 28.314834 10.571068 9.368697 -0.000219 0.000294 0.000374 df S 31.425055 18.833154 17.212245 0.000377 0.000661 0.000549 df Au 15.863689 10.877708 15.513164 0.001755 0.006983 0.000366 df S 12.596774 8.023878 17.053045 0.000250 -0.000613 0.000529 df S 13.881643 10.059750 6.345658 0.000098 0.000564 -0.000223 df S 13.824948 27.639993 6.384102 -0.000027 -0.000450 -0.000124 df Au 17.934288 15.918374 17.665296 -0.000055 0.000152 -0.000680 df S 17.857601 13.295855 21.461099 -0.000751 -0.000491 0.000088 df Au 20.770955 16.408614 8.774961 0.000282 -0.000428 0.000085 df S 21.595180 13.928302 4.968163 -0.000283 -0.000076 -0.000404 df Au 13.444363 25.558003 15.574814 0.004750 -0.004287 0.000291 df Au 10.434856 17.621130 10.877697 0.006597 0.000361 -0.000305 df S 7.082227 14.918998 9.265343 -0.000230 -0.000369 0.000172 df S 12.658244 29.782384 17.241816 -0.000364 0.000355 0.000508 df Au 10.830831 11.820205 18.502462 -0.000048 0.000115 0.000117 df Au 10.475404 12.497301 7.769332 -0.000025 -0.000056 -0.000224 df Au 16.824572 29.354836 18.689089 -0.000082 0.000339 -0.000042 df Au 17.599140 29.426438 7.840232 0.000400 0.000255 0.000066 df Au 28.951422 15.468028 18.706377 0.000010 -0.000124 0.000214 df Au 28.748349 14.733635 7.914293 0.000018 -0.000484 0.000112 df Au 20.843008 10.094195 7.109200 0.000122 0.000484 -0.000156 df S 19.989357 6.093469 8.901017 0.000008 -0.000313 -0.000189 df Au 20.898637 6.593827 13.223445 0.000022 0.000150 -0.000038 df Au 19.808340 9.897443 19.344629 0.000118 0.000180 0.000142 df S 21.891923 6.384416 17.547228 -0.000234 -0.000132 0.000314 df Au 25.691422 24.995209 7.193276 0.000386 -0.000052 0.000332 df S 29.544622 26.276688 9.050557 0.000012 -0.000308 0.000129 df Au 28.566307 26.766861 13.355929 -0.000112 0.000137 0.000225 df Au 26.148561 24.170793 19.460237 -0.000291 -0.000508 0.000494 df S 28.154494 27.735991 17.667152 -0.000339 0.000310 -0.000857 df Au 10.332618 21.703106 7.073216 0.000052 -0.000066 0.000413 df S 7.226306 24.379336 8.829507 0.000500 0.000185 0.000400 df Au 7.122976 23.310774 13.129698 -0.000084 -0.000142 -0.000108 df Au 10.527879 22.500207 19.249420 -0.000255 -0.000499 -0.000453 df S 6.443516 22.505961 17.438534 0.000330 -0.000357 -0.000177 df Au 18.927217 18.885015 13.242888 0.000062 -0.000134 -0.000127 df C 5.609809 16.257469 6.415755 -0.000187 0.000020 -0.000124 df C 12.929067 6.741847 6.754225 -0.000096 -0.000610 -0.000041 df C 5.650199 15.376084 19.327261 -0.000641 -0.000079 0.000132 df C 13.615385 6.356474 19.920530 -0.000165 0.000081 -0.000451 df C 4.835075 25.371969 18.566775 -0.000337 0.000347 0.000164 df C 4.151760 23.307361 7.620689 -0.000456 -0.000106 -0.000248 df C 15.170875 21.460216 3.099465 -0.000344 -0.000355 0.000179 df C 14.262083 19.560054 23.342590 -0.000030 -0.000612 0.000468 df C 10.694395 29.669206 20.101029 0.000297 0.000415 -0.000518 df C 22.491419 32.027928 19.626121 0.000194 0.000534 0.000070 df C 23.259458 31.733215 6.454220 -0.000692 -0.000153 0.000653 df C 11.394294 30.098453 6.676162 -0.000390 0.000300 -0.000038 df C 22.967787 21.015541 3.164054 -0.000065 0.000160 -0.000091 df C 30.141703 29.527478 7.976387 0.000291 0.000667 -0.000209 df C 31.429872 27.718913 18.821657 0.000104 -0.000010 0.000170 df C 21.711535 22.423165 23.451326 0.000437 -0.000233 0.000023 df C 32.420200 20.582988 20.036557 -0.000158 -0.000281 -0.000817 df C 28.436703 9.220567 19.622452 -0.000107 0.000098 -0.000119 df C 27.891849 8.649869 6.502722 -0.000002 -0.000289 -0.000095 df C 32.474415 19.801147 6.956906 0.000902 0.000286 0.000094 df C 18.723461 14.356367 3.066729 0.000383 -0.000272 -0.000015 df C 22.486091 3.964163 7.771892 -0.000241 0.000075 0.000056 df C 20.232775 3.545980 18.652864 0.000284 0.000371 -0.000301 df C 20.412268 14.601324 23.419859 0.000281 0.000208 0.000300 df H 4.941537 14.695541 5.228392 -0.000078 0.000164 0.000076 df H 6.936290 17.447776 5.362803 -0.000425 -0.000068 0.000048 df H 3.990256 17.390594 7.038490 0.000127 -0.000167 -0.000042 df H 12.128925 6.413678 8.634213 0.000173 -0.000060 0.000112 df H 14.625700 5.578356 6.495357 0.000022 -0.000139 0.000064 df H 11.525973 6.317366 5.288703 -0.000073 0.000728 -0.000152 df H 4.866729 14.047303 20.712425 0.000341 -0.000170 0.000047 df H 5.263653 14.720275 17.403972 0.000135 0.000137 0.000041 df H 4.848795 17.268017 19.602421 0.000169 -0.000061 0.000042 df H 14.435383 4.548942 19.322994 0.000008 -0.000101 -0.000036 df H 11.950635 6.006340 21.103373 0.000131 0.000184 -0.000206 df H 15.022737 7.455803 20.967941 -0.000324 -0.000073 -0.000331 df H 4.721225 25.267859 20.634353 -0.000153 -0.000168 0.000134 df H 2.928501 25.372131 17.751899 -0.000110 -0.000209 0.000019 df H 5.850320 27.075018 17.983669 -0.000196 -0.000086 -0.000278 df H 3.763343 21.363762 8.203412 0.000212 0.000113 0.000125 df H 4.187421 23.444541 5.552155 -0.000328 0.000167 -0.000125 df H 2.709909 24.583192 8.388912 0.000344 0.000158 -0.000081 df H 13.925182 22.321845 1.682931 -0.000088 0.000521 -0.000044 df H 16.684720 20.400739 2.159186 0.000117 -0.000051 0.000036 df H 15.991885 22.932743 4.297310 -0.000163 0.000062 0.000100 df H 16.141281 19.261319 24.164917 -0.000039 -0.000199 -0.000101 df H 13.734463 17.915988 22.204001 0.000210 -0.000090 -0.000058 df H 12.871511 19.861230 24.851419 -0.000124 0.000172 0.000158 df H 10.965368 27.893800 21.128553 -0.000028 0.000427 -0.000330 df H 8.717721 29.834614 19.496510 -0.000122 -0.000162 -0.000252 df H 11.192221 31.281027 21.308335 0.000148 -0.000001 0.000366 df H 22.041691 32.822660 17.769776 0.000162 -0.000103 0.000189 df H 24.538288 31.754296 19.795144 -0.000500 -0.000103 0.000035 df H 21.799433 33.277544 21.127537 -0.000253 -0.000244 -0.000241 df H 22.226900 33.053520 5.234623 0.000041 -0.000040 0.000016 df H 23.634146 29.963482 5.448746 -0.000113 0.000117 0.000377 df H 25.045137 32.602090 7.048108 -0.000442 0.000198 0.000036 df H 9.562241 29.170248 6.402101 0.000484 -0.000257 -0.000076 df H 11.729430 31.497098 5.184150 0.000367 -0.000370 0.000247 df H 11.460053 31.002084 8.534812 0.000325 -0.000299 -0.000185 df H 24.060291 21.722887 1.549593 0.000007 0.000191 -0.000002 df H 21.242441 20.072995 2.506010 -0.000445 -0.000175 0.000217 df H 24.108647 19.690608 4.268774 0.000004 0.000333 0.000473 df H 30.263710 29.504090 5.907974 0.000206 -0.000068 0.000234 df H 31.950963 30.130916 8.786592 -0.000390 -0.000094 -0.000170 df H 28.638853 30.801458 8.595156 0.000658 -0.000208 0.000166 df H 32.367953 29.386747 18.027636 -0.000598 -0.000228 0.000042 df H 32.415770 26.002265 18.231354 -0.000156 0.000241 -0.000060 df H 31.385715 27.846949 20.890437 0.000265 0.000129 0.000054 df H 20.578300 20.960554 24.387680 -0.000101 -0.000091 0.000044 df H 20.489679 23.593239 22.260863 0.000223 -0.000139 -0.000082 df H 22.653800 23.604747 24.871854 0.000237 0.000551 -0.000007 df H 33.676032 22.106724 19.404062 0.000428 -0.000184 0.000058 df H 33.480684 19.300220 21.270786 -0.000063 0.000300 -0.000116 df H 30.798619 21.374640 21.051124 0.000378 -0.000149 -0.000012 df H 29.435746 9.275762 17.811034 0.000229 0.000059 0.000100 df H 27.171721 7.578684 19.683327 0.000185 -0.000135 0.000038 df H 29.793542 9.143171 21.187757 -0.000342 0.000145 -0.000057 df H 27.671553 6.679881 7.110421 0.000254 -0.000119 -0.000065 df H 29.598806 8.816514 5.338183 -0.000092 -0.000266 0.000012 df H 26.225221 9.247159 5.429991 0.000198 -0.000004 0.000134 df H 32.587262 21.859361 6.737696 -0.000231 -0.000133 -0.000098 df H 33.574389 18.853197 5.478001 -0.000671 -0.000215 -0.000084 df H 33.157010 19.251148 8.830778 -0.000042 0.000184 0.000129 df H 18.600156 12.812247 1.686015 -0.000284 -0.000641 -0.000330 df H 18.912938 16.173113 2.083055 0.000151 0.000283 0.000058 df H 17.030279 14.381525 4.254395 0.000210 0.000137 0.000355 df H 22.442405 3.958914 5.700152 0.000086 -0.000147 0.000091 df H 22.068882 2.064622 8.489853 -0.000058 0.000098 -0.000311 df H 24.338425 4.580989 8.446031 -0.000389 0.000033 0.000039 df H 20.235215 3.573188 20.725376 0.000158 0.000057 0.000112 df H 21.295554 1.900227 17.970811 0.000457 -0.000189 0.000262 df H 18.293966 3.487756 17.938836 -0.000001 0.000087 -0.000222 df H 22.145836 14.881101 22.327211 -0.000078 -0.000288 0.000033 df H 20.767942 13.289692 24.986333 0.000243 -0.000017 0.000095 df H 19.750950 16.420906 24.159208 -0.000142 -0.000070 -0.000142 df binding energy -20.8262118Ha -566.71030eV -13068.906kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.0432624Ha Electrostatic = -2.0487612Ha Exchange-correlation = 7.3509712Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3910817Ha ===================== Total DFT-D energy = -18979.0086219Ha Total Energy Binding E Time Iter Ef -18979.008622Ha -20.8262118Ha 135.3m 15 Df binding energy extrapolated to T=0K -20.8262118 Ha -566.71030 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 145 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.898318 11.186853 9.371813 2 S 7.634241 11.881456 11.336942 3 Au 8.395496 9.846493 4.637870 4 S 7.058496 10.148440 2.624350 5 Au 9.540600 12.846247 7.021653 6 Au 11.556151 14.093968 8.594494 7 Au 7.241311 13.399575 5.435691 8 Au 7.759830 8.190297 6.983022 9 Au 5.694970 9.320285 8.575308 10 Au 8.457110 5.937512 5.394986 11 Au 12.342275 11.911412 7.038787 12 Au 14.475277 10.747199 8.273563 13 Au 11.640851 14.233947 5.783740 14 Au 14.310979 10.695064 5.458861 15 Au 7.186824 11.086649 7.005010 16 S 4.798336 8.266031 10.535131 17 S 15.422094 10.008692 3.446962 18 Au 12.705055 8.969101 7.031412 19 Au 11.597740 10.323969 9.391104 20 S 12.776391 11.010370 11.418014 21 Au 10.692238 11.502306 4.672240 22 S 11.627504 12.556577 2.687906 23 Au 12.753855 6.610353 8.592850 24 S 11.316034 16.498646 4.931514 25 S 11.117925 15.302272 10.617509 26 Au 10.485526 7.013904 6.995122 27 S 14.012824 6.379808 10.621759 28 Au 12.861731 6.476373 5.773571 29 S 14.983565 5.593968 4.957701 30 S 16.629423 9.966076 9.108328 31 Au 8.394702 5.756235 8.209213 32 S 6.665926 4.246053 9.024083 33 S 7.345849 5.323391 3.357977 34 S 7.315848 14.626454 3.378322 35 Au 9.490417 8.423641 9.348072 36 S 9.449835 7.035863 11.356725 37 Au 10.991516 8.683065 4.643509 38 S 11.427677 7.370540 2.629039 39 Au 7.114450 13.524713 8.241837 40 Au 5.521888 9.324700 5.756229 41 S 3.747753 7.894794 4.903009 42 S 6.698454 15.760159 9.123976 43 Au 5.731429 6.254983 9.791081 44 Au 5.543345 6.613287 4.111354 45 Au 8.903180 15.533910 9.889840 46 Au 9.313064 15.571800 4.148872 47 Au 15.320433 8.185328 9.898988 48 Au 15.212971 7.796704 4.188063 49 Au 11.029645 5.341618 3.762027 50 S 10.577912 3.224525 4.710215 51 Au 11.059082 3.489303 6.997546 52 Au 10.482122 5.237501 10.236737 53 S 11.584707 3.378487 9.285593 54 Au 13.595315 13.226895 3.806517 55 S 15.634340 13.905024 4.789348 56 Au 15.116639 14.164413 7.067653 57 Au 13.837222 12.790633 10.297914 58 S 14.898716 14.677254 9.349054 59 Au 5.467786 11.484789 3.742985 60 S 3.823997 12.900989 4.672374 61 Au 3.769317 12.335531 6.947937 62 Au 5.571114 11.906597 10.186354 63 S 3.409762 11.909641 9.228075 64 Au 10.015852 9.993520 7.007834 65 C 2.968583 8.603082 3.395071 66 C 6.841768 3.567632 3.574182 67 C 2.989957 8.136673 10.227546 68 C 7.204951 3.363701 10.541491 69 C 2.558612 13.426268 9.825114 70 C 2.197017 12.333724 4.032695 71 C 8.028081 11.356257 1.640166 72 C 7.547170 10.350735 12.352366 73 C 5.659230 15.700268 10.637006 74 C 11.901946 16.948450 10.385696 75 C 12.308375 16.792494 3.415426 76 C 6.029601 15.927416 3.532873 77 C 12.154030 11.120945 1.674345 78 C 15.950302 15.625269 4.220922 79 C 16.631972 14.668217 9.959992 80 C 11.489249 11.865828 12.409907 81 C 17.156031 10.892048 10.602890 82 C 15.048055 4.879314 10.383754 83 C 14.759731 4.577313 3.441092 84 C 17.184720 10.478316 3.681436 85 C 9.908029 7.597062 1.622843 86 C 11.899127 2.097744 4.112708 87 C 10.706723 1.876452 9.870670 88 C 10.801707 7.726688 12.393256 89 H 2.614949 7.776545 2.766746 90 H 3.670527 9.232966 2.837873 91 H 2.111552 9.202706 3.724608 92 H 6.418351 3.393972 4.569029 93 H 7.739587 2.951939 3.437195 94 H 6.099282 3.343006 2.798661 95 H 2.575362 7.433512 10.960543 96 H 2.785405 7.789634 9.209785 97 H 2.565872 9.137841 10.373155 98 H 7.638876 2.407196 10.225288 99 H 6.324003 3.178418 11.167424 100 H 7.949690 3.945441 11.095756 101 H 2.498365 13.371175 10.919229 102 H 1.549696 13.426353 9.393901 103 H 3.095856 14.327483 9.516548 104 H 1.991475 11.305216 4.341058 105 H 2.215888 12.406317 2.938074 106 H 1.434022 13.008865 4.439221 107 H 7.368889 11.812212 0.890569 108 H 8.829174 10.795606 1.142592 109 H 8.462541 12.135485 2.274038 110 H 8.541598 10.192651 12.787524 111 H 7.267965 9.480732 11.749852 112 H 6.811310 10.510110 13.150805 113 H 5.802623 14.760763 11.180749 114 H 4.613219 15.787798 10.317109 115 H 5.922668 16.553207 11.275885 116 H 11.663960 17.369004 9.403360 117 H 12.985103 16.803650 10.475139 118 H 11.535763 17.609718 11.180211 119 H 11.761969 17.491169 2.770043 120 H 12.506652 15.855992 2.883352 121 H 13.253316 17.252283 3.729698 122 H 5.060120 15.436230 3.387846 123 H 6.206947 16.667546 2.743334 124 H 6.064399 16.405596 4.516428 125 H 12.732158 11.495257 0.820009 126 H 11.241015 10.622172 1.326123 127 H 12.757747 10.419821 2.258938 128 H 16.014866 15.612892 3.126365 129 H 16.907722 15.944594 4.649664 130 H 15.155028 16.299429 4.548361 131 H 17.128383 15.550797 9.539814 132 H 17.153687 13.759806 9.647617 133 H 16.608605 14.735971 11.054743 134 H 10.889567 11.091847 12.905405 135 H 10.842671 12.485005 11.779942 136 H 11.987875 12.491094 13.161618 137 H 17.820589 11.698375 10.268187 138 H 17.717215 10.213237 11.256015 139 H 16.297927 11.310973 11.139775 140 H 15.576726 4.908522 9.425193 141 H 14.378655 4.010467 10.415968 142 H 15.766064 4.838358 11.212078 143 H 14.643155 3.534841 3.762673 144 H 15.663014 4.665498 2.824845 145 H 13.877789 4.893386 2.873427 146 H 17.244437 11.567476 3.565435 147 H 17.766801 9.976682 2.898833 148 H 17.545934 10.187269 4.673047 149 H 9.842779 6.779949 0.892201 150 H 10.008296 8.558443 1.102305 151 H 9.012036 7.610375 2.251329 152 H 11.876009 2.094967 3.016391 153 H 11.678349 1.092551 4.492637 154 H 12.879340 2.424155 4.469447 155 H 10.708015 1.890850 10.967396 156 H 11.269122 1.005557 9.509744 157 H 9.680750 1.845641 9.492823 158 H 11.719072 7.874739 11.815051 159 H 10.989922 7.032602 13.222198 160 H 10.451753 8.689569 12.784502 ---------------------------------------------------------------------- Energy is -20.826211827 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.471 4.544 Dihedral: 7 39 9 40 -6.633 -5.496 Dihedral: 40 9 31 10 5.987 5.258 Dihedral: 10 31 23 28 -6.471 -5.341 Dihedral: 28 23 12 14 5.746 4.829 Dihedral: 14 12 6 13 -6.395 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 145 -18979.0086219 -0.0000584 0.001420 0.014435 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617505Ha -20.4350950Ha 1.44E-02 135.4m 1 Ef -18978.610770Ha -20.4283602Ha 1.13E-02 135.4m 2 Ef -18978.618436Ha -20.4360256Ha 2.46E-03 135.5m 3 Ef -18978.617748Ha -20.4353379Ha 1.21E-03 135.5m 4 Ef -18978.617637Ha -20.4352268Ha 8.16E-04 135.6m 5 Ef -18978.617600Ha -20.4351903Ha 5.71E-04 135.6m 6 Ef -18978.617594Ha -20.4351841Ha 9.10E-05 135.7m 7 Ef -18978.617615Ha -20.4352047Ha 3.76E-05 135.7m 8 Ef -18978.617619Ha -20.4352087Ha 1.86E-05 135.8m 9 Ef -18978.617620Ha -20.4352102Ha 1.04E-05 135.8m 10 Ef -18978.617621Ha -20.4352113Ha 5.51E-06 135.9m 11 Ef -18978.617622Ha -20.4352122Ha 2.43E-06 135.9m 12 Ef -18978.617623Ha -20.4352128Ha 1.07E-06 136.0m 13 Ef -18978.617623Ha -20.4352129Ha 6.48E-07 136.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16924Ha -4.605eV Energy of Lowest Unoccupied Molecular Orbital: -0.11358Ha -3.091eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.817625 21.139621 17.713757 0.000189 -0.000217 0.000711 df S 14.425128 22.446800 21.424077 -0.000181 0.000637 -0.000267 df Au 15.864678 18.606609 8.761462 -0.000126 0.000067 -0.000505 df S 13.337733 19.182690 4.956830 0.000207 0.000149 -0.000300 df Au 18.029899 24.273880 13.269961 -0.000264 -0.000069 -0.000229 df Au 21.838777 26.634478 16.241438 0.003179 0.005194 0.000091 df Au 13.682487 25.321667 10.271662 -0.004671 0.004102 -0.000329 df Au 14.659969 15.475538 13.199179 -0.000464 0.000256 0.000527 df Au 10.760788 17.611863 16.205613 -0.005619 0.000027 0.000294 df Au 15.983763 11.216804 10.193856 -0.001173 -0.005816 -0.000388 df Au 23.323406 22.507360 13.300496 0.000132 0.000064 -0.000331 df Au 27.355621 20.310420 15.636218 -0.006266 -0.001279 0.000831 df Au 21.996626 26.898746 10.930255 -0.002882 -0.005829 -0.000519 df Au 27.046191 20.207719 10.316828 0.005249 0.001455 0.000183 df Au 13.583395 20.950826 13.238633 -0.000355 0.000136 -0.000192 df S 9.061350 15.618315 19.908249 0.000385 0.000013 0.000511 df S 29.150855 18.916817 6.512170 -0.000312 -0.000267 -0.000713 df Au 24.009761 16.950876 13.287589 0.000071 0.000081 0.000011 df Au 21.915708 19.507672 17.748189 0.000240 -0.000183 0.000195 df S 24.138036 20.809300 21.577685 -0.000171 -0.000174 0.000278 df Au 20.203047 21.736500 8.828142 0.000051 0.000132 -0.000040 df S 21.975634 23.723019 5.080957 0.000079 -0.000780 -0.000524 df Au 24.099100 12.490127 16.241792 0.003122 -0.005030 0.000218 df S 21.386348 31.176504 9.314044 0.000507 0.000371 -0.000784 df S 21.013239 28.922569 20.062978 0.000143 -0.000601 0.000011 df Au 19.813015 13.257933 13.216780 -0.000199 -0.000525 0.000014 df S 26.482127 12.051203 20.072987 0.000000 0.000160 0.000351 df Au 24.305043 12.238083 10.911014 -0.003677 0.005696 -0.000581 df S 28.314118 10.572313 9.362438 -0.000114 -0.000011 0.000128 df S 31.423796 18.832187 17.217716 0.000311 0.000601 0.000573 df Au 15.866156 10.874617 15.512539 0.001747 0.006918 0.000383 df S 12.598931 8.023149 17.055581 0.000191 -0.000583 0.000468 df S 13.882090 10.052087 6.347191 0.000144 0.000277 -0.000104 df S 13.820694 27.644590 6.383761 -0.000102 -0.000376 -0.000268 df Au 17.934088 15.916763 17.663895 -0.000053 0.000171 -0.000743 df S 17.863068 13.296667 21.462219 -0.000826 -0.000591 0.000015 df Au 20.769441 16.409585 8.774117 0.000194 -0.000256 0.000261 df S 21.590487 13.925792 4.965652 -0.000090 -0.000247 -0.000497 df Au 13.445368 25.558801 15.575890 0.004712 -0.004297 0.000353 df Au 10.434187 17.621830 10.877722 0.006565 0.000406 -0.000360 df S 7.083143 14.917797 9.260871 -0.000340 -0.000493 0.000065 df S 12.658513 29.781880 17.247288 -0.000324 0.000427 0.000435 df Au 10.830074 11.819331 18.500500 0.000052 -0.000040 0.000066 df Au 10.476280 12.494018 7.767852 -0.000086 0.000001 -0.000221 df Au 16.826042 29.355840 18.691695 -0.000130 0.000297 -0.000012 df Au 17.597391 29.427285 7.837864 0.000304 0.000202 0.000023 df Au 28.951812 15.464868 18.707059 0.000067 -0.000036 0.000142 df Au 28.750179 14.737313 7.911024 0.000022 -0.000291 0.000041 df Au 20.840993 10.092521 7.110822 0.000048 0.000249 0.000001 df S 19.992237 6.092652 8.900836 0.000151 -0.000223 -0.000274 df Au 20.898132 6.590895 13.224168 -0.000028 0.000120 -0.000066 df Au 19.811024 9.896928 19.344787 0.000070 0.000209 0.000142 df S 21.891286 6.379970 17.548228 -0.000047 -0.000144 0.000295 df Au 25.693914 24.990442 7.196269 0.000177 -0.000137 0.000219 df S 29.549185 26.279937 9.052862 0.000505 0.000111 0.000313 df Au 28.567782 26.768111 13.356190 -0.000108 0.000147 0.000139 df Au 26.148400 24.172099 19.455722 0.000000 -0.000000 0.000076 df S 28.156399 27.733040 17.668368 -0.000194 -0.000053 -0.000574 df Au 10.335183 21.704683 7.079576 0.000065 -0.000085 0.000639 df S 7.225931 24.379159 8.831064 0.000346 0.000136 0.000159 df Au 7.121498 23.311154 13.131785 -0.000097 -0.000081 -0.000140 df Au 10.528566 22.499807 19.247096 -0.000072 -0.000337 -0.000493 df S 6.440489 22.506005 17.441255 0.000140 -0.000555 -0.000048 df Au 18.926621 18.883547 13.241060 0.000153 -0.000183 -0.000272 df C 5.614599 16.257622 6.409905 -0.000240 0.000121 -0.000166 df C 12.930072 6.736168 6.756476 -0.000038 -0.000043 -0.000017 df C 5.646724 15.376086 19.320753 -0.000240 -0.000129 0.000084 df C 13.616913 6.362704 19.928095 -0.000158 0.000135 -0.000335 df C 4.840402 25.378468 18.564089 -0.000263 0.000152 0.000079 df C 4.153866 23.302401 7.625611 -0.000087 0.000041 -0.000076 df C 15.172078 21.469545 3.100221 -0.000146 0.000105 0.000036 df C 14.260495 19.550967 23.339050 0.000025 -0.000905 0.000617 df C 10.697291 29.665064 20.108919 0.000355 0.000430 -0.000362 df C 22.494261 32.032423 19.623759 -0.000036 0.000261 0.000041 df C 23.260445 31.729820 6.446964 -0.000602 -0.000157 0.000452 df C 11.389509 30.101666 6.677892 -0.000029 0.000090 0.000042 df C 22.969587 21.011794 3.169503 -0.000316 0.000820 0.000501 df C 30.134153 29.530419 7.978632 0.000160 0.000151 -0.000135 df C 31.430759 27.713789 18.818717 -0.000408 0.000011 -0.000002 df C 21.705751 22.433286 23.448809 0.000110 0.000219 0.000212 df C 32.415502 20.581362 20.043522 -0.000329 -0.000496 -0.000903 df C 28.436872 9.214110 19.621626 -0.000045 -0.000208 -0.000171 df C 27.888655 8.655848 6.495367 -0.000025 -0.000190 0.000060 df C 32.479818 19.803916 6.960403 0.000455 0.000092 0.000151 df C 18.714758 14.353940 3.067049 -0.000157 -0.000292 -0.000303 df C 22.491322 3.966591 7.773642 -0.000557 0.000339 0.000103 df C 20.223369 3.545514 18.651662 0.000292 0.000355 -0.000279 df C 20.421323 14.603969 23.417974 0.000614 0.000460 0.000569 df H 4.955972 14.694102 5.219685 0.000034 0.000106 0.000191 df H 6.941459 17.452581 5.362774 -0.000396 -0.000073 0.000072 df H 3.989373 17.384811 7.029107 0.000066 -0.000146 -0.000038 df H 12.128101 6.407897 8.635966 0.000085 -0.000071 0.000157 df H 14.626702 5.571151 6.498105 0.000166 -0.000324 -0.000059 df H 11.527860 6.307028 5.290764 -0.000142 0.000530 -0.000213 df H 4.860007 14.050087 20.707489 0.000339 -0.000270 0.000186 df H 5.261011 14.717754 17.397551 0.000067 0.000070 -0.000132 df H 4.847107 17.270056 19.592795 0.000130 0.000200 0.000097 df H 14.431406 4.550942 19.335138 0.000021 -0.000165 -0.000058 df H 11.952309 6.020686 21.113418 0.000077 0.000199 -0.000242 df H 15.029037 7.462307 20.968937 -0.000264 -0.000046 -0.000348 df H 4.730150 25.281492 20.632178 -0.000108 -0.000103 0.000122 df H 2.932388 25.381152 17.752184 -0.000137 -0.000170 -0.000019 df H 5.857407 27.079040 17.975669 -0.000215 0.000055 -0.000228 df H 3.764641 21.359918 8.211909 0.000137 0.000092 0.000019 df H 4.187786 23.432253 5.556483 -0.000344 0.000043 -0.000154 df H 2.711165 24.579253 8.391272 0.000305 0.000198 0.000012 df H 13.926897 22.334365 1.686036 0.000051 0.000433 0.000056 df H 16.683931 20.409972 2.157353 0.000040 -0.000012 0.000048 df H 15.995123 22.937811 4.300640 -0.000226 -0.000092 -0.000056 df H 16.138786 19.250064 24.161106 -0.000243 -0.000224 -0.000162 df H 13.733221 17.910085 22.197127 0.000324 0.000146 0.000025 df H 12.870016 19.851128 24.847425 0.000012 0.000206 0.000034 df H 10.964859 27.885960 21.130485 -0.000110 0.000459 -0.000389 df H 8.720048 29.836055 19.507224 -0.000167 -0.000225 -0.000253 df H 11.200704 31.272299 21.319821 0.000171 -0.000014 0.000335 df H 22.042176 32.829876 17.768694 0.000155 -0.000009 0.000085 df H 24.542068 31.757738 19.789419 -0.000251 -0.000149 0.000069 df H 21.806129 33.282404 21.127590 -0.000303 -0.000073 -0.000092 df H 22.222060 33.043072 5.225065 -0.000025 -0.000091 0.000068 df H 23.640646 29.959043 5.445542 -0.000119 0.000152 0.000354 df H 25.043088 32.605978 7.040020 -0.000394 0.000215 0.000138 df H 9.557500 29.169920 6.406730 0.000185 -0.000472 -0.000211 df H 11.718734 31.499321 5.182110 0.000329 -0.000122 -0.000019 df H 11.456726 31.009322 8.535715 0.000324 -0.000085 0.000118 df H 24.059846 21.717668 1.551716 0.000068 0.000264 -0.000290 df H 21.245672 20.065330 2.511105 -0.000548 -0.000309 0.000059 df H 24.112469 19.686734 4.273514 0.000115 0.000140 0.000624 df H 30.251869 29.509668 5.909144 0.000140 -0.000055 -0.000056 df H 31.943821 30.136623 8.787554 -0.000217 -0.000150 0.000042 df H 28.629748 30.802205 8.600851 0.000481 -0.000007 0.000240 df H 32.369409 29.382959 18.026766 -0.000476 -0.000132 -0.000052 df H 32.416859 25.998697 18.223344 -0.000115 0.000221 -0.000080 df H 31.391090 27.836341 20.888351 0.000294 0.000083 0.000202 df H 20.570882 20.973465 24.385459 0.000075 0.000168 -0.000127 df H 20.485523 23.600300 22.255923 0.000380 -0.000449 0.000154 df H 22.647652 23.614478 24.868784 0.000086 0.000354 -0.000090 df H 33.678676 22.101018 19.414572 0.000489 -0.000086 0.000157 df H 33.469452 19.298039 21.283070 0.000082 0.000324 -0.000098 df H 30.793429 21.381365 21.051027 0.000373 -0.000038 -0.000033 df H 29.432897 9.272017 17.809471 0.000017 0.000137 0.000270 df H 27.173007 7.572053 19.682047 0.000371 -0.000049 0.000007 df H 29.794421 9.136480 21.186052 -0.000412 0.000147 -0.000060 df H 27.674703 6.683697 7.099463 0.000250 -0.000217 -0.000015 df H 29.593594 8.830246 5.328742 -0.000020 -0.000178 0.000080 df H 26.218445 9.251665 5.427055 0.000135 0.000048 0.000114 df H 32.593506 21.863125 6.743398 -0.000165 0.000105 -0.000237 df H 33.583219 18.860400 5.480489 -0.000514 -0.000170 -0.000196 df H 33.162524 19.250230 8.833856 0.000062 0.000079 0.000292 df H 18.593068 12.809129 1.688572 -0.000156 -0.000444 -0.000063 df H 18.901686 16.170567 2.083378 0.000108 0.000209 0.000111 df H 17.024625 14.378093 4.257487 0.000477 0.000159 0.000207 df H 22.450188 3.959487 5.700905 0.000127 -0.000146 -0.000246 df H 22.075117 2.066718 8.493887 -0.000150 -0.000136 -0.000140 df H 24.343384 4.585387 8.449564 -0.000127 0.000117 0.000152 df H 20.225257 3.570648 20.724116 0.000222 0.000003 0.000085 df H 21.282525 1.897891 17.969890 0.000370 -0.000056 0.000334 df H 18.284988 3.491217 17.935406 -0.000075 0.000009 -0.000279 df H 22.151322 14.883223 22.320575 -0.000246 -0.000316 0.000023 df H 20.778241 13.290861 24.982565 0.000146 -0.000044 0.000006 df H 19.760980 16.423299 24.157871 -0.000104 -0.000136 -0.000189 df binding energy -20.8262730Ha -566.71196eV -13068.945kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.0484046Ha Electrostatic = -2.0426911Ha Exchange-correlation = 7.3499605Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3910601Ha ===================== Total DFT-D energy = -18979.0086830Ha Total Energy Binding E Time Iter Ef -18979.008683Ha -20.8262730Ha 136.2m 15 Df binding energy extrapolated to T=0K -20.8262730 Ha -566.71196 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 146 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.899504 11.186606 9.373717 2 S 7.633449 11.878335 11.337133 3 Au 8.395226 9.846193 4.636366 4 S 7.058024 10.151042 2.623041 5 Au 9.541012 12.845184 7.022161 6 Au 11.556583 14.094359 8.594599 7 Au 7.240460 13.399649 5.435530 8 Au 7.757722 8.189302 6.984705 9 Au 5.694364 9.319797 8.575641 10 Au 8.458243 5.935677 5.394356 11 Au 12.342215 11.910382 7.038319 12 Au 14.475971 10.747811 8.274330 13 Au 11.640113 14.234203 5.784042 14 Au 14.312228 10.693465 5.459430 15 Au 7.188023 11.086699 7.005583 16 S 4.795060 8.264856 10.534992 17 S 15.425968 10.010349 3.446092 18 Au 12.705418 8.970017 7.031489 19 Au 11.597293 10.323016 9.391937 20 S 12.773298 11.011807 11.418419 21 Au 10.690992 11.502461 4.671651 22 S 11.629005 12.553681 2.688727 23 Au 12.752694 6.609490 8.594786 24 S 11.317168 16.497895 4.928780 25 S 11.119727 15.305164 10.616871 26 Au 10.484596 7.015796 6.994019 27 S 14.013738 6.377222 10.622167 28 Au 12.861675 6.476115 5.773860 29 S 14.983186 5.594627 4.954389 30 S 16.628757 9.965564 9.111223 31 Au 8.396008 5.754599 8.208882 32 S 6.667067 4.245668 9.025425 33 S 7.346086 5.319335 3.358789 34 S 7.313596 14.628887 3.378141 35 Au 9.490311 8.422788 9.347331 36 S 9.452729 7.036293 11.357317 37 Au 10.990715 8.683578 4.643063 38 S 11.425194 7.369212 2.627710 39 Au 7.114982 13.525135 8.242406 40 Au 5.521534 9.325071 5.756242 41 S 3.748238 7.894158 4.900642 42 S 6.698597 15.759892 9.126872 43 Au 5.731028 6.254521 9.790043 44 Au 5.543809 6.611550 4.110570 45 Au 8.903958 15.534442 9.891219 46 Au 9.312138 15.572249 4.147619 47 Au 15.320639 8.183656 9.899349 48 Au 15.213939 7.798650 4.186334 49 Au 11.028578 5.340732 3.762885 50 S 10.579436 3.224093 4.710120 51 Au 11.058815 3.487752 6.997928 52 Au 10.483543 5.237229 10.236821 53 S 11.584370 3.376135 9.286122 54 Au 13.596633 13.224372 3.808102 55 S 15.636755 13.906744 4.790569 56 Au 15.117419 14.165075 7.067791 57 Au 13.837138 12.791324 10.295525 58 S 14.899725 14.675693 9.349698 59 Au 5.469143 11.485624 3.746350 60 S 3.823798 12.900895 4.673198 61 Au 3.768534 12.335732 6.949041 62 Au 5.571477 11.906385 10.185125 63 S 3.408160 11.909665 9.229514 64 Au 10.015536 9.992743 7.006867 65 C 2.971118 8.603163 3.391976 66 C 6.842300 3.564626 3.575373 67 C 2.988118 8.136674 10.224102 68 C 7.205760 3.366998 10.545493 69 C 2.561431 13.429707 9.823693 70 C 2.198131 12.331099 4.035300 71 C 8.028718 11.361194 1.640566 72 C 7.546329 10.345926 12.350494 73 C 5.660763 15.698076 10.641182 74 C 11.903450 16.950828 10.384446 75 C 12.308898 16.790698 3.411586 76 C 6.027068 15.929116 3.533788 77 C 12.154982 11.118962 1.677229 78 C 15.946307 15.626825 4.222110 79 C 16.632441 14.665506 9.958436 80 C 11.486189 11.871184 12.408576 81 C 17.153545 10.891188 10.606575 82 C 15.048144 4.875897 10.383317 83 C 14.758041 4.580478 3.437200 84 C 17.187579 10.479781 3.683287 85 C 9.903423 7.595778 1.623013 86 C 11.901895 2.099030 4.113634 87 C 10.701746 1.876205 9.870034 88 C 10.806499 7.728088 12.392258 89 H 2.622587 7.775784 2.762138 90 H 3.673262 9.235508 2.837858 91 H 2.111085 9.199646 3.719643 92 H 6.417915 3.390913 4.569956 93 H 7.740117 2.948126 3.438649 94 H 6.100281 3.337536 2.799752 95 H 2.571805 7.434986 10.957931 96 H 2.784007 7.788300 9.206387 97 H 2.564979 9.138920 10.368061 98 H 7.636771 2.408255 10.231715 99 H 6.324890 3.186010 11.172739 100 H 7.953024 3.948883 11.096283 101 H 2.503087 13.378389 10.918078 102 H 1.551753 13.431127 9.394051 103 H 3.099606 14.329611 9.512315 104 H 1.992162 11.303182 4.345555 105 H 2.216081 12.399814 2.940364 106 H 1.434687 13.006780 4.440470 107 H 7.369797 11.818837 0.892212 108 H 8.828756 10.800492 1.141622 109 H 8.464254 12.138167 2.275801 110 H 8.540278 10.186695 12.785507 111 H 7.267308 9.477609 11.746214 112 H 6.810519 10.504765 13.148691 113 H 5.802354 14.756615 11.181771 114 H 4.614451 15.788560 10.322778 115 H 5.927157 16.548588 11.281963 116 H 11.664217 17.372822 9.402788 117 H 12.987103 16.805471 10.472109 118 H 11.539306 17.612290 11.180239 119 H 11.759407 17.485641 2.764985 120 H 12.510091 15.853643 2.881657 121 H 13.252232 17.254341 3.725418 122 H 5.057611 15.436057 3.390296 123 H 6.201287 16.668723 2.742255 124 H 6.062638 16.409427 4.516906 125 H 12.731922 11.492495 0.821133 126 H 11.242726 10.618115 1.328819 127 H 12.759769 10.417771 2.261446 128 H 16.008600 15.615844 3.126985 129 H 16.903942 15.947614 4.650173 130 H 15.150210 16.299825 4.551374 131 H 17.129154 15.548793 9.539354 132 H 17.154263 13.757918 9.643379 133 H 16.611449 14.730357 11.053639 134 H 10.885642 11.098680 12.904229 135 H 10.840472 12.488741 11.777327 136 H 11.984621 12.496244 13.159994 137 H 17.821988 11.695355 10.273749 138 H 17.711271 10.212082 11.262516 139 H 16.295181 11.314531 11.139724 140 H 15.575218 4.906540 9.424366 141 H 14.379336 4.006958 10.415291 142 H 15.766528 4.834817 11.211176 143 H 14.644822 3.536860 3.756874 144 H 15.660255 4.672765 2.819849 145 H 13.874204 4.895770 2.871874 146 H 17.247741 11.569467 3.568452 147 H 17.771474 9.980494 2.900150 148 H 17.548852 10.186783 4.674675 149 H 9.839028 6.778299 0.893554 150 H 10.002342 8.557095 1.102476 151 H 9.009043 7.608559 2.252965 152 H 11.880128 2.095270 3.016789 153 H 11.681649 1.093660 4.494771 154 H 12.881964 2.426482 4.471317 155 H 10.702745 1.889506 10.966730 156 H 11.262227 1.004321 9.509256 157 H 9.675999 1.847472 9.491008 158 H 11.721975 7.875862 11.811540 159 H 10.995372 7.033221 13.220204 160 H 10.457060 8.690836 12.783795 ---------------------------------------------------------------------- Energy is -20.826272987 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.474 4.544 Dihedral: 7 39 9 40 -6.608 -5.496 Dihedral: 40 9 31 10 5.966 5.258 Dihedral: 10 31 23 28 -6.458 -5.341 Dihedral: 28 23 12 14 5.732 4.829 Dihedral: 14 12 6 13 -6.396 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 146 -18979.0086830 -0.0000612 0.001456 0.013229 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617568Ha -20.4351575Ha 1.44E-02 136.3m 1 Ef -18978.610855Ha -20.4284450Ha 1.13E-02 136.4m 2 Ef -18978.618517Ha -20.4361072Ha 2.47E-03 136.4m 3 Ef -18978.617829Ha -20.4354194Ha 1.21E-03 136.5m 4 Ef -18978.617717Ha -20.4353072Ha 8.20E-04 136.5m 5 Ef -18978.617680Ha -20.4352698Ha 5.71E-04 136.6m 6 Ef -18978.617673Ha -20.4352634Ha 9.11E-05 136.6m 7 Ef -18978.617694Ha -20.4352842Ha 3.75E-05 136.7m 8 Ef -18978.617698Ha -20.4352882Ha 1.87E-05 136.7m 9 Ef -18978.617700Ha -20.4352897Ha 1.04E-05 136.8m 10 Ef -18978.617701Ha -20.4352907Ha 5.63E-06 136.8m 11 Ef -18978.617702Ha -20.4352917Ha 2.45E-06 136.9m 12 Ef -18978.617702Ha -20.4352922Ha 1.08E-06 136.9m 13 Ef -18978.617702Ha -20.4352924Ha 6.52E-07 137.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16921Ha -4.604eV Energy of Lowest Unoccupied Molecular Orbital: -0.11359Ha -3.091eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.818752 21.138506 17.715772 0.000223 -0.000170 0.000852 df S 14.423121 22.439184 21.424422 -0.000325 0.000298 -0.000235 df Au 15.864482 18.606903 8.759842 0.000042 0.000093 -0.000562 df S 13.337163 19.188514 4.955218 -0.000138 -0.000010 -0.000189 df Au 18.030920 24.272074 13.271146 -0.000176 -0.000110 -0.000215 df Au 21.838860 26.636035 16.241343 0.003149 0.005214 0.000161 df Au 13.681319 25.322150 10.271518 -0.004734 0.004054 -0.000364 df Au 14.656690 15.473415 13.201628 -0.000566 0.000258 0.000642 df Au 10.759237 17.610786 16.206267 -0.005618 -0.000004 0.000325 df Au 15.985443 11.214095 10.193286 -0.001127 -0.005879 -0.000524 df Au 23.323118 22.505560 13.300054 0.000101 -0.000051 -0.000345 df Au 27.357320 20.311174 15.636937 -0.006144 -0.001279 0.000921 df Au 21.995094 26.899125 10.930327 -0.002952 -0.005679 -0.000505 df Au 27.049164 20.204925 10.317127 0.005235 0.001386 0.000159 df Au 13.585330 20.950943 13.240107 -0.000201 0.000248 -0.000128 df S 9.054868 15.615626 19.906944 -0.000089 -0.000016 0.000550 df S 29.158153 18.919713 6.511943 0.000029 -0.000323 -0.000622 df Au 24.010472 16.952329 13.287738 0.000104 0.000319 -0.000012 df Au 21.914323 19.506482 17.749031 0.000203 -0.000192 0.000289 df S 24.131881 20.812953 21.577597 -0.000167 -0.000510 0.000224 df Au 20.201416 21.736104 8.827327 0.000009 0.000102 -0.000155 df S 21.979235 23.718408 5.082963 0.000121 -0.000971 -0.000517 df Au 24.097814 12.488450 16.245105 0.003204 -0.005140 0.000550 df S 21.388010 31.174244 9.309786 0.000379 0.000327 -0.000410 df S 21.016002 28.928827 20.060881 0.000170 -0.000283 -0.000080 df Au 19.811805 13.261588 13.215028 -0.000293 -0.000339 -0.000083 df S 26.484573 12.046773 20.072533 0.000048 0.000193 0.000198 df Au 24.304893 12.236730 10.911454 -0.003668 0.005570 -0.000672 df S 28.313418 10.573707 9.356133 -0.000004 -0.000312 -0.000122 df S 31.421858 18.830952 17.222255 0.000064 0.000329 0.000345 df Au 15.867677 10.870097 15.512592 0.001558 0.006673 0.000515 df S 12.601205 8.023239 17.057662 0.000137 -0.000311 0.000194 df S 13.882069 10.044710 6.349401 0.000143 -0.000062 0.000044 df S 13.816983 27.649792 6.384148 -0.000087 -0.000213 -0.000331 df Au 17.934459 15.914515 17.663552 -0.000035 0.000150 -0.000705 df S 17.870623 13.297875 21.463391 -0.000626 -0.000505 0.000061 df Au 20.767025 16.410432 8.773130 0.000074 -0.000088 0.000381 df S 21.584911 13.923593 4.963844 0.000113 -0.000404 -0.000552 df Au 13.446025 25.559852 15.577245 0.004653 -0.004227 0.000450 df Au 10.432360 17.622341 10.877792 0.006393 0.000349 -0.000471 df S 7.084744 14.917399 9.256418 -0.000340 -0.000525 -0.000075 df S 12.659040 29.780608 17.252312 -0.000130 0.000455 0.000199 df Au 10.828911 11.818025 18.498742 0.000170 -0.000215 0.000018 df Au 10.477089 12.490770 7.767050 -0.000145 0.000053 -0.000198 df Au 16.827464 29.356923 18.694112 -0.000136 0.000228 0.000035 df Au 17.595302 29.428309 7.835354 0.000133 0.000104 -0.000055 df Au 28.952563 15.462154 18.707398 0.000140 0.000094 0.000068 df Au 28.752053 14.741092 7.907995 0.000024 -0.000038 -0.000050 df Au 20.838177 10.090504 7.111801 -0.000047 -0.000011 0.000134 df S 19.995609 6.091987 8.900960 0.000203 0.000004 -0.000282 df Au 20.897697 6.587694 13.224778 -0.000068 0.000079 -0.000078 df Au 19.814326 9.895944 19.345065 0.000028 0.000196 0.000139 df S 21.890247 6.375487 17.548488 0.000159 -0.000027 0.000175 df Au 25.696949 24.985448 7.198768 -0.000001 -0.000246 0.000094 df S 29.552881 26.283539 9.054837 0.000869 0.000519 0.000450 df Au 28.569775 26.769308 13.356392 -0.000074 0.000138 -0.000024 df Au 26.147376 24.174159 19.451693 0.000219 0.000469 -0.000287 df S 28.159185 27.730039 17.670430 -0.000056 -0.000429 -0.000161 df Au 10.338008 21.707519 7.084113 0.000156 -0.000113 0.000755 df S 7.224591 24.378464 8.832092 0.000095 0.000038 -0.000117 df Au 7.119829 23.311912 13.133740 -0.000116 -0.000038 -0.000123 df Au 10.528815 22.498795 19.245572 0.000145 -0.000195 -0.000485 df S 6.437375 22.507565 17.443607 -0.000124 -0.000565 0.000072 df Au 18.925868 18.882042 13.239818 0.000215 -0.000213 -0.000382 df C 5.619562 16.257920 6.404543 -0.000224 0.000127 -0.000086 df C 12.930677 6.731197 6.758611 0.000063 0.000532 0.000008 df C 5.643596 15.375915 19.314647 0.000293 -0.000128 0.000031 df C 13.619070 6.368236 19.935765 -0.000079 0.000065 -0.000139 df C 4.845959 25.385070 18.561595 -0.000127 -0.000142 -0.000031 df C 4.155504 23.297128 7.630129 0.000334 0.000209 0.000084 df C 15.174546 21.478538 3.100927 0.000064 0.000531 -0.000133 df C 14.259273 19.542671 23.335116 0.000048 -0.000762 0.000494 df C 10.699321 29.660111 20.117070 0.000220 0.000389 -0.000095 df C 22.496852 32.036683 19.621468 -0.000310 -0.000186 0.000011 df C 23.262639 31.726560 6.439369 -0.000298 -0.000062 0.000066 df C 11.385135 30.104877 6.679340 0.000380 -0.000209 0.000109 df C 22.972080 21.007042 3.173955 -0.000449 0.001045 0.000846 df C 30.126328 29.533585 7.980725 0.000021 -0.000424 -0.000036 df C 31.432894 27.708562 18.816005 -0.000824 0.000045 -0.000139 df C 21.699014 22.442348 23.445981 -0.000127 0.000565 0.000344 df C 32.411065 20.580856 20.051199 -0.000280 -0.000444 -0.000641 df C 28.437764 9.208343 19.621090 -0.000026 -0.000352 -0.000153 df C 27.885327 8.661731 6.488308 -0.000022 -0.000072 0.000217 df C 32.484320 19.806032 6.963386 -0.000221 -0.000135 0.000167 df C 18.705779 14.352928 3.067767 -0.000590 -0.000245 -0.000526 df C 22.497683 3.968178 7.775253 -0.000645 0.000419 0.000049 df C 20.213755 3.544324 18.650974 0.000198 0.000198 -0.000135 df C 20.429645 14.606542 23.415857 0.000612 0.000447 0.000585 df H 4.969028 14.693071 5.211480 0.000085 -0.000008 0.000229 df H 6.947073 17.457118 5.362563 -0.000289 -0.000025 0.000061 df H 3.989074 17.380023 7.020604 -0.000076 -0.000074 -0.000001 df H 12.127198 6.402152 8.637413 0.000012 -0.000073 0.000134 df H 14.626803 5.564710 6.499839 0.000218 -0.000447 -0.000178 df H 11.529120 6.297662 5.293096 -0.000166 0.000332 -0.000226 df H 4.853338 14.052554 20.702574 0.000309 -0.000334 0.000299 df H 5.257877 14.715465 17.391749 0.000015 0.000010 -0.000241 df H 4.845062 17.271296 19.584602 0.000080 0.000382 0.000166 df H 14.427792 4.552474 19.346582 0.000021 -0.000229 -0.000074 df H 11.954222 6.033915 21.123228 -0.000034 0.000190 -0.000237 df H 15.036067 7.468069 20.970394 -0.000136 0.000028 -0.000312 df H 4.738648 25.294509 20.629984 -0.000055 -0.000024 0.000062 df H 2.936747 25.390957 17.752223 -0.000148 -0.000139 -0.000051 df H 5.864939 27.083346 17.969415 -0.000249 0.000140 -0.000147 df H 3.765700 21.355519 8.219145 0.000058 0.000099 -0.000078 df H 4.188063 23.420719 5.560604 -0.000328 -0.000079 -0.000149 df H 2.711441 24.574065 8.393889 0.000250 0.000223 0.000116 df H 13.929191 22.346099 1.689386 0.000153 0.000319 0.000154 df H 16.683518 20.417975 2.155002 -0.000031 0.000032 0.000046 df H 16.000894 22.942798 4.303198 -0.000235 -0.000181 -0.000164 df H 16.137151 19.239992 24.157203 -0.000304 -0.000251 -0.000149 df H 13.731940 17.903248 22.191843 0.000363 0.000273 0.000095 df H 12.869275 19.840478 24.844001 0.000102 0.000185 -0.000042 df H 10.964179 27.877450 21.133080 -0.000140 0.000421 -0.000407 df H 8.722009 29.837812 19.517752 -0.000140 -0.000212 -0.000227 df H 11.208010 31.263678 21.330374 0.000154 -0.000001 0.000267 df H 22.043041 32.837204 17.767539 0.000120 0.000087 -0.000060 df H 24.545790 31.761839 19.784995 0.000055 -0.000161 0.000128 df H 21.811893 33.286860 21.127699 -0.000356 0.000098 0.000093 df H 22.217858 33.033029 5.215770 -0.000133 -0.000112 0.000087 df H 23.647591 29.954375 5.441891 -0.000122 0.000105 0.000281 df H 25.042186 32.609566 7.032318 -0.000321 0.000239 0.000246 df H 9.552750 29.170859 6.410401 -0.000107 -0.000602 -0.000320 df H 11.709003 31.501716 5.180189 0.000275 0.000103 -0.000272 df H 11.452366 31.016424 8.536336 0.000286 0.000105 0.000387 df H 24.058620 21.711577 1.552557 0.000040 0.000265 -0.000465 df H 21.249173 20.057831 2.516896 -0.000469 -0.000314 -0.000030 df H 24.117371 19.682791 4.276862 0.000136 0.000064 0.000662 df H 30.240459 29.515179 5.910200 0.000062 -0.000031 -0.000340 df H 31.936386 30.143131 8.788665 0.000055 -0.000168 0.000263 df H 28.619511 30.803049 8.604969 0.000249 0.000208 0.000283 df H 32.372281 29.378756 18.025459 -0.000343 -0.000000 -0.000165 df H 32.418437 25.994303 18.216555 -0.000094 0.000190 -0.000088 df H 31.396413 27.826259 20.886183 0.000261 0.000016 0.000273 df H 20.563868 20.984553 24.384088 0.000204 0.000355 -0.000211 df H 20.478952 23.606700 22.251641 0.000438 -0.000630 0.000310 df H 22.640882 23.623447 24.865146 -0.000030 0.000172 -0.000154 df H 33.680324 22.096314 19.424095 0.000478 -0.000038 0.000210 df H 33.458369 19.295709 21.294646 0.000198 0.000296 -0.000115 df H 30.787623 21.388128 21.050988 0.000329 0.000067 -0.000071 df H 29.431499 9.268015 17.808126 -0.000134 0.000207 0.000325 df H 27.173997 7.566392 19.680657 0.000443 -0.000042 -0.000034 df H 29.795911 9.129966 21.185184 -0.000387 0.000134 0.000015 df H 27.676551 6.687824 7.089384 0.000220 -0.000287 0.000034 df H 29.588627 8.842926 5.320110 0.000059 -0.000089 0.000160 df H 26.211806 9.255834 5.423825 0.000054 0.000069 0.000092 df H 32.599949 21.866096 6.748176 -0.000063 0.000322 -0.000353 df H 33.591828 18.866325 5.483269 -0.000303 -0.000128 -0.000287 df H 33.167852 19.249569 8.836274 0.000155 -0.000010 0.000394 df H 18.585345 12.807397 1.691576 -0.000044 -0.000217 0.000199 df H 18.891312 16.168498 2.082748 0.000060 0.000084 0.000128 df H 17.017359 14.376659 4.259472 0.000641 0.000154 0.000059 df H 22.458550 3.961023 5.701822 0.000134 -0.000104 -0.000496 df H 22.081443 2.068260 8.497335 -0.000234 -0.000310 0.000034 df H 24.349031 4.588527 8.453692 0.000059 0.000174 0.000244 df H 20.214326 3.569201 20.723182 0.000254 -0.000001 0.000018 df H 21.269723 1.895180 17.969338 0.000272 0.000081 0.000341 df H 18.276323 3.493479 17.931887 -0.000066 -0.000078 -0.000307 df H 22.157373 14.886431 22.315425 -0.000337 -0.000304 -0.000022 df H 20.787959 13.293193 24.979828 0.000071 -0.000070 -0.000015 df H 19.770049 16.425998 24.156231 -0.000082 -0.000111 -0.000190 df binding energy -20.8263428Ha -566.71386eV -13068.988kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.0556340Ha Electrostatic = -2.0349282Ha Exchange-correlation = 7.3493475Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3910504Ha ===================== Total DFT-D energy = -18979.0087529Ha Total Energy Binding E Time Iter Ef -18979.008753Ha -20.8263428Ha 137.2m 15 Df binding energy extrapolated to T=0K -20.8263428 Ha -566.71386 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 147 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.900100 11.186015 9.374783 2 S 7.632387 11.874305 11.337316 3 Au 8.395123 9.846349 4.635509 4 S 7.057723 10.154125 2.622189 5 Au 9.541552 12.844229 7.022788 6 Au 11.556627 14.095182 8.594548 7 Au 7.239842 13.399905 5.435453 8 Au 7.755986 8.188179 6.986001 9 Au 5.693543 9.319227 8.575987 10 Au 8.459132 5.934243 5.394054 11 Au 12.342062 11.909429 7.038086 12 Au 14.476870 10.748210 8.274710 13 Au 11.639303 14.234404 5.784080 14 Au 14.313801 10.691986 5.459589 15 Au 7.189047 11.086762 7.006363 16 S 4.791630 8.263433 10.534301 17 S 15.429830 10.011881 3.445972 18 Au 12.705795 8.970786 7.031568 19 Au 11.596560 10.322386 9.392383 20 S 12.770042 11.013740 11.418372 21 Au 10.690129 11.502251 4.671221 22 S 11.630910 12.551241 2.689788 23 Au 12.752014 6.608603 8.596539 24 S 11.318047 16.496700 4.926526 25 S 11.121189 15.308476 10.615761 26 Au 10.483956 7.017730 6.993091 27 S 14.015032 6.374878 10.621927 28 Au 12.861596 6.475399 5.774093 29 S 14.982815 5.595365 4.951053 30 S 16.627731 9.964911 9.113625 31 Au 8.396813 5.752208 8.208910 32 S 6.668270 4.245715 9.026526 33 S 7.346074 5.315431 3.359958 34 S 7.311632 14.631640 3.378346 35 Au 9.490507 8.421598 9.347149 36 S 9.456726 7.036932 11.357938 37 Au 10.989436 8.684027 4.642540 38 S 11.422243 7.368048 2.626753 39 Au 7.115330 13.525691 8.243123 40 Au 5.520567 9.325341 5.756280 41 S 3.749085 7.893948 4.898286 42 S 6.698875 15.759219 9.129530 43 Au 5.730413 6.253830 9.789113 44 Au 5.544237 6.609831 4.110146 45 Au 8.904711 15.535014 9.892498 46 Au 9.311033 15.572791 4.146291 47 Au 15.321037 8.182220 9.899529 48 Au 15.214931 7.800650 4.184731 49 Au 11.027088 5.339665 3.763403 50 S 10.581221 3.223740 4.710185 51 Au 11.058585 3.486058 6.998251 52 Au 10.485290 5.236708 10.236968 53 S 11.583820 3.373762 9.286260 54 Au 13.598240 13.221730 3.809424 55 S 15.638711 13.908650 4.791613 56 Au 15.118474 14.165708 7.067898 57 Au 13.836595 12.792414 10.293393 58 S 14.901199 14.674105 9.350789 59 Au 5.470638 11.487124 3.748751 60 S 3.823089 12.900528 4.673742 61 Au 3.767651 12.336132 6.950076 62 Au 5.571609 11.905850 10.184318 63 S 3.406512 11.910491 9.230759 64 Au 10.015138 9.991946 7.006210 65 C 2.973744 8.603321 3.389138 66 C 6.842620 3.561996 3.576503 67 C 2.986463 8.136584 10.220871 68 C 7.206902 3.369925 10.549553 69 C 2.564371 13.433201 9.822373 70 C 2.198998 12.328309 4.037690 71 C 8.030024 11.365953 1.640940 72 C 7.545682 10.341536 12.348412 73 C 5.661837 15.695455 10.645495 74 C 11.904821 16.953082 10.383234 75 C 12.310058 16.788972 3.407567 76 C 6.024754 15.930815 3.534555 77 C 12.156301 11.116448 1.679585 78 C 15.942166 15.628500 4.223218 79 C 16.633571 14.662739 9.957001 80 C 11.482624 11.875979 12.407079 81 C 17.151197 10.890920 10.610637 82 C 15.048617 4.872845 10.383034 83 C 14.756280 4.583591 3.433465 84 C 17.189962 10.480901 3.684865 85 C 9.898672 7.595242 1.623392 86 C 11.905261 2.099869 4.114487 87 C 10.696658 1.875576 9.869671 88 C 10.810903 7.729449 12.391138 89 H 2.629496 7.775239 2.757796 90 H 3.676233 9.237909 2.837746 91 H 2.110927 9.197112 3.715144 92 H 6.417437 3.387873 4.570722 93 H 7.740171 2.944718 3.439567 94 H 6.100947 3.332579 2.800986 95 H 2.568276 7.436292 10.955330 96 H 2.782349 7.787088 9.203317 97 H 2.563896 9.139576 10.363725 98 H 7.634859 2.409065 10.237770 99 H 6.325902 3.193011 11.177931 100 H 7.956744 3.951932 11.097055 101 H 2.507585 13.385278 10.916917 102 H 1.554059 13.436316 9.394072 103 H 3.103592 14.331889 9.509005 104 H 1.992723 11.300854 4.349384 105 H 2.216227 12.393711 2.942545 106 H 1.434833 13.004035 4.441855 107 H 7.371010 11.825046 0.893985 108 H 8.828538 10.804727 1.140378 109 H 8.467309 12.140806 2.277154 110 H 8.539412 10.181365 12.783441 111 H 7.266630 9.473991 11.743418 112 H 6.810127 10.499129 13.146879 113 H 5.801994 14.752111 11.183145 114 H 4.615488 15.789490 10.328350 115 H 5.931024 16.544026 11.287548 116 H 11.664675 17.376700 9.402177 117 H 12.989073 16.807641 10.469768 118 H 11.542357 17.614648 11.180297 119 H 11.757184 17.480326 2.760067 120 H 12.513766 15.851173 2.879724 121 H 13.251754 17.256239 3.721342 122 H 5.055098 15.436554 3.392238 123 H 6.196138 16.669990 2.741238 124 H 6.060331 16.413185 4.517235 125 H 12.731274 11.489272 0.821578 126 H 11.244578 10.614147 1.331884 127 H 12.762363 10.415684 2.263218 128 H 16.002562 15.618760 3.127543 129 H 16.900007 15.951058 4.650761 130 H 15.144793 16.300272 4.553553 131 H 17.130674 15.546568 9.538662 132 H 17.155098 13.755593 9.639786 133 H 16.614266 14.725022 11.052492 134 H 10.881930 11.104547 12.903504 135 H 10.836995 12.492128 11.775061 136 H 11.981039 12.500990 13.158069 137 H 17.822860 11.692866 10.278789 138 H 17.705406 10.210849 11.268642 139 H 16.292108 11.318110 11.139703 140 H 15.574479 4.904422 9.423655 141 H 14.379860 4.003962 10.414555 142 H 15.767317 4.831370 11.210716 143 H 14.645800 3.539044 3.751540 144 H 15.657627 4.679475 2.815281 145 H 13.870690 4.897976 2.870164 146 H 17.251150 11.571040 3.570981 147 H 17.776030 9.983629 2.901621 148 H 17.551671 10.186433 4.675955 149 H 9.834941 6.777383 0.895143 150 H 9.996852 8.556001 1.102143 151 H 9.005198 7.607800 2.254016 152 H 11.884553 2.096083 3.017274 153 H 11.684996 1.094476 4.496596 154 H 12.884952 2.428144 4.473501 155 H 10.696961 1.888740 10.966236 156 H 11.255453 1.002886 9.508964 157 H 9.671414 1.848670 9.489146 158 H 11.725177 7.877560 11.808814 159 H 11.000514 7.034455 13.218756 160 H 10.461859 8.692264 12.782927 ---------------------------------------------------------------------- Energy is -20.826342812 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.467 4.544 Dihedral: 7 39 9 40 -6.599 -5.496 Dihedral: 40 9 31 10 5.971 5.258 Dihedral: 10 31 23 28 -6.473 -5.341 Dihedral: 28 23 12 14 5.713 4.829 Dihedral: 14 12 6 13 -6.390 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 147 -18979.0087529 -0.0000698 0.001136 0.013384 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617603Ha -20.4351930Ha 1.44E-02 137.3m 1 Ef -18978.610926Ha -20.4285155Ha 1.13E-02 137.3m 2 Ef -18978.618577Ha -20.4361674Ha 2.47E-03 137.4m 3 Ef -18978.617894Ha -20.4354837Ha 1.22E-03 137.4m 4 Ef -18978.617781Ha -20.4353706Ha 8.22E-04 137.5m 5 Ef -18978.617743Ha -20.4353331Ha 5.69E-04 137.5m 6 Ef -18978.617737Ha -20.4353270Ha 9.13E-05 137.6m 7 Ef -18978.617758Ha -20.4353479Ha 3.75E-05 137.6m 8 Ef -18978.617762Ha -20.4353519Ha 1.87E-05 137.7m 9 Ef -18978.617763Ha -20.4353533Ha 1.04E-05 137.7m 10 Ef -18978.617764Ha -20.4353544Ha 5.65E-06 137.8m 11 Ef -18978.617765Ha -20.4353554Ha 2.45E-06 137.8m 12 Ef -18978.617766Ha -20.4353559Ha 1.08E-06 137.9m 13 Ef -18978.617766Ha -20.4353561Ha 6.52E-07 137.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16916Ha -4.603eV Energy of Lowest Unoccupied Molecular Orbital: -0.11360Ha -3.091eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.819281 21.136589 17.716293 0.000271 -0.000158 0.000889 df S 14.421291 22.430627 21.424533 -0.000441 -0.000190 -0.000068 df Au 15.863963 18.607243 8.759764 0.000224 0.000110 -0.000558 df S 13.337237 19.194780 4.954386 -0.000490 -0.000115 -0.000083 df Au 18.032064 24.270879 13.272520 -0.000072 -0.000135 -0.000193 df Au 21.838336 26.638272 16.241174 0.003089 0.005252 0.000248 df Au 13.680927 25.323060 10.271632 -0.004769 0.004045 -0.000428 df Au 14.654132 15.470783 13.203227 -0.000612 0.000240 0.000681 df Au 10.757386 17.609413 16.206872 -0.005663 -0.000065 0.000434 df Au 15.986961 11.212055 10.193147 -0.001097 -0.005896 -0.000626 df Au 23.322632 22.504058 13.300127 0.000024 -0.000135 -0.000318 df Au 27.359354 20.311463 15.636660 -0.005983 -0.001317 0.000999 df Au 21.993525 26.899344 10.930303 -0.003038 -0.005500 -0.000498 df Au 27.052782 20.202071 10.316621 0.005328 0.001278 -0.000037 df Au 13.587467 20.950715 13.242164 0.000007 0.000334 -0.000023 df S 9.048492 15.612821 19.904491 -0.000478 -0.000071 0.000486 df S 29.165408 18.922969 6.512843 0.000322 -0.000343 -0.000375 df Au 24.011015 16.953292 13.287889 0.000119 0.000492 -0.000003 df Au 21.912692 19.505664 17.748772 0.000140 -0.000199 0.000327 df S 24.125341 20.817342 21.576675 -0.000103 -0.000680 0.000176 df Au 20.199797 21.734582 8.827129 -0.000066 0.000018 -0.000224 df S 21.982909 23.714818 5.085764 0.000070 -0.000801 -0.000280 df Au 24.096961 12.486970 16.247922 0.003283 -0.005217 0.000852 df S 21.389411 31.171070 9.305918 0.000112 0.000193 0.000113 df S 21.018503 28.935552 20.058284 0.000121 0.000047 -0.000214 df Au 19.811024 13.265584 13.213624 -0.000294 -0.000098 -0.000212 df S 26.487296 12.042477 20.071342 0.000085 0.000200 0.000005 df Au 24.304638 12.234636 10.912127 -0.003650 0.005443 -0.000735 df S 28.312653 10.575775 9.349920 0.000111 -0.000520 -0.000290 df S 31.419423 18.829625 17.226430 -0.000269 -0.000057 -0.000051 df Au 15.868473 10.864531 15.512827 0.001243 0.006316 0.000708 df S 12.603610 8.023837 17.059571 0.000097 0.000085 -0.000212 df S 13.881782 10.037558 6.351961 0.000123 -0.000319 0.000179 df S 13.813438 27.655343 6.385334 0.000036 -0.000035 -0.000327 df Au 17.935181 15.911793 17.663779 -0.000007 0.000092 -0.000589 df S 17.879577 13.299782 21.464071 -0.000232 -0.000246 0.000182 df Au 20.764250 16.410658 8.772348 -0.000039 0.000025 0.000439 df S 21.578551 13.922142 4.963078 0.000268 -0.000517 -0.000567 df Au 13.446461 25.561124 15.578530 0.004591 -0.004085 0.000555 df Au 10.429884 17.622808 10.878032 0.006121 0.000214 -0.000611 df S 7.087181 14.917836 9.252070 -0.000252 -0.000472 -0.000194 df S 12.659658 29.778412 17.257213 0.000141 0.000444 -0.000126 df Au 10.827336 11.816833 18.496857 0.000271 -0.000346 -0.000015 df Au 10.478137 12.487314 7.766886 -0.000178 0.000077 -0.000168 df Au 16.829018 29.357979 18.696549 -0.000097 0.000142 0.000097 df Au 17.592998 29.429422 7.832813 -0.000066 -0.000016 -0.000148 df Au 28.953197 15.459701 18.707718 0.000212 0.000231 0.000002 df Au 28.753993 14.745133 7.905359 0.000025 0.000200 -0.000134 df Au 20.834714 10.088463 7.112011 -0.000159 -0.000244 0.000204 df S 19.999385 6.091381 8.901647 0.000160 0.000311 -0.000189 df Au 20.897125 6.584709 13.225569 -0.000102 0.000039 -0.000065 df Au 19.818145 9.894653 19.345498 0.000019 0.000147 0.000137 df S 21.888535 6.370898 17.548329 0.000333 0.000162 -0.000014 df Au 25.700218 24.980420 7.201163 -0.000080 -0.000365 -0.000002 df S 29.555121 26.286901 9.056316 0.001010 0.000759 0.000522 df Au 28.571786 26.770003 13.356699 -0.000024 0.000116 -0.000199 df Au 26.145290 24.176117 19.448409 0.000309 0.000778 -0.000525 df S 28.162428 27.727300 17.672787 0.000018 -0.000729 0.000246 df Au 10.340943 21.711229 7.086908 0.000293 -0.000137 0.000767 df S 7.222885 24.377365 8.833223 -0.000138 -0.000066 -0.000346 df Au 7.118531 23.312612 13.135797 -0.000140 -0.000015 -0.000067 df Au 10.528706 22.497537 19.244828 0.000333 -0.000088 -0.000448 df S 6.434618 22.510527 17.445730 -0.000380 -0.000429 0.000156 df Au 18.924786 18.880743 13.239171 0.000236 -0.000212 -0.000447 df C 5.625050 16.258185 6.399214 -0.000160 0.000061 0.000072 df C 12.930928 6.725936 6.760906 0.000173 0.000871 0.000019 df C 5.640216 15.375677 19.308421 0.000708 -0.000072 -0.000013 df C 13.621775 6.373744 19.943686 0.000047 -0.000091 0.000062 df C 4.851776 25.392229 18.559286 0.000004 -0.000426 -0.000144 df C 4.156511 23.291296 7.634446 0.000635 0.000345 0.000178 df C 15.177619 21.487091 3.102233 0.000217 0.000731 -0.000260 df C 14.258075 19.534892 23.330233 0.000037 -0.000243 0.000151 df C 10.700931 29.654176 20.125445 -0.000039 0.000311 0.000156 df C 22.499742 32.041266 19.619008 -0.000485 -0.000584 -0.000005 df C 23.265533 31.723074 6.431593 0.000109 0.000091 -0.000332 df C 11.380430 30.108333 6.680737 0.000634 -0.000439 0.000135 df C 22.975550 21.001269 3.177544 -0.000385 0.000760 0.000805 df C 30.118196 29.537519 7.982747 -0.000051 -0.000772 0.000043 df C 31.436463 27.703074 18.813477 -0.000971 0.000092 -0.000184 df C 21.691645 22.450637 23.442221 -0.000177 0.000653 0.000367 df C 32.406524 20.581095 20.059755 -0.000046 -0.000172 -0.000162 df C 28.439168 9.203189 19.620580 -0.000038 -0.000283 -0.000048 df C 27.881795 8.667908 6.480964 -0.000009 0.000004 0.000298 df C 32.488974 19.807996 6.966250 -0.000822 -0.000293 0.000140 df C 18.696864 14.352728 3.069569 -0.000730 -0.000120 -0.000591 df C 22.505291 3.969192 7.776915 -0.000455 0.000274 -0.000106 df C 20.203632 3.542699 18.650513 0.000038 -0.000017 0.000069 df C 20.437514 14.608876 23.412766 0.000285 0.000188 0.000365 df H 4.981678 14.692358 5.202987 0.000080 -0.000148 0.000194 df H 6.953094 17.461741 5.362026 -0.000141 0.000063 0.000025 df H 3.989407 17.375515 7.012288 -0.000262 0.000023 0.000051 df H 12.126182 6.395964 8.638804 -0.000028 -0.000068 0.000027 df H 14.626332 5.558877 6.501396 0.000114 -0.000436 -0.000270 df H 11.530185 6.288872 5.295749 -0.000103 0.000181 -0.000152 df H 4.846753 14.055064 20.697286 0.000303 -0.000313 0.000323 df H 5.254134 14.713242 17.386206 -0.000020 -0.000019 -0.000241 df H 4.842588 17.271799 19.576607 0.000070 0.000393 0.000217 df H 14.424391 4.554033 19.358074 0.000008 -0.000274 -0.000076 df H 11.956472 6.047126 21.133243 -0.000186 0.000171 -0.000202 df H 15.043886 7.473531 20.972429 0.000047 0.000126 -0.000223 df H 4.747317 25.307489 20.627833 0.000009 0.000048 -0.000027 df H 2.941567 25.401666 17.752187 -0.000140 -0.000118 -0.000076 df H 5.873381 27.087695 17.963891 -0.000289 0.000133 -0.000051 df H 3.766926 21.350557 8.226164 0.000001 0.000156 -0.000159 df H 4.188647 23.409337 5.564761 -0.000278 -0.000184 -0.000096 df H 2.710912 24.567769 8.396574 0.000211 0.000216 0.000213 df H 13.931193 22.357412 1.693667 0.000161 0.000240 0.000193 df H 16.683467 20.425679 2.152462 -0.000068 0.000075 0.000024 df H 16.008275 22.948178 4.305647 -0.000151 -0.000123 -0.000177 df H 16.135938 19.230528 24.152692 -0.000224 -0.000274 -0.000073 df H 13.730194 17.895406 22.187064 0.000319 0.000240 0.000129 df H 12.868733 19.829174 24.840412 0.000130 0.000114 -0.000059 df H 10.963358 27.868016 21.136482 -0.000131 0.000298 -0.000362 df H 8.723735 29.839753 19.528767 -0.000076 -0.000145 -0.000171 df H 11.215064 31.254677 21.340389 0.000118 0.000056 0.000190 df H 22.044230 32.844882 17.766361 0.000087 0.000160 -0.000174 df H 24.549559 31.766750 19.780866 0.000278 -0.000134 0.000184 df H 21.817279 33.290715 21.127711 -0.000390 0.000183 0.000225 df H 22.213886 33.022844 5.206481 -0.000285 -0.000090 0.000058 df H 23.655197 29.949380 5.437642 -0.000099 -0.000018 0.000148 df H 25.042116 32.612829 7.024277 -0.000207 0.000265 0.000335 df H 9.547794 29.173113 6.414068 -0.000250 -0.000589 -0.000369 df H 11.699755 31.503805 5.178606 0.000204 0.000204 -0.000406 df H 11.447016 31.023564 8.536512 0.000212 0.000218 0.000513 df H 24.057256 21.704452 1.552765 -0.000113 0.000164 -0.000469 df H 21.253318 20.050594 2.523526 -0.000184 -0.000163 -0.000024 df H 24.123027 19.679242 4.279896 0.000037 0.000140 0.000587 df H 30.228836 29.520629 5.911532 -0.000026 -0.000021 -0.000510 df H 31.928435 30.150798 8.789481 0.000307 -0.000165 0.000425 df H 28.608165 30.803583 8.608224 0.000057 0.000338 0.000273 df H 32.376242 29.374122 18.024056 -0.000255 0.000107 -0.000264 df H 32.420175 25.989083 18.210149 -0.000126 0.000185 -0.000083 df H 31.401725 27.816140 20.883791 0.000172 -0.000058 0.000231 df H 20.556492 20.994760 24.383088 0.000236 0.000430 -0.000180 df H 20.470613 23.613614 22.247191 0.000319 -0.000598 0.000316 df H 22.634238 23.632198 24.860320 -0.000046 0.000085 -0.000140 df H 33.681085 22.091934 19.433032 0.000386 -0.000047 0.000210 df H 33.446582 19.292790 21.306189 0.000284 0.000200 -0.000142 df H 30.781174 21.395102 21.051449 0.000246 0.000174 -0.000098 df H 29.431291 9.263127 17.806576 -0.000192 0.000238 0.000243 df H 27.174519 7.561509 19.679214 0.000392 -0.000131 -0.000081 df H 29.798051 9.123317 21.184609 -0.000275 0.000095 0.000152 df H 27.677603 6.692616 7.079411 0.000173 -0.000305 0.000066 df H 29.583478 8.855354 5.311338 0.000119 -0.000013 0.000247 df H 26.205003 9.259911 5.420156 -0.000019 0.000048 0.000071 df H 32.606758 21.868447 6.753092 0.000027 0.000382 -0.000417 df H 33.600186 18.871507 5.486443 -0.000132 -0.000062 -0.000281 df H 33.173442 19.249152 8.838213 0.000208 -0.000052 0.000369 df H 18.577466 12.806098 1.695419 0.000037 -0.000075 0.000363 df H 18.880913 16.166642 2.081745 -0.000000 -0.000020 0.000083 df H 17.008328 14.376142 4.261026 0.000593 0.000133 -0.000022 df H 22.467329 3.963329 5.703293 0.000113 -0.000034 -0.000587 df H 22.088288 2.069759 8.500426 -0.000302 -0.000339 0.000168 df H 24.355258 4.591086 8.458104 0.000097 0.000186 0.000285 df H 20.202419 3.568598 20.722426 0.000261 0.000042 -0.000048 df H 21.256339 1.891980 17.968650 0.000183 0.000181 0.000284 df H 18.267450 3.495413 17.928369 0.000008 -0.000163 -0.000313 df H 22.164318 14.890335 22.310881 -0.000315 -0.000251 -0.000095 df H 20.797617 13.296158 24.977051 0.000032 -0.000097 0.000033 df H 19.778947 16.428789 24.154059 -0.000072 0.000000 -0.000145 df binding energy -20.8264266Ha -566.71614eV -13069.041kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.0669311Ha Electrostatic = -2.0235117Ha Exchange-correlation = 7.3491645Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3910705Ha ===================== Total DFT-D energy = -18979.0088366Ha Total Energy Binding E Time Iter Ef -18979.008837Ha -20.8264266Ha 138.1m 15 Df binding energy extrapolated to T=0K -20.8264266 Ha -566.71614 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 148 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.900380 11.185001 9.375058 2 S 7.631419 11.869777 11.337374 3 Au 8.394848 9.846529 4.635468 4 S 7.057762 10.157440 2.621748 5 Au 9.542157 12.843596 7.023515 6 Au 11.556350 14.096366 8.594459 7 Au 7.239635 13.400386 5.435513 8 Au 7.754632 8.186786 6.986847 9 Au 5.692564 9.318500 8.576307 10 Au 8.459935 5.933164 5.393981 11 Au 12.341805 11.908635 7.038124 12 Au 14.477947 10.748363 8.274564 13 Au 11.638472 14.234520 5.784067 14 Au 14.315716 10.690476 5.459321 15 Au 7.190178 11.086641 7.007451 16 S 4.788256 8.261949 10.533003 17 S 15.433669 10.013604 3.446448 18 Au 12.706082 8.971296 7.031648 19 Au 11.595697 10.321953 9.392245 20 S 12.766581 11.016063 11.417885 21 Au 10.689272 11.501445 4.671116 22 S 11.632855 12.549341 2.691270 23 Au 12.751562 6.607820 8.598030 24 S 11.318789 16.495020 4.924480 25 S 11.122513 15.312035 10.614387 26 Au 10.483542 7.019845 6.992349 27 S 14.016473 6.372604 10.621297 28 Au 12.861461 6.474291 5.774449 29 S 14.982411 5.596459 4.947765 30 S 16.626443 9.964208 9.115834 31 Au 8.397235 5.749262 8.209035 32 S 6.669543 4.246032 9.027536 33 S 7.345922 5.311647 3.361313 34 S 7.309757 14.634577 3.378973 35 Au 9.490889 8.420158 9.347269 36 S 9.461465 7.037941 11.358297 37 Au 10.987968 8.684146 4.642127 38 S 11.418877 7.367280 2.626348 39 Au 7.115561 13.526364 8.243803 40 Au 5.519257 9.325588 5.756407 41 S 3.750375 7.894179 4.895984 42 S 6.699202 15.758057 9.132124 43 Au 5.729580 6.253199 9.788115 44 Au 5.544792 6.608002 4.110059 45 Au 8.905533 15.535574 9.893788 46 Au 9.309814 15.573379 4.144946 47 Au 15.321372 8.180921 9.899698 48 Au 15.215958 7.802788 4.183336 49 Au 11.025256 5.338585 3.763514 50 S 10.583219 3.223420 4.710549 51 Au 11.058282 3.484478 6.998670 52 Au 10.487311 5.236025 10.237196 53 S 11.582914 3.371334 9.286176 54 Au 13.599970 13.219069 3.810691 55 S 15.639897 13.910429 4.792396 56 Au 15.119538 14.166076 7.068061 57 Au 13.835492 12.793450 10.291655 58 S 14.902915 14.672655 9.352036 59 Au 5.472191 11.489088 3.750230 60 S 3.822186 12.899946 4.674340 61 Au 3.766965 12.336503 6.951165 62 Au 5.571551 11.905184 10.183924 63 S 3.405053 11.912058 9.231883 64 Au 10.014566 9.991259 7.005867 65 C 2.976648 8.603461 3.386318 66 C 6.842752 3.559212 3.577717 67 C 2.984674 8.136458 10.217576 68 C 7.208333 3.372840 10.553744 69 C 2.567449 13.436989 9.821151 70 C 2.199531 12.325223 4.039975 71 C 8.031650 11.370479 1.641631 72 C 7.545048 10.337419 12.345828 73 C 5.662689 15.692314 10.649927 74 C 11.906351 16.955508 10.381932 75 C 12.311590 16.787128 3.403452 76 C 6.022264 15.932644 3.535294 77 C 12.158138 11.113393 1.681484 78 C 15.937863 15.630582 4.224288 79 C 16.635460 14.659836 9.955664 80 C 11.478724 11.880366 12.405089 81 C 17.148794 10.891047 10.615165 82 C 15.049360 4.870118 10.382764 83 C 14.754410 4.586859 3.429579 84 C 17.192425 10.481940 3.686381 85 C 9.893955 7.595136 1.624346 86 C 11.909287 2.100406 4.115366 87 C 10.691302 1.874716 9.869427 88 C 10.815067 7.730684 12.389502 89 H 2.636190 7.774861 2.753302 90 H 3.679419 9.240356 2.837462 91 H 2.111103 9.194727 3.710743 92 H 6.416899 3.384598 4.571458 93 H 7.739922 2.941631 3.440390 94 H 6.101511 3.327928 2.802390 95 H 2.564791 7.437620 10.952532 96 H 2.780368 7.785912 9.200384 97 H 2.562587 9.139842 10.359494 98 H 7.633059 2.409890 10.243852 99 H 6.327092 3.200001 11.183230 100 H 7.960882 3.954822 11.098131 101 H 2.512172 13.392147 10.915779 102 H 1.556610 13.441983 9.394053 103 H 3.108059 14.334191 9.506082 104 H 1.993372 11.298228 4.353099 105 H 2.216536 12.387688 2.944745 106 H 1.434553 13.000703 4.443275 107 H 7.372070 11.831033 0.896250 108 H 8.828510 10.808804 1.139034 109 H 8.471214 12.143653 2.278450 110 H 8.538771 10.176357 12.781054 111 H 7.265706 9.469841 11.740889 112 H 6.809840 10.493147 13.144980 113 H 5.801559 14.747119 11.184945 114 H 4.616402 15.790517 10.334178 115 H 5.934756 16.539263 11.292847 116 H 11.665304 17.380763 9.401553 117 H 12.991067 16.810240 10.467584 118 H 11.545207 17.616688 11.180303 119 H 11.755082 17.474937 2.755151 120 H 12.517791 15.848530 2.877476 121 H 13.251717 17.257966 3.717088 122 H 5.052475 15.437747 3.394179 123 H 6.191244 16.671095 2.740400 124 H 6.057500 16.416963 4.517328 125 H 12.730552 11.485502 0.821688 126 H 11.246772 10.610317 1.335393 127 H 12.765356 10.413806 2.264823 128 H 15.996411 15.621644 3.128248 129 H 16.895800 15.955115 4.651193 130 H 15.138789 16.300554 4.555276 131 H 17.132769 15.544116 9.537920 132 H 17.156018 13.752831 9.636396 133 H 16.617077 14.719667 11.051226 134 H 10.878027 11.109948 12.902975 135 H 10.832582 12.495786 11.772707 136 H 11.977523 12.505621 13.155515 137 H 17.823263 11.690548 10.283518 138 H 17.699169 10.209305 11.274750 139 H 16.288696 11.321801 11.139947 140 H 15.574368 4.901836 9.422834 141 H 14.380136 4.001378 10.413792 142 H 15.768450 4.827851 11.210412 143 H 14.646357 3.541580 3.746263 144 H 15.654902 4.686052 2.810639 145 H 13.867090 4.900134 2.868223 146 H 17.254753 11.572284 3.573582 147 H 17.780453 9.986371 2.903301 148 H 17.554630 10.186212 4.676981 149 H 9.830771 6.776695 0.897177 150 H 9.991349 8.555019 1.101612 151 H 9.000419 7.607527 2.254838 152 H 11.889198 2.097304 3.018053 153 H 11.688619 1.095269 4.498232 154 H 12.888248 2.429498 4.475836 155 H 10.690660 1.888421 10.965835 156 H 11.248370 1.001193 9.508600 157 H 9.666718 1.849693 9.487284 158 H 11.728852 7.879626 11.806410 159 H 11.005625 7.036024 13.217286 160 H 10.466568 8.693741 12.781777 ---------------------------------------------------------------------- Energy is -20.826426601 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.449 4.544 Dihedral: 7 39 9 40 -6.603 -5.496 Dihedral: 40 9 31 10 5.993 5.258 Dihedral: 10 31 23 28 -6.515 -5.341 Dihedral: 28 23 12 14 5.691 4.829 Dihedral: 14 12 6 13 -6.376 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 148 -18979.0088366 -0.0000838 0.001010 0.013983 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617632Ha -20.4352220Ha 1.44E-02 138.2m 1 Ef -18978.610977Ha -20.4285667Ha 1.13E-02 138.3m 2 Ef -18978.618613Ha -20.4362029Ha 2.47E-03 138.3m 3 Ef -18978.617935Ha -20.4355254Ha 1.22E-03 138.4m 4 Ef -18978.617822Ha -20.4354124Ha 8.19E-04 138.4m 5 Ef -18978.617786Ha -20.4353758Ha 5.69E-04 138.5m 6 Ef -18978.617781Ha -20.4353706Ha 9.14E-05 138.5m 7 Ef -18978.617802Ha -20.4353916Ha 3.75E-05 138.6m 8 Ef -18978.617806Ha -20.4353956Ha 1.87E-05 138.6m 9 Ef -18978.617807Ha -20.4353970Ha 1.04E-05 138.7m 10 Ef -18978.617808Ha -20.4353981Ha 5.64E-06 138.7m 11 Ef -18978.617809Ha -20.4353990Ha 2.45E-06 138.8m 12 Ef -18978.617810Ha -20.4353996Ha 1.08E-06 138.8m 13 Ef -18978.617810Ha -20.4353997Ha 6.52E-07 138.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16911Ha -4.602eV Energy of Lowest Unoccupied Molecular Orbital: -0.11360Ha -3.091eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.819530 21.133810 17.715408 0.000336 -0.000194 0.000826 df S 14.420455 22.422540 21.423994 -0.000459 -0.000646 0.000148 df Au 15.862582 18.607145 8.761453 0.000372 0.000114 -0.000486 df S 13.338205 19.200505 4.954318 -0.000733 -0.000146 -0.000036 df Au 18.033179 24.270441 13.274004 0.000024 -0.000147 -0.000165 df Au 21.837436 26.640961 16.240995 0.003011 0.005295 0.000328 df Au 13.681462 25.324395 10.272095 -0.004766 0.004067 -0.000502 df Au 14.652276 15.467631 13.203827 -0.000606 0.000200 0.000650 df Au 10.755159 17.607689 16.207292 -0.005755 -0.000159 0.000607 df Au 15.988571 11.210418 10.193324 -0.001069 -0.005871 -0.000669 df Au 23.321937 22.502897 13.300541 -0.000089 -0.000180 -0.000254 df Au 27.361614 20.311353 15.635110 -0.005821 -0.001370 0.001041 df Au 21.992086 26.899425 10.930471 -0.003129 -0.005326 -0.000484 df Au 27.056793 20.199180 10.315426 0.005497 0.001153 -0.000352 df Au 13.589953 20.949966 13.244795 0.000251 0.000359 0.000104 df S 9.042675 15.610320 19.901103 -0.000625 -0.000128 0.000354 df S 29.172438 18.927096 6.514254 0.000437 -0.000300 -0.000064 df Au 24.011259 16.953483 13.287982 0.000109 0.000560 0.000026 df Au 21.910968 19.505207 17.747140 0.000049 -0.000201 0.000302 df S 24.118670 20.821838 21.574863 -0.000006 -0.000645 0.000135 df Au 20.197869 21.731718 8.827556 -0.000167 -0.000111 -0.000242 df S 21.985988 23.712429 5.089419 -0.000071 -0.000346 0.000121 df Au 24.096166 12.485656 16.250147 0.003326 -0.005250 0.001054 df S 21.390744 31.167380 9.302097 -0.000180 0.000030 0.000605 df S 21.021175 28.942264 20.055695 0.000006 0.000261 -0.000329 df Au 19.810543 13.269793 13.212771 -0.000239 0.000175 -0.000340 df S 26.489862 12.038007 20.070093 0.000090 0.000173 -0.000152 df Au 24.304391 12.232061 10.913447 -0.003622 0.005343 -0.000749 df S 28.311894 10.578876 9.344357 0.000220 -0.000574 -0.000307 df S 31.417024 18.828539 17.230508 -0.000547 -0.000396 -0.000466 df Au 15.868808 10.858722 15.512776 0.000901 0.005954 0.000889 df S 12.605838 8.024339 17.061408 0.000081 0.000429 -0.000620 df S 13.881494 10.030715 6.354479 0.000127 -0.000394 0.000261 df S 13.809600 27.660876 6.387239 0.000227 0.000082 -0.000287 df Au 17.936160 15.908851 17.664204 0.000033 0.000001 -0.000418 df S 17.888525 13.302247 21.463680 0.000204 0.000120 0.000293 df Au 20.761430 16.409944 8.772086 -0.000111 0.000044 0.000423 df S 21.571938 13.921948 4.963760 0.000328 -0.000549 -0.000529 df Au 13.446791 25.562599 15.579429 0.004540 -0.003896 0.000641 df Au 10.427352 17.623502 10.878658 0.005828 0.000048 -0.000732 df S 7.090201 14.918983 9.248259 -0.000128 -0.000353 -0.000239 df S 12.660069 29.775564 17.262054 0.000373 0.000405 -0.000430 df Au 10.825262 11.816186 18.494518 0.000316 -0.000373 -0.000020 df Au 10.479587 12.483594 7.767359 -0.000166 0.000057 -0.000149 df Au 16.830786 29.359033 18.698928 -0.000030 0.000052 0.000162 df Au 17.590677 29.430634 7.830511 -0.000227 -0.000129 -0.000225 df Au 28.953398 15.457193 18.708036 0.000259 0.000326 -0.000045 df Au 28.755985 14.749428 7.903315 0.000024 0.000341 -0.000180 df Au 20.831119 10.086771 7.111543 -0.000269 -0.000395 0.000184 df S 20.003201 6.090573 8.902858 0.000058 0.000574 -0.000021 df Au 20.896348 6.582349 13.226670 -0.000132 0.000016 -0.000026 df Au 19.822174 9.893216 19.345931 0.000053 0.000082 0.000138 df S 21.886232 6.366128 17.548138 0.000421 0.000324 -0.000211 df Au 25.703260 24.975791 7.203833 -0.000027 -0.000470 -0.000035 df S 29.555708 26.289274 9.057207 0.000894 0.000721 0.000506 df Au 28.573364 26.769874 13.357358 0.000024 0.000090 -0.000311 df Au 26.142391 24.177059 19.445998 0.000241 0.000822 -0.000588 df S 28.165599 27.725360 17.674917 0.000008 -0.000862 0.000520 df Au 10.343590 21.715134 7.088203 0.000419 -0.000141 0.000706 df S 7.221488 24.376226 8.834922 -0.000247 -0.000128 -0.000453 df Au 7.118106 23.312919 13.137986 -0.000163 -0.000015 0.000006 df Au 10.528321 22.496491 19.244679 0.000423 -0.000022 -0.000409 df S 6.432578 22.514313 17.447620 -0.000549 -0.000226 0.000177 df Au 18.923235 18.879832 13.239135 0.000202 -0.000168 -0.000452 df C 5.630967 16.258296 6.393870 -0.000090 -0.000029 0.000218 df C 12.930909 6.719689 6.763418 0.000238 0.000827 0.000014 df C 5.636065 15.375519 19.302028 0.000808 0.000008 -0.000044 df C 13.624674 6.379603 19.951347 0.000172 -0.000248 0.000205 df C 4.857518 25.399827 18.557305 0.000073 -0.000584 -0.000220 df C 4.156866 23.285153 7.638595 0.000682 0.000398 0.000170 df C 15.180327 21.494417 3.104349 0.000245 0.000644 -0.000278 df C 14.256812 19.527750 23.324546 0.000003 0.000408 -0.000266 df C 10.702450 29.647558 20.133416 -0.000299 0.000221 0.000290 df C 22.503372 32.046635 19.616410 -0.000464 -0.000717 -0.000008 df C 23.268499 31.719309 6.424403 0.000461 0.000245 -0.000583 df C 11.374833 30.112215 6.682210 0.000607 -0.000474 0.000115 df C 22.979683 20.995362 3.180440 -0.000130 0.000117 0.000409 df C 30.110147 29.542112 7.984638 -0.000009 -0.000705 0.000066 df C 31.441173 27.697620 18.811156 -0.000776 0.000143 -0.000125 df C 21.684426 22.457911 23.437417 -0.000029 0.000471 0.000257 df C 32.401690 20.581504 20.068552 0.000262 0.000186 0.000346 df C 28.440827 9.198393 19.619981 -0.000062 -0.000056 0.000107 df C 27.878234 8.674501 6.473460 0.000002 -0.000007 0.000253 df C 32.494704 19.810251 6.969125 -0.001063 -0.000314 0.000087 df C 18.688918 14.352802 3.072627 -0.000517 0.000035 -0.000446 df C 22.513404 3.969924 7.778762 -0.000062 -0.000033 -0.000302 df C 20.193491 3.541003 18.650064 -0.000121 -0.000179 0.000241 df C 20.444767 14.610869 23.408538 -0.000213 -0.000182 0.000010 df H 4.994218 14.691949 5.194139 0.000043 -0.000261 0.000116 df H 6.959155 17.466429 5.361330 -0.000017 0.000150 -0.000010 df H 3.990353 17.370853 7.004063 -0.000419 0.000102 0.000095 df H 12.124926 6.389184 8.640210 -0.000030 -0.000057 -0.000150 df H 14.625894 5.553530 6.503579 -0.000127 -0.000282 -0.000323 df H 11.531497 6.280266 5.298391 0.000042 0.000101 0.000007 df H 4.840163 14.058023 20.691827 0.000353 -0.000191 0.000225 df H 5.249728 14.710850 17.380994 -0.000040 -0.000000 -0.000112 df H 4.839714 17.271936 19.567949 0.000122 0.000214 0.000226 df H 14.421455 4.556210 19.369469 -0.000016 -0.000268 -0.000057 df H 11.959128 6.060292 21.143113 -0.000318 0.000154 -0.000168 df H 15.051779 7.478910 20.974793 0.000232 0.000194 -0.000113 df H 4.756153 25.320099 20.625901 0.000076 0.000094 -0.000132 df H 2.946447 25.412709 17.752386 -0.000118 -0.000109 -0.000088 df H 5.882588 27.091569 17.958483 -0.000320 0.000020 0.000036 df H 3.768645 21.345387 8.233491 -0.000018 0.000258 -0.000214 df H 4.189822 23.398381 5.568995 -0.000200 -0.000256 0.000004 df H 2.709903 24.561048 8.399007 0.000218 0.000175 0.000280 df H 13.932046 22.367281 1.698736 0.000076 0.000222 0.000158 df H 16.683629 20.433134 2.150163 -0.000052 0.000108 -0.000025 df H 16.015481 22.953712 4.308026 0.000013 0.000071 -0.000110 df H 16.134851 19.222003 24.147620 -0.000069 -0.000271 0.000026 df H 13.728015 17.887324 22.182218 0.000215 0.000079 0.000136 df H 12.868035 19.818233 24.836239 0.000114 0.000014 -0.000032 df H 10.962525 27.858226 21.140467 -0.000108 0.000123 -0.000264 df H 8.725280 29.841300 19.539933 -0.000005 -0.000049 -0.000092 df H 11.221831 31.245466 21.349536 0.000074 0.000132 0.000111 df H 22.045649 32.853081 17.765469 0.000083 0.000185 -0.000185 df H 24.553461 31.772346 19.776339 0.000315 -0.000076 0.000217 df H 21.822872 33.293904 21.127725 -0.000389 0.000122 0.000229 df H 22.210499 33.012868 5.197721 -0.000437 -0.000051 0.000001 df H 23.663146 29.944566 5.433002 -0.000038 -0.000150 -0.000022 df H 25.042659 32.615281 7.015982 -0.000068 0.000278 0.000366 df H 9.542452 29.176433 6.418590 -0.000165 -0.000428 -0.000341 df H 11.690472 31.505320 5.177412 0.000121 0.000133 -0.000356 df H 11.441013 31.030867 8.536092 0.000114 0.000212 0.000421 df H 24.056637 21.697207 1.553210 -0.000364 -0.000025 -0.000309 df H 21.257869 20.044372 2.530198 0.000226 0.000088 0.000063 df H 24.128447 19.676356 4.283169 -0.000154 0.000322 0.000438 df H 30.217121 29.525487 5.913347 -0.000115 -0.000040 -0.000474 df H 31.920237 30.159402 8.789414 0.000438 -0.000151 0.000467 df H 28.596336 30.803264 8.610964 -0.000019 0.000315 0.000196 df H 32.380671 29.369514 18.022986 -0.000249 0.000152 -0.000319 df H 32.421796 25.983544 18.203678 -0.000211 0.000216 -0.000073 df H 31.406851 27.806250 20.881221 0.000047 -0.000118 0.000083 df H 20.548631 21.004218 24.381930 0.000156 0.000380 -0.000035 df H 20.462089 23.621480 22.242385 0.000044 -0.000364 0.000174 df H 22.628816 23.640085 24.854400 0.000050 0.000111 -0.000043 df H 33.680751 22.087719 19.441358 0.000231 -0.000102 0.000162 df H 33.434280 19.289369 21.317461 0.000335 0.000059 -0.000160 df H 30.774486 21.401676 21.052668 0.000165 0.000276 -0.000105 df H 29.431675 9.256868 17.804655 -0.000161 0.000214 0.000072 df H 27.174548 7.557236 19.678266 0.000258 -0.000264 -0.000126 df H 29.800892 9.116497 21.183745 -0.000112 0.000032 0.000308 df H 27.678269 6.698208 7.069603 0.000118 -0.000256 0.000067 df H 29.578045 8.867692 5.302186 0.000140 0.000036 0.000327 df H 26.198196 9.264110 5.416386 -0.000058 -0.000014 0.000057 df H 32.613946 21.870500 6.758944 0.000061 0.000220 -0.000415 df H 33.608301 18.876505 5.489705 -0.000066 0.000040 -0.000143 df H 33.179535 19.248762 8.839682 0.000197 -0.000032 0.000184 df H 18.570780 12.804867 1.699774 0.000076 -0.000068 0.000385 df H 18.870478 16.165056 2.081095 -0.000073 -0.000048 -0.000034 df H 16.998379 14.375366 4.262331 0.000331 0.000110 -0.000019 df H 22.475625 3.965636 5.705474 0.000080 0.000040 -0.000505 df H 22.095491 2.071536 8.503419 -0.000350 -0.000192 0.000223 df H 24.361590 4.593520 8.461970 -0.000021 0.000148 0.000253 df H 20.190659 3.568225 20.721788 0.000245 0.000113 -0.000075 df H 21.242356 1.888314 17.967373 0.000125 0.000211 0.000182 df H 18.258401 3.497887 17.925596 0.000119 -0.000226 -0.000298 df H 22.171614 14.894504 22.306415 -0.000213 -0.000173 -0.000162 df H 20.806903 13.299013 24.973429 0.000023 -0.000115 0.000117 df H 19.787598 16.431202 24.151489 -0.000055 0.000133 -0.000075 df binding energy -20.8265201Ha -566.71869eV -13069.100kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.0812127Ha Electrostatic = -2.0095489Ha Exchange-correlation = 7.3494396Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3911203Ha ===================== Total DFT-D energy = -18979.0089301Ha Total Energy Binding E Time Iter Ef -18979.008930Ha -20.8265201Ha 139.1m 15 Df binding energy extrapolated to T=0K -20.8265201 Ha -566.71869 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 149 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.900512 11.183531 9.374590 2 S 7.630976 11.865497 11.337089 3 Au 8.394117 9.846477 4.636361 4 S 7.058274 10.160470 2.621712 5 Au 9.542747 12.843364 7.024300 6 Au 11.555873 14.097789 8.594364 7 Au 7.239918 13.401093 5.435759 8 Au 7.753651 8.185118 6.987164 9 Au 5.691385 9.317588 8.576530 10 Au 8.460787 5.932298 5.394075 11 Au 12.341438 11.908020 7.038343 12 Au 14.479143 10.748305 8.273744 13 Au 11.637711 14.234563 5.784156 14 Au 14.317838 10.688946 5.458688 15 Au 7.191493 11.086245 7.008844 16 S 4.785178 8.260626 10.531210 17 S 15.437389 10.015788 3.447195 18 Au 12.706211 8.971397 7.031697 19 Au 11.594785 10.321711 9.391382 20 S 12.763051 11.018442 11.416926 21 Au 10.688252 11.499930 4.671341 22 S 11.634484 12.548077 2.693204 23 Au 12.751142 6.607125 8.599208 24 S 11.319494 16.493067 4.922458 25 S 11.123927 15.315586 10.613017 26 Au 10.483288 7.022072 6.991897 27 S 14.017831 6.370239 10.620636 28 Au 12.861330 6.472928 5.775148 29 S 14.982009 5.598100 4.944821 30 S 16.625173 9.963634 9.117992 31 Au 8.397412 5.746188 8.209008 32 S 6.670722 4.246298 9.028508 33 S 7.345770 5.308026 3.362646 34 S 7.307726 14.637505 3.379982 35 Au 9.491407 8.418601 9.347494 36 S 9.466200 7.039246 11.358090 37 Au 10.986475 8.683768 4.641988 38 S 11.415378 7.367177 2.626708 39 Au 7.115735 13.527145 8.244279 40 Au 5.517917 9.325955 5.756738 41 S 3.751973 7.894786 4.893968 42 S 6.699420 15.756550 9.134686 43 Au 5.728482 6.252856 9.786878 44 Au 5.545559 6.606034 4.110309 45 Au 8.906468 15.536131 9.895046 46 Au 9.308586 15.574021 4.143728 47 Au 15.321478 8.179595 9.899866 48 Au 15.217012 7.805061 4.182254 49 Au 11.023353 5.337689 3.763267 50 S 10.585238 3.222992 4.711190 51 Au 11.057871 3.483229 6.999252 52 Au 10.489443 5.235264 10.237426 53 S 11.581695 3.368810 9.286075 54 Au 13.601579 13.216619 3.812104 55 S 15.640207 13.911684 4.792867 56 Au 15.120373 14.166007 7.068410 57 Au 13.833957 12.793949 10.290379 58 S 14.904593 14.671629 9.353163 59 Au 5.473592 11.491154 3.750916 60 S 3.821447 12.899343 4.675239 61 Au 3.766739 12.336666 6.952323 62 Au 5.571348 11.904630 10.183846 63 S 3.403973 11.914061 9.232883 64 Au 10.013745 9.990777 7.005848 65 C 2.979779 8.603520 3.383490 66 C 6.842742 3.555906 3.579047 67 C 2.982477 8.136374 10.214193 68 C 7.209867 3.375940 10.557798 69 C 2.570488 13.441010 9.820103 70 C 2.199719 12.321972 4.042171 71 C 8.033083 11.374355 1.642751 72 C 7.544380 10.333640 12.342818 73 C 5.663493 15.688812 10.654145 74 C 11.908272 16.958349 10.380557 75 C 12.313159 16.785135 3.399648 76 C 6.019302 15.934698 3.536073 77 C 12.160324 11.110267 1.683016 78 C 15.933603 15.633012 4.225288 79 C 16.637952 14.656949 9.954435 80 C 11.474904 11.884215 12.402547 81 C 17.146236 10.891263 10.619821 82 C 15.050238 4.867580 10.382447 83 C 14.752526 4.590348 3.425608 84 C 17.195457 10.483133 3.687902 85 C 9.889750 7.595176 1.625964 86 C 11.913580 2.100793 4.116343 87 C 10.685935 1.873818 9.869189 88 C 10.818905 7.731739 12.387265 89 H 2.642826 7.774644 2.748620 90 H 3.682626 9.242836 2.837093 91 H 2.111604 9.192259 3.706391 92 H 6.416235 3.381011 4.572202 93 H 7.739690 2.938802 3.441546 94 H 6.102206 3.323373 2.803788 95 H 2.561304 7.439185 10.949643 96 H 2.778036 7.784646 9.197626 97 H 2.561067 9.139915 10.354913 98 H 7.631505 2.411042 10.249881 99 H 6.328498 3.206968 11.188453 100 H 7.965058 3.957669 11.099382 101 H 2.516848 13.398819 10.914756 102 H 1.559192 13.447827 9.394158 103 H 3.112931 14.336241 9.503220 104 H 1.994281 11.295493 4.356976 105 H 2.217158 12.381890 2.946985 106 H 1.434019 12.997147 4.444563 107 H 7.372521 11.836255 0.898932 108 H 8.828596 10.812749 1.137817 109 H 8.475027 12.146581 2.279709 110 H 8.538196 10.171846 12.778370 111 H 7.264553 9.465564 11.738324 112 H 6.809471 10.487357 13.142772 113 H 5.801119 14.741939 11.187053 114 H 4.617219 15.791336 10.340087 115 H 5.938337 16.534388 11.297688 116 H 11.666055 17.385102 9.401081 117 H 12.993132 16.813202 10.465188 118 H 11.548167 17.618375 11.180311 119 H 11.753290 17.469657 2.750516 120 H 12.521997 15.845982 2.875021 121 H 13.252005 17.259263 3.712698 122 H 5.049648 15.439503 3.396572 123 H 6.186331 16.671898 2.739769 124 H 6.054323 16.420828 4.517105 125 H 12.730224 11.481667 0.821923 126 H 11.249180 10.607025 1.338923 127 H 12.768224 10.412279 2.266555 128 H 15.990212 15.624215 3.129209 129 H 16.891462 15.959668 4.651158 130 H 15.132529 16.300385 4.556726 131 H 17.135113 15.541678 9.537353 132 H 17.156875 13.749900 9.632971 133 H 16.619790 14.714434 11.049866 134 H 10.873867 11.114954 12.902362 135 H 10.828071 12.499949 11.770163 136 H 11.974654 12.509794 13.152382 137 H 17.823086 11.688317 10.287924 138 H 17.692659 10.207494 11.280715 139 H 16.285157 11.325279 11.140592 140 H 15.574572 4.898523 9.421818 141 H 14.380151 3.999117 10.413290 142 H 15.769953 4.824242 11.209955 143 H 14.646709 3.544539 3.741073 144 H 15.652027 4.692581 2.805796 145 H 13.863489 4.902356 2.866228 146 H 17.258557 11.573370 3.576679 147 H 17.784747 9.989016 2.905027 148 H 17.557854 10.186006 4.677758 149 H 9.827233 6.776044 0.899482 150 H 9.985827 8.554179 1.101268 151 H 8.995155 7.607116 2.255528 152 H 11.893589 2.098524 3.019207 153 H 11.692430 1.096210 4.499815 154 H 12.891598 2.430786 4.477882 155 H 10.684436 1.888223 10.965498 156 H 11.240971 0.999253 9.507924 157 H 9.661930 1.851002 9.485817 158 H 11.732713 7.881832 11.804046 159 H 11.010539 7.037535 13.215369 160 H 10.471146 8.695018 12.780418 ---------------------------------------------------------------------- Energy is -20.826520086 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.424 4.544 Dihedral: 7 39 9 40 -6.617 -5.496 Dihedral: 40 9 31 10 6.018 5.258 Dihedral: 10 31 23 28 -6.570 -5.341 Dihedral: 28 23 12 14 5.672 4.829 Dihedral: 14 12 6 13 -6.360 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 149 -18979.0089301 -0.0000935 0.001063 0.014748 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617659Ha -20.4352485Ha 1.44E-02 139.2m 1 Ef -18978.611007Ha -20.4285971Ha 1.13E-02 139.2m 2 Ef -18978.618630Ha -20.4362204Ha 2.46E-03 139.3m 3 Ef -18978.617958Ha -20.4355483Ha 1.21E-03 139.3m 4 Ef -18978.617846Ha -20.4354360Ha 8.15E-04 139.4m 5 Ef -18978.617811Ha -20.4354007Ha 5.69E-04 139.4m 6 Ef -18978.617806Ha -20.4353963Ha 9.13E-05 139.5m 7 Ef -18978.617827Ha -20.4354173Ha 3.76E-05 139.5m 8 Ef -18978.617831Ha -20.4354212Ha 1.87E-05 139.6m 9 Ef -18978.617833Ha -20.4354226Ha 1.04E-05 139.6m 10 Ef -18978.617834Ha -20.4354237Ha 5.59E-06 139.7m 11 Ef -18978.617835Ha -20.4354246Ha 2.45E-06 139.7m 12 Ef -18978.617835Ha -20.4354252Ha 1.08E-06 139.8m 13 Ef -18978.617835Ha -20.4354254Ha 6.52E-07 139.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16905Ha -4.600eV Energy of Lowest Unoccupied Molecular Orbital: -0.11362Ha -3.092eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.819731 21.130951 17.713338 0.000410 -0.000250 0.000677 df S 14.420978 22.415940 21.422888 -0.000343 -0.000873 0.000295 df Au 15.860116 18.606213 8.764404 0.000441 0.000095 -0.000362 df S 13.340092 19.205240 4.954538 -0.000786 -0.000125 -0.000065 df Au 18.034221 24.270486 13.275611 0.000095 -0.000162 -0.000125 df Au 21.836304 26.643759 16.240951 0.002926 0.005328 0.000379 df Au 13.682879 25.325941 10.272856 -0.004728 0.004098 -0.000562 df Au 14.651265 15.464110 13.203339 -0.000553 0.000151 0.000563 df Au 10.752623 17.605771 16.207393 -0.005886 -0.000270 0.000806 df Au 15.990274 11.208595 10.193606 -0.001035 -0.005821 -0.000641 df Au 23.321248 22.502003 13.301238 -0.000211 -0.000196 -0.000169 df Au 27.364133 20.310798 15.632355 -0.005698 -0.001411 0.001021 df Au 21.991061 26.899499 10.931133 -0.003208 -0.005188 -0.000451 df Au 27.061012 20.196557 10.314034 0.005693 0.001043 -0.000688 df Au 13.592667 20.948624 13.247551 0.000493 0.000301 0.000217 df S 9.037610 15.608436 19.897263 -0.000476 -0.000168 0.000206 df S 29.179221 18.932299 6.515512 0.000327 -0.000181 0.000211 df Au 24.011126 16.952847 13.287972 0.000076 0.000513 0.000056 df Au 21.909417 19.504935 17.744594 -0.000053 -0.000200 0.000224 df S 24.112157 20.826193 21.572745 0.000117 -0.000444 0.000086 df Au 20.195535 21.728301 8.828574 -0.000270 -0.000244 -0.000222 df S 21.988309 23.710811 5.093446 -0.000239 0.000220 0.000556 df Au 24.095209 12.484167 16.251729 0.003318 -0.005251 0.001119 df S 21.392213 31.163750 9.297712 -0.000385 -0.000096 0.000903 df S 21.024397 28.948567 20.053797 -0.000129 0.000295 -0.000369 df Au 19.810253 13.273995 13.212376 -0.000173 0.000443 -0.000433 df S 26.491794 12.033008 20.069492 0.000059 0.000119 -0.000210 df Au 24.304501 12.229597 10.915601 -0.003580 0.005293 -0.000699 df S 28.311125 10.582900 9.339388 0.000303 -0.000468 -0.000170 df S 31.415310 18.827835 17.235181 -0.000644 -0.000535 -0.000740 df Au 15.869205 10.853264 15.511888 0.000644 0.005684 0.000985 df S 12.607646 8.024185 17.063687 0.000089 0.000566 -0.000895 df S 13.881374 10.023966 6.356434 0.000179 -0.000274 0.000270 df S 13.805068 27.666085 6.389536 0.000405 0.000101 -0.000241 df Au 17.937044 15.905990 17.664710 0.000078 -0.000126 -0.000219 df S 17.896375 13.304908 21.462273 0.000504 0.000469 0.000297 df Au 20.759052 16.408661 8.771969 -0.000119 -0.000038 0.000321 df S 21.565544 13.923022 4.965641 0.000306 -0.000481 -0.000416 df Au 13.447045 25.564078 15.579748 0.004509 -0.003700 0.000685 df Au 10.425395 17.624438 10.879844 0.005600 -0.000091 -0.000780 df S 7.093435 14.920565 9.244933 -0.000031 -0.000199 -0.000191 df S 12.660030 29.772361 17.267235 0.000467 0.000360 -0.000612 df Au 10.822788 11.816323 18.491712 0.000286 -0.000276 0.000006 df Au 10.481469 12.479611 7.768083 -0.000105 -0.000006 -0.000151 df Au 16.832794 29.359984 18.701239 0.000035 -0.000024 0.000214 df Au 17.588550 29.431899 7.828563 -0.000293 -0.000202 -0.000261 df Au 28.952901 15.454262 18.708645 0.000259 0.000333 -0.000062 df Au 28.758063 14.753763 7.901641 0.000019 0.000324 -0.000175 df Au 20.828097 10.085661 7.110842 -0.000349 -0.000439 0.000082 df S 20.006753 6.089221 8.904360 -0.000048 0.000669 0.000163 df Au 20.895505 6.580563 13.228075 -0.000152 0.000012 0.000029 df Au 19.825884 9.891789 19.346149 0.000119 0.000021 0.000137 df S 21.883412 6.361077 17.548369 0.000397 0.000375 -0.000355 df Au 25.705647 24.971993 7.206848 0.000142 -0.000536 0.000008 df S 29.554811 26.290435 9.057410 0.000572 0.000405 0.000389 df Au 28.574293 26.769024 13.358433 0.000059 0.000074 -0.000305 df Au 26.139354 24.176468 19.444365 0.000043 0.000579 -0.000479 df S 28.168334 27.724561 17.676383 -0.000076 -0.000775 0.000594 df Au 10.345508 21.718616 7.088536 0.000475 -0.000106 0.000618 df S 7.220780 24.375303 8.837539 -0.000180 -0.000114 -0.000408 df Au 7.118628 23.312728 13.140381 -0.000188 -0.000027 0.000065 df Au 10.527730 22.496023 19.245062 0.000377 0.000011 -0.000386 df S 6.431400 22.518261 17.449454 -0.000582 -0.000060 0.000126 df Au 18.921279 18.879348 13.239617 0.000114 -0.000083 -0.000396 df C 5.637274 16.258166 6.388109 -0.000060 -0.000092 0.000277 df C 12.930781 6.712092 6.766172 0.000234 0.000435 -0.000013 df C 5.631007 15.375505 19.295274 0.000555 0.000083 -0.000043 df C 13.627302 6.386265 19.958811 0.000241 -0.000319 0.000227 df C 4.863190 25.407993 18.555561 0.000049 -0.000562 -0.000246 df C 4.156751 23.278667 7.642883 0.000469 0.000353 0.000082 df C 15.182031 21.500858 3.107242 0.000159 0.000316 -0.000191 df C 14.255236 19.520487 23.318460 -0.000037 0.000869 -0.000557 df C 10.704487 29.640590 20.141033 -0.000431 0.000143 0.000252 df C 22.507838 32.052861 19.613617 -0.000234 -0.000508 0.000005 df C 23.270711 31.715148 6.417921 0.000614 0.000326 -0.000578 df C 11.368223 30.116473 6.683842 0.000315 -0.000299 0.000045 df C 22.984030 20.989811 3.183276 0.000206 -0.000555 -0.000151 df C 30.102121 29.547172 7.986593 0.000133 -0.000246 0.000045 df C 31.446444 27.692091 18.808821 -0.000328 0.000175 -0.000005 df C 21.677639 22.464927 23.431844 0.000205 0.000104 0.000076 df C 32.396386 20.581403 20.077248 0.000498 0.000447 0.000663 df C 28.442357 9.193516 19.619053 -0.000058 0.000201 0.000264 df C 27.874761 8.681644 6.465544 0.000002 -0.000090 0.000106 df C 32.501976 19.813132 6.972199 -0.000844 -0.000188 0.000016 df C 18.681910 14.352265 3.076667 -0.000053 0.000181 -0.000157 df C 22.521387 3.970982 7.781085 0.000354 -0.000354 -0.000452 df C 20.183379 3.539608 18.649275 -0.000195 -0.000219 0.000303 df C 20.452108 14.612667 23.403434 -0.000643 -0.000485 -0.000301 df H 5.007429 14.691657 5.184509 0.000005 -0.000314 0.000033 df H 6.965177 17.471212 5.360535 0.000044 0.000198 -0.000017 df H 3.991734 17.365489 6.995371 -0.000496 0.000132 0.000121 df H 12.123513 6.382014 8.641935 -0.000013 -0.000041 -0.000328 df H 14.626165 5.548362 6.507032 -0.000414 -0.000035 -0.000341 df H 11.533216 6.270996 5.300892 0.000216 0.000079 0.000199 df H 4.833139 14.061533 20.686052 0.000442 -0.000002 0.000030 df H 5.245192 14.708126 17.375687 -0.000049 0.000053 0.000087 df H 4.836579 17.272154 19.557814 0.000230 -0.000090 0.000194 df H 14.418690 4.559347 19.381254 -0.000043 -0.000212 -0.000023 df H 11.962175 6.073954 21.153361 -0.000393 0.000146 -0.000148 df H 15.059300 7.484576 20.977317 0.000378 0.000200 -0.000008 df H 4.765362 25.332765 20.624216 0.000132 0.000101 -0.000215 df H 2.951246 25.423722 17.752989 -0.000093 -0.000115 -0.000087 df H 5.892448 27.095009 17.952181 -0.000322 -0.000155 0.000087 df H 3.770812 21.340045 8.241947 -0.000007 0.000357 -0.000233 df H 4.191797 23.387446 5.573453 -0.000105 -0.000281 0.000104 df H 2.708765 24.554494 8.400922 0.000262 0.000124 0.000315 df H 13.931689 22.376290 1.704291 -0.000063 0.000272 0.000052 df H 16.683725 20.441114 2.148425 -0.000020 0.000142 -0.000076 df H 16.021118 22.959317 4.310927 0.000213 0.000336 0.000006 df H 16.133406 19.213749 24.142081 0.000067 -0.000220 0.000097 df H 13.725242 17.879506 22.176307 0.000084 -0.000133 0.000120 df H 12.866706 19.807695 24.831299 0.000081 -0.000086 0.000009 df H 10.961883 27.848276 21.144790 -0.000088 -0.000074 -0.000133 df H 8.727002 29.842502 19.551471 0.000023 0.000051 -0.000016 df H 11.228965 31.235902 21.358504 0.000033 0.000219 0.000050 df H 22.046862 32.861491 17.764817 0.000113 0.000160 -0.000086 df H 24.557520 31.778180 19.770604 0.000146 -0.000013 0.000220 df H 21.829362 33.296817 21.127660 -0.000349 -0.000075 0.000097 df H 22.207442 33.002814 5.189056 -0.000556 -0.000006 -0.000069 df H 23.671132 29.940007 5.428316 0.000061 -0.000232 -0.000192 df H 25.043111 32.617048 7.006940 0.000092 0.000275 0.000331 df H 9.536696 29.180141 6.424577 0.000123 -0.000175 -0.000247 df H 11.680537 31.506393 5.176589 0.000032 -0.000069 -0.000143 df H 11.434998 31.038254 8.535240 0.000014 0.000101 0.000137 df H 24.057420 21.690317 1.554684 -0.000619 -0.000238 -0.000073 df H 21.262477 20.038781 2.536614 0.000600 0.000319 0.000176 df H 24.133295 19.673649 4.287054 -0.000338 0.000489 0.000284 df H 30.205124 29.530027 5.915796 -0.000188 -0.000086 -0.000244 df H 31.911868 30.168511 8.788316 0.000417 -0.000132 0.000374 df H 28.584459 30.802173 8.614077 0.000034 0.000155 0.000070 df H 32.385077 29.365121 18.022611 -0.000318 0.000142 -0.000324 df H 32.423271 25.977880 18.196486 -0.000309 0.000251 -0.000074 df H 31.411687 27.796262 20.878487 -0.000090 -0.000145 -0.000102 df H 20.540149 21.013957 24.380133 0.000022 0.000269 0.000167 df H 20.454767 23.630731 22.236783 -0.000295 -0.000015 -0.000054 df H 22.624452 23.647617 24.847882 0.000215 0.000216 0.000106 df H 33.679928 22.083171 19.449630 0.000084 -0.000132 0.000067 df H 33.421157 19.285438 21.329163 0.000376 -0.000126 -0.000131 df H 30.767726 21.407826 21.054533 0.000085 0.000381 -0.000073 df H 29.431812 9.249612 17.802244 -0.000086 0.000148 -0.000099 df H 27.174080 7.553227 19.677766 0.000106 -0.000365 -0.000158 df H 29.804112 9.109417 21.181955 0.000038 -0.000038 0.000420 df H 27.679210 6.704466 7.059380 0.000059 -0.000173 0.000048 df H 29.572165 8.880626 5.291885 0.000144 0.000057 0.000369 df H 26.191277 9.268660 5.412601 -0.000066 -0.000097 0.000040 df H 32.621305 21.872768 6.766363 0.000013 -0.000125 -0.000354 df H 33.616655 18.881980 5.492941 -0.000100 0.000161 0.000094 df H 33.185951 19.248201 8.841090 0.000124 0.000033 -0.000113 df H 18.565180 12.803162 1.704145 0.000064 -0.000169 0.000274 df H 18.859528 16.163224 2.081341 -0.000153 -0.000018 -0.000188 df H 16.988404 14.373138 4.263998 -0.000059 0.000096 0.000046 df H 22.483205 3.967511 5.708458 0.000052 0.000092 -0.000300 df H 22.103231 2.073833 8.506583 -0.000380 0.000081 0.000196 df H 24.367866 4.596511 8.464981 -0.000221 0.000072 0.000160 df H 20.179201 3.567394 20.720999 0.000208 0.000184 -0.000055 df H 21.227608 1.884445 17.965266 0.000102 0.000186 0.000078 df H 18.248906 3.501624 17.923677 0.000224 -0.000257 -0.000264 df H 22.179078 14.898445 22.301219 -0.000093 -0.000092 -0.000198 df H 20.816273 13.301267 24.968495 0.000019 -0.000109 0.000183 df H 19.796716 16.433067 24.148760 -0.000013 0.000214 -0.000011 df binding energy -20.8266158Ha -566.72129eV -13069.160kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.0980103Ha Electrostatic = -1.9931546Ha Exchange-correlation = 7.3498173Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3911904Ha ===================== Total DFT-D energy = -18979.0090258Ha Total Energy Binding E Time Iter Ef -18979.009026Ha -20.8266158Ha 140.0m 15 Df binding energy extrapolated to T=0K -20.8266158 Ha -566.72129 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 150 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.900618 11.182018 9.373495 2 S 7.631253 11.862004 11.336504 3 Au 8.392812 9.845984 4.637923 4 S 7.059273 10.162975 2.621828 5 Au 9.543299 12.843388 7.025151 6 Au 11.555274 14.099270 8.594341 7 Au 7.240668 13.401911 5.436161 8 Au 7.753115 8.183254 6.986906 9 Au 5.690043 9.316573 8.576583 10 Au 8.461689 5.931333 5.394224 11 Au 12.341073 11.907547 7.038712 12 Au 14.480476 10.748011 8.272286 13 Au 11.637168 14.234602 5.784507 14 Au 14.320071 10.687558 5.457952 15 Au 7.192930 11.085535 7.010302 16 S 4.782497 8.259629 10.529178 17 S 15.440979 10.018541 3.447860 18 Au 12.706140 8.971060 7.031692 19 Au 11.593964 10.321567 9.390035 20 S 12.759604 11.020747 11.415805 21 Au 10.687017 11.498122 4.671880 22 S 11.635712 12.547221 2.695336 23 Au 12.750636 6.606337 8.600044 24 S 11.320272 16.491146 4.920137 25 S 11.125632 15.318922 10.612012 26 Au 10.483134 7.024296 6.991688 27 S 14.018854 6.367594 10.620318 28 Au 12.861388 6.471624 5.776287 29 S 14.981602 5.600229 4.942191 30 S 16.624266 9.963261 9.120465 31 Au 8.397622 5.743300 8.208538 32 S 6.671679 4.246216 9.029714 33 S 7.345707 5.304454 3.363680 34 S 7.305327 14.640261 3.381197 35 Au 9.491875 8.417087 9.347762 36 S 9.470354 7.040654 11.357346 37 Au 10.985217 8.683090 4.641926 38 S 11.411995 7.367746 2.627704 39 Au 7.115870 13.527928 8.244448 40 Au 5.516882 9.326451 5.757366 41 S 3.753684 7.895623 4.892208 42 S 6.699400 15.754855 9.137427 43 Au 5.727173 6.252929 9.785393 44 Au 5.546555 6.603926 4.110692 45 Au 8.907531 15.536635 9.896269 46 Au 9.307460 15.574690 4.142697 47 Au 15.321216 8.178043 9.900188 48 Au 15.218112 7.807355 4.181368 49 Au 11.021754 5.337102 3.762896 50 S 10.587118 3.222277 4.711984 51 Au 11.057425 3.482284 6.999996 52 Au 10.491406 5.234509 10.237541 53 S 11.580203 3.366137 9.286197 54 Au 13.602843 13.214610 3.813700 55 S 15.639732 13.912299 4.792975 56 Au 15.120865 14.165557 7.068979 57 Au 13.832350 12.793636 10.289515 58 S 14.906041 14.671206 9.353939 59 Au 5.474607 11.492997 3.751092 60 S 3.821072 12.898855 4.676624 61 Au 3.767016 12.336564 6.953590 62 Au 5.571035 11.904383 10.184048 63 S 3.403350 11.916150 9.233854 64 Au 10.012709 9.990521 7.006104 65 C 2.983117 8.603451 3.380442 66 C 6.842675 3.551886 3.580504 67 C 2.979801 8.136367 10.210619 68 C 7.211258 3.379466 10.561748 69 C 2.573489 13.445331 9.819180 70 C 2.199658 12.318540 4.044439 71 C 8.033985 11.377764 1.644281 72 C 7.543546 10.329797 12.339597 73 C 5.664570 15.685125 10.658176 74 C 11.910635 16.961643 10.379079 75 C 12.314330 16.782934 3.396218 76 C 6.015804 15.936951 3.536937 77 C 12.162625 11.107330 1.684517 78 C 15.929356 15.635690 4.226323 79 C 16.640742 14.654024 9.953199 80 C 11.471313 11.887927 12.399598 81 C 17.143429 10.891210 10.624422 82 C 15.051047 4.864999 10.381956 83 C 14.750688 4.594128 3.421419 84 C 17.199305 10.484658 3.689529 85 C 9.886041 7.594892 1.628102 86 C 11.917805 2.101353 4.117573 87 C 10.680584 1.873080 9.868771 88 C 10.822790 7.732691 12.384564 89 H 2.649817 7.774490 2.743524 90 H 3.685813 9.245367 2.836673 91 H 2.112335 9.189421 3.701791 92 H 6.415487 3.377216 4.573115 93 H 7.739833 2.936067 3.443373 94 H 6.103115 3.318468 2.805111 95 H 2.557587 7.441043 10.946587 96 H 2.775636 7.783205 9.194818 97 H 2.559407 9.140030 10.349550 98 H 7.630042 2.412703 10.256118 99 H 6.330111 3.214198 11.193876 100 H 7.969038 3.960667 11.100718 101 H 2.521721 13.405522 10.913865 102 H 1.561732 13.453654 9.394477 103 H 3.118149 14.338061 9.499885 104 H 1.995428 11.292666 4.361451 105 H 2.218203 12.376103 2.949344 106 H 1.433416 12.993678 4.445576 107 H 7.372332 11.841023 0.901872 108 H 8.828647 10.816972 1.136897 109 H 8.478010 12.149547 2.281244 110 H 8.537431 10.167478 12.775439 111 H 7.263085 9.461427 11.735196 112 H 6.808768 10.481781 13.140158 113 H 5.800778 14.736673 11.189341 114 H 4.618131 15.791972 10.346193 115 H 5.942113 16.529328 11.302434 116 H 11.666697 17.389552 9.400736 117 H 12.995280 16.816288 10.462153 118 H 11.551601 17.619917 11.180276 119 H 11.751672 17.464337 2.745930 120 H 12.526224 15.843569 2.872541 121 H 13.252244 17.260199 3.707913 122 H 5.046602 15.441466 3.399740 123 H 6.181074 16.672465 2.739333 124 H 6.051140 16.424737 4.516655 125 H 12.730639 11.478021 0.822704 126 H 11.251618 10.604066 1.342319 127 H 12.770790 10.410847 2.268611 128 H 15.983863 15.626617 3.130504 129 H 16.887033 15.964489 4.650577 130 H 15.126244 16.299808 4.558373 131 H 17.137445 15.539353 9.537155 132 H 17.157656 13.746902 9.629166 133 H 16.622349 14.709148 11.048420 134 H 10.869379 11.120107 12.901411 135 H 10.824197 12.504845 11.767199 136 H 11.972345 12.513780 13.148933 137 H 17.822650 11.685911 10.292301 138 H 17.685715 10.205414 11.286907 139 H 16.281579 11.328534 11.141579 140 H 15.574644 4.894684 9.420542 141 H 14.379904 3.996996 10.413026 142 H 15.771657 4.820496 11.209008 143 H 14.647207 3.547851 3.735663 144 H 15.648916 4.699425 2.800345 145 H 13.859827 4.904764 2.864225 146 H 17.262451 11.574571 3.580605 147 H 17.789168 9.991914 2.906739 148 H 17.561249 10.185710 4.678503 149 H 9.824270 6.775142 0.901795 150 H 9.980033 8.553210 1.101398 151 H 8.989876 7.605937 2.256410 152 H 11.897600 2.099516 3.020786 153 H 11.696526 1.097425 4.501490 154 H 12.894919 2.432369 4.479475 155 H 10.678373 1.887784 10.965080 156 H 11.233167 0.997205 9.506810 157 H 9.656905 1.852980 9.484801 158 H 11.736663 7.883918 11.801297 159 H 11.015497 7.038727 13.212758 160 H 10.475971 8.696004 12.778974 ---------------------------------------------------------------------- Energy is -20.826615781 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.396 4.544 Dihedral: 7 39 9 40 -6.634 -5.496 Dihedral: 40 9 31 10 6.030 5.258 Dihedral: 10 31 23 28 -6.619 -5.341 Dihedral: 28 23 12 14 5.662 4.829 Dihedral: 14 12 6 13 -6.344 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 150 -18979.0090258 -0.0000957 0.000903 0.016134 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617680Ha -20.4352703Ha 1.44E-02 140.1m 1 Ef -18978.611030Ha -20.4286203Ha 1.13E-02 140.2m 2 Ef -18978.618648Ha -20.4362381Ha 2.46E-03 140.2m 3 Ef -18978.617978Ha -20.4355681Ha 1.21E-03 140.3m 4 Ef -18978.617867Ha -20.4354565Ha 8.10E-04 140.3m 5 Ef -18978.617832Ha -20.4354223Ha 5.69E-04 140.4m 6 Ef -18978.617828Ha -20.4354184Ha 9.12E-05 140.4m 7 Ef -18978.617849Ha -20.4354392Ha 3.76E-05 140.5m 8 Ef -18978.617853Ha -20.4354431Ha 1.87E-05 140.5m 9 Ef -18978.617855Ha -20.4354445Ha 1.04E-05 140.6m 10 Ef -18978.617856Ha -20.4354456Ha 5.57E-06 140.6m 11 Ef -18978.617857Ha -20.4354466Ha 2.46E-06 140.6m 12 Ef -18978.617857Ha -20.4354471Ha 1.08E-06 140.7m 13 Ef -18978.617857Ha -20.4354473Ha 6.55E-07 140.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16899Ha -4.598eV Energy of Lowest Unoccupied Molecular Orbital: -0.11365Ha -3.093eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.819734 21.128466 17.710257 0.000479 -0.000298 0.000463 df S 14.422725 22.410927 21.421244 -0.000104 -0.000794 0.000296 df Au 15.856545 18.604692 8.768090 0.000418 0.000051 -0.000208 df S 13.342754 19.209147 4.954778 -0.000631 -0.000072 -0.000160 df Au 18.035246 24.270526 13.277462 0.000140 -0.000197 -0.000061 df Au 21.834999 26.646610 16.240978 0.002839 0.005338 0.000385 df Au 13.684943 25.327537 10.273869 -0.004662 0.004111 -0.000587 df Au 14.650950 15.460231 13.201864 -0.000471 0.000102 0.000431 df Au 10.749575 17.603784 16.207018 -0.006039 -0.000374 0.000980 df Au 15.992135 11.205862 10.193937 -0.000989 -0.005764 -0.000544 df Au 23.320698 22.501127 13.302029 -0.000317 -0.000203 -0.000082 df Au 27.367137 20.309877 15.628347 -0.005629 -0.001426 0.000922 df Au 21.990581 26.899693 10.932340 -0.003260 -0.005091 -0.000396 df Au 27.065411 20.194485 10.312865 0.005862 0.000982 -0.000946 df Au 13.595222 20.946819 13.250137 0.000700 0.000160 0.000296 df S 9.032691 15.606995 19.893238 -0.000103 -0.000185 0.000077 df S 29.186383 18.938701 6.516096 0.000048 0.000003 0.000389 df Au 24.010731 16.951411 13.287834 0.000036 0.000366 0.000071 df Au 21.907914 19.504899 17.741600 -0.000151 -0.000192 0.000120 df S 24.105618 20.830531 21.570530 0.000241 -0.000137 0.000018 df Au 20.193041 21.724985 8.829912 -0.000347 -0.000353 -0.000193 df S 21.990341 23.709313 5.097469 -0.000356 0.000720 0.000900 df Au 24.094067 12.481877 16.252886 0.003261 -0.005243 0.001052 df S 21.394031 31.160492 9.292149 -0.000442 -0.000143 0.000926 df S 21.028537 28.954884 20.052727 -0.000227 0.000186 -0.000318 df Au 19.810083 13.278010 13.212452 -0.000131 0.000679 -0.000471 df S 26.493285 12.026961 20.069825 0.000011 0.000039 -0.000154 df Au 24.305242 12.227557 10.918788 -0.003518 0.005296 -0.000585 df S 28.310247 10.587829 9.334613 0.000341 -0.000252 0.000064 df S 31.414592 18.827505 17.240960 -0.000509 -0.000406 -0.000781 df Au 15.870081 10.848189 15.509896 0.000534 0.005547 0.000961 df S 12.608906 8.023044 17.066832 0.000113 0.000432 -0.000957 df S 13.881328 10.016648 6.357792 0.000275 -0.000032 0.000216 df S 13.799267 27.671385 6.392095 0.000483 0.000046 -0.000209 df Au 17.937763 15.903285 17.665442 0.000130 -0.000285 -0.000006 df S 17.903015 13.307231 21.460132 0.000578 0.000706 0.000143 df Au 20.756859 16.407370 8.771527 -0.000068 -0.000194 0.000124 df S 21.559283 13.925112 4.968432 0.000232 -0.000315 -0.000215 df Au 13.447216 25.565508 15.579502 0.004494 -0.003524 0.000680 df Au 10.424121 17.625735 10.881827 0.005484 -0.000165 -0.000716 df S 7.096649 14.922379 9.241861 -0.000000 -0.000033 -0.000075 df S 12.659422 29.768996 17.273277 0.000383 0.000318 -0.000617 df Au 10.819729 11.817022 18.488333 0.000189 -0.000080 0.000053 df Au 10.483692 12.475269 7.768924 -0.000010 -0.000096 -0.000174 df Au 16.835086 29.361033 18.703415 0.000069 -0.000082 0.000235 df Au 17.586560 29.433437 7.826904 -0.000245 -0.000224 -0.000245 df Au 28.951843 15.450388 18.709430 0.000203 0.000231 -0.000056 df Au 28.760387 14.758247 7.899965 0.000008 0.000141 -0.000123 df Au 20.826012 10.085109 7.110405 -0.000384 -0.000383 -0.000075 df S 20.010030 6.086982 8.905790 -0.000105 0.000528 0.000293 df Au 20.894807 6.578815 13.229660 -0.000156 0.000029 0.000083 df Au 19.829180 9.890300 19.345898 0.000195 -0.000017 0.000125 df S 21.880244 6.355313 17.549289 0.000272 0.000272 -0.000403 df Au 25.707364 24.968974 7.210380 0.000365 -0.000552 0.000110 df S 29.553127 26.290632 9.057113 0.000153 -0.000079 0.000176 df Au 28.574824 26.767795 13.359987 0.000076 0.000071 -0.000171 df Au 26.136779 24.174402 19.443019 -0.000225 0.000103 -0.000248 df S 28.170791 27.724955 17.677172 -0.000186 -0.000480 0.000488 df Au 10.346550 21.721543 7.088507 0.000433 -0.000034 0.000536 df S 7.220692 24.374760 8.841143 0.000028 -0.000023 -0.000232 df Au 7.119840 23.312245 13.143025 -0.000218 -0.000037 0.000090 df Au 10.526943 22.496173 19.245799 0.000207 0.000031 -0.000387 df S 6.430840 22.522017 17.451411 -0.000491 0.000010 0.000018 df Au 18.918929 18.879044 13.240521 -0.000024 0.000028 -0.000281 df C 5.644119 16.257843 6.381655 -0.000098 -0.000094 0.000216 df C 12.930667 6.702896 6.769178 0.000153 -0.000108 -0.000048 df C 5.624822 15.375637 19.287946 0.000097 0.000115 -0.000018 df C 13.629486 6.394094 19.966337 0.000220 -0.000250 0.000138 df C 4.869128 25.416968 18.553937 -0.000047 -0.000385 -0.000215 df C 4.156513 23.271651 7.647687 0.000102 0.000228 -0.000042 df C 15.182560 21.506856 3.110520 -0.000015 -0.000069 -0.000024 df C 14.253355 19.512428 23.312368 -0.000067 0.000920 -0.000603 df C 10.707304 29.633250 20.148680 -0.000374 0.000078 0.000084 df C 22.513200 32.060167 19.610637 0.000107 -0.000049 0.000019 df C 23.272030 31.710479 6.411915 0.000520 0.000312 -0.000337 df C 11.360388 30.121316 6.685688 -0.000082 -0.000001 -0.000054 df C 22.988159 20.984966 3.186686 0.000482 -0.000952 -0.000616 df C 30.093545 29.552278 7.988748 0.000311 0.000393 0.000010 df C 31.451902 27.686252 18.806198 0.000192 0.000171 0.000109 df C 21.671080 22.472374 23.425804 0.000394 -0.000257 -0.000113 df C 32.390262 20.580427 20.085781 0.000574 0.000500 0.000713 df C 28.443685 9.187750 19.617767 -0.000009 0.000354 0.000363 df C 27.871290 8.689739 6.457053 -0.000006 -0.000205 -0.000078 df C 32.511149 19.816834 6.975561 -0.000292 0.000014 -0.000059 df C 18.675329 14.350778 3.081150 0.000447 0.000258 0.000184 df C 22.528944 3.972752 7.784137 0.000605 -0.000535 -0.000480 df C 20.172996 3.538539 18.648047 -0.000144 -0.000118 0.000230 df C 20.460244 14.614617 23.397879 -0.000813 -0.000586 -0.000447 df H 5.022187 14.691418 5.173814 -0.000007 -0.000290 -0.000020 df H 6.971467 17.476181 5.359865 0.000025 0.000176 0.000025 df H 3.993483 17.359084 6.985691 -0.000468 0.000095 0.000124 df H 12.121856 6.374338 8.644149 -0.000002 -0.000020 -0.000441 df H 14.627652 5.542693 6.512113 -0.000615 0.000204 -0.000351 df H 11.535421 6.259885 5.303075 0.000338 0.000073 0.000346 df H 4.824610 14.065834 20.679988 0.000520 0.000183 -0.000187 df H 5.240535 14.704736 17.369892 -0.000054 0.000111 0.000281 df H 4.833033 17.272995 19.545560 0.000347 -0.000384 0.000144 df H 14.415966 4.563743 19.393923 -0.000073 -0.000102 0.000020 df H 11.965824 6.088516 21.164520 -0.000364 0.000148 -0.000169 df H 15.066279 7.490992 20.979794 0.000441 0.000120 0.000054 df H 4.775287 25.346112 20.622701 0.000166 0.000071 -0.000269 df H 2.956133 25.435007 17.754126 -0.000081 -0.000133 -0.000075 df H 5.903207 27.098335 17.944459 -0.000287 -0.000335 0.000093 df H 3.773403 21.334302 8.252026 0.000014 0.000403 -0.000211 df H 4.194572 23.376064 5.578377 -0.000004 -0.000258 0.000170 df H 2.707674 24.548138 8.402334 0.000321 0.000093 0.000324 df H 13.930514 22.384660 1.709747 -0.000179 0.000341 -0.000075 df H 16.683484 20.449764 2.147248 -0.000007 0.000182 -0.000114 df H 16.024619 22.964704 4.314304 0.000379 0.000545 0.000100 df H 16.131488 19.205329 24.136233 0.000121 -0.000108 0.000111 df H 13.722037 17.872182 22.168887 -0.000038 -0.000302 0.000096 df H 12.864654 19.797405 24.825609 0.000059 -0.000165 0.000033 df H 10.961563 27.838097 21.149340 -0.000083 -0.000233 -0.000015 df H 8.729190 29.843221 19.563612 0.000009 0.000147 0.000046 df H 11.236550 31.225600 21.367965 -0.000021 0.000272 -0.000022 df H 22.047686 32.870553 17.764411 0.000166 0.000106 0.000082 df H 24.562090 31.784241 19.763274 -0.000139 0.000034 0.000206 df H 21.837610 33.300283 21.127758 -0.000281 -0.000333 -0.000113 df H 22.204988 32.992381 5.180088 -0.000591 0.000001 -0.000104 df H 23.679214 29.935741 5.423705 0.000183 -0.000194 -0.000316 df H 25.043165 32.618120 6.996903 0.000234 0.000243 0.000222 df H 9.530022 29.183864 6.432417 0.000487 0.000081 -0.000125 df H 11.668811 31.507605 5.175762 -0.000059 -0.000297 0.000135 df H 11.429018 31.046323 8.534170 -0.000076 -0.000069 -0.000241 df H 24.059957 21.684275 1.557694 -0.000774 -0.000402 0.000123 df H 21.266762 20.033457 2.542447 0.000789 0.000416 0.000256 df H 24.137564 19.670314 4.291316 -0.000420 0.000527 0.000182 df H 30.192384 29.534520 5.918799 -0.000231 -0.000140 0.000113 df H 31.902916 30.178080 8.786209 0.000297 -0.000102 0.000177 df H 28.572089 30.800396 8.617919 0.000160 -0.000070 -0.000077 df H 32.389490 29.360887 18.023026 -0.000427 0.000120 -0.000294 df H 32.424898 25.972064 18.188157 -0.000370 0.000248 -0.000097 df H 31.416545 27.785780 20.875562 -0.000218 -0.000131 -0.000255 df H 20.530958 21.024551 24.377294 -0.000101 0.000162 0.000374 df H 20.449251 23.641382 22.230387 -0.000562 0.000310 -0.000260 df H 22.620443 23.654883 24.841278 0.000367 0.000306 0.000231 df H 33.678683 22.078126 19.458610 -0.000019 -0.000111 -0.000053 df H 33.406801 19.281339 21.341857 0.000401 -0.000306 -0.000070 df H 30.760666 21.413425 21.056751 0.000044 0.000475 -0.000021 df H 29.431078 9.241358 17.799402 -0.000022 0.000075 -0.000180 df H 27.173311 7.548855 19.677964 -0.000003 -0.000361 -0.000171 df H 29.807763 9.101701 21.178907 0.000135 -0.000101 0.000452 df H 27.680690 6.711569 7.048268 -0.000008 -0.000085 0.000022 df H 29.565567 8.895052 5.279960 0.000151 0.000060 0.000361 df H 26.183970 9.274017 5.408886 -0.000050 -0.000184 0.000019 df H 32.629276 21.875920 6.775751 -0.000102 -0.000507 -0.000265 df H 33.626359 18.888639 5.495980 -0.000161 0.000265 0.000341 df H 33.192877 19.247163 8.842772 0.000015 0.000108 -0.000427 df H 18.560398 12.801252 1.707918 0.000012 -0.000274 0.000111 df H 18.847808 16.161027 2.082773 -0.000232 0.000023 -0.000346 df H 16.978897 14.368902 4.266045 -0.000417 0.000093 0.000104 df H 22.490232 3.968566 5.712209 0.000043 0.000113 -0.000059 df H 22.111826 2.076622 8.510313 -0.000400 0.000389 0.000111 df H 24.374321 4.600374 8.467089 -0.000395 -0.000022 0.000033 df H 20.167848 3.565451 20.719941 0.000150 0.000235 -0.000001 df H 21.211475 1.880320 17.962253 0.000106 0.000134 0.000001 df H 18.238487 3.507057 17.922822 0.000301 -0.000249 -0.000208 df H 22.186584 14.902291 22.294866 -0.000030 -0.000029 -0.000182 df H 20.826190 13.302872 24.962200 -0.000013 -0.000069 0.000190 df H 19.806623 16.434433 24.146116 0.000063 0.000191 0.000027 df binding energy -20.8267083Ha -566.72381eV -13069.218kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.1161675Ha Electrostatic = -1.9753342Ha Exchange-correlation = 7.3501322Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3912610Ha ===================== Total DFT-D energy = -18979.0091184Ha Total Energy Binding E Time Iter Ef -18979.009118Ha -20.8267083Ha 141.0m 15 Df binding energy extrapolated to T=0K -20.8267083 Ha -566.72381 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 151 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.900620 11.180703 9.371864 2 S 7.632177 11.859352 11.335634 3 Au 8.390922 9.845179 4.639873 4 S 7.060681 10.165043 2.621956 5 Au 9.543841 12.843409 7.026131 6 Au 11.554584 14.100779 8.594356 7 Au 7.241760 13.402755 5.436697 8 Au 7.752949 8.181202 6.986126 9 Au 5.688430 9.315521 8.576384 10 Au 8.462674 5.929887 5.394399 11 Au 12.340782 11.907084 7.039131 12 Au 14.482065 10.747524 8.270165 13 Au 11.636915 14.234704 5.785145 14 Au 14.322399 10.686461 5.457333 15 Au 7.194281 11.084579 7.011670 16 S 4.779894 8.258866 10.527048 17 S 15.444769 10.021929 3.448169 18 Au 12.705932 8.970300 7.031619 19 Au 11.593169 10.321548 9.388450 20 S 12.756143 11.023043 11.414633 21 Au 10.685697 11.496367 4.672588 22 S 11.636787 12.546428 2.697465 23 Au 12.750031 6.605125 8.600657 24 S 11.321234 16.489422 4.917194 25 S 11.127823 15.322265 10.611446 26 Au 10.483044 7.026420 6.991728 27 S 14.019643 6.364394 10.620494 28 Au 12.861780 6.470544 5.777974 29 S 14.981137 5.602838 4.939664 30 S 16.623886 9.963086 9.123523 31 Au 8.398085 5.740615 8.207484 32 S 6.672346 4.245612 9.031379 33 S 7.345683 5.300582 3.364399 34 S 7.302258 14.643066 3.382551 35 Au 9.492255 8.415656 9.348149 36 S 9.473867 7.041883 11.356213 37 Au 10.984057 8.682407 4.641692 38 S 11.408681 7.368852 2.629181 39 Au 7.115960 13.528684 8.244317 40 Au 5.516207 9.327137 5.758415 41 S 3.755385 7.896583 4.890582 42 S 6.699077 15.753074 9.140625 43 Au 5.725554 6.253299 9.783605 44 Au 5.547731 6.601628 4.111138 45 Au 8.908744 15.537190 9.897421 46 Au 9.306407 15.575504 4.141819 47 Au 15.320655 8.175993 9.900604 48 Au 15.219341 7.809728 4.180482 49 Au 11.020651 5.336810 3.762664 50 S 10.588852 3.221092 4.712741 51 Au 11.057056 3.481359 7.000834 52 Au 10.493150 5.233721 10.237408 53 S 11.578527 3.363087 9.286684 54 Au 13.603751 13.213012 3.815569 55 S 15.638841 13.912403 4.792818 56 Au 15.121146 14.164907 7.069801 57 Au 13.830988 12.792543 10.288803 58 S 14.907340 14.671414 9.354356 59 Au 5.475158 11.494546 3.751077 60 S 3.821026 12.898567 4.678531 61 Au 3.767657 12.336309 6.954989 62 Au 5.570618 11.904462 10.184438 63 S 3.403054 11.918138 9.234889 64 Au 10.011466 9.990360 7.006582 65 C 2.986739 8.603280 3.377027 66 C 6.842615 3.547020 3.582095 67 C 2.976527 8.136436 10.206742 68 C 7.212414 3.383609 10.565731 69 C 2.576632 13.450080 9.818321 70 C 2.199532 12.314827 4.046982 71 C 8.034265 11.380938 1.646016 72 C 7.542551 10.325532 12.336374 73 C 5.666062 15.681241 10.662222 74 C 11.913472 16.965510 10.377502 75 C 12.315028 16.780463 3.393039 76 C 6.011658 15.939514 3.537914 77 C 12.164810 11.104766 1.686322 78 C 15.924818 15.638392 4.227463 79 C 16.643630 14.650934 9.951811 80 C 11.467842 11.891868 12.396402 81 C 17.140189 10.890693 10.628938 82 C 15.051750 4.861948 10.381275 83 C 14.748851 4.598412 3.416926 84 C 17.204159 10.486617 3.691308 85 C 9.882559 7.594105 1.630474 86 C 11.921804 2.102290 4.119188 87 C 10.675090 1.872514 9.868121 88 C 10.827095 7.733722 12.381624 89 H 2.657627 7.774364 2.737864 90 H 3.689142 9.247997 2.836319 91 H 2.113260 9.186032 3.696669 92 H 6.414610 3.373154 4.574287 93 H 7.740620 2.933067 3.446062 94 H 6.104282 3.312588 2.806267 95 H 2.553074 7.443319 10.943378 96 H 2.773172 7.781411 9.191751 97 H 2.557531 9.140475 10.343065 98 H 7.628601 2.415029 10.262822 99 H 6.332041 3.221904 11.199782 100 H 7.972731 3.964062 11.102029 101 H 2.526973 13.412585 10.913064 102 H 1.564318 13.459626 9.395079 103 H 3.123843 14.339821 9.495799 104 H 1.996799 11.289627 4.366784 105 H 2.219672 12.370081 2.951950 106 H 1.432839 12.990315 4.446324 107 H 7.371711 11.845452 0.904759 108 H 8.828519 10.821549 1.136275 109 H 8.479863 12.152398 2.283031 110 H 8.536416 10.163022 12.772344 111 H 7.261389 9.457551 11.731270 112 H 6.807682 10.476336 13.137146 113 H 5.800610 14.731286 11.191749 114 H 4.619288 15.792352 10.352618 115 H 5.946126 16.523876 11.307440 116 H 11.667133 17.394348 9.400521 117 H 12.997698 16.819496 10.458274 118 H 11.555965 17.621751 11.180328 119 H 11.750374 17.458816 2.741184 120 H 12.530500 15.841312 2.870101 121 H 13.252272 17.260766 3.702602 122 H 5.043070 15.443436 3.403888 123 H 6.174869 16.673106 2.738896 124 H 6.047976 16.429007 4.516088 125 H 12.731981 11.474824 0.824296 126 H 11.253886 10.601249 1.345405 127 H 12.773049 10.409082 2.270867 128 H 15.977122 15.628995 3.132093 129 H 16.882296 15.969552 4.649461 130 H 15.119698 16.298868 4.560406 131 H 17.139780 15.537112 9.537375 132 H 17.158517 13.743824 9.624758 133 H 16.624920 14.703602 11.046871 134 H 10.864515 11.125713 12.899908 135 H 10.821277 12.510481 11.763814 136 H 11.970223 12.517625 13.145438 137 H 17.821991 11.683241 10.297053 138 H 17.678118 10.203245 11.293625 139 H 16.277843 11.331496 11.142753 140 H 15.574256 4.890316 9.419038 141 H 14.379497 3.994682 10.413130 142 H 15.773589 4.816413 11.207395 143 H 14.647991 3.551610 3.729783 144 H 15.645424 4.707059 2.794034 145 H 13.855960 4.907599 2.862259 146 H 17.266669 11.576238 3.585573 147 H 17.794303 9.995437 2.908347 148 H 17.564914 10.185160 4.679393 149 H 9.821740 6.774131 0.903791 150 H 9.973831 8.552047 1.102156 151 H 8.984845 7.603696 2.257494 152 H 11.901318 2.100075 3.022771 153 H 11.701074 1.098901 4.503464 154 H 12.898335 2.434413 4.480591 155 H 10.672366 1.886755 10.964520 156 H 11.224629 0.995022 9.505215 157 H 9.651392 1.855855 9.484349 158 H 11.740635 7.885953 11.797935 159 H 11.020745 7.039577 13.209427 160 H 10.481213 8.696727 12.777574 ---------------------------------------------------------------------- Energy is -20.826708347 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.368 4.544 Dihedral: 7 39 9 40 -6.649 -5.496 Dihedral: 40 9 31 10 6.020 5.258 Dihedral: 10 31 23 28 -6.645 -5.341 Dihedral: 28 23 12 14 5.663 4.829 Dihedral: 14 12 6 13 -6.331 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 151 -18979.0091184 -0.0000926 0.000957 0.018181 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617694Ha -20.4352838Ha 1.44E-02 141.1m 1 Ef -18978.611050Ha -20.4286397Ha 1.12E-02 141.1m 2 Ef -18978.618674Ha -20.4362643Ha 2.46E-03 141.2m 3 Ef -18978.618002Ha -20.4355920Ha 1.21E-03 141.2m 4 Ef -18978.617890Ha -20.4354804Ha 8.09E-04 141.3m 5 Ef -18978.617856Ha -20.4354460Ha 5.68E-04 141.3m 6 Ef -18978.617852Ha -20.4354421Ha 9.10E-05 141.4m 7 Ef -18978.617873Ha -20.4354626Ha 3.77E-05 141.4m 8 Ef -18978.617877Ha -20.4354665Ha 1.87E-05 141.4m 9 Ef -18978.617878Ha -20.4354679Ha 1.05E-05 141.5m 10 Ef -18978.617879Ha -20.4354690Ha 5.72E-06 141.5m 11 Ef -18978.617880Ha -20.4354700Ha 2.50E-06 141.6m 12 Ef -18978.617881Ha -20.4354705Ha 1.10E-06 141.6m 13 Ef -18978.617881Ha -20.4354707Ha 6.65E-07 141.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16891Ha -4.596eV Energy of Lowest Unoccupied Molecular Orbital: -0.11371Ha -3.094eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.819241 21.127204 17.706386 0.000529 -0.000294 0.000206 df S 14.425036 22.406659 21.419744 0.000200 -0.000423 0.000127 df Au 15.852211 18.602893 8.771573 0.000299 -0.000022 -0.000062 df S 13.346120 19.213267 4.954506 -0.000308 -0.000019 -0.000269 df Au 18.036352 24.270192 13.279679 0.000158 -0.000263 0.000036 df Au 21.833441 26.649292 16.241170 0.002751 0.005315 0.000343 df Au 13.687419 25.328845 10.275073 -0.004579 0.004085 -0.000566 df Au 14.651510 15.456019 13.199510 -0.000370 0.000058 0.000275 df Au 10.746234 17.602078 16.205832 -0.006182 -0.000434 0.001066 df Au 15.994009 11.201648 10.194190 -0.000933 -0.005720 -0.000390 df Au 23.320617 22.500161 13.303023 -0.000383 -0.000217 -0.000013 df Au 27.370816 20.308454 15.623511 -0.005616 -0.001414 0.000729 df Au 21.991005 26.900116 10.934086 -0.003276 -0.005033 -0.000319 df Au 27.070039 20.193461 10.312594 0.005959 0.000989 -0.001034 df Au 13.597181 20.944653 13.251977 0.000827 -0.000050 0.000329 df S 9.027372 15.605907 19.889126 0.000342 -0.000189 -0.000002 df S 29.194369 18.945966 6.515943 -0.000275 0.000208 0.000435 df Au 24.010216 16.949405 13.287582 0.000009 0.000149 0.000060 df Au 21.906549 19.505090 17.739036 -0.000221 -0.000183 0.000023 df S 24.098606 20.835565 21.569037 0.000348 0.000178 -0.000073 df Au 20.190802 21.722935 8.831515 -0.000375 -0.000399 -0.000177 df S 21.992855 23.706771 5.100635 -0.000336 0.000999 0.001040 df Au 24.092921 12.478252 16.253504 0.003170 -0.005248 0.000881 df S 21.396373 31.157667 9.284713 -0.000336 -0.000105 0.000664 df S 21.033649 28.961447 20.052617 -0.000241 0.000024 -0.000188 df Au 19.810104 13.281575 13.212737 -0.000128 0.000851 -0.000440 df S 26.494326 12.019670 20.070979 -0.000021 -0.000051 -0.000002 df Au 24.306841 12.226395 10.922687 -0.003437 0.005349 -0.000410 df S 28.308965 10.593182 9.328965 0.000316 -0.000004 0.000299 df S 31.414866 18.827285 17.248683 -0.000167 -0.000025 -0.000550 df Au 15.871928 10.843200 15.506654 0.000594 0.005542 0.000805 df S 12.609831 8.021053 17.071703 0.000142 0.000066 -0.000775 df S 13.881138 10.008161 6.358474 0.000378 0.000214 0.000125 df S 13.792092 27.676962 6.394810 0.000403 -0.000028 -0.000196 df Au 17.938147 15.900942 17.666617 0.000181 -0.000464 0.000201 df S 17.909177 13.308937 21.458200 0.000410 0.000756 -0.000157 df Au 20.754863 16.406987 8.769964 0.000029 -0.000376 -0.000161 df S 21.552615 13.927570 4.971210 0.000158 -0.000084 0.000070 df Au 13.447156 25.566468 15.578886 0.004494 -0.003391 0.000622 df Au 10.423686 17.627168 10.884465 0.005500 -0.000153 -0.000519 df S 7.099879 14.924269 9.238250 -0.000040 0.000122 0.000052 df S 12.658304 29.765218 17.280924 0.000141 0.000281 -0.000436 df Au 10.816351 11.818079 18.484640 0.000057 0.000145 0.000097 df Au 10.486195 12.470635 7.769482 0.000092 -0.000181 -0.000206 df Au 16.837661 29.361963 18.705527 0.000054 -0.000116 0.000213 df Au 17.584687 29.435143 7.825396 -0.000093 -0.000193 -0.000177 df Au 28.950191 15.445455 18.710703 0.000097 0.000036 -0.000038 df Au 28.762994 14.762833 7.897763 -0.000008 -0.000163 -0.000044 df Au 20.825097 10.085021 7.110700 -0.000358 -0.000257 -0.000246 df S 20.013250 6.083786 8.906845 -0.000096 0.000159 0.000316 df Au 20.894506 6.576508 13.231259 -0.000138 0.000051 0.000117 df Au 19.831861 9.888753 19.345156 0.000249 -0.000030 0.000093 df S 21.876587 6.348706 17.551092 0.000088 0.000046 -0.000344 df Au 25.708408 24.966766 7.214007 0.000559 -0.000512 0.000242 df S 29.551201 26.290769 9.056410 -0.000227 -0.000565 -0.000094 df Au 28.575230 26.766702 13.361765 0.000082 0.000084 0.000062 df Au 26.135192 24.171493 19.441613 -0.000478 -0.000480 0.000026 df S 28.173343 27.726187 17.677301 -0.000281 -0.000043 0.000266 df Au 10.346736 21.724034 7.088437 0.000299 0.000063 0.000474 df S 7.220734 24.374316 8.845645 0.000294 0.000120 0.000019 df Au 7.121320 23.311759 13.146041 -0.000259 -0.000031 0.000069 df Au 10.525975 22.496755 19.247175 -0.000041 0.000056 -0.000402 df S 6.430681 22.525666 17.453836 -0.000312 -0.000050 -0.000124 df Au 18.916485 18.878657 13.241714 -0.000189 0.000138 -0.000121 df C 5.651859 16.257367 6.373877 -0.000191 -0.000040 0.000063 df C 12.930694 6.692300 6.772532 0.000026 -0.000551 -0.000088 df C 5.617853 15.375818 19.279578 -0.000330 0.000092 0.000031 df C 13.631174 6.403339 19.974976 0.000108 -0.000028 -0.000056 df C 4.875961 25.427396 18.552111 -0.000181 -0.000136 -0.000156 df C 4.156386 23.263509 7.653473 -0.000249 0.000077 -0.000134 df C 15.182511 21.514130 3.113980 -0.000200 -0.000342 0.000148 df C 14.250974 19.502201 23.306402 -0.000071 0.000513 -0.000372 df C 10.711316 29.625390 20.157531 -0.000129 0.000008 -0.000161 df C 22.519058 32.068132 19.607252 0.000410 0.000449 0.000026 df C 23.272240 31.705054 6.405262 0.000197 0.000183 0.000085 df C 11.351689 30.126547 6.687813 -0.000374 0.000267 -0.000165 df C 22.991910 20.980040 3.191387 0.000558 -0.000867 -0.000743 df C 30.083545 29.557425 7.991459 0.000445 0.000909 0.000014 df C 31.457276 27.679406 18.802930 0.000571 0.000121 0.000147 df C 21.663841 22.481803 23.419619 0.000412 -0.000446 -0.000225 df C 32.383125 20.578484 20.094759 0.000444 0.000296 0.000450 df C 28.444560 9.180720 19.615832 0.000087 0.000318 0.000375 df C 27.867635 8.699018 6.447218 -0.000009 -0.000279 -0.000202 df C 32.521816 19.821328 6.979472 0.000327 0.000194 -0.000134 df C 18.667594 14.347842 3.085558 0.000754 0.000251 0.000446 df C 22.536464 3.975672 7.788195 0.000553 -0.000459 -0.000349 df C 20.161384 3.537710 18.646186 0.000042 0.000076 0.000048 df C 20.470563 14.617165 23.392280 -0.000636 -0.000433 -0.000360 df H 5.039532 14.691037 5.161307 0.000012 -0.000215 -0.000039 df H 6.978583 17.481603 5.359100 -0.000046 0.000089 0.000109 df H 3.995487 17.351318 6.974087 -0.000368 0.000012 0.000117 df H 12.120274 6.366386 8.647290 -0.000024 0.000006 -0.000418 df H 14.630522 5.535996 6.518836 -0.000617 0.000337 -0.000377 df H 11.537803 6.246170 5.305238 0.000334 0.000037 0.000369 df H 4.813937 14.070593 20.673037 0.000521 0.000282 -0.000328 df H 5.236412 14.700718 17.362707 -0.000057 0.000139 0.000370 df H 4.829001 17.274631 19.530915 0.000421 -0.000532 0.000107 df H 14.412423 4.569079 19.408713 -0.000095 0.000011 0.000051 df H 11.970077 6.105152 21.178120 -0.000262 0.000154 -0.000214 df H 15.073195 7.498546 20.982411 0.000424 -0.000015 0.000065 df H 4.786411 25.361586 20.621171 0.000167 0.000014 -0.000258 df H 2.961594 25.447207 17.755643 -0.000095 -0.000164 -0.000059 df H 5.915176 27.102493 17.934571 -0.000201 -0.000437 0.000040 df H 3.775973 21.327573 8.264446 0.000014 0.000337 -0.000144 df H 4.197955 23.363009 5.584016 0.000095 -0.000190 0.000146 df H 2.706576 24.541637 8.403245 0.000354 0.000117 0.000327 df H 13.929611 22.394792 1.715200 -0.000219 0.000396 -0.000192 df H 16.682888 20.460273 2.146359 -0.000055 0.000234 -0.000122 df H 16.026676 22.970182 4.319020 0.000457 0.000607 0.000139 df H 16.128891 19.194993 24.130013 0.000084 0.000054 0.000071 df H 13.718175 17.864751 22.159194 -0.000138 -0.000385 0.000056 df H 12.861662 19.785780 24.819301 0.000051 -0.000206 0.000039 df H 10.961655 27.827006 21.154227 -0.000079 -0.000336 0.000063 df H 8.732305 29.844321 19.577492 -0.000068 0.000244 0.000067 df H 11.245868 31.213756 21.379613 -0.000082 0.000303 -0.000091 df H 22.047666 32.879824 17.763706 0.000213 0.000056 0.000227 df H 24.567267 31.790279 19.753966 -0.000399 0.000048 0.000197 df H 21.848023 33.305079 21.127805 -0.000205 -0.000539 -0.000291 df H 22.202287 32.980399 5.169272 -0.000547 -0.000018 -0.000101 df H 23.687559 29.931004 5.419269 0.000300 -0.000044 -0.000370 df H 25.042032 32.619421 6.984787 0.000356 0.000205 0.000070 df H 9.522317 29.187122 6.441931 0.000760 0.000244 -0.000022 df H 11.654972 31.509468 5.174769 -0.000144 -0.000421 0.000344 df H 11.423307 31.055038 8.533396 -0.000140 -0.000226 -0.000563 df H 24.063950 21.678247 1.562223 -0.000736 -0.000445 0.000174 df H 21.270604 20.026580 2.548534 0.000685 0.000303 0.000256 df H 24.142262 19.665317 4.295794 -0.000324 0.000363 0.000160 df H 30.178171 29.540274 5.922269 -0.000230 -0.000178 0.000454 df H 31.892820 30.188091 8.783668 0.000168 -0.000055 -0.000058 df H 28.558678 30.798809 8.623409 0.000269 -0.000242 -0.000194 df H 32.394283 29.356230 18.024231 -0.000522 0.000136 -0.000256 df H 32.427089 25.965574 18.178250 -0.000340 0.000163 -0.000150 df H 31.421864 27.773713 20.872361 -0.000319 -0.000080 -0.000296 df H 20.520642 21.037428 24.373393 -0.000137 0.000129 0.000525 df H 20.445074 23.653624 22.222747 -0.000651 0.000496 -0.000356 df H 22.614915 23.663674 24.834811 0.000425 0.000311 0.000269 df H 33.678181 22.071899 19.469468 -0.000009 0.000012 -0.000197 df H 33.389982 19.276994 21.357124 0.000438 -0.000489 0.000039 df H 30.752829 21.419306 21.058864 0.000006 0.000560 0.000051 df H 29.429175 9.233010 17.796070 -0.000011 0.000034 -0.000122 df H 27.172205 7.543722 19.678061 -0.000041 -0.000229 -0.000162 df H 29.811340 9.093089 21.174419 0.000157 -0.000138 0.000393 df H 27.683175 6.719357 7.035047 -0.000083 -0.000054 0.000017 df H 29.557897 8.912015 5.265333 0.000205 0.000056 0.000284 df H 26.175715 9.280354 5.404824 -0.000043 -0.000246 -0.000015 df H 32.637893 21.880443 6.787152 -0.000247 -0.000742 -0.000183 df H 33.638151 18.896732 5.499090 -0.000152 0.000302 0.000482 df H 33.199983 19.245692 8.845456 -0.000090 0.000147 -0.000625 df H 18.554364 12.798783 1.711063 -0.000064 -0.000286 -0.000025 df H 18.834398 16.157750 2.085163 -0.000293 0.000006 -0.000460 df H 16.969631 14.362608 4.269113 -0.000604 0.000097 0.000102 df H 22.497844 3.969235 5.716721 0.000055 0.000102 0.000128 df H 22.122095 2.079777 8.514687 -0.000413 0.000618 0.000010 df H 24.381562 4.605489 8.469100 -0.000436 -0.000113 -0.000087 df H 20.154940 3.562183 20.718331 0.000074 0.000253 0.000055 df H 21.193294 1.876039 17.958570 0.000123 0.000099 -0.000031 df H 18.226407 3.514093 17.922099 0.000326 -0.000211 -0.000133 df H 22.194926 14.906123 22.286871 -0.000045 0.000008 -0.000130 df H 20.838042 13.304240 24.954849 -0.000095 -0.000003 0.000123 df H 19.818602 16.435842 24.143649 0.000166 0.000073 0.000037 df binding energy -20.8267935Ha -566.72613eV -13069.271kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.1373227Ha Electrostatic = -1.9540370Ha Exchange-correlation = 7.3499667Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3913228Ha ===================== Total DFT-D energy = -18979.0092036Ha Total Energy Binding E Time Iter Ef -18979.009204Ha -20.8267935Ha 141.9m 15 Df binding energy extrapolated to T=0K -20.8267935 Ha -566.72613 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 152 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.900359 11.180035 9.369816 2 S 7.633400 11.857094 11.334840 3 Au 8.388629 9.844227 4.641717 4 S 7.062462 10.167223 2.621812 5 Au 9.544426 12.843232 7.027304 6 Au 11.553759 14.102198 8.594457 7 Au 7.243070 13.403448 5.437335 8 Au 7.753245 8.178973 6.984880 9 Au 5.686662 9.314618 8.575757 10 Au 8.463665 5.927657 5.394533 11 Au 12.340739 11.906572 7.039656 12 Au 14.484012 10.746771 8.267606 13 Au 11.637139 14.234929 5.786069 14 Au 14.324848 10.685919 5.457190 15 Au 7.195319 11.083433 7.012644 16 S 4.777079 8.258290 10.524872 17 S 15.448995 10.025774 3.448089 18 Au 12.705659 8.969239 7.031486 19 Au 11.592446 10.321649 9.387093 20 S 12.752433 11.025706 11.413843 21 Au 10.684512 11.495282 4.673436 22 S 11.638118 12.545083 2.699140 23 Au 12.749425 6.603207 8.600984 24 S 11.322473 16.487927 4.913258 25 S 11.130528 15.325738 10.611388 26 Au 10.483056 7.028307 6.991879 27 S 14.020193 6.360535 10.621104 28 Au 12.862626 6.469930 5.780037 29 S 14.980459 5.605671 4.936676 30 S 16.624031 9.962970 9.127610 31 Au 8.399063 5.737974 8.205768 32 S 6.672835 4.244558 9.033956 33 S 7.345582 5.296091 3.364759 34 S 7.298461 14.646017 3.383988 35 Au 9.492459 8.414416 9.348771 36 S 9.477128 7.042786 11.355190 37 Au 10.983001 8.682204 4.640865 38 S 11.405153 7.370153 2.630651 39 Au 7.115929 13.529192 8.243991 40 Au 5.515977 9.327896 5.759811 41 S 3.757094 7.897583 4.888671 42 S 6.698486 15.751075 9.144671 43 Au 5.723766 6.253858 9.781650 44 Au 5.549056 6.599176 4.111433 45 Au 8.910106 15.537682 9.898539 46 Au 9.305416 15.576407 4.141021 47 Au 15.319781 8.173383 9.901277 48 Au 15.220721 7.812155 4.179316 49 Au 11.020167 5.336763 3.762820 50 S 10.590556 3.219401 4.713300 51 Au 11.056896 3.480138 7.001681 52 Au 10.494569 5.232903 10.237016 53 S 11.576591 3.359591 9.287638 54 Au 13.604304 13.211843 3.817488 55 S 15.637822 13.912476 4.792446 56 Au 15.121361 14.164329 7.070741 57 Au 13.830148 12.791003 10.288058 58 S 14.908691 14.672066 9.354425 59 Au 5.475257 11.495864 3.751039 60 S 3.821048 12.898333 4.680914 61 Au 3.768440 12.336052 6.956585 62 Au 5.570106 11.904770 10.185167 63 S 3.402970 11.920069 9.236172 64 Au 10.010173 9.990155 7.007214 65 C 2.990835 8.603028 3.372911 66 C 6.842629 3.541412 3.583870 67 C 2.972840 8.136532 10.202313 68 C 7.213306 3.388501 10.570302 69 C 2.580247 13.455598 9.817355 70 C 2.199465 12.310519 4.050043 71 C 8.034239 11.384787 1.647847 72 C 7.541291 10.320120 12.333217 73 C 5.668184 15.677081 10.666906 74 C 11.916573 16.969725 10.375711 75 C 12.315139 16.777592 3.389519 76 C 6.007055 15.942282 3.539038 77 C 12.166795 11.102159 1.688809 78 C 15.919527 15.641116 4.228898 79 C 16.646474 14.647311 9.950082 80 C 11.464011 11.896858 12.393128 81 C 17.136412 10.889665 10.633689 82 C 15.052213 4.858228 10.380251 83 C 14.746917 4.603322 3.411721 84 C 17.209804 10.488995 3.693378 85 C 9.878465 7.592551 1.632807 86 C 11.925783 2.103835 4.121335 87 C 10.668945 1.872075 9.867136 88 C 10.832555 7.735070 12.378661 89 H 2.666806 7.774162 2.731246 90 H 3.692907 9.250866 2.835914 91 H 2.114321 9.181922 3.690528 92 H 6.413773 3.368946 4.575949 93 H 7.742139 2.929523 3.449620 94 H 6.105543 3.305331 2.807411 95 H 2.547426 7.445837 10.939700 96 H 2.770990 7.779285 9.187949 97 H 2.555397 9.141341 10.335315 98 H 7.626726 2.417853 10.270649 99 H 6.334292 3.230707 11.206979 100 H 7.976391 3.968059 11.103414 101 H 2.532860 13.420773 10.912254 102 H 1.567208 13.466082 9.395882 103 H 3.130176 14.342022 9.490566 104 H 1.998159 11.286065 4.373356 105 H 2.221462 12.363172 2.954934 106 H 1.432258 12.986875 4.446806 107 H 7.371233 11.850814 0.907645 108 H 8.828204 10.827110 1.135804 109 H 8.480952 12.155297 2.285527 110 H 8.535041 10.157553 12.769053 111 H 7.259346 9.453619 11.726141 112 H 6.806098 10.470184 13.133808 113 H 5.800658 14.725417 11.194335 114 H 4.620937 15.792934 10.359963 115 H 5.951057 16.517609 11.313604 116 H 11.667122 17.399253 9.400148 117 H 13.000438 16.822691 10.453349 118 H 11.561476 17.624289 11.180353 119 H 11.748945 17.452476 2.735461 120 H 12.534917 15.838805 2.867754 121 H 13.251673 17.261454 3.696190 122 H 5.038993 15.445160 3.408923 123 H 6.167545 16.674093 2.738370 124 H 6.044954 16.433618 4.515679 125 H 12.734094 11.471634 0.826693 126 H 11.255919 10.597610 1.348626 127 H 12.775535 10.406437 2.273236 128 H 15.969601 15.632040 3.133930 129 H 16.876953 15.974850 4.648117 130 H 15.112601 16.298028 4.563312 131 H 17.142316 15.534648 9.538012 132 H 17.159676 13.740390 9.619515 133 H 16.627734 14.697216 11.045178 134 H 10.859056 11.132528 12.897844 135 H 10.819067 12.516959 11.759771 136 H 11.967297 12.522277 13.142016 137 H 17.821726 11.679946 10.302799 138 H 17.669218 10.200946 11.301703 139 H 16.273696 11.334609 11.143871 140 H 15.573249 4.885898 9.417275 141 H 14.378912 3.991966 10.413181 142 H 15.775482 4.811855 11.205020 143 H 14.649305 3.555731 3.722787 144 H 15.641366 4.716035 2.786294 145 H 13.851592 4.910952 2.860110 146 H 17.271229 11.578632 3.591606 147 H 17.800543 9.999720 2.909993 148 H 17.568675 10.184382 4.680814 149 H 9.818546 6.772824 0.905456 150 H 9.966734 8.550313 1.103420 151 H 8.979942 7.600365 2.259117 152 H 11.905346 2.100429 3.025159 153 H 11.706509 1.100570 4.505778 154 H 12.902167 2.437120 4.481655 155 H 10.665535 1.885026 10.963669 156 H 11.215008 0.992757 9.503266 157 H 9.644999 1.859578 9.483966 158 H 11.745049 7.887980 11.793704 159 H 11.027017 7.040301 13.205537 160 H 10.487552 8.697473 12.776269 ---------------------------------------------------------------------- Energy is -20.826793528 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.343 4.544 Dihedral: 7 39 9 40 -6.658 -5.496 Dihedral: 40 9 31 10 5.984 5.258 Dihedral: 10 31 23 28 -6.637 -5.341 Dihedral: 28 23 12 14 5.677 4.829 Dihedral: 14 12 6 13 -6.325 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 152 -18979.0092036 -0.0000852 0.001040 0.018223 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617748Ha -20.4353379Ha 1.44E-02 142.0m 1 Ef -18978.611080Ha -20.4286701Ha 1.12E-02 142.1m 2 Ef -18978.618720Ha -20.4363096Ha 2.46E-03 142.1m 3 Ef -18978.618039Ha -20.4356285Ha 1.21E-03 142.2m 4 Ef -18978.617927Ha -20.4355168Ha 8.11E-04 142.2m 5 Ef -18978.617891Ha -20.4354814Ha 5.67E-04 142.3m 6 Ef -18978.617887Ha -20.4354770Ha 9.08E-05 142.3m 7 Ef -18978.617907Ha -20.4354974Ha 3.77E-05 142.3m 8 Ef -18978.617911Ha -20.4355014Ha 1.88E-05 142.4m 9 Ef -18978.617913Ha -20.4355028Ha 1.05E-05 142.4m 10 Ef -18978.617914Ha -20.4355038Ha 5.96E-06 142.5m 11 Ef -18978.617915Ha -20.4355047Ha 2.53E-06 142.5m 12 Ef -18978.617915Ha -20.4355053Ha 1.12E-06 142.6m 13 Ef -18978.617916Ha -20.4355055Ha 6.78E-07 142.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16884Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11381Ha -3.097eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.817760 21.127335 17.702384 0.000536 -0.000230 -0.000034 df S 14.426839 22.402753 21.418873 0.000450 0.000050 -0.000146 df Au 15.847977 18.601789 8.774014 0.000123 -0.000102 0.000029 df S 13.349510 19.217851 4.953834 0.000063 0.000035 -0.000327 df Au 18.037417 24.269447 13.281984 0.000149 -0.000337 0.000158 df Au 21.831740 26.651500 16.241436 0.002668 0.005263 0.000266 df Au 13.689753 25.329550 10.276287 -0.004495 0.004011 -0.000496 df Au 14.652757 15.451892 13.196817 -0.000272 0.000020 0.000132 df Au 10.743030 17.601065 16.203708 -0.006269 -0.000413 0.001001 df Au 15.995663 11.196261 10.194319 -0.000876 -0.005706 -0.000217 df Au 23.321148 22.499190 13.304068 -0.000392 -0.000248 0.000016 df Au 27.374868 20.306748 15.618566 -0.005636 -0.001390 0.000468 df Au 21.992429 26.900741 10.935942 -0.003249 -0.005006 -0.000239 df Au 27.074331 20.193874 10.313466 0.005954 0.001070 -0.000894 df Au 13.597769 20.942649 13.252684 0.000830 -0.000277 0.000316 df S 9.021551 15.604969 19.885320 0.000640 -0.000193 -0.000012 df S 29.202718 18.952770 6.515103 -0.000473 0.000343 0.000350 df Au 24.009861 16.947273 13.287287 0.000010 -0.000076 0.000025 df Au 21.905276 19.505749 17.737556 -0.000242 -0.000171 -0.000030 df S 24.091526 20.841065 21.568467 0.000369 0.000394 -0.000149 df Au 20.189596 21.722756 8.833050 -0.000343 -0.000378 -0.000189 df S 21.996167 23.702827 5.102109 -0.000139 0.000935 0.000905 df Au 24.092249 12.473405 16.253549 0.003079 -0.005286 0.000669 df S 21.398962 31.155389 9.276227 -0.000118 -0.000012 0.000218 df S 21.038943 28.967981 20.053114 -0.000155 -0.000070 -0.000035 df Au 19.810413 13.283952 13.213270 -0.000157 0.000926 -0.000345 df S 26.495293 12.012082 20.072345 0.000000 -0.000132 0.000179 df Au 24.308983 12.226208 10.926597 -0.003352 0.005431 -0.000205 df S 28.307233 10.598183 9.322600 0.000223 0.000171 0.000418 df S 31.415697 18.826838 17.257323 0.000238 0.000454 -0.000127 df Au 15.874579 10.838454 15.502741 0.000783 0.005630 0.000559 df S 12.610420 8.018909 17.077894 0.000155 -0.000364 -0.000406 df S 13.880410 9.999215 6.358712 0.000425 0.000331 0.000040 df S 13.784449 27.682634 6.397501 0.000178 -0.000051 -0.000190 df Au 17.938259 15.899416 17.668216 0.000223 -0.000606 0.000354 df S 17.915014 13.309474 21.457356 0.000115 0.000605 -0.000477 df Au 20.752747 16.408107 8.767329 0.000124 -0.000498 -0.000468 df S 21.545800 13.929565 4.973145 0.000100 0.000134 0.000355 df Au 13.446779 25.566650 15.578151 0.004501 -0.003322 0.000519 df Au 10.423869 17.628509 10.887305 0.005619 -0.000062 -0.000217 df S 7.102893 14.925918 9.234250 -0.000112 0.000236 0.000120 df S 12.657049 29.761234 17.289391 -0.000155 0.000242 -0.000132 df Au 10.812994 11.818901 18.481161 -0.000049 0.000290 0.000104 df Au 10.488498 12.466359 7.769830 0.000163 -0.000219 -0.000224 df Au 16.840188 29.362812 18.707223 -0.000011 -0.000126 0.000145 df Au 17.582948 29.436963 7.824114 0.000104 -0.000132 -0.000081 df Au 28.948499 15.440101 18.712044 -0.000024 -0.000181 -0.000031 df Au 28.765618 14.767252 7.895085 -0.000027 -0.000462 0.000028 df Au 20.825312 10.085255 7.111929 -0.000278 -0.000113 -0.000368 df S 20.016259 6.080237 8.907212 -0.000033 -0.000306 0.000211 df Au 20.894785 6.573396 13.232500 -0.000098 0.000065 0.000111 df Au 19.833802 9.887221 19.344020 0.000257 -0.000017 0.000039 df S 21.872992 6.342021 17.553458 -0.000077 -0.000196 -0.000200 df Au 25.708815 24.965407 7.217046 0.000623 -0.000426 0.000348 df S 29.549861 26.291605 9.055751 -0.000406 -0.000824 -0.000327 df Au 28.575884 26.766226 13.363329 0.000080 0.000102 0.000306 df Au 26.134991 24.169022 19.439918 -0.000611 -0.000949 0.000230 df S 28.176215 27.727616 17.676975 -0.000309 0.000382 0.000040 df Au 10.346287 21.726116 7.088330 0.000136 0.000140 0.000423 df S 7.220338 24.373767 8.850116 0.000478 0.000256 0.000251 df Au 7.122570 23.311681 13.149025 -0.000304 -0.000003 0.000009 df Au 10.524990 22.497328 19.249150 -0.000261 0.000094 -0.000406 df S 6.430694 22.529054 17.456547 -0.000127 -0.000195 -0.000246 df Au 18.914449 18.877893 13.242952 -0.000332 0.000197 0.000047 df C 5.659736 16.256914 6.365859 -0.000299 0.000040 -0.000106 df C 12.930889 6.681968 6.775811 -0.000098 -0.000651 -0.000111 df C 5.611087 15.375966 19.271190 -0.000460 0.000016 0.000074 df C 13.632358 6.412551 19.984016 -0.000044 0.000261 -0.000257 df C 4.883192 25.438069 18.550273 -0.000276 0.000061 -0.000090 df C 4.156563 23.255109 7.659570 -0.000399 -0.000043 -0.000147 df C 15.182493 21.522110 3.116752 -0.000326 -0.000315 0.000259 df C 14.248598 19.491128 23.301395 -0.000045 -0.000166 0.000005 df C 10.715720 29.617844 20.166944 0.000173 -0.000061 -0.000337 df C 22.524391 32.075538 19.603940 0.000493 0.000705 0.000005 df C 23.271856 31.699591 6.398213 -0.000190 0.000014 0.000484 df C 11.343334 30.131581 6.689986 -0.000361 0.000340 -0.000246 df C 22.994733 20.975318 3.196770 0.000358 -0.000306 -0.000403 df C 30.072853 29.561644 7.994318 0.000442 0.000976 0.000082 df C 31.461861 27.672258 18.799396 0.000620 0.000038 0.000076 df C 21.656363 22.492157 23.414297 0.000230 -0.000326 -0.000229 df C 32.375793 20.576152 20.103306 0.000191 -0.000052 0.000050 df C 28.444951 9.173116 19.613550 0.000180 0.000098 0.000293 df C 27.864095 8.708437 6.437290 0.000011 -0.000269 -0.000199 df C 32.532230 19.825872 6.983445 0.000667 0.000238 -0.000193 df C 18.658995 14.344173 3.088850 0.000689 0.000148 0.000524 df C 22.543310 3.979183 7.792691 0.000193 -0.000114 -0.000093 df C 20.149591 3.536887 18.644135 0.000274 0.000271 -0.000150 df C 20.481915 14.620185 23.387660 -0.000189 -0.000089 -0.000109 df H 5.057307 14.690638 5.148742 0.000052 -0.000115 -0.000020 df H 6.985964 17.486859 5.358347 -0.000131 -0.000033 0.000214 df H 3.997596 17.343390 6.961962 -0.000247 -0.000092 0.000100 df H 12.119007 6.359095 8.650947 -0.000079 0.000033 -0.000251 df H 14.634267 5.528805 6.526193 -0.000372 0.000288 -0.000423 df H 11.539944 6.231438 5.307123 0.000171 -0.000052 0.000223 df H 4.801963 14.075184 20.666194 0.000396 0.000228 -0.000301 df H 5.233184 14.696542 17.354911 -0.000053 0.000114 0.000301 df H 4.824739 17.276939 19.515982 0.000400 -0.000428 0.000111 df H 14.408467 4.574429 19.423845 -0.000117 0.000113 0.000064 df H 11.974497 6.121615 21.192662 -0.000097 0.000160 -0.000283 df H 15.079295 7.506354 20.984862 0.000316 -0.000170 0.000009 df H 4.797349 25.377529 20.619748 0.000134 -0.000050 -0.000193 df H 2.967295 25.459274 17.757215 -0.000142 -0.000195 -0.000048 df H 5.926945 27.107445 17.924161 -0.000086 -0.000419 -0.000059 df H 3.777987 21.320498 8.277348 -0.000021 0.000169 -0.000043 df H 4.201194 23.349771 5.589714 0.000172 -0.000093 0.000043 df H 2.705427 24.535321 8.403648 0.000335 0.000194 0.000330 df H 13.929744 22.405504 1.719722 -0.000137 0.000379 -0.000225 df H 16.682123 20.470853 2.145589 -0.000163 0.000287 -0.000099 df H 16.027805 22.974871 4.324074 0.000396 0.000438 0.000079 df H 16.126252 19.183898 24.124336 -0.000004 0.000219 0.000005 df H 13.714462 17.857951 22.148911 -0.000197 -0.000350 0.000009 df H 12.858388 19.773923 24.813481 0.000043 -0.000204 0.000032 df H 10.962123 27.816299 21.158929 -0.000066 -0.000323 0.000056 df H 8.736011 29.845648 19.591465 -0.000137 0.000334 0.000055 df H 11.255590 31.201587 21.392210 -0.000158 0.000265 -0.000187 df H 22.046831 32.888366 17.762668 0.000227 0.000048 0.000254 df H 24.572596 31.795691 19.744126 -0.000456 0.000027 0.000215 df H 21.859445 33.311140 21.128007 -0.000148 -0.000569 -0.000310 df H 22.199979 32.968299 5.157829 -0.000405 -0.000093 -0.000012 df H 23.695182 29.926168 5.415524 0.000365 0.000210 -0.000318 df H 25.039861 32.620877 6.972241 0.000374 0.000150 -0.000098 df H 9.514200 29.189579 6.451556 0.000766 0.000236 0.000012 df H 11.640567 31.512160 5.173426 -0.000208 -0.000330 0.000342 df H 11.418292 31.063713 8.533313 -0.000167 -0.000290 -0.000671 df H 24.068516 21.672800 1.567398 -0.000493 -0.000343 0.000053 df H 21.273425 20.018769 2.554175 0.000318 0.000010 0.000173 df H 24.147193 19.658949 4.299200 -0.000073 0.000049 0.000189 df H 30.164149 29.546863 5.925396 -0.000180 -0.000172 0.000628 df H 31.882371 30.197307 8.781444 0.000133 0.000012 -0.000236 df H 28.545385 30.797938 8.629647 0.000273 -0.000261 -0.000234 df H 32.399380 29.351371 18.025915 -0.000548 0.000209 -0.000230 df H 32.429967 25.959132 18.168367 -0.000212 0.000009 -0.000220 df H 31.427422 27.761425 20.869298 -0.000367 -0.000012 -0.000213 df H 20.510557 21.050643 24.368875 -0.000055 0.000186 0.000577 df H 20.442080 23.665418 22.215291 -0.000490 0.000444 -0.000265 df H 22.607720 23.672893 24.829498 0.000334 0.000176 0.000164 df H 33.678326 22.065362 19.481210 0.000077 0.000160 -0.000302 df H 33.372563 19.273458 21.373008 0.000435 -0.000576 0.000112 df H 30.744903 21.424577 21.060290 0.000030 0.000582 0.000085 df H 29.426480 9.225663 17.792755 -0.000062 0.000055 0.000060 df H 27.171021 7.538205 19.678082 -0.000004 -0.000003 -0.000129 df H 29.814452 9.084529 21.169255 0.000118 -0.000144 0.000274 df H 27.686207 6.726971 7.021343 -0.000154 -0.000081 0.000033 df H 29.549976 8.929505 5.250051 0.000286 0.000055 0.000172 df H 26.167443 9.287000 5.400895 -0.000044 -0.000269 -0.000046 df H 32.646499 21.885977 6.798845 -0.000355 -0.000652 -0.000141 df H 33.650881 18.905203 5.501829 -0.000002 0.000232 0.000409 df H 33.206470 19.243958 8.848997 -0.000142 0.000117 -0.000598 df H 18.547362 12.796576 1.713008 -0.000127 -0.000130 -0.000038 df H 18.821243 16.154078 2.088025 -0.000313 -0.000101 -0.000491 df H 16.961534 14.355627 4.272452 -0.000507 0.000102 -0.000002 df H 22.505491 3.969571 5.721249 0.000076 0.000075 0.000190 df H 22.133067 2.082484 8.519199 -0.000415 0.000658 -0.000058 df H 24.389021 4.610925 8.471149 -0.000296 -0.000181 -0.000159 df H 20.141664 3.558009 20.716449 -0.000007 0.000240 0.000069 df H 21.175071 1.871926 17.954886 0.000142 0.000093 -0.000019 df H 18.213976 3.521420 17.921439 0.000309 -0.000161 -0.000048 df H 22.203278 14.909920 22.278660 -0.000129 0.000014 -0.000060 df H 20.850615 13.305626 24.947950 -0.000221 0.000059 0.000007 df H 19.830844 16.437436 24.141740 0.000261 -0.000081 0.000033 df binding energy -20.8268622Ha -566.72800eV -13069.314kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.1585510Ha Electrostatic = -1.9323813Ha Exchange-correlation = 7.3495045Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3913567Ha ===================== Total DFT-D energy = -18979.0092722Ha Total Energy Binding E Time Iter Ef -18979.009272Ha -20.8268622Ha 142.9m 15 Df binding energy extrapolated to T=0K -20.8268622 Ha -566.72800 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 153 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.899575 11.180104 9.367698 2 S 7.634354 11.855027 11.334379 3 Au 8.386388 9.843643 4.643008 4 S 7.064256 10.169649 2.621456 5 Au 9.544990 12.842838 7.028523 6 Au 11.552860 14.103366 8.594598 7 Au 7.244306 13.403820 5.437977 8 Au 7.753905 8.176789 6.983455 9 Au 5.684967 9.314082 8.574633 10 Au 8.464540 5.924806 5.394601 11 Au 12.341020 11.906059 7.040210 12 Au 14.486156 10.745868 8.264989 13 Au 11.637892 14.235259 5.787051 14 Au 14.327119 10.686138 5.457651 15 Au 7.195630 11.082373 7.013018 16 S 4.773999 8.257794 10.522858 17 S 15.453413 10.029374 3.447644 18 Au 12.705471 8.968111 7.031330 19 Au 11.591773 10.321998 9.386311 20 S 12.748687 11.028616 11.413541 21 Au 10.683874 11.495188 4.674249 22 S 11.639870 12.542996 2.699920 23 Au 12.749069 6.600642 8.601008 24 S 11.323843 16.486722 4.908768 25 S 11.133329 15.329195 10.611651 26 Au 10.483219 7.029565 6.992161 27 S 14.020705 6.356520 10.621827 28 Au 12.863760 6.469831 5.782106 29 S 14.979543 5.608317 4.933307 30 S 16.624471 9.962734 9.132182 31 Au 8.400465 5.735463 8.203697 32 S 6.673147 4.243424 9.037232 33 S 7.345196 5.291357 3.364885 34 S 7.294416 14.649019 3.385412 35 Au 9.492518 8.413609 9.349617 36 S 9.480217 7.043070 11.354744 37 Au 10.981881 8.682797 4.639471 38 S 11.401546 7.371208 2.631675 39 Au 7.115729 13.529289 8.243603 40 Au 5.516074 9.328605 5.761314 41 S 3.758689 7.898456 4.886554 42 S 6.697822 15.748967 9.149152 43 Au 5.721990 6.254293 9.779809 44 Au 5.550274 6.596913 4.111617 45 Au 8.911444 15.538131 9.899436 46 Au 9.304496 15.577370 4.140343 47 Au 15.318886 8.170549 9.901987 48 Au 15.222110 7.814493 4.177899 49 Au 11.020280 5.336887 3.763471 50 S 10.592148 3.217523 4.713493 51 Au 11.057044 3.478491 7.002338 52 Au 10.495596 5.232092 10.236414 53 S 11.574689 3.356053 9.288890 54 Au 13.604519 13.211125 3.819096 55 S 15.637113 13.912918 4.792097 56 Au 15.121706 14.164077 7.071569 57 Au 13.830041 12.789696 10.287161 58 S 14.910211 14.672823 9.354252 59 Au 5.475020 11.496965 3.750983 60 S 3.820838 12.898042 4.683279 61 Au 3.769102 12.336010 6.958165 62 Au 5.569585 11.905073 10.186212 63 S 3.402976 11.921862 9.237607 64 Au 10.009095 9.989751 7.007868 65 C 2.995003 8.602788 3.368668 66 C 6.842732 3.535945 3.585605 67 C 2.969259 8.136611 10.197874 68 C 7.213933 3.393376 10.575086 69 C 2.584074 13.461247 9.816382 70 C 2.199558 12.306074 4.053270 71 C 8.034229 11.389010 1.649314 72 C 7.540033 10.314261 12.330567 73 C 5.670515 15.673088 10.671887 74 C 11.919394 16.973644 10.373958 75 C 12.314936 16.774701 3.385789 76 C 6.002634 15.944946 3.540188 77 C 12.168289 11.099660 1.691658 78 C 15.913868 15.643349 4.230411 79 C 16.648900 14.643528 9.948212 80 C 11.460054 11.902337 12.390312 81 C 17.132532 10.888431 10.638211 82 C 15.052420 4.854204 10.379043 83 C 14.745044 4.608306 3.406467 84 C 17.215315 10.491399 3.695480 85 C 9.873915 7.590609 1.634549 86 C 11.929406 2.105693 4.123715 87 C 10.662704 1.871640 9.866051 88 C 10.838563 7.736669 12.376217 89 H 2.676212 7.773951 2.724597 90 H 3.696813 9.253647 2.835515 91 H 2.115437 9.177727 3.684112 92 H 6.413102 3.365088 4.577884 93 H 7.744120 2.925718 3.453512 94 H 6.106675 3.297535 2.808408 95 H 2.541090 7.448267 10.936079 96 H 2.769282 7.777075 9.183824 97 H 2.553142 9.142562 10.327413 98 H 7.624632 2.420684 10.278656 99 H 6.336631 3.239419 11.214674 100 H 7.979619 3.972191 11.104710 101 H 2.538648 13.429210 10.911501 102 H 1.570225 13.472468 9.396714 103 H 3.136404 14.344642 9.485057 104 H 1.999225 11.282322 4.380184 105 H 2.223176 12.356167 2.957949 106 H 1.431651 12.983533 4.447019 107 H 7.371303 11.856482 0.910038 108 H 8.827799 10.832709 1.135397 109 H 8.481549 12.157778 2.288201 110 H 8.533645 10.151682 12.766049 111 H 7.257381 9.450021 11.720699 112 H 6.804366 10.463909 13.130729 113 H 5.800906 14.719752 11.196823 114 H 4.622898 15.793637 10.367357 115 H 5.956202 16.511169 11.320270 116 H 11.666681 17.403774 9.399599 117 H 13.003258 16.825555 10.448141 118 H 11.567520 17.627496 11.180460 119 H 11.747723 17.446073 2.729406 120 H 12.538950 15.836246 2.865772 121 H 13.250524 17.262225 3.689551 122 H 5.034698 15.446460 3.414017 123 H 6.159923 16.675517 2.737659 124 H 6.042300 16.438209 4.515635 125 H 12.736510 11.468752 0.829431 126 H 11.257412 10.593476 1.351611 127 H 12.778144 10.403068 2.275039 128 H 15.962180 15.635526 3.135584 129 H 16.871424 15.979727 4.646940 130 H 15.105567 16.297567 4.566613 131 H 17.145014 15.532077 9.538903 132 H 17.161199 13.736981 9.614286 133 H 16.630676 14.690713 11.043557 134 H 10.853719 11.139521 12.895453 135 H 10.817483 12.523200 11.755826 136 H 11.963490 12.527156 13.139204 137 H 17.821803 11.676487 10.309012 138 H 17.660000 10.199074 11.310109 139 H 16.269502 11.337398 11.144625 140 H 15.571823 4.882010 9.415521 141 H 14.378285 3.989046 10.413192 142 H 15.777129 4.807326 11.202287 143 H 14.650910 3.559760 3.715535 144 H 15.637174 4.725290 2.778207 145 H 13.847214 4.914469 2.858030 146 H 17.275783 11.581560 3.597794 147 H 17.807279 10.004202 2.911443 148 H 17.572107 10.183464 4.682688 149 H 9.814841 6.771656 0.906485 150 H 9.959773 8.548370 1.104935 151 H 8.975657 7.596671 2.260884 152 H 11.909393 2.100606 3.027555 153 H 11.712315 1.102003 4.508166 154 H 12.906114 2.439996 4.482739 155 H 10.658509 1.882817 10.962673 156 H 11.205365 0.990580 9.501316 157 H 9.638421 1.863455 9.483617 158 H 11.749469 7.889990 11.789359 159 H 11.033670 7.041034 13.201887 160 H 10.494031 8.698317 12.775259 ---------------------------------------------------------------------- Energy is -20.826862191 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.321 4.544 Dihedral: 7 39 9 40 -6.663 -5.496 Dihedral: 40 9 31 10 5.932 5.258 Dihedral: 10 31 23 28 -6.595 -5.341 Dihedral: 28 23 12 14 5.697 4.829 Dihedral: 14 12 6 13 -6.326 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 153 -18979.0092722 -0.0000687 0.000976 0.017657 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617810Ha -20.4353996Ha 1.44E-02 143.0m 1 Ef -18978.611109Ha -20.4286985Ha 1.12E-02 143.0m 2 Ef -18978.618764Ha -20.4363542Ha 2.47E-03 143.0m 3 Ef -18978.618074Ha -20.4356642Ha 1.21E-03 143.1m 4 Ef -18978.617962Ha -20.4355522Ha 8.20E-04 143.1m 5 Ef -18978.617925Ha -20.4355148Ha 5.69E-04 143.2m 6 Ef -18978.617919Ha -20.4355092Ha 9.07E-05 143.2m 7 Ef -18978.617940Ha -20.4355295Ha 3.77E-05 143.3m 8 Ef -18978.617944Ha -20.4355336Ha 1.88E-05 143.3m 9 Ef -18978.617945Ha -20.4355351Ha 1.05E-05 143.4m 10 Ef -18978.617946Ha -20.4355360Ha 6.08E-06 143.4m 11 Ef -18978.617947Ha -20.4355369Ha 2.55E-06 143.5m 12 Ef -18978.617948Ha -20.4355375Ha 1.14E-06 143.5m 13 Ef -18978.617948Ha -20.4355376Ha 6.84E-07 143.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16878Ha -4.593eV Energy of Lowest Unoccupied Molecular Orbital: -0.11391Ha -3.100eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.815225 21.128509 17.699064 0.000497 -0.000126 -0.000202 df S 14.427147 22.397698 21.419554 0.000536 0.000393 -0.000391 df Au 15.844887 18.601859 8.774811 -0.000050 -0.000169 0.000038 df S 13.352851 19.223884 4.952581 0.000325 0.000071 -0.000275 df Au 18.038337 24.268813 13.283973 0.000119 -0.000382 0.000273 df Au 21.830102 26.652680 16.241865 0.002598 0.005190 0.000192 df Au 13.691608 25.329388 10.277489 -0.004421 0.003901 -0.000398 df Au 14.654686 15.448245 13.194323 -0.000193 -0.000017 0.000033 df Au 10.741026 17.601152 16.200618 -0.006264 -0.000305 0.000792 df Au 15.996866 11.190811 10.194167 -0.000834 -0.005717 -0.000075 df Au 23.322398 22.498562 13.305331 -0.000349 -0.000280 0.000010 df Au 27.378522 20.304829 15.615092 -0.005654 -0.001376 0.000201 df Au 21.994917 26.901356 10.937383 -0.003191 -0.004990 -0.000174 df Au 27.077842 20.195667 10.315625 0.005869 0.001192 -0.000587 df Au 13.597053 20.941129 13.252065 0.000711 -0.000453 0.000285 df S 9.015846 15.604467 19.881743 0.000663 -0.000209 0.000039 df S 29.210357 18.957846 6.514476 -0.000450 0.000331 0.000194 df Au 24.009731 16.945674 13.287051 0.000034 -0.000238 -0.000018 df Au 21.904405 19.506915 17.737560 -0.000204 -0.000164 -0.000031 df S 24.084191 20.847199 21.569535 0.000287 0.000422 -0.000167 df Au 20.189870 21.724464 8.834599 -0.000276 -0.000309 -0.000211 df S 22.000160 23.697070 5.101292 0.000162 0.000600 0.000566 df Au 24.092322 12.468322 16.252608 0.003020 -0.005345 0.000493 df S 21.401552 31.153298 9.267596 0.000089 0.000062 -0.000192 df S 21.043468 28.973500 20.053800 -0.000020 -0.000038 0.000070 df Au 19.811104 13.284776 13.213584 -0.000184 0.000910 -0.000226 df S 26.495787 12.005551 20.072950 0.000071 -0.000174 0.000313 df Au 24.311021 12.226903 10.929019 -0.003295 0.005504 -0.000018 df S 28.305010 10.601667 9.315181 0.000089 0.000206 0.000375 df S 31.416140 18.825859 17.266268 0.000505 0.000785 0.000284 df Au 15.877766 10.834044 15.499187 0.000992 0.005721 0.000315 df S 12.611342 8.017657 17.085163 0.000142 -0.000618 -0.000029 df S 13.879221 9.990780 6.358690 0.000371 0.000268 -0.000011 df S 13.777889 27.687404 6.400060 -0.000072 -0.000005 -0.000177 df Au 17.938349 15.898976 17.669741 0.000243 -0.000654 0.000405 df S 17.921481 13.309469 21.458567 -0.000138 0.000332 -0.000658 df Au 20.750789 16.410683 8.764116 0.000180 -0.000498 -0.000691 df S 21.538476 13.930355 4.973035 0.000073 0.000262 0.000530 df Au 13.446040 25.565486 15.577882 0.004512 -0.003316 0.000391 df Au 10.424721 17.629198 10.889078 0.005760 0.000055 0.000100 df S 7.105896 14.927133 9.229455 -0.000143 0.000281 0.000095 df S 12.656115 29.756750 17.298024 -0.000356 0.000187 0.000147 df Au 10.810772 11.819483 18.478626 -0.000079 0.000275 0.000053 df Au 10.490538 12.463075 7.769640 0.000175 -0.000184 -0.000211 df Au 16.842405 29.362889 18.708630 -0.000094 -0.000118 0.000055 df Au 17.581480 29.438160 7.823061 0.000255 -0.000078 0.000004 df Au 28.946718 15.435690 18.713849 -0.000106 -0.000316 -0.000053 df Au 28.767771 14.771139 7.892144 -0.000040 -0.000613 0.000057 df Au 20.826040 10.085591 7.113662 -0.000174 -0.000018 -0.000398 df S 20.019328 6.077369 8.906994 0.000008 -0.000635 0.000041 df Au 20.895432 6.570045 13.233277 -0.000050 0.000058 0.000065 df Au 19.835000 9.885986 19.343249 0.000219 0.000001 -0.000026 df S 21.869310 6.336311 17.555968 -0.000141 -0.000305 -0.000051 df Au 25.708778 24.964914 7.218371 0.000531 -0.000321 0.000391 df S 29.549144 26.294222 9.055298 -0.000332 -0.000755 -0.000414 df Au 28.576587 26.766449 13.364008 0.000081 0.000108 0.000446 df Au 26.135731 24.168379 19.438314 -0.000571 -0.001106 0.000280 df S 28.179503 27.728130 17.676438 -0.000283 0.000628 -0.000088 df Au 10.345785 21.728085 7.087849 0.000022 0.000166 0.000362 df S 7.218889 24.372410 8.853704 0.000487 0.000325 0.000380 df Au 7.123492 23.311971 13.151819 -0.000341 0.000037 -0.000057 df Au 10.524172 22.497315 19.252086 -0.000355 0.000136 -0.000372 df S 6.430785 22.532717 17.459591 -0.000015 -0.000342 -0.000313 df Au 18.913491 18.876808 13.243913 -0.000399 0.000169 0.000172 df C 5.667384 16.256547 6.357875 -0.000344 0.000082 -0.000176 df C 12.931258 6.673483 6.778950 -0.000156 -0.000404 -0.000123 df C 5.605873 15.375946 19.263082 -0.000234 -0.000066 0.000102 df C 13.633312 6.420568 19.993875 -0.000155 0.000485 -0.000408 df C 4.890472 25.448611 18.548309 -0.000297 0.000099 -0.000069 df C 4.156744 23.246712 7.665442 -0.000281 -0.000064 -0.000063 df C 15.183944 21.531905 3.119015 -0.000333 -0.000049 0.000247 df C 14.246250 19.479315 23.297153 -0.000009 -0.000733 0.000312 df C 10.720160 29.611147 20.177224 0.000375 -0.000144 -0.000396 df C 22.528153 32.080858 19.600634 0.000319 0.000586 -0.000025 df C 23.271065 31.694416 6.389918 -0.000456 -0.000140 0.000712 df C 11.336761 30.135417 6.692134 -0.000065 0.000188 -0.000291 df C 22.996988 20.969257 3.202173 -0.000014 0.000416 0.000219 df C 30.062208 29.565505 7.997245 0.000306 0.000541 0.000206 df C 31.465545 27.664884 18.795924 0.000344 -0.000025 -0.000079 df C 21.648201 22.503546 23.410166 -0.000052 -0.000000 -0.000135 df C 32.369182 20.574256 20.111809 -0.000058 -0.000356 -0.000310 df C 28.444577 9.166428 19.610727 0.000225 -0.000162 0.000182 df C 27.860746 8.716810 6.427255 0.000053 -0.000156 -0.000064 df C 32.540338 19.829753 6.987534 0.000571 0.000138 -0.000229 df C 18.648711 14.340147 3.090886 0.000321 0.000017 0.000408 df C 22.550197 3.982705 7.797022 -0.000273 0.000316 0.000161 df C 20.137600 3.535862 18.642041 0.000442 0.000348 -0.000262 df C 20.494061 14.623556 23.384242 0.000257 0.000246 0.000145 df H 5.074050 14.690145 5.136639 0.000072 -0.000066 -0.000009 df H 6.993185 17.491884 5.356925 -0.000160 -0.000110 0.000278 df H 3.999575 17.336089 6.949877 -0.000202 -0.000153 0.000091 df H 12.118779 6.353304 8.655005 -0.000140 0.000055 -0.000018 df H 14.637694 5.521905 6.532860 -0.000008 0.000109 -0.000466 df H 11.541195 6.218202 5.309394 -0.000078 -0.000164 -0.000026 df H 4.790988 14.078349 20.659094 0.000176 0.000054 -0.000121 df H 5.231744 14.693255 17.346591 -0.000037 0.000047 0.000106 df H 4.820691 17.278989 19.502759 0.000302 -0.000144 0.000157 df H 14.403448 4.578194 19.439055 -0.000119 0.000110 0.000033 df H 11.978324 6.137698 21.208146 -0.000011 0.000154 -0.000299 df H 15.085217 7.513552 20.987550 0.000212 -0.000229 -0.000061 df H 4.807311 25.393732 20.618346 0.000077 -0.000098 -0.000071 df H 2.973089 25.470821 17.758312 -0.000206 -0.000219 -0.000049 df H 5.937453 27.113583 17.914049 0.000033 -0.000279 -0.000180 df H 3.778783 21.313378 8.289735 -0.000086 -0.000051 0.000069 df H 4.203397 23.336376 5.594977 0.000221 0.000002 -0.000113 df H 2.703937 24.529067 8.403515 0.000269 0.000293 0.000337 df H 13.931750 22.419029 1.724417 -0.000009 0.000326 -0.000198 df H 16.681974 20.482063 2.144374 -0.000283 0.000311 -0.000072 df H 16.030306 22.979543 4.330188 0.000256 0.000162 -0.000002 df H 16.123721 19.171000 24.119244 -0.000058 0.000321 -0.000034 df H 13.710946 17.850879 22.138870 -0.000223 -0.000267 -0.000047 df H 12.855189 19.760801 24.808658 0.000017 -0.000177 0.000035 df H 10.962646 27.806058 21.163373 -0.000016 -0.000268 -0.000001 df H 8.740029 29.848420 19.605689 -0.000224 0.000414 -0.000002 df H 11.266726 31.189539 21.406101 -0.000196 0.000247 -0.000238 df H 22.045165 32.894356 17.760684 0.000198 0.000094 0.000131 df H 24.577192 31.799856 19.734804 -0.000275 -0.000007 0.000257 df H 21.869807 33.317481 21.127565 -0.000121 -0.000402 -0.000145 df H 22.196438 32.955851 5.145134 -0.000282 -0.000125 0.000078 df H 23.701729 29.920363 5.412625 0.000358 0.000394 -0.000213 df H 25.036270 32.623863 6.959304 0.000354 0.000141 -0.000193 df H 9.506998 29.191035 6.459414 0.000508 0.000082 -0.000024 df H 11.628510 31.514959 5.172269 -0.000239 -0.000062 0.000126 df H 11.414471 31.070720 8.534311 -0.000156 -0.000239 -0.000530 df H 24.071880 21.666129 1.571631 -0.000152 -0.000149 -0.000150 df H 21.275536 20.008599 2.560803 -0.000144 -0.000321 0.000066 df H 24.153288 19.651910 4.301789 0.000221 -0.000262 0.000221 df H 30.151125 29.555138 5.927866 -0.000101 -0.000121 0.000540 df H 31.872324 30.205259 8.780553 0.000218 0.000077 -0.000292 df H 28.533346 30.798918 8.636782 0.000152 -0.000107 -0.000168 df H 32.404844 29.345876 18.027687 -0.000494 0.000310 -0.000224 df H 32.433247 25.952704 18.159428 -0.000029 -0.000161 -0.000283 df H 31.433195 27.749035 20.866566 -0.000357 0.000039 -0.000047 df H 20.500838 21.064161 24.364934 0.000104 0.000293 0.000535 df H 20.438371 23.675913 22.208073 -0.000189 0.000240 -0.000056 df H 22.598174 23.684264 24.824937 0.000142 -0.000017 -0.000027 df H 33.680725 22.058301 19.493426 0.000250 0.000317 -0.000374 df H 33.354906 19.270444 21.389394 0.000428 -0.000617 0.000165 df H 30.737350 21.430364 21.060835 0.000024 0.000558 0.000102 df H 29.424034 9.220914 17.789561 -0.000126 0.000126 0.000255 df H 27.169601 7.533131 19.676445 0.000047 0.000192 -0.000085 df H 29.815903 9.076945 21.164318 0.000063 -0.000128 0.000159 df H 27.689811 6.733255 7.007310 -0.000204 -0.000177 0.000076 df H 29.542295 8.945913 5.234762 0.000381 0.000055 0.000057 df H 26.159484 9.292872 5.396709 -0.000061 -0.000246 -0.000069 df H 32.653907 21.891511 6.809066 -0.000381 -0.000278 -0.000142 df H 33.662223 18.912476 5.504736 0.000252 0.000079 0.000150 df H 33.211303 19.242828 8.853523 -0.000127 0.000031 -0.000366 df H 18.537566 12.793680 1.714890 -0.000149 0.000115 0.000062 df H 18.808452 16.149801 2.090085 -0.000278 -0.000255 -0.000447 df H 16.953818 14.349779 4.276560 -0.000229 0.000098 -0.000144 df H 22.514095 3.970769 5.725271 0.000086 0.000053 0.000136 df H 22.144370 2.084295 8.522880 -0.000398 0.000506 -0.000067 df H 24.396544 4.616146 8.474442 -0.000038 -0.000211 -0.000162 df H 20.127082 3.554115 20.714363 -0.000068 0.000216 0.000040 df H 21.158403 1.868381 17.952198 0.000158 0.000115 0.000008 df H 18.201930 3.527362 17.919015 0.000253 -0.000126 0.000021 df H 22.212318 14.913409 22.271135 -0.000181 0.000006 -0.000023 df H 20.864120 13.307713 24.942624 -0.000345 0.000083 -0.000099 df H 19.843519 16.439879 24.140168 0.000309 -0.000158 0.000045 df binding energy -20.8269166Ha -566.72948eV -13069.348kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.1810203Ha Electrostatic = -1.9090507Ha Exchange-correlation = 7.3486111Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3913789Ha ===================== Total DFT-D energy = -18979.0093266Ha Total Energy Binding E Time Iter Ef -18979.009327Ha -20.8269166Ha 143.8m 15 Df binding energy extrapolated to T=0K -20.8269166 Ha -566.72948 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 154 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.898234 11.180726 9.365942 2 S 7.634517 11.852351 11.334740 3 Au 8.384753 9.843680 4.643430 4 S 7.066024 10.172841 2.620793 5 Au 9.545477 12.842503 7.029576 6 Au 11.551992 14.103991 8.594825 7 Au 7.245287 13.403735 5.438613 8 Au 7.754926 8.174859 6.982135 9 Au 5.683906 9.314128 8.572998 10 Au 8.465177 5.921922 5.394521 11 Au 12.341681 11.905726 7.040878 12 Au 14.488090 10.744853 8.263151 13 Au 11.639209 14.235585 5.787814 14 Au 14.328977 10.687087 5.458793 15 Au 7.195251 11.081568 7.012691 16 S 4.770980 8.257528 10.520965 17 S 15.457455 10.032060 3.447312 18 Au 12.705402 8.967264 7.031205 19 Au 11.591312 10.322615 9.386312 20 S 12.744805 11.031862 11.414107 21 Au 10.684019 11.496091 4.675069 22 S 11.641983 12.539949 2.699488 23 Au 12.749108 6.597952 8.600510 24 S 11.325213 16.485615 4.904200 25 S 11.135724 15.332116 10.612014 26 Au 10.483585 7.030001 6.992327 27 S 14.020967 6.353064 10.622148 28 Au 12.864838 6.470199 5.783388 29 S 14.978366 5.610161 4.929381 30 S 16.624705 9.962216 9.136915 31 Au 8.402152 5.733129 8.201817 32 S 6.673635 4.242761 9.041079 33 S 7.344567 5.286893 3.364874 34 S 7.290945 14.651543 3.386766 35 Au 9.492566 8.413376 9.350424 36 S 9.483639 7.043068 11.355385 37 Au 10.980844 8.684159 4.637770 38 S 11.397670 7.371627 2.631617 39 Au 7.115338 13.528673 8.243460 40 Au 5.516525 9.328970 5.762252 41 S 3.760278 7.899099 4.884017 42 S 6.697327 15.746594 9.153720 43 Au 5.720814 6.254601 9.778468 44 Au 5.551353 6.595175 4.111516 45 Au 8.912617 15.538172 9.900181 46 Au 9.303719 15.578003 4.139785 47 Au 15.317944 8.168215 9.902942 48 Au 15.223249 7.816550 4.176343 49 Au 11.020666 5.337065 3.764388 50 S 10.593772 3.216005 4.713378 51 Au 11.057387 3.476718 7.002748 52 Au 10.496230 5.231439 10.236007 53 S 11.572740 3.353031 9.290218 54 Au 13.604499 13.210863 3.819798 55 S 15.636733 13.914303 4.791857 56 Au 15.122078 14.164195 7.071928 57 Au 13.830433 12.789355 10.286313 58 S 14.911951 14.673094 9.353968 59 Au 5.474754 11.498007 3.750728 60 S 3.820072 12.897324 4.685179 61 Au 3.769590 12.336164 6.959643 62 Au 5.569152 11.905067 10.187765 63 S 3.403025 11.923800 9.239218 64 Au 10.008588 9.989176 7.008377 65 C 2.999050 8.602594 3.364443 66 C 6.842927 3.531455 3.587266 67 C 2.966500 8.136600 10.193584 68 C 7.214438 3.397618 10.580303 69 C 2.587926 13.466825 9.815343 70 C 2.199654 12.301630 4.056377 71 C 8.034997 11.394193 1.650512 72 C 7.538791 10.308010 12.328322 73 C 5.672864 15.669544 10.677327 74 C 11.921385 16.976459 10.372209 75 C 12.314517 16.771963 3.381399 76 C 5.999155 15.946976 3.541325 77 C 12.169482 11.096453 1.694517 78 C 15.908235 15.645392 4.231960 79 C 16.650849 14.639626 9.946375 80 C 11.455734 11.908364 12.388126 81 C 17.129033 10.887428 10.642711 82 C 15.052222 4.850665 10.377550 83 C 14.743272 4.612737 3.401157 84 C 17.219605 10.493453 3.697644 85 C 9.868473 7.588479 1.635626 86 C 11.933051 2.107557 4.126007 87 C 10.656359 1.871098 9.864943 88 C 10.844990 7.738453 12.374408 89 H 2.685071 7.773690 2.718193 90 H 3.700634 9.256306 2.834763 91 H 2.116484 9.173863 3.677717 92 H 6.412982 3.362024 4.580031 93 H 7.745934 2.922066 3.457041 94 H 6.107338 3.290531 2.809611 95 H 2.535282 7.449942 10.932322 96 H 2.768520 7.775336 9.179420 97 H 2.551000 9.143647 10.320416 98 H 7.621977 2.422676 10.286705 99 H 6.338656 3.247930 11.222868 100 H 7.982753 3.976000 11.106133 101 H 2.543920 13.437784 10.910759 102 H 1.573291 13.478578 9.397294 103 H 3.141965 14.347890 9.479707 104 H 1.999646 11.278554 4.386739 105 H 2.224342 12.349078 2.960735 106 H 1.430862 12.980223 4.446948 107 H 7.372365 11.863639 0.912522 108 H 8.827720 10.838641 1.134754 109 H 8.482872 12.160250 2.291437 110 H 8.532306 10.144856 12.763354 111 H 7.255520 9.446278 11.715386 112 H 6.802673 10.456965 13.128177 113 H 5.801183 14.714332 11.199174 114 H 4.625024 15.795104 10.374884 115 H 5.962095 16.504794 11.327621 116 H 11.665799 17.406944 9.398549 117 H 13.005690 16.827759 10.443208 118 H 11.573003 17.630852 11.180226 119 H 11.745849 17.439485 2.722688 120 H 12.542415 15.833174 2.864238 121 H 13.248623 17.263805 3.682705 122 H 5.030887 15.447231 3.418175 123 H 6.153542 16.676998 2.737047 124 H 6.040278 16.441917 4.516163 125 H 12.738291 11.465222 0.831671 126 H 11.258529 10.588095 1.355119 127 H 12.781370 10.399343 2.276409 128 H 15.955288 15.639906 3.136892 129 H 16.866108 15.983935 4.646469 130 H 15.099197 16.298086 4.570388 131 H 17.147905 15.529169 9.539841 132 H 17.162935 13.733579 9.609556 133 H 16.633730 14.684157 11.042111 134 H 10.848576 11.146674 12.893368 135 H 10.815520 12.528754 11.752006 136 H 11.958439 12.533173 13.136791 137 H 17.823072 11.672750 10.315477 138 H 17.650656 10.197480 11.318780 139 H 16.265505 11.340460 11.144914 140 H 15.570528 4.879497 9.413830 141 H 14.377534 3.986361 10.412326 142 H 15.777896 4.803312 11.199675 143 H 14.652817 3.563085 3.708109 144 H 15.633109 4.733974 2.770117 145 H 13.843003 4.917576 2.855815 146 H 17.279703 11.584489 3.603203 147 H 17.813281 10.008051 2.912981 148 H 17.574665 10.182866 4.685082 149 H 9.809658 6.770124 0.907481 150 H 9.953004 8.546106 1.106025 151 H 8.971574 7.593576 2.263058 152 H 11.913946 2.101240 3.029683 153 H 11.718296 1.102962 4.510114 154 H 12.910095 2.442759 4.484482 155 H 10.650793 1.880757 10.961569 156 H 11.196545 0.988705 9.499894 157 H 9.632047 1.866600 9.482334 158 H 11.754252 7.891836 11.785377 159 H 11.040817 7.042139 13.199068 160 H 10.500738 8.699609 12.774427 ---------------------------------------------------------------------- Energy is -20.826916573 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.304 4.544 Dihedral: 7 39 9 40 -6.663 -5.496 Dihedral: 40 9 31 10 5.884 5.258 Dihedral: 10 31 23 28 -6.535 -5.341 Dihedral: 28 23 12 14 5.714 4.829 Dihedral: 14 12 6 13 -6.335 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 154 -18979.0093266 -0.0000544 0.001106 0.015520 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617891Ha -20.4354805Ha 1.44E-02 143.9m 1 Ef -18978.611153Ha -20.4287428Ha 1.12E-02 143.9m 2 Ef -18978.618813Ha -20.4364026Ha 2.47E-03 144.0m 3 Ef -18978.618115Ha -20.4357052Ha 1.21E-03 144.0m 4 Ef -18978.618003Ha -20.4355932Ha 8.22E-04 144.1m 5 Ef -18978.617965Ha -20.4355551Ha 5.68E-04 144.1m 6 Ef -18978.617960Ha -20.4355495Ha 9.06E-05 144.2m 7 Ef -18978.617980Ha -20.4355699Ha 3.77E-05 144.2m 8 Ef -18978.617984Ha -20.4355741Ha 1.88E-05 144.3m 9 Ef -18978.617986Ha -20.4355756Ha 1.05E-05 144.3m 10 Ef -18978.617987Ha -20.4355765Ha 6.07E-06 144.4m 11 Ef -18978.617987Ha -20.4355774Ha 2.54E-06 144.4m 12 Ef -18978.617988Ha -20.4355779Ha 1.14E-06 144.5m 13 Ef -18978.617988Ha -20.4355781Ha 6.82E-07 144.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16872Ha -4.591eV Energy of Lowest Unoccupied Molecular Orbital: -0.11401Ha -3.102eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.811645 21.129759 17.696466 0.000413 -0.000032 -0.000287 df S 14.426107 22.392352 21.420991 0.000456 0.000469 -0.000524 df Au 15.842717 18.603079 8.775067 -0.000185 -0.000210 0.000000 df S 13.355505 19.230029 4.951786 0.000439 0.000130 -0.000143 df Au 18.038970 24.268843 13.285395 0.000074 -0.000371 0.000362 df Au 21.828619 26.653277 16.242429 0.002542 0.005115 0.000138 df Au 13.692950 25.328650 10.278526 -0.004353 0.003776 -0.000287 df Au 14.656772 15.444954 13.192253 -0.000127 -0.000059 -0.000029 df Au 10.739801 17.601922 16.196995 -0.006188 -0.000141 0.000495 df Au 15.997969 11.185992 10.193715 -0.000807 -0.005742 0.000017 df Au 23.324009 22.498462 13.306675 -0.000282 -0.000303 -0.000011 df Au 27.381746 20.303000 15.612408 -0.005644 -0.001390 -0.000040 df Au 21.998023 26.901842 10.938332 -0.003118 -0.004977 -0.000131 df Au 27.080520 20.198338 10.317980 0.005754 0.001327 -0.000215 df Au 13.595178 20.940303 13.250919 0.000522 -0.000551 0.000269 df S 9.010105 15.604090 19.878313 0.000454 -0.000237 0.000119 df S 29.217207 18.961213 6.513940 -0.000252 0.000167 0.000019 df Au 24.009751 16.944646 13.286895 0.000058 -0.000324 -0.000051 df Au 21.903614 19.508632 17.737998 -0.000131 -0.000155 -0.000001 df S 24.077230 20.852893 21.570656 0.000068 0.000321 -0.000093 df Au 20.191210 21.726787 8.836101 -0.000201 -0.000246 -0.000224 df S 22.004066 23.690817 5.099162 0.000470 0.000155 0.000162 df Au 24.093315 12.463501 16.251145 0.003002 -0.005417 0.000379 df S 21.403856 31.151092 9.260127 0.000214 0.000076 -0.000442 df S 21.046836 28.978337 20.054205 0.000104 0.000086 0.000107 df Au 19.812044 13.284221 13.214303 -0.000185 0.000845 -0.000110 df S 26.496564 12.000549 20.072508 0.000165 -0.000181 0.000371 df Au 24.312276 12.227607 10.930279 -0.003270 0.005544 0.000130 df S 28.302531 10.604335 9.308073 -0.000054 0.000122 0.000212 df S 31.415824 18.824199 17.273622 0.000551 0.000850 0.000536 df Au 15.880673 10.829744 15.496316 0.001148 0.005762 0.000123 df S 12.612252 8.017594 17.092072 0.000092 -0.000617 0.000252 df S 13.877311 9.983600 6.358889 0.000224 0.000080 -0.000025 df S 13.772588 27.691694 6.402721 -0.000243 0.000082 -0.000147 df Au 17.938364 15.899640 17.670973 0.000250 -0.000594 0.000362 df S 17.928038 13.308794 21.460892 -0.000236 0.000045 -0.000632 df Au 20.748502 16.413991 8.761697 0.000177 -0.000375 -0.000785 df S 21.531330 13.930313 4.971944 0.000013 0.000286 0.000537 df Au 13.445024 25.563460 15.577812 0.004528 -0.003353 0.000250 df Au 10.425665 17.629531 10.889854 0.005861 0.000157 0.000375 df S 7.108807 14.928033 9.225128 -0.000096 0.000268 0.000008 df S 12.655666 29.751967 17.305465 -0.000409 0.000109 0.000325 df Au 10.808982 11.819498 18.476777 -0.000030 0.000109 -0.000055 df Au 10.491993 12.460792 7.769919 0.000135 -0.000087 -0.000162 df Au 16.844220 29.362930 18.709564 -0.000163 -0.000101 -0.000039 df Au 17.579996 29.439275 7.822275 0.000326 -0.000051 0.000062 df Au 28.945510 15.432458 18.715169 -0.000127 -0.000328 -0.000110 df Au 28.769458 14.774990 7.889566 -0.000045 -0.000574 0.000044 df Au 20.826701 10.085890 7.115540 -0.000078 0.000014 -0.000350 df S 20.022302 6.075581 8.906544 -0.000018 -0.000722 -0.000127 df Au 20.896227 6.566688 13.233687 -0.000007 0.000032 -0.000007 df Au 19.835987 9.884854 19.342763 0.000159 0.000011 -0.000089 df S 21.866145 6.331727 17.558151 -0.000110 -0.000251 0.000066 df Au 25.708382 24.964939 7.218456 0.000329 -0.000215 0.000379 df S 29.548891 26.297846 9.055345 -0.000094 -0.000431 -0.000338 df Au 28.577540 26.766926 13.363921 0.000084 0.000090 0.000452 df Au 26.136967 24.169807 19.436675 -0.000393 -0.000949 0.000187 df S 28.183293 27.727751 17.675917 -0.000223 0.000657 -0.000105 df Au 10.345335 21.730134 7.086530 -0.000003 0.000137 0.000260 df S 7.216523 24.370579 8.855976 0.000327 0.000310 0.000398 df Au 7.124342 23.312639 13.154123 -0.000359 0.000073 -0.000105 df Au 10.523600 22.496746 19.255554 -0.000311 0.000166 -0.000292 df S 6.431028 22.536686 17.462522 0.000011 -0.000394 -0.000309 df Au 18.913352 18.875543 13.244640 -0.000384 0.000058 0.000242 df C 5.674300 16.256430 6.351410 -0.000326 0.000077 -0.000155 df C 12.931569 6.667125 6.781681 -0.000157 0.000012 -0.000114 df C 5.601610 15.375845 19.256304 0.000196 -0.000139 0.000094 df C 13.634406 6.426352 20.002887 -0.000171 0.000526 -0.000404 df C 4.897129 25.457747 18.546857 -0.000223 0.000030 -0.000057 df C 4.156818 23.239337 7.670198 -0.000009 -0.000036 0.000052 df C 15.186420 21.540335 3.120367 -0.000259 0.000346 0.000154 df C 14.244571 19.469731 23.293772 0.000014 -0.000982 0.000399 df C 10.723376 29.605495 20.186546 0.000336 -0.000174 -0.000270 df C 22.530679 32.084630 19.597968 -0.000003 0.000204 -0.000059 df C 23.271108 31.690107 6.381897 -0.000458 -0.000146 0.000636 df C 11.331410 30.138637 6.694180 0.000328 -0.000073 -0.000291 df C 22.998901 20.963170 3.206038 -0.000386 0.000932 0.000816 df C 30.052567 29.568436 7.999316 0.000080 -0.000164 0.000315 df C 31.468666 27.658476 18.793229 -0.000080 -0.000070 -0.000231 df C 21.640685 22.512950 23.407121 -0.000285 0.000360 -0.000029 df C 32.363482 20.573322 20.119113 -0.000120 -0.000418 -0.000353 df C 28.444162 9.161112 19.608079 0.000188 -0.000327 0.000087 df C 27.857686 8.723776 6.418842 0.000120 -0.000040 0.000091 df C 32.546335 19.832685 6.991161 0.000180 -0.000044 -0.000236 df C 18.639080 14.337248 3.091806 -0.000128 -0.000092 0.000202 df C 22.556629 3.985150 7.800548 -0.000622 0.000654 0.000333 df C 20.126868 3.534442 18.640585 0.000464 0.000317 -0.000244 df C 20.504414 14.626629 23.381879 0.000531 0.000447 0.000253 df H 5.087595 14.690097 5.127033 0.000066 -0.000016 0.000017 df H 6.999571 17.496073 5.355262 -0.000168 -0.000142 0.000304 df H 4.001862 17.330578 6.939675 -0.000192 -0.000201 0.000060 df H 12.118955 6.348630 8.658551 -0.000166 0.000067 0.000170 df H 14.640301 5.516088 6.538578 0.000333 -0.000104 -0.000485 df H 11.541951 6.207680 5.311470 -0.000321 -0.000257 -0.000281 df H 4.781458 14.080650 20.653240 -0.000070 -0.000157 0.000126 df H 5.230556 14.690681 17.339455 -0.000003 -0.000022 -0.000093 df H 4.816681 17.280623 19.492262 0.000174 0.000189 0.000223 df H 14.399223 4.580685 19.451727 -0.000138 0.000115 0.000006 df H 11.981698 6.150490 21.221624 0.000070 0.000157 -0.000320 df H 15.090025 7.519348 20.990133 0.000081 -0.000243 -0.000158 df H 4.815252 25.407489 20.617257 0.000018 -0.000130 0.000005 df H 2.978646 25.481219 17.758999 -0.000261 -0.000225 -0.000052 df H 5.946228 27.119670 17.906577 0.000101 -0.000145 -0.000277 df H 3.779029 21.307089 8.299401 -0.000143 -0.000188 0.000153 df H 4.204525 23.325197 5.599355 0.000244 0.000092 -0.000191 df H 2.701908 24.522787 8.402945 0.000203 0.000346 0.000312 df H 13.934450 22.430421 1.728367 0.000125 0.000228 -0.000091 df H 16.682465 20.490461 2.143090 -0.000369 0.000304 -0.000053 df H 16.033599 22.983071 4.334990 0.000078 -0.000147 -0.000101 df H 16.122025 19.159755 24.115118 -0.000051 0.000349 -0.000041 df H 13.708548 17.844918 22.131196 -0.000219 -0.000162 -0.000069 df H 12.852900 19.749409 24.805119 -0.000025 -0.000147 0.000038 df H 10.962943 27.797678 21.167412 0.000039 -0.000125 -0.000105 df H 8.743504 29.850530 19.617784 -0.000178 0.000453 -0.000032 df H 11.276305 31.178936 21.418069 -0.000231 0.000138 -0.000331 df H 22.043518 32.898879 17.758745 0.000148 0.000169 -0.000069 df H 24.581027 31.803343 19.727162 0.000044 -0.000026 0.000307 df H 21.878526 33.323527 21.127185 -0.000114 -0.000122 0.000124 df H 22.194034 32.945519 5.134304 -0.000121 -0.000203 0.000248 df H 23.706838 29.914864 5.410346 0.000292 0.000551 -0.000058 df H 25.032942 32.626397 6.948607 0.000180 0.000098 -0.000263 df H 9.500464 29.192487 6.465237 0.000105 -0.000125 -0.000099 df H 11.619135 31.517633 5.171205 -0.000239 0.000272 -0.000207 df H 11.411079 31.076778 8.535860 -0.000127 -0.000120 -0.000253 df H 24.074309 21.660144 1.574542 0.000140 0.000048 -0.000282 df H 21.277078 19.999617 2.566425 -0.000487 -0.000525 0.000021 df H 24.159036 19.645677 4.302682 0.000418 -0.000411 0.000177 df H 30.140543 29.562776 5.929181 -0.000013 -0.000044 0.000321 df H 31.862984 30.211767 8.780595 0.000353 0.000128 -0.000256 df H 28.522898 30.800382 8.642502 -0.000006 0.000104 -0.000048 df H 32.410825 29.340324 18.029384 -0.000390 0.000374 -0.000209 df H 32.436653 25.947245 18.153077 0.000124 -0.000244 -0.000306 df H 31.438837 27.738659 20.864429 -0.000302 0.000066 0.000064 df H 20.492717 21.074392 24.361183 0.000263 0.000376 0.000440 df H 20.434196 23.683705 22.202652 0.000132 -0.000011 0.000193 df H 22.588784 23.694008 24.821404 -0.000058 -0.000197 -0.000245 df H 33.682482 22.052360 19.504195 0.000313 0.000294 -0.000342 df H 33.339386 19.269104 21.402880 0.000293 -0.000467 0.000056 df H 30.730650 21.434547 21.060875 0.000147 0.000420 0.000039 df H 29.422595 9.217176 17.786809 -0.000146 0.000201 0.000376 df H 27.168414 7.528890 19.674889 0.000070 0.000301 -0.000030 df H 29.816823 9.070852 21.160230 0.000039 -0.000119 0.000089 df H 27.692766 6.738634 6.995496 -0.000218 -0.000207 0.000097 df H 29.535411 8.959232 5.222239 0.000371 0.000038 0.000024 df H 26.152941 9.297834 5.393010 -0.000022 -0.000219 -0.000048 df H 32.660570 21.896277 6.817170 -0.000330 0.000218 -0.000162 df H 33.671246 18.917994 5.507167 0.000516 -0.000101 -0.000186 df H 33.215187 19.242070 8.857856 -0.000072 -0.000065 -0.000057 df H 18.528567 12.791600 1.716209 -0.000117 0.000349 0.000226 df H 18.798539 16.146846 2.091859 -0.000202 -0.000392 -0.000358 df H 16.947030 14.345905 4.279810 0.000084 0.000089 -0.000269 df H 22.521866 3.972157 5.728423 0.000065 0.000054 0.000045 df H 22.154742 2.084807 8.525643 -0.000358 0.000251 -0.000034 df H 24.403341 4.620123 8.477907 0.000219 -0.000222 -0.000123 df H 20.114161 3.550832 20.712749 -0.000100 0.000203 -0.000028 df H 21.144351 1.865075 17.950355 0.000187 0.000110 0.000014 df H 18.191475 3.531623 17.916516 0.000204 -0.000107 0.000068 df H 22.220536 14.916906 22.265840 -0.000177 0.000002 -0.000004 df H 20.876010 13.310139 24.939121 -0.000437 0.000062 -0.000164 df H 19.853511 16.442440 24.138873 0.000302 -0.000132 0.000080 df binding energy -20.8269669Ha -566.73085eV -13069.380kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.1996572Ha Electrostatic = -1.8901201Ha Exchange-correlation = 7.3482769Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3913887Ha ===================== Total DFT-D energy = -18979.0093769Ha Total Energy Binding E Time Iter Ef -18979.009377Ha -20.8269669Ha 144.7m 15 Df binding energy extrapolated to T=0K -20.8269669 Ha -566.73085 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 155 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.896339 11.181387 9.364566 2 S 7.633967 11.849522 11.335500 3 Au 8.383605 9.844325 4.643565 4 S 7.067429 10.176093 2.620372 5 Au 9.545812 12.842519 7.030328 6 Au 11.551208 14.104307 8.595123 7 Au 7.245997 13.403344 5.439162 8 Au 7.756030 8.173118 6.981040 9 Au 5.683258 9.314536 8.571081 10 Au 8.465761 5.919372 5.394281 11 Au 12.342534 11.905673 7.041589 12 Au 14.489796 10.743885 8.261730 13 Au 11.640853 14.235842 5.788316 14 Au 14.330394 10.688500 5.460040 15 Au 7.194258 11.081131 7.012085 16 S 4.767942 8.257329 10.519150 17 S 15.461080 10.033842 3.447029 18 Au 12.705413 8.966720 7.031122 19 Au 11.590893 10.323524 9.386544 20 S 12.741121 11.034876 11.414700 21 Au 10.684728 11.497321 4.675864 22 S 11.644050 12.536640 2.698361 23 Au 12.749633 6.595401 8.599736 24 S 11.326433 16.484448 4.900248 25 S 11.137506 15.334676 10.612228 26 Au 10.484082 7.029707 6.992708 27 S 14.021378 6.350417 10.621914 28 Au 12.865502 6.470571 5.784054 29 S 14.977054 5.611572 4.925620 30 S 16.624538 9.961337 9.140807 31 Au 8.403690 5.730854 8.200297 32 S 6.674116 4.242728 9.044735 33 S 7.343557 5.283094 3.364979 34 S 7.288140 14.653813 3.388174 35 Au 9.492574 8.413727 9.351076 36 S 9.487109 7.042711 11.356615 37 Au 10.979635 8.685910 4.636491 38 S 11.393889 7.371604 2.631040 39 Au 7.114800 13.527600 8.243423 40 Au 5.517024 9.329146 5.762663 41 S 3.761819 7.899575 4.881727 42 S 6.697090 15.744063 9.157658 43 Au 5.719867 6.254609 9.777489 44 Au 5.552124 6.593967 4.111664 45 Au 8.913577 15.538193 9.900675 46 Au 9.302933 15.578594 4.139369 47 Au 15.317304 8.166505 9.903641 48 Au 15.224141 7.818588 4.174979 49 Au 11.021016 5.337223 3.765382 50 S 10.595346 3.215059 4.713140 51 Au 11.057807 3.474942 7.002966 52 Au 10.496752 5.230839 10.235749 53 S 11.571066 3.350606 9.291373 54 Au 13.604290 13.210877 3.819843 55 S 15.636600 13.916221 4.791882 56 Au 15.122583 14.164447 7.071883 57 Au 13.831087 12.790111 10.285445 58 S 14.913957 14.672894 9.353693 59 Au 5.474515 11.499091 3.750030 60 S 3.818819 12.896355 4.686380 61 Au 3.770040 12.336517 6.960862 62 Au 5.568849 11.904766 10.189600 63 S 3.403153 11.925901 9.240769 64 Au 10.008515 9.988507 7.008762 65 C 3.002710 8.602532 3.361021 66 C 6.843091 3.528090 3.588711 67 C 2.964244 8.136547 10.189997 68 C 7.215017 3.400679 10.585072 69 C 2.591449 13.471659 9.814574 70 C 2.199694 12.297727 4.058894 71 C 8.036307 11.398654 1.651227 72 C 7.537902 10.302938 12.326533 73 C 5.674566 15.666553 10.682260 74 C 11.922722 16.978455 10.370798 75 C 12.314540 16.769682 3.377155 76 C 5.996324 15.948680 3.542407 77 C 12.170494 11.093232 1.696562 78 C 15.903134 15.646943 4.233056 79 C 16.652501 14.636235 9.944949 80 C 11.451758 11.913340 12.386515 81 C 17.126017 10.886933 10.646576 82 C 15.052002 4.847852 10.376149 83 C 14.741653 4.616423 3.396705 84 C 17.222779 10.495005 3.699563 85 C 9.863376 7.586945 1.636113 86 C 11.936454 2.108851 4.127872 87 C 10.650680 1.870346 9.864173 88 C 10.850468 7.740079 12.373157 89 H 2.692239 7.773664 2.713109 90 H 3.704014 9.258523 2.833883 91 H 2.117694 9.170947 3.672318 92 H 6.413075 3.359550 4.581908 93 H 7.747314 2.918988 3.460067 94 H 6.107737 3.284963 2.810709 95 H 2.530238 7.451159 10.929224 96 H 2.767891 7.773974 9.175644 97 H 2.548878 9.144512 10.314861 98 H 7.619741 2.423994 10.293410 99 H 6.340442 3.254699 11.230000 100 H 7.985297 3.979068 11.107500 101 H 2.548121 13.445064 10.910182 102 H 1.576231 13.484081 9.397657 103 H 3.146608 14.351111 9.475752 104 H 1.999776 11.275226 4.391854 105 H 2.224939 12.343163 2.963051 106 H 1.429788 12.976900 4.446647 107 H 7.373793 11.869667 0.914612 108 H 8.827980 10.843085 1.134074 109 H 8.484615 12.162118 2.293978 110 H 8.531408 10.138906 12.761171 111 H 7.254251 9.443124 11.711325 112 H 6.801462 10.450937 13.126304 113 H 5.801340 14.709898 11.201312 114 H 4.626863 15.796220 10.381284 115 H 5.967164 16.499182 11.333954 116 H 11.664928 17.409337 9.397523 117 H 13.007720 16.829604 10.439164 118 H 11.577618 17.634051 11.180025 119 H 11.744577 17.434018 2.716957 120 H 12.545118 15.830264 2.863032 121 H 13.246863 17.265146 3.677044 122 H 5.027429 15.447999 3.421256 123 H 6.148581 16.678413 2.736484 124 H 6.038483 16.445123 4.516983 125 H 12.739575 11.462055 0.833212 126 H 11.259345 10.583341 1.358094 127 H 12.784411 10.396045 2.276881 128 H 15.949689 15.643948 3.137587 129 H 16.861165 15.987379 4.646491 130 H 15.093667 16.298860 4.573415 131 H 17.151070 15.526231 9.540739 132 H 17.164737 13.730691 9.606195 133 H 16.636716 14.678666 11.040980 134 H 10.844279 11.152088 12.891383 135 H 10.813311 12.532877 11.749138 136 H 11.953470 12.538329 13.134921 137 H 17.824002 11.669606 10.321176 138 H 17.642443 10.196771 11.325917 139 H 16.261960 11.342674 11.144935 140 H 15.569767 4.877520 9.412374 141 H 14.376905 3.984117 10.411503 142 H 15.778383 4.800088 11.197511 143 H 14.654381 3.565932 3.701857 144 H 15.629467 4.741021 2.763490 145 H 13.839541 4.920202 2.853858 146 H 17.283229 11.587011 3.607491 147 H 17.818056 10.010971 2.914267 148 H 17.576720 10.182465 4.687376 149 H 9.804896 6.769023 0.908179 150 H 9.947758 8.544543 1.106964 151 H 8.967982 7.591526 2.264778 152 H 11.918058 2.101975 3.031351 153 H 11.723784 1.103232 4.511576 154 H 12.913692 2.444864 4.486315 155 H 10.643956 1.879019 10.960715 156 H 11.189109 0.986955 9.498919 157 H 9.626514 1.868854 9.481012 158 H 11.758601 7.893687 11.782575 159 H 11.047109 7.043422 13.197215 160 H 10.506026 8.700965 12.773742 ---------------------------------------------------------------------- Energy is -20.826966871 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.286 4.544 Dihedral: 7 39 9 40 -6.662 -5.496 Dihedral: 40 9 31 10 5.853 5.258 Dihedral: 10 31 23 28 -6.479 -5.341 Dihedral: 28 23 12 14 5.722 4.829 Dihedral: 14 12 6 13 -6.347 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 155 -18979.0093769 -0.0000503 0.000982 0.020345 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617845Ha -20.4354346Ha 1.44E-02 144.8m 1 Ef -18978.611167Ha -20.4287567Ha 1.12E-02 144.9m 2 Ef -18978.618832Ha -20.4364224Ha 2.48E-03 144.9m 3 Ef -18978.618137Ha -20.4357269Ha 1.22E-03 145.0m 4 Ef -18978.618024Ha -20.4356135Ha 8.31E-04 145.0m 5 Ef -18978.617984Ha -20.4355735Ha 5.69E-04 145.1m 6 Ef -18978.617977Ha -20.4355672Ha 9.07E-05 145.1m 7 Ef -18978.617998Ha -20.4355875Ha 3.77E-05 145.2m 8 Ef -18978.618002Ha -20.4355917Ha 1.88E-05 145.2m 9 Ef -18978.618003Ha -20.4355931Ha 1.05E-05 145.3m 10 Ef -18978.618004Ha -20.4355940Ha 6.12E-06 145.3m 11 Ef -18978.618005Ha -20.4355949Ha 2.54E-06 145.4m 12 Ef -18978.618006Ha -20.4355955Ha 1.14E-06 145.4m 13 Ef -18978.618006Ha -20.4355956Ha 6.83E-07 145.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16866Ha -4.590eV Energy of Lowest Unoccupied Molecular Orbital: -0.11411Ha -3.105eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.806892 21.130533 17.694196 0.000294 0.000034 -0.000317 df S 14.424028 22.383673 21.424224 0.000252 0.000334 -0.000542 df Au 15.841202 18.605027 8.775072 -0.000292 -0.000242 -0.000047 df S 13.359414 19.238905 4.950434 0.000417 0.000164 0.000077 df Au 18.039592 24.270113 13.286457 0.000016 -0.000295 0.000418 df Au 21.827255 26.652867 16.243488 0.002490 0.005021 0.000115 df Au 13.694430 25.327241 10.280002 -0.004271 0.003632 -0.000170 df Au 14.659880 15.441253 13.189923 -0.000049 -0.000120 -0.000082 df Au 10.740054 17.603603 16.192085 -0.006050 0.000064 0.000158 df Au 15.999255 11.181643 10.192630 -0.000791 -0.005754 0.000062 df Au 23.326386 22.499109 13.308736 -0.000212 -0.000298 -0.000025 df Au 27.384525 20.300512 15.611471 -0.005594 -0.001433 -0.000257 df Au 22.002473 26.902141 10.938856 -0.003030 -0.004957 -0.000101 df Au 27.083214 20.201824 10.321175 0.005646 0.001456 0.000151 df Au 13.593077 20.939686 13.249048 0.000292 -0.000575 0.000281 df S 9.004087 15.604771 19.873491 0.000136 -0.000265 0.000210 df S 29.224157 18.964359 6.514621 0.000031 -0.000123 -0.000156 df Au 24.009568 16.944205 13.286780 0.000058 -0.000347 -0.000063 df Au 21.903228 19.511185 17.738719 -0.000024 -0.000152 0.000025 df S 24.067853 20.860212 21.573206 -0.000222 0.000069 0.000048 df Au 20.193607 21.729470 8.838433 -0.000138 -0.000197 -0.000196 df S 22.008070 23.682252 5.095559 0.000690 -0.000237 -0.000199 df Au 24.094926 12.459030 16.248268 0.003019 -0.005482 0.000317 df S 21.406636 31.147846 9.251609 0.000253 0.000011 -0.000494 df S 21.050115 28.982487 20.054528 0.000167 0.000211 0.000091 df Au 19.813442 13.282504 13.214617 -0.000137 0.000759 -0.000009 df S 26.496196 11.995980 20.070635 0.000233 -0.000133 0.000372 df Au 24.312931 12.228399 10.929421 -0.003288 0.005539 0.000246 df S 28.299353 10.606175 9.298458 -0.000198 -0.000038 0.000007 df S 31.414194 18.821747 17.282599 0.000382 0.000648 0.000596 df Au 15.884050 10.824676 15.494082 0.001228 0.005724 -0.000012 df S 12.614428 8.018761 17.100886 0.000024 -0.000354 0.000367 df S 13.875356 9.975819 6.359114 0.000014 -0.000143 -0.000030 df S 13.767817 27.695115 6.406136 -0.000267 0.000146 -0.000100 df Au 17.938888 15.901091 17.671435 0.000235 -0.000428 0.000229 df S 17.937315 13.309292 21.465004 -0.000210 -0.000220 -0.000415 df Au 20.746181 16.417782 8.759978 0.000132 -0.000145 -0.000739 df S 21.521670 13.929747 4.968965 -0.000054 0.000240 0.000393 df Au 13.443587 25.559714 15.578628 0.004542 -0.003411 0.000085 df Au 10.427640 17.629042 10.888446 0.005893 0.000219 0.000592 df S 7.112870 14.928928 9.218990 0.000047 0.000211 -0.000090 df S 12.655554 29.745172 17.314237 -0.000322 -0.000010 0.000364 df Au 10.808525 11.820230 18.475327 0.000076 -0.000160 -0.000201 df Au 10.494133 12.458726 7.769752 0.000059 0.000061 -0.000082 df Au 16.846348 29.361634 18.711087 -0.000200 -0.000081 -0.000120 df Au 17.578343 29.439384 7.821481 0.000311 -0.000058 0.000085 df Au 28.943276 15.430386 18.717926 -0.000089 -0.000214 -0.000188 df Au 28.770793 14.779539 7.886823 -0.000040 -0.000367 -0.000004 df Au 20.826923 10.086197 7.117182 0.000002 -0.000018 -0.000238 df S 20.026647 6.074744 8.906255 -0.000166 -0.000527 -0.000234 df Au 20.896745 6.563851 13.234287 0.000024 -0.000002 -0.000091 df Au 19.836945 9.883933 19.343495 0.000095 0.000005 -0.000147 df S 21.861475 6.327220 17.560641 0.000014 -0.000032 0.000116 df Au 25.707664 24.965628 7.216669 0.000084 -0.000095 0.000337 df S 29.547935 26.303785 9.055295 0.000210 -0.000014 -0.000089 df Au 28.577818 26.767137 13.362855 0.000086 0.000039 0.000328 df Au 26.137877 24.173274 19.435607 -0.000118 -0.000516 -0.000011 df S 28.188122 27.725812 17.675346 -0.000199 0.000501 -0.000055 df Au 10.345186 21.732852 7.083929 0.000032 0.000081 0.000106 df S 7.212874 24.367129 8.857877 0.000063 0.000227 0.000337 df Au 7.126117 23.312958 13.157032 -0.000354 0.000091 -0.000123 df Au 10.523185 22.495484 19.260959 -0.000161 0.000178 -0.000164 df S 6.431587 22.542740 17.466645 -0.000016 -0.000363 -0.000265 df Au 18.914213 18.874392 13.245144 -0.000287 -0.000121 0.000256 df C 5.682988 16.256237 6.342945 -0.000201 0.000002 0.000002 df C 12.932055 6.660683 6.785413 -0.000107 0.000378 -0.000123 df C 5.597730 15.375652 19.247521 0.000610 -0.000167 0.000103 df C 13.636048 6.432514 20.015510 -0.000117 0.000430 -0.000351 df C 4.905130 25.469463 18.544859 -0.000148 -0.000157 -0.000098 df C 4.156127 23.229986 7.675665 0.000320 0.000076 0.000189 df C 15.191574 21.552981 3.123003 -0.000123 0.000636 -0.000017 df C 14.242210 19.457008 23.288823 0.000012 -0.000833 0.000294 df C 10.727568 29.598982 20.199189 0.000153 -0.000231 -0.000136 df C 22.532813 32.087474 19.594159 -0.000330 -0.000256 -0.000050 df C 23.270798 31.684727 6.370160 -0.000307 -0.000126 0.000447 df C 11.326177 30.141270 6.697034 0.000611 -0.000304 -0.000282 df C 23.002134 20.952652 3.209966 -0.000611 0.001076 0.001152 df C 30.041405 29.573865 8.001888 -0.000122 -0.000879 0.000389 df C 31.472761 27.650194 18.790287 -0.000507 -0.000037 -0.000356 df C 21.630291 22.525633 23.403296 -0.000391 0.000576 0.000088 df C 32.357167 20.572941 20.129247 -0.000093 -0.000288 -0.000309 df C 28.442901 9.156530 19.603887 0.000105 -0.000334 0.000045 df C 27.853788 8.731213 6.407371 0.000158 0.000107 0.000277 df C 32.551635 19.835816 6.996378 -0.000281 -0.000204 -0.000234 df C 18.625419 14.333514 3.093226 -0.000491 -0.000140 -0.000019 df C 22.566201 3.987533 7.804337 -0.000741 0.000743 0.000369 df C 20.112680 3.532444 18.638638 0.000391 0.000137 -0.000136 df C 20.517868 14.630405 23.378733 0.000540 0.000463 0.000223 df H 5.103592 14.689886 5.114628 0.000002 -0.000049 -0.000025 df H 7.007140 17.501618 5.351744 -0.000103 -0.000074 0.000245 df H 4.004681 17.324123 6.926797 -0.000295 -0.000186 0.000043 df H 12.120379 6.343624 8.663213 -0.000135 0.000066 0.000264 df H 14.642123 5.509733 6.544775 0.000531 -0.000252 -0.000455 df H 11.542267 6.197745 5.315425 -0.000485 -0.000294 -0.000464 df H 4.772919 14.081865 20.644522 -0.000284 -0.000323 0.000339 df H 5.230498 14.688906 17.330030 0.000056 -0.000068 -0.000244 df H 4.812005 17.281293 19.480720 0.000079 0.000421 0.000279 df H 14.392557 4.581738 19.468438 -0.000106 -0.000038 -0.000085 df H 11.984966 6.167591 21.239812 -0.000037 0.000142 -0.000209 df H 15.097241 7.525738 20.994383 0.000062 -0.000090 -0.000187 df H 4.824617 25.425574 20.615784 -0.000047 -0.000150 0.000123 df H 2.985509 25.494221 17.759371 -0.000294 -0.000223 -0.000053 df H 5.956187 27.128098 17.897379 0.000168 0.000023 -0.000386 df H 3.778624 21.299389 8.311301 -0.000185 -0.000292 0.000240 df H 4.204738 23.310227 5.604460 0.000262 0.000178 -0.000240 df H 2.698632 24.514603 8.401676 0.000139 0.000361 0.000262 df H 13.938679 22.449014 1.735988 0.000137 0.000206 -0.000033 df H 16.684604 20.503238 2.140703 -0.000374 0.000234 -0.000080 df H 16.040711 22.989267 4.343105 -0.000034 -0.000292 -0.000065 df H 16.119567 19.142781 24.109500 0.000031 0.000291 -0.000002 df H 13.705292 17.835788 22.121639 -0.000215 -0.000137 -0.000103 df H 12.850133 19.732877 24.800681 -0.000081 -0.000134 0.000049 df H 10.962793 27.786769 21.172738 0.000141 -0.000081 -0.000162 df H 8.747748 29.855110 19.634417 -0.000250 0.000487 -0.000112 df H 11.291337 31.165487 21.434717 -0.000158 0.000179 -0.000284 df H 22.041114 32.901669 17.755354 0.000099 0.000245 -0.000282 df H 24.584619 31.806870 19.717878 0.000361 -0.000009 0.000337 df H 21.886981 33.329523 21.125032 -0.000098 0.000176 0.000395 df H 22.187913 32.931322 5.118655 -0.000121 -0.000107 0.000284 df H 23.712901 29.906111 5.407614 0.000200 0.000451 0.000037 df H 25.027665 32.631884 6.934037 0.000135 0.000170 -0.000215 df H 9.493935 29.194089 6.470659 -0.000289 -0.000299 -0.000180 df H 11.611541 31.519384 5.171121 -0.000214 0.000553 -0.000532 df H 11.407684 31.081948 8.538415 -0.000087 0.000008 0.000042 df H 24.075242 21.649300 1.576244 0.000324 0.000208 -0.000275 df H 21.279746 19.985426 2.576034 -0.000692 -0.000575 0.000068 df H 24.167572 19.638747 4.305222 0.000498 -0.000389 0.000077 df H 30.127733 29.574252 5.930729 0.000073 0.000036 -0.000002 df H 31.852092 30.219836 8.781781 0.000456 0.000137 -0.000176 df H 28.511287 30.803778 8.650854 -0.000161 0.000314 0.000130 df H 32.418704 29.332463 18.031485 -0.000270 0.000376 -0.000170 df H 32.440277 25.940045 18.145614 0.000233 -0.000264 -0.000309 df H 31.446223 27.725034 20.861942 -0.000219 0.000067 0.000129 df H 20.481561 21.088474 24.357895 0.000365 0.000381 0.000352 df H 20.426382 23.693390 22.194840 0.000323 -0.000134 0.000342 df H 22.575970 23.709848 24.815744 -0.000193 -0.000247 -0.000389 df H 33.687597 22.043748 19.517969 0.000464 0.000303 -0.000345 df H 33.319040 19.266457 21.421026 0.000220 -0.000423 0.000034 df H 30.722652 21.441983 21.061042 0.000112 0.000306 0.000044 df H 29.422114 9.214360 17.783008 -0.000086 0.000248 0.000378 df H 27.166349 7.524794 19.670213 0.000021 0.000278 0.000026 df H 29.815889 9.064317 21.155698 0.000056 -0.000125 0.000063 df H 27.697213 6.743994 6.979717 -0.000199 -0.000265 0.000125 df H 29.526847 8.974528 5.205880 0.000363 0.000001 -0.000011 df H 26.144704 9.302774 5.387430 0.000022 -0.000169 -0.000028 df H 32.667428 21.900918 6.825841 -0.000236 0.000644 -0.000172 df H 33.678976 18.923087 5.511444 0.000696 -0.000251 -0.000484 df H 33.218787 19.242517 8.863832 -0.000013 -0.000131 0.000222 df H 18.514201 12.786542 1.719970 -0.000052 0.000442 0.000341 df H 18.784990 16.142411 2.092553 -0.000087 -0.000434 -0.000279 df H 16.936947 14.342818 4.285434 0.000258 0.000066 -0.000286 df H 22.533331 3.975568 5.731973 0.000006 0.000080 -0.000016 df H 22.168063 2.085036 8.527779 -0.000287 -0.000011 -0.000000 df H 24.411836 4.625128 8.484053 0.000413 -0.000211 -0.000057 df H 20.095765 3.547931 20.710617 -0.000105 0.000201 -0.000080 df H 21.128082 1.861387 17.949249 0.000225 0.000094 0.000002 df H 18.178618 3.535325 17.910428 0.000111 -0.000095 0.000081 df H 22.232478 14.920748 22.259731 -0.000021 0.000016 -0.000028 df H 20.892320 13.314034 24.935464 -0.000481 0.000006 -0.000185 df H 19.867551 16.446586 24.136702 0.000253 0.000023 0.000157 df binding energy -20.8270317Ha -566.73261eV -13069.421kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.2261099Ha Electrostatic = -1.8628216Ha Exchange-correlation = 7.3474135Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3914360Ha ===================== Total DFT-D energy = -18979.0094418Ha Total Energy Binding E Time Iter Ef -18979.009442Ha -20.8270317Ha 145.7m 15 Df binding energy extrapolated to T=0K -20.8270317 Ha -566.73261 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 156 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.893824 11.181797 9.363365 2 S 7.632867 11.844930 11.337211 3 Au 8.382803 9.845356 4.643568 4 S 7.069497 10.180790 2.619657 5 Au 9.546141 12.843191 7.030890 6 Au 11.550486 14.104090 8.595684 7 Au 7.246780 13.402599 5.439943 8 Au 7.757675 8.171159 6.979807 9 Au 5.683392 9.315426 8.568482 10 Au 8.466441 5.917071 5.393707 11 Au 12.343792 11.906016 7.042680 12 Au 14.491267 10.742568 8.261234 13 Au 11.643207 14.236000 5.788593 14 Au 14.331820 10.690345 5.461731 15 Au 7.193146 11.080805 7.011094 16 S 4.764757 8.257689 10.516598 17 S 15.464758 10.035507 3.447389 18 Au 12.705316 8.966487 7.031061 19 Au 11.590689 10.324874 9.386926 20 S 12.736159 11.038749 11.416049 21 Au 10.685997 11.498740 4.677097 22 S 11.646169 12.532108 2.696454 23 Au 12.750486 6.593035 8.598213 24 S 11.327904 16.482730 4.895741 25 S 11.139241 15.336872 10.612399 26 Au 10.484822 7.028799 6.992874 27 S 14.021183 6.347999 10.620922 28 Au 12.865849 6.470990 5.783600 29 S 14.975373 5.612546 4.920532 30 S 16.623675 9.960040 9.145557 31 Au 8.405477 5.728172 8.199115 32 S 6.675268 4.243345 9.049399 33 S 7.342522 5.278976 3.365098 34 S 7.285615 14.655624 3.389981 35 Au 9.492851 8.414495 9.351321 36 S 9.492018 7.042974 11.358791 37 Au 10.978406 8.687916 4.635581 38 S 11.388777 7.371305 2.629463 39 Au 7.114040 13.525618 8.243855 40 Au 5.518070 9.328887 5.761917 41 S 3.763968 7.900048 4.878480 42 S 6.697031 15.740467 9.162299 43 Au 5.719625 6.254996 9.776722 44 Au 5.553256 6.592874 4.111576 45 Au 8.914703 15.537508 9.901481 46 Au 9.302059 15.578651 4.138950 47 Au 15.316122 8.165409 9.905100 48 Au 15.224848 7.820995 4.173527 49 Au 11.021133 5.337386 3.766251 50 S 10.597645 3.214616 4.712987 51 Au 11.058081 3.473440 7.003283 52 Au 10.497259 5.230352 10.236137 53 S 11.568595 3.348221 9.292691 54 Au 13.603910 13.211242 3.818897 55 S 15.636094 13.919364 4.791856 56 Au 15.122730 14.164559 7.071318 57 Au 13.831569 12.791946 10.284880 58 S 14.916512 14.671868 9.353390 59 Au 5.474437 11.500530 3.748654 60 S 3.816889 12.894529 4.687386 61 Au 3.770979 12.336686 6.962401 62 Au 5.568630 11.904098 10.192461 63 S 3.403450 11.929104 9.242951 64 Au 10.008971 9.987898 7.009028 65 C 3.007308 8.602430 3.356542 66 C 6.843349 3.524682 3.590686 67 C 2.962191 8.136445 10.185350 68 C 7.215886 3.403940 10.591752 69 C 2.595683 13.477859 9.813517 70 C 2.199328 12.292779 4.061787 71 C 8.039035 11.405346 1.652622 72 C 7.536653 10.296205 12.323914 73 C 5.676785 15.663107 10.688951 74 C 11.923851 16.979960 10.368782 75 C 12.314376 16.766835 3.370943 76 C 5.993555 15.950073 3.543918 77 C 12.172205 11.087666 1.698641 78 C 15.897227 15.649815 4.234417 79 C 16.654668 14.631853 9.943392 80 C 11.446257 11.920052 12.384491 81 C 17.122675 10.886731 10.651939 82 C 15.051335 4.845427 10.373930 83 C 14.739590 4.620359 3.390635 84 C 17.225584 10.496662 3.702324 85 C 9.856147 7.584969 1.636865 86 C 11.941519 2.110112 4.129877 87 C 10.643172 1.869289 9.863142 88 C 10.857588 7.742077 12.371492 89 H 2.700705 7.773553 2.706545 90 H 3.708019 9.261457 2.832021 91 H 2.119186 9.167531 3.665503 92 H 6.413828 3.356901 4.584375 93 H 7.748278 2.915625 3.463346 94 H 6.107905 3.279705 2.812802 95 H 2.525720 7.451802 10.924611 96 H 2.767860 7.773034 9.170657 97 H 2.546404 9.144867 10.308753 98 H 7.616213 2.424551 10.302254 99 H 6.342171 3.263749 11.239625 100 H 7.989116 3.982449 11.109749 101 H 2.553077 13.454634 10.909403 102 H 1.579863 13.490961 9.397855 103 H 3.151879 14.355571 9.470885 104 H 1.999561 11.271151 4.398151 105 H 2.225051 12.335241 2.965753 106 H 1.428054 12.972569 4.445975 107 H 7.376031 11.879507 0.918646 108 H 8.829112 10.849846 1.132811 109 H 8.488379 12.165396 2.298272 110 H 8.530107 10.129923 12.758198 111 H 7.252528 9.438293 11.706267 112 H 6.799998 10.442189 13.123955 113 H 5.801260 14.704125 11.204130 114 H 4.629109 15.798644 10.390086 115 H 5.975118 16.492065 11.342764 116 H 11.663655 17.410814 9.395729 117 H 13.009620 16.831471 10.434252 118 H 11.582092 17.637224 11.178885 119 H 11.741338 17.426505 2.708676 120 H 12.548327 15.825632 2.861586 121 H 13.244070 17.268049 3.669334 122 H 5.023974 15.448846 3.424125 123 H 6.144563 16.679340 2.736439 124 H 6.036686 16.447859 4.518334 125 H 12.740070 11.456316 0.834113 126 H 11.260756 10.575832 1.363179 127 H 12.788928 10.392378 2.278225 128 H 15.942910 15.650020 3.138407 129 H 16.855401 15.991648 4.647118 130 H 15.087523 16.300657 4.577835 131 H 17.155239 15.522071 9.541851 132 H 17.166656 13.726881 9.602246 133 H 16.640625 14.671456 11.039664 134 H 10.838376 11.159540 12.889643 135 H 10.809176 12.538002 11.745004 136 H 11.946689 12.546711 13.131926 137 H 17.826708 11.665049 10.328464 138 H 17.631677 10.195370 11.335519 139 H 16.257727 11.346609 11.145023 140 H 15.569512 4.876029 9.410363 141 H 14.375813 3.981949 10.409028 142 H 15.777889 4.796630 11.195113 143 H 14.656734 3.568768 3.693507 144 H 15.624935 4.749116 2.754833 145 H 13.835182 4.922816 2.850905 146 H 17.286858 11.589467 3.612080 147 H 17.822147 10.013666 2.916530 148 H 17.578625 10.182701 4.690538 149 H 9.797293 6.766346 0.910169 150 H 9.940588 8.542196 1.107331 151 H 8.962647 7.589892 2.267754 152 H 11.924125 2.103780 3.033229 153 H 11.730834 1.103354 4.512706 154 H 12.918187 2.447512 4.489567 155 H 10.634221 1.877484 10.959586 156 H 11.180500 0.985004 9.498333 157 H 9.619710 1.870814 9.477790 158 H 11.764920 7.895720 11.779343 159 H 11.055740 7.045483 13.195279 160 H 10.513455 8.703159 12.772593 ---------------------------------------------------------------------- Energy is -20.827031709 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.264 4.544 Dihedral: 7 39 9 40 -6.661 -5.496 Dihedral: 40 9 31 10 5.841 5.258 Dihedral: 10 31 23 28 -6.436 -5.341 Dihedral: 28 23 12 14 5.720 4.829 Dihedral: 14 12 6 13 -6.359 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 156 -18979.0094418 -0.0000648 0.001152 0.016885 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617937Ha -20.4355269Ha 1.44E-02 145.8m 1 Ef -18978.611233Ha -20.4288233Ha 1.12E-02 145.8m 2 Ef -18978.618884Ha -20.4364738Ha 2.48E-03 145.9m 3 Ef -18978.618184Ha -20.4357741Ha 1.21E-03 145.9m 4 Ef -18978.618071Ha -20.4356613Ha 8.17E-04 146.0m 5 Ef -18978.618034Ha -20.4356235Ha 5.60E-04 146.0m 6 Ef -18978.618030Ha -20.4356195Ha 9.08E-05 146.1m 7 Ef -18978.618050Ha -20.4356400Ha 3.76E-05 146.1m 8 Ef -18978.618054Ha -20.4356441Ha 1.87E-05 146.2m 9 Ef -18978.618056Ha -20.4356455Ha 1.05E-05 146.2m 10 Ef -18978.618057Ha -20.4356465Ha 5.96E-06 146.3m 11 Ef -18978.618057Ha -20.4356474Ha 2.52E-06 146.3m 12 Ef -18978.618058Ha -20.4356480Ha 1.12E-06 146.4m 13 Ef -18978.618058Ha -20.4356481Ha 6.69E-07 146.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16861Ha -4.588eV Energy of Lowest Unoccupied Molecular Orbital: -0.11418Ha -3.107eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.801105 21.130297 17.692151 0.000133 0.000032 -0.000284 df S 14.421756 22.376986 21.426648 -0.000029 -0.000060 -0.000425 df Au 15.839291 18.607405 8.776784 -0.000360 -0.000254 -0.000049 df S 13.361846 19.245106 4.950903 0.000304 0.000266 0.000278 df Au 18.039853 24.272644 13.286776 -0.000058 -0.000162 0.000431 df Au 21.826221 26.652755 16.244779 0.002453 0.004932 0.000119 df Au 13.695739 25.325911 10.281028 -0.004174 0.003488 -0.000052 df Au 14.662668 15.437375 13.187710 0.000046 -0.000190 -0.000147 df Au 10.739987 17.605108 16.187388 -0.005905 0.000267 -0.000148 df Au 16.001078 11.178202 10.190914 -0.000784 -0.005761 0.000054 df Au 23.328890 22.500553 13.310602 -0.000160 -0.000264 -0.000019 df Au 27.387406 20.298181 15.609553 -0.005501 -0.001509 -0.000427 df Au 22.007010 26.902403 10.939113 -0.002937 -0.004943 -0.000098 df Au 27.085643 20.205250 10.322709 0.005583 0.001573 0.000436 df Au 13.589892 20.940078 13.247687 0.000067 -0.000511 0.000326 df S 8.997021 15.605267 19.868460 -0.000189 -0.000290 0.000287 df S 29.231562 18.967648 6.514489 0.000307 -0.000483 -0.000326 df Au 24.009128 16.944057 13.286741 0.000014 -0.000319 -0.000051 df Au 21.902436 19.514244 17.737893 0.000092 -0.000134 0.000043 df S 24.059729 20.865469 21.573109 -0.000631 -0.000188 0.000266 df Au 20.195901 21.731126 8.840929 -0.000093 -0.000192 -0.000136 df S 22.010489 23.675189 5.092655 0.000774 -0.000516 -0.000429 df Au 24.097605 12.455125 16.245870 0.003070 -0.005542 0.000315 df S 21.408980 31.144279 9.244963 0.000217 -0.000102 -0.000366 df S 21.052900 28.987268 20.054414 0.000155 0.000278 0.000046 df Au 19.814908 13.279212 13.216500 -0.000055 0.000667 0.000076 df S 26.497061 11.992089 20.068099 0.000250 -0.000060 0.000315 df Au 24.312450 12.227927 10.928662 -0.003322 0.005478 0.000307 df S 28.296362 10.609469 9.290795 -0.000327 -0.000220 -0.000175 df S 31.411912 18.818330 17.288399 0.000047 0.000213 0.000445 df Au 15.886099 10.819124 15.492260 0.001230 0.005620 -0.000074 df S 12.615712 8.020634 17.107790 -0.000061 0.000070 0.000332 df S 13.872426 9.968951 6.359905 -0.000222 -0.000330 -0.000032 df S 13.762861 27.699478 6.410156 -0.000129 0.000156 -0.000037 df Au 17.938761 15.903546 17.671285 0.000216 -0.000171 0.000041 df S 17.945283 13.308786 21.468099 -0.000034 -0.000404 -0.000032 df Au 20.742768 16.421150 8.761181 0.000034 0.000157 -0.000547 df S 21.513363 13.929546 4.967339 -0.000221 0.000133 0.000082 df Au 13.442125 25.556182 15.579033 0.004562 -0.003486 -0.000094 df Au 10.429201 17.628688 10.886451 0.005846 0.000234 0.000714 df S 7.116715 14.929658 9.215036 0.000256 0.000126 -0.000140 df S 12.655921 29.738436 17.320888 -0.000149 -0.000148 0.000290 df Au 10.806472 11.820398 18.473514 0.000203 -0.000465 -0.000372 df Au 10.495516 12.456635 7.771584 -0.000026 0.000230 0.000020 df Au 16.848521 29.362000 18.712188 -0.000194 -0.000051 -0.000189 df Au 17.575860 29.440915 7.820803 0.000230 -0.000090 0.000083 df Au 28.942263 15.428542 18.719305 0.000000 0.000004 -0.000282 df Au 28.772305 14.785572 7.885019 -0.000023 -0.000039 -0.000057 df Au 20.826853 10.086568 7.118908 0.000052 -0.000073 -0.000098 df S 20.030882 6.074767 8.906392 -0.000378 -0.000115 -0.000275 df Au 20.897129 6.561132 13.235023 0.000032 -0.000035 -0.000175 df Au 19.838330 9.882582 19.344051 0.000044 0.000002 -0.000178 df S 21.857920 6.322811 17.562679 0.000157 0.000247 0.000125 df Au 25.706284 24.966470 7.215042 -0.000159 0.000020 0.000283 df S 29.546843 26.308810 9.055881 0.000478 0.000386 0.000283 df Au 28.578375 26.766571 13.361664 0.000078 -0.000044 0.000124 df Au 26.138991 24.178015 19.434244 0.000190 0.000075 -0.000259 df S 28.193623 27.723681 17.674835 -0.000184 0.000194 0.000026 df Au 10.344596 21.735588 7.079990 0.000121 0.000012 -0.000108 df S 7.209185 24.364046 8.858781 -0.000235 0.000090 0.000212 df Au 7.128923 23.313261 13.159518 -0.000316 0.000081 -0.000107 df Au 10.523080 22.494218 19.266290 0.000058 0.000154 -0.000002 df S 6.432595 22.548993 17.470490 -0.000074 -0.000183 -0.000154 df Au 18.915071 18.873424 13.245571 -0.000125 -0.000342 0.000211 df C 5.691318 16.256309 6.336967 -0.000081 -0.000080 0.000136 df C 12.932335 6.654633 6.788889 -0.000066 0.000545 -0.000124 df C 5.592280 15.375753 19.240377 0.000835 -0.000184 0.000082 df C 13.638190 6.436714 20.025586 0.000038 0.000059 -0.000057 df C 4.912432 25.479274 18.544173 0.000009 -0.000251 -0.000072 df C 4.155325 23.222253 7.679726 0.000524 0.000092 0.000244 df C 15.195936 21.559567 3.124549 0.000038 0.000852 -0.000163 df C 14.241023 19.449820 23.284357 -0.000016 -0.000370 -0.000045 df C 10.729762 29.592985 20.208919 -0.000316 -0.000076 0.000199 df C 22.535552 32.091202 19.591532 -0.000524 -0.000595 -0.000031 df C 23.272593 31.680183 6.360689 0.000146 0.000146 -0.000078 df C 11.319500 30.145081 6.700235 0.000634 -0.000389 -0.000239 df C 23.005557 20.944542 3.210939 -0.000620 0.000645 0.001043 df C 30.031365 29.578044 8.002500 -0.000311 -0.001287 0.000329 df C 31.477241 27.643935 18.788695 -0.000771 -0.000032 -0.000370 df C 21.622360 22.533039 23.399605 -0.000334 0.000604 0.000123 df C 32.350585 20.573154 20.136992 0.000244 0.000171 0.000233 df C 28.442645 9.152373 19.600532 -0.000034 -0.000163 0.000042 df C 27.849886 8.738499 6.398848 0.000214 0.000097 0.000296 df C 32.557515 19.838655 7.000965 -0.000593 -0.000296 -0.000210 df C 18.615705 14.332011 3.094203 -0.000647 -0.000106 -0.000171 df C 22.574818 3.987905 7.807115 -0.000547 0.000593 0.000296 df C 20.100614 3.529939 18.637916 0.000149 -0.000037 0.000068 df C 20.527011 14.633002 23.375622 0.000333 0.000332 -0.000013 df H 5.116255 14.690752 5.105764 -0.000063 0.000040 0.000003 df H 7.013827 17.506116 5.348759 -0.000124 -0.000012 0.000180 df H 4.008886 17.319645 6.916798 -0.000285 -0.000244 -0.000045 df H 12.120751 6.337882 8.666533 -0.000023 0.000043 0.000196 df H 14.643550 5.504500 6.551833 0.000539 -0.000287 -0.000368 df H 11.543689 6.189294 5.318318 -0.000529 -0.000251 -0.000523 df H 4.764117 14.084456 20.638522 -0.000415 -0.000398 0.000456 df H 5.227790 14.686456 17.323342 0.000137 -0.000057 -0.000232 df H 4.806436 17.282083 19.470032 0.000040 0.000497 0.000306 df H 14.389401 4.583629 19.480747 -0.000159 0.000053 -0.000089 df H 11.988771 6.179293 21.253371 0.000058 0.000175 -0.000231 df H 15.102062 7.531121 20.998149 -0.000088 -0.000048 -0.000285 df H 4.832210 25.439235 20.614967 -0.000091 -0.000180 0.000047 df H 2.992268 25.506401 17.760060 -0.000279 -0.000196 -0.000031 df H 5.965281 27.134898 17.892390 0.000115 -0.000023 -0.000414 df H 3.779459 21.293183 8.319550 -0.000151 -0.000130 0.000253 df H 4.204705 23.299245 5.608980 0.000267 0.000277 -0.000033 df H 2.694576 24.505949 8.399911 0.000143 0.000247 0.000118 df H 13.940905 22.457959 1.741638 0.000125 0.000137 0.000133 df H 16.687005 20.509413 2.139358 -0.000326 0.000173 -0.000111 df H 16.045653 22.992945 4.346882 -0.000158 -0.000406 -0.000091 df H 16.118250 19.131614 24.104650 0.000107 0.000189 0.000015 df H 13.704047 17.829994 22.115568 -0.000168 -0.000082 -0.000036 df H 12.848714 19.722051 24.796717 -0.000119 -0.000134 0.000010 df H 10.962264 27.778757 21.177940 0.000154 0.000152 -0.000264 df H 8.750961 29.855067 19.646921 0.000029 0.000400 -0.000052 df H 11.301342 31.153865 21.446229 -0.000161 -0.000095 -0.000437 df H 22.039605 32.906179 17.753825 0.000085 0.000288 -0.000384 df H 24.588373 31.811267 19.709669 0.000546 0.000051 0.000335 df H 21.895482 33.335369 21.124201 -0.000068 0.000408 0.000573 df H 22.186809 32.921700 5.108276 0.000065 -0.000210 0.000534 df H 23.717668 29.899268 5.404828 0.000094 0.000494 0.000208 df H 25.024799 32.633365 6.924194 -0.000260 0.000057 -0.000267 df H 9.486212 29.197348 6.476312 -0.000585 -0.000387 -0.000249 df H 11.604012 31.520837 5.170910 -0.000160 0.000710 -0.000770 df H 11.403257 31.088912 8.540637 -0.000050 0.000107 0.000240 df H 24.077498 21.642454 1.577810 0.000305 0.000259 -0.000003 df H 21.282441 19.977945 2.581277 -0.000548 -0.000328 0.000293 df H 24.172972 19.633947 4.305677 0.000333 -0.000081 -0.000172 df H 30.117410 29.581832 5.930893 0.000145 0.000090 -0.000167 df H 31.840959 30.227242 8.782481 0.000421 0.000106 -0.000121 df H 28.500112 30.804777 8.655340 -0.000151 0.000338 0.000252 df H 32.427596 29.325281 18.033895 -0.000163 0.000250 -0.000068 df H 32.443721 25.934835 18.141306 0.000192 -0.000057 -0.000238 df H 31.453546 27.715003 20.860089 -0.000109 0.000061 -0.000025 df H 20.472327 21.095885 24.352614 0.000367 0.000297 0.000252 df H 20.420012 23.700425 22.189840 0.000403 -0.000181 0.000431 df H 22.567178 23.718721 24.811232 -0.000198 -0.000188 -0.000479 df H 33.687035 22.037734 19.529160 0.000232 -0.000109 -0.000141 df H 33.302155 19.266823 21.433316 -0.000157 0.000059 -0.000345 df H 30.715126 21.444530 21.061688 0.000487 -0.000018 -0.000093 df H 29.422518 9.208351 17.779417 0.000073 0.000222 0.000283 df H 27.165114 7.520992 19.669015 -0.000068 0.000183 0.000100 df H 29.816856 9.058751 21.151455 0.000113 -0.000176 0.000059 df H 27.700017 6.750543 6.968130 -0.000130 -0.000074 0.000070 df H 29.518621 8.986899 5.193987 0.000096 -0.000086 0.000128 df H 26.138253 9.308092 5.383246 0.000224 -0.000172 0.000062 df H 32.675740 21.904674 6.834204 -0.000123 0.000880 -0.000157 df H 33.685260 18.927788 5.514473 0.000717 -0.000328 -0.000654 df H 33.223810 19.242309 8.868268 0.000028 -0.000133 0.000367 df H 18.506526 12.784170 1.721919 0.000054 0.000366 0.000415 df H 18.776248 16.141730 2.095271 0.000037 -0.000385 -0.000187 df H 16.928631 14.340342 4.288315 0.000299 0.000060 -0.000229 df H 22.541283 3.977268 5.734841 -0.000092 0.000131 0.000007 df H 22.180171 2.083968 8.530043 -0.000189 -0.000228 0.000015 df H 24.418957 4.628795 8.488107 0.000440 -0.000210 -0.000006 df H 20.082911 3.544706 20.709630 -0.000077 0.000217 -0.000157 df H 21.112906 1.856937 17.947613 0.000299 -0.000012 -0.000045 df H 18.167283 3.539080 17.907809 0.000082 -0.000077 0.000076 df H 22.241658 14.925154 22.256297 0.000167 0.000044 0.000002 df H 20.904924 13.317091 24.932208 -0.000465 -0.000074 -0.000181 df H 19.875650 16.449203 24.134442 0.000169 0.000213 0.000218 df binding energy -20.8271044Ha -566.73459eV -13069.466kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.2423261Ha Electrostatic = -1.8477005Ha Exchange-correlation = 7.3484561Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3914563Ha ===================== Total DFT-D energy = -18979.0095145Ha Total Energy Binding E Time Iter Ef -18979.009514Ha -20.8271044Ha 146.6m 15 Df binding energy extrapolated to T=0K -20.8271044 Ha -566.73459 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 157 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.890762 11.181672 9.362283 2 S 7.631665 11.841391 11.338494 3 Au 8.381792 9.846615 4.644474 4 S 7.070785 10.184071 2.619905 5 Au 9.546279 12.844530 7.031059 6 Au 11.549939 14.104030 8.596367 7 Au 7.247473 13.401895 5.440486 8 Au 7.759150 8.169107 6.978636 9 Au 5.683356 9.316222 8.565997 10 Au 8.467406 5.915250 5.392800 11 Au 12.345117 11.906780 7.043667 12 Au 14.492791 10.741335 8.260220 13 Au 11.645608 14.236139 5.788730 14 Au 14.333105 10.692158 5.462542 15 Au 7.191461 11.081012 7.010374 16 S 4.761018 8.257952 10.513936 17 S 15.468676 10.037247 3.447319 18 Au 12.705084 8.966409 7.031040 19 Au 11.590270 10.326493 9.386489 20 S 12.731860 11.041531 11.415998 21 Au 10.687211 11.499617 4.678418 22 S 11.647449 12.528370 2.694917 23 Au 12.751903 6.590968 8.596944 24 S 11.329144 16.480842 4.892224 25 S 11.140715 15.339402 10.612339 26 Au 10.485598 7.027056 6.993871 27 S 14.021641 6.345940 10.619581 28 Au 12.865594 6.470740 5.783199 29 S 14.973790 5.614289 4.916477 30 S 16.622468 9.958231 9.148627 31 Au 8.406562 5.725234 8.198151 32 S 6.675947 4.244337 9.053053 33 S 7.340971 5.275342 3.365517 34 S 7.282992 14.657933 3.392109 35 Au 9.492783 8.415794 9.351241 36 S 9.496235 7.042706 11.360429 37 Au 10.976600 8.689698 4.636217 38 S 11.384381 7.371198 2.628603 39 Au 7.113266 13.523749 8.244069 40 Au 5.518895 9.328700 5.760862 41 S 3.766004 7.900435 4.876387 42 S 6.697225 15.736903 9.165819 43 Au 5.718539 6.255085 9.775763 44 Au 5.553988 6.591767 4.112545 45 Au 8.915854 15.537701 9.902063 46 Au 9.300745 15.579461 4.138591 47 Au 15.315586 8.164433 9.905830 48 Au 15.225648 7.824188 4.172572 49 Au 11.021096 5.337582 3.767164 50 S 10.599886 3.214628 4.713059 51 Au 11.058284 3.472002 7.003672 52 Au 10.497992 5.229637 10.236431 53 S 11.566713 3.345887 9.293769 54 Au 13.603180 13.211687 3.818036 55 S 15.635516 13.922023 4.792166 56 Au 15.123025 14.164260 7.070688 57 Au 13.832158 12.794455 10.284159 58 S 14.919423 14.670740 9.353120 59 Au 5.474125 11.501978 3.746570 60 S 3.814936 12.892898 4.687865 61 Au 3.772464 12.336847 6.963717 62 Au 5.568574 11.903427 10.195282 63 S 3.403982 11.932413 9.244985 64 Au 10.009424 9.987386 7.009254 65 C 3.011716 8.602468 3.353378 66 C 6.843497 3.521480 3.592525 67 C 2.959307 8.136498 10.181569 68 C 7.217019 3.406162 10.597084 69 C 2.599547 13.483051 9.813154 70 C 2.198903 12.288687 4.063936 71 C 8.041343 11.408831 1.653440 72 C 7.536025 10.292401 12.321551 73 C 5.677946 15.659933 10.694099 74 C 11.925300 16.981933 10.367392 75 C 12.315326 16.764431 3.365932 76 C 5.990022 15.952090 3.545612 77 C 12.174016 11.083375 1.699156 78 C 15.891914 15.652027 4.234740 79 C 16.657039 14.628540 9.942549 80 C 11.442060 11.923971 12.382538 81 C 17.119193 10.886844 10.656037 82 C 15.051199 4.843227 10.372155 83 C 14.737525 4.624214 3.386125 84 C 17.228695 10.498164 3.704751 85 C 9.851007 7.584174 1.637382 86 C 11.946079 2.110309 4.131347 87 C 10.636787 1.867963 9.862760 88 C 10.862427 7.743451 12.369847 89 H 2.707406 7.774011 2.701854 90 H 3.711557 9.263838 2.830441 91 H 2.121411 9.165161 3.660212 92 H 6.414025 3.353863 4.586132 93 H 7.749033 2.912856 3.467081 94 H 6.108657 3.275233 2.814333 95 H 2.521062 7.453173 10.921436 96 H 2.766427 7.771738 9.167118 97 H 2.543457 9.145284 10.303097 98 H 7.614543 2.425552 10.308767 99 H 6.344185 3.269941 11.246800 100 H 7.991667 3.985297 11.111742 101 H 2.557096 13.461864 10.908971 102 H 1.583440 13.497406 9.398219 103 H 3.156691 14.359170 9.468245 104 H 2.000003 11.267867 4.402516 105 H 2.225034 12.329430 2.968144 106 H 1.425908 12.967990 4.445042 107 H 7.377209 11.884240 0.921635 108 H 8.830383 10.853114 1.132100 109 H 8.490994 12.167342 2.300271 110 H 8.529411 10.124014 12.755631 111 H 7.251869 9.435227 11.703055 112 H 6.799247 10.436460 13.121858 113 H 5.800980 14.699885 11.206883 114 H 4.630809 15.798621 10.396703 115 H 5.980413 16.485916 11.348856 116 H 11.662856 17.413200 9.394920 117 H 13.011607 16.833798 10.429908 118 H 11.586590 17.640318 11.178446 119 H 11.740754 17.421413 2.703183 120 H 12.550849 15.822011 2.860112 121 H 13.242553 17.268833 3.664126 122 H 5.019887 15.450571 3.427117 123 H 6.140579 16.680109 2.736328 124 H 6.034344 16.451544 4.519511 125 H 12.741263 11.452694 0.834941 126 H 11.262183 10.571873 1.365953 127 H 12.791786 10.389837 2.278466 128 H 15.937447 15.654031 3.138494 129 H 16.849510 15.995567 4.647489 130 H 15.081610 16.301186 4.580209 131 H 17.159945 15.518270 9.543126 132 H 17.168478 13.724123 9.599966 133 H 16.644500 14.666148 11.038684 134 H 10.833489 11.163462 12.886849 135 H 10.805805 12.541725 11.742358 136 H 11.942037 12.551407 13.129538 137 H 17.826411 11.661867 10.334387 138 H 17.622742 10.195563 11.342023 139 H 16.253745 11.347957 11.145365 140 H 15.569726 4.872849 9.408462 141 H 14.375159 3.979938 10.408394 142 H 15.778401 4.793685 11.192868 143 H 14.658218 3.572233 3.687375 144 H 15.620582 4.755662 2.748539 145 H 13.831768 4.925630 2.848691 146 H 17.291257 11.591454 3.616505 147 H 17.825472 10.016154 2.918134 148 H 17.581283 10.182591 4.692886 149 H 9.793232 6.765091 0.911200 150 H 9.935962 8.541836 1.108770 151 H 8.958246 7.588582 2.269279 152 H 11.928333 2.104680 3.034747 153 H 11.737241 1.102789 4.513904 154 H 12.921956 2.449453 4.491713 155 H 10.627419 1.875778 10.959064 156 H 11.172469 0.982649 9.497468 157 H 9.613712 1.872801 9.476404 158 H 11.769779 7.898051 11.777525 159 H 11.062409 7.047101 13.193556 160 H 10.517741 8.704543 12.771397 ---------------------------------------------------------------------- Energy is -20.827104434 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.241 4.544 Dihedral: 7 39 9 40 -6.661 -5.496 Dihedral: 40 9 31 10 5.853 5.258 Dihedral: 10 31 23 28 -6.416 -5.341 Dihedral: 28 23 12 14 5.706 4.829 Dihedral: 14 12 6 13 -6.371 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 157 -18979.0095145 -0.0000727 0.001287 0.029386 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.617702Ha -20.4352918Ha 1.44E-02 146.7m 1 Ef -18978.611209Ha -20.4287986Ha 1.13E-02 146.8m 2 Ef -18978.618864Ha -20.4364539Ha 2.47E-03 146.8m 3 Ef -18978.618183Ha -20.4357727Ha 1.24E-03 146.9m 4 Ef -18978.618067Ha -20.4356568Ha 8.37E-04 146.9m 5 Ef -18978.618026Ha -20.4356157Ha 5.64E-04 147.0m 6 Ef -18978.618020Ha -20.4356098Ha 9.12E-05 147.0m 7 Ef -18978.618040Ha -20.4356300Ha 3.76E-05 147.1m 8 Ef -18978.618044Ha -20.4356339Ha 1.88E-05 147.1m 9 Ef -18978.618045Ha -20.4356353Ha 1.05E-05 147.2m 10 Ef -18978.618046Ha -20.4356363Ha 5.95E-06 147.2m 11 Ef -18978.618047Ha -20.4356372Ha 2.54E-06 147.3m 12 Ef -18978.618048Ha -20.4356378Ha 1.11E-06 147.3m 13 Ef -18978.618048Ha -20.4356380Ha 6.67E-07 147.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16854Ha -4.586eV Energy of Lowest Unoccupied Molecular Orbital: -0.11427Ha -3.110eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.795508 21.128432 17.690399 -0.000005 -0.000023 -0.000233 df S 14.419904 22.364190 21.431510 -0.000245 -0.000353 -0.000275 df Au 15.837845 18.609444 8.778221 -0.000403 -0.000271 0.000008 df S 13.367812 19.256127 4.948720 0.000156 0.000221 0.000470 df Au 18.040575 24.276037 13.286862 -0.000106 -0.000024 0.000391 df Au 21.825973 26.651092 16.246389 0.002422 0.004811 0.000156 df Au 13.697642 25.324530 10.283114 -0.004062 0.003346 0.000018 df Au 14.666652 15.433110 13.184849 0.000149 -0.000259 -0.000222 df Au 10.742279 17.607317 16.181925 -0.005767 0.000411 -0.000283 df Au 16.002943 11.175625 10.188461 -0.000778 -0.005721 -0.000013 df Au 23.332265 22.502512 13.313096 -0.000156 -0.000192 0.000020 df Au 27.389054 20.294741 15.611678 -0.005384 -0.001568 -0.000509 df Au 22.012482 26.902546 10.938638 -0.002847 -0.004914 -0.000105 df Au 27.089070 20.207924 10.325408 0.005590 0.001624 0.000506 df Au 13.588390 20.940347 13.245456 -0.000077 -0.000387 0.000381 df S 8.990402 15.608044 19.860876 -0.000285 -0.000283 0.000321 df S 29.239637 18.973563 6.517001 0.000415 -0.000752 -0.000446 df Au 24.008105 16.944476 13.286704 -0.000072 -0.000254 -0.000006 df Au 21.902524 19.517830 17.737225 0.000211 -0.000138 0.000004 df S 24.047037 20.874228 21.576419 -0.000820 -0.000548 0.000377 df Au 20.198583 21.732268 8.844812 -0.000083 -0.000193 -0.000030 df S 22.012645 23.664866 5.089473 0.000607 -0.000466 -0.000396 df Au 24.099528 12.452752 16.241847 0.003132 -0.005546 0.000363 df S 21.412354 31.139611 9.234814 0.000176 -0.000246 -0.000089 df S 21.057603 28.990832 20.054229 0.000043 0.000164 0.000015 df Au 19.816745 13.275192 13.216162 0.000058 0.000598 0.000116 df S 26.494409 11.986711 20.064610 0.000153 0.000086 0.000256 df Au 24.312344 12.227606 10.924677 -0.003379 0.005354 0.000303 df S 28.293229 10.611833 9.277930 -0.000414 -0.000324 -0.000187 df S 31.408331 18.814969 17.300023 -0.000286 -0.000224 0.000186 df Au 15.889146 10.813112 15.491698 0.001159 0.005438 -0.000062 df S 12.619776 8.022508 17.118338 -0.000068 0.000492 0.000069 df S 13.871694 9.959140 6.360312 -0.000367 -0.000339 -0.000065 df S 13.757379 27.701919 6.414899 0.000130 0.000047 0.000012 df Au 17.940159 15.905133 17.669515 0.000165 0.000091 -0.000155 df S 17.957756 13.312329 21.472865 0.000064 -0.000479 0.000324 df Au 20.740150 16.423240 8.762694 -0.000046 0.000438 -0.000272 df S 21.500646 13.929461 4.963049 -0.000268 0.000057 -0.000215 df Au 13.440769 25.551242 15.581718 0.004550 -0.003524 -0.000235 df Au 10.432744 17.626864 10.880779 0.005713 0.000192 0.000704 df S 7.122354 14.930275 9.206432 0.000455 0.000056 -0.000075 df S 12.656305 29.729605 17.331797 0.000022 -0.000294 0.000075 df Au 10.806948 11.823447 18.471681 0.000283 -0.000632 -0.000470 df Au 10.499379 12.453109 7.770853 -0.000075 0.000365 0.000095 df Au 16.852066 29.359655 18.715432 -0.000140 -0.000030 -0.000193 df Au 17.573224 29.440229 7.819572 0.000111 -0.000144 0.000042 df Au 28.937999 15.427240 18.725091 0.000088 0.000236 -0.000323 df Au 28.773855 14.792373 7.882348 -0.000006 0.000250 -0.000099 df Au 20.826089 10.087063 7.119687 0.000069 -0.000144 0.000037 df S 20.038032 6.074933 8.907187 -0.000637 0.000388 -0.000192 df Au 20.896506 6.560209 13.236782 0.000017 -0.000039 -0.000217 df Au 19.839707 9.881762 19.347014 0.000017 -0.000004 -0.000186 df S 21.850564 6.316950 17.565721 0.000325 0.000510 0.000034 df Au 25.705233 24.967515 7.211683 -0.000269 0.000133 0.000267 df S 29.543916 26.316569 9.055269 0.000604 0.000460 0.000689 df Au 28.576543 26.765102 13.359863 0.000052 -0.000130 -0.000080 df Au 26.138307 24.182600 19.434723 0.000413 0.000612 -0.000454 df S 28.199538 27.719659 17.674415 -0.000286 -0.000099 0.000043 df Au 10.344795 21.738927 7.076013 0.000147 0.000008 -0.000273 df S 7.205243 24.358642 8.861068 -0.000384 -0.000028 0.000113 df Au 7.133768 23.311721 13.163969 -0.000260 0.000038 -0.000060 df Au 10.522962 22.492278 19.273693 0.000229 0.000107 0.000130 df S 6.433538 22.558093 17.476828 -0.000094 -0.000064 -0.000083 df Au 18.916683 18.873192 13.245503 0.000062 -0.000520 0.000114 df C 5.703741 16.255628 6.324204 0.000158 -0.000204 0.000380 df C 12.933427 6.645261 6.795058 -0.000019 0.000307 -0.000201 df C 5.586843 15.375942 19.226963 0.000623 -0.000117 0.000171 df C 13.640792 6.445643 20.043992 0.000104 -0.000143 -0.000003 df C 4.922817 25.496103 18.541238 -0.000046 -0.000406 -0.000154 df C 4.153319 23.209472 7.687075 0.000567 0.000227 0.000300 df C 15.203563 21.577614 3.130500 0.000145 0.000610 -0.000310 df C 14.237200 19.432048 23.275499 -0.000052 0.000263 -0.000313 df C 10.736617 29.584363 20.226666 -0.000517 -0.000163 0.000109 df C 22.539392 32.095057 19.585357 -0.000442 -0.000567 0.000080 df C 23.271299 31.672269 6.343511 0.000291 0.000127 -0.000188 df C 11.311951 30.147799 6.705297 0.000269 -0.000217 -0.000252 df C 23.011876 20.927910 3.215259 -0.000311 -0.000032 0.000463 df C 30.017684 29.589163 8.005827 -0.000231 -0.001141 0.000227 df C 31.483978 27.632595 18.785263 -0.000780 0.000130 -0.000344 df C 21.608064 22.551034 23.392821 -0.000133 0.000318 0.000192 df C 32.341820 20.572345 20.152178 0.000300 0.000424 0.000135 df C 28.440276 9.147551 19.593667 -0.000098 0.000087 0.000099 df C 27.844135 8.748544 6.381421 0.000111 0.000156 0.000433 df C 32.564790 19.843507 7.009676 -0.000491 -0.000193 -0.000214 df C 18.596972 14.326246 3.097908 -0.000520 -0.000013 -0.000232 df C 22.589894 3.990155 7.811472 -0.000144 0.000113 0.000097 df C 20.080037 3.527350 18.634879 0.000021 -0.000316 0.000174 df C 20.545365 14.637200 23.369376 -0.000059 0.000097 -0.000201 df H 5.139180 14.690040 5.086773 -0.000196 -0.000110 -0.000154 df H 7.023762 17.514745 5.342562 0.000011 0.000195 -0.000013 df H 4.012932 17.309985 6.898587 -0.000495 -0.000158 -0.000022 df H 12.123131 6.329957 8.672869 0.000129 -0.000002 0.000012 df H 14.644603 5.496221 6.561067 0.000268 -0.000126 -0.000234 df H 11.545272 6.178259 5.325506 -0.000395 -0.000127 -0.000389 df H 4.756346 14.086030 20.624403 -0.000397 -0.000303 0.000365 df H 5.227761 14.684703 17.310018 0.000220 -0.000002 -0.000115 df H 4.800158 17.281576 19.452892 0.000132 0.000268 0.000271 df H 14.379520 4.584412 19.505614 -0.000016 -0.000316 -0.000280 df H 11.992523 6.205804 21.279675 -0.000319 0.000119 0.000115 df H 15.113614 7.540138 21.005127 0.000126 0.000319 -0.000165 df H 4.845982 25.465834 20.612679 -0.000137 -0.000197 0.000183 df H 3.001226 25.524617 17.760928 -0.000235 -0.000186 -0.000003 df H 5.978486 27.146194 17.878750 0.000164 0.000068 -0.000515 df H 3.779870 21.283447 8.337256 -0.000098 -0.000099 0.000318 df H 4.204279 23.276580 5.616234 0.000289 0.000340 0.000029 df H 2.689648 24.494811 8.397691 0.000127 0.000180 0.000002 df H 13.944904 22.486266 1.756250 -0.000146 0.000322 0.000018 df H 16.691660 20.530596 2.135882 -0.000144 0.000017 -0.000227 df H 16.056400 23.004540 4.360225 -0.000047 -0.000077 0.000210 df H 16.113609 19.105353 24.095382 0.000176 0.000030 0.000051 df H 13.699223 17.815822 22.101460 -0.000153 -0.000219 -0.000063 df H 12.844632 19.697914 24.788752 -0.000136 -0.000157 -0.000026 df H 10.961315 27.762851 21.185734 0.000250 -0.000057 -0.000143 df H 8.756776 29.861848 19.671951 -0.000351 0.000393 -0.000193 df H 11.325431 31.134761 21.471204 0.000130 0.000255 -0.000089 df H 22.036425 32.908898 17.749223 0.000111 0.000267 -0.000344 df H 24.592537 31.816200 19.695411 0.000462 0.000142 0.000277 df H 21.905236 33.340583 21.119235 0.000002 0.000437 0.000527 df H 22.174910 32.900441 5.084260 -0.000262 0.000213 0.000234 df H 23.726360 29.885215 5.400552 0.000068 -0.000075 0.000099 df H 25.016920 32.642575 6.902854 0.000098 0.000358 -0.000031 df H 9.478542 29.199972 6.484505 -0.000566 -0.000316 -0.000272 df H 11.596462 31.519734 5.172942 -0.000112 0.000596 -0.000737 df H 11.399165 31.094597 8.543973 -0.000023 0.000108 0.000225 df H 24.077717 21.624277 1.579045 0.000155 0.000232 0.000335 df H 21.288290 19.957362 2.596644 -0.000395 -0.000063 0.000533 df H 24.184079 19.626686 4.313844 0.000151 0.000182 -0.000298 df H 30.098652 29.598283 5.933717 0.000173 0.000086 -0.000328 df H 31.826946 30.239675 8.784028 0.000233 0.000000 -0.000122 df H 28.485262 30.809185 8.668275 -0.000091 0.000265 0.000395 df H 32.437872 29.314311 18.036897 -0.000121 0.000090 0.000041 df H 32.446624 25.924873 18.129706 0.000115 0.000079 -0.000218 df H 31.464208 27.694976 20.856683 -0.000024 0.000039 -0.000107 df H 20.454215 21.117987 24.348730 0.000225 0.000114 0.000273 df H 20.407881 23.715897 22.176473 0.000165 0.000105 0.000234 df H 22.551757 23.743595 24.800802 -0.000053 0.000125 -0.000338 df H 33.696002 22.024059 19.548810 0.000533 0.000059 -0.000287 df H 33.272770 19.260898 21.460322 -0.000007 -0.000235 -0.000024 df H 30.704242 21.457343 21.063381 0.000091 0.000052 0.000139 df H 29.422542 9.203354 17.773013 0.000264 0.000137 0.000109 df H 27.161741 7.516058 19.660667 -0.000200 0.000004 0.000145 df H 29.814056 9.050219 21.145051 0.000166 -0.000233 0.000065 df H 27.707649 6.757689 6.944776 -0.000051 -0.000182 0.000102 df H 29.506171 9.008294 5.169421 0.000153 -0.000134 0.000014 df H 26.125857 9.314587 5.374756 0.000233 -0.000089 0.000022 df H 32.684821 21.909173 6.846870 -0.000060 0.000689 -0.000101 df H 33.691822 18.934649 5.522272 0.000515 -0.000253 -0.000561 df H 33.229409 19.244161 8.876282 0.000009 -0.000045 0.000283 df H 18.486078 12.773473 1.729945 0.000118 0.000025 0.000278 df H 18.754673 16.135094 2.095805 0.000148 -0.000157 -0.000194 df H 16.912868 14.335714 4.297964 0.000006 0.000040 0.000008 df H 22.558018 3.982481 5.739548 -0.000194 0.000175 0.000113 df H 22.198894 2.084917 8.532555 -0.000085 -0.000263 -0.000032 df H 24.429864 4.637046 8.497291 0.000329 -0.000172 0.000044 df H 20.056585 3.541295 20.706643 -0.000031 0.000211 -0.000103 df H 21.089775 1.851917 17.946387 0.000344 -0.000046 -0.000051 df H 18.149132 3.544406 17.897507 -0.000059 -0.000045 0.000018 df H 22.258959 14.929384 22.246778 0.000513 0.000080 -0.000027 df H 20.929451 13.322284 24.925665 -0.000381 -0.000125 -0.000154 df H 19.896871 16.454552 24.129838 0.000113 0.000424 0.000290 df binding energy -20.8271921Ha -566.73697eV -13069.521kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.2799635Ha Electrostatic = -1.8081598Ha Exchange-correlation = 7.3465631Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3915541Ha ===================== Total DFT-D energy = -18979.0096022Ha Total Energy Binding E Time Iter Ef -18979.009602Ha -20.8271921Ha 147.6m 15 Df binding energy extrapolated to T=0K -20.8271921 Ha -566.73697 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 158 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.887800 11.180685 9.361356 2 S 7.630684 11.834620 11.341067 3 Au 8.381027 9.847694 4.645234 4 S 7.073941 10.189904 2.618750 5 Au 9.546661 12.846325 7.031105 6 Au 11.549808 14.103151 8.597219 7 Au 7.248480 13.401164 5.441590 8 Au 7.761258 8.166850 6.977122 9 Au 5.684569 9.317391 8.563106 10 Au 8.468393 5.913886 5.391501 11 Au 12.346903 11.907816 7.044987 12 Au 14.493663 10.739514 8.261344 13 Au 11.648504 14.236214 5.788478 14 Au 14.334918 10.693573 5.463971 15 Au 7.190666 11.081154 7.009193 16 S 4.757516 8.259421 10.509923 17 S 15.472949 10.040377 3.448649 18 Au 12.704542 8.966630 7.031021 19 Au 11.590317 10.328391 9.386135 20 S 12.725144 11.046166 11.417749 21 Au 10.688630 11.500221 4.680473 22 S 11.648590 12.522908 2.693233 23 Au 12.752921 6.589713 8.594815 24 S 11.330930 16.478373 4.886853 25 S 11.143203 15.341288 10.612241 26 Au 10.486570 7.024929 6.993692 27 S 14.020238 6.343094 10.617734 28 Au 12.865538 6.470571 5.781090 29 S 14.972132 5.615540 4.909669 30 S 16.620573 9.956453 9.154778 31 Au 8.408174 5.722052 8.197853 32 S 6.678098 4.245328 9.058634 33 S 7.340585 5.270150 3.365732 34 S 7.280091 14.659224 3.394618 35 Au 9.493523 8.416634 9.350305 36 S 9.502835 7.044581 11.362951 37 Au 10.975215 8.690804 4.637018 38 S 11.377652 7.371153 2.626332 39 Au 7.112549 13.521135 8.245490 40 Au 5.520770 9.327735 5.757860 41 S 3.768988 7.900761 4.871834 42 S 6.697428 15.732229 9.171592 43 Au 5.718790 6.256699 9.774792 44 Au 5.556032 6.589902 4.112158 45 Au 8.917729 15.536461 9.903780 46 Au 9.299350 15.579098 4.137939 47 Au 15.313329 8.163744 9.908892 48 Au 15.226469 7.827787 4.171159 49 Au 11.020692 5.337844 3.767576 50 S 10.603670 3.214716 4.713480 51 Au 11.057955 3.471513 7.004603 52 Au 10.498721 5.229204 10.237999 53 S 11.562820 3.342786 9.295379 54 Au 13.602623 13.212240 3.816258 55 S 15.633967 13.926128 4.791842 56 Au 15.122056 14.163482 7.069735 57 Au 13.831796 12.796881 10.284412 58 S 14.922553 14.668612 9.352898 59 Au 5.474230 11.503745 3.744465 60 S 3.812851 12.890038 4.689075 61 Au 3.775028 12.336032 6.966073 62 Au 5.568512 11.902401 10.199199 63 S 3.404482 11.937229 9.248339 64 Au 10.010278 9.987263 7.009218 65 C 3.018290 8.602108 3.346625 66 C 6.844075 3.516521 3.595790 67 C 2.956430 8.136598 10.174471 68 C 7.218396 3.410887 10.606824 69 C 2.605043 13.491957 9.811601 70 C 2.197842 12.281924 4.067825 71 C 8.045379 11.418381 1.656589 72 C 7.534002 10.282997 12.316864 73 C 5.681573 15.655371 10.703491 74 C 11.927332 16.983973 10.364125 75 C 12.314641 16.760243 3.356841 76 C 5.986027 15.953528 3.548290 77 C 12.177361 11.074573 1.701442 78 C 15.884674 15.657911 4.236501 79 C 16.660604 14.622539 9.940733 80 C 11.434495 11.933493 12.378948 81 C 17.114554 10.886416 10.664074 82 C 15.049946 4.840675 10.368522 83 C 14.734482 4.629530 3.376903 84 C 17.232545 10.500732 3.709361 85 C 9.841094 7.581123 1.639342 86 C 11.954057 2.111499 4.133653 87 C 10.625898 1.866593 9.861153 88 C 10.872139 7.745673 12.366541 89 H 2.719537 7.773634 2.691804 90 H 3.716815 9.268404 2.827162 91 H 2.123552 9.160050 3.650575 92 H 6.415285 3.349669 4.589484 93 H 7.749590 2.908475 3.471967 94 H 6.109495 3.269394 2.818136 95 H 2.516950 7.454006 10.913964 96 H 2.766412 7.770810 9.160067 97 H 2.540134 9.145016 10.294027 98 H 7.609314 2.425966 10.321926 99 H 6.346170 3.283970 11.260719 100 H 7.997780 3.990069 11.115435 101 H 2.564383 13.475939 10.907760 102 H 1.588180 13.507045 9.398678 103 H 3.163679 14.365147 9.461027 104 H 2.000221 11.262715 4.411886 105 H 2.224809 12.317436 2.971983 106 H 1.423301 12.962096 4.443867 107 H 7.379325 11.899219 0.929368 108 H 8.832846 10.864323 1.130260 109 H 8.496681 12.173478 2.307332 110 H 8.526955 10.110117 12.750727 111 H 7.249317 9.427727 11.695589 112 H 6.797086 10.423687 13.117643 113 H 5.800478 14.691468 11.211007 114 H 4.633886 15.802210 10.409948 115 H 5.993160 16.475806 11.362072 116 H 11.661174 17.414639 9.392484 117 H 13.013810 16.836408 10.422362 118 H 11.591752 17.643076 11.175818 119 H 11.734457 17.410164 2.690474 120 H 12.555449 15.814575 2.857849 121 H 13.238384 17.273707 3.652833 122 H 5.015829 15.451960 3.431452 123 H 6.136584 16.679525 2.737403 124 H 6.032178 16.454552 4.521276 125 H 12.741379 11.443075 0.835595 126 H 11.265278 10.560981 1.374085 127 H 12.797663 10.385995 2.282788 128 H 15.927521 15.662737 3.139988 129 H 16.842094 16.002147 4.648308 130 H 15.073752 16.303519 4.587054 131 H 17.165382 15.512465 9.544715 132 H 17.170014 13.718852 9.593827 133 H 16.650142 14.655550 11.036881 134 H 10.823904 11.175158 12.884793 135 H 10.799385 12.549912 11.735284 136 H 11.933876 12.564569 13.124019 137 H 17.831157 11.654630 10.344785 138 H 17.607191 10.192428 11.356314 139 H 16.247985 11.354737 11.146261 140 H 15.569739 4.870205 9.405074 141 H 14.373374 3.977326 10.403977 142 H 15.776919 4.789170 11.189479 143 H 14.662256 3.576015 3.675017 144 H 15.613993 4.766984 2.735540 145 H 13.825208 4.929067 2.844199 146 H 17.296062 11.593835 3.623207 147 H 17.828944 10.019785 2.922261 148 H 17.584246 10.183571 4.697126 149 H 9.782411 6.759431 0.915448 150 H 9.924545 8.538324 1.109052 151 H 8.949904 7.586133 2.274384 152 H 11.937189 2.107438 3.037238 153 H 11.747149 1.103291 4.515233 154 H 12.927727 2.453819 4.496573 155 H 10.613488 1.873973 10.957484 156 H 11.160228 0.979992 9.496819 157 H 9.604107 1.875619 9.470953 158 H 11.778934 7.900290 11.772488 159 H 11.075389 7.049849 13.190094 160 H 10.528971 8.707374 12.768960 ---------------------------------------------------------------------- Energy is -20.827192104 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.217 4.544 Dihedral: 7 39 9 40 -6.654 -5.496 Dihedral: 40 9 31 10 5.879 5.258 Dihedral: 10 31 23 28 -6.428 -5.341 Dihedral: 28 23 12 14 5.686 4.829 Dihedral: 14 12 6 13 -6.372 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 158 -18979.0096022 -0.0000877 0.001141 0.013790 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618055Ha -20.4356448Ha 1.44E-02 147.7m 1 Ef -18978.611357Ha -20.4289468Ha 1.12E-02 147.7m 2 Ef -18978.618973Ha -20.4365634Ha 2.47E-03 147.8m 3 Ef -18978.618277Ha -20.4358672Ha 1.19E-03 147.8m 4 Ef -18978.618167Ha -20.4357571Ha 8.00E-04 147.9m 5 Ef -18978.618133Ha -20.4357234Ha 5.58E-04 147.9m 6 Ef -18978.618132Ha -20.4357222Ha 9.11E-05 148.0m 7 Ef -18978.618153Ha -20.4357430Ha 3.75E-05 148.0m 8 Ef -18978.618157Ha -20.4357467Ha 1.85E-05 148.1m 9 Ef -18978.618158Ha -20.4357481Ha 1.04E-05 148.1m 10 Ef -18978.618159Ha -20.4357494Ha 4.97E-06 148.2m 11 Ef -18978.618160Ha -20.4357503Ha 2.32E-06 148.2m 12 Ef -18978.618161Ha -20.4357509Ha 1.01E-06 148.3m 13 Ef -18978.618161Ha -20.4357510Ha 6.16E-07 148.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16852Ha -4.586eV Energy of Lowest Unoccupied Molecular Orbital: -0.11428Ha -3.110eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.791029 21.126452 17.689345 -0.000140 -0.000139 -0.000122 df S 14.419626 22.362756 21.431964 -0.000366 -0.000689 -0.000085 df Au 15.835485 18.610743 8.782212 -0.000396 -0.000264 0.000149 df S 13.367736 19.255824 4.950458 0.000048 0.000311 0.000436 df Au 18.040614 24.279156 13.285800 -0.000137 0.000071 0.000308 df Au 21.826680 26.651352 16.247641 0.002437 0.004743 0.000203 df Au 13.698258 25.324444 10.282984 -0.003987 0.003264 0.000027 df Au 14.667849 15.430342 13.183339 0.000232 -0.000291 -0.000309 df Au 10.741808 17.607519 16.180142 -0.005748 0.000439 -0.000202 df Au 16.004947 11.174833 10.185817 -0.000785 -0.005703 -0.000142 df Au 23.334476 22.504606 13.313674 -0.000193 -0.000116 0.000068 df Au 27.390887 20.293046 15.610192 -0.005268 -0.001623 -0.000468 df Au 22.015214 26.903113 10.938268 -0.002784 -0.004901 -0.000156 df Au 27.091281 20.208888 10.323080 0.005685 0.001643 0.000349 df Au 13.585452 20.942458 13.244954 -0.000120 -0.000195 0.000412 df S 8.983669 15.608874 19.856434 -0.000210 -0.000264 0.000282 df S 29.246603 18.979371 6.516074 0.000368 -0.000848 -0.000511 df Au 24.007130 16.944878 13.286774 -0.000178 -0.000169 0.000055 df Au 21.901408 19.520340 17.733910 0.000277 -0.000106 -0.000023 df S 24.043494 20.875340 21.572580 -0.000969 -0.000629 0.000437 df Au 20.199051 21.731606 8.847077 -0.000077 -0.000205 0.000049 df S 22.010848 23.662659 5.090137 0.000328 -0.000317 -0.000194 df Au 24.102211 12.451849 16.241466 0.003206 -0.005548 0.000471 df S 21.413337 31.137160 9.231570 0.000147 -0.000320 0.000177 df S 21.060712 28.995550 20.053624 -0.000088 -0.000017 0.000012 df Au 19.817689 13.269946 13.218995 0.000139 0.000527 0.000134 df S 26.495680 11.982891 20.062637 0.000013 0.000185 0.000166 df Au 24.311219 12.225048 10.924011 -0.003391 0.005192 0.000199 df S 28.292381 10.617416 9.274493 -0.000437 -0.000324 -0.000077 df S 31.406349 18.811578 17.301444 -0.000509 -0.000555 -0.000121 df Au 15.888422 10.808538 15.491331 0.001075 0.005274 0.000029 df S 12.619626 8.023307 17.120734 -0.000043 0.000680 -0.000191 df S 13.869748 9.953757 6.361418 -0.000414 -0.000230 -0.000087 df S 13.751799 27.706570 6.418482 0.000368 -0.000092 0.000051 df Au 17.939004 15.907192 17.668065 0.000127 0.000298 -0.000262 df S 17.961123 13.311953 21.472405 0.000198 -0.000408 0.000606 df Au 20.736491 16.423394 8.768190 -0.000143 0.000625 0.000016 df S 21.497178 13.930535 4.964489 -0.000408 -0.000027 -0.000509 df Au 13.440132 25.550083 15.582382 0.004528 -0.003544 -0.000294 df Au 10.433753 17.626337 10.877318 0.005555 0.000127 0.000547 df S 7.124431 14.930213 9.205763 0.000550 0.000013 0.000081 df S 12.657169 29.725886 17.334844 0.000092 -0.000374 -0.000117 df Au 10.802632 11.824328 18.469435 0.000272 -0.000620 -0.000506 df Au 10.500144 12.449661 7.774130 -0.000063 0.000412 0.000143 df Au 16.854687 29.362583 18.716657 -0.000061 0.000002 -0.000181 df Au 17.569737 29.443669 7.818737 0.000023 -0.000169 0.000011 df Au 28.938024 15.424810 18.725845 0.000146 0.000397 -0.000322 df Au 28.775933 14.799348 7.882004 0.000012 0.000404 -0.000082 df Au 20.825901 10.087659 7.121053 0.000057 -0.000127 0.000110 df S 20.041909 6.075106 8.908457 -0.000713 0.000721 -0.000100 df Au 20.896243 6.558942 13.238306 -0.000024 -0.000026 -0.000220 df Au 19.841164 9.880064 19.347441 0.000018 0.000023 -0.000145 df S 21.848671 6.312238 17.566989 0.000349 0.000537 -0.000032 df Au 25.703524 24.967836 7.211510 -0.000274 0.000190 0.000274 df S 29.542117 26.317886 9.055508 0.000550 0.000346 0.000942 df Au 28.576375 26.763074 13.359430 0.000009 -0.000201 -0.000189 df Au 26.138750 24.185365 19.434058 0.000475 0.000878 -0.000515 df S 28.204037 27.718230 17.674262 -0.000307 -0.000332 0.000013 df Au 10.343514 21.740275 7.072660 0.000147 0.000035 -0.000396 df S 7.204074 24.357239 8.861578 -0.000371 -0.000119 0.000008 df Au 7.138358 23.310820 13.166051 -0.000183 -0.000021 0.000002 df Au 10.523236 22.491775 19.276678 0.000312 0.000036 0.000199 df S 6.434661 22.562577 17.479950 -0.000088 0.000147 0.000052 df Au 18.916672 18.873550 13.245448 0.000221 -0.000614 -0.000016 df C 5.710509 16.255636 6.320856 0.000157 -0.000189 0.000313 df C 12.933943 6.638710 6.798354 -0.000059 -0.000130 -0.000249 df C 5.579274 15.376894 19.221684 0.000141 -0.000092 0.000192 df C 13.642770 6.449034 20.049228 0.000227 -0.000577 0.000367 df C 4.928104 25.502610 18.541908 0.000064 -0.000188 -0.000057 df C 4.152600 23.204923 7.689504 0.000289 0.000068 0.000187 df C 15.204174 21.575400 3.131644 0.000227 0.000378 -0.000311 df C 14.237023 19.431843 23.271669 -0.000085 0.000689 -0.000595 df C 10.737853 29.579788 20.231126 -0.000881 0.000232 0.000377 df C 22.544053 32.100772 19.583987 -0.000124 -0.000191 0.000141 df C 23.273960 31.668749 6.338970 0.000720 0.000417 -0.000653 df C 11.303452 30.152566 6.709132 -0.000302 0.000117 -0.000240 df C 23.015328 20.925345 3.213643 0.000054 -0.000942 -0.000375 df C 30.010945 29.592533 8.004353 -0.000162 -0.000435 -0.000032 df C 31.488658 27.629672 18.785351 -0.000502 0.000092 -0.000166 df C 21.605315 22.551859 23.388796 0.000071 -0.000028 0.000133 df C 32.334970 20.571448 20.156000 0.000673 0.000828 0.000729 df C 28.441115 9.143299 19.591591 -0.000138 0.000326 0.000136 df C 27.840699 8.755734 6.376621 0.000121 -0.000090 0.000158 df C 32.572390 19.846685 7.013599 -0.000065 -0.000010 -0.000198 df C 18.594794 14.326203 3.099295 -0.000223 0.000121 -0.000178 df C 22.595681 3.988650 7.812723 0.000332 -0.000308 -0.000051 df C 20.072105 3.525422 18.635144 -0.000217 -0.000323 0.000244 df C 20.548251 14.637204 23.365693 -0.000337 -0.000081 -0.000442 df H 5.148621 14.691352 5.081518 -0.000196 0.000094 -0.000048 df H 7.028581 17.517861 5.341046 -0.000147 0.000200 -0.000050 df H 4.017940 17.307051 6.892699 -0.000271 -0.000304 -0.000130 df H 12.121400 6.322978 8.674203 0.000298 -0.000070 -0.000269 df H 14.645979 5.492262 6.569793 -0.000088 0.000100 -0.000097 df H 11.549471 6.171004 5.326991 -0.000183 0.000022 -0.000157 df H 4.748409 14.091396 20.621640 -0.000273 -0.000127 0.000158 df H 5.221730 14.680893 17.307141 0.000286 0.000105 0.000181 df H 4.794412 17.282800 19.441653 0.000262 -0.000054 0.000198 df H 14.381114 4.588618 19.512478 -0.000126 0.000051 -0.000182 df H 11.996499 6.211633 21.286259 0.000018 0.000191 -0.000039 df H 15.115122 7.544877 21.007706 -0.000104 0.000161 -0.000258 df H 4.852088 25.473698 20.612532 -0.000128 -0.000228 -0.000111 df H 3.006501 25.533884 17.762629 -0.000128 -0.000145 0.000056 df H 5.985599 27.149255 17.877565 -0.000036 -0.000296 -0.000407 df H 3.783302 21.280297 8.342051 0.000058 0.000327 0.000224 df H 4.204657 23.270217 5.619874 0.000286 0.000401 0.000463 df H 2.686119 24.487992 8.395966 0.000221 -0.000039 -0.000210 df H 13.942499 22.481979 1.759176 -0.000216 0.000290 0.000211 df H 16.693525 20.530231 2.136840 -0.000067 0.000043 -0.000241 df H 16.055116 23.005718 4.358985 -0.000071 0.000030 0.000141 df H 16.112687 19.102082 24.091537 0.000082 -0.000057 -0.000042 df H 13.700045 17.815209 22.098409 -0.000045 -0.000146 0.000101 df H 12.844192 19.695940 24.784472 -0.000077 -0.000156 -0.000172 df H 10.960563 27.758783 21.189938 0.000069 0.000261 -0.000183 df H 8.758889 29.855549 19.678488 0.000124 0.000134 0.000008 df H 11.328557 31.126702 21.476216 0.000040 -0.000254 -0.000360 df H 22.036038 32.916009 17.750834 0.000190 0.000181 -0.000070 df H 24.596383 31.821193 19.687604 0.000135 0.000230 0.000196 df H 21.913668 33.344504 21.119773 0.000074 0.000310 0.000295 df H 22.179158 32.896783 5.080424 0.000025 0.000014 0.000512 df H 23.729296 29.881630 5.397763 0.000048 0.000112 0.000211 df H 25.017255 32.638781 6.899507 -0.000416 0.000112 -0.000177 df H 9.470596 29.204539 6.492489 -0.000361 -0.000147 -0.000267 df H 11.588033 31.519253 5.173421 -0.000068 0.000326 -0.000526 df H 11.394578 31.103358 8.544878 -0.000016 0.000052 0.000017 df H 24.082534 21.623615 1.581544 -0.000158 0.000067 0.000823 df H 21.291628 19.959851 2.595107 0.000139 0.000431 0.000882 df H 24.183276 19.625298 4.314851 -0.000198 0.000574 -0.000533 df H 30.090955 29.599420 5.933138 0.000157 0.000009 -0.000054 df H 31.817647 30.245878 8.783127 -0.000113 -0.000110 -0.000208 df H 28.475938 30.805947 8.668424 0.000237 -0.000118 0.000336 df H 32.445047 29.310103 18.039321 -0.000132 -0.000150 0.000183 df H 32.448184 25.922803 18.127384 -0.000157 0.000490 -0.000106 df H 31.470075 27.689544 20.855793 0.000044 0.000039 -0.000462 df H 20.447220 21.119075 24.340979 0.000032 -0.000024 0.000230 df H 20.406519 23.721030 22.173606 -0.000040 0.000266 0.000125 df H 22.551152 23.742918 24.797971 0.000187 0.000380 -0.000223 df H 33.688686 22.021236 19.556156 0.000013 -0.000567 0.000054 df H 33.262145 19.263169 21.465581 -0.000478 0.000493 -0.000532 df H 30.697927 21.454500 21.065254 0.000725 -0.000283 -0.000002 df H 29.422157 9.192686 17.769460 0.000446 -0.000019 -0.000005 df H 27.161809 7.512198 19.664205 -0.000249 -0.000066 0.000203 df H 29.817420 9.046023 21.140784 0.000185 -0.000322 0.000024 df H 27.709205 6.765388 6.938717 0.000053 0.000174 -0.000007 df H 29.499114 9.017952 5.162632 -0.000255 -0.000248 0.000258 df H 26.121109 9.320621 5.373032 0.000474 -0.000128 0.000091 df H 32.694304 21.911300 6.855975 -0.000039 0.000243 -0.000035 df H 33.696166 18.940450 5.523993 0.000183 -0.000081 -0.000291 df H 33.236664 19.242726 8.877843 -0.000040 0.000094 0.000014 df H 18.488770 12.773567 1.729388 0.000178 -0.000337 0.000161 df H 18.750633 16.138160 2.101752 0.000185 0.000027 -0.000136 df H 16.908640 14.331243 4.297961 -0.000234 0.000079 0.000157 df H 22.560008 3.980587 5.741372 -0.000287 0.000213 0.000269 df H 22.207803 2.083951 8.535905 -0.000002 -0.000205 -0.000099 df H 24.433473 4.640452 8.497151 0.000027 -0.000174 0.000036 df H 20.053075 3.537058 20.706890 0.000038 0.000208 -0.000123 df H 21.075986 1.847452 17.943309 0.000391 -0.000156 -0.000052 df H 18.140622 3.549870 17.900349 0.000025 -0.000003 -0.000007 df H 22.262294 14.932838 22.244440 0.000602 0.000099 0.000109 df H 20.936973 13.322675 24.921338 -0.000266 -0.000135 -0.000167 df H 19.897948 16.453617 24.127140 0.000059 0.000444 0.000233 df binding energy -20.8272651Ha -566.73896eV -13069.567kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.2793159Ha Electrostatic = -1.8113731Ha Exchange-correlation = 7.3490156Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3915141Ha ===================== Total DFT-D energy = -18979.0096752Ha Total Energy Binding E Time Iter Ef -18979.009675Ha -20.8272651Ha 148.5m 15 Df binding energy extrapolated to T=0K -20.8272651 Ha -566.73896 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 159 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.885430 11.179637 9.360798 2 S 7.630538 11.833861 11.341307 3 Au 8.379778 9.848381 4.647347 4 S 7.073901 10.189743 2.619670 5 Au 9.546682 12.847976 7.030543 6 Au 11.550182 14.103288 8.597881 7 Au 7.248806 13.401119 5.441521 8 Au 7.761891 8.165385 6.976323 9 Au 5.684320 9.317498 8.562162 10 Au 8.469453 5.913467 5.390102 11 Au 12.348073 11.908925 7.045293 12 Au 14.494633 10.738617 8.260558 13 Au 11.649949 14.236514 5.788282 14 Au 14.336089 10.694083 5.462738 15 Au 7.189111 11.082271 7.008928 16 S 4.753953 8.259861 10.507572 17 S 15.476636 10.043451 3.448158 18 Au 12.704026 8.966844 7.031058 19 Au 11.589726 10.329719 9.384381 20 S 12.723269 11.046754 11.415718 21 Au 10.688877 11.499871 4.681671 22 S 11.647639 12.521740 2.693585 23 Au 12.754341 6.589235 8.594613 24 S 11.331450 16.477075 4.885136 25 S 11.144849 15.343784 10.611921 26 Au 10.487069 7.022153 6.995191 27 S 14.020910 6.341073 10.616690 28 Au 12.864943 6.469217 5.780737 29 S 14.971683 5.618495 4.907851 30 S 16.619524 9.954658 9.155530 31 Au 8.407791 5.719632 8.197659 32 S 6.678018 4.245751 9.059902 33 S 7.339555 5.267301 3.366318 34 S 7.277138 14.661686 3.396514 35 Au 9.492912 8.417724 9.349538 36 S 9.504617 7.044382 11.362708 37 Au 10.973279 8.690886 4.639926 38 S 11.375817 7.371721 2.627094 39 Au 7.112212 13.520521 8.245842 40 Au 5.521304 9.327456 5.756029 41 S 3.770086 7.900728 4.871480 42 S 6.697885 15.730262 9.173204 43 Au 5.716507 6.257165 9.773604 44 Au 5.556437 6.588077 4.113893 45 Au 8.919116 15.538010 9.904429 46 Au 9.297504 15.580919 4.137497 47 Au 15.313343 8.162458 9.909290 48 Au 15.227568 7.831478 4.170977 49 Au 11.020592 5.338159 3.768299 50 S 10.605722 3.214807 4.714152 51 Au 11.057816 3.470842 7.005410 52 Au 10.499492 5.228305 10.238225 53 S 11.561819 3.340293 9.296050 54 Au 13.601719 13.212410 3.816167 55 S 15.633015 13.926825 4.791969 56 Au 15.121966 14.162409 7.069506 57 Au 13.832031 12.798344 10.284061 58 S 14.924934 14.667856 9.352816 59 Au 5.473552 11.504458 3.742690 60 S 3.812232 12.889296 4.689345 61 Au 3.777457 12.335555 6.967174 62 Au 5.568657 11.902134 10.200779 63 S 3.405076 11.939602 9.249991 64 Au 10.010272 9.987453 7.009189 65 C 3.021871 8.602112 3.344853 66 C 6.844348 3.513054 3.597534 67 C 2.952425 8.137102 10.171677 68 C 7.219443 3.412682 10.609595 69 C 2.607840 13.495400 9.811955 70 C 2.197461 12.279516 4.069110 71 C 8.045702 11.417210 1.657195 72 C 7.533908 10.282888 12.314837 73 C 5.682227 15.652950 10.705851 74 C 11.929799 16.986997 10.363399 75 C 12.316049 16.758380 3.354438 76 C 5.981529 15.956051 3.550320 77 C 12.179187 11.073216 1.700587 78 C 15.881108 15.659694 4.235721 79 C 16.663080 14.620993 9.940780 80 C 11.433040 11.933930 12.376818 81 C 17.110929 10.885941 10.666096 82 C 15.050390 4.838425 10.367423 83 C 14.732664 4.633335 3.374362 84 C 17.236567 10.502413 3.711437 85 C 9.839941 7.581100 1.640076 86 C 11.957119 2.110703 4.134315 87 C 10.621700 1.865573 9.861294 88 C 10.873666 7.745675 12.364592 89 H 2.724533 7.774329 2.689024 90 H 3.719365 9.270053 2.826360 91 H 2.126203 9.158497 3.647459 92 H 6.414368 3.345976 4.590190 93 H 7.750318 2.906380 3.476585 94 H 6.111717 3.265555 2.818922 95 H 2.512750 7.456845 10.912502 96 H 2.763220 7.768794 9.158545 97 H 2.537094 9.145664 10.288080 98 H 7.610158 2.428192 10.325559 99 H 6.348274 3.287054 11.264203 100 H 7.998578 3.992577 11.116799 101 H 2.567614 13.480100 10.907682 102 H 1.590972 13.511950 9.399578 103 H 3.167443 14.366767 9.460400 104 H 2.002037 11.261048 4.414423 105 H 2.225009 12.314068 2.973909 106 H 1.421433 12.958487 4.442954 107 H 7.378053 11.896951 0.930916 108 H 8.833833 10.864130 1.130767 109 H 8.496002 12.174102 2.306675 110 H 8.526467 10.108387 12.748692 111 H 7.249752 9.427403 11.693975 112 H 6.796854 10.422642 13.115378 113 H 5.800080 14.689315 11.213232 114 H 4.635004 15.798876 10.413407 115 H 5.994814 16.471541 11.364724 116 H 11.660969 17.418402 9.393337 117 H 13.015845 16.839050 10.418232 118 H 11.596214 17.645152 11.176103 119 H 11.736705 17.408228 2.688445 120 H 12.557003 15.812678 2.856373 121 H 13.238561 17.271699 3.651062 122 H 5.011624 15.454376 3.435677 123 H 6.132123 16.679271 2.737656 124 H 6.029751 16.459188 4.521755 125 H 12.743928 11.442724 0.836917 126 H 11.267044 10.562298 1.373271 127 H 12.797238 10.385261 2.283321 128 H 15.923447 15.663339 3.139681 129 H 16.837174 16.005429 4.647830 130 H 15.068818 16.301805 4.587132 131 H 17.169179 15.510239 9.545998 132 H 17.170840 13.717757 9.592599 133 H 16.653247 14.652676 11.036410 134 H 10.820203 11.175733 12.880691 135 H 10.798665 12.552629 11.733767 136 H 11.933556 12.564211 13.122521 137 H 17.827285 11.653136 10.348672 138 H 17.601569 10.193630 11.359096 139 H 16.244643 11.353232 11.147252 140 H 15.569535 4.864560 9.403193 141 H 14.373410 3.975284 10.405849 142 H 15.778699 4.786949 11.187221 143 H 14.663080 3.580089 3.671811 144 H 15.610259 4.772095 2.731947 145 H 13.822696 4.932260 2.843286 146 H 17.301081 11.594961 3.628026 147 H 17.831243 10.022855 2.923171 148 H 17.588085 10.182812 4.697952 149 H 9.783836 6.759480 0.915153 150 H 9.922407 8.539946 1.112199 151 H 8.947667 7.583767 2.274383 152 H 11.938242 2.106436 3.038203 153 H 11.751863 1.102779 4.517007 154 H 12.929637 2.455621 4.496499 155 H 10.611630 1.871731 10.957614 156 H 11.152931 0.977629 9.495190 157 H 9.599604 1.878510 9.472457 158 H 11.780699 7.902118 11.771251 159 H 11.079369 7.050056 13.187804 160 H 10.529540 8.706879 12.767533 ---------------------------------------------------------------------- Energy is -20.827265108 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.206 4.544 Dihedral: 7 39 9 40 -6.644 -5.496 Dihedral: 40 9 31 10 5.916 5.258 Dihedral: 10 31 23 28 -6.470 -5.341 Dihedral: 28 23 12 14 5.662 4.829 Dihedral: 14 12 6 13 -6.367 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 159 -18979.0096752 -0.0000730 0.000969 0.019938 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618082Ha -20.4356717Ha 1.44E-02 148.6m 1 Ef -18978.611421Ha -20.4290110Ha 1.13E-02 148.7m 2 Ef -18978.619056Ha -20.4366461Ha 2.47E-03 148.7m 3 Ef -18978.618372Ha -20.4359621Ha 1.22E-03 148.8m 4 Ef -18978.618260Ha -20.4358504Ha 8.26E-04 148.8m 5 Ef -18978.618223Ha -20.4358133Ha 5.75E-04 148.9m 6 Ef -18978.618218Ha -20.4358082Ha 9.12E-05 148.9m 7 Ef -18978.618239Ha -20.4358286Ha 3.76E-05 149.0m 8 Ef -18978.618242Ha -20.4358324Ha 1.87E-05 149.0m 9 Ef -18978.618244Ha -20.4358338Ha 1.05E-05 149.1m 10 Ef -18978.618245Ha -20.4358350Ha 5.26E-06 149.1m 11 Ef -18978.618246Ha -20.4358359Ha 2.42E-06 149.2m 12 Ef -18978.618247Ha -20.4358365Ha 1.05E-06 149.2m 13 Ef -18978.618247Ha -20.4358367Ha 6.35E-07 149.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16848Ha -4.585eV Energy of Lowest Unoccupied Molecular Orbital: -0.11431Ha -3.111eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.788364 21.124145 17.688354 -0.000188 -0.000224 -0.000059 df S 14.420268 22.356673 21.433834 -0.000301 -0.000612 -0.000043 df Au 15.833887 18.611483 8.784350 -0.000383 -0.000265 0.000286 df S 13.370527 19.259828 4.948746 0.000039 0.000244 0.000336 df Au 18.041367 24.280760 13.285013 -0.000102 0.000062 0.000220 df Au 21.828144 26.650783 16.248184 0.002453 0.004660 0.000245 df Au 13.698809 25.324955 10.283691 -0.003943 0.003200 -0.000042 df Au 14.669008 15.428199 13.181981 0.000270 -0.000289 -0.000369 df Au 10.742530 17.607788 16.178687 -0.005783 0.000374 0.000055 df Au 16.006171 11.173940 10.183633 -0.000785 -0.005673 -0.000283 df Au 23.336870 22.505906 13.313988 -0.000252 -0.000063 0.000112 df Au 27.391580 20.291034 15.612507 -0.005186 -0.001607 -0.000363 df Au 22.017498 26.903914 10.937255 -0.002736 -0.004863 -0.000199 df Au 27.094286 20.208695 10.322274 0.005798 0.001613 0.000041 df Au 13.584422 20.944107 13.243530 -0.000072 -0.000048 0.000387 df S 8.978031 15.610871 19.850983 0.000053 -0.000234 0.000193 df S 29.253764 18.987528 6.517469 0.000189 -0.000695 -0.000500 df Au 24.006392 16.945270 13.286705 -0.000246 -0.000109 0.000110 df Au 21.900770 19.522369 17.731974 0.000304 -0.000100 -0.000071 df S 24.037232 20.880164 21.572596 -0.000753 -0.000657 0.000274 df Au 20.199484 21.731180 8.849491 -0.000070 -0.000167 0.000092 df S 22.010225 23.658224 5.091255 0.000019 -0.000068 0.000081 df Au 24.103141 12.451625 16.240392 0.003247 -0.005514 0.000568 df S 21.414819 31.135156 9.224741 0.000215 -0.000324 0.000317 df S 21.065967 28.999467 20.052668 -0.000173 -0.000210 0.000052 df Au 19.818545 13.265509 13.218895 0.000178 0.000468 0.000126 df S 26.494156 11.976869 20.061119 -0.000118 0.000278 0.000127 df Au 24.311820 12.223377 10.921608 -0.003381 0.005032 0.000075 df S 28.292294 10.621606 9.266800 -0.000413 -0.000208 0.000150 df S 31.404635 18.809602 17.308855 -0.000463 -0.000526 -0.000247 df Au 15.888924 10.804842 15.491944 0.001035 0.005130 0.000117 df S 12.621488 8.022564 17.126171 0.000082 0.000560 -0.000422 df S 13.870641 9.945518 6.362140 -0.000327 -0.000033 -0.000113 df S 13.745519 27.709687 6.421650 0.000423 -0.000211 0.000058 df Au 17.939375 15.906938 17.666371 0.000079 0.000358 -0.000254 df S 17.967593 13.314784 21.473019 0.000097 -0.000297 0.000601 df Au 20.734032 16.422172 8.771140 -0.000172 0.000669 0.000161 df S 21.490811 13.931378 4.963827 -0.000345 -0.000015 -0.000548 df Au 13.439994 25.549172 15.585362 0.004450 -0.003494 -0.000244 df Au 10.435743 17.624985 10.872202 0.005418 0.000083 0.000351 df S 7.126977 14.929825 9.200513 0.000487 0.000034 0.000264 df S 12.657680 29.722566 17.342212 0.000013 -0.000395 -0.000262 df Au 10.800585 11.827380 18.467390 0.000168 -0.000388 -0.000423 df Au 10.502940 12.444666 7.773905 0.000016 0.000373 0.000128 df Au 16.858281 29.363160 18.719480 -0.000001 0.000012 -0.000127 df Au 17.566722 29.445043 7.817252 0.000001 -0.000171 -0.000014 df Au 28.935347 15.421662 18.730305 0.000106 0.000387 -0.000235 df Au 28.778323 14.805251 7.880226 0.000011 0.000309 -0.000030 df Au 20.825583 10.088258 7.121893 0.000051 -0.000056 0.000127 df S 20.047640 6.073975 8.909682 -0.000640 0.000742 -0.000015 df Au 20.895569 6.558465 13.240371 -0.000059 0.000015 -0.000173 df Au 19.842391 9.878923 19.349120 0.000024 0.000061 -0.000109 df S 21.843858 6.306050 17.569115 0.000324 0.000378 -0.000112 df Au 25.703308 24.967230 7.211088 -0.000143 0.000215 0.000332 df S 29.539749 26.320846 9.054230 0.000393 -0.000006 0.000966 df Au 28.574629 26.761502 13.359251 -0.000042 -0.000217 -0.000151 df Au 26.137703 24.185479 19.434782 0.000354 0.000760 -0.000421 df S 28.207753 27.716201 17.674504 -0.000356 -0.000323 -0.000099 df Au 10.343370 21.741571 7.071881 0.000027 0.000131 -0.000368 df S 7.203652 24.354755 8.863981 -0.000157 -0.000110 -0.000004 df Au 7.143038 23.308795 13.169595 -0.000127 -0.000072 0.000049 df Au 10.523081 22.490741 19.279555 0.000235 -0.000011 0.000166 df S 6.434775 22.567655 17.484448 -0.000021 0.000128 0.000089 df Au 18.916581 18.874283 13.245070 0.000292 -0.000571 -0.000111 df C 5.719514 16.254949 6.311392 0.000194 -0.000146 0.000268 df C 12.935356 6.629550 6.803484 -0.000102 -0.000548 -0.000320 df C 5.572986 15.377798 19.211271 -0.000377 -0.000050 0.000281 df C 13.644372 6.457616 20.060652 0.000145 -0.000522 0.000305 df C 4.935665 25.514421 18.540029 -0.000040 -0.000071 -0.000058 df C 4.151741 23.196373 7.695198 0.000031 0.000041 0.000144 df C 15.206207 21.584513 3.136285 0.000177 0.000013 -0.000242 df C 14.234354 19.420681 23.265145 -0.000088 0.000703 -0.000524 df C 10.743888 29.573376 20.242206 -0.000695 0.000230 0.000131 df C 22.549221 32.106277 19.579507 0.000217 0.000296 0.000224 df C 23.272664 31.662686 6.328870 0.000539 0.000301 -0.000474 df C 11.295754 30.155651 6.713852 -0.000755 0.000421 -0.000271 df C 23.019942 20.917288 3.217489 0.000370 -0.001211 -0.000881 df C 30.001270 29.600555 8.006328 0.000066 0.000299 -0.000167 df C 31.494145 27.622205 18.783061 -0.000223 0.000152 -0.000082 df C 21.597512 22.563322 23.382726 0.000154 -0.000274 0.000142 df C 32.326987 20.568817 20.165835 0.000507 0.000634 0.000339 df C 28.440010 9.137425 19.587139 -0.000068 0.000351 0.000144 df C 27.836352 8.764996 6.364361 0.000004 -0.000186 0.000147 df C 32.580694 19.851467 7.020390 0.000445 0.000189 -0.000208 df C 18.584896 14.321538 3.102689 0.000011 0.000153 -0.000121 df C 22.605243 3.990375 7.815749 0.000516 -0.000569 -0.000112 df C 20.057882 3.524314 18.632983 -0.000181 -0.000287 0.000122 df C 20.559853 14.638835 23.360224 -0.000392 -0.000102 -0.000391 df H 5.167430 14.690583 5.067277 -0.000205 0.000032 -0.000089 df H 7.036080 17.524118 5.337976 -0.000135 0.000265 -0.000130 df H 4.021356 17.299253 6.879858 -0.000262 -0.000303 -0.000081 df H 12.121119 6.315040 8.678288 0.000376 -0.000136 -0.000434 df H 14.647836 5.484850 6.579094 -0.000365 0.000288 -0.000024 df H 11.553324 6.160234 5.331511 -0.000011 0.000105 0.000044 df H 4.741014 14.095585 20.612201 -0.000141 0.000040 -0.000064 df H 5.219091 14.677535 17.298190 0.000310 0.000167 0.000369 df H 4.789139 17.283711 19.425312 0.000388 -0.000343 0.000122 df H 14.376174 4.592216 19.530324 -0.000033 -0.000083 -0.000272 df H 12.000163 6.230710 21.303591 -0.000089 0.000142 0.000152 df H 15.122382 7.553088 21.011890 0.000011 0.000261 -0.000172 df H 4.863755 25.492776 20.610826 -0.000126 -0.000231 -0.000114 df H 3.012841 25.546995 17.764407 -0.000058 -0.000142 0.000090 df H 5.995704 27.155896 17.867525 -0.000061 -0.000365 -0.000408 df H 3.785775 21.274007 8.355570 0.000140 0.000389 0.000220 df H 4.205151 23.253557 5.625577 0.000297 0.000403 0.000521 df H 2.683563 24.480829 8.395133 0.000206 -0.000060 -0.000281 df H 13.942387 22.496021 1.768160 -0.000361 0.000418 0.000147 df H 16.695863 20.544127 2.136074 0.000045 0.000012 -0.000301 df H 16.057725 23.013382 4.366405 0.000042 0.000305 0.000251 df H 16.108874 19.085836 24.084670 -0.000047 -0.000103 -0.000125 df H 13.697202 17.807240 22.087609 0.000016 -0.000173 0.000116 df H 12.840973 19.682314 24.777396 -0.000017 -0.000132 -0.000269 df H 10.960093 27.747749 21.195216 -0.000010 0.000129 -0.000042 df H 8.763632 29.856677 19.695119 -0.000150 0.000055 -0.000034 df H 11.342918 31.113125 21.493472 0.000186 -0.000072 -0.000129 df H 22.034122 32.921738 17.749433 0.000256 0.000089 0.000205 df H 24.600725 31.825864 19.675388 -0.000205 0.000273 0.000123 df H 21.922951 33.347950 21.117204 0.000142 0.000110 0.000010 df H 22.173398 32.882534 5.064294 -0.000148 0.000258 0.000261 df H 23.735690 29.872836 5.394299 0.000126 -0.000175 0.000059 df H 25.012827 32.642417 6.886125 -0.000102 0.000287 -0.000060 df H 9.463790 29.206974 6.502630 -0.000058 0.000025 -0.000254 df H 11.578356 31.517489 5.175175 -0.000069 0.000011 -0.000221 df H 11.391193 31.110365 8.546459 -0.000026 -0.000033 -0.000255 df H 24.085407 21.614118 1.584482 -0.000294 -0.000004 0.000930 df H 21.296614 19.949908 2.602299 0.000223 0.000532 0.000977 df H 24.187677 19.620511 4.322845 -0.000235 0.000522 -0.000459 df H 30.075828 29.608172 5.935501 0.000103 -0.000092 0.000098 df H 31.807312 30.255603 8.782876 -0.000348 -0.000192 -0.000290 df H 28.463827 30.806255 8.676418 0.000397 -0.000359 0.000309 df H 32.451029 29.303874 18.041297 -0.000174 -0.000223 0.000229 df H 32.449431 25.916350 18.117504 -0.000283 0.000575 -0.000119 df H 31.477594 27.675309 20.853515 0.000046 0.000042 -0.000498 df H 20.433761 21.134737 24.335558 -0.000167 -0.000104 0.000294 df H 20.401869 23.733300 22.163398 -0.000282 0.000479 -0.000053 df H 22.544042 23.756459 24.791104 0.000373 0.000618 -0.000038 df H 33.691267 22.012084 19.570622 0.000209 -0.000365 -0.000044 df H 33.242207 19.258988 21.484233 -0.000284 0.000270 -0.000196 df H 30.689260 21.461694 21.067148 0.000453 -0.000100 0.000216 df H 29.419847 9.184891 17.764211 0.000488 -0.000124 -0.000014 df H 27.160344 7.506693 19.661273 -0.000232 -0.000053 0.000212 df H 29.817382 9.039186 21.135094 0.000146 -0.000354 -0.000028 df H 27.714934 6.772662 6.922578 0.000108 0.000072 0.000028 df H 29.489529 9.036007 5.144680 -0.000160 -0.000232 0.000137 df H 26.111088 9.327566 5.368312 0.000384 -0.000055 -0.000013 df H 32.703385 21.914927 6.868158 -0.000073 -0.000258 0.000011 df H 33.702716 18.948587 5.529312 -0.000092 0.000120 0.000015 df H 33.243549 19.242539 8.882478 -0.000101 0.000214 -0.000273 df H 18.479110 12.767172 1.733313 0.000144 -0.000622 -0.000014 df H 18.734947 16.134499 2.105058 0.000168 0.000204 -0.000159 df H 16.899528 14.324160 4.303827 -0.000479 0.000101 0.000273 df H 22.569686 3.981404 5.744649 -0.000319 0.000209 0.000343 df H 22.220808 2.085864 8.539962 0.000032 -0.000084 -0.000169 df H 24.440019 4.647928 8.501160 -0.000193 -0.000139 0.000041 df H 20.037949 3.532681 20.704988 0.000081 0.000154 -0.000044 df H 21.056314 1.843428 17.940692 0.000376 -0.000128 0.000021 df H 18.127074 3.556733 17.896594 0.000004 0.000036 -0.000045 df H 22.271294 14.935468 22.235399 0.000637 0.000091 0.000181 df H 20.954381 13.324619 24.914596 -0.000166 -0.000088 -0.000186 df H 19.911262 16.454951 24.123012 0.000076 0.000356 0.000151 df binding energy -20.8273457Ha -566.74115eV -13069.618kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.2981179Ha Electrostatic = -1.7913490Ha Exchange-correlation = 7.3477080Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3915091Ha ===================== Total DFT-D energy = -18979.0097558Ha Total Energy Binding E Time Iter Ef -18979.009756Ha -20.8273457Ha 149.5m 15 Df binding energy extrapolated to T=0K -20.8273457 Ha -566.74115 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 160 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.884020 11.178416 9.360274 2 S 7.630877 11.830642 11.342297 3 Au 8.378932 9.848773 4.648478 4 S 7.075378 10.191862 2.618763 5 Au 9.547080 12.848825 7.030126 6 Au 11.550956 14.102987 8.598169 7 Au 7.249097 13.401389 5.441895 8 Au 7.762505 8.164251 6.975604 9 Au 5.684702 9.317640 8.561392 10 Au 8.470101 5.912994 5.388946 11 Au 12.349340 11.909612 7.045459 12 Au 14.495000 10.737553 8.261783 13 Au 11.651158 14.236938 5.787746 14 Au 14.337679 10.693981 5.462312 15 Au 7.188566 11.083144 7.008174 16 S 4.750969 8.260917 10.504688 17 S 15.480425 10.047767 3.448896 18 Au 12.703635 8.967051 7.031021 19 Au 11.589388 10.330793 9.383356 20 S 12.719955 11.049307 11.415726 21 Au 10.689106 11.499645 4.682949 22 S 11.647309 12.519393 2.694176 23 Au 12.754833 6.589116 8.594045 24 S 11.332234 16.476015 4.881523 25 S 11.147630 15.345857 10.611415 26 Au 10.487523 7.019805 6.995138 27 S 14.020104 6.337886 10.615887 28 Au 12.865261 6.468333 5.779466 29 S 14.971637 5.620712 4.903779 30 S 16.618617 9.953613 9.159452 31 Au 8.408057 5.717676 8.197984 32 S 6.679004 4.245358 9.062779 33 S 7.340027 5.262941 3.366700 34 S 7.273815 14.663335 3.398191 35 Au 9.493108 8.417589 9.348641 36 S 9.508041 7.045880 11.363032 37 Au 10.971977 8.690239 4.641487 38 S 11.372447 7.372168 2.626744 39 Au 7.112138 13.520040 8.247418 40 Au 5.522357 9.326741 5.753321 41 S 3.771434 7.900523 4.868702 42 S 6.698156 15.728504 9.177104 43 Au 5.715423 6.258780 9.772522 44 Au 5.557917 6.585434 4.113773 45 Au 8.921018 15.538315 9.905922 46 Au 9.295909 15.581646 4.136711 47 Au 15.311926 8.160792 9.911651 48 Au 15.228833 7.834601 4.170036 49 Au 11.020424 5.338476 3.768744 50 S 10.608754 3.214209 4.714801 51 Au 11.057459 3.470590 7.006503 52 Au 10.500141 5.227701 10.239113 53 S 11.559272 3.337018 9.297175 54 Au 13.601605 13.212089 3.815944 55 S 15.631762 13.928392 4.791292 56 Au 15.121042 14.161577 7.069411 57 Au 13.831477 12.798404 10.284444 58 S 14.926900 14.666782 9.352945 59 Au 5.473476 11.505144 3.742278 60 S 3.812009 12.887982 4.690617 61 Au 3.779933 12.334483 6.969049 62 Au 5.568575 11.901587 10.202301 63 S 3.405136 11.942289 9.252371 64 Au 10.010224 9.987841 7.008989 65 C 3.026636 8.601748 3.339845 66 C 6.845096 3.508207 3.600249 67 C 2.949097 8.137580 10.166167 68 C 7.220291 3.417223 10.615640 69 C 2.611841 13.501650 9.810961 70 C 2.197006 12.274992 4.072123 71 C 8.046778 11.422032 1.659651 72 C 7.532496 10.276982 12.311384 73 C 5.685421 15.649556 10.711714 74 C 11.932534 16.989910 10.361029 75 C 12.315364 16.755172 3.349094 76 C 5.977455 15.957683 3.552817 77 C 12.181629 11.068952 1.702622 78 C 15.875988 15.663939 4.236767 79 C 16.665984 14.617041 9.939568 80 C 11.428911 11.939996 12.373606 81 C 17.106705 10.884549 10.671300 82 C 15.049805 4.835317 10.365067 83 C 14.730363 4.638236 3.367875 84 C 17.240961 10.504944 3.715030 85 C 9.834704 7.578631 1.641872 86 C 11.962179 2.111616 4.135916 87 C 10.614174 1.864987 9.860150 88 C 10.879805 7.746538 12.361698 89 H 2.734486 7.773922 2.681487 90 H 3.723333 9.273364 2.824735 91 H 2.128010 9.154370 3.640664 92 H 6.414220 3.341775 4.592352 93 H 7.751301 2.902458 3.481507 94 H 6.113756 3.259855 2.821314 95 H 2.508836 7.459063 10.907507 96 H 2.761824 7.767017 9.153808 97 H 2.534303 9.146146 10.279432 98 H 7.607543 2.430096 10.335002 99 H 6.350213 3.297150 11.273375 100 H 8.002420 3.996922 11.119013 101 H 2.573788 13.490196 10.906779 102 H 1.594327 13.518888 9.400520 103 H 3.172790 14.370281 9.455087 104 H 2.003346 11.257720 4.421577 105 H 2.225270 12.305252 2.976927 106 H 1.420081 12.954697 4.442513 107 H 7.377993 11.904382 0.935670 108 H 8.835070 10.871484 1.130361 109 H 8.497382 12.178157 2.310602 110 H 8.524449 10.099789 12.745058 111 H 7.248247 9.423186 11.688259 112 H 6.795150 10.415432 13.111633 113 H 5.799831 14.683477 11.216025 114 H 4.637514 15.799473 10.422208 115 H 6.002414 16.464357 11.373855 116 H 11.659955 17.421434 9.392595 117 H 13.018143 16.841522 10.411767 118 H 11.601126 17.646975 11.174743 119 H 11.733657 17.400687 2.679909 120 H 12.560386 15.808024 2.854540 121 H 13.236218 17.273623 3.643980 122 H 5.008022 15.455665 3.441044 123 H 6.127002 16.678337 2.738584 124 H 6.027960 16.462896 4.522591 125 H 12.745448 11.437699 0.838472 126 H 11.269683 10.557036 1.377077 127 H 12.799567 10.382727 2.287551 128 H 15.915443 15.667970 3.140932 129 H 16.831705 16.010576 4.647698 130 H 15.062409 16.301968 4.591363 131 H 17.172345 15.506942 9.547043 132 H 17.171499 13.714342 9.587370 133 H 16.657225 14.645143 11.035205 134 H 10.813081 11.184021 12.877823 135 H 10.796204 12.559121 11.728365 136 H 11.929793 12.571377 13.118887 137 H 17.828651 11.648293 10.356327 138 H 17.591019 10.191417 11.368967 139 H 16.240057 11.357040 11.148255 140 H 15.568313 4.860435 9.400416 141 H 14.372635 3.972371 10.404297 142 H 15.778679 4.783331 11.184210 143 H 14.666111 3.583938 3.663271 144 H 15.605187 4.781649 2.722447 145 H 13.817393 4.935936 2.840789 146 H 17.305886 11.596880 3.634473 147 H 17.834709 10.027160 2.925986 148 H 17.591729 10.182713 4.700405 149 H 9.778724 6.756096 0.917230 150 H 9.914107 8.538009 1.113949 151 H 8.942845 7.580019 2.277487 152 H 11.943363 2.106868 3.039937 153 H 11.758745 1.103792 4.519153 154 H 12.933101 2.459578 4.498620 155 H 10.603626 1.869414 10.956608 156 H 11.142521 0.975500 9.493806 157 H 9.592434 1.882142 9.470470 158 H 11.785461 7.903509 11.766467 159 H 11.088581 7.051085 13.184236 160 H 10.536586 8.707585 12.765348 ---------------------------------------------------------------------- Energy is -20.827345750 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.203 4.544 Dihedral: 7 39 9 40 -6.624 -5.496 Dihedral: 40 9 31 10 5.937 5.258 Dihedral: 10 31 23 28 -6.509 -5.341 Dihedral: 28 23 12 14 5.647 4.829 Dihedral: 14 12 6 13 -6.349 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 160 -18979.0097558 -0.0000806 0.001211 0.023123 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618289Ha -20.4358787Ha 1.44E-02 149.6m 1 Ef -18978.611632Ha -20.4292220Ha 1.13E-02 149.6m 2 Ef -18978.619279Ha -20.4368686Ha 2.47E-03 149.7m 3 Ef -18978.618579Ha -20.4361694Ha 1.21E-03 149.7m 4 Ef -18978.618469Ha -20.4360585Ha 8.16E-04 149.8m 5 Ef -18978.618432Ha -20.4360222Ha 5.68E-04 149.8m 6 Ef -18978.618428Ha -20.4360182Ha 9.11E-05 149.9m 7 Ef -18978.618449Ha -20.4360385Ha 3.77E-05 149.9m 8 Ef -18978.618452Ha -20.4360424Ha 1.88E-05 150.0m 9 Ef -18978.618454Ha -20.4360438Ha 1.05E-05 150.0m 10 Ef -18978.618455Ha -20.4360449Ha 5.81E-06 150.1m 11 Ef -18978.618456Ha -20.4360459Ha 2.52E-06 150.1m 12 Ef -18978.618456Ha -20.4360464Ha 1.11E-06 150.1m 13 Ef -18978.618457Ha -20.4360466Ha 6.70E-07 150.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16847Ha -4.584eV Energy of Lowest Unoccupied Molecular Orbital: -0.11432Ha -3.111eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.785473 21.123664 17.687348 -0.000232 -0.000282 0.000042 df S 14.422031 22.354774 21.435598 -0.000131 -0.000312 -0.000053 df Au 15.832280 18.612220 8.786664 -0.000351 -0.000258 0.000463 df S 13.370797 19.259801 4.947000 0.000072 0.000171 0.000066 df Au 18.042422 24.282283 13.283226 -0.000000 -0.000052 0.000080 df Au 21.831006 26.650469 16.249368 0.002510 0.004568 0.000313 df Au 13.698203 25.325856 10.282988 -0.003932 0.003137 -0.000228 df Au 14.669636 15.426421 13.181063 0.000277 -0.000247 -0.000430 df Au 10.742330 17.607195 16.178249 -0.005901 0.000207 0.000551 df Au 16.007566 11.172909 10.180064 -0.000810 -0.005681 -0.000559 df Au 23.340359 22.507700 13.313741 -0.000313 -0.000009 0.000152 df Au 27.392622 20.288578 15.615267 -0.005102 -0.001553 -0.000126 df Au 22.020134 26.905990 10.936326 -0.002666 -0.004811 -0.000296 df Au 27.097585 20.209204 10.318935 0.005981 0.001580 -0.000513 df Au 13.582087 20.947214 13.240710 -0.000001 0.000165 0.000258 df S 8.970095 15.613437 19.844973 0.000403 -0.000190 0.000000 df S 29.262666 18.999300 6.518535 -0.000046 -0.000277 -0.000405 df Au 24.005938 16.946110 13.286470 -0.000278 -0.000022 0.000183 df Au 21.899146 19.524663 17.729603 0.000320 -0.000078 -0.000091 df S 24.034787 20.884696 21.570193 -0.000254 -0.000465 -0.000102 df Au 20.199320 21.732163 8.851893 -0.000027 -0.000013 0.000098 df S 22.007582 23.655636 5.093554 -0.000354 0.000159 0.000408 df Au 24.105077 12.451451 16.239923 0.003318 -0.005486 0.000724 df S 21.415179 31.134336 9.217879 0.000373 -0.000245 0.000363 df S 21.072503 29.005383 20.051925 -0.000204 -0.000349 0.000110 df Au 19.819262 13.258092 13.219738 0.000194 0.000298 0.000123 df S 26.493407 11.968673 20.059801 -0.000217 0.000349 0.000047 df Au 24.312891 12.221013 10.919264 -0.003344 0.004802 -0.000160 df S 28.293653 10.628447 9.259693 -0.000344 0.000009 0.000455 df S 31.404037 18.806942 17.315169 -0.000204 -0.000228 -0.000290 df Au 15.888214 10.800217 15.492491 0.001063 0.004973 0.000256 df S 12.621629 8.020451 17.131198 0.000300 0.000088 -0.000578 df S 13.871556 9.936152 6.363056 -0.000147 0.000200 -0.000104 df S 13.736398 27.714957 6.425114 0.000257 -0.000262 0.000073 df Au 17.937820 15.907135 17.665436 -0.000014 0.000326 -0.000107 df S 17.971887 13.316915 21.471718 -0.000117 -0.000103 0.000418 df Au 20.731003 16.420373 8.775296 -0.000189 0.000630 0.000234 df S 21.487437 13.932395 4.965476 -0.000181 0.000012 -0.000443 df Au 13.439277 25.549227 15.589353 0.004285 -0.003400 -0.000044 df Au 10.438171 17.623167 10.865147 0.005279 0.000071 0.000013 df S 7.127934 14.928978 9.196095 0.000235 0.000102 0.000465 df S 12.658737 29.720769 17.349392 -0.000206 -0.000358 -0.000363 df Au 10.795720 11.831161 18.465526 -0.000050 0.000083 -0.000241 df Au 10.505162 12.437717 7.774767 0.000175 0.000249 0.000087 df Au 16.862794 29.365684 18.722443 0.000056 0.000027 -0.000059 df Au 17.562218 29.448622 7.815553 0.000040 -0.000129 -0.000015 df Au 28.933229 15.416074 18.734743 -0.000038 0.000233 -0.000048 df Au 28.781707 14.812657 7.878277 -0.000002 -0.000014 0.000088 df Au 20.826448 10.089211 7.124247 0.000072 0.000146 0.000125 df S 20.054369 6.071439 8.911440 -0.000279 0.000449 0.000028 df Au 20.895481 6.556813 13.243141 -0.000102 0.000078 -0.000086 df Au 19.842972 9.876925 19.349794 0.000006 0.000120 -0.000063 df S 21.839406 6.297961 17.571648 0.000174 -0.000066 -0.000175 df Au 25.702365 24.966507 7.210927 0.000099 0.000225 0.000427 df S 29.536444 26.322211 9.051169 0.000140 -0.000457 0.000721 df Au 28.573294 26.760134 13.359349 -0.000121 -0.000192 0.000020 df Au 26.137714 24.183820 19.435373 0.000051 0.000259 -0.000150 df S 28.212633 27.715075 17.674921 -0.000320 -0.000170 -0.000252 df Au 10.341903 21.741543 7.072039 -0.000206 0.000280 -0.000237 df S 7.204292 24.353162 8.866448 0.000234 -0.000052 -0.000023 df Au 7.149074 23.306825 13.173467 -0.000047 -0.000127 0.000104 df Au 10.522878 22.490439 19.281726 0.000013 -0.000062 0.000044 df S 6.435160 22.572056 17.489333 0.000090 0.000034 0.000172 df Au 18.915664 18.876333 13.244726 0.000332 -0.000397 -0.000231 df C 5.728986 16.254461 6.301997 0.000084 0.000020 0.000017 df C 12.937434 6.619065 6.809565 -0.000165 -0.000844 -0.000399 df C 5.564156 15.379515 19.200203 -0.000872 -0.000031 0.000385 df C 13.645627 6.467459 20.070537 -0.000012 -0.000332 0.000188 df C 4.944214 25.526010 18.538944 -0.000098 0.000177 -0.000019 df C 4.151269 23.188034 7.700761 -0.000290 -0.000054 0.000075 df C 15.205160 21.588386 3.140471 0.000103 -0.000367 -0.000101 df C 14.232103 19.412306 23.259488 -0.000067 0.000336 -0.000232 df C 10.750936 29.566363 20.251822 -0.000262 0.000310 -0.000131 df C 22.555966 32.113669 19.575262 0.000587 0.000877 0.000307 df C 23.271377 31.656103 6.320828 0.000224 0.000138 -0.000220 df C 11.286131 30.160036 6.720127 -0.001091 0.000674 -0.000321 df C 23.024203 20.913377 3.221331 0.000570 -0.001043 -0.001135 df C 29.990643 29.607430 8.007340 0.000301 0.001128 -0.000291 df C 31.500703 27.615227 18.781517 0.000092 0.000106 0.000025 df C 21.592320 22.572389 23.375986 0.000069 -0.000413 0.000195 df C 32.316601 20.564288 20.173993 0.000197 0.000149 -0.000184 df C 28.439488 9.129224 19.582901 0.000079 0.000208 0.000104 df C 27.831599 8.776451 6.352549 -0.000077 -0.000338 0.000001 df C 32.591214 19.857104 7.027801 0.000950 0.000358 -0.000219 df C 18.578811 14.316611 3.106060 0.000160 0.000136 -0.000133 df C 22.613458 3.992134 7.818695 0.000414 -0.000614 -0.000057 df C 20.044069 3.523683 18.631208 -0.000025 -0.000079 -0.000143 df C 20.569688 14.639019 23.354755 -0.000191 -0.000008 -0.000139 df H 5.187818 14.689934 5.053862 -0.000104 0.000078 0.000023 df H 7.044615 17.529690 5.335898 -0.000248 0.000219 -0.000120 df H 4.026511 17.292110 6.867327 -0.000028 -0.000394 -0.000030 df H 12.118803 6.305945 8.682499 0.000396 -0.000240 -0.000517 df H 14.651312 5.476456 6.592068 -0.000558 0.000411 0.000013 df H 11.559886 6.146042 5.335373 0.000116 0.000132 0.000211 df H 4.730476 14.102918 20.604037 -0.000025 0.000179 -0.000274 df H 5.213653 14.671832 17.289669 0.000312 0.000203 0.000529 df H 4.781842 17.286196 19.405222 0.000479 -0.000563 0.000049 df H 14.373964 4.598821 19.547492 -0.000010 0.000008 -0.000263 df H 12.005169 6.247238 21.319352 0.000082 0.000098 0.000204 df H 15.127473 7.562341 21.016004 -0.000038 0.000132 -0.000149 df H 4.876539 25.511357 20.609543 -0.000099 -0.000209 -0.000238 df H 3.020374 25.560569 17.766877 0.000057 -0.000133 0.000131 df H 6.006648 27.162250 17.859438 -0.000188 -0.000536 -0.000315 df H 3.789701 21.267583 8.368290 0.000236 0.000452 0.000171 df H 4.206063 23.236900 5.631156 0.000296 0.000374 0.000574 df H 2.680751 24.473298 8.394371 0.000130 -0.000040 -0.000340 df H 13.940703 22.501420 1.773889 -0.000359 0.000454 0.000203 df H 16.697336 20.554085 2.137887 0.000050 0.000109 -0.000300 df H 16.054818 23.018531 4.371038 0.000105 0.000475 0.000189 df H 16.105174 19.072924 24.078518 -0.000276 -0.000111 -0.000283 df H 13.695245 17.803285 22.076314 0.000126 -0.000108 0.000119 df H 12.837620 19.673387 24.770080 0.000068 -0.000036 -0.000409 df H 10.959952 27.737602 21.200859 -0.000259 0.000180 0.000069 df H 8.769416 29.852966 19.709862 -0.000260 -0.000130 0.000015 df H 11.353621 31.099631 21.509373 0.000192 -0.000108 -0.000022 df H 22.031320 32.930015 17.749612 0.000314 -0.000041 0.000573 df H 24.606405 31.830956 19.660748 -0.000586 0.000277 0.000050 df H 21.935637 33.352711 21.115833 0.000210 -0.000108 -0.000340 df H 22.172511 32.870378 5.049862 -0.000103 0.000340 0.000109 df H 23.740950 29.865281 5.390522 0.000231 -0.000190 -0.000057 df H 25.009708 32.641477 6.875491 0.000030 0.000332 -0.000050 df H 9.455022 29.210480 6.516925 0.000296 0.000210 -0.000261 df H 11.564443 31.515748 5.177398 -0.000094 -0.000380 0.000183 df H 11.387328 31.120722 8.548284 -0.000049 -0.000111 -0.000588 df H 24.091843 21.609258 1.589250 -0.000346 -0.000051 0.000816 df H 21.302141 19.945232 2.602954 0.000192 0.000491 0.000957 df H 24.188697 19.614847 4.330186 -0.000092 0.000178 -0.000266 df H 30.059894 29.614310 5.937085 0.000001 -0.000256 0.000313 df H 31.795559 30.264972 8.782440 -0.000532 -0.000255 -0.000341 df H 28.449522 30.804397 8.681986 0.000543 -0.000636 0.000236 df H 32.457879 29.298474 18.043741 -0.000205 -0.000200 0.000216 df H 32.451210 25.910174 18.108304 -0.000431 0.000647 -0.000150 df H 31.485054 27.661757 20.852102 0.000012 0.000054 -0.000475 df H 20.420898 21.147632 24.325451 -0.000345 -0.000025 0.000297 df H 20.401780 23.744985 22.153338 -0.000448 0.000530 -0.000140 df H 22.538889 23.763821 24.786821 0.000523 0.000756 0.000137 df H 33.687960 22.004485 19.585627 0.000287 -0.000253 -0.000007 df H 33.223510 19.256699 21.501256 -0.000159 0.000298 0.000027 df H 30.678527 21.464670 21.068745 0.000400 0.000064 0.000368 df H 29.414858 9.173585 17.757968 0.000416 -0.000220 0.000101 df H 27.160020 7.499157 19.661652 -0.000117 0.000091 0.000205 df H 29.819484 9.032624 21.127914 0.000017 -0.000349 -0.000132 df H 27.720417 6.782371 6.907517 0.000170 -0.000023 0.000074 df H 29.479104 9.056388 5.127285 -0.000138 -0.000194 0.000100 df H 26.100209 9.336954 5.364881 0.000261 0.000029 -0.000132 df H 32.715530 21.919360 6.883403 -0.000120 -0.000821 0.000030 df H 33.711490 18.959664 5.534067 -0.000336 0.000369 0.000349 df H 33.252676 19.240337 8.886702 -0.000155 0.000326 -0.000583 df H 18.474712 12.763830 1.733700 0.000034 -0.000813 -0.000177 df H 18.720969 16.132687 2.112699 0.000093 0.000270 -0.000107 df H 16.893866 14.313281 4.308341 -0.000589 0.000157 0.000278 df H 22.576786 3.979222 5.747574 -0.000324 0.000182 0.000323 df H 22.234597 2.088194 8.546375 0.000052 0.000024 -0.000226 df H 24.445691 4.656920 8.502477 -0.000433 -0.000075 0.000075 df H 20.026888 3.525511 20.703503 0.000135 0.000045 0.000013 df H 21.033190 1.839171 17.935928 0.000281 0.000010 0.000188 df H 18.112830 3.566540 17.897127 0.000079 0.000078 -0.000073 df H 22.276510 14.938021 22.224918 0.000466 0.000046 0.000321 df H 20.971546 13.324884 24.906938 -0.000036 0.000023 -0.000236 df H 19.921291 16.453761 24.118584 0.000101 0.000101 -0.000048 df binding energy -20.8274523Ha -566.74405eV -13069.685kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3065074Ha Electrostatic = -1.7824299Ha Exchange-correlation = 7.3469684Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3914057Ha ===================== Total DFT-D energy = -18979.0098623Ha Total Energy Binding E Time Iter Ef -18979.009862Ha -20.8274523Ha 150.4m 15 Df binding energy extrapolated to T=0K -20.8274523 Ha -566.74405 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 161 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.882490 11.178162 9.359741 2 S 7.631810 11.829637 11.343230 3 Au 8.378082 9.849163 4.649702 4 S 7.075521 10.191848 2.617839 5 Au 9.547639 12.849631 7.029181 6 Au 11.552471 14.102821 8.598795 7 Au 7.248777 13.401866 5.441523 8 Au 7.762837 8.163311 6.975118 9 Au 5.684596 9.317326 8.561161 10 Au 8.470839 5.912449 5.387058 11 Au 12.351186 11.910562 7.045328 12 Au 14.495551 10.736253 8.263243 13 Au 11.652553 14.238037 5.787255 14 Au 14.339425 10.694250 5.460545 15 Au 7.187331 11.084788 7.006682 16 S 4.746770 8.262275 10.501507 17 S 15.485136 10.053997 3.449460 18 Au 12.703395 8.967495 7.030897 19 Au 11.588529 10.332007 9.382102 20 S 12.718661 11.051705 11.414455 21 Au 10.689020 11.500165 4.684220 22 S 11.645911 12.518024 2.695393 23 Au 12.755857 6.589024 8.593797 24 S 11.332425 16.475581 4.877892 25 S 11.151088 15.348987 10.611022 26 Au 10.487902 7.015880 6.995584 27 S 14.019707 6.333549 10.615190 28 Au 12.865828 6.467082 5.778226 29 S 14.972356 5.624332 4.900018 30 S 16.618300 9.952205 9.162793 31 Au 8.407681 5.715229 8.198273 32 S 6.679078 4.244240 9.065440 33 S 7.340512 5.257985 3.367184 34 S 7.268989 14.666124 3.400024 35 Au 9.492285 8.417693 9.348146 36 S 9.510313 7.047008 11.362344 37 Au 10.970374 8.689287 4.643686 38 S 11.370662 7.372706 2.627617 39 Au 7.111759 13.520068 8.249530 40 Au 5.523642 9.325778 5.749588 41 S 3.771940 7.900075 4.866364 42 S 6.698715 15.727553 9.180903 43 Au 5.712849 6.260781 9.771535 44 Au 5.559092 6.581757 4.114230 45 Au 8.923406 15.539651 9.907490 46 Au 9.293526 15.583539 4.135813 47 Au 15.310805 8.157835 9.913999 48 Au 15.230623 7.838520 4.169005 49 Au 11.020882 5.338980 3.769989 50 S 10.612315 3.212867 4.715731 51 Au 11.057413 3.469716 7.007969 52 Au 10.500449 5.226643 10.239470 53 S 11.556916 3.332738 9.298516 54 Au 13.601106 13.211707 3.815858 55 S 15.630013 13.929114 4.789672 56 Au 15.120336 14.160853 7.069463 57 Au 13.831483 12.797527 10.284756 58 S 14.929482 14.666186 9.353165 59 Au 5.472699 11.505129 3.742362 60 S 3.812347 12.887138 4.691922 61 Au 3.783127 12.333441 6.971099 62 Au 5.568467 11.901428 10.203450 63 S 3.405340 11.944618 9.254957 64 Au 10.009738 9.988925 7.008807 65 C 3.031649 8.601490 3.334873 66 C 6.846195 3.502659 3.603467 67 C 2.944425 8.138489 10.160310 68 C 7.220955 3.422432 10.620871 69 C 2.616365 13.507783 9.810386 70 C 2.196757 12.270579 4.075067 71 C 8.046224 11.424082 1.661865 72 C 7.531305 10.272550 12.308391 73 C 5.689150 15.645845 10.716803 74 C 11.936103 16.993822 10.358782 75 C 12.314682 16.751688 3.344838 76 C 5.972363 15.960004 3.556138 77 C 12.183883 11.066882 1.704655 78 C 15.870365 15.667577 4.237302 79 C 16.669454 14.613349 9.938751 80 C 11.426163 11.944794 12.370039 81 C 17.101209 10.882153 10.675618 82 C 15.049529 4.830978 10.362825 83 C 14.727848 4.644298 3.361624 84 C 17.246528 10.507927 3.718952 85 C 9.831483 7.576024 1.643656 86 C 11.966526 2.112546 4.137475 87 C 10.606865 1.864653 9.859211 88 C 10.885010 7.746635 12.358804 89 H 2.745275 7.773578 2.674389 90 H 3.727850 9.276313 2.823636 91 H 2.130738 9.150590 3.634033 92 H 6.412995 3.336962 4.594581 93 H 7.753141 2.898016 3.488372 94 H 6.117228 3.252345 2.823358 95 H 2.503260 7.462943 10.903187 96 H 2.758947 7.763999 9.149299 97 H 2.530442 9.147461 10.268801 98 H 7.606374 2.433591 10.344087 99 H 6.352862 3.305896 11.281715 100 H 8.005114 4.001818 11.121190 101 H 2.580553 13.500029 10.906100 102 H 1.598313 13.526071 9.401826 103 H 3.178581 14.373644 9.450808 104 H 2.005423 11.254320 4.428309 105 H 2.225753 12.296438 2.979879 106 H 1.418592 12.950712 4.442110 107 H 7.377102 11.907239 0.938702 108 H 8.835850 10.876753 1.131321 109 H 8.495844 12.180882 2.313054 110 H 8.522491 10.092956 12.741803 111 H 7.247212 9.421093 11.682282 112 H 6.793376 10.410708 13.107762 113 H 5.799757 14.678107 11.219012 114 H 4.640575 15.797509 10.430010 115 H 6.008077 16.457216 11.382270 116 H 11.658473 17.425814 9.392690 117 H 13.021149 16.844216 10.404020 118 H 11.607839 17.649495 11.174018 119 H 11.733188 17.394255 2.672272 120 H 12.563170 15.804026 2.852541 121 H 13.234568 17.273126 3.638353 122 H 5.003382 15.457521 3.448608 123 H 6.119640 16.677415 2.739761 124 H 6.025914 16.468377 4.523557 125 H 12.748854 11.435127 0.840995 126 H 11.272607 10.554562 1.377424 127 H 12.800107 10.379730 2.291436 128 H 15.907011 15.671218 3.141770 129 H 16.825485 16.015534 4.647467 130 H 15.054839 16.300985 4.594309 131 H 17.175970 15.504085 9.548337 132 H 17.172441 13.711074 9.582502 133 H 16.661173 14.637971 11.034457 134 H 10.806274 11.190845 12.872474 135 H 10.796157 12.565305 11.723042 136 H 11.927067 12.575272 13.116621 137 H 17.826901 11.644272 10.364267 138 H 17.581124 10.190206 11.377975 139 H 16.234377 11.358614 11.149100 140 H 15.565672 4.854452 9.397112 141 H 14.372464 3.968383 10.404498 142 H 15.779791 4.779859 11.180411 143 H 14.669013 3.589076 3.655300 144 H 15.599670 4.792434 2.713243 145 H 13.811636 4.940903 2.838973 146 H 17.312313 11.599226 3.642540 147 H 17.839352 10.033022 2.928502 148 H 17.596558 10.181548 4.702640 149 H 9.776396 6.754328 0.917435 150 H 9.906710 8.537051 1.117992 151 H 8.939849 7.574262 2.279876 152 H 11.947121 2.105714 3.041485 153 H 11.766042 1.105025 4.522547 154 H 12.936102 2.464336 4.499317 155 H 10.597773 1.865620 10.955822 156 H 11.130285 0.973247 9.491284 157 H 9.584897 1.887332 9.470752 158 H 11.788221 7.904860 11.760920 159 H 11.097664 7.051225 13.180184 160 H 10.541893 8.706956 12.763005 ---------------------------------------------------------------------- Energy is -20.827452270 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.217 4.544 Dihedral: 7 39 9 40 -6.584 -5.496 Dihedral: 40 9 31 10 5.958 5.258 Dihedral: 10 31 23 28 -6.560 -5.341 Dihedral: 28 23 12 14 5.633 4.829 Dihedral: 14 12 6 13 -6.320 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 161 -18979.0098623 -0.0001065 0.001135 0.023096 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618520Ha -20.4361103Ha 1.44E-02 150.5m 1 Ef -18978.611831Ha -20.4294213Ha 1.13E-02 150.6m 2 Ef -18978.619505Ha -20.4370947Ha 2.48E-03 150.6m 3 Ef -18978.618793Ha -20.4363828Ha 1.21E-03 150.7m 4 Ef -18978.618681Ha -20.4362713Ha 8.26E-04 150.7m 5 Ef -18978.618643Ha -20.4362326Ha 5.71E-04 150.8m 6 Ef -18978.618637Ha -20.4362271Ha 9.09E-05 150.8m 7 Ef -18978.618657Ha -20.4362473Ha 3.78E-05 150.9m 8 Ef -18978.618661Ha -20.4362514Ha 1.89E-05 150.9m 9 Ef -18978.618663Ha -20.4362530Ha 1.06E-05 150.9m 10 Ef -18978.618664Ha -20.4362539Ha 6.16E-06 151.0m 11 Ef -18978.618665Ha -20.4362548Ha 2.56E-06 151.0m 12 Ef -18978.618665Ha -20.4362553Ha 1.16E-06 151.1m 13 Ef -18978.618666Ha -20.4362555Ha 6.93E-07 151.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16846Ha -4.584eV Energy of Lowest Unoccupied Molecular Orbital: -0.11435Ha -3.112eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.781905 21.125115 17.686009 -0.000271 -0.000279 0.000119 df S 14.423266 22.352713 21.438450 -0.000010 -0.000009 -0.000086 df Au 15.831762 18.614146 8.787516 -0.000322 -0.000231 0.000555 df S 13.370822 19.260654 4.944919 0.000081 0.000127 -0.000154 df Au 18.043605 24.283760 13.281406 0.000117 -0.000192 -0.000046 df Au 21.833783 26.649977 16.250960 0.002564 0.004477 0.000387 df Au 13.697047 25.326225 10.282022 -0.003939 0.003057 -0.000433 df Au 14.670560 15.424633 13.180482 0.000253 -0.000208 -0.000450 df Au 10.742045 17.606718 16.176557 -0.005975 0.000080 0.000939 df Au 16.008833 11.170891 10.176471 -0.000842 -0.005729 -0.000851 df Au 23.344569 22.509525 13.313772 -0.000305 0.000009 0.000160 df Au 27.393899 20.285702 15.618545 -0.005033 -0.001493 0.000086 df Au 22.023887 26.908660 10.935681 -0.002571 -0.004742 -0.000403 df Au 27.100121 20.211815 10.316288 0.006100 0.001591 -0.000964 df Au 13.579010 20.950072 13.236618 -0.000015 0.000327 0.000083 df S 8.961430 15.616354 19.838643 0.000500 -0.000162 -0.000173 df S 29.271352 19.010673 6.520375 -0.000098 0.000120 -0.000279 df Au 24.006322 16.946956 13.285933 -0.000228 0.000047 0.000231 df Au 21.896864 19.527673 17.728320 0.000324 -0.000054 -0.000074 df S 24.032646 20.891091 21.568390 0.000208 -0.000187 -0.000450 df Au 20.200220 21.734885 8.854054 0.000045 0.000186 0.000067 df S 22.005967 23.651977 5.094092 -0.000536 0.000154 0.000533 df Au 24.107698 12.450035 16.238274 0.003389 -0.005485 0.000843 df S 21.415121 31.133819 9.210173 0.000525 -0.000161 0.000312 df S 21.078663 29.011724 20.051502 -0.000142 -0.000255 0.000123 df Au 19.820052 13.250007 13.220588 0.000202 0.000045 0.000150 df S 26.492964 11.960180 20.057955 -0.000177 0.000352 -0.000051 df Au 24.314266 12.219768 10.916472 -0.003330 0.004607 -0.000362 df S 28.294941 10.634755 9.251335 -0.000285 0.000142 0.000592 df S 31.403872 18.804179 17.322072 0.000054 0.000098 -0.000251 df Au 15.887891 10.795389 15.492738 0.001162 0.004857 0.000352 df S 12.621259 8.018555 17.138018 0.000476 -0.000384 -0.000566 df S 13.872018 9.926782 6.364002 -0.000025 0.000260 -0.000060 df S 13.727217 27.720601 6.428713 -0.000068 -0.000159 0.000108 df Au 17.936085 15.907873 17.665699 -0.000115 0.000266 0.000081 df S 17.977188 13.318714 21.471096 -0.000265 0.000053 0.000219 df Au 20.727922 16.419635 8.777958 -0.000206 0.000592 0.000201 df S 21.483603 13.932727 4.967007 -0.000015 0.000028 -0.000277 df Au 13.437501 25.548379 15.593951 0.004085 -0.003301 0.000204 df Au 10.441253 17.621238 10.857449 0.005198 0.000120 -0.000267 df S 7.128603 14.928406 9.190814 -0.000046 0.000175 0.000506 df S 12.659998 29.718516 17.357453 -0.000390 -0.000314 -0.000390 df Au 10.791088 11.834672 18.464666 -0.000219 0.000451 -0.000100 df Au 10.506971 12.431158 7.775545 0.000303 0.000151 0.000070 df Au 16.867060 29.367476 18.725132 0.000067 0.000034 -0.000030 df Au 17.557727 29.452030 7.814123 0.000095 -0.000077 0.000011 df Au 28.931204 15.410192 18.738901 -0.000202 0.000063 0.000128 df Au 28.784806 14.819722 7.875800 -0.000019 -0.000318 0.000188 df Au 20.827785 10.090089 7.127350 0.000135 0.000365 0.000150 df S 20.061461 6.068367 8.912818 0.000142 0.000070 -0.000002 df Au 20.896142 6.554046 13.245671 -0.000123 0.000127 -0.000021 df Au 19.843026 9.874837 19.350063 -0.000052 0.000160 -0.000048 df S 21.834638 6.290068 17.574544 0.000046 -0.000456 -0.000203 df Au 25.701095 24.966026 7.209404 0.000254 0.000232 0.000486 df S 29.532893 26.324740 9.047040 0.000018 -0.000618 0.000373 df Au 28.572769 26.759940 13.358955 -0.000192 -0.000150 0.000179 df Au 26.138539 24.182615 19.435599 -0.000217 -0.000262 0.000103 df S 28.218627 27.714026 17.675449 -0.000230 -0.000008 -0.000309 df Au 10.340423 21.741211 7.072341 -0.000386 0.000358 -0.000117 df S 7.203856 24.351144 8.868443 0.000498 0.000008 -0.000054 df Au 7.154640 23.305875 13.177153 0.000036 -0.000157 0.000146 df Au 10.522577 22.490085 19.284722 -0.000176 -0.000088 -0.000064 df S 6.435674 22.576788 17.494152 0.000150 -0.000098 0.000253 df Au 18.914735 18.878683 13.244823 0.000340 -0.000202 -0.000296 df C 5.738345 16.254300 6.292531 0.000002 0.000153 -0.000169 df C 12.939635 6.609863 6.815952 -0.000184 -0.000669 -0.000393 df C 5.556196 15.381152 19.188877 -0.000847 -0.000052 0.000415 df C 13.646734 6.476995 20.080830 -0.000161 -0.000038 -0.000037 df C 4.953386 25.537763 18.537962 -0.000112 0.000226 -0.000005 df C 4.150740 23.179088 7.705945 -0.000337 -0.000044 0.000088 df C 15.204665 21.592891 3.144358 0.000026 -0.000426 0.000081 df C 14.230081 19.403293 23.254808 -0.000039 -0.000096 0.000022 df C 10.758219 29.558964 20.262185 0.000164 0.000261 -0.000376 df C 22.561524 32.119785 19.570848 0.000607 0.000969 0.000344 df C 23.269814 31.649425 6.312461 -0.000105 -0.000033 0.000030 df C 11.278017 30.163892 6.726652 -0.000938 0.000573 -0.000296 df C 23.027710 20.909489 3.225867 0.000514 -0.000442 -0.000723 df C 29.979029 29.613280 8.008584 0.000370 0.001237 -0.000297 df C 31.507550 27.607621 18.780098 0.000132 0.000088 0.000032 df C 21.586677 22.581899 23.369491 -0.000088 -0.000223 0.000231 df C 32.306122 20.559985 20.182353 -0.000170 -0.000351 -0.000713 df C 28.438785 9.120965 19.578529 0.000155 -0.000007 0.000024 df C 27.826895 8.787782 6.340459 -0.000128 -0.000384 -0.000039 df C 32.600278 19.862160 7.035273 0.000898 0.000292 -0.000204 df C 18.572048 14.311701 3.109145 0.000022 -0.000005 -0.000203 df C 22.621707 3.994516 7.821725 0.000048 -0.000399 0.000055 df C 20.029920 3.523033 18.629637 0.000150 0.000145 -0.000316 df C 20.580206 14.639547 23.350307 0.000093 0.000115 0.000131 df H 5.207872 14.689192 5.041031 0.000009 0.000076 0.000152 df H 7.053985 17.534619 5.333721 -0.000312 0.000176 -0.000091 df H 4.031932 17.286327 6.854617 0.000148 -0.000441 0.000049 df H 12.116529 6.298335 8.687533 0.000341 -0.000332 -0.000442 df H 14.655202 5.467957 6.604807 -0.000473 0.000324 -0.000015 df H 11.565944 6.131640 5.339340 0.000063 0.000063 0.000165 df H 4.719683 14.109646 20.595934 -0.000063 0.000144 -0.000251 df H 5.208646 14.666212 17.280325 0.000299 0.000164 0.000504 df H 4.773860 17.288963 19.385924 0.000427 -0.000476 0.000050 df H 14.371361 4.604898 19.564927 0.000010 0.000034 -0.000249 df H 12.010188 6.262581 21.335755 0.000214 0.000023 0.000275 df H 15.132472 7.571130 21.020545 -0.000090 0.000018 -0.000150 df H 4.888986 25.530333 20.608564 -0.000077 -0.000150 -0.000284 df H 3.028634 25.574548 17.768742 0.000127 -0.000125 0.000138 df H 6.017733 27.170174 17.852617 -0.000266 -0.000527 -0.000243 df H 3.792385 21.259995 8.379963 0.000257 0.000350 0.000155 df H 4.206248 23.219699 5.635881 0.000285 0.000327 0.000465 df H 2.677502 24.465075 8.393817 -0.000033 0.000061 -0.000334 df H 13.941007 22.507238 1.778443 -0.000255 0.000401 0.000298 df H 16.698859 20.563292 2.140063 0.000038 0.000188 -0.000313 df H 16.052704 23.022569 4.376019 0.000084 0.000434 0.000037 df H 16.102158 19.059526 24.073280 -0.000378 -0.000121 -0.000372 df H 13.693080 17.799682 22.064793 0.000207 -0.000024 0.000054 df H 12.834282 19.663955 24.763998 0.000067 0.000099 -0.000460 df H 10.960219 27.726999 21.206737 -0.000469 0.000239 0.000140 df H 8.775792 29.849992 19.724673 -0.000361 -0.000252 0.000038 df H 11.364249 31.086178 21.525858 0.000182 -0.000080 0.000099 df H 22.027456 32.936949 17.748769 0.000286 -0.000098 0.000711 df H 24.612048 31.835085 19.646316 -0.000592 0.000236 0.000036 df H 21.948348 33.358411 21.114483 0.000221 -0.000086 -0.000414 df H 22.172031 32.857910 5.034580 -0.000022 0.000389 -0.000025 df H 23.745428 29.857455 5.386953 0.000294 -0.000168 -0.000137 df H 25.006246 32.640292 6.864795 0.000144 0.000383 -0.000028 df H 9.446524 29.213748 6.530664 0.000343 0.000248 -0.000315 df H 11.551041 31.515079 5.179653 -0.000115 -0.000526 0.000306 df H 11.383733 31.130632 8.551168 -0.000075 -0.000083 -0.000692 df H 24.097995 21.604252 1.593366 -0.000190 0.000035 0.000403 df H 21.307317 19.938862 2.602358 -0.000090 0.000249 0.000766 df H 24.190691 19.607850 4.335944 0.000197 -0.000307 -0.000050 df H 30.044318 29.621709 5.938164 -0.000089 -0.000370 0.000280 df H 31.783495 30.273698 8.783225 -0.000414 -0.000227 -0.000250 df H 28.434514 30.804120 8.687006 0.000440 -0.000647 0.000244 df H 32.465854 29.292390 18.046029 -0.000172 -0.000060 0.000138 df H 32.454425 25.902803 18.100454 -0.000443 0.000551 -0.000218 df H 31.492443 27.648076 20.851286 -0.000031 0.000055 -0.000287 df H 20.408923 21.159786 24.314800 -0.000434 0.000118 0.000276 df H 20.401428 23.755230 22.143467 -0.000401 0.000352 -0.000050 df H 22.530958 23.770935 24.783652 0.000495 0.000689 0.000166 df H 33.684547 21.997512 19.601081 0.000436 -0.000083 0.000011 df H 33.204914 19.254800 21.518658 0.000013 0.000275 0.000266 df H 30.666713 21.467329 21.069036 0.000298 0.000217 0.000455 df H 29.409270 9.164312 17.751619 0.000274 -0.000226 0.000233 df H 27.159792 7.491397 19.661125 -0.000006 0.000248 0.000184 df H 29.821241 9.027007 21.121020 -0.000087 -0.000287 -0.000165 df H 27.725430 6.791760 6.892172 0.000213 -0.000193 0.000152 df H 29.469012 9.076683 5.109814 -0.000053 -0.000116 0.000059 df H 26.089159 9.346244 5.361473 0.000092 0.000125 -0.000229 df H 32.727500 21.924474 6.897942 -0.000102 -0.000922 -0.000004 df H 33.720780 18.969990 5.538726 -0.000321 0.000466 0.000389 df H 33.260737 19.237803 8.891873 -0.000133 0.000334 -0.000630 df H 18.468606 12.761900 1.733473 -0.000092 -0.000765 -0.000211 df H 18.707542 16.130572 2.120327 0.000034 0.000233 -0.000036 df H 16.888824 14.302923 4.312845 -0.000438 0.000202 0.000136 df H 22.585032 3.977373 5.750171 -0.000311 0.000149 0.000172 df H 22.248892 2.090422 8.552770 0.000062 -0.000035 -0.000206 df H 24.452125 4.665702 8.504275 -0.000507 0.000003 0.000160 df H 20.014573 3.518117 20.702025 0.000169 -0.000070 0.000014 df H 21.010094 1.835220 17.931225 0.000179 0.000154 0.000335 df H 18.098472 3.575594 17.897201 0.000135 0.000088 -0.000101 df H 22.281561 14.940771 22.214385 0.000237 -0.000011 0.000407 df H 20.989114 13.325639 24.900673 0.000072 0.000093 -0.000228 df H 19.931345 16.453076 24.114648 0.000096 -0.000108 -0.000228 df binding energy -20.8275373Ha -566.74637eV -13069.738kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3175446Ha Electrostatic = -1.7703738Ha Exchange-correlation = 7.3457406Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3912818Ha ===================== Total DFT-D energy = -18979.0099474Ha Total Energy Binding E Time Iter Ef -18979.009947Ha -20.8275373Ha 151.4m 15 Df binding energy extrapolated to T=0K -20.8275373 Ha -566.74637 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 162 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.880601 11.178930 9.359033 2 S 7.632464 11.828546 11.344739 3 Au 8.377808 9.850182 4.650153 4 S 7.075534 10.192299 2.616738 5 Au 9.548264 12.850413 7.028218 6 Au 11.553941 14.102561 8.599638 7 Au 7.248165 13.402061 5.441012 8 Au 7.763326 8.162364 6.974811 9 Au 5.684446 9.317074 8.560266 10 Au 8.471510 5.911381 5.385157 11 Au 12.353414 11.911528 7.045345 12 Au 14.496227 10.734731 8.264978 13 Au 11.654539 14.239449 5.786913 14 Au 14.340767 10.695632 5.459145 15 Au 7.185703 11.086301 7.004516 16 S 4.742185 8.263819 10.498158 17 S 15.489732 10.060015 3.450434 18 Au 12.703599 8.967943 7.030613 19 Au 11.587321 10.333599 9.381423 20 S 12.717528 11.055089 11.413500 21 Au 10.689496 11.501606 4.685364 22 S 11.645056 12.516087 2.695677 23 Au 12.757245 6.588275 8.592924 24 S 11.332394 16.475307 4.873814 25 S 11.154348 15.352343 10.610798 26 Au 10.488320 7.011602 6.996034 27 S 14.019473 6.329055 10.614212 28 Au 12.866555 6.466423 5.776748 29 S 14.973038 5.627670 4.895596 30 S 16.618213 9.950743 9.166446 31 Au 8.407510 5.712674 8.198404 32 S 6.678883 4.243237 9.069049 33 S 7.340756 5.253027 3.367685 34 S 7.264131 14.669110 3.401928 35 Au 9.491368 8.418084 9.348285 36 S 9.513118 7.047960 11.362015 37 Au 10.968744 8.688897 4.645095 38 S 11.368633 7.372882 2.628427 39 Au 7.110820 13.519620 8.251964 40 Au 5.525273 9.324758 5.745514 41 S 3.772294 7.899772 4.863569 42 S 6.699382 15.726361 9.185169 43 Au 5.710398 6.262638 9.771080 44 Au 5.560049 6.578285 4.114641 45 Au 8.925664 15.540599 9.908913 46 Au 9.291149 15.585343 4.135056 47 Au 15.309734 8.154723 9.916200 48 Au 15.232263 7.842259 4.167694 49 Au 11.021589 5.339445 3.771631 50 S 10.616068 3.211241 4.716460 51 Au 11.057762 3.468252 7.009307 52 Au 10.500477 5.225539 10.239612 53 S 11.554393 3.328561 9.300048 54 Au 13.600434 13.211452 3.815052 55 S 15.628134 13.930453 4.787488 56 Au 15.120058 14.160751 7.069255 57 Au 13.831919 12.796889 10.284876 58 S 14.932654 14.665631 9.353445 59 Au 5.471916 11.504954 3.742522 60 S 3.812116 12.886071 4.692978 61 Au 3.786073 12.332938 6.973049 62 Au 5.568308 11.901241 10.205035 63 S 3.405612 11.947122 9.257507 64 Au 10.009247 9.990169 7.008858 65 C 3.036601 8.601405 3.329864 66 C 6.847360 3.497789 3.606847 67 C 2.940212 8.139355 10.154316 68 C 7.221541 3.427478 10.626318 69 C 2.621219 13.514002 9.809867 70 C 2.196477 12.265845 4.077810 71 C 8.045962 11.426466 1.663923 72 C 7.530235 10.267780 12.305914 73 C 5.693004 15.641930 10.722287 74 C 11.939044 16.997058 10.356447 75 C 12.313855 16.748155 3.340410 76 C 5.968070 15.962044 3.559591 77 C 12.185739 11.064825 1.707055 78 C 15.864219 15.670673 4.237960 79 C 16.673078 14.609324 9.938000 80 C 11.423178 11.949826 12.366602 81 C 17.095663 10.879876 10.680041 82 C 15.049157 4.826607 10.360511 83 C 14.725359 4.650294 3.355226 84 C 17.251324 10.510602 3.722906 85 C 9.827905 7.573426 1.645289 86 C 11.970892 2.113807 4.139079 87 C 10.599377 1.864309 9.858379 88 C 10.890576 7.746915 12.356450 89 H 2.755887 7.773186 2.667599 90 H 3.732808 9.278921 2.822484 91 H 2.133606 9.147530 3.627307 92 H 6.411791 3.332936 4.597244 93 H 7.755199 2.893518 3.495113 94 H 6.120434 3.244724 2.825457 95 H 2.497548 7.466503 10.898899 96 H 2.756297 7.761025 9.144354 97 H 2.526218 9.148925 10.258589 98 H 7.604997 2.436807 10.353313 99 H 6.355518 3.314015 11.290395 100 H 8.007759 4.006469 11.123593 101 H 2.587140 13.510070 10.905582 102 H 1.602684 13.533468 9.402813 103 H 3.184447 14.377837 9.447198 104 H 2.006844 11.250305 4.434485 105 H 2.225851 12.287335 2.982380 106 H 1.416873 12.946360 4.441816 107 H 7.377263 11.910318 0.941111 108 H 8.836655 10.881625 1.132473 109 H 8.494725 12.183019 2.315690 110 H 8.520895 10.085867 12.739031 111 H 7.246066 9.419186 11.676185 112 H 6.791610 10.405717 13.104543 113 H 5.799898 14.672496 11.222122 114 H 4.643949 15.795936 10.437847 115 H 6.013701 16.450097 11.390994 116 H 11.656428 17.429483 9.392244 117 H 13.024135 16.846401 10.396383 118 H 11.614566 17.652511 11.173303 119 H 11.732934 17.387657 2.664185 120 H 12.565539 15.799885 2.850653 121 H 13.232735 17.272499 3.632693 122 H 4.998885 15.459250 3.455878 123 H 6.112548 16.677062 2.740955 124 H 6.024012 16.473621 4.525083 125 H 12.752110 11.432478 0.843173 126 H 11.275347 10.551191 1.377108 127 H 12.801162 10.376028 2.294483 128 H 15.898768 15.675134 3.142341 129 H 16.819101 16.020151 4.647883 130 H 15.046897 16.300838 4.596966 131 H 17.180190 15.500865 9.549547 132 H 17.174142 13.707173 9.578348 133 H 16.665083 14.630732 11.034026 134 H 10.799937 11.197276 12.866838 135 H 10.795971 12.570726 11.717818 136 H 11.922869 12.579037 13.114944 137 H 17.825095 11.640582 10.372446 138 H 17.571284 10.189201 11.387184 139 H 16.228126 11.360021 11.149254 140 H 15.562715 4.849545 9.393752 141 H 14.372343 3.964277 10.404219 142 H 15.780721 4.776886 11.176762 143 H 14.671666 3.594045 3.647180 144 H 15.594330 4.803174 2.703997 145 H 13.805788 4.945819 2.837170 146 H 17.318647 11.601932 3.650234 147 H 17.844268 10.038486 2.930968 148 H 17.600824 10.180207 4.705377 149 H 9.773165 6.753307 0.917315 150 H 9.899605 8.535931 1.122029 151 H 8.937181 7.568781 2.282259 152 H 11.951484 2.104735 3.042860 153 H 11.773607 1.106204 4.525931 154 H 12.939507 2.468983 4.500268 155 H 10.591256 1.861707 10.955040 156 H 11.118063 0.971157 9.488796 157 H 9.577299 1.892123 9.470791 158 H 11.790894 7.906315 11.755346 159 H 11.106961 7.051625 13.176869 160 H 10.547214 8.706593 12.760922 ---------------------------------------------------------------------- Energy is -20.827537345 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.233 4.544 Dihedral: 7 39 9 40 -6.539 -5.496 Dihedral: 40 9 31 10 5.965 5.258 Dihedral: 10 31 23 28 -6.578 -5.341 Dihedral: 28 23 12 14 5.627 4.829 Dihedral: 14 12 6 13 -6.296 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 162 -18979.0099474 -0.0000851 0.001237 0.022151 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618760Ha -20.4363501Ha 1.44E-02 151.5m 1 Ef -18978.612035Ha -20.4296254Ha 1.13E-02 151.5m 2 Ef -18978.619732Ha -20.4373222Ha 2.49E-03 151.6m 3 Ef -18978.619005Ha -20.4365951Ha 1.22E-03 151.6m 4 Ef -18978.618893Ha -20.4364830Ha 8.31E-04 151.7m 5 Ef -18978.618852Ha -20.4364422Ha 5.68E-04 151.7m 6 Ef -18978.618846Ha -20.4364361Ha 9.08E-05 151.8m 7 Ef -18978.618866Ha -20.4364563Ha 3.79E-05 151.8m 8 Ef -18978.618871Ha -20.4364607Ha 1.91E-05 151.8m 9 Ef -18978.618872Ha -20.4364623Ha 1.06E-05 151.9m 10 Ef -18978.618873Ha -20.4364631Ha 6.23E-06 151.9m 11 Ef -18978.618874Ha -20.4364639Ha 2.56E-06 152.0m 12 Ef -18978.618874Ha -20.4364644Ha 1.19E-06 152.0m 13 Ef -18978.618875Ha -20.4364646Ha 7.11E-07 152.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16845Ha -4.584eV Energy of Lowest Unoccupied Molecular Orbital: -0.11439Ha -3.113eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.777639 21.129306 17.684496 -0.000314 -0.000209 0.000171 df S 14.423714 22.351632 21.442644 0.000020 0.000213 -0.000085 df Au 15.832382 18.616961 8.786843 -0.000307 -0.000179 0.000547 df S 13.369725 19.261424 4.943031 0.000007 0.000116 -0.000292 df Au 18.044640 24.286051 13.279406 0.000230 -0.000325 -0.000166 df Au 21.836272 26.649430 16.253515 0.002618 0.004400 0.000479 df Au 13.695455 25.325963 10.280455 -0.003952 0.002976 -0.000653 df Au 14.671877 15.422695 13.180553 0.000199 -0.000187 -0.000404 df Au 10.741968 17.606102 16.173379 -0.005973 0.000005 0.001170 df Au 16.010043 11.168155 10.172663 -0.000879 -0.005814 -0.001149 df Au 23.349779 22.511886 13.314549 -0.000207 0.000008 0.000149 df Au 27.395543 20.282202 15.621871 -0.004976 -0.001446 0.000264 df Au 22.028949 26.911985 10.935835 -0.002458 -0.004663 -0.000512 df Au 27.101452 20.216781 10.314085 0.006149 0.001645 -0.001293 df Au 13.575155 20.952467 13.231327 -0.000128 0.000435 -0.000119 df S 8.951928 15.619689 19.832178 0.000323 -0.000146 -0.000296 df S 29.279408 19.021029 6.522807 0.000026 0.000413 -0.000130 df Au 24.007454 16.948036 13.285067 -0.000096 0.000095 0.000253 df Au 21.893963 19.531180 17.728033 0.000320 -0.000033 -0.000031 df S 24.031683 20.898794 21.566860 0.000553 0.000162 -0.000670 df Au 20.201696 21.739558 8.856308 0.000112 0.000426 0.000040 df S 22.004913 23.647772 5.092504 -0.000540 -0.000020 0.000488 df Au 24.111384 12.447696 16.235124 0.003458 -0.005504 0.000897 df S 21.414235 31.133339 9.202291 0.000603 -0.000105 0.000215 df S 21.083706 29.018351 20.051768 -0.000034 0.000048 0.000076 df Au 19.820770 13.241346 13.221781 0.000219 -0.000287 0.000203 df S 26.493118 11.951965 20.055421 0.000001 0.000269 -0.000160 df Au 24.315405 12.219894 10.913335 -0.003369 0.004464 -0.000507 df S 28.296004 10.640758 9.242227 -0.000225 0.000161 0.000528 df S 31.403999 18.800768 17.328464 0.000219 0.000314 -0.000221 df Au 15.887545 10.790262 15.492340 0.001308 0.004786 0.000400 df S 12.619896 8.017648 17.146423 0.000554 -0.000730 -0.000418 df S 13.871377 9.918285 6.364825 0.000014 0.000162 -0.000005 df S 13.718570 27.726722 6.432387 -0.000448 0.000075 0.000168 df Au 17.933312 15.909764 17.667066 -0.000245 0.000194 0.000275 df S 17.983006 13.319799 21.470868 -0.000271 0.000192 0.000069 df Au 20.725377 16.419999 8.779622 -0.000211 0.000543 0.000082 df S 21.480083 13.932209 4.968784 0.000111 0.000020 -0.000106 df Au 13.434381 25.546317 15.598597 0.003866 -0.003208 0.000481 df Au 10.445195 17.619001 10.849067 0.005166 0.000212 -0.000493 df S 7.129041 14.928221 9.185395 -0.000295 0.000235 0.000373 df S 12.661800 29.715459 17.365641 -0.000464 -0.000273 -0.000381 df Au 10.786440 11.837508 18.465252 -0.000299 0.000633 -0.000035 df Au 10.507761 12.425223 7.776812 0.000372 0.000095 0.000099 df Au 16.870832 29.368751 18.727556 0.000039 0.000039 -0.000043 df Au 17.553110 29.455586 7.812979 0.000138 -0.000021 0.000064 df Au 28.929825 15.404407 18.742337 -0.000339 -0.000054 0.000268 df Au 28.787488 14.826756 7.872948 -0.000030 -0.000515 0.000256 df Au 20.829357 10.090648 7.131183 0.000224 0.000565 0.000209 df S 20.068586 6.065227 8.914203 0.000530 -0.000254 -0.000052 df Au 20.897637 6.550027 13.248046 -0.000128 0.000146 0.000015 df Au 19.842554 9.872559 19.349836 -0.000130 0.000152 -0.000065 df S 21.829891 6.283110 17.577697 -0.000041 -0.000673 -0.000213 df Au 25.698965 24.965936 7.206016 0.000310 0.000230 0.000489 df S 29.528557 26.328236 9.041781 0.000011 -0.000479 -0.000024 df Au 28.573400 26.760868 13.357668 -0.000247 -0.000099 0.000269 df Au 26.140492 24.182810 19.435248 -0.000405 -0.000686 0.000296 df S 28.226150 27.713037 17.675853 -0.000122 0.000099 -0.000246 df Au 10.338782 21.740529 7.072161 -0.000457 0.000336 -0.000057 df S 7.201912 24.348700 8.869641 0.000589 0.000056 -0.000079 df Au 7.159834 23.306232 13.180388 0.000130 -0.000166 0.000184 df Au 10.522340 22.489922 19.288911 -0.000296 -0.000100 -0.000128 df S 6.436757 22.582057 17.498553 0.000142 -0.000214 0.000331 df Au 18.913742 18.881637 13.245528 0.000323 -0.000009 -0.000300 df C 5.747252 16.254603 6.284065 -0.000047 0.000210 -0.000261 df C 12.941728 6.602592 6.822551 -0.000137 -0.000149 -0.000333 df C 5.548865 15.382695 19.178039 -0.000388 -0.000087 0.000389 df C 13.647935 6.485048 20.090748 -0.000261 0.000211 -0.000267 df C 4.962912 25.548893 18.537650 -0.000049 0.000089 -0.000024 df C 4.149896 23.170008 7.709821 -0.000165 0.000056 0.000144 df C 15.204607 21.595892 3.147424 -0.000001 -0.000281 0.000203 df C 14.228607 19.395847 23.251499 -0.000008 -0.000407 0.000154 df C 10.764867 29.551324 20.272328 0.000438 0.000180 -0.000479 df C 22.565616 32.124449 19.566624 0.000353 0.000605 0.000358 df C 23.268732 31.642955 6.304653 -0.000282 -0.000130 0.000158 df C 11.271478 30.167546 6.733441 -0.000417 0.000172 -0.000222 df C 23.030601 20.906213 3.229476 0.000255 0.000304 0.000085 df C 29.966864 29.617625 8.009380 0.000268 0.000719 -0.000184 df C 31.514977 27.600003 18.779477 -0.000016 0.000088 -0.000009 df C 21.581579 22.589684 23.363378 -0.000240 0.000099 0.000266 df C 32.295751 20.556477 20.190233 -0.000392 -0.000652 -0.000964 df C 28.438353 9.113430 19.574341 0.000159 -0.000172 -0.000041 df C 27.822339 8.798601 6.329206 -0.000134 -0.000335 -0.000053 df C 32.607588 19.866224 7.042481 0.000358 0.000055 -0.000179 df C 18.566233 14.307755 3.112023 -0.000237 -0.000159 -0.000331 df C 22.629873 3.996884 7.824364 -0.000415 -0.000062 0.000151 df C 20.016350 3.522173 18.628764 0.000284 0.000318 -0.000343 df C 20.589739 14.639910 23.346990 0.000320 0.000168 0.000330 df H 5.225608 14.688725 5.030409 0.000141 0.000063 0.000310 df H 7.063917 17.538175 5.331400 -0.000342 0.000147 -0.000049 df H 4.038073 17.283321 6.842842 0.000266 -0.000437 0.000134 df H 12.114020 6.292788 8.693159 0.000224 -0.000406 -0.000238 df H 14.659161 5.460522 6.617242 -0.000212 0.000104 -0.000090 df H 11.571613 6.118241 5.343238 -0.000099 -0.000053 -0.000035 df H 4.709181 14.115850 20.588825 -0.000212 -0.000008 -0.000036 df H 5.203365 14.660763 17.271045 0.000271 0.000063 0.000322 df H 4.764979 17.291663 19.368488 0.000267 -0.000181 0.000116 df H 14.369522 4.610298 19.580741 -0.000013 0.000083 -0.000186 df H 12.015092 6.274185 21.350788 0.000367 -0.000061 0.000283 df H 15.136653 7.578613 21.025699 -0.000164 -0.000095 -0.000181 df H 4.900131 25.547710 20.608366 -0.000046 -0.000051 -0.000278 df H 3.037731 25.588471 17.769656 0.000157 -0.000115 0.000106 df H 6.028726 27.179316 17.849235 -0.000329 -0.000390 -0.000158 df H 3.793886 21.251571 8.388529 0.000221 0.000182 0.000140 df H 4.205530 23.203474 5.639070 0.000263 0.000253 0.000269 df H 2.673419 24.455672 8.393371 -0.000240 0.000179 -0.000277 df H 13.943002 22.510414 1.780760 -0.000090 0.000265 0.000438 df H 16.700442 20.568952 2.143408 -0.000031 0.000286 -0.000293 df H 16.051147 23.024445 4.380200 0.000030 0.000264 -0.000150 df H 16.100284 19.047902 24.069386 -0.000319 -0.000144 -0.000379 df H 13.690946 17.797798 22.054343 0.000240 0.000028 -0.000080 df H 12.831436 19.655803 24.759833 -0.000029 0.000252 -0.000421 df H 10.960987 27.716826 21.212867 -0.000638 0.000336 0.000158 df H 8.782334 29.846560 19.737886 -0.000320 -0.000332 0.000075 df H 11.373071 31.073709 21.540652 0.000117 -0.000106 0.000129 df H 22.022563 32.942176 17.747069 0.000170 -0.000086 0.000612 df H 24.617156 31.838045 19.632763 -0.000291 0.000162 0.000070 df H 21.960541 33.364757 21.113381 0.000183 0.000149 -0.000226 df H 22.173477 32.846830 5.020562 0.000146 0.000339 -0.000068 df H 23.748288 29.849979 5.383584 0.000293 -0.000045 -0.000148 df H 25.003363 32.637344 6.855834 0.000102 0.000366 -0.000035 df H 9.438519 29.217386 6.543407 0.000140 0.000183 -0.000395 df H 11.539087 31.515615 5.182140 -0.000121 -0.000474 0.000174 df H 11.380257 31.140048 8.555315 -0.000111 0.000045 -0.000575 df H 24.104108 21.600113 1.596389 0.000047 0.000165 -0.000117 df H 21.312538 19.932955 2.598702 -0.000393 -0.000023 0.000495 df H 24.192945 19.600712 4.338921 0.000521 -0.000776 0.000101 df H 30.030523 29.629360 5.938204 -0.000172 -0.000431 0.000038 df H 31.770954 30.281119 8.785479 -0.000073 -0.000135 -0.000032 df H 28.419261 30.805064 8.689705 0.000174 -0.000456 0.000302 df H 32.475651 29.285550 18.048257 -0.000085 0.000149 0.000013 df H 32.459248 25.894589 18.095938 -0.000366 0.000373 -0.000285 df H 31.499366 27.635693 20.851451 -0.000081 0.000028 -0.000029 df H 20.399252 21.168171 24.302706 -0.000402 0.000328 0.000186 df H 20.400989 23.762726 22.134698 -0.000236 0.000034 0.000143 df H 22.521138 23.775447 24.782307 0.000340 0.000477 0.000089 df H 33.678894 21.992350 19.615476 0.000470 -0.000053 0.000082 df H 33.187989 19.254246 21.534001 0.000105 0.000357 0.000337 df H 30.653743 21.467875 21.067899 0.000283 0.000264 0.000402 df H 29.403663 9.156957 17.745211 0.000106 -0.000163 0.000301 df H 27.160025 7.483902 19.660387 0.000041 0.000342 0.000149 df H 29.823197 9.023235 21.114781 -0.000145 -0.000178 -0.000105 df H 27.729009 6.800952 6.878123 0.000239 -0.000332 0.000223 df H 29.459799 9.095134 5.094292 -0.000003 -0.000041 0.000109 df H 26.078848 9.355038 5.358403 -0.000046 0.000191 -0.000250 df H 32.739065 21.929606 6.911071 -0.000021 -0.000633 -0.000077 df H 33.729513 18.978622 5.542957 -0.000104 0.000424 0.000169 df H 33.267576 19.234772 8.897648 -0.000038 0.000242 -0.000430 df H 18.462779 12.762472 1.732127 -0.000224 -0.000557 -0.000160 df H 18.696826 16.129310 2.128639 -0.000002 0.000070 0.000072 df H 16.885031 14.293661 4.316788 -0.000156 0.000231 -0.000077 df H 22.593444 3.975782 5.752155 -0.000293 0.000121 -0.000059 df H 22.263219 2.092217 8.558829 0.000075 -0.000215 -0.000119 df H 24.459031 4.673606 8.505997 -0.000470 0.000080 0.000282 df H 20.002730 3.510928 20.701068 0.000192 -0.000161 -0.000025 df H 20.987943 1.831584 17.926327 0.000067 0.000272 0.000423 df H 18.084805 3.583426 17.897587 0.000179 0.000058 -0.000143 df H 22.285667 14.943589 22.204890 0.000019 -0.000064 0.000418 df H 21.005449 13.326632 24.896327 0.000185 0.000102 -0.000128 df H 19.939331 16.452479 24.111327 0.000032 -0.000214 -0.000363 df binding energy -20.8276121Ha -566.74840eV -13069.785kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3294258Ha Electrostatic = -1.7576305Ha Exchange-correlation = 7.3446694Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3911475Ha ===================== Total DFT-D energy = -18979.0100222Ha Total Energy Binding E Time Iter Ef -18979.010022Ha -20.8276121Ha 152.3m 15 Df binding energy extrapolated to T=0K -20.8276121 Ha -566.74840 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 163 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.878344 11.181147 9.358232 2 S 7.632701 11.827974 11.346958 3 Au 8.378136 9.851672 4.649797 4 S 7.074954 10.192707 2.615739 5 Au 9.548812 12.851625 7.027159 6 Au 11.555258 14.102271 8.600990 7 Au 7.247323 13.401923 5.440183 8 Au 7.764023 8.161339 6.974848 9 Au 5.684405 9.316748 8.558584 10 Au 8.472150 5.909933 5.383141 11 Au 12.356171 11.912777 7.045756 12 Au 14.497097 10.732879 8.266738 13 Au 11.657218 14.241209 5.786994 14 Au 14.341471 10.698260 5.457979 15 Au 7.183662 11.087568 7.001717 16 S 4.737156 8.265583 10.494737 17 S 15.493996 10.065495 3.451721 18 Au 12.704197 8.968514 7.030155 19 Au 11.585786 10.335455 9.381271 20 S 12.717019 11.059166 11.412691 21 Au 10.690277 11.504078 4.686557 22 S 11.644498 12.513862 2.694837 23 Au 12.759195 6.587037 8.591257 24 S 11.331925 16.475053 4.869643 25 S 11.157017 15.355850 10.610939 26 Au 10.488700 7.007019 6.996665 27 S 14.019554 6.324708 10.612872 28 Au 12.867158 6.466489 5.775088 29 S 14.973600 5.630847 4.890776 30 S 16.618280 9.948938 9.169828 31 Au 8.407326 5.709961 8.198193 32 S 6.678162 4.242757 9.073496 33 S 7.340417 5.248531 3.368120 34 S 7.259555 14.672349 3.403872 35 Au 9.489900 8.419084 9.349009 36 S 9.516197 7.048534 11.361894 37 Au 10.967397 8.689089 4.645976 38 S 11.366770 7.372608 2.629367 39 Au 7.109168 13.518529 8.254422 40 Au 5.527359 9.323574 5.741079 41 S 3.772526 7.899674 4.860702 42 S 6.700336 15.724744 9.189501 43 Au 5.707938 6.264140 9.771390 44 Au 5.560468 6.575145 4.115312 45 Au 8.927660 15.541274 9.910196 46 Au 9.288706 15.587225 4.134451 47 Au 15.309004 8.151661 9.918017 48 Au 15.233683 7.845981 4.166185 49 Au 11.022421 5.339741 3.773660 50 S 10.619838 3.209580 4.717193 51 Au 11.058553 3.466125 7.010564 52 Au 10.500228 5.224333 10.239492 53 S 11.551881 3.324879 9.301717 54 Au 13.599307 13.211404 3.813259 55 S 15.625839 13.932302 4.784704 56 Au 15.120392 14.161242 7.068574 57 Au 13.832952 12.796992 10.284690 58 S 14.936636 14.665107 9.353659 59 Au 5.471048 11.504593 3.742426 60 S 3.811088 12.884777 4.693612 61 Au 3.788821 12.333127 6.974761 62 Au 5.568182 11.901154 10.207252 63 S 3.406185 11.949910 9.259836 64 Au 10.008721 9.991732 7.009232 65 C 3.041315 8.601566 3.325384 66 C 6.848468 3.493941 3.610339 67 C 2.936333 8.140172 10.148581 68 C 7.222176 3.431739 10.631566 69 C 2.626260 13.519892 9.809702 70 C 2.196031 12.261040 4.079862 71 C 8.045932 11.428054 1.665545 72 C 7.529455 10.263840 12.304164 73 C 5.696522 15.637887 10.727654 74 C 11.941210 16.999526 10.354211 75 C 12.313282 16.744731 3.336279 76 C 5.964609 15.963978 3.563184 77 C 12.187269 11.063092 1.708965 78 C 15.857781 15.672972 4.238381 79 C 16.677008 14.605293 9.937671 80 C 11.420480 11.953946 12.363367 81 C 17.090175 10.878019 10.684211 82 C 15.048928 4.822619 10.358295 83 C 14.722948 4.656019 3.349271 84 C 17.255193 10.512753 3.726720 85 C 9.824827 7.571338 1.646812 86 C 11.975213 2.115060 4.140475 87 C 10.592196 1.863854 9.857917 88 C 10.895621 7.747107 12.354695 89 H 2.765273 7.772939 2.661978 90 H 3.738064 9.280802 2.821256 91 H 2.136856 9.145940 3.621076 92 H 6.410463 3.330000 4.600221 93 H 7.757294 2.889584 3.501693 94 H 6.123434 3.237634 2.827520 95 H 2.491991 7.469786 10.895137 96 H 2.753502 7.758142 9.139443 97 H 2.521518 9.150354 10.249363 98 H 7.604024 2.439665 10.361682 99 H 6.358113 3.320156 11.298350 100 H 8.009972 4.010429 11.126321 101 H 2.593038 13.519266 10.905478 102 H 1.607498 13.540836 9.403297 103 H 3.190265 14.382675 9.445409 104 H 2.007638 11.245847 4.439019 105 H 2.225471 12.278750 2.984067 106 H 1.414712 12.941385 4.441581 107 H 7.378319 11.911998 0.942338 108 H 8.837493 10.884621 1.134243 109 H 8.493901 12.184011 2.317902 110 H 8.519903 10.079715 12.736970 111 H 7.244937 9.418189 11.670656 112 H 6.790103 10.401403 13.102339 113 H 5.800305 14.667113 11.225366 114 H 4.647411 15.794119 10.444840 115 H 6.018370 16.443499 11.398822 116 H 11.653838 17.432249 9.391344 117 H 13.026838 16.847968 10.389211 118 H 11.621018 17.655869 11.172720 119 H 11.733699 17.381794 2.656767 120 H 12.567053 15.795929 2.848870 121 H 13.231210 17.270939 3.627951 122 H 4.994649 15.461175 3.462622 123 H 6.106222 16.677345 2.742270 124 H 6.022172 16.478604 4.527278 125 H 12.755345 11.430287 0.844773 126 H 11.278109 10.548065 1.375174 127 H 12.802355 10.372250 2.296058 128 H 15.891469 15.679182 3.142362 129 H 16.812465 16.024078 4.649075 130 H 15.038825 16.301338 4.598394 131 H 17.185374 15.497246 9.550726 132 H 17.176694 13.702826 9.575958 133 H 16.668747 14.624179 11.034113 134 H 10.794819 11.201714 12.860438 135 H 10.795739 12.574693 11.713178 136 H 11.917673 12.581425 13.114232 137 H 17.822103 11.637850 10.380063 138 H 17.562327 10.188908 11.395303 139 H 16.221262 11.360310 11.148652 140 H 15.559748 4.845653 9.390361 141 H 14.372466 3.960310 10.403829 142 H 15.781756 4.774890 11.173461 143 H 14.673559 3.598909 3.639746 144 H 15.589454 4.812938 2.695783 145 H 13.800332 4.950473 2.835545 146 H 17.324767 11.604648 3.657181 147 H 17.848890 10.043054 2.933207 148 H 17.604443 10.178603 4.708432 149 H 9.770082 6.753609 0.916602 150 H 9.893934 8.535263 1.126427 151 H 8.935173 7.563880 2.284346 152 H 11.955936 2.103893 3.043909 153 H 11.781188 1.107154 4.529137 154 H 12.943162 2.473166 4.501180 155 H 10.584989 1.857903 10.954534 156 H 11.106341 0.969232 9.486204 157 H 9.570067 1.896267 9.470995 158 H 11.793067 7.907807 11.750322 159 H 11.115605 7.052150 13.174569 160 H 10.551440 8.706277 12.759165 ---------------------------------------------------------------------- Energy is -20.827612112 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.249 4.544 Dihedral: 7 39 9 40 -6.495 -5.496 Dihedral: 40 9 31 10 5.965 5.258 Dihedral: 10 31 23 28 -6.566 -5.341 Dihedral: 28 23 12 14 5.627 4.829 Dihedral: 14 12 6 13 -6.282 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 163 -18979.0100222 -0.0000748 0.001107 0.018519 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618940Ha -20.4365295Ha 1.44E-02 152.4m 1 Ef -18978.612177Ha -20.4297672Ha 1.13E-02 152.5m 2 Ef -18978.619873Ha -20.4374633Ha 2.49E-03 152.5m 3 Ef -18978.619150Ha -20.4367397Ha 1.22E-03 152.6m 4 Ef -18978.619038Ha -20.4366276Ha 8.37E-04 152.6m 5 Ef -18978.618996Ha -20.4365861Ha 5.71E-04 152.6m 6 Ef -18978.618990Ha -20.4365795Ha 9.08E-05 152.7m 7 Ef -18978.619010Ha -20.4365998Ha 3.78E-05 152.7m 8 Ef -18978.619014Ha -20.4366041Ha 1.89E-05 152.8m 9 Ef -18978.619016Ha -20.4366056Ha 1.05E-05 152.8m 10 Ef -18978.619017Ha -20.4366065Ha 6.15E-06 152.9m 11 Ef -18978.619017Ha -20.4366074Ha 2.54E-06 152.9m 12 Ef -18978.619018Ha -20.4366079Ha 1.15E-06 153.0m 13 Ef -18978.619018Ha -20.4366081Ha 6.89E-07 153.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16845Ha -4.584eV Energy of Lowest Unoccupied Molecular Orbital: -0.11444Ha -3.114eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.773411 21.133515 17.682904 -0.000331 -0.000147 0.000173 df S 14.423500 22.349477 21.447186 -0.000023 0.000271 -0.000034 df Au 15.833964 18.620637 8.785381 -0.000299 -0.000096 0.000451 df S 13.369393 19.263478 4.941806 -0.000115 0.000135 -0.000301 df Au 18.045186 24.289233 13.277766 0.000292 -0.000382 -0.000253 df Au 21.838003 26.648909 16.256030 0.002652 0.004349 0.000565 df Au 13.694202 25.325438 10.279469 -0.003947 0.002912 -0.000815 df Au 14.673193 15.420776 13.181216 0.000126 -0.000199 -0.000296 df Au 10.742583 17.605379 16.168589 -0.005860 -0.000000 0.001152 df Au 16.011191 11.165585 10.170082 -0.000886 -0.005883 -0.001337 df Au 23.354807 22.514356 13.315742 -0.000038 -0.000015 0.000124 df Au 27.396750 20.278814 15.625020 -0.004945 -0.001419 0.000345 df Au 22.034143 26.915004 10.936403 -0.002355 -0.004595 -0.000580 df Au 27.101024 20.222460 10.313549 0.006090 0.001718 -0.001395 df Au 13.571890 20.953624 13.226505 -0.000288 0.000440 -0.000269 df S 8.943567 15.623055 19.826162 -0.000015 -0.000134 -0.000297 df S 29.285441 19.028658 6.525877 0.000215 0.000479 -0.000020 df Au 24.008947 16.948899 13.283894 0.000079 0.000092 0.000233 df Au 21.890741 19.535034 17.728031 0.000268 -0.000020 -0.000006 df S 24.029587 20.906736 21.566328 0.000615 0.000464 -0.000627 df Au 20.203835 21.743548 8.858324 0.000138 0.000587 0.000036 df S 22.005083 23.643052 5.089214 -0.000385 -0.000212 0.000364 df Au 24.114966 12.445312 16.230537 0.003484 -0.005512 0.000834 df S 21.413020 31.132520 9.194855 0.000558 -0.000099 0.000121 df S 21.087166 29.023693 20.052148 0.000052 0.000402 0.000003 df Au 19.821217 13.234199 13.222755 0.000234 -0.000585 0.000257 df S 26.493326 11.945349 20.052417 0.000229 0.000115 -0.000214 df Au 24.316038 12.221454 10.910048 -0.003461 0.004419 -0.000532 df S 28.296570 10.645227 9.233120 -0.000163 0.000054 0.000307 df S 31.403800 18.797720 17.334402 0.000231 0.000321 -0.000240 df Au 15.887225 10.786477 15.492013 0.001444 0.004782 0.000378 df S 12.618410 8.018167 17.155484 0.000475 -0.000787 -0.000231 df S 13.870300 9.911657 6.365676 -0.000023 -0.000007 0.000006 df S 13.712285 27.731698 6.435782 -0.000673 0.000311 0.000223 df Au 17.931435 15.911790 17.668373 -0.000347 0.000156 0.000395 df S 17.989754 13.320805 21.471132 -0.000119 0.000300 0.000013 df Au 20.723384 16.420288 8.780693 -0.000207 0.000486 -0.000059 df S 21.475555 13.931446 4.970211 0.000115 0.000021 -0.000005 df Au 13.430773 25.543285 15.602659 0.003686 -0.003146 0.000697 df Au 10.449442 17.617059 10.841323 0.005171 0.000312 -0.000608 df S 7.129990 14.928448 9.180063 -0.000414 0.000257 0.000131 df S 12.663687 29.711702 17.373517 -0.000387 -0.000241 -0.000357 df Au 10.783290 11.839295 18.466740 -0.000250 0.000544 -0.000083 df Au 10.507933 12.420786 7.778002 0.000349 0.000101 0.000172 df Au 16.873611 29.368810 18.729657 -0.000015 0.000041 -0.000090 df Au 17.549264 29.458157 7.812204 0.000142 0.000017 0.000126 df Au 28.928970 15.400137 18.744696 -0.000384 -0.000053 0.000320 df Au 28.789223 14.832958 7.870263 -0.000028 -0.000511 0.000267 df Au 20.829994 10.090469 7.134135 0.000291 0.000657 0.000274 df S 20.074859 6.062806 8.915348 0.000704 -0.000360 -0.000062 df Au 20.899266 6.546164 13.249975 -0.000122 0.000142 0.000019 df Au 19.842447 9.870612 19.349961 -0.000181 0.000096 -0.000097 df S 21.825198 6.278079 17.580721 -0.000054 -0.000607 -0.000214 df Au 25.696738 24.965884 7.201260 0.000253 0.000205 0.000425 df S 29.524096 26.332778 9.036787 0.000077 -0.000148 -0.000319 df Au 28.574652 26.762273 13.355778 -0.000277 -0.000069 0.000246 df Au 26.142368 24.184896 19.434590 -0.000454 -0.000839 0.000354 df S 28.233984 27.711830 17.676217 -0.000061 0.000105 -0.000090 df Au 10.337989 21.740171 7.071325 -0.000381 0.000215 -0.000092 df S 7.198444 24.345747 8.870096 0.000475 0.000088 -0.000048 df Au 7.164067 23.307439 13.182742 0.000227 -0.000167 0.000210 df Au 10.522230 22.489559 19.293816 -0.000299 -0.000104 -0.000115 df S 6.438001 22.587917 17.501870 0.000064 -0.000264 0.000347 df Au 18.912769 18.884444 13.246761 0.000276 0.000129 -0.000220 df C 5.754939 16.255175 6.277035 -0.000011 0.000166 -0.000181 df C 12.943301 6.597558 6.828679 -0.000074 0.000403 -0.000204 df C 5.543252 15.383823 19.168388 0.000219 -0.000131 0.000283 df C 13.649530 6.490848 20.100256 -0.000243 0.000347 -0.000443 df C 4.971415 25.559060 18.537727 0.000025 -0.000201 -0.000053 df C 4.148442 23.161291 7.712200 0.000101 0.000230 0.000200 df C 15.206262 21.599295 3.150006 -0.000035 -0.000000 0.000298 df C 14.227671 19.389085 23.249062 -0.000002 -0.000463 0.000091 df C 10.769965 29.544145 20.282124 0.000459 0.000047 -0.000465 df C 22.567911 32.127239 19.562515 -0.000025 0.000032 0.000324 df C 23.268232 31.637258 6.297235 -0.000264 -0.000150 0.000190 df C 11.267159 30.170489 6.739462 0.000185 -0.000297 -0.000097 df C 23.033048 20.901935 3.231652 -0.000015 0.000792 0.000897 df C 29.955724 29.621380 8.010064 0.000097 -0.000130 -0.000030 df C 31.522335 27.592707 18.779392 -0.000220 0.000165 -0.000058 df C 21.576125 22.596028 23.357820 -0.000213 0.000420 0.000207 df C 32.287113 20.554763 20.198113 -0.000406 -0.000633 -0.000874 df C 28.438084 9.107937 19.570531 0.000078 -0.000199 -0.000063 df C 27.818397 8.807526 6.319293 -0.000125 -0.000221 0.000001 df C 32.612565 19.869043 7.048870 -0.000333 -0.000229 -0.000123 df C 18.560345 14.305413 3.115022 -0.000432 -0.000315 -0.000359 df C 22.638320 3.998887 7.826425 -0.000694 0.000181 0.000160 df C 20.003976 3.520823 18.628419 0.000295 0.000389 -0.000210 df C 20.598262 14.640779 23.344522 0.000372 0.000111 0.000349 df H 5.239467 14.688609 5.021761 0.000230 -0.000013 0.000390 df H 7.073195 17.540585 5.328796 -0.000298 0.000174 -0.000038 df H 4.043733 17.282680 6.832592 0.000237 -0.000348 0.000213 df H 12.112092 6.289525 8.698728 0.000107 -0.000439 -0.000043 df H 14.662097 5.454751 6.627081 0.000081 -0.000134 -0.000187 df H 11.575650 6.108421 5.347204 -0.000266 -0.000144 -0.000269 df H 4.701545 14.120029 20.582363 -0.000364 -0.000174 0.000240 df H 5.198687 14.656773 17.262413 0.000228 -0.000042 0.000119 df H 4.756632 17.293391 19.355098 0.000072 0.000160 0.000214 df H 14.367610 4.613568 19.594443 -0.000029 0.000050 -0.000124 df H 12.018967 6.283189 21.363930 0.000389 -0.000140 0.000294 df H 15.141008 7.584026 21.031089 -0.000175 -0.000116 -0.000203 df H 4.908971 25.562643 20.608752 -0.000015 0.000062 -0.000189 df H 3.046094 25.601554 17.769641 0.000116 -0.000111 0.000038 df H 6.038822 27.188765 17.848299 -0.000318 -0.000147 -0.000107 df H 3.794004 21.243119 8.394182 0.000157 0.000015 0.000136 df H 4.203573 23.189193 5.640737 0.000232 0.000172 0.000054 df H 2.669100 24.445928 8.393157 -0.000396 0.000260 -0.000200 df H 13.946512 22.514159 1.782721 0.000022 0.000122 0.000538 df H 16.702633 20.572742 2.146374 -0.000040 0.000304 -0.000302 df H 16.052715 23.025571 4.384359 -0.000005 0.000075 -0.000270 df H 16.099501 19.037445 24.066476 -0.000125 -0.000183 -0.000300 df H 13.688833 17.795541 22.046118 0.000218 0.000032 -0.000223 df H 12.829580 19.647436 24.757500 -0.000176 0.000361 -0.000316 df H 10.962075 27.707175 21.218573 -0.000690 0.000353 0.000158 df H 8.787957 29.844790 19.749620 -0.000242 -0.000320 0.000084 df H 11.381076 31.062892 21.553379 0.000079 -0.000078 0.000122 df H 22.017923 32.945161 17.744254 0.000021 -0.000026 0.000373 df H 24.620952 31.839980 19.621920 0.000165 0.000087 0.000131 df H 21.969681 33.369983 21.111937 0.000117 0.000459 0.000108 df H 22.174384 32.836656 5.007999 0.000250 0.000279 -0.000095 df H 23.750295 29.842927 5.380617 0.000244 0.000045 -0.000136 df H 25.000961 32.634726 6.847915 0.000040 0.000343 -0.000024 df H 9.432245 29.220876 6.553073 -0.000194 0.000076 -0.000457 df H 11.531095 31.516887 5.184682 -0.000099 -0.000303 -0.000120 df H 11.377058 31.147130 8.560009 -0.000166 0.000205 -0.000344 df H 24.108159 21.594891 1.597301 0.000226 0.000272 -0.000536 df H 21.317466 19.925778 2.595324 -0.000568 -0.000203 0.000243 df H 24.196119 19.595106 4.340377 0.000709 -0.001006 0.000142 df H 30.019521 29.637606 5.937987 -0.000230 -0.000423 -0.000258 df H 31.759456 30.287840 8.788381 0.000332 -0.000015 0.000203 df H 28.405657 30.807544 8.690849 -0.000143 -0.000174 0.000370 df H 32.485916 29.278184 18.050049 0.000001 0.000330 -0.000095 df H 32.464712 25.885980 18.094220 -0.000238 0.000153 -0.000337 df H 31.505800 27.625198 20.852050 -0.000123 -0.000013 0.000198 df H 20.391693 21.173666 24.292408 -0.000335 0.000445 0.000121 df H 20.398308 23.767814 22.127273 -0.000059 -0.000250 0.000328 df H 22.510262 23.779495 24.780813 0.000141 0.000218 -0.000052 df H 33.673807 21.988686 19.627621 0.000450 -0.000089 0.000107 df H 33.173134 19.253684 21.547000 0.000155 0.000374 0.000318 df H 30.641497 21.468421 21.066016 0.000237 0.000242 0.000253 df H 29.399778 9.152473 17.739592 -0.000008 -0.000078 0.000246 df H 27.160275 7.477969 19.658298 -0.000006 0.000330 0.000107 df H 29.824446 9.021063 21.110189 -0.000117 -0.000059 0.000053 df H 27.731011 6.808674 6.865690 0.000239 -0.000394 0.000258 df H 29.452207 9.109687 5.081081 0.000042 0.000010 0.000190 df H 26.070191 9.361840 5.355424 -0.000125 0.000200 -0.000200 df H 32.748487 21.933962 6.920997 0.000088 -0.000121 -0.000156 df H 33.735830 18.983808 5.546934 0.000181 0.000281 -0.000177 df H 33.272456 19.232408 8.903483 0.000083 0.000104 -0.000129 df H 18.456083 12.763981 1.731926 -0.000322 -0.000305 -0.000068 df H 18.688178 16.128474 2.134910 -0.000008 -0.000074 0.000115 df H 16.880704 14.287757 4.320308 0.000107 0.000227 -0.000276 df H 22.602773 3.975434 5.753669 -0.000273 0.000100 -0.000254 df H 22.275949 2.093581 8.563159 0.000078 -0.000399 -0.000017 df H 24.466415 4.679455 8.508356 -0.000389 0.000127 0.000380 df H 19.990442 3.505642 20.700612 0.000195 -0.000191 -0.000049 df H 20.969425 1.828126 17.922487 0.000016 0.000260 0.000395 df H 18.072845 3.588556 17.896677 0.000182 0.000007 -0.000193 df H 22.290104 14.946552 22.197501 -0.000109 -0.000093 0.000357 df H 21.019394 13.328539 24.893952 0.000283 0.000048 0.000055 df H 19.946282 16.452963 24.108790 -0.000059 -0.000185 -0.000406 df binding energy -20.8276728Ha -566.75005eV -13069.823kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3458784Ha Electrostatic = -1.7403857Ha Exchange-correlation = 7.3437337Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3910647Ha ===================== Total DFT-D energy = -18979.0100829Ha Total Energy Binding E Time Iter Ef -18979.010083Ha -20.8276728Ha 153.3m 15 Df binding energy extrapolated to T=0K -20.8276728 Ha -566.75005 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 164 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.876107 11.183374 9.357390 2 S 7.632588 11.826834 11.349362 3 Au 8.378973 9.853617 4.649023 4 S 7.074778 10.193794 2.615091 5 Au 9.549101 12.853309 7.026291 6 Au 11.556174 14.101996 8.602321 7 Au 7.246660 13.401644 5.439661 8 Au 7.764719 8.160323 6.975199 9 Au 5.684730 9.316365 8.556049 10 Au 8.472757 5.908573 5.381776 11 Au 12.358832 11.914084 7.046387 12 Au 14.497736 10.731086 8.268405 13 Au 11.659966 14.242807 5.787295 14 Au 14.341244 10.701265 5.457695 15 Au 7.181935 11.088180 6.999165 16 S 4.732732 8.267365 10.491553 17 S 15.497188 10.069532 3.453345 18 Au 12.704988 8.968971 7.029534 19 Au 11.584081 10.337495 9.381270 20 S 12.715910 11.063368 11.412409 21 Au 10.691409 11.506190 4.687623 22 S 11.644589 12.511364 2.693096 23 Au 12.761091 6.585775 8.588830 24 S 11.331282 16.474620 4.865708 25 S 11.158847 15.358677 10.611140 26 Au 10.488936 7.003236 6.997181 27 S 14.019664 6.321207 10.611282 28 Au 12.867493 6.467315 5.773349 29 S 14.973900 5.633212 4.885956 30 S 16.618175 9.947325 9.172970 31 Au 8.407157 5.707958 8.198020 32 S 6.677375 4.243031 9.078291 33 S 7.339847 5.245023 3.368570 34 S 7.256229 14.674982 3.405669 35 Au 9.488907 8.420157 9.349700 36 S 9.519768 7.049066 11.362034 37 Au 10.966342 8.689242 4.646543 38 S 11.364374 7.372204 2.630123 39 Au 7.107259 13.516925 8.256572 40 Au 5.529606 9.322546 5.736981 41 S 3.773028 7.899795 4.857880 42 S 6.701335 15.722756 9.193669 43 Au 5.706271 6.265085 9.772178 44 Au 5.560559 6.572797 4.115942 45 Au 8.929130 15.541305 9.911307 46 Au 9.286671 15.588586 4.134040 47 Au 15.308552 8.149402 9.919266 48 Au 15.234601 7.849263 4.164764 49 Au 11.022758 5.339646 3.775221 50 S 10.623158 3.208299 4.717799 51 Au 11.059415 3.464081 7.011585 52 Au 10.500170 5.223303 10.239558 53 S 11.549397 3.322217 9.303317 54 Au 13.598128 13.211377 3.810743 55 S 15.623479 13.934706 4.782062 56 Au 15.121055 14.161985 7.067573 57 Au 13.833945 12.798096 10.284342 58 S 14.940781 14.664469 9.353851 59 Au 5.470628 11.504403 3.741984 60 S 3.809252 12.883215 4.693853 61 Au 3.791061 12.333766 6.976006 62 Au 5.568124 11.900962 10.209848 63 S 3.406843 11.953011 9.261591 64 Au 10.008206 9.993217 7.009884 65 C 3.045383 8.601868 3.321664 66 C 6.849300 3.491277 3.613581 67 C 2.933363 8.140769 10.143474 68 C 7.223020 3.434809 10.636597 69 C 2.630759 13.525272 9.809743 70 C 2.195261 12.256427 4.081121 71 C 8.046807 11.429855 1.666912 72 C 7.528959 10.260262 12.302874 73 C 5.699220 15.634088 10.732838 74 C 11.942424 17.001003 10.352037 75 C 12.313018 16.741716 3.332353 76 C 5.962324 15.965535 3.566370 77 C 12.188564 11.060828 1.710117 78 C 15.851886 15.674959 4.238743 79 C 16.680901 14.601432 9.937626 80 C 11.417594 11.957303 12.360426 81 C 17.085605 10.877112 10.688381 82 C 15.048786 4.819713 10.356279 83 C 14.720862 4.660742 3.344026 84 C 17.257826 10.514245 3.730101 85 C 9.821712 7.570098 1.648399 86 C 11.979683 2.116120 4.141566 87 C 10.585648 1.863139 9.857735 88 C 10.900131 7.747566 12.353389 89 H 2.772606 7.772877 2.657402 90 H 3.742973 9.282078 2.819878 91 H 2.139851 9.145601 3.615652 92 H 6.409443 3.328273 4.603169 93 H 7.758847 2.886530 3.506900 94 H 6.125570 3.232437 2.829618 95 H 2.487950 7.471998 10.891717 96 H 2.751027 7.756030 9.134876 97 H 2.517101 9.151269 10.242277 98 H 7.603012 2.441395 10.368933 99 H 6.360164 3.324920 11.305305 100 H 8.012277 4.013294 11.129173 101 H 2.597716 13.527168 10.905682 102 H 1.611923 13.547759 9.403289 103 H 3.195607 14.387675 9.444913 104 H 2.007701 11.241375 4.442010 105 H 2.224435 12.271192 2.984950 106 H 1.412427 12.936228 4.441468 107 H 7.380176 11.913980 0.943375 108 H 8.838653 10.886626 1.135812 109 H 8.494731 12.184607 2.320103 110 H 8.519489 10.074182 12.735431 111 H 7.243818 9.416995 11.666303 112 H 6.789121 10.396975 13.101105 113 H 5.800880 14.662006 11.228385 114 H 4.650387 15.793183 10.451049 115 H 6.022606 16.437775 11.405557 116 H 11.651383 17.433828 9.389855 117 H 13.028847 16.848992 10.383473 118 H 11.625854 17.658635 11.171956 119 H 11.734179 17.376410 2.650119 120 H 12.568115 15.792197 2.847300 121 H 13.229939 17.269553 3.623761 122 H 4.991329 15.463022 3.467737 123 H 6.101993 16.678018 2.743616 124 H 6.020480 16.482351 4.529762 125 H 12.757488 11.427524 0.845255 126 H 11.280717 10.544268 1.373386 127 H 12.804035 10.369284 2.296829 128 H 15.885646 15.683546 3.142247 129 H 16.806380 16.027635 4.650611 130 H 15.031626 16.302650 4.598999 131 H 17.190806 15.493348 9.551675 132 H 17.179586 13.698271 9.575049 133 H 16.672152 14.618625 11.034430 134 H 10.790819 11.204622 12.854989 135 H 10.794320 12.577386 11.709248 136 H 11.911917 12.583567 13.113442 137 H 17.819411 11.635911 10.386489 138 H 17.554466 10.188611 11.402182 139 H 16.214782 11.360599 11.147655 140 H 15.557692 4.843280 9.387388 141 H 14.372598 3.957171 10.402723 142 H 15.782417 4.773741 11.171031 143 H 14.674619 3.602995 3.633167 144 H 15.585437 4.820639 2.688793 145 H 13.795751 4.954072 2.833969 146 H 17.329753 11.606953 3.662434 147 H 17.852232 10.045798 2.935311 148 H 17.607025 10.177352 4.711520 149 H 9.766538 6.754408 0.916496 150 H 9.889358 8.534821 1.129746 151 H 8.932884 7.560755 2.286209 152 H 11.960873 2.103709 3.044710 153 H 11.787925 1.107875 4.531429 154 H 12.947069 2.476261 4.502428 155 H 10.578487 1.855106 10.954292 156 H 11.096542 0.967403 9.484172 157 H 9.563738 1.898982 9.470514 158 H 11.795415 7.909375 11.746412 159 H 11.122984 7.053159 13.173312 160 H 10.555118 8.706533 12.757822 ---------------------------------------------------------------------- Energy is -20.827672812 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.255 4.544 Dihedral: 7 39 9 40 -6.463 -5.496 Dihedral: 40 9 31 10 5.959 5.258 Dihedral: 10 31 23 28 -6.527 -5.341 Dihedral: 28 23 12 14 5.635 4.829 Dihedral: 14 12 6 13 -6.281 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 164 -18979.0100829 -0.0000607 0.001088 0.016710 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619054Ha -20.4366442Ha 1.44E-02 153.4m 1 Ef -18978.612287Ha -20.4298774Ha 1.13E-02 153.4m 2 Ef -18978.619976Ha -20.4375664Ha 2.49E-03 153.4m 3 Ef -18978.619258Ha -20.4368477Ha 1.22E-03 153.5m 4 Ef -18978.619145Ha -20.4367354Ha 8.37E-04 153.5m 5 Ef -18978.619104Ha -20.4366940Ha 5.69E-04 153.6m 6 Ef -18978.619098Ha -20.4366879Ha 9.09E-05 153.6m 7 Ef -18978.619119Ha -20.4367085Ha 3.76E-05 153.7m 8 Ef -18978.619123Ha -20.4367126Ha 1.87E-05 153.7m 9 Ef -18978.619124Ha -20.4367141Ha 1.05E-05 153.8m 10 Ef -18978.619125Ha -20.4367150Ha 5.88E-06 153.8m 11 Ef -18978.619126Ha -20.4367160Ha 2.49E-06 153.9m 12 Ef -18978.619127Ha -20.4367165Ha 1.11E-06 153.9m 13 Ef -18978.619127Ha -20.4367167Ha 6.59E-07 154.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16845Ha -4.584eV Energy of Lowest Unoccupied Molecular Orbital: -0.11449Ha -3.115eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.769613 21.138337 17.681231 -0.000314 -0.000086 0.000121 df S 14.423127 22.347445 21.452057 -0.000092 0.000242 0.000054 df Au 15.836428 18.624568 8.783251 -0.000299 0.000018 0.000290 df S 13.369206 19.265342 4.941271 -0.000274 0.000137 -0.000221 df Au 18.045111 24.293774 13.276262 0.000293 -0.000373 -0.000323 df Au 21.839371 26.648606 16.258636 0.002678 0.004326 0.000646 df Au 13.693326 25.325107 10.278885 -0.003924 0.002877 -0.000932 df Au 14.674384 15.419165 13.182685 0.000030 -0.000231 -0.000115 df Au 10.744222 17.603959 16.162387 -0.005634 0.000028 0.000930 df Au 16.012077 11.163662 10.168677 -0.000858 -0.005921 -0.001408 df Au 23.360093 22.517382 13.317260 0.000211 -0.000053 0.000088 df Au 27.397379 20.275201 15.628279 -0.004954 -0.001403 0.000352 df Au 22.039209 26.918070 10.937581 -0.002264 -0.004548 -0.000601 df Au 27.098624 20.228346 10.314280 0.005924 0.001795 -0.001318 df Au 13.569227 20.953809 13.222018 -0.000467 0.000351 -0.000370 df S 8.935808 15.626790 19.820494 -0.000391 -0.000117 -0.000160 df S 29.289928 19.034807 6.529477 0.000362 0.000348 0.000044 df Au 24.010497 16.949793 13.282294 0.000289 0.000035 0.000166 df Au 21.887090 19.538916 17.727951 0.000160 -0.000023 -0.000013 df S 24.027296 20.914347 21.566328 0.000451 0.000710 -0.000327 df Au 20.205869 21.746768 8.860437 0.000095 0.000682 0.000086 df S 22.005645 23.638551 5.084658 -0.000117 -0.000315 0.000251 df Au 24.118582 12.443655 16.224500 0.003460 -0.005481 0.000637 df S 21.410888 31.131686 9.187665 0.000380 -0.000121 0.000023 df S 21.089550 29.027954 20.052796 0.000080 0.000714 -0.000066 df Au 19.821154 13.227979 13.223503 0.000236 -0.000852 0.000295 df S 26.493400 11.939613 20.049170 0.000462 -0.000108 -0.000182 df Au 24.316405 12.224636 10.906524 -0.003598 0.004470 -0.000449 df S 28.297209 10.649238 9.223962 -0.000073 -0.000137 -0.000012 df S 31.403463 18.794652 17.339991 0.000149 0.000162 -0.000292 df Au 15.886094 10.784337 15.491884 0.001566 0.004857 0.000290 df S 12.616229 8.020020 17.165222 0.000228 -0.000596 -0.000041 df S 13.868936 9.906486 6.366517 -0.000092 -0.000167 -0.000055 df S 13.707793 27.735913 6.438797 -0.000686 0.000482 0.000254 df Au 17.929698 15.913857 17.669206 -0.000442 0.000121 0.000449 df S 17.996692 13.321602 21.471044 0.000132 0.000391 -0.000013 df Au 20.722381 16.419624 8.782096 -0.000168 0.000361 -0.000215 df S 21.470999 13.930564 4.972035 0.000035 0.000058 0.000059 df Au 13.426705 25.539694 15.606151 0.003543 -0.003117 0.000863 df Au 10.454368 17.614974 10.833576 0.005213 0.000411 -0.000651 df S 7.131290 14.928723 9.174963 -0.000418 0.000236 -0.000163 df S 12.666015 29.707828 17.381397 -0.000187 -0.000187 -0.000315 df Au 10.780792 11.840269 18.469317 -0.000091 0.000225 -0.000227 df Au 10.507209 12.416828 7.779200 0.000241 0.000142 0.000280 df Au 16.875820 29.368364 18.731931 -0.000091 0.000048 -0.000160 df Au 17.545599 29.460532 7.811408 0.000113 0.000051 0.000200 df Au 28.928874 15.396696 18.746347 -0.000329 0.000057 0.000301 df Au 28.790475 14.839195 7.867550 -0.000011 -0.000340 0.000231 df Au 20.829660 10.089259 7.136265 0.000321 0.000632 0.000327 df S 20.080492 6.060842 8.916723 0.000662 -0.000262 0.000004 df Au 20.901076 6.542370 13.251905 -0.000111 0.000115 0.000011 df Au 19.842714 9.868690 19.350441 -0.000183 -0.000010 -0.000128 df S 21.820411 6.274497 17.583899 -0.000029 -0.000287 -0.000202 df Au 25.694053 24.965681 7.195035 0.000128 0.000142 0.000290 df S 29.518766 26.337788 9.031640 0.000136 0.000225 -0.000538 df Au 28.576507 26.763904 13.353272 -0.000285 -0.000052 0.000129 df Au 26.144446 24.188759 19.433686 -0.000390 -0.000752 0.000305 df S 28.242563 27.710597 17.676449 -0.000072 0.000042 0.000127 df Au 10.337728 21.739795 7.070067 -0.000194 0.000025 -0.000199 df S 7.193711 24.342435 8.870032 0.000228 0.000132 0.000074 df Au 7.167974 23.309272 13.184343 0.000339 -0.000168 0.000224 df Au 10.522347 22.489301 19.299301 -0.000230 -0.000111 -0.000040 df S 6.439610 22.594510 17.504170 -0.000055 -0.000277 0.000286 df Au 18.911390 18.887614 13.248520 0.000180 0.000240 -0.000064 df C 5.761885 16.255933 6.271025 0.000063 0.000057 0.000008 df C 12.944554 6.593770 6.834932 0.000003 0.000794 -0.000060 df C 5.538130 15.384857 19.159192 0.000754 -0.000148 0.000147 df C 13.651654 6.495012 20.109579 -0.000132 0.000325 -0.000521 df C 4.979411 25.568951 18.538423 0.000101 -0.000510 -0.000086 df C 4.146292 23.152453 7.713114 0.000337 0.000406 0.000211 df C 15.208756 21.601802 3.152204 -0.000041 0.000255 0.000305 df C 14.227120 19.383595 23.247324 -0.000013 -0.000323 -0.000070 df C 10.773975 29.536972 20.291683 0.000258 -0.000069 -0.000327 df C 22.569203 32.129062 19.558176 -0.000359 -0.000526 0.000265 df C 23.268236 31.631885 6.290426 -0.000073 -0.000083 0.000148 df C 11.264014 30.173420 6.745408 0.000675 -0.000695 0.000023 df C 23.035476 20.897326 3.231838 -0.000217 0.000916 0.001452 df C 29.945039 29.625094 8.010367 -0.000084 -0.000990 0.000153 df C 31.530357 27.585405 18.780051 -0.000350 0.000261 -0.000075 df C 21.570843 22.600397 23.352133 -0.000038 0.000568 0.000093 df C 32.279217 20.554296 20.206194 -0.000191 -0.000322 -0.000445 df C 28.438223 9.103859 19.566924 -0.000013 -0.000095 -0.000016 df C 27.814812 8.815696 6.310297 -0.000104 -0.000076 0.000066 df C 32.616542 19.871169 7.055012 -0.000921 -0.000433 -0.000067 df C 18.555424 14.304545 3.118695 -0.000426 -0.000394 -0.000298 df C 22.647472 4.000586 7.827965 -0.000731 0.000281 0.000072 df C 19.992240 3.518974 18.628577 0.000214 0.000352 0.000024 df C 20.605542 14.641639 23.342271 0.000271 -0.000049 0.000255 df H 5.250458 14.688923 5.014391 0.000303 -0.000123 0.000408 df H 7.082462 17.541742 5.325961 -0.000220 0.000230 -0.000045 df H 4.049587 17.284419 6.823294 0.000113 -0.000187 0.000281 df H 12.110063 6.288054 8.704481 -0.000016 -0.000433 0.000128 df H 14.664375 5.450454 6.635932 0.000307 -0.000307 -0.000299 df H 11.579110 6.101180 5.351520 -0.000365 -0.000174 -0.000452 df H 4.696133 14.123244 20.576237 -0.000445 -0.000286 0.000484 df H 5.193505 14.653501 17.254158 0.000152 -0.000142 -0.000070 df H 4.748093 17.294341 19.343785 -0.000106 0.000425 0.000316 df H 14.366365 4.615719 19.606597 -0.000052 0.000016 -0.000034 df H 12.022131 6.289950 21.375139 0.000352 -0.000198 0.000242 df H 15.145476 7.587990 21.037085 -0.000132 -0.000093 -0.000212 df H 4.916388 25.575583 20.609890 0.000027 0.000184 -0.000043 df H 3.054293 25.614608 17.768972 0.000019 -0.000123 -0.000061 df H 6.048996 27.198560 17.850040 -0.000267 0.000122 -0.000055 df H 3.793461 21.234348 8.397148 0.000092 -0.000073 0.000110 df H 4.200487 23.176068 5.641043 0.000192 0.000069 -0.000138 df H 2.664483 24.435182 8.393249 -0.000474 0.000284 -0.000105 df H 13.950712 22.516585 1.783789 0.000054 0.000001 0.000577 df H 16.705287 20.574038 2.150090 -0.000048 0.000299 -0.000284 df H 16.055883 23.025742 4.388293 0.000032 -0.000050 -0.000288 df H 16.099426 19.028621 24.064261 0.000131 -0.000218 -0.000173 df H 13.686572 17.793736 22.039599 0.000143 -0.000020 -0.000374 df H 12.828611 19.639429 24.756649 -0.000335 0.000415 -0.000180 df H 10.963876 27.697609 21.224069 -0.000660 0.000292 0.000151 df H 8.793141 29.843325 19.759998 -0.000076 -0.000247 0.000086 df H 11.387897 31.053206 21.564261 0.000038 -0.000059 0.000026 df H 22.013296 32.946805 17.740580 -0.000138 0.000054 0.000076 df H 24.623671 31.841200 19.612416 0.000605 0.000013 0.000203 df H 21.976706 33.373922 21.110068 0.000041 0.000734 0.000469 df H 22.175553 32.827177 4.996843 0.000327 0.000165 -0.000084 df H 23.751332 29.836157 5.377865 0.000167 0.000160 -0.000108 df H 24.999338 32.631021 6.841293 -0.000074 0.000266 -0.000021 df H 9.427182 29.224674 6.561609 -0.000517 -0.000012 -0.000476 df H 11.525832 31.518760 5.187869 -0.000044 -0.000124 -0.000448 df H 11.374064 31.152820 8.565502 -0.000251 0.000364 -0.000078 df H 24.111417 21.589283 1.596755 0.000247 0.000291 -0.000743 df H 21.322999 19.918712 2.590662 -0.000495 -0.000225 0.000057 df H 24.199108 19.591581 4.341009 0.000722 -0.000972 0.000081 df H 30.010597 29.646144 5.937613 -0.000278 -0.000371 -0.000483 df H 31.747887 30.294405 8.791649 0.000673 0.000095 0.000391 df H 28.392702 30.810848 8.689796 -0.000391 0.000080 0.000378 df H 32.497173 29.270018 18.051699 0.000059 0.000472 -0.000181 df H 32.470851 25.876652 18.095272 -0.000110 -0.000048 -0.000354 df H 31.512036 27.616211 20.853151 -0.000165 -0.000066 0.000349 df H 20.386024 21.175901 24.282118 -0.000203 0.000514 0.000046 df H 20.394522 23.771165 22.120337 0.000046 -0.000419 0.000422 df H 22.499006 23.781959 24.779355 -0.000041 -0.000024 -0.000184 df H 33.667372 21.986641 19.637942 0.000300 -0.000230 0.000107 df H 33.159768 19.253041 21.557822 0.000136 0.000361 0.000171 df H 30.628879 21.468070 21.063550 0.000203 0.000156 -0.000002 df H 29.397040 9.149432 17.734166 -0.000075 -0.000004 0.000078 df H 27.160955 7.472917 19.655554 -0.000135 0.000222 0.000050 df H 29.825665 9.020397 21.106463 -0.000045 0.000069 0.000266 df H 27.731433 6.816140 6.854359 0.000207 -0.000339 0.000239 df H 29.445573 9.121662 5.069432 0.000053 0.000030 0.000320 df H 26.062595 9.367531 5.352635 -0.000134 0.000129 -0.000081 df H 32.756760 21.937575 6.929241 0.000189 0.000416 -0.000226 df H 33.740088 18.986370 5.551022 0.000433 0.000091 -0.000532 df H 33.276315 19.230171 8.909429 0.000209 -0.000057 0.000193 df H 18.449963 12.766823 1.732382 -0.000410 -0.000072 0.000001 df H 18.681343 16.128479 2.140683 -0.000011 -0.000226 0.000107 df H 16.876299 14.283662 4.323731 0.000247 0.000193 -0.000409 df H 22.612879 3.975613 5.754889 -0.000240 0.000077 -0.000376 df H 22.287784 2.094970 8.566461 0.000058 -0.000521 0.000071 df H 24.474554 4.684084 8.510566 -0.000313 0.000140 0.000431 df H 19.978176 3.501638 20.700732 0.000182 -0.000155 -0.000029 df H 20.952715 1.824562 17.918804 0.000006 0.000136 0.000266 df H 18.061678 3.592246 17.895543 0.000154 -0.000055 -0.000252 df H 22.294272 14.949502 22.191149 -0.000150 -0.000102 0.000225 df H 21.031412 13.330839 24.892606 0.000382 -0.000033 0.000306 df H 19.951953 16.453714 24.106681 -0.000167 -0.000071 -0.000380 df binding energy -20.8277426Ha -566.75195eV -13069.867kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3668528Ha Electrostatic = -1.7188875Ha Exchange-correlation = 7.3431013Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3910259Ha ===================== Total DFT-D energy = -18979.0101526Ha Total Energy Binding E Time Iter Ef -18979.010153Ha -20.8277426Ha 154.2m 15 Df binding energy extrapolated to T=0K -20.8277426 Ha -566.75195 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 165 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.874097 11.185926 9.356504 2 S 7.632390 11.825759 11.351940 3 Au 8.380277 9.855697 4.647896 4 S 7.074679 10.194780 2.614808 5 Au 9.549062 12.855711 7.025496 6 Au 11.556898 14.101835 8.603700 7 Au 7.246196 13.401469 5.439352 8 Au 7.765350 8.159471 6.975976 9 Au 5.685598 9.315614 8.552767 10 Au 8.473226 5.907556 5.381032 11 Au 12.361629 11.915685 7.047191 12 Au 14.498069 10.729174 8.270129 13 Au 11.662647 14.244429 5.787919 14 Au 14.339974 10.704380 5.458082 15 Au 7.180526 11.088278 6.996791 16 S 4.728626 8.269341 10.488554 17 S 15.499562 10.072786 3.455250 18 Au 12.705808 8.969444 7.028687 19 Au 11.582149 10.339549 9.381228 20 S 12.714697 11.067396 11.412409 21 Au 10.692485 11.507894 4.688741 22 S 11.644886 12.508982 2.690685 23 Au 12.763004 6.584899 8.585636 24 S 11.330154 16.474179 4.861903 25 S 11.160109 15.360932 10.611483 26 Au 10.488903 6.999945 6.997576 27 S 14.019704 6.318171 10.609564 28 Au 12.867687 6.468999 5.771484 29 S 14.974238 5.635334 4.881110 30 S 16.617997 9.945702 9.175928 31 Au 8.406559 5.706825 8.197952 32 S 6.676221 4.244012 9.083444 33 S 7.339125 5.242286 3.369016 34 S 7.253852 14.677213 3.407264 35 Au 9.487988 8.421251 9.350141 36 S 9.523439 7.049488 11.361987 37 Au 10.965812 8.688891 4.647285 38 S 11.361963 7.371737 2.631088 39 Au 7.105107 13.515024 8.258419 40 Au 5.532213 9.321443 5.732882 41 S 3.773716 7.899940 4.855181 42 S 6.702567 15.720705 9.197839 43 Au 5.704950 6.265600 9.773542 44 Au 5.560175 6.570702 4.116575 45 Au 8.930299 15.541069 9.912511 46 Au 9.284731 15.589842 4.133619 47 Au 15.308501 8.147581 9.920139 48 Au 15.235263 7.852564 4.163328 49 Au 11.022581 5.339006 3.776349 50 S 10.626139 3.207259 4.718526 51 Au 11.060373 3.462073 7.012606 52 Au 10.500312 5.222286 10.239813 53 S 11.546864 3.320321 9.304999 54 Au 13.596707 13.211269 3.807449 55 S 15.620658 13.937357 4.779338 56 Au 15.122037 14.162848 7.066247 57 Au 13.835045 12.800140 10.283864 58 S 14.945321 14.663817 9.353974 59 Au 5.470490 11.504204 3.741319 60 S 3.806748 12.881462 4.693819 61 Au 3.793129 12.334735 6.976854 62 Au 5.568186 11.900826 10.212750 63 S 3.407695 11.956500 9.262808 64 Au 10.007477 9.994895 7.010815 65 C 3.049058 8.602269 3.318484 66 C 6.849963 3.489273 3.616890 67 C 2.930652 8.141316 10.138608 68 C 7.224144 3.437012 10.641531 69 C 2.634991 13.530506 9.810111 70 C 2.194123 12.251750 4.081604 71 C 8.048127 11.431182 1.668074 72 C 7.528668 10.257357 12.301954 73 C 5.701342 15.630293 10.737896 74 C 11.943108 17.001967 10.349741 75 C 12.313020 16.738873 3.328750 76 C 5.960660 15.967086 3.569516 77 C 12.189849 11.058389 1.710215 78 C 15.846232 15.676924 4.238903 79 C 16.685146 14.597568 9.937975 80 C 11.414798 11.959615 12.357417 81 C 17.081426 10.876865 10.692657 82 C 15.048860 4.817555 10.354370 83 C 14.718964 4.665065 3.339266 84 C 17.259930 10.515370 3.733352 85 C 9.819108 7.569639 1.650342 86 C 11.984526 2.117019 4.142380 87 C 10.579438 1.862161 9.857818 88 C 10.903983 7.748022 12.352198 89 H 2.778423 7.773043 2.653501 90 H 3.747878 9.282690 2.818377 91 H 2.142949 9.146520 3.610732 92 H 6.408369 3.327495 4.606213 93 H 7.760053 2.884256 3.511584 94 H 6.127401 3.228605 2.831902 95 H 2.485087 7.473699 10.888475 96 H 2.748284 7.754299 9.130507 97 H 2.512583 9.151771 10.236290 98 H 7.602353 2.442533 10.375364 99 H 6.361838 3.328498 11.311236 100 H 8.014641 4.015391 11.132346 101 H 2.601641 13.534016 10.906284 102 H 1.616262 13.554667 9.402935 103 H 3.200991 14.392858 9.445834 104 H 2.007413 11.236733 4.443579 105 H 2.222802 12.264247 2.985112 106 H 1.409984 12.930542 4.441516 107 H 7.382399 11.915264 0.943940 108 H 8.840057 10.887312 1.137779 109 H 8.496407 12.184698 2.322185 110 H 8.519449 10.069513 12.734258 111 H 7.242622 9.416040 11.662854 112 H 6.788608 10.392738 13.100655 113 H 5.801833 14.656943 11.231293 114 H 4.653130 15.792408 10.456541 115 H 6.026216 16.432649 11.411316 116 H 11.648935 17.434698 9.387910 117 H 13.030286 16.849637 10.378444 118 H 11.629572 17.660719 11.170967 119 H 11.734797 17.371394 2.644215 120 H 12.568664 15.788614 2.845844 121 H 13.229080 17.267593 3.620256 122 H 4.988650 15.465031 3.472254 123 H 6.099207 16.679010 2.745302 124 H 6.018895 16.485362 4.532669 125 H 12.759212 11.424557 0.844966 126 H 11.283645 10.540528 1.370919 127 H 12.805617 10.367418 2.297163 128 H 15.880924 15.688064 3.142050 129 H 16.800259 16.031109 4.652340 130 H 15.024771 16.304399 4.598442 131 H 17.196763 15.489026 9.552548 132 H 17.182834 13.693335 9.575606 133 H 16.675451 14.613870 11.035012 134 H 10.787819 11.205804 12.849544 135 H 10.792316 12.579159 11.705578 136 H 11.905961 12.584871 13.112670 137 H 17.816006 11.634830 10.391951 138 H 17.547393 10.188270 11.407908 139 H 16.208105 11.360413 11.146351 140 H 15.556244 4.841671 9.384517 141 H 14.372958 3.954498 10.401271 142 H 15.783062 4.773389 11.169059 143 H 14.674842 3.606946 3.627171 144 H 15.581926 4.826975 2.682628 145 H 13.791731 4.957084 2.832492 146 H 17.334131 11.608865 3.666797 147 H 17.854486 10.047155 2.937474 148 H 17.609068 10.176168 4.714667 149 H 9.763300 6.755912 0.916737 150 H 9.885741 8.534824 1.132801 151 H 8.930553 7.558588 2.288020 152 H 11.966220 2.103804 3.045356 153 H 11.794187 1.108610 4.533176 154 H 12.951376 2.478711 4.503598 155 H 10.571995 1.852987 10.954356 156 H 11.087699 0.965517 9.482223 157 H 9.557828 1.900935 9.469914 158 H 11.797621 7.910936 11.743050 159 H 11.129344 7.054376 13.172600 160 H 10.558119 8.706931 12.756706 ---------------------------------------------------------------------- Energy is -20.827742557 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.252 4.544 Dihedral: 7 39 9 40 -6.445 -5.496 Dihedral: 40 9 31 10 5.952 5.258 Dihedral: 10 31 23 28 -6.467 -5.341 Dihedral: 28 23 12 14 5.652 4.829 Dihedral: 14 12 6 13 -6.290 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 165 -18979.0101526 -0.0000697 0.001452 0.018337 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619097Ha -20.4366868Ha 1.44E-02 154.3m 1 Ef -18978.612365Ha -20.4299551Ha 1.13E-02 154.3m 2 Ef -18978.620037Ha -20.4376272Ha 2.49E-03 154.4m 3 Ef -18978.619333Ha -20.4369229Ha 1.23E-03 154.4m 4 Ef -18978.619220Ha -20.4368101Ha 8.33E-04 154.5m 5 Ef -18978.619180Ha -20.4367699Ha 5.66E-04 154.5m 6 Ef -18978.619175Ha -20.4367647Ha 9.11E-05 154.6m 7 Ef -18978.619195Ha -20.4367853Ha 3.75E-05 154.6m 8 Ef -18978.619199Ha -20.4367892Ha 1.85E-05 154.7m 9 Ef -18978.619201Ha -20.4367906Ha 1.04E-05 154.7m 10 Ef -18978.619202Ha -20.4367918Ha 5.08E-06 154.8m 11 Ef -18978.619203Ha -20.4367927Ha 2.34E-06 154.8m 12 Ef -18978.619203Ha -20.4367933Ha 1.01E-06 154.9m 13 Ef -18978.619203Ha -20.4367934Ha 6.06E-07 154.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16846Ha -4.584eV Energy of Lowest Unoccupied Molecular Orbital: -0.11455Ha -3.117eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.766209 21.142074 17.679261 -0.000249 -0.000071 0.000017 df S 14.423279 22.344088 21.456823 -0.000121 0.000176 0.000151 df Au 15.839586 18.629044 8.781213 -0.000292 0.000164 0.000105 df S 13.370494 19.267478 4.941364 -0.000392 0.000093 -0.000087 df Au 18.044417 24.299846 13.275029 0.000220 -0.000289 -0.000374 df Au 21.840822 26.648577 16.260672 0.002699 0.004313 0.000704 df Au 13.693177 25.325564 10.279508 -0.003866 0.002860 -0.000973 df Au 14.675278 15.417934 13.184642 -0.000089 -0.000270 0.000118 df Au 10.747150 17.601542 16.154524 -0.005296 0.000062 0.000541 df Au 16.012738 11.162838 10.168997 -0.000773 -0.005882 -0.001322 df Au 23.365537 22.521004 13.318513 0.000521 -0.000102 0.000035 df Au 27.396927 20.271255 15.632299 -0.005008 -0.001381 0.000287 df Au 22.043670 26.921162 10.938905 -0.002187 -0.004530 -0.000559 df Au 27.094365 20.233341 10.316708 0.005635 0.001858 -0.001069 df Au 13.567534 20.953276 13.218250 -0.000613 0.000182 -0.000407 df S 8.928150 15.631277 19.814324 -0.000639 -0.000087 0.000120 df S 29.294045 19.041282 6.533844 0.000356 0.000053 0.000034 df Au 24.011634 16.950633 13.280152 0.000506 -0.000077 0.000045 df Au 21.882660 19.543381 17.726935 -0.000034 -0.000034 -0.000068 df S 24.023051 20.921572 21.566606 0.000085 0.000831 0.000195 df Au 20.208051 21.747618 8.862643 -0.000019 0.000659 0.000189 df S 22.006466 23.633854 5.079384 0.000217 -0.000249 0.000226 df Au 24.121855 12.443372 16.217090 0.003381 -0.005386 0.000314 df S 21.408004 31.130871 9.179572 0.000099 -0.000139 -0.000079 df S 21.092291 29.031347 20.053195 0.000022 0.000852 -0.000077 df Au 19.820520 13.222376 13.223712 0.000199 -0.001053 0.000298 df S 26.492672 11.933585 20.045688 0.000608 -0.000356 -0.000036 df Au 24.317063 12.229320 10.902399 -0.003743 0.004605 -0.000278 df S 28.298307 10.653717 9.213791 0.000050 -0.000357 -0.000320 df S 31.402687 18.791737 17.346877 0.000050 -0.000080 -0.000323 df Au 15.883707 10.784348 15.492750 0.001650 0.004998 0.000145 df S 12.613749 8.022805 17.176135 -0.000163 -0.000209 0.000084 df S 13.868116 9.901125 6.367786 -0.000144 -0.000233 -0.000212 df S 13.704029 27.739495 6.441764 -0.000427 0.000499 0.000233 df Au 17.929336 15.915124 17.668563 -0.000501 0.000098 0.000419 df S 18.004584 13.322736 21.470238 0.000396 0.000447 -0.000065 df Au 20.721542 16.416725 8.785014 -0.000104 0.000162 -0.000329 df S 21.465231 13.930157 4.974468 -0.000113 0.000169 0.000098 df Au 13.422593 25.535929 15.609472 0.003436 -0.003137 0.000955 df Au 10.460204 17.612663 10.825247 0.005278 0.000496 -0.000643 df S 7.133465 14.928629 9.169322 -0.000313 0.000166 -0.000400 df S 12.668754 29.704038 17.390750 0.000067 -0.000088 -0.000243 df Au 10.778654 11.841122 18.472371 0.000144 -0.000245 -0.000433 df Au 10.506249 12.412114 7.779952 0.000064 0.000194 0.000399 df Au 16.878249 29.367657 18.735024 -0.000174 0.000068 -0.000238 df Au 17.541609 29.462920 7.810169 0.000056 0.000087 0.000278 df Au 28.929106 15.393283 18.747921 -0.000175 0.000248 0.000224 df Au 28.791740 14.846591 7.864556 0.000015 -0.000048 0.000162 df Au 20.827977 10.086778 7.137098 0.000294 0.000472 0.000345 df S 20.086245 6.058931 8.918319 0.000409 0.000000 0.000143 df Au 20.902760 6.539081 13.254213 -0.000101 0.000090 0.000011 df Au 19.843941 9.866639 19.351875 -0.000120 -0.000132 -0.000135 df S 21.814666 6.270971 17.587712 0.000003 0.000205 -0.000164 df Au 25.691130 24.964970 7.187620 -0.000036 0.000035 0.000092 df S 29.512424 26.343494 9.026597 0.000133 0.000470 -0.000647 df Au 28.578442 26.765155 13.350513 -0.000282 -0.000062 -0.000051 df Au 26.146293 24.194135 19.432757 -0.000230 -0.000437 0.000156 df S 28.252231 27.709143 17.676730 -0.000150 -0.000055 0.000352 df Au 10.338192 21.739553 7.068782 0.000040 -0.000183 -0.000336 df S 7.187984 24.338435 8.869908 -0.000086 0.000200 0.000301 df Au 7.172337 23.311055 13.185627 0.000473 -0.000189 0.000221 df Au 10.522742 22.489011 19.305267 -0.000119 -0.000129 0.000079 df S 6.441351 22.602656 17.506042 -0.000187 -0.000277 0.000130 df Au 18.909315 18.891046 13.250630 0.000024 0.000327 0.000156 df C 5.769486 16.256558 6.264193 0.000154 -0.000059 0.000265 df C 12.945889 6.589037 6.842242 0.000040 0.000839 0.000087 df C 5.532232 15.386133 19.148388 0.000972 -0.000134 -0.000010 df C 13.654529 6.499422 20.120705 0.000060 0.000199 -0.000485 df C 4.987771 25.580860 18.539328 0.000109 -0.000718 -0.000094 df C 4.143325 23.142037 7.713741 0.000434 0.000539 0.000155 df C 15.212255 21.605190 3.154883 -0.000066 0.000452 0.000282 df C 14.226542 19.377090 23.245087 -0.000045 -0.000077 -0.000261 df C 10.778097 29.528852 20.302924 -0.000062 -0.000188 -0.000140 df C 22.570820 32.131228 19.552549 -0.000514 -0.000798 0.000181 df C 23.268195 31.625821 6.282610 0.000179 0.000023 0.000108 df C 11.260352 30.176972 6.752076 0.000860 -0.000840 0.000122 df C 23.038455 20.891162 3.230673 -0.000239 0.000631 0.001551 df C 29.933536 29.630635 8.010740 -0.000167 -0.001521 0.000295 df C 31.539838 27.576810 18.780870 -0.000322 0.000366 -0.000046 df C 21.564172 22.604931 23.345127 0.000271 0.000550 -0.000106 df C 32.270704 20.554342 20.216285 0.000125 0.000128 0.000137 df C 28.438419 9.099814 19.562706 -0.000075 0.000070 0.000069 df C 27.811030 8.824962 6.300056 -0.000083 0.000062 0.000163 df C 32.621576 19.873838 7.062192 -0.001111 -0.000474 -0.000009 df C 18.549761 14.304390 3.123771 -0.000196 -0.000433 -0.000088 df C 22.658903 4.002370 7.829617 -0.000497 0.000187 -0.000097 df C 19.978748 3.516294 18.628674 0.000072 0.000217 0.000277 df C 20.613608 14.642988 23.338995 0.000078 -0.000252 0.000106 df H 5.262155 14.689566 5.005047 0.000342 -0.000292 0.000321 df H 7.092887 17.542776 5.322694 -0.000108 0.000310 -0.000077 df H 4.055933 17.286579 6.812562 -0.000087 0.000035 0.000339 df H 12.107761 6.286739 8.710931 -0.000119 -0.000388 0.000199 df H 14.666458 5.445890 6.645662 0.000401 -0.000358 -0.000412 df H 11.582942 6.094410 5.357016 -0.000343 -0.000119 -0.000506 df H 4.691936 14.126459 20.568509 -0.000383 -0.000288 0.000596 df H 5.187133 14.650295 17.244747 0.000030 -0.000208 -0.000159 df H 4.738626 17.294847 19.330996 -0.000226 0.000522 0.000386 df H 14.364917 4.617604 19.620615 -0.000036 -0.000072 0.000047 df H 12.024979 6.298771 21.387274 0.000222 -0.000228 0.000166 df H 15.151387 7.592194 21.044256 -0.000016 -0.000023 -0.000196 df H 4.924528 25.589904 20.611362 0.000071 0.000293 0.000153 df H 3.062792 25.629844 17.768461 -0.000121 -0.000162 -0.000169 df H 6.060996 27.209370 17.851860 -0.000159 0.000361 -0.000018 df H 3.792929 21.224421 8.400538 0.000059 -0.000065 0.000070 df H 4.196211 23.161119 5.641221 0.000140 -0.000037 -0.000286 df H 2.659697 24.422744 8.393617 -0.000445 0.000253 -0.000021 df H 13.955117 22.520116 1.785677 -0.000017 -0.000068 0.000535 df H 16.708902 20.575929 2.154167 -0.000008 0.000244 -0.000267 df H 16.060632 23.026580 4.393261 0.000142 -0.000088 -0.000200 df H 16.099187 19.018584 24.061586 0.000348 -0.000238 -0.000037 df H 13.683871 17.790648 22.033126 0.000043 -0.000086 -0.000492 df H 12.828193 19.629199 24.755854 -0.000441 0.000395 -0.000063 df H 10.966695 27.686186 21.229884 -0.000553 0.000110 0.000158 df H 8.798656 29.842549 19.772023 0.000064 -0.000110 0.000054 df H 11.396121 31.042358 21.576531 0.000032 0.000010 -0.000104 df H 22.008760 32.948769 17.735950 -0.000264 0.000132 -0.000158 df H 24.626198 31.842762 19.601874 0.000888 -0.000048 0.000269 df H 21.983161 33.376464 21.107170 -0.000020 0.000849 0.000715 df H 22.175389 32.815558 4.984221 0.000318 0.000042 -0.000096 df H 23.752714 29.828299 5.374861 0.000101 0.000250 -0.000102 df H 24.997697 32.626982 6.833394 -0.000117 0.000177 0.000004 df H 9.422150 29.228886 6.571502 -0.000723 -0.000044 -0.000435 df H 11.521218 31.520832 5.192113 0.000049 -0.000024 -0.000694 df H 11.370903 31.158267 8.571862 -0.000373 0.000474 0.000120 df H 24.114447 21.581533 1.595548 0.000056 0.000195 -0.000675 df H 21.329816 19.909869 2.586163 -0.000168 -0.000098 -0.000041 df H 24.201805 19.589882 4.343233 0.000523 -0.000662 -0.000035 df H 30.001091 29.656507 5.937942 -0.000313 -0.000290 -0.000491 df H 31.734845 30.303014 8.794420 0.000823 0.000158 0.000442 df H 28.378606 30.814786 8.688238 -0.000499 0.000199 0.000293 df H 32.509722 29.260284 18.053608 0.000049 0.000544 -0.000210 df H 32.477564 25.865734 18.096620 -0.000021 -0.000209 -0.000341 df H 31.519680 27.606340 20.854110 -0.000200 -0.000104 0.000401 df H 20.379475 21.178207 24.271539 -0.000063 0.000479 0.000020 df H 20.389251 23.775562 22.111923 0.000058 -0.000421 0.000391 df H 22.486891 23.785086 24.776200 -0.000164 -0.000210 -0.000275 df H 33.660423 21.984621 19.649066 0.000139 -0.000332 0.000013 df H 33.144317 19.250878 21.569890 0.000117 0.000195 0.000028 df H 30.614747 21.468425 21.061241 0.000088 0.000084 -0.000301 df H 29.394843 9.145865 17.728140 -0.000096 0.000020 -0.000144 df H 27.161831 7.467605 19.651816 -0.000287 0.000082 -0.000018 df H 29.826832 9.019548 21.102269 0.000046 0.000185 0.000483 df H 27.731487 6.824794 6.841128 0.000141 -0.000200 0.000172 df H 29.438091 9.134572 5.055540 0.000080 0.000029 0.000424 df H 26.054236 9.373406 5.349426 -0.000120 -0.000009 0.000060 df H 32.765519 21.941260 6.938435 0.000248 0.000812 -0.000266 df H 33.743464 18.988045 5.556330 0.000544 -0.000090 -0.000759 df H 33.280682 19.228084 8.916053 0.000309 -0.000197 0.000402 df H 18.443455 12.769739 1.734565 -0.000487 0.000106 0.000033 df H 18.672883 16.128667 2.146098 -0.000030 -0.000311 -0.000001 df H 16.870199 14.279740 4.327978 0.000242 0.000128 -0.000475 df H 22.625461 3.975880 5.756579 -0.000179 0.000036 -0.000377 df H 22.300518 2.097084 8.569595 -0.000003 -0.000504 0.000099 df H 24.484727 4.688854 8.512731 -0.000274 0.000118 0.000406 df H 19.963423 3.497953 20.700941 0.000149 -0.000061 0.000050 df H 20.934378 1.819970 17.914772 0.000053 -0.000094 0.000066 df H 18.048871 3.596093 17.893995 0.000093 -0.000101 -0.000303 df H 22.299557 14.953084 22.183918 -0.000126 -0.000090 0.000056 df H 21.044176 13.333764 24.890405 0.000469 -0.000098 0.000578 df H 19.959071 16.454876 24.104521 -0.000248 0.000057 -0.000301 df binding energy -20.8278318Ha -566.75438eV -13069.923kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3966190Ha Electrostatic = -1.6886444Ha Exchange-correlation = 7.3425477Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3910384Ha ===================== Total DFT-D energy = -18979.0102419Ha Total Energy Binding E Time Iter Ef -18979.010242Ha -20.8278318Ha 155.1m 15 Df binding energy extrapolated to T=0K -20.8278318 Ha -566.75438 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 166 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.872296 11.187904 9.355462 2 S 7.632471 11.823982 11.354462 3 Au 8.381948 9.858066 4.646818 4 S 7.075361 10.195910 2.614857 5 Au 9.548694 12.858925 7.024843 6 Au 11.557666 14.101820 8.604777 7 Au 7.246117 13.401711 5.439681 8 Au 7.765823 8.158819 6.977012 9 Au 5.687147 9.314335 8.548606 10 Au 8.473576 5.907119 5.381202 11 Au 12.364510 11.917602 7.047853 12 Au 14.497829 10.727086 8.272257 13 Au 11.665008 14.246066 5.788619 14 Au 14.337721 10.707023 5.459367 15 Au 7.179630 11.087996 6.994797 16 S 4.724574 8.271715 10.485289 17 S 15.501741 10.076212 3.457561 18 Au 12.706410 8.969889 7.027554 19 Au 11.579805 10.341912 9.380690 20 S 12.712451 11.071219 11.412557 21 Au 10.693640 11.508344 4.689909 22 S 11.645320 12.506497 2.687894 23 Au 12.764736 6.584749 8.581714 24 S 11.328628 16.473747 4.857620 25 S 11.161560 15.362727 10.611694 26 Au 10.488568 6.996980 6.997687 27 S 14.019318 6.314981 10.607721 28 Au 12.868036 6.471478 5.769301 29 S 14.974819 5.637704 4.875728 30 S 16.617586 9.944159 9.179572 31 Au 8.405296 5.706831 8.198410 32 S 6.674908 4.245485 9.089219 33 S 7.338691 5.239450 3.369687 34 S 7.251860 14.679109 3.408835 35 Au 9.487796 8.421921 9.349801 36 S 9.527616 7.050088 11.361561 37 Au 10.965368 8.687357 4.648829 38 S 11.358911 7.371522 2.632375 39 Au 7.102930 13.513032 8.260177 40 Au 5.535302 9.320220 5.728474 41 S 3.774867 7.899890 4.852196 42 S 6.704016 15.718700 9.202789 43 Au 5.703818 6.266052 9.775158 44 Au 5.559668 6.568208 4.116973 45 Au 8.931585 15.540695 9.914148 46 Au 9.282620 15.591106 4.132963 47 Au 15.308624 8.145775 9.920973 48 Au 15.235933 7.856478 4.161744 49 Au 11.021691 5.337693 3.776790 50 S 10.629183 3.206248 4.719371 51 Au 11.061264 3.460333 7.013827 52 Au 10.500961 5.221200 10.240571 53 S 11.543824 3.318455 9.307017 54 Au 13.595161 13.210893 3.803525 55 S 15.617302 13.940377 4.776669 56 Au 15.123060 14.163510 7.064787 57 Au 13.836023 12.802985 10.283372 58 S 14.950437 14.663047 9.354123 59 Au 5.470735 11.504076 3.740639 60 S 3.803718 12.879345 4.693753 61 Au 3.795437 12.335679 6.977533 62 Au 5.568395 11.900672 10.215907 63 S 3.408616 11.960811 9.263799 64 Au 10.006379 9.996711 7.011932 65 C 3.053081 8.602600 3.314868 66 C 6.850670 3.486768 3.620759 67 C 2.927531 8.141991 10.132891 68 C 7.225665 3.439346 10.647418 69 C 2.639415 13.536808 9.810590 70 C 2.192553 12.246239 4.081936 71 C 8.049979 11.432974 1.669492 72 C 7.528362 10.253915 12.300770 73 C 5.703524 15.625996 10.743845 74 C 11.943964 17.003113 10.346763 75 C 12.312999 16.735664 3.324614 76 C 5.958722 15.968966 3.573045 77 C 12.191425 11.055127 1.709598 78 C 15.840145 15.679857 4.239101 79 C 16.690164 14.593019 9.938408 80 C 11.411268 11.962014 12.353709 81 C 17.076921 10.876889 10.697997 82 C 15.048963 4.815414 10.352138 83 C 14.716963 4.669969 3.333846 84 C 17.262595 10.516782 3.737151 85 C 9.816111 7.569557 1.653028 86 C 11.990575 2.117963 4.143255 87 C 10.572298 1.860742 9.857870 88 C 10.908252 7.748735 12.350464 89 H 2.784613 7.773384 2.648557 90 H 3.753394 9.283237 2.816648 91 H 2.146308 9.147664 3.605052 92 H 6.407151 3.326799 4.609626 93 H 7.761156 2.881841 3.516733 94 H 6.129429 3.225023 2.834811 95 H 2.482865 7.475400 10.884386 96 H 2.744913 7.752602 9.125527 97 H 2.507573 9.152039 10.229523 98 H 7.601587 2.443531 10.382782 99 H 6.363345 3.333166 11.317658 100 H 8.017769 4.017616 11.136141 101 H 2.605948 13.541594 10.907063 102 H 1.620760 13.562730 9.402665 103 H 3.207341 14.398578 9.446798 104 H 2.007132 11.231480 4.445373 105 H 2.220539 12.256336 2.985205 106 H 1.407451 12.923959 4.441711 107 H 7.384730 11.917132 0.944940 108 H 8.841970 10.888313 1.139936 109 H 8.498920 12.185141 2.324813 110 H 8.519323 10.064201 12.732843 111 H 7.241193 9.414405 11.659428 112 H 6.788387 10.387325 13.100234 113 H 5.803325 14.650899 11.234371 114 H 4.656048 15.791997 10.462904 115 H 6.030567 16.426908 11.417809 116 H 11.646534 17.435738 9.385460 117 H 13.031623 16.850464 10.372865 118 H 11.632988 17.662064 11.169433 119 H 11.734710 17.365245 2.637536 120 H 12.569395 15.784456 2.844254 121 H 13.228211 17.265455 3.616076 122 H 4.985987 15.467260 3.477489 123 H 6.096766 16.680106 2.747548 124 H 6.017223 16.488245 4.536034 125 H 12.760816 11.420456 0.844327 126 H 11.287252 10.535849 1.368538 127 H 12.807044 10.366519 2.298340 128 H 15.875893 15.693548 3.142224 129 H 16.793357 16.035665 4.653807 130 H 15.017312 16.306483 4.597617 131 H 17.203404 15.483876 9.553558 132 H 17.186387 13.687557 9.576319 133 H 16.679496 14.608646 11.035520 134 H 10.784354 11.207024 12.843945 135 H 10.789527 12.581486 11.701126 136 H 11.899550 12.586526 13.111000 137 H 17.812329 11.633760 10.397838 138 H 17.539217 10.187126 11.414294 139 H 16.200626 11.360601 11.145129 140 H 15.555081 4.839783 9.381328 141 H 14.373422 3.951686 10.399293 142 H 15.783680 4.772939 11.166840 143 H 14.674871 3.611525 3.620169 144 H 15.577967 4.833807 2.675277 145 H 13.787308 4.960193 2.830794 146 H 17.338766 11.610815 3.671662 147 H 17.856272 10.048041 2.940283 148 H 17.611379 10.175064 4.718172 149 H 9.759856 6.757455 0.917892 150 H 9.881264 8.534923 1.135666 151 H 8.927325 7.556513 2.290267 152 H 11.972878 2.103945 3.046250 153 H 11.800926 1.109729 4.534835 154 H 12.956760 2.481235 4.504743 155 H 10.564189 1.851037 10.954466 156 H 11.077996 0.963087 9.480089 157 H 9.551051 1.902971 9.469094 158 H 11.800418 7.912831 11.739224 159 H 11.136099 7.055924 13.171435 160 H 10.561886 8.707545 12.755563 ---------------------------------------------------------------------- Energy is -20.827831829 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.240 4.544 Dihedral: 7 39 9 40 -6.439 -5.496 Dihedral: 40 9 31 10 5.946 5.258 Dihedral: 10 31 23 28 -6.395 -5.341 Dihedral: 28 23 12 14 5.682 4.829 Dihedral: 14 12 6 13 -6.302 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952483 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 166 -18979.0102419 -0.0000893 0.001551 0.019192 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619132Ha -20.4367224Ha 1.44E-02 155.2m 1 Ef -18978.612428Ha -20.4300180Ha 1.13E-02 155.3m 2 Ef -18978.620071Ha -20.4376612Ha 2.48E-03 155.3m 3 Ef -18978.619384Ha -20.4369737Ha 1.22E-03 155.4m 4 Ef -18978.619271Ha -20.4368613Ha 8.21E-04 155.4m 5 Ef -18978.619234Ha -20.4368240Ha 5.63E-04 155.5m 6 Ef -18978.619230Ha -20.4368203Ha 9.13E-05 155.5m 7 Ef -18978.619251Ha -20.4368410Ha 3.75E-05 155.6m 8 Ef -18978.619255Ha -20.4368448Ha 1.85E-05 155.6m 9 Ef -18978.619256Ha -20.4368461Ha 1.04E-05 155.7m 10 Ef -18978.619257Ha -20.4368474Ha 4.77E-06 155.7m 11 Ef -18978.619258Ha -20.4368483Ha 2.24E-06 155.8m 12 Ef -18978.619259Ha -20.4368489Ha 9.68E-07 155.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16848Ha -4.585eV Energy of Lowest Unoccupied Molecular Orbital: -0.11461Ha -3.119eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.764112 21.144721 17.677297 -0.000150 -0.000073 -0.000119 df S 14.424284 22.340794 21.460501 -0.000069 0.000154 0.000210 df Au 15.842693 18.632603 8.779727 -0.000270 0.000301 -0.000042 df S 13.372553 19.268351 4.941993 -0.000403 -0.000036 0.000032 df Au 18.043215 24.306378 13.274384 0.000079 -0.000157 -0.000395 df Au 21.842351 26.649185 16.261683 0.002715 0.004309 0.000714 df Au 13.693921 25.327263 10.281199 -0.003780 0.002855 -0.000914 df Au 14.675703 15.417633 13.186570 -0.000203 -0.000286 0.000345 df Au 10.750847 17.598008 16.146855 -0.004926 0.000054 0.000120 df Au 16.012561 11.163646 10.171077 -0.000650 -0.005751 -0.001087 df Au 23.370279 22.524868 13.319082 0.000820 -0.000139 -0.000025 df Au 27.395429 20.267311 15.636518 -0.005104 -0.001347 0.000182 df Au 22.046170 26.924104 10.940293 -0.002141 -0.004556 -0.000442 df Au 27.089383 20.235723 10.320179 0.005283 0.001880 -0.000725 df Au 13.567108 20.952535 13.215809 -0.000668 0.000001 -0.000376 df S 8.921128 15.635777 19.808546 -0.000598 -0.000061 0.000467 df S 29.298245 19.048441 6.537825 0.000153 -0.000291 -0.000059 df Au 24.011571 16.951563 13.277863 0.000665 -0.000214 -0.000111 df Au 21.878311 19.547276 17.724994 -0.000255 -0.000049 -0.000143 df S 24.018339 20.926457 21.566370 -0.000306 0.000736 0.000741 df Au 20.209418 21.745999 8.864720 -0.000193 0.000538 0.000342 df S 22.006754 23.630159 5.074609 0.000519 -0.000014 0.000310 df Au 24.124388 12.445114 16.210188 0.003287 -0.005230 -0.000033 df S 21.404534 31.130622 9.171620 -0.000202 -0.000113 -0.000169 df S 21.095788 29.033753 20.053390 -0.000122 0.000713 0.000010 df Au 19.819270 13.218094 13.223217 0.000109 -0.001126 0.000240 df S 26.491108 11.927463 20.042946 0.000574 -0.000525 0.000198 df Au 24.318546 12.234761 10.898467 -0.003823 0.004779 -0.000093 df S 28.300102 10.659202 9.204249 0.000182 -0.000497 -0.000471 df S 31.401786 18.789008 17.354329 0.000034 -0.000283 -0.000268 df Au 15.879648 10.786422 15.494594 0.001654 0.005154 -0.000010 df S 12.611137 8.025650 17.186339 -0.000580 0.000208 0.000086 df S 13.868074 9.895481 6.369385 -0.000151 -0.000157 -0.000431 df S 13.700562 27.742542 6.443984 0.000047 0.000324 0.000146 df Au 17.929879 15.915136 17.666105 -0.000520 0.000067 0.000302 df S 18.011334 13.323556 21.468388 0.000532 0.000411 -0.000177 df Au 20.721166 16.411702 8.789680 -0.000021 -0.000091 -0.000342 df S 21.460090 13.930236 4.977593 -0.000226 0.000332 0.000142 df Au 13.419396 25.533306 15.611753 0.003391 -0.003217 0.000937 df Au 10.465990 17.610040 10.817677 0.005352 0.000537 -0.000611 df S 7.136032 14.927662 9.164168 -0.000135 0.000060 -0.000448 df S 12.671671 29.701630 17.400533 0.000260 0.000059 -0.000137 df Au 10.776075 11.842063 18.475523 0.000356 -0.000671 -0.000614 df Au 10.505081 12.406194 7.779880 -0.000123 0.000213 0.000481 df Au 16.881089 29.367728 18.739026 -0.000233 0.000112 -0.000294 df Au 17.537337 29.465813 7.808040 -0.000012 0.000132 0.000337 df Au 28.929868 15.389321 18.749587 0.000036 0.000439 0.000127 df Au 28.793493 14.854720 7.861309 0.000043 0.000237 0.000083 df Au 20.825357 10.083237 7.136732 0.000212 0.000208 0.000314 df S 20.091357 6.056898 8.920025 0.000031 0.000305 0.000306 df Au 20.904182 6.536474 13.256834 -0.000092 0.000073 0.000035 df Au 19.845904 9.864519 19.353856 -0.000003 -0.000221 -0.000098 df S 21.808894 6.267061 17.591829 0.000001 0.000680 -0.000083 df Au 25.688271 24.963632 7.180665 -0.000166 -0.000098 -0.000130 df S 29.505884 26.348423 9.022555 0.000031 0.000406 -0.000613 df Au 28.580288 26.765684 13.348188 -0.000271 -0.000087 -0.000227 df Au 26.147981 24.199774 19.431858 -0.000022 0.000007 -0.000034 df S 28.261739 27.707926 17.676847 -0.000258 -0.000130 0.000497 df Au 10.338935 21.739290 7.068294 0.000197 -0.000310 -0.000427 df S 7.182730 24.334528 8.869894 -0.000329 0.000290 0.000571 df Au 7.176573 23.312315 13.186578 0.000600 -0.000232 0.000197 df Au 10.523474 22.489025 19.310301 -0.000031 -0.000158 0.000200 df S 6.443018 22.611080 17.507502 -0.000271 -0.000297 -0.000076 df Au 18.906621 18.894211 13.252458 -0.000167 0.000369 0.000365 df C 5.777123 16.256734 6.256920 0.000178 -0.000116 0.000425 df C 12.947408 6.582860 6.849855 0.000044 0.000435 0.000140 df C 5.525271 15.387757 19.136950 0.000684 -0.000056 -0.000094 df C 13.657591 6.504385 20.132200 0.000235 -0.000026 -0.000302 df C 4.995822 25.593678 18.540292 0.000042 -0.000620 -0.000065 df C 4.140285 23.131140 7.714534 0.000304 0.000522 0.000031 df C 15.215131 21.608008 3.157501 -0.000039 0.000443 0.000172 df C 14.225773 19.370870 23.242478 -0.000071 0.000136 -0.000344 df C 10.782357 29.520753 20.314301 -0.000367 -0.000228 0.000065 df C 22.573427 32.134409 19.546243 -0.000339 -0.000572 0.000119 df C 23.267885 31.619569 6.274980 0.000384 0.000155 0.000065 df C 11.255449 30.181349 6.758948 0.000577 -0.000611 0.000124 df C 23.041727 20.885248 3.228233 -0.000060 0.000037 0.001033 df C 29.922227 29.637573 8.010962 -0.000116 -0.001348 0.000351 df C 31.549511 27.567854 18.781549 -0.000095 0.000365 0.000026 df C 21.557434 22.608998 23.337567 0.000491 0.000300 -0.000267 df C 32.261802 20.553997 20.226813 0.000440 0.000521 0.000659 df C 28.438694 9.095370 19.558366 -0.000024 0.000191 0.000175 df C 27.807401 8.835198 6.289597 -0.000058 0.000136 0.000218 df C 32.628367 19.877320 7.069785 -0.000703 -0.000261 -0.000004 df C 18.544740 14.304593 3.129528 0.000201 -0.000338 0.000147 df C 22.670930 4.004230 7.831483 -0.000080 -0.000042 -0.000269 df C 19.964934 3.513256 18.628457 -0.000065 0.000006 0.000419 df C 20.621306 14.644298 23.334534 -0.000084 -0.000404 0.000024 df H 5.274321 14.690569 4.994079 0.000360 -0.000425 0.000185 df H 7.103476 17.543591 5.319800 -0.000032 0.000355 -0.000104 df H 4.062255 17.288011 6.801121 -0.000249 0.000234 0.000363 df H 12.104987 6.285064 8.717148 -0.000190 -0.000311 0.000159 df H 14.668618 5.441170 6.656658 0.000293 -0.000230 -0.000492 df H 11.587619 6.087223 5.362970 -0.000181 0.000016 -0.000371 df H 4.688089 14.130423 20.559991 -0.000157 -0.000152 0.000498 df H 5.179821 14.646799 17.235315 -0.000127 -0.000226 -0.000126 df H 4.729271 17.295308 19.316200 -0.000229 0.000359 0.000380 df H 14.364002 4.620258 19.635159 0.000009 -0.000118 0.000116 df H 12.027402 6.309361 21.398814 0.000109 -0.000210 0.000024 df H 15.157606 7.597050 21.051586 0.000133 0.000032 -0.000168 df H 4.933261 25.604100 20.612754 0.000110 0.000352 0.000305 df H 3.070855 25.645630 17.768728 -0.000235 -0.000227 -0.000241 df H 6.073830 27.219301 17.852777 -0.000066 0.000421 0.000026 df H 3.793197 21.214664 8.404848 0.000081 0.000095 -0.000003 df H 4.191871 23.145780 5.641940 0.000088 -0.000122 -0.000315 df H 2.655849 24.410278 8.394288 -0.000301 0.000171 0.000025 df H 13.958193 22.522800 1.787371 -0.000170 -0.000050 0.000414 df H 16.712503 20.578031 2.158843 -0.000019 0.000218 -0.000187 df H 16.064062 23.027886 4.398209 0.000307 -0.000012 -0.000025 df H 16.098226 19.009139 24.058537 0.000387 -0.000217 0.000040 df H 13.681042 17.787469 22.027066 -0.000049 -0.000124 -0.000538 df H 12.828186 19.618596 24.754782 -0.000427 0.000290 -0.000023 df H 10.970620 27.674388 21.235123 -0.000423 -0.000125 0.000169 df H 8.804191 29.841280 19.784174 0.000184 0.000032 0.000005 df H 11.404289 31.031320 21.589023 0.000031 0.000048 -0.000278 df H 22.004913 32.952041 17.731517 -0.000312 0.000180 -0.000221 df H 24.628551 31.844912 19.590263 0.000822 -0.000083 0.000301 df H 21.989572 33.377430 21.103716 -0.000035 0.000704 0.000695 df H 22.174473 32.803299 4.971892 0.000272 -0.000110 -0.000090 df H 23.754313 29.820362 5.372010 0.000084 0.000352 -0.000113 df H 24.996334 32.622168 6.825354 -0.000107 0.000052 0.000028 df H 9.417216 29.232941 6.583476 -0.000669 0.000010 -0.000327 df H 11.515696 31.522965 5.197100 0.000157 -0.000084 -0.000721 df H 11.368247 31.163763 8.578133 -0.000499 0.000496 0.000164 df H 24.118457 21.573818 1.594988 -0.000332 -0.000015 -0.000298 df H 21.337191 19.901933 2.581420 0.000365 0.000155 -0.000004 df H 24.202651 19.590334 4.347453 0.000166 -0.000172 -0.000144 df H 29.991471 29.666820 5.939013 -0.000327 -0.000211 -0.000198 df H 31.721224 30.312778 8.795781 0.000647 0.000121 0.000289 df H 28.364568 30.817997 8.686476 -0.000350 0.000067 0.000087 df H 32.521670 29.250323 18.055809 -0.000047 0.000521 -0.000164 df H 32.483809 25.855007 18.097302 -0.000031 -0.000218 -0.000277 df H 31.527922 27.596454 20.854499 -0.000214 -0.000105 0.000307 df H 20.372498 21.180616 24.260737 0.000111 0.000411 -0.000001 df H 20.384916 23.781478 22.102599 -0.000048 -0.000229 0.000209 df H 22.476533 23.787751 24.772196 -0.000166 -0.000253 -0.000250 df H 33.652577 21.982733 19.660186 -0.000028 -0.000376 -0.000132 df H 33.128257 19.247549 21.581943 0.000081 -0.000048 -0.000094 df H 30.600545 21.468677 21.059890 -0.000038 0.000054 -0.000573 df H 29.392654 9.140739 17.722030 -0.000086 -0.000031 -0.000312 df H 27.163168 7.461844 19.648643 -0.000381 -0.000019 -0.000081 df H 29.828530 9.017869 21.097073 0.000084 0.000256 0.000587 df H 27.731544 6.834515 6.827309 0.000049 -0.000003 0.000071 df H 29.430015 9.148427 5.040379 0.000097 0.000012 0.000479 df H 26.045759 9.379739 5.346372 -0.000089 -0.000188 0.000182 df H 32.774498 21.944710 6.949104 0.000222 0.000835 -0.000249 df H 33.746644 18.990143 5.562388 0.000426 -0.000182 -0.000721 df H 33.285859 19.225922 8.922285 0.000345 -0.000268 0.000393 df H 18.439092 12.772389 1.737388 -0.000543 0.000158 -0.000006 df H 18.663508 16.129255 2.151881 -0.000076 -0.000369 -0.000147 df H 16.863959 14.274566 4.332728 0.000069 0.000051 -0.000435 df H 22.638148 3.975335 5.758855 -0.000091 -0.000023 -0.000247 df H 22.312989 2.100038 8.573082 -0.000103 -0.000328 0.000043 df H 24.495628 4.694017 8.513601 -0.000279 0.000063 0.000289 df H 19.948976 3.494219 20.700941 0.000103 0.000067 0.000154 df H 20.915186 1.814905 17.910125 0.000124 -0.000322 -0.000117 df H 18.035349 3.601107 17.893609 0.000033 -0.000110 -0.000311 df H 22.304698 14.956693 22.175740 -0.000059 -0.000067 -0.000101 df H 21.056284 13.336220 24.886315 0.000518 -0.000093 0.000772 df H 19.966703 16.455501 24.102480 -0.000264 0.000112 -0.000208 df binding energy -20.8279355Ha -566.75720eV -13069.988kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4305652Ha Electrostatic = -1.6545335Ha Exchange-correlation = 7.3423276Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3910866Ha ===================== Total DFT-D energy = -18979.0103455Ha Total Energy Binding E Time Iter Ef -18979.010346Ha -20.8279355Ha 156.0m 14 Df binding energy extrapolated to T=0K -20.8279355 Ha -566.75720 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 167 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.871186 11.189304 9.354423 2 S 7.633002 11.822239 11.356408 3 Au 8.383592 9.859949 4.646031 4 S 7.076450 10.196372 2.615190 5 Au 9.548058 12.862381 7.024502 6 Au 11.558474 14.102141 8.605312 7 Au 7.246511 13.402610 5.440576 8 Au 7.766047 8.158660 6.978032 9 Au 5.689103 9.312465 8.544548 10 Au 8.473482 5.907547 5.382302 11 Au 12.367019 11.919647 7.048155 12 Au 14.497037 10.724999 8.274489 13 Au 11.666331 14.247622 5.789354 14 Au 14.335084 10.708284 5.461203 15 Au 7.179404 11.087604 6.993505 16 S 4.720858 8.274097 10.482231 17 S 15.503964 10.080001 3.459668 18 Au 12.706376 8.970381 7.026343 19 Au 11.577504 10.343973 9.379663 20 S 12.709958 11.073804 11.412431 21 Au 10.694364 11.507487 4.691008 22 S 11.645473 12.504542 2.685367 23 Au 12.766077 6.585671 8.578062 24 S 11.326791 16.473616 4.853412 25 S 11.163410 15.364000 10.611797 26 Au 10.487906 6.994714 6.997425 27 S 14.018491 6.311742 10.606270 28 Au 12.868820 6.474357 5.767220 29 S 14.975769 5.640607 4.870679 30 S 16.617109 9.942715 9.183515 31 Au 8.403148 5.707929 8.199386 32 S 6.673526 4.246991 9.094619 33 S 7.338669 5.236463 3.370533 34 S 7.250025 14.680721 3.410009 35 Au 9.488083 8.421927 9.348500 36 S 9.531188 7.050522 11.360582 37 Au 10.965169 8.684699 4.651298 38 S 11.356190 7.371564 2.634029 39 Au 7.101239 13.511643 8.261384 40 Au 5.538364 9.318832 5.724468 41 S 3.776225 7.899379 4.849469 42 S 6.705560 15.717426 9.207966 43 Au 5.702453 6.266550 9.776826 44 Au 5.559050 6.565075 4.116935 45 Au 8.933088 15.540732 9.916265 46 Au 9.280359 15.592637 4.131837 47 Au 15.309027 8.143678 9.921854 48 Au 15.236860 7.860779 4.160026 49 Au 11.020304 5.335819 3.776596 50 S 10.631888 3.205172 4.720274 51 Au 11.062017 3.458953 7.015215 52 Au 10.502000 5.220079 10.241619 53 S 11.540770 3.316386 9.309195 54 Au 13.593648 13.210185 3.799844 55 S 15.613842 13.942985 4.774531 56 Au 15.124037 14.163790 7.063557 57 Au 13.836916 12.805969 10.282897 58 S 14.955468 14.662403 9.354185 59 Au 5.471129 11.503937 3.740380 60 S 3.800937 12.877278 4.693746 61 Au 3.797679 12.336346 6.978037 62 Au 5.568783 11.900680 10.218571 63 S 3.409498 11.965268 9.264571 64 Au 10.004953 9.998386 7.012899 65 C 3.057122 8.602693 3.311020 66 C 6.851473 3.483499 3.624787 67 C 2.923848 8.142850 10.126838 68 C 7.227286 3.441972 10.653501 69 C 2.643675 13.543591 9.811100 70 C 2.190944 12.240472 4.082355 71 C 8.051500 11.434465 1.670878 72 C 7.527955 10.250623 12.299390 73 C 5.705778 15.621710 10.749865 74 C 11.945343 17.004797 10.343426 75 C 12.312834 16.732355 3.320577 76 C 5.956127 15.971282 3.576681 77 C 12.193157 11.051997 1.708308 78 C 15.834160 15.683528 4.239219 79 C 16.695282 14.588280 9.938768 80 C 11.407703 11.964167 12.349709 81 C 17.072210 10.876707 10.703568 82 C 15.049109 4.813062 10.349842 83 C 14.715043 4.675385 3.328311 84 C 17.266188 10.518625 3.741169 85 C 9.813454 7.569665 1.656075 86 C 11.996939 2.118947 4.144242 87 C 10.564988 1.859135 9.857755 88 C 10.912325 7.749429 12.348104 89 H 2.791050 7.773915 2.642753 90 H 3.758997 9.283669 2.815117 91 H 2.149653 9.148421 3.598998 92 H 6.405683 3.325912 4.612916 93 H 7.762298 2.879343 3.522552 94 H 6.131904 3.221220 2.837962 95 H 2.480830 7.477498 10.879879 96 H 2.741043 7.750752 9.120536 97 H 2.502622 9.152283 10.221693 98 H 7.601103 2.444935 10.390479 99 H 6.364627 3.338770 11.323764 100 H 8.021060 4.020186 11.140020 101 H 2.610569 13.549106 10.907800 102 H 1.625026 13.571083 9.402806 103 H 3.214132 14.403834 9.447283 104 H 2.007273 11.226317 4.447654 105 H 2.218242 12.248219 2.985586 106 H 1.405415 12.917363 4.442066 107 H 7.386358 11.918553 0.945836 108 H 8.843876 10.889425 1.142411 109 H 8.500736 12.185833 2.327432 110 H 8.518814 10.059203 12.731230 111 H 7.239696 9.412723 11.656221 112 H 6.788383 10.381714 13.099667 113 H 5.805402 14.644655 11.237143 114 H 4.658977 15.791325 10.469334 115 H 6.034890 16.421067 11.424419 116 H 11.644498 17.437469 9.383115 117 H 13.032868 16.851602 10.366721 118 H 11.636380 17.662575 11.167606 119 H 11.734226 17.358758 2.631012 120 H 12.570241 15.780256 2.842745 121 H 13.227490 17.262908 3.611822 122 H 4.983376 15.469406 3.483826 123 H 6.093844 16.681235 2.750187 124 H 6.015817 16.491153 4.539352 125 H 12.762938 11.416373 0.844031 126 H 11.291155 10.531649 1.366029 127 H 12.807491 10.366758 2.300573 128 H 15.870803 15.699005 3.142790 129 H 16.786149 16.040831 4.654527 130 H 15.009883 16.308182 4.596685 131 H 17.209727 15.478604 9.554722 132 H 17.189691 13.681880 9.576680 133 H 16.683858 14.603415 11.035726 134 H 10.780662 11.208300 12.838229 135 H 10.787233 12.584616 11.696192 136 H 11.894069 12.587936 13.108882 137 H 17.808177 11.632761 10.403723 138 H 17.530719 10.185364 11.420672 139 H 16.193111 11.360735 11.144414 140 H 15.553923 4.837071 9.378094 141 H 14.374129 3.948638 10.397614 142 H 15.784578 4.772051 11.164090 143 H 14.674901 3.616669 3.612856 144 H 15.573693 4.841139 2.667254 145 H 13.782822 4.963544 2.829178 146 H 17.343517 11.612640 3.677308 147 H 17.857955 10.049151 2.943489 148 H 17.614118 10.173920 4.721470 149 H 9.757547 6.758857 0.919386 150 H 9.876303 8.535234 1.138727 151 H 8.924023 7.553775 2.292781 152 H 11.979592 2.103657 3.047455 153 H 11.807525 1.111292 4.536680 154 H 12.962528 2.483967 4.505203 155 H 10.556543 1.849061 10.954466 156 H 11.067840 0.960406 9.477630 157 H 9.543896 1.905624 9.468890 158 H 11.803138 7.914741 11.734896 159 H 11.142505 7.057224 13.169271 160 H 10.565924 8.707876 12.754483 ---------------------------------------------------------------------- Energy is -20.827935477 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.223 4.544 Dihedral: 7 39 9 40 -6.446 -5.496 Dihedral: 40 9 31 10 5.948 5.258 Dihedral: 10 31 23 28 -6.333 -5.341 Dihedral: 28 23 12 14 5.718 4.829 Dihedral: 14 12 6 13 -6.310 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952483 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 167 -18979.0103455 -0.0001036 0.001348 0.020281 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619154Ha -20.4367442Ha 1.44E-02 156.1m 1 Ef -18978.612477Ha -20.4300667Ha 1.13E-02 156.2m 2 Ef -18978.620097Ha -20.4376867Ha 2.47E-03 156.2m 3 Ef -18978.619423Ha -20.4370131Ha 1.21E-03 156.3m 4 Ef -18978.619311Ha -20.4369010Ha 8.12E-04 156.3m 5 Ef -18978.619276Ha -20.4368664Ha 5.66E-04 156.4m 6 Ef -18978.619273Ha -20.4368634Ha 9.14E-05 156.4m 7 Ef -18978.619294Ha -20.4368841Ha 3.76E-05 156.5m 8 Ef -18978.619298Ha -20.4368878Ha 1.85E-05 156.5m 9 Ef -18978.619299Ha -20.4368890Ha 1.04E-05 156.6m 10 Ef -18978.619300Ha -20.4368904Ha 4.84E-06 156.6m 11 Ef -18978.619301Ha -20.4368913Ha 2.28E-06 156.7m 12 Ef -18978.619302Ha -20.4368918Ha 9.85E-07 156.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16850Ha -4.585eV Energy of Lowest Unoccupied Molecular Orbital: -0.11466Ha -3.120eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.762988 21.145274 17.675496 -0.000059 -0.000089 -0.000235 df S 14.425999 22.336730 21.462534 0.000056 0.000188 0.000198 df Au 15.845007 18.635023 8.779361 -0.000214 0.000393 -0.000093 df S 13.375664 19.268863 4.942645 -0.000258 -0.000200 0.000075 df Au 18.042118 24.311819 13.274577 -0.000081 -0.000017 -0.000379 df Au 21.843978 26.650260 16.261223 0.002722 0.004286 0.000666 df Au 13.695304 25.329992 10.283995 -0.003684 0.002828 -0.000756 df Au 14.675841 15.418004 13.187460 -0.000281 -0.000266 0.000477 df Au 10.754061 17.594202 16.140718 -0.004648 -0.000020 -0.000154 df Au 16.011591 11.165599 10.174282 -0.000527 -0.005547 -0.000798 df Au 23.373289 22.528156 13.318646 0.000999 -0.000142 -0.000077 df Au 27.393264 20.263877 15.640626 -0.005197 -0.001303 0.000093 df Au 22.046518 26.926620 10.941094 -0.002122 -0.004600 -0.000284 df Au 27.085788 20.235081 10.323998 0.004973 0.001853 -0.000422 df Au 13.567779 20.952263 13.214813 -0.000604 -0.000096 -0.000301 df S 8.914751 15.639682 19.802876 -0.000274 -0.000063 0.000718 df S 29.303629 19.056844 6.540959 -0.000127 -0.000514 -0.000193 df Au 24.010079 16.952485 13.275983 0.000711 -0.000316 -0.000256 df Au 21.874727 19.550607 17.722414 -0.000433 -0.000047 -0.000190 df S 24.012908 20.929059 21.565116 -0.000533 0.000427 0.001030 df Au 20.210465 21.742251 8.866161 -0.000349 0.000345 0.000482 df S 22.006395 23.627018 5.071221 0.000680 0.000240 0.000422 df Au 24.125950 12.448079 16.205432 0.003239 -0.005062 -0.000248 df S 21.401677 31.130807 9.164009 -0.000385 -0.000031 -0.000218 df S 21.100791 29.035754 20.052903 -0.000280 0.000372 0.000170 df Au 19.817969 13.215325 13.222118 -0.000012 -0.001048 0.000134 df S 26.488803 11.921147 20.041058 0.000355 -0.000510 0.000409 df Au 24.321083 12.239346 10.895095 -0.003776 0.004896 0.000003 df S 28.302167 10.665595 9.195752 0.000270 -0.000477 -0.000373 df S 31.400598 18.786746 17.362463 0.000147 -0.000324 -0.000102 df Au 15.874902 10.789024 15.497340 0.001556 0.005224 -0.000103 df S 12.609586 8.027410 17.194904 -0.000826 0.000432 -0.000041 df S 13.869069 9.888551 6.371578 -0.000120 0.000007 -0.000611 df S 13.696140 27.745363 6.445735 0.000507 0.000050 0.000021 df Au 17.931924 15.913795 17.662289 -0.000480 0.000051 0.000132 df S 18.016797 13.324132 21.466380 0.000473 0.000264 -0.000313 df Au 20.720154 16.405894 8.795368 0.000020 -0.000287 -0.000210 df S 21.455291 13.930713 4.980546 -0.000242 0.000476 0.000195 df Au 13.417733 25.532371 15.613087 0.003394 -0.003331 0.000814 df Au 10.470657 17.607481 10.811719 0.005397 0.000527 -0.000590 df S 7.138834 14.925879 9.159402 0.000031 -0.000037 -0.000255 df S 12.674156 29.700515 17.410367 0.000274 0.000205 -0.000014 df Au 10.772880 11.843787 18.477786 0.000438 -0.000821 -0.000672 df Au 10.504694 12.399181 7.778712 -0.000232 0.000175 0.000483 df Au 16.884672 29.368648 18.743558 -0.000237 0.000168 -0.000303 df Au 17.533008 29.468849 7.805111 -0.000070 0.000177 0.000356 df Au 28.930377 15.384364 18.751632 0.000205 0.000518 0.000062 df Au 28.795902 14.862948 7.857970 0.000051 0.000371 0.000030 df Au 20.822604 10.079644 7.135686 0.000115 -0.000052 0.000248 df S 20.096050 6.054507 8.921247 -0.000283 0.000478 0.000388 df Au 20.905163 6.534543 13.259421 -0.000081 0.000083 0.000085 df Au 19.848260 9.862555 19.356023 0.000106 -0.000210 -0.000021 df S 21.803453 6.261673 17.595854 -0.000048 0.000891 0.000032 df Au 25.686196 24.961911 7.175866 -0.000201 -0.000204 -0.000300 df S 29.500535 26.352374 9.020315 -0.000114 0.000066 -0.000446 df Au 28.581631 26.765425 13.347002 -0.000265 -0.000122 -0.000322 df Au 26.149141 24.204042 19.431163 0.000146 0.000391 -0.000184 df S 28.269974 27.706872 17.676832 -0.000303 -0.000135 0.000496 df Au 10.339741 21.739257 7.069067 0.000180 -0.000284 -0.000404 df S 7.179153 24.330895 8.870114 -0.000407 0.000359 0.000744 df Au 7.180145 23.312679 13.187674 0.000685 -0.000294 0.000164 df Au 10.524392 22.489167 19.313629 -0.000003 -0.000190 0.000279 df S 6.444206 22.619038 17.509381 -0.000280 -0.000326 -0.000233 df Au 18.904020 18.896209 13.253348 -0.000326 0.000341 0.000478 df C 5.785006 16.256237 6.248664 0.000112 -0.000068 0.000407 df C 12.949295 6.574752 6.857175 -0.000002 -0.000185 0.000098 df C 5.517635 15.389625 19.125097 0.000052 0.000027 -0.000093 df C 13.660190 6.510950 20.143885 0.000314 -0.000189 -0.000069 df C 5.003526 25.606960 18.540592 -0.000100 -0.000266 0.000004 df C 4.137977 23.120311 7.716815 0.000033 0.000395 -0.000102 df C 15.216926 21.611551 3.160184 -0.000012 0.000316 0.000072 df C 14.224571 19.363801 23.239006 -0.000086 0.000197 -0.000291 df C 10.787385 29.513207 20.325676 -0.000462 -0.000225 0.000182 df C 22.577435 32.138848 19.539675 0.000051 0.000037 0.000091 df C 23.266867 31.613215 6.267036 0.000398 0.000231 0.000055 df C 11.248869 30.186143 6.765572 0.000001 -0.000117 0.000042 df C 23.044920 20.879704 3.226404 0.000214 -0.000480 0.000213 df C 29.911298 29.645569 8.011434 0.000059 -0.000603 0.000283 df C 31.558018 27.558911 18.781245 0.000179 0.000276 0.000095 df C 21.550365 22.614417 23.330178 0.000481 0.000057 -0.000321 df C 32.252556 20.552414 20.237204 0.000541 0.000592 0.000808 df C 28.438443 9.089727 19.553877 0.000102 0.000155 0.000215 df C 27.803894 8.846298 6.278566 -0.000032 0.000123 0.000228 df C 32.636954 19.881903 7.077584 0.000093 0.000073 -0.000042 df C 18.539075 14.304014 3.134905 0.000495 -0.000201 0.000307 df C 22.682424 4.006372 7.834021 0.000265 -0.000275 -0.000337 df C 19.950892 3.510365 18.627434 -0.000116 -0.000205 0.000372 df C 20.629502 14.645872 23.328909 -0.000102 -0.000417 0.000060 df H 5.288522 14.691654 4.980791 0.000348 -0.000479 0.000047 df H 7.113644 17.545227 5.317621 -0.000008 0.000343 -0.000109 df H 4.067848 17.286359 6.788565 -0.000302 0.000329 0.000348 df H 12.102290 6.281804 8.722621 -0.000203 -0.000226 0.000012 df H 14.671178 5.435158 6.668944 0.000076 -0.000015 -0.000516 df H 11.593110 6.077963 5.368836 0.000033 0.000161 -0.000120 df H 4.683064 14.135429 20.550644 0.000133 0.000053 0.000245 df H 5.172810 14.642908 17.225924 -0.000271 -0.000194 0.000021 df H 4.720882 17.296303 19.298699 -0.000151 0.000052 0.000301 df H 14.362659 4.624180 19.650915 0.000096 -0.000160 0.000122 df H 12.029651 6.323490 21.411077 0.000029 -0.000164 -0.000092 df H 15.163835 7.603475 21.058207 0.000265 0.000057 -0.000144 df H 4.943163 25.619177 20.613179 0.000121 0.000343 0.000349 df H 3.078106 25.661200 17.770323 -0.000268 -0.000299 -0.000237 df H 6.086662 27.227579 17.850090 -0.000005 0.000296 0.000045 df H 3.794451 21.205732 8.412377 0.000142 0.000296 -0.000064 df H 4.188524 23.129866 5.644449 0.000049 -0.000148 -0.000243 df H 2.653598 24.399364 8.395024 -0.000113 0.000088 0.000009 df H 13.959629 22.526593 1.789730 -0.000314 0.000029 0.000280 df H 16.715676 20.582748 2.162792 -0.000051 0.000209 -0.000100 df H 16.065136 23.030595 4.403279 0.000428 0.000081 0.000134 df H 16.096068 18.999009 24.054766 0.000211 -0.000164 0.000032 df H 13.678367 17.783438 22.020590 -0.000088 -0.000075 -0.000486 df H 12.827988 19.607171 24.752386 -0.000281 0.000137 -0.000082 df H 10.975015 27.662765 21.239571 -0.000320 -0.000335 0.000178 df H 8.809729 29.839980 19.797255 0.000165 0.000143 -0.000070 df H 11.413383 31.019649 21.603004 0.000048 0.000082 -0.000391 df H 22.002138 32.957346 17.728009 -0.000268 0.000191 -0.000080 df H 24.631398 31.848165 19.577237 0.000470 -0.000079 0.000292 df H 21.997151 33.377734 21.100113 0.000007 0.000368 0.000423 df H 22.171977 32.790243 4.959098 0.000188 -0.000206 -0.000112 df H 23.756930 29.812261 5.369394 0.000134 0.000398 -0.000148 df H 24.994409 32.618361 6.816087 0.000022 -0.000032 0.000080 df H 9.411794 29.236128 6.597493 -0.000413 0.000101 -0.000200 df H 11.507444 31.524769 5.201988 0.000245 -0.000262 -0.000539 df H 11.366281 31.169760 8.583332 -0.000590 0.000431 0.000040 df H 24.123660 21.566374 1.596165 -0.000718 -0.000224 0.000165 df H 21.343757 19.894400 2.578474 0.000798 0.000355 0.000104 df H 24.202130 19.591064 4.354082 -0.000158 0.000252 -0.000153 df H 29.980650 29.676798 5.940821 -0.000308 -0.000154 0.000264 df H 31.707965 30.323325 8.795404 0.000242 0.000001 -0.000002 df H 28.350961 30.820093 8.686921 -0.000060 -0.000230 -0.000138 df H 32.531450 29.241117 18.058243 -0.000198 0.000416 -0.000052 df H 32.488811 25.845642 18.094827 -0.000115 -0.000102 -0.000198 df H 31.536664 27.585696 20.853694 -0.000189 -0.000060 0.000130 df H 20.363632 21.186028 24.250955 0.000237 0.000311 0.000019 df H 20.382218 23.790130 22.092570 -0.000174 0.000038 -0.000025 df H 22.468400 23.791829 24.767284 -0.000086 -0.000175 -0.000143 df H 33.646140 21.979555 19.672490 -0.000042 -0.000240 -0.000306 df H 33.110900 19.243236 21.595381 0.000080 -0.000333 -0.000069 df H 30.587678 21.469983 21.060254 -0.000193 0.000117 -0.000702 df H 29.389830 9.133532 17.716168 -0.000074 -0.000136 -0.000312 df H 27.164427 7.455251 19.646442 -0.000332 -0.000003 -0.000115 df H 29.830445 9.013932 21.090416 0.000054 0.000254 0.000531 df H 27.733032 6.844769 6.812526 -0.000034 0.000127 -0.000006 df H 29.420955 9.164530 5.023143 0.000142 0.000003 0.000419 df H 26.036845 9.386964 5.343333 -0.000109 -0.000318 0.000218 df H 32.783947 21.948406 6.961867 0.000136 0.000522 -0.000184 df H 33.751139 18.994604 5.568905 0.000136 -0.000151 -0.000439 df H 33.292096 19.223970 8.927781 0.000311 -0.000243 0.000153 df H 18.436209 12.773292 1.740527 -0.000550 0.000123 -0.000055 df H 18.651976 16.129424 2.157576 -0.000134 -0.000366 -0.000293 df H 16.857621 14.267306 4.337943 -0.000120 -0.000018 -0.000350 df H 22.649907 3.973854 5.761948 0.000004 -0.000088 -0.000057 df H 22.325312 2.103628 8.577492 -0.000213 -0.000062 -0.000083 df H 24.506296 4.700100 8.513492 -0.000292 0.000005 0.000128 df H 19.935035 3.489703 20.700075 0.000056 0.000166 0.000213 df H 20.894904 1.809817 17.905225 0.000181 -0.000429 -0.000185 df H 18.021207 3.607905 17.894245 0.000006 -0.000070 -0.000254 df H 22.310127 14.960370 22.166412 -0.000009 -0.000044 -0.000182 df H 21.068584 13.337985 24.879611 0.000502 -0.000003 0.000806 df H 19.975991 16.455754 24.100571 -0.000196 0.000047 -0.000135 df binding energy -20.8280361Ha -566.75994eV -13070.051kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4640693Ha Electrostatic = -1.6210151Ha Exchange-correlation = 7.3422703Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3911443Ha ===================== Total DFT-D energy = -18979.0104462Ha Total Energy Binding E Time Iter Ef -18979.010446Ha -20.8280361Ha 156.9m 14 Df binding energy extrapolated to T=0K -20.8280361 Ha -566.75994 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 168 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.870591 11.189597 9.353470 2 S 7.633910 11.820088 11.357484 3 Au 8.384817 9.861230 4.645838 4 S 7.078096 10.196643 2.615535 5 Au 9.547478 12.865261 7.024604 6 Au 11.559335 14.102710 8.605069 7 Au 7.247243 13.404054 5.442056 8 Au 7.766121 8.158857 6.978503 9 Au 5.690804 9.310451 8.541300 10 Au 8.472969 5.908581 5.383998 11 Au 12.368612 11.921387 7.047924 12 Au 14.495891 10.723182 8.276663 13 Au 11.666515 14.248954 5.789778 14 Au 14.333182 10.707944 5.463225 15 Au 7.179759 11.087460 6.992978 16 S 4.717483 8.276163 10.479231 17 S 15.506813 10.084448 3.461326 18 Au 12.705586 8.970868 7.025348 19 Au 11.575607 10.345735 9.378298 20 S 12.707083 11.075181 11.411768 21 Au 10.694918 11.505504 4.691770 22 S 11.645283 12.502880 2.683575 23 Au 12.766903 6.587240 8.575545 24 S 11.325280 16.473713 4.849385 25 S 11.166058 15.365059 10.611539 26 Au 10.487217 6.993249 6.996843 27 S 14.017271 6.308399 10.605271 28 Au 12.870163 6.476783 5.765436 29 S 14.976862 5.643990 4.866182 30 S 16.616481 9.941518 9.187820 31 Au 8.400636 5.709306 8.200839 32 S 6.672705 4.247922 9.099151 33 S 7.339195 5.232796 3.371694 34 S 7.247685 14.682214 3.410936 35 Au 9.489166 8.421218 9.346481 36 S 9.534079 7.050827 11.359519 37 Au 10.964633 8.681625 4.654308 38 S 11.353651 7.371816 2.635592 39 Au 7.100358 13.511149 8.262090 40 Au 5.540833 9.317478 5.721315 41 S 3.777708 7.898435 4.846947 42 S 6.706874 15.716836 9.213169 43 Au 5.700762 6.267462 9.778023 44 Au 5.558845 6.561364 4.116317 45 Au 8.934984 15.541219 9.918664 46 Au 9.278068 15.594243 4.130287 47 Au 15.309296 8.141055 9.922937 48 Au 15.238135 7.865133 4.158258 49 Au 11.018848 5.333918 3.776042 50 S 10.634372 3.203907 4.720921 51 Au 11.062536 3.457931 7.016583 52 Au 10.503247 5.219040 10.242766 53 S 11.537891 3.313535 9.311325 54 Au 13.592549 13.209274 3.797305 55 S 15.611011 13.945076 4.773345 56 Au 15.124748 14.163653 7.062929 57 Au 13.837530 12.808228 10.282529 58 S 14.959826 14.661845 9.354176 59 Au 5.471555 11.503919 3.740789 60 S 3.799044 12.875355 4.693862 61 Au 3.799569 12.336539 6.978616 62 Au 5.569268 11.900755 10.220332 63 S 3.410127 11.969479 9.265565 64 Au 10.003576 9.999443 7.013370 65 C 3.061293 8.602430 3.306650 66 C 6.852472 3.479209 3.628661 67 C 2.919807 8.143839 10.120565 68 C 7.228661 3.445447 10.659685 69 C 2.647752 13.550620 9.811259 70 C 2.189723 12.234742 4.083563 71 C 8.052450 11.436340 1.672297 72 C 7.527319 10.246882 12.297552 73 C 5.708438 15.617717 10.755884 74 C 11.947464 17.007146 10.339951 75 C 12.312296 16.728993 3.316372 76 C 5.952645 15.973819 3.580187 77 C 12.194847 11.049064 1.707340 78 C 15.828377 15.687759 4.239468 79 C 16.699784 14.583548 9.938607 80 C 11.403962 11.967034 12.345799 81 C 17.067317 10.875869 10.709067 82 C 15.048976 4.810077 10.347466 83 C 14.713187 4.681259 3.322474 84 C 17.270732 10.521050 3.745296 85 C 9.810456 7.569358 1.658921 86 C 12.003022 2.120081 4.145585 87 C 10.557557 1.857605 9.857213 88 C 10.916662 7.750262 12.345127 89 H 2.798566 7.774489 2.635721 90 H 3.764378 9.284534 2.813964 91 H 2.152613 9.147547 3.592354 92 H 6.404256 3.324188 4.615812 93 H 7.763653 2.876162 3.529053 94 H 6.134810 3.216319 2.841066 95 H 2.478171 7.480147 10.874933 96 H 2.737333 7.748693 9.115566 97 H 2.498183 9.152809 10.212432 98 H 7.600392 2.447011 10.398816 99 H 6.365817 3.346247 11.330254 100 H 8.024356 4.023586 11.143523 101 H 2.615809 13.557084 10.908025 102 H 1.628864 13.579322 9.403650 103 H 3.220923 14.408214 9.445861 104 H 2.007937 11.221590 4.451638 105 H 2.216471 12.239798 2.986914 106 H 1.404224 12.911587 4.442455 107 H 7.387118 11.920559 0.947084 108 H 8.845555 10.891921 1.144500 109 H 8.501304 12.187266 2.330115 110 H 8.517672 10.053843 12.729234 111 H 7.238280 9.410590 11.652795 112 H 6.788279 10.375668 13.098398 113 H 5.807728 14.638505 11.239497 114 H 4.661908 15.790637 10.476256 115 H 6.039702 16.414892 11.431817 116 H 11.643030 17.440277 9.381258 117 H 13.034375 16.853323 10.359828 118 H 11.640391 17.662736 11.165699 119 H 11.732905 17.351850 2.624242 120 H 12.571626 15.775969 2.841361 121 H 13.226472 17.260893 3.606918 122 H 4.980507 15.471092 3.491243 123 H 6.089477 16.682189 2.752773 124 H 6.014777 16.494327 4.542104 125 H 12.765691 11.412434 0.844654 126 H 11.294630 10.527663 1.364470 127 H 12.807215 10.367145 2.304081 128 H 15.865077 15.704285 3.143747 129 H 16.779133 16.046412 4.654327 130 H 15.002682 16.309291 4.596920 131 H 17.214902 15.473732 9.556010 132 H 17.192339 13.676925 9.575370 133 H 16.688484 14.597722 11.035300 134 H 10.775970 11.211163 12.833052 135 H 10.785805 12.589195 11.690884 136 H 11.889765 12.590094 13.106282 137 H 17.804770 11.631080 10.410234 138 H 17.521534 10.183082 11.427783 139 H 16.186302 11.361426 11.144607 140 H 15.552428 4.833257 9.374992 141 H 14.374795 3.945149 10.396450 142 H 15.785591 4.769967 11.160567 143 H 14.675688 3.622096 3.605034 144 H 15.568899 4.849660 2.658133 145 H 13.778105 4.967367 2.827570 146 H 17.348518 11.614596 3.684062 147 H 17.860334 10.051512 2.946938 148 H 17.617418 10.172887 4.724378 149 H 9.756021 6.759335 0.921047 150 H 9.870200 8.535324 1.141740 151 H 8.920669 7.549933 2.295541 152 H 11.985815 2.102873 3.049091 153 H 11.814046 1.113192 4.539013 154 H 12.968173 2.487186 4.505146 155 H 10.549166 1.846671 10.954008 156 H 11.057107 0.957714 9.475037 157 H 9.536412 1.909221 9.469227 158 H 11.806011 7.916687 11.729960 159 H 11.149014 7.058158 13.165723 160 H 10.570839 8.708010 12.753473 ---------------------------------------------------------------------- Energy is -20.828036149 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.206 4.544 Dihedral: 7 39 9 40 -6.454 -5.496 Dihedral: 40 9 31 10 5.955 5.258 Dihedral: 10 31 23 28 -6.304 -5.341 Dihedral: 28 23 12 14 5.747 4.829 Dihedral: 14 12 6 13 -6.303 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 168 -18979.0104462 -0.0001007 0.001048 0.019913 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619211Ha -20.4368007Ha 1.44E-02 157.0m 1 Ef -18978.612539Ha -20.4301292Ha 1.13E-02 157.1m 2 Ef -18978.620148Ha -20.4377381Ha 2.47E-03 157.1m 3 Ef -18978.619476Ha -20.4370659Ha 1.21E-03 157.2m 4 Ef -18978.619364Ha -20.4369540Ha 8.03E-04 157.2m 5 Ef -18978.619331Ha -20.4369211Ha 5.66E-04 157.3m 6 Ef -18978.619329Ha -20.4369186Ha 9.14E-05 157.3m 7 Ef -18978.619349Ha -20.4369394Ha 3.76E-05 157.4m 8 Ef -18978.619353Ha -20.4369430Ha 1.85E-05 157.4m 9 Ef -18978.619354Ha -20.4369443Ha 1.04E-05 157.5m 10 Ef -18978.619356Ha -20.4369458Ha 4.33E-06 157.5m 11 Ef -18978.619357Ha -20.4369467Ha 1.97E-06 157.6m 12 Ef -18978.619357Ha -20.4369472Ha 9.02E-07 157.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16851Ha -4.585eV Energy of Lowest Unoccupied Molecular Orbital: -0.11471Ha -3.121eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.762663 21.146219 17.674107 -0.000008 -0.000041 -0.000312 df S 14.427799 22.333723 21.463646 0.000194 0.000248 0.000134 df Au 15.846848 18.635852 8.779220 -0.000131 0.000421 -0.000072 df S 13.378036 19.268169 4.943163 -0.000023 -0.000352 0.000037 df Au 18.041350 24.315964 13.275472 -0.000223 0.000102 -0.000327 df Au 21.845481 26.651779 16.260108 0.002719 0.004251 0.000578 df Au 13.696790 25.333286 10.286946 -0.003599 0.002782 -0.000545 df Au 14.676175 15.419058 13.187343 -0.000314 -0.000209 0.000501 df Au 10.756177 17.590270 16.136508 -0.004501 -0.000164 -0.000222 df Au 16.009449 11.168278 10.177771 -0.000455 -0.005314 -0.000541 df Au 23.374649 22.531032 13.317845 0.001042 -0.000095 -0.000109 df Au 27.390948 20.260732 15.644398 -0.005261 -0.001265 0.000063 df Au 22.045320 26.929217 10.941792 -0.002128 -0.004636 -0.000113 df Au 27.084084 20.232643 10.327416 0.004762 0.001789 -0.000234 df Au 13.569043 20.952544 13.214404 -0.000466 -0.000081 -0.000223 df S 8.908627 15.642965 19.797470 0.000167 -0.000109 0.000786 df S 29.309907 19.066002 6.543155 -0.000326 -0.000556 -0.000301 df Au 24.007306 16.953826 13.274735 0.000656 -0.000357 -0.000367 df Au 21.872268 19.552988 17.720210 -0.000509 -0.000026 -0.000162 df S 24.009208 20.929737 21.562470 -0.000513 -0.000008 0.000970 df Au 20.211104 21.738578 8.866879 -0.000457 0.000165 0.000592 df S 22.004853 23.624735 5.068482 0.000693 0.000379 0.000458 df Au 24.127330 12.451652 16.202947 0.003281 -0.004917 -0.000274 df S 21.399180 31.131521 9.157528 -0.000434 0.000086 -0.000223 df S 21.106532 29.037668 20.052296 -0.000395 -0.000000 0.000342 df Au 19.816775 13.213960 13.220785 -0.000131 -0.000859 -0.000007 df S 26.486352 11.915138 20.039811 0.000049 -0.000317 0.000517 df Au 24.324443 12.243088 10.892374 -0.003607 0.004932 -0.000026 df S 28.304233 10.672829 9.188760 0.000297 -0.000302 -0.000105 df S 31.399395 18.784385 17.369939 0.000350 -0.000226 0.000143 df Au 15.869685 10.790952 15.500279 0.001365 0.005170 -0.000105 df S 12.608738 8.028196 17.201849 -0.000848 0.000403 -0.000210 df S 13.870300 9.881160 6.374196 -0.000097 0.000151 -0.000679 df S 13.690656 27.748457 6.446881 0.000788 -0.000187 -0.000098 df Au 17.933963 15.912177 17.658281 -0.000413 0.000029 -0.000057 df S 18.020060 13.323791 21.464640 0.000283 0.000016 -0.000408 df Au 20.719186 16.400913 8.801039 0.000016 -0.000396 0.000033 df S 21.452376 13.930667 4.983255 -0.000133 0.000529 0.000261 df Au 13.416999 25.532872 15.613217 0.003425 -0.003454 0.000630 df Au 10.474196 17.604686 10.807418 0.005417 0.000477 -0.000596 df S 7.141193 14.923549 9.155482 0.000147 -0.000099 0.000080 df S 12.676444 29.700384 17.419236 0.000135 0.000313 0.000118 df Au 10.768568 11.846174 18.480110 0.000366 -0.000663 -0.000589 df Au 10.504495 12.391583 7.776772 -0.000244 0.000074 0.000410 df Au 16.888707 29.370399 18.748320 -0.000185 0.000235 -0.000272 df Au 17.528651 29.472204 7.801493 -0.000112 0.000224 0.000336 df Au 28.930915 15.378280 18.753736 0.000292 0.000454 0.000048 df Au 28.798818 14.870683 7.854453 0.000044 0.000322 0.000011 df Au 20.820447 10.076376 7.134876 0.000036 -0.000241 0.000166 df S 20.100146 6.051696 8.922004 -0.000451 0.000465 0.000350 df Au 20.906260 6.532338 13.261749 -0.000060 0.000100 0.000148 df Au 19.850102 9.860717 19.357575 0.000166 -0.000112 0.000077 df S 21.799055 6.255251 17.599513 -0.000133 0.000799 0.000171 df Au 25.684410 24.960297 7.172905 -0.000128 -0.000263 -0.000405 df S 29.496190 26.355212 9.019269 -0.000238 -0.000376 -0.000211 df Au 28.583215 26.765166 13.346654 -0.000256 -0.000140 -0.000323 df Au 26.150550 24.206770 19.430483 0.000246 0.000618 -0.000245 df S 28.277169 27.706204 17.676331 -0.000245 -0.000069 0.000368 df Au 10.340106 21.739053 7.070989 0.000007 -0.000128 -0.000272 df S 7.177232 24.327621 8.869906 -0.000333 0.000384 0.000740 df Au 7.182341 23.312975 13.188708 0.000712 -0.000356 0.000135 df Au 10.525526 22.489822 19.315434 -0.000033 -0.000217 0.000310 df S 6.445400 22.626041 17.511615 -0.000230 -0.000333 -0.000268 df Au 18.901880 18.897313 13.253252 -0.000428 0.000241 0.000469 df C 5.792423 16.255314 6.240582 -0.000045 0.000040 0.000197 df C 12.951473 6.566347 6.863815 -0.000035 -0.000732 -0.000035 df C 5.509961 15.391628 19.114053 -0.000604 0.000106 -0.000004 df C 13.661923 6.518078 20.154288 0.000276 -0.000298 0.000159 df C 5.010868 25.619013 18.540584 -0.000221 0.000218 0.000077 df C 4.136677 23.110342 7.719870 -0.000240 0.000191 -0.000200 df C 15.216866 21.613605 3.162147 0.000052 0.000110 -0.000042 df C 14.223215 19.358054 23.235791 -0.000075 0.000132 -0.000141 df C 10.792768 29.506785 20.335566 -0.000378 -0.000164 0.000252 df C 22.581870 32.143503 19.533582 0.000478 0.000715 0.000102 df C 23.265381 31.607221 6.260046 0.000286 0.000265 0.000012 df C 11.241712 30.190999 6.771831 -0.000601 0.000407 -0.000107 df C 23.047480 20.876116 3.224858 0.000431 -0.000722 -0.000543 df C 29.901050 29.652903 8.011607 0.000210 0.000314 0.000174 df C 31.564897 27.550792 18.780451 0.000369 0.000088 0.000129 df C 21.544619 22.619428 23.323835 0.000187 -0.000114 -0.000217 df C 32.243233 20.549647 20.245742 0.000483 0.000405 0.000670 df C 28.437794 9.083478 19.549692 0.000264 -0.000005 0.000201 df C 27.800747 8.857399 6.268323 -0.000003 0.000051 0.000149 df C 32.645815 19.886722 7.084941 0.000889 0.000401 -0.000113 df C 18.534440 14.302916 3.139197 0.000562 0.000007 0.000283 df C 22.692043 4.008717 7.836899 0.000408 -0.000369 -0.000270 df C 19.938160 3.508146 18.626001 -0.000090 -0.000369 0.000175 df C 20.636565 14.647096 23.322985 0.000020 -0.000315 0.000188 df H 5.302589 14.692968 4.967634 0.000344 -0.000382 -0.000004 df H 7.123012 17.546643 5.316371 -0.000063 0.000246 -0.000062 df H 4.072973 17.283092 6.776310 -0.000211 0.000300 0.000286 df H 12.099576 6.278233 8.727212 -0.000184 -0.000142 -0.000149 df H 14.674245 5.428946 6.682373 -0.000149 0.000196 -0.000494 df H 11.599277 6.067056 5.373988 0.000205 0.000257 0.000133 df H 4.676546 14.141368 20.541960 0.000384 0.000237 -0.000034 df H 5.166487 14.638675 17.217467 -0.000384 -0.000142 0.000180 df H 4.713544 17.297965 19.280071 -0.000051 -0.000264 0.000187 df H 14.361787 4.629402 19.665504 0.000171 -0.000104 0.000105 df H 12.031629 6.337593 21.422158 0.000068 -0.000099 -0.000229 df H 15.168502 7.610534 21.063958 0.000324 0.000014 -0.000152 df H 4.953009 25.632795 20.612906 0.000108 0.000283 0.000256 df H 3.084909 25.675192 17.772687 -0.000203 -0.000356 -0.000166 df H 6.098400 27.234008 17.846026 -0.000027 0.000022 0.000072 df H 3.796099 21.197858 8.420813 0.000200 0.000496 -0.000123 df H 4.186410 23.115232 5.647940 0.000034 -0.000126 -0.000094 df H 2.652768 24.390251 8.395812 0.000059 0.000029 -0.000039 df H 13.959906 22.528350 1.790552 -0.000387 0.000128 0.000176 df H 16.717881 20.587022 2.167006 -0.000168 0.000262 0.000028 df H 16.062443 23.032944 4.407186 0.000468 0.000126 0.000230 df H 16.093354 18.990657 24.051297 -0.000095 -0.000091 -0.000033 df H 13.676049 17.780744 22.014630 -0.000087 0.000050 -0.000381 df H 12.827648 19.597436 24.749850 -0.000073 -0.000030 -0.000191 df H 10.979925 27.652922 21.243026 -0.000268 -0.000421 0.000149 df H 8.815148 29.837465 19.809025 0.000132 0.000191 -0.000133 df H 11.421162 31.008847 21.616364 0.000023 0.000037 -0.000476 df H 21.999896 32.963478 17.725574 -0.000167 0.000183 0.000160 df H 24.634268 31.851621 19.563590 -0.000021 -0.000053 0.000250 df H 22.005779 33.378025 21.096923 0.000081 -0.000013 0.000045 df H 22.169838 32.778834 4.947991 0.000151 -0.000289 -0.000098 df H 23.759098 29.804795 5.367356 0.000220 0.000460 -0.000160 df H 24.992458 32.614185 6.807731 0.000132 -0.000119 0.000121 df H 9.406441 29.238464 6.612716 -0.000063 0.000177 -0.000086 df H 11.496856 31.526847 5.206759 0.000296 -0.000462 -0.000256 df H 11.365588 31.175902 8.587722 -0.000629 0.000327 -0.000158 df H 24.130810 21.561400 1.598887 -0.000952 -0.000357 0.000529 df H 21.348887 19.889423 2.574847 0.001009 0.000438 0.000225 df H 24.199919 19.591571 4.360831 -0.000346 0.000507 -0.000077 df H 29.970350 29.685227 5.942223 -0.000254 -0.000113 0.000680 df H 31.695566 30.332629 8.794362 -0.000214 -0.000157 -0.000303 df H 28.338501 30.821325 8.688183 0.000261 -0.000549 -0.000321 df H 32.539356 29.233037 18.060768 -0.000355 0.000271 0.000081 df H 32.493127 25.838198 18.091285 -0.000224 0.000119 -0.000099 df H 31.544664 27.575601 20.852342 -0.000130 0.000006 -0.000076 df H 20.354884 21.191504 24.241060 0.000350 0.000251 0.000018 df H 20.382550 23.799373 22.083249 -0.000261 0.000280 -0.000240 df H 22.462627 23.794839 24.763645 0.000020 -0.000013 0.000025 df H 33.639332 21.976370 19.684647 -0.000023 -0.000071 -0.000398 df H 33.094747 19.239640 21.607719 0.000046 -0.000475 -0.000028 df H 30.576398 21.470193 21.061829 -0.000237 0.000187 -0.000743 df H 29.386075 9.125442 17.710786 -0.000077 -0.000244 -0.000163 df H 27.165964 7.448069 19.645952 -0.000171 0.000083 -0.000117 df H 29.832951 9.009018 21.082658 -0.000036 0.000200 0.000342 df H 27.735211 6.854950 6.798887 -0.000102 0.000193 -0.000048 df H 29.411895 9.181152 5.006370 0.000161 0.000002 0.000315 df H 26.028601 9.394799 5.340785 -0.000131 -0.000397 0.000211 df H 32.793226 21.951944 6.975625 0.000028 0.000033 -0.000102 df H 33.756790 19.000965 5.575116 -0.000186 -0.000045 -0.000059 df H 33.298378 19.221828 8.932337 0.000239 -0.000160 -0.000191 df H 18.436338 12.773873 1.742262 -0.000508 0.000044 -0.000089 df H 18.641168 16.129987 2.164361 -0.000182 -0.000386 -0.000365 df H 16.853249 14.258081 4.343056 -0.000246 -0.000069 -0.000238 df H 22.658985 3.971440 5.765311 0.000091 -0.000142 0.000115 df H 22.336915 2.107375 8.582866 -0.000314 0.000182 -0.000217 df H 24.515786 4.706603 8.511896 -0.000270 -0.000052 -0.000038 df H 19.923965 3.484375 20.698573 0.000014 0.000223 0.000171 df H 20.874992 1.805631 17.899874 0.000189 -0.000364 -0.000131 df H 18.007875 3.615921 17.896834 0.000055 -0.000011 -0.000126 df H 22.314296 14.963560 22.156965 0.000009 -0.000033 -0.000193 df H 21.079347 13.338447 24.871313 0.000430 0.000140 0.000700 df H 19.984543 16.455126 24.099161 -0.000086 -0.000093 -0.000086 df binding energy -20.8281334Ha -566.76259eV -13070.112kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4933244Ha Electrostatic = -1.5922614Ha Exchange-correlation = 7.3427163Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3911862Ha ===================== Total DFT-D energy = -18979.0105435Ha Total Energy Binding E Time Iter Ef -18979.010543Ha -20.8281334Ha 157.8m 14 Df binding energy extrapolated to T=0K -20.8281334 Ha -566.76259 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 169 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.870419 11.190097 9.352735 2 S 7.634862 11.818497 11.358072 3 Au 8.385791 9.861668 4.645763 4 S 7.079352 10.196276 2.615809 5 Au 9.547071 12.867454 7.025077 6 Au 11.560131 14.103514 8.604479 7 Au 7.248029 13.405797 5.443617 8 Au 7.766297 8.159414 6.978441 9 Au 5.691924 9.308370 8.539072 10 Au 8.471836 5.909998 5.385845 11 Au 12.369332 11.922909 7.047500 12 Au 14.494665 10.721518 8.278659 13 Au 11.665881 14.250328 5.790147 14 Au 14.332280 10.706654 5.465033 15 Au 7.180428 11.087609 6.992762 16 S 4.714242 8.277900 10.476370 17 S 15.510135 10.089294 3.462489 18 Au 12.704119 8.971578 7.024687 19 Au 11.574306 10.346996 9.377131 20 S 12.705126 11.075540 11.410368 21 Au 10.695256 11.503560 4.692150 22 S 11.644467 12.501671 2.682125 23 Au 12.767633 6.589130 8.574231 24 S 11.323958 16.474092 4.845955 25 S 11.169096 15.366072 10.611218 26 Au 10.486586 6.992526 6.996138 27 S 14.015974 6.305220 10.604612 28 Au 12.871941 6.478763 5.763996 29 S 14.977955 5.647818 4.862483 30 S 16.615844 9.940268 9.191776 31 Au 8.397876 5.710326 8.202394 32 S 6.672257 4.248339 9.102827 33 S 7.339847 5.228885 3.373079 34 S 7.244783 14.683851 3.411543 35 Au 9.490245 8.420361 9.344360 36 S 9.535805 7.050647 11.358598 37 Au 10.964121 8.678990 4.657309 38 S 11.352108 7.371791 2.637025 39 Au 7.099970 13.511414 8.262159 40 Au 5.542706 9.315998 5.719039 41 S 3.778957 7.897202 4.844873 42 S 6.708086 15.716766 9.217863 43 Au 5.698481 6.268725 9.779253 44 Au 5.558739 6.557344 4.115291 45 Au 8.937119 15.542146 9.921184 46 Au 9.275763 15.596019 4.128373 47 Au 15.309581 8.137835 9.924049 48 Au 15.239678 7.869226 4.156397 49 Au 11.017706 5.332188 3.775614 50 S 10.636539 3.202420 4.721321 51 Au 11.063116 3.456764 7.017815 52 Au 10.504221 5.218067 10.243587 53 S 11.535563 3.310136 9.313261 54 Au 13.591604 13.208420 3.795738 55 S 15.608712 13.946578 4.772792 56 Au 15.125586 14.163516 7.062745 57 Au 13.838275 12.809671 10.282169 58 S 14.963633 14.661492 9.353911 59 Au 5.471748 11.503811 3.741806 60 S 3.798028 12.873623 4.693752 61 Au 3.800731 12.336695 6.979164 62 Au 5.569868 11.901101 10.221288 63 S 3.410759 11.973185 9.266748 64 Au 10.002444 10.000027 7.013319 65 C 3.065218 8.601942 3.302374 66 C 6.853624 3.474761 3.632174 67 C 2.915746 8.144899 10.114721 68 C 7.229578 3.449218 10.665190 69 C 2.651637 13.556998 9.811254 70 C 2.189035 12.229466 4.085179 71 C 8.052419 11.437427 1.673336 72 C 7.526601 10.243841 12.295851 73 C 5.711287 15.614318 10.761118 74 C 11.949811 17.009609 10.336726 75 C 12.311509 16.725821 3.312674 76 C 5.948858 15.976389 3.583499 77 C 12.196201 11.047165 1.706521 78 C 15.822954 15.691641 4.239560 79 C 16.703424 14.579251 9.938187 80 C 11.400921 11.969686 12.342442 81 C 17.062384 10.874405 10.713585 82 C 15.048632 4.806769 10.345252 83 C 14.711522 4.687134 3.317054 84 C 17.275421 10.523600 3.749189 85 C 9.808003 7.568777 1.661191 86 C 12.008112 2.121322 4.147108 87 C 10.550820 1.856431 9.856455 88 C 10.920400 7.750909 12.341992 89 H 2.806009 7.775184 2.628758 90 H 3.769336 9.285284 2.813303 91 H 2.155324 9.145818 3.585869 92 H 6.402820 3.322298 4.618242 93 H 7.765276 2.872875 3.536160 94 H 6.138073 3.210548 2.843792 95 H 2.474721 7.483290 10.870337 96 H 2.733987 7.746453 9.111091 97 H 2.494300 9.153689 10.202574 98 H 7.599931 2.449774 10.406536 99 H 6.366864 3.353710 11.336118 100 H 8.026826 4.027321 11.146567 101 H 2.621020 13.564291 10.907880 102 H 1.632464 13.586726 9.404901 103 H 3.227134 14.411617 9.443711 104 H 2.008809 11.217423 4.456102 105 H 2.215353 12.232054 2.988761 106 H 1.403784 12.906765 4.442873 107 H 7.387264 11.921490 0.947519 108 H 8.846722 10.894183 1.146730 109 H 8.499879 12.188509 2.332183 110 H 8.516236 10.049423 12.727398 111 H 7.237053 9.409165 11.649641 112 H 6.788099 10.370517 13.097056 113 H 5.810326 14.633296 11.241325 114 H 4.664776 15.789306 10.482485 115 H 6.043819 16.409175 11.438887 116 H 11.641843 17.443521 9.379970 117 H 13.035893 16.855152 10.352606 118 H 11.644957 17.662890 11.164011 119 H 11.731773 17.345812 2.618364 120 H 12.572773 15.772018 2.840282 121 H 13.225439 17.258684 3.602496 122 H 4.977674 15.472329 3.499299 123 H 6.083874 16.683289 2.755298 124 H 6.014410 16.497577 4.544427 125 H 12.769475 11.409801 0.846095 126 H 11.297344 10.525029 1.362550 127 H 12.806045 10.367413 2.307652 128 H 15.859626 15.708745 3.144489 129 H 16.772571 16.051336 4.653776 130 H 14.996089 16.309943 4.597589 131 H 17.219086 15.469457 9.557347 132 H 17.194622 13.672986 9.573496 133 H 16.692717 14.592380 11.034584 134 H 10.771341 11.214061 12.827816 135 H 10.785981 12.594086 11.685952 136 H 11.886710 12.591687 13.104357 137 H 17.801168 11.629394 10.416666 138 H 17.512986 10.181179 11.434312 139 H 16.180333 11.361537 11.145440 140 H 15.550441 4.828976 9.372145 141 H 14.375609 3.941349 10.396190 142 H 15.786918 4.767367 11.156462 143 H 14.676842 3.627483 3.597816 144 H 15.564105 4.858456 2.649257 145 H 13.773742 4.971513 2.826222 146 H 17.353428 11.616469 3.691342 147 H 17.863324 10.054878 2.950224 148 H 17.620743 10.171753 4.726789 149 H 9.756090 6.759643 0.921965 150 H 9.864481 8.535622 1.145330 151 H 8.918355 7.545052 2.298247 152 H 11.990618 2.101595 3.050871 153 H 11.820186 1.115175 4.541857 154 H 12.973195 2.490627 4.504301 155 H 10.543308 1.843852 10.953213 156 H 11.046570 0.955499 9.472206 157 H 9.529357 1.913463 9.470597 158 H 11.808217 7.918375 11.724961 159 H 11.154710 7.058402 13.161332 160 H 10.575365 8.707678 12.752727 ---------------------------------------------------------------------- Energy is -20.828133421 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.197 4.544 Dihedral: 7 39 9 40 -6.459 -5.496 Dihedral: 40 9 31 10 5.967 5.258 Dihedral: 10 31 23 28 -6.307 -5.341 Dihedral: 28 23 12 14 5.763 4.829 Dihedral: 14 12 6 13 -6.280 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952483 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 169 -18979.0105435 -0.0000973 0.001042 0.024053 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619223Ha -20.4368132Ha 1.44E-02 157.9m 1 Ef -18978.612609Ha -20.4301987Ha 1.13E-02 158.0m 2 Ef -18978.620222Ha -20.4378120Ha 2.47E-03 158.0m 3 Ef -18978.619548Ha -20.4371378Ha 1.21E-03 158.1m 4 Ef -18978.619434Ha -20.4370242Ha 8.01E-04 158.1m 5 Ef -18978.619401Ha -20.4369912Ha 5.63E-04 158.2m 6 Ef -18978.619399Ha -20.4369885Ha 9.12E-05 158.2m 7 Ef -18978.619419Ha -20.4370092Ha 3.76E-05 158.3m 8 Ef -18978.619423Ha -20.4370128Ha 1.86E-05 158.3m 9 Ef -18978.619424Ha -20.4370141Ha 1.04E-05 158.4m 10 Ef -18978.619426Ha -20.4370156Ha 4.27E-06 158.4m 11 Ef -18978.619427Ha -20.4370165Ha 1.92E-06 158.5m 12 Ef -18978.619427Ha -20.4370170Ha 8.91E-07 158.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16853Ha -4.586eV Energy of Lowest Unoccupied Molecular Orbital: -0.11475Ha -3.123eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.761968 21.147900 17.672798 -0.000002 0.000074 -0.000353 df S 14.429417 22.329693 21.465080 0.000302 0.000276 0.000040 df Au 15.849029 18.636391 8.778671 -0.000005 0.000407 -0.000019 df S 13.380445 19.268154 4.943239 0.000268 -0.000434 -0.000045 df Au 18.041091 24.319819 13.276999 -0.000331 0.000225 -0.000233 df Au 21.847024 26.653523 16.258539 0.002697 0.004186 0.000461 df Au 13.698227 25.337229 10.290581 -0.003515 0.002710 -0.000294 df Au 14.677305 15.420333 13.186204 -0.000314 -0.000133 0.000431 df Au 10.757264 17.586072 16.132315 -0.004457 -0.000378 -0.000119 df Au 16.006058 11.171266 10.181626 -0.000449 -0.005051 -0.000344 df Au 23.374783 22.534005 13.317088 0.000957 0.000001 -0.000122 df Au 27.388290 20.257123 15.649015 -0.005272 -0.001241 0.000107 df Au 22.043786 26.932680 10.942369 -0.002142 -0.004622 0.000063 df Au 27.084241 20.229711 10.331297 0.004633 0.001689 -0.000151 df Au 13.570780 20.953170 13.213705 -0.000287 0.000021 -0.000153 df S 8.900973 15.646867 19.790146 0.000588 -0.000189 0.000636 df S 29.318205 19.077551 6.545910 -0.000343 -0.000428 -0.000347 df Au 24.003357 16.955831 13.273916 0.000522 -0.000339 -0.000446 df Au 21.870204 19.555961 17.718567 -0.000495 0.000026 -0.000048 df S 24.005591 20.930973 21.558677 -0.000308 -0.000494 0.000584 df Au 20.212691 21.735182 8.866891 -0.000497 -0.000008 0.000649 df S 22.002273 23.621451 5.064853 0.000576 0.000332 0.000348 df Au 24.129201 12.455315 16.201156 0.003422 -0.004786 -0.000124 df S 21.397007 31.132236 9.150153 -0.000355 0.000211 -0.000180 df S 21.114010 29.040217 20.051189 -0.000431 -0.000283 0.000477 df Au 19.815897 13.213386 13.219215 -0.000228 -0.000578 -0.000169 df S 26.483390 11.908088 20.037875 -0.000278 0.000020 0.000480 df Au 24.328774 12.246637 10.889172 -0.003331 0.004880 -0.000168 df S 28.306138 10.681557 9.180391 0.000257 -0.000019 0.000254 df S 31.397448 18.781435 17.378718 0.000582 -0.000040 0.000429 df Au 15.864114 10.791612 15.503769 0.001076 0.004970 -0.000018 df S 12.608951 8.028564 17.210116 -0.000645 0.000151 -0.000368 df S 13.871852 9.871636 6.377957 -0.000114 0.000204 -0.000606 df S 13.682762 27.752443 6.448495 0.000822 -0.000307 -0.000182 df Au 17.936829 15.910664 17.654355 -0.000308 0.000020 -0.000261 df S 18.023577 13.323190 21.463921 0.000057 -0.000311 -0.000402 df Au 20.717585 16.396869 8.806523 -0.000059 -0.000392 0.000380 df S 21.449173 13.929632 4.985370 0.000045 0.000459 0.000315 df Au 13.416271 25.533883 15.613022 0.003449 -0.003553 0.000412 df Au 10.477688 17.601225 10.803131 0.005411 0.000408 -0.000618 df S 7.143829 14.920836 9.150415 0.000208 -0.000106 0.000465 df S 12.679022 29.699650 17.429449 -0.000114 0.000346 0.000253 df Au 10.763042 11.849902 18.483123 0.000168 -0.000243 -0.000383 df Au 10.504897 12.382622 7.773864 -0.000170 -0.000078 0.000276 df Au 16.893935 29.372025 18.753876 -0.000085 0.000304 -0.000213 df Au 17.523561 29.475638 7.797021 -0.000151 0.000268 0.000284 df Au 28.930836 15.370248 18.756293 0.000290 0.000251 0.000078 df Au 28.802348 14.879333 7.850114 0.000022 0.000126 0.000019 df Au 20.818724 10.073305 7.134517 -0.000011 -0.000339 0.000075 df S 20.105302 6.048004 8.922300 -0.000476 0.000281 0.000185 df Au 20.907871 6.528921 13.264053 -0.000022 0.000120 0.000210 df Au 19.851460 9.858718 19.358816 0.000153 0.000066 0.000186 df S 21.794312 6.246629 17.603492 -0.000224 0.000440 0.000326 df Au 25.682435 24.959003 7.170338 0.000037 -0.000271 -0.000462 df S 29.491850 26.358915 9.018476 -0.000281 -0.000766 0.000076 df Au 28.585476 26.765462 13.346662 -0.000243 -0.000141 -0.000243 df Au 26.152399 24.208633 19.429809 0.000282 0.000674 -0.000221 df S 28.285281 27.705303 17.675346 -0.000078 0.000055 0.000134 df Au 10.340405 21.738694 7.073792 -0.000261 0.000107 -0.000060 df S 7.175837 24.323301 8.868979 -0.000172 0.000344 0.000532 df Au 7.183521 23.313866 13.190130 0.000686 -0.000413 0.000119 df Au 10.527002 22.490901 19.317157 -0.000081 -0.000233 0.000315 df S 6.447003 22.634168 17.515065 -0.000153 -0.000286 -0.000166 df Au 18.900307 18.897933 13.252387 -0.000468 0.000057 0.000361 df C 5.801443 16.253985 6.230606 -0.000231 0.000164 -0.000078 df C 12.954357 6.556710 6.871510 -0.000061 -0.001010 -0.000186 df C 5.501601 15.393954 19.100978 -0.001039 0.000130 0.000104 df C 13.663163 6.527245 20.166581 0.000167 -0.000277 0.000291 df C 5.019956 25.632598 18.540024 -0.000323 0.000614 0.000148 df C 4.135848 23.098627 7.724427 -0.000391 0.000025 -0.000231 df C 15.216178 21.616478 3.164251 0.000062 -0.000032 -0.000091 df C 14.221485 19.350865 23.232092 -0.000049 0.000033 0.000003 df C 10.799896 29.499758 20.347140 -0.000141 -0.000122 0.000240 df C 22.586783 32.148221 19.526442 0.000751 0.001201 0.000119 df C 23.263016 31.600032 6.251364 0.000075 0.000243 -0.000024 df C 11.233571 30.196146 6.779275 -0.001003 0.000801 -0.000254 df C 23.049795 20.872191 3.224207 0.000504 -0.000609 -0.000973 df C 29.888713 29.660935 8.011881 0.000297 0.001003 0.000039 df C 31.571919 27.541362 18.778948 0.000355 -0.000087 0.000107 df C 21.538096 22.626363 23.317133 -0.000249 -0.000076 -0.000021 df C 32.231930 20.545649 20.255094 0.000272 0.000010 0.000249 df C 28.436160 9.075673 19.544492 0.000365 -0.000237 0.000121 df C 27.797090 8.870454 6.255782 0.000047 -0.000044 0.000055 df C 32.655396 19.892365 7.093749 0.001400 0.000583 -0.000181 df C 18.528186 14.300680 3.143297 0.000343 0.000168 0.000122 df C 22.702490 4.011863 7.840705 0.000297 -0.000309 -0.000090 df C 19.923202 3.506217 18.623952 0.000019 -0.000473 -0.000081 df C 20.645206 14.648778 23.315948 0.000204 -0.000138 0.000323 df H 5.319784 14.694506 4.951693 0.000319 -0.000207 -0.000015 df H 7.134083 17.548594 5.315144 -0.000128 0.000109 0.000020 df H 4.078718 17.277685 6.761236 -0.000056 0.000187 0.000194 df H 12.096908 6.273920 8.732625 -0.000136 -0.000050 -0.000304 df H 14.678327 5.420904 6.699224 -0.000280 0.000316 -0.000445 df H 11.606826 6.052532 5.379771 0.000277 0.000275 0.000299 df H 4.667362 14.148717 20.531638 0.000537 0.000341 -0.000235 df H 5.160473 14.633705 17.207162 -0.000466 -0.000083 0.000311 df H 4.705389 17.300499 19.257208 0.000002 -0.000459 0.000072 df H 14.359835 4.636080 19.683103 0.000252 -0.000059 0.000043 df H 12.033796 6.354992 21.436267 0.000120 -0.000046 -0.000307 df H 15.173163 7.619511 21.070624 0.000337 -0.000044 -0.000186 df H 4.964919 25.649290 20.611885 0.000065 0.000197 0.000089 df H 3.093168 25.691205 17.775735 -0.000082 -0.000390 -0.000050 df H 6.111603 27.241376 17.839618 -0.000062 -0.000255 0.000063 df H 3.797491 21.188513 8.432199 0.000220 0.000578 -0.000139 df H 4.184642 23.097707 5.652868 0.000040 -0.000064 0.000041 df H 2.652375 24.380469 8.396678 0.000169 0.000022 -0.000096 df H 13.960711 22.531181 1.790998 -0.000360 0.000214 0.000119 df H 16.720256 20.592974 2.171571 -0.000284 0.000308 0.000126 df H 16.057506 23.035889 4.411770 0.000402 0.000060 0.000249 df H 16.090049 18.980266 24.047440 -0.000420 -0.000020 -0.000095 df H 13.673347 17.777523 22.007331 -0.000073 0.000235 -0.000259 df H 12.826791 19.585727 24.746760 0.000143 -0.000203 -0.000297 df H 10.986009 27.642049 21.246933 -0.000223 -0.000436 0.000089 df H 8.821869 29.834720 19.823453 0.000020 0.000229 -0.000210 df H 11.430920 30.995919 21.633359 -0.000014 -0.000001 -0.000461 df H 21.997129 32.970413 17.722742 -0.000045 0.000185 0.000398 df H 24.637900 31.855641 19.546552 -0.000456 -0.000016 0.000193 df H 22.017154 33.379022 21.093343 0.000164 -0.000321 -0.000289 df H 22.166699 32.765697 4.934510 0.000108 -0.000286 -0.000124 df H 23.761313 29.795386 5.365259 0.000326 0.000438 -0.000163 df H 24.989206 32.610226 6.797160 0.000274 -0.000152 0.000196 df H 9.400036 29.240503 6.631151 0.000245 0.000183 0.000000 df H 11.482643 31.529586 5.212276 0.000313 -0.000582 -0.000011 df H 11.365847 31.182961 8.592808 -0.000626 0.000218 -0.000356 df H 24.140321 21.555984 1.602912 -0.000941 -0.000367 0.000667 df H 21.353437 19.883315 2.570925 0.000909 0.000343 0.000289 df H 24.197526 19.590401 4.368272 -0.000358 0.000579 0.000076 df H 29.957854 29.695436 5.943154 -0.000163 -0.000061 0.000885 df H 31.681515 30.342648 8.793630 -0.000550 -0.000300 -0.000517 df H 28.324046 30.823386 8.691493 0.000436 -0.000727 -0.000380 df H 32.548113 29.223806 18.063740 -0.000489 0.000117 0.000213 df H 32.498332 25.830085 18.085984 -0.000280 0.000319 -0.000016 df H 31.553851 27.563003 20.850462 -0.000036 0.000078 -0.000231 df H 20.343641 21.199277 24.229505 0.000394 0.000167 0.000047 df H 20.384245 23.810766 22.072601 -0.000257 0.000445 -0.000397 df H 22.455531 23.799328 24.760215 0.000073 0.000162 0.000186 df H 33.632384 21.971732 19.700271 0.000105 0.000177 -0.000435 df H 33.075296 19.236099 21.623067 0.000022 -0.000543 0.000090 df H 30.563882 21.470501 21.064536 -0.000264 0.000274 -0.000698 df H 29.380692 9.116238 17.704403 -0.000096 -0.000320 0.000094 df H 27.167443 7.438970 19.645663 0.000073 0.000196 -0.000089 df H 29.835713 9.002385 21.072645 -0.000126 0.000110 0.000098 df H 27.738931 6.866608 6.782524 -0.000150 0.000153 -0.000034 df H 29.400875 9.201830 4.985697 0.000209 0.000019 0.000132 df H 26.018795 9.404633 5.337598 -0.000211 -0.000397 0.000167 df H 32.804188 21.956503 6.992618 -0.000054 -0.000417 -0.000024 df H 33.764663 19.010087 5.582424 -0.000436 0.000075 0.000282 df H 33.305330 19.219465 8.937934 0.000162 -0.000052 -0.000542 df H 18.436684 12.773915 1.743491 -0.000399 -0.000001 -0.000055 df H 18.628098 16.130416 2.172841 -0.000204 -0.000375 -0.000415 df H 16.848876 14.246020 4.349501 -0.000243 -0.000117 -0.000130 df H 22.668582 3.968624 5.769468 0.000168 -0.000180 0.000243 df H 22.351374 2.111725 8.590096 -0.000394 0.000375 -0.000331 df H 24.526474 4.714821 8.509993 -0.000174 -0.000105 -0.000186 df H 19.911294 3.477198 20.696155 -0.000031 0.000230 0.000017 df H 20.850938 1.801532 17.893355 0.000142 -0.000155 0.000011 df H 17.992188 3.625816 17.900106 0.000152 0.000048 0.000054 df H 22.319305 14.967250 22.145626 0.000008 -0.000036 -0.000169 df H 21.092327 13.338495 24.860642 0.000308 0.000298 0.000504 df H 19.995255 16.454510 24.097939 0.000044 -0.000249 -0.000027 df binding energy -20.8282376Ha -566.76542eV -13070.177kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5268002Ha Electrostatic = -1.5593849Ha Exchange-correlation = 7.3432459Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3912206Ha ===================== Total DFT-D energy = -18979.0106476Ha Total Energy Binding E Time Iter Ef -18979.010648Ha -20.8282376Ha 158.7m 14 Df binding energy extrapolated to T=0K -20.8282376 Ha -566.76542 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 170 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.870052 11.190987 9.352042 2 S 7.635719 11.816365 11.358831 3 Au 8.386945 9.861953 4.645472 4 S 7.080627 10.196268 2.615849 5 Au 9.546934 12.869494 7.025885 6 Au 11.560947 14.104437 8.603648 7 Au 7.248790 13.407884 5.445541 8 Au 7.766896 8.160089 6.977839 9 Au 5.692499 9.306149 8.536854 10 Au 8.470041 5.911579 5.387884 11 Au 12.369403 11.924482 7.047099 12 Au 14.493259 10.719608 8.281102 13 Au 11.665069 14.252161 5.790452 14 Au 14.332363 10.705102 5.467087 15 Au 7.181347 11.087940 6.992391 16 S 4.710192 8.279966 10.472494 17 S 15.514526 10.095405 3.463946 18 Au 12.702029 8.972639 7.024254 19 Au 11.573214 10.348569 9.376262 20 S 12.703212 11.076194 11.408361 21 Au 10.696095 11.501763 4.692157 22 S 11.643102 12.499933 2.680205 23 Au 12.768624 6.591069 8.573282 24 S 11.322809 16.474470 4.842052 25 S 11.173053 15.367421 10.610633 26 Au 10.486121 6.992223 6.995307 27 S 14.014406 6.301489 10.603587 28 Au 12.874233 6.480641 5.762301 29 S 14.978963 5.652436 4.858054 30 S 16.614814 9.938708 9.196421 31 Au 8.394928 5.710675 8.204241 32 S 6.672370 4.248533 9.107201 33 S 7.340668 5.223845 3.375069 34 S 7.240606 14.685960 3.412397 35 Au 9.491761 8.419561 9.342282 36 S 9.537666 7.050329 11.358218 37 Au 10.963274 8.676849 4.660211 38 S 11.350414 7.371244 2.638144 39 Au 7.099585 13.511949 8.262055 40 Au 5.544554 9.314167 5.716771 41 S 3.780351 7.895766 4.842191 42 S 6.709450 15.716378 9.223267 43 Au 5.695556 6.270698 9.780848 44 Au 5.558952 6.552601 4.113751 45 Au 8.939885 15.543006 9.924124 46 Au 9.273069 15.597836 4.126006 47 Au 15.309539 8.133585 9.925403 48 Au 15.241546 7.873804 4.154101 49 Au 11.016794 5.330564 3.775424 50 S 10.639268 3.200466 4.721478 51 Au 11.063969 3.454956 7.019035 52 Au 10.504940 5.217009 10.244244 53 S 11.533053 3.305574 9.315367 54 Au 13.590559 13.207736 3.794380 55 S 15.606415 13.948537 4.772372 56 Au 15.126782 14.163673 7.062749 57 Au 13.839253 12.810657 10.281812 58 S 14.967926 14.661015 9.353390 59 Au 5.471906 11.503622 3.743290 60 S 3.797290 12.871337 4.693261 61 Au 3.801355 12.337167 6.979916 62 Au 5.570650 11.901672 10.222199 63 S 3.411607 11.977486 9.268573 64 Au 10.001612 10.000355 7.012861 65 C 3.069992 8.601239 3.297095 66 C 6.855151 3.469662 3.636247 67 C 2.911322 8.146130 10.107802 68 C 7.230235 3.454069 10.671695 69 C 2.656446 13.564186 9.810958 70 C 2.188597 12.223267 4.087591 71 C 8.052054 11.438947 1.674450 72 C 7.525686 10.240037 12.293894 73 C 5.715059 15.610600 10.767243 74 C 11.952411 17.012106 10.332948 75 C 12.310258 16.722017 3.308079 76 C 5.944550 15.979112 3.587438 77 C 12.197426 11.045088 1.706177 78 C 15.816426 15.695891 4.239705 79 C 16.707140 14.574261 9.937391 80 C 11.397469 11.973356 12.338895 81 C 17.056403 10.872289 10.718534 82 C 15.047768 4.802640 10.342500 83 C 14.709587 4.694042 3.310417 84 C 17.280491 10.526586 3.753851 85 C 9.804694 7.567594 1.663361 86 C 12.013640 2.122987 4.149123 87 C 10.542905 1.855410 9.855371 88 C 10.924972 7.751799 12.338269 89 H 2.815108 7.775998 2.620323 90 H 3.775194 9.286316 2.812653 91 H 2.158365 9.142957 3.577892 92 H 6.401408 3.320016 4.621106 93 H 7.767436 2.868619 3.545076 94 H 6.142068 3.202862 2.846852 95 H 2.469862 7.487179 10.864875 96 H 2.730805 7.743823 9.105638 97 H 2.489984 9.155030 10.190476 98 H 7.598898 2.453308 10.415850 99 H 6.368011 3.362917 11.343584 100 H 8.029292 4.032071 11.150094 101 H 2.627322 13.573020 10.907340 102 H 1.636834 13.595200 9.406514 103 H 3.234121 14.415515 9.440319 104 H 2.009546 11.212478 4.462128 105 H 2.214417 12.222780 2.991369 106 H 1.403577 12.901588 4.443331 107 H 7.387690 11.922988 0.947755 108 H 8.847978 10.897333 1.149146 109 H 8.497266 12.190068 2.334608 110 H 8.514487 10.043924 12.725357 111 H 7.235624 9.407460 11.645778 112 H 6.787645 10.364320 13.095422 113 H 5.813545 14.627542 11.243393 114 H 4.668332 15.787854 10.490120 115 H 6.048982 16.402334 11.447881 116 H 11.640379 17.447191 9.378471 117 H 13.037815 16.857279 10.343590 118 H 11.650976 17.663418 11.162116 119 H 11.730112 17.338860 2.611230 120 H 12.573945 15.767039 2.839173 121 H 13.223718 17.256588 3.596902 122 H 4.974285 15.473408 3.509054 123 H 6.076353 16.684738 2.758218 124 H 6.014547 16.501312 4.547118 125 H 12.774507 11.406935 0.848224 126 H 11.299752 10.521797 1.360475 127 H 12.804779 10.366794 2.311590 128 H 15.853013 15.714148 3.144982 129 H 16.765136 16.056638 4.653388 130 H 14.988440 16.311033 4.599340 131 H 17.223719 15.464572 9.558919 132 H 17.197377 13.668692 9.570690 133 H 16.697579 14.585713 11.033590 134 H 10.765391 11.218174 12.821702 135 H 10.786878 12.600115 11.680318 136 H 11.882955 12.594062 13.102542 137 H 17.797491 11.626940 10.424934 138 H 17.502693 10.179305 11.442434 139 H 16.173710 11.361700 11.146872 140 H 15.547592 4.824105 9.368767 141 H 14.376392 3.936533 10.396037 142 H 15.788380 4.763857 11.151163 143 H 14.678810 3.633652 3.589157 144 H 15.558273 4.869399 2.638317 145 H 13.768554 4.976717 2.824535 146 H 17.359229 11.618881 3.700334 147 H 17.867490 10.059705 2.954092 148 H 17.624422 10.170503 4.729751 149 H 9.756273 6.759665 0.922616 150 H 9.857565 8.535849 1.149818 151 H 8.916041 7.538669 2.301657 152 H 11.995697 2.100105 3.053071 153 H 11.827838 1.117477 4.545683 154 H 12.978851 2.494976 4.503295 155 H 10.536603 1.840054 10.951934 156 H 11.033841 0.953330 9.468756 157 H 9.521056 1.918699 9.472328 158 H 11.810868 7.920328 11.718960 159 H 11.161579 7.058427 13.155685 160 H 10.581033 8.707352 12.752080 ---------------------------------------------------------------------- Energy is -20.828237596 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.195 4.544 Dihedral: 7 39 9 40 -6.451 -5.496 Dihedral: 40 9 31 10 5.975 5.258 Dihedral: 10 31 23 28 -6.333 -5.341 Dihedral: 28 23 12 14 5.761 4.829 Dihedral: 14 12 6 13 -6.241 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 170 -18979.0106476 -0.0001042 0.001400 0.024876 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619291Ha -20.4368808Ha 1.44E-02 158.8m 1 Ef -18978.612691Ha -20.4302807Ha 1.13E-02 158.9m 2 Ef -18978.620314Ha -20.4379038Ha 2.47E-03 158.9m 3 Ef -18978.619628Ha -20.4372183Ha 1.21E-03 159.0m 4 Ef -18978.619513Ha -20.4371030Ha 7.99E-04 159.0m 5 Ef -18978.619479Ha -20.4370692Ha 5.57E-04 159.1m 6 Ef -18978.619477Ha -20.4370667Ha 9.10E-05 159.1m 7 Ef -18978.619497Ha -20.4370874Ha 3.77E-05 159.2m 8 Ef -18978.619501Ha -20.4370911Ha 1.87E-05 159.2m 9 Ef -18978.619503Ha -20.4370925Ha 1.04E-05 159.3m 10 Ef -18978.619504Ha -20.4370937Ha 5.38E-06 159.3m 11 Ef -18978.619505Ha -20.4370946Ha 2.45E-06 159.4m 12 Ef -18978.619505Ha -20.4370952Ha 1.07E-06 159.4m 13 Ef -18978.619505Ha -20.4370953Ha 6.42E-07 159.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16854Ha -4.586eV Energy of Lowest Unoccupied Molecular Orbital: -0.11480Ha -3.124eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.761011 21.152600 17.672002 -0.000051 0.000304 -0.000361 df S 14.430268 22.326799 21.467658 0.000317 0.000228 -0.000045 df Au 15.852217 18.636321 8.776628 0.000144 0.000350 0.000018 df S 13.381088 19.267741 4.943079 0.000510 -0.000387 -0.000134 df Au 18.041294 24.323810 13.278941 -0.000384 0.000351 -0.000097 df Au 21.848092 26.655512 16.257430 0.002650 0.004120 0.000348 df Au 13.699256 25.341510 10.294021 -0.003450 0.002656 -0.000060 df Au 14.679652 15.422028 13.184583 -0.000282 -0.000057 0.000294 df Au 10.757044 17.581465 16.127954 -0.004512 -0.000656 0.000128 df Au 16.000952 11.174490 10.185513 -0.000553 -0.004799 -0.000257 df Au 23.373574 22.537435 13.317289 0.000750 0.000151 -0.000095 df Au 27.385423 20.252928 15.654237 -0.005215 -0.001258 0.000245 df Au 22.042429 26.937536 10.943481 -0.002167 -0.004523 0.000218 df Au 27.085822 20.227540 10.335325 0.004614 0.001561 -0.000198 df Au 13.573070 20.953536 13.212210 -0.000110 0.000162 -0.000105 df S 8.892044 15.651769 19.781417 0.000820 -0.000280 0.000251 df S 29.326773 19.090100 6.549437 -0.000106 -0.000162 -0.000277 df Au 23.998380 16.958981 13.273659 0.000331 -0.000259 -0.000481 df Au 21.868714 19.559211 17.718329 -0.000376 0.000104 0.000159 df S 24.004599 20.933029 21.553793 0.000026 -0.000878 -0.000044 df Au 20.215187 21.733649 8.865960 -0.000464 -0.000119 0.000648 df S 21.998041 23.617950 5.059177 0.000346 0.000075 0.000063 df Au 24.132123 12.458906 16.199379 0.003663 -0.004679 0.000167 df S 21.394551 31.132993 9.143235 -0.000190 0.000297 -0.000093 df S 21.121779 29.042795 20.050247 -0.000365 -0.000354 0.000510 df Au 19.815222 13.214324 13.217791 -0.000266 -0.000234 -0.000328 df S 26.480460 11.901110 20.034918 -0.000515 0.000415 0.000268 df Au 24.333353 12.250656 10.885549 -0.002998 0.004767 -0.000389 df S 28.307683 10.691131 9.171449 0.000157 0.000306 0.000569 df S 31.394910 18.777607 17.386642 0.000747 0.000123 0.000662 df Au 15.858237 10.790933 15.507235 0.000707 0.004646 0.000147 df S 12.609536 8.029344 17.219756 -0.000260 -0.000251 -0.000410 df S 13.873060 9.862095 6.382591 -0.000192 0.000113 -0.000367 df S 13.673496 27.757031 6.450211 0.000560 -0.000230 -0.000188 df Au 17.939227 15.910349 17.651634 -0.000193 -0.000006 -0.000450 df S 18.026198 13.321979 21.464290 -0.000098 -0.000654 -0.000226 df Au 20.716746 16.394744 8.810697 -0.000178 -0.000301 0.000760 df S 21.447357 13.926797 4.986974 0.000234 0.000231 0.000326 df Au 13.414729 25.534983 15.611997 0.003455 -0.003586 0.000209 df Au 10.481360 17.596815 10.799011 0.005398 0.000329 -0.000647 df S 7.146030 14.918114 9.144963 0.000217 -0.000047 0.000758 df S 12.682278 29.697953 17.439362 -0.000374 0.000267 0.000365 df Au 10.756408 11.854371 18.488302 -0.000113 0.000319 -0.000093 df Au 10.504901 12.373435 7.770379 -0.000040 -0.000269 0.000111 df Au 16.899585 29.372929 18.759897 0.000044 0.000370 -0.000139 df Au 17.518125 29.478903 7.791953 -0.000190 0.000310 0.000206 df Au 28.930717 15.360922 18.758391 0.000213 -0.000056 0.000137 df Au 28.805908 14.888102 7.845112 0.000007 -0.000155 0.000044 df Au 20.817582 10.070418 7.134881 -0.000023 -0.000323 -0.000024 df S 20.110953 6.043702 8.922380 -0.000376 -0.000020 -0.000075 df Au 20.910482 6.523612 13.266043 0.000035 0.000112 0.000250 df Au 19.851663 9.856592 19.359155 0.000066 0.000259 0.000277 df S 21.790131 6.237325 17.607322 -0.000286 -0.000087 0.000472 df Au 25.679436 24.958601 7.167207 0.000278 -0.000232 -0.000482 df S 29.486865 26.363418 9.017051 -0.000211 -0.000945 0.000356 df Au 28.589349 26.767154 13.346453 -0.000208 -0.000104 -0.000097 df Au 26.155325 24.210071 19.428994 0.000251 0.000533 -0.000097 df S 28.294570 27.704438 17.673517 0.000156 0.000213 -0.000166 df Au 10.340514 21.737615 7.076958 -0.000521 0.000342 0.000174 df S 7.174439 24.317968 8.866431 0.000021 0.000232 0.000127 df Au 7.182736 23.316598 13.191206 0.000596 -0.000441 0.000122 df Au 10.528926 22.493009 19.319167 -0.000124 -0.000225 0.000314 df S 6.449728 22.643019 17.518866 -0.000072 -0.000146 0.000095 df Au 18.899565 18.898813 13.250957 -0.000442 -0.000193 0.000176 df C 5.810647 16.252644 6.220850 -0.000392 0.000230 -0.000360 df C 12.957574 6.548400 6.879797 -0.000032 -0.000881 -0.000328 df C 5.493647 15.396436 19.087739 -0.001033 0.000120 0.000205 df C 13.663670 6.536213 20.178685 0.000018 -0.000210 0.000308 df C 5.030031 25.645346 18.539657 -0.000300 0.000794 0.000165 df C 4.135202 23.086311 7.728717 -0.000357 -0.000087 -0.000195 df C 15.214581 21.617081 3.165476 0.000042 -0.000119 -0.000102 df C 14.220011 19.345295 23.229694 -0.000005 -0.000017 0.000063 df C 10.807565 29.493058 20.358156 0.000097 -0.000075 0.000215 df C 22.590583 32.151290 19.519032 0.000733 0.001251 0.000122 df C 23.260240 31.592476 6.243101 -0.000096 0.000198 -0.000120 df C 11.226448 30.200998 6.787621 -0.001043 0.000889 -0.000374 df C 23.051234 20.869452 3.222772 0.000354 -0.000207 -0.000913 df C 29.875590 29.667996 8.011391 0.000197 0.001167 -0.000045 df C 31.579008 27.531895 18.777803 0.000119 -0.000249 0.000030 df C 21.532985 22.631802 23.311017 -0.000716 0.000097 0.000211 df C 32.219616 20.541250 20.263247 0.000051 -0.000361 -0.000182 df C 28.433915 9.068016 19.538970 0.000352 -0.000398 0.000037 df C 27.793499 8.883659 6.243272 0.000102 -0.000128 -0.000082 df C 32.663351 19.897446 7.103024 0.001364 0.000558 -0.000231 df C 18.523076 14.298458 3.146897 -0.000090 0.000307 -0.000151 df C 22.712522 4.015309 7.844559 -0.000014 -0.000047 0.000152 df C 19.908530 3.505004 18.622044 0.000140 -0.000449 -0.000310 df C 20.652620 14.650285 23.309014 0.000366 0.000045 0.000366 df H 5.335529 14.696573 4.936673 0.000297 0.000088 0.000064 df H 7.146040 17.549274 5.314017 -0.000218 -0.000079 0.000159 df H 4.085255 17.273114 6.745893 0.000135 0.000012 0.000066 df H 12.094201 6.271172 8.738703 -0.000079 0.000052 -0.000384 df H 14.682994 5.413291 6.718466 -0.000273 0.000310 -0.000381 df H 11.615193 6.036864 5.385578 0.000205 0.000197 0.000297 df H 4.656947 14.156639 20.521668 0.000539 0.000317 -0.000257 df H 5.155068 14.628679 17.196487 -0.000511 -0.000037 0.000345 df H 4.696767 17.303495 19.233495 -0.000012 -0.000480 -0.000013 df H 14.358107 4.643415 19.699787 0.000279 0.000073 -0.000006 df H 12.035470 6.370158 21.449887 0.000242 -0.000002 -0.000405 df H 15.175986 7.628262 21.078342 0.000270 -0.000138 -0.000263 df H 4.976370 25.664462 20.610898 0.000007 0.000108 -0.000136 df H 3.102684 25.707343 17.778501 0.000070 -0.000381 0.000079 df H 6.124682 27.249305 17.834845 -0.000145 -0.000490 0.000058 df H 3.797615 21.178120 8.442328 0.000166 0.000557 -0.000139 df H 4.182774 23.080467 5.657438 0.000072 0.000012 0.000154 df H 2.652006 24.370130 8.397692 0.000205 0.000054 -0.000128 df H 13.962785 22.530737 1.788319 -0.000236 0.000272 0.000109 df H 16.722677 20.595827 2.177727 -0.000421 0.000360 0.000215 df H 16.049884 23.037204 4.415205 0.000247 -0.000115 0.000205 df H 16.087421 18.971728 24.044764 -0.000644 0.000044 -0.000112 df H 13.670645 17.776164 22.001115 -0.000079 0.000438 -0.000164 df H 12.826023 19.575456 24.745250 0.000281 -0.000362 -0.000338 df H 10.993507 27.632372 21.250903 -0.000178 -0.000320 -0.000027 df H 8.829198 29.830628 19.837097 -0.000005 0.000242 -0.000254 df H 11.439462 30.983585 21.650194 -0.000115 -0.000096 -0.000402 df H 21.993489 32.975898 17.719282 0.000074 0.000212 0.000521 df H 24.641098 31.858765 19.528087 -0.000713 0.000014 0.000129 df H 22.029466 33.380325 21.089734 0.000228 -0.000449 -0.000428 df H 22.164699 32.754298 4.922248 0.000127 -0.000256 -0.000116 df H 23.761332 29.785300 5.363584 0.000406 0.000414 -0.000115 df H 24.985756 32.604613 6.787565 0.000297 -0.000190 0.000254 df H 9.394093 29.242454 6.650820 0.000451 0.000102 0.000048 df H 11.467211 31.533678 5.218925 0.000292 -0.000546 0.000097 df H 11.367890 31.189454 8.599134 -0.000581 0.000139 -0.000480 df H 24.152237 21.552182 1.606948 -0.000629 -0.000246 0.000520 df H 21.356947 19.878642 2.563403 0.000529 0.000106 0.000278 df H 24.194327 19.588250 4.373451 -0.000203 0.000509 0.000234 df H 29.946574 29.705878 5.942419 -0.000041 0.000008 0.000745 df H 31.666978 30.351058 8.794437 -0.000649 -0.000390 -0.000550 df H 28.309432 30.826855 8.694093 0.000425 -0.000677 -0.000296 df H 32.558425 29.213813 18.066847 -0.000562 -0.000015 0.000303 df H 32.505098 25.821777 18.082751 -0.000247 0.000491 0.000072 df H 31.562526 27.550839 20.849141 0.000072 0.000121 -0.000320 df H 20.333154 21.204205 24.215544 0.000397 0.000085 0.000055 df H 20.388037 23.820734 22.062918 -0.000158 0.000493 -0.000460 df H 22.447612 23.801470 24.759232 0.000044 0.000334 0.000329 df H 33.622907 21.968024 19.716405 0.000151 0.000299 -0.000321 df H 33.056785 19.234376 21.637126 -0.000074 -0.000367 0.000099 df H 30.550683 21.468183 21.067856 -0.000116 0.000264 -0.000660 df H 29.374175 9.108115 17.697458 -0.000110 -0.000320 0.000352 df H 27.169313 7.429070 19.646031 0.000304 0.000226 -0.000033 df H 29.838978 8.996382 21.061492 -0.000176 0.000009 -0.000129 df H 27.742555 6.878547 6.766799 -0.000183 0.000088 0.000009 df H 29.389780 9.222499 4.965181 0.000203 0.000038 -0.000033 df H 26.009561 9.415287 5.334425 -0.000233 -0.000362 0.000163 df H 32.815097 21.961024 7.010337 -0.000091 -0.000680 0.000025 df H 33.772938 19.019766 5.589933 -0.000506 0.000147 0.000440 df H 33.311162 19.216714 8.944310 0.000115 0.000034 -0.000768 df H 18.439508 12.775527 1.742810 -0.000221 -0.000014 0.000026 df H 18.617120 16.132200 2.183768 -0.000181 -0.000359 -0.000415 df H 16.846641 14.232699 4.356273 -0.000139 -0.000158 0.000000 df H 22.676851 3.965672 5.773500 0.000220 -0.000183 0.000301 df H 22.367160 2.116062 8.598471 -0.000448 0.000449 -0.000366 df H 24.537332 4.723300 8.507141 -0.000015 -0.000171 -0.000300 df H 19.900131 3.468979 20.693608 -0.000076 0.000201 -0.000224 df H 20.826063 1.798423 17.885697 0.000044 0.000135 0.000170 df H 17.976565 3.635864 17.904760 0.000311 0.000059 0.000267 df H 22.323147 14.970804 22.134596 -0.000001 -0.000060 -0.000124 df H 21.104094 13.337603 24.849364 0.000158 0.000423 0.000268 df H 20.004510 16.453517 24.097553 0.000143 -0.000348 0.000057 df binding energy -20.8283439Ha -566.76832eV -13070.244kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5610137Ha Electrostatic = -1.5263588Ha Exchange-correlation = 7.3443548Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3912486Ha ===================== Total DFT-D energy = -18979.0107539Ha Total Energy Binding E Time Iter Ef -18979.010754Ha -20.8283439Ha 159.7m 15 Df binding energy extrapolated to T=0K -20.8283439 Ha -566.76832 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 171 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.869545 11.193474 9.351621 2 S 7.636169 11.814833 11.360195 3 Au 8.388632 9.861916 4.644392 4 S 7.080967 10.196049 2.615765 5 Au 9.547042 12.871606 7.026913 6 Au 11.561512 14.105489 8.603062 7 Au 7.249334 13.410150 5.447361 8 Au 7.768138 8.160986 6.976981 9 Au 5.692383 9.303711 8.534545 10 Au 8.467339 5.913286 5.389941 11 Au 12.368763 11.926297 7.047206 12 Au 14.491742 10.717388 8.283865 13 Au 11.664351 14.254730 5.791041 14 Au 14.333200 10.703953 5.469218 15 Au 7.182559 11.088134 6.991600 16 S 4.705467 8.282560 10.467875 17 S 15.519060 10.102046 3.465813 18 Au 12.699396 8.974306 7.024118 19 Au 11.572425 10.350288 9.376136 20 S 12.702687 11.077282 11.405776 21 Au 10.697416 11.500952 4.691664 22 S 11.640862 12.498081 2.677201 23 Au 12.770170 6.592969 8.572342 24 S 11.321509 16.474870 4.838391 25 S 11.177164 15.368785 10.610134 26 Au 10.485764 6.992719 6.994554 27 S 14.012856 6.297796 10.602022 28 Au 12.876656 6.482768 5.760385 29 S 14.979781 5.657503 4.853322 30 S 16.613471 9.936682 9.200615 31 Au 8.391818 5.710316 8.206075 32 S 6.672679 4.248946 9.112302 33 S 7.341307 5.218796 3.377522 34 S 7.235702 14.688388 3.413305 35 Au 9.493030 8.419394 9.340842 36 S 9.539053 7.049688 11.358413 37 Au 10.962830 8.675725 4.662420 38 S 11.349452 7.369744 2.638993 39 Au 7.098769 13.512531 8.261513 40 Au 5.546497 9.311834 5.714590 41 S 3.781516 7.894326 4.839306 42 S 6.711173 15.715480 9.228513 43 Au 5.692046 6.273063 9.783588 44 Au 5.558954 6.547740 4.111907 45 Au 8.942875 15.543484 9.927310 46 Au 9.270193 15.599564 4.123324 47 Au 15.309476 8.128650 9.926513 48 Au 15.243430 7.878444 4.151455 49 Au 11.016190 5.329036 3.775617 50 S 10.642258 3.198189 4.721520 51 Au 11.065350 3.452147 7.020088 52 Au 10.505048 5.215884 10.244424 53 S 11.530841 3.300650 9.317394 54 Au 13.588973 13.207523 3.792723 55 S 15.603777 13.950920 4.771618 56 Au 15.128832 14.164568 7.062639 57 Au 13.840802 12.811418 10.281381 58 S 14.972842 14.660557 9.352422 59 Au 5.471964 11.503051 3.744965 60 S 3.796549 12.868515 4.691913 61 Au 3.800940 12.338612 6.980485 62 Au 5.571668 11.902788 10.223263 63 S 3.413049 11.982170 9.270585 64 Au 10.001219 10.000821 7.012104 65 C 3.074862 8.600529 3.291932 66 C 6.856853 3.465264 3.640632 67 C 2.907113 8.147443 10.100797 68 C 7.230503 3.458815 10.678100 69 C 2.661778 13.570933 9.810764 70 C 2.188255 12.216749 4.089861 71 C 8.051209 11.439267 1.675098 72 C 7.524906 10.237089 12.292625 73 C 5.719117 15.607054 10.773072 74 C 11.954422 17.013730 10.329027 75 C 12.308789 16.718019 3.303707 76 C 5.940780 15.981680 3.591854 77 C 12.198188 11.043639 1.705418 78 C 15.809481 15.699627 4.239446 79 C 16.710891 14.569251 9.936786 80 C 11.394765 11.976234 12.335659 81 C 17.049886 10.869962 10.722848 82 C 15.046580 4.798588 10.339578 83 C 14.707686 4.701030 3.303797 84 C 17.284701 10.529275 3.758758 85 C 9.801990 7.566418 1.665266 86 C 12.018949 2.124810 4.151162 87 C 10.535141 1.854768 9.854362 88 C 10.928896 7.752597 12.334599 89 H 2.823440 7.777091 2.612375 90 H 3.781522 9.286676 2.812057 91 H 2.161824 9.140538 3.569773 92 H 6.399976 3.318561 4.624323 93 H 7.769906 2.864590 3.555259 94 H 6.146495 3.194571 2.849925 95 H 2.464350 7.491371 10.859599 96 H 2.727945 7.741164 9.099989 97 H 2.485422 9.156615 10.177927 98 H 7.597983 2.457189 10.424679 99 H 6.368897 3.370942 11.350792 100 H 8.030786 4.036702 11.154178 101 H 2.633382 13.581049 10.906817 102 H 1.641870 13.603740 9.407977 103 H 3.241042 14.419711 9.437794 104 H 2.009611 11.206978 4.467488 105 H 2.213429 12.213657 2.993787 106 H 1.403381 12.896117 4.443867 107 H 7.388788 11.922753 0.946338 108 H 8.849260 10.898842 1.152403 109 H 8.493233 12.190763 2.336426 110 H 8.513096 10.039406 12.723941 111 H 7.234194 9.406741 11.642489 112 H 6.787239 10.358885 13.094622 113 H 5.817513 14.622421 11.245494 114 H 4.672210 15.785688 10.497340 115 H 6.053503 16.395807 11.456789 116 H 11.638453 17.450093 9.376640 117 H 13.039507 16.858933 10.333819 118 H 11.657491 17.664107 11.160207 119 H 11.729053 17.332828 2.604741 120 H 12.573955 15.761702 2.838287 121 H 13.221892 17.253618 3.591825 122 H 4.971140 15.474440 3.519462 123 H 6.068187 16.686904 2.761736 124 H 6.015628 16.504748 4.550466 125 H 12.780813 11.404924 0.850360 126 H 11.301610 10.519324 1.356494 127 H 12.803086 10.365656 2.314331 128 H 15.847044 15.719674 3.144593 129 H 16.757443 16.061088 4.653816 130 H 14.980707 16.312869 4.600716 131 H 17.229176 15.459284 9.560564 132 H 17.200957 13.664296 9.568980 133 H 16.702170 14.579276 11.032890 134 H 10.759841 11.220782 12.814314 135 H 10.788885 12.605390 11.675194 136 H 11.878765 12.595195 13.102021 137 H 17.792476 11.624978 10.433472 138 H 17.492897 10.178393 11.449874 139 H 16.166725 11.360473 11.148629 140 H 15.544144 4.819807 9.365091 141 H 14.377382 3.931294 10.396232 142 H 15.790107 4.760681 11.145262 143 H 14.680728 3.639970 3.580836 144 H 15.552402 4.880336 2.627461 145 H 13.763667 4.982355 2.822856 146 H 17.365002 11.621274 3.709711 147 H 17.871869 10.064827 2.958065 148 H 17.627508 10.169047 4.733125 149 H 9.757767 6.760518 0.922255 150 H 9.851756 8.536792 1.155600 151 H 8.914859 7.531620 2.305240 152 H 12.000073 2.098543 3.055205 153 H 11.836191 1.119772 4.550115 154 H 12.984597 2.499463 4.501785 155 H 10.530696 1.835704 10.950586 156 H 11.020678 0.951685 9.464703 157 H 9.512788 1.924016 9.474791 158 H 11.812901 7.922208 11.713124 159 H 11.167806 7.057955 13.149717 160 H 10.585931 8.706826 12.751876 ---------------------------------------------------------------------- Energy is -20.828343892 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.202 4.544 Dihedral: 7 39 9 40 -6.431 -5.496 Dihedral: 40 9 31 10 5.972 5.258 Dihedral: 10 31 23 28 -6.370 -5.341 Dihedral: 28 23 12 14 5.738 4.829 Dihedral: 14 12 6 13 -6.193 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 171 -18979.0107539 -0.0001063 0.001364 0.025813 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619345Ha -20.4369353Ha 1.44E-02 159.8m 1 Ef -18978.612730Ha -20.4303203Ha 1.13E-02 159.8m 2 Ef -18978.620376Ha -20.4379663Ha 2.48E-03 159.9m 3 Ef -18978.619680Ha -20.4372696Ha 1.22E-03 159.9m 4 Ef -18978.619563Ha -20.4371527Ha 8.17E-04 160.0m 5 Ef -18978.619525Ha -20.4371154Ha 5.63E-04 160.0m 6 Ef -18978.619521Ha -20.4371107Ha 9.08E-05 160.1m 7 Ef -18978.619541Ha -20.4371312Ha 3.78E-05 160.1m 8 Ef -18978.619545Ha -20.4371353Ha 1.89E-05 160.2m 9 Ef -18978.619547Ha -20.4371368Ha 1.04E-05 160.2m 10 Ef -18978.619548Ha -20.4371377Ha 6.07E-06 160.3m 11 Ef -18978.619549Ha -20.4371386Ha 2.57E-06 160.3m 12 Ef -18978.619549Ha -20.4371391Ha 1.14E-06 160.4m 13 Ef -18978.619549Ha -20.4371393Ha 6.83E-07 160.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16854Ha -4.586eV Energy of Lowest Unoccupied Molecular Orbital: -0.11485Ha -3.125eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.758835 21.157865 17.671450 -0.000130 0.000541 -0.000353 df S 14.429896 22.321896 21.471842 0.000218 0.000114 -0.000085 df Au 15.855661 18.636957 8.773512 0.000263 0.000292 0.000003 df S 13.381523 19.270402 4.942094 0.000569 -0.000195 -0.000141 df Au 18.042156 24.327717 13.280637 -0.000348 0.000469 0.000038 df Au 21.848401 26.657017 16.256931 0.002574 0.004051 0.000290 df Au 13.699811 25.345400 10.297192 -0.003402 0.002644 0.000063 df Au 14.683105 15.422870 13.182833 -0.000236 -0.000034 0.000150 df Au 10.755813 17.577845 16.122452 -0.004597 -0.000892 0.000371 df Au 15.995675 11.176274 10.188572 -0.000739 -0.004622 -0.000310 df Au 23.371802 22.540674 13.318784 0.000486 0.000295 -0.000024 df Au 27.383102 20.248627 15.659707 -0.005077 -0.001318 0.000419 df Au 22.042793 26.943009 10.944365 -0.002178 -0.004317 0.000290 df Au 27.088767 20.227321 10.339647 0.004694 0.001438 -0.000342 df Au 13.575296 20.953191 13.209847 -0.000006 0.000236 -0.000081 df S 8.882095 15.657592 19.771254 0.000703 -0.000308 -0.000226 df S 29.334994 19.102435 6.554333 0.000293 0.000115 -0.000108 df Au 23.993824 16.962428 13.273928 0.000155 -0.000152 -0.000458 df Au 21.867515 19.563368 17.719221 -0.000227 0.000184 0.000355 df S 24.002777 20.938819 21.550359 0.000285 -0.000954 -0.000617 df Au 20.219214 21.733824 8.864662 -0.000354 -0.000160 0.000575 df S 21.994139 23.612603 5.052155 0.000063 -0.000269 -0.000281 df Au 24.135291 12.460780 16.196298 0.003898 -0.004601 0.000440 df S 21.392923 31.132583 9.135426 0.000003 0.000286 0.000022 df S 21.129519 29.045689 20.048823 -0.000204 -0.000157 0.000397 df Au 19.815215 13.216048 13.216730 -0.000212 0.000054 -0.000408 df S 26.477854 11.893771 20.030532 -0.000546 0.000674 -0.000043 df Au 24.336981 12.254529 10.881479 -0.002753 0.004636 -0.000563 df S 28.308256 10.699572 9.160193 0.000040 0.000492 0.000684 df S 31.391320 18.773607 17.394842 0.000729 0.000136 0.000674 df Au 15.854377 10.788874 15.510161 0.000386 0.004311 0.000307 df S 12.611115 8.030963 17.231709 0.000141 -0.000594 -0.000322 df S 13.874180 9.852334 6.387496 -0.000292 -0.000085 -0.000051 df S 13.663690 27.761590 6.452969 0.000087 0.000028 -0.000090 df Au 17.941822 15.911092 17.650863 -0.000091 -0.000027 -0.000558 df S 18.031066 13.322030 21.466464 -0.000092 -0.000847 0.000098 df Au 20.716110 16.394681 8.811981 -0.000308 -0.000151 0.001026 df S 21.443507 13.922922 4.986777 0.000291 -0.000068 0.000251 df Au 13.412254 25.535168 15.611642 0.003403 -0.003493 0.000105 df Au 10.485043 17.592313 10.794670 0.005364 0.000280 -0.000645 df S 7.148507 14.916135 9.137520 0.000181 0.000071 0.000805 df S 12.685763 29.693894 17.449731 -0.000508 0.000064 0.000366 df Au 10.750722 11.858907 18.494039 -0.000330 0.000729 0.000142 df Au 10.505493 12.365340 7.766821 0.000074 -0.000414 -0.000016 df Au 16.905169 29.371715 18.765656 0.000146 0.000399 -0.000080 df Au 17.513104 29.480647 7.787286 -0.000227 0.000329 0.000134 df Au 28.929481 15.352092 18.760427 0.000107 -0.000331 0.000190 df Au 28.808963 14.896707 7.839937 0.000012 -0.000354 0.000063 df Au 20.816707 10.068399 7.135803 0.000001 -0.000203 -0.000103 df S 20.117876 6.039581 8.922489 -0.000237 -0.000272 -0.000302 df Au 20.913384 6.517096 13.267564 0.000088 0.000077 0.000240 df Au 19.851389 9.854502 19.359167 -0.000056 0.000372 0.000303 df S 21.785547 6.228255 17.610673 -0.000237 -0.000508 0.000523 df Au 25.676024 24.959005 7.163460 0.000487 -0.000164 -0.000467 df S 29.481653 26.370080 9.014527 -0.000026 -0.000797 0.000538 df Au 28.593772 26.769984 13.345700 -0.000166 -0.000050 0.000054 df Au 26.158048 24.211392 19.428320 0.000173 0.000255 0.000064 df S 28.304380 27.702781 17.671671 0.000316 0.000337 -0.000420 df Au 10.341357 21.736580 7.079252 -0.000601 0.000434 0.000302 df S 7.172171 24.311447 8.863628 0.000142 0.000089 -0.000299 df Au 7.180910 23.320749 13.192556 0.000481 -0.000424 0.000144 df Au 10.530755 22.495080 19.322396 -0.000116 -0.000189 0.000331 df S 6.452883 22.652759 17.523052 -0.000016 0.000024 0.000390 df Au 18.899919 18.900114 13.249597 -0.000350 -0.000417 0.000019 df C 5.820864 16.251492 6.210413 -0.000371 0.000196 -0.000327 df C 12.960658 6.541073 6.888754 0.000001 -0.000365 -0.000359 df C 5.486921 15.398555 19.073574 -0.000513 0.000045 0.000215 df C 13.664063 6.545332 20.192487 -0.000041 -0.000026 0.000082 df C 5.041215 25.658500 18.538818 -0.000226 0.000517 0.000132 df C 4.134150 23.072860 7.733328 -0.000109 -0.000009 -0.000079 df C 15.214680 21.620306 3.167097 -0.000092 -0.000039 -0.000003 df C 14.218445 19.337273 23.227385 0.000027 0.000070 -0.000036 df C 10.815733 29.485930 20.370769 0.000225 -0.000099 0.000085 df C 22.593158 32.152689 19.511090 0.000339 0.000730 0.000099 df C 23.257224 31.584273 6.233078 -0.000168 0.000126 -0.000113 df C 11.220832 30.204796 6.796494 -0.000602 0.000580 -0.000368 df C 23.052711 20.864298 3.222295 0.000039 0.000275 -0.000375 df C 29.861451 29.675208 8.011342 0.000006 0.000584 -0.000086 df C 31.586825 27.521670 18.776506 -0.000285 -0.000207 -0.000071 df C 21.526899 22.638906 23.304840 -0.000843 0.000386 0.000320 df C 32.207103 20.537608 20.272801 -0.000093 -0.000532 -0.000570 df C 28.431027 9.060891 19.532722 0.000152 -0.000370 -0.000012 df C 27.789528 8.896496 6.229157 0.000158 -0.000142 -0.000087 df C 32.669356 19.901936 7.113009 0.000708 0.000265 -0.000238 df C 18.515742 14.295507 3.150587 -0.000518 0.000255 -0.000339 df C 22.723910 4.018862 7.848413 -0.000367 0.000246 0.000299 df C 19.892350 3.504147 18.620208 0.000254 -0.000283 -0.000321 df C 20.661787 14.652610 23.302502 0.000360 0.000146 0.000246 df H 5.351648 14.698240 4.921028 0.000203 0.000221 0.000058 df H 7.159068 17.550622 5.311860 -0.000166 -0.000152 0.000249 df H 4.091829 17.268469 6.729382 0.000153 -0.000100 -0.000025 df H 12.092454 6.268768 8.746115 -0.000016 0.000132 -0.000373 df H 14.687435 5.405344 6.737610 -0.000098 0.000149 -0.000330 df H 11.622893 6.021298 5.391889 0.000009 0.000050 0.000095 df H 4.646352 14.163591 20.510721 0.000380 0.000162 -0.000047 df H 5.151414 14.624411 17.184075 -0.000502 -0.000019 0.000266 df H 4.688006 17.306262 19.210399 -0.000110 -0.000272 -0.000024 df H 14.354099 4.649606 19.718261 0.000295 0.000039 -0.000088 df H 12.037027 6.386171 21.466573 0.000177 -0.000021 -0.000315 df H 15.179469 7.636953 21.087281 0.000233 -0.000124 -0.000320 df H 4.988153 25.681730 20.609863 -0.000061 0.000067 -0.000216 df H 3.113122 25.724832 17.780357 0.000127 -0.000329 0.000154 df H 6.138242 27.259281 17.829606 -0.000120 -0.000429 -0.000035 df H 3.796234 21.166152 8.453109 0.000039 0.000318 -0.000063 df H 4.180449 23.061400 5.661839 0.000112 0.000082 0.000099 df H 2.650573 24.358728 8.398650 0.000133 0.000146 -0.000114 df H 13.967294 22.534324 1.786535 -0.000079 0.000290 0.000124 df H 16.726092 20.600236 2.182960 -0.000415 0.000308 0.000178 df H 16.044907 23.039610 4.419847 0.000063 -0.000327 0.000150 df H 16.085606 18.960359 24.041953 -0.000601 0.000056 -0.000033 df H 13.667414 17.772503 21.994327 -0.000130 0.000540 -0.000163 df H 12.824667 19.562749 24.744140 0.000259 -0.000455 -0.000266 df H 11.000794 27.621717 21.255979 -0.000080 -0.000275 -0.000104 df H 8.837009 29.828441 19.853276 -0.000098 0.000297 -0.000300 df H 11.450622 30.970042 21.669497 -0.000160 -0.000056 -0.000174 df H 21.989081 32.979389 17.714196 0.000119 0.000288 0.000409 df H 24.644418 31.861401 19.509234 -0.000576 0.000021 0.000083 df H 22.041698 33.382400 21.085774 0.000234 -0.000306 -0.000231 df H 22.161134 32.741485 4.907670 0.000069 -0.000066 -0.000235 df H 23.761162 29.773363 5.361636 0.000441 0.000184 -0.000086 df H 24.980808 32.601149 6.775609 0.000326 -0.000112 0.000350 df H 9.388240 29.244518 6.669171 0.000395 -0.000070 0.000028 df H 11.452445 31.537994 5.225741 0.000236 -0.000310 -0.000061 df H 11.370236 31.195062 8.606528 -0.000516 0.000133 -0.000449 df H 24.163092 21.545504 1.609835 -0.000120 -0.000052 0.000143 df H 21.360191 19.870537 2.557511 0.000001 -0.000195 0.000172 df H 24.194016 19.583711 4.377146 0.000053 0.000367 0.000328 df H 29.934342 29.718628 5.941137 0.000069 0.000088 0.000252 df H 31.652249 30.359615 8.797149 -0.000408 -0.000374 -0.000356 df H 28.294024 30.832485 8.698282 0.000105 -0.000335 -0.000038 df H 32.570709 29.202743 18.069602 -0.000530 -0.000053 0.000314 df H 32.512920 25.811825 18.079507 -0.000069 0.000435 0.000084 df H 31.571435 27.536829 20.848160 0.000157 0.000114 -0.000238 df H 20.321341 21.210754 24.201884 0.000269 -0.000044 0.000111 df H 20.389416 23.830329 22.053344 -0.000002 0.000420 -0.000408 df H 22.436194 23.806546 24.757953 -0.000105 0.000406 0.000346 df H 33.615485 21.962908 19.734270 0.000269 0.000379 -0.000191 df H 33.036493 19.232968 21.653572 -0.000103 -0.000220 0.000203 df H 30.536746 21.467371 21.071371 -0.000098 0.000252 -0.000566 df H 29.367791 9.102202 17.689759 -0.000094 -0.000229 0.000464 df H 27.170177 7.419301 19.644483 0.000409 0.000128 0.000040 df H 29.841208 8.990495 21.050688 -0.000120 -0.000064 -0.000202 df H 27.746963 6.889805 6.749351 -0.000168 -0.000064 0.000106 df H 29.378338 9.243474 4.943061 0.000257 0.000066 -0.000226 df H 25.999722 9.425967 5.330075 -0.000311 -0.000243 0.000169 df H 32.825707 21.966052 7.027524 -0.000045 -0.000536 0.000027 df H 33.781259 19.029036 5.597825 -0.000331 0.000110 0.000290 df H 33.315853 19.214650 8.952542 0.000145 0.000045 -0.000720 df H 18.438531 12.776425 1.742630 -0.000018 0.000030 0.000143 df H 18.605097 16.133227 2.194225 -0.000124 -0.000239 -0.000444 df H 16.842802 14.220654 4.363797 0.000012 -0.000186 0.000114 df H 22.686787 3.964467 5.777350 0.000218 -0.000144 0.000282 df H 22.385227 2.119897 8.606821 -0.000450 0.000388 -0.000301 df H 24.548838 4.731959 8.506582 0.000160 -0.000225 -0.000318 df H 19.885919 3.460849 20.691183 -0.000109 0.000132 -0.000417 df H 20.800250 1.795412 17.878305 -0.000042 0.000308 0.000235 df H 17.959988 3.644621 17.906624 0.000365 0.000005 0.000375 df H 22.328987 14.974776 22.123904 0.000036 -0.000088 -0.000117 df H 21.118055 13.337537 24.838938 0.000045 0.000436 0.000120 df H 20.015485 16.454029 24.097085 0.000169 -0.000313 0.000168 df binding energy -20.8284291Ha -566.77064eV -13070.298kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6003751Ha Electrostatic = -1.4872122Ha Exchange-correlation = 7.3445257Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3912898Ha ===================== Total DFT-D energy = -18979.0108392Ha Total Energy Binding E Time Iter Ef -18979.010839Ha -20.8284291Ha 160.6m 15 Df binding energy extrapolated to T=0K -20.8284291 Ha -566.77064 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 172 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.868394 11.196260 9.351329 2 S 7.635972 11.812239 11.362410 3 Au 8.390454 9.862253 4.642742 4 S 7.081197 10.197458 2.615244 5 Au 9.547498 12.873673 7.027811 6 Au 11.561676 14.106286 8.602798 7 Au 7.249628 13.412208 5.449040 8 Au 7.769965 8.161431 6.976055 9 Au 5.691731 9.301795 8.531634 10 Au 8.464547 5.914230 5.391560 11 Au 12.367825 11.928011 7.047997 12 Au 14.490514 10.715112 8.286760 13 Au 11.664544 14.257626 5.791508 14 Au 14.334758 10.703837 5.471505 15 Au 7.183737 11.087951 6.990350 16 S 4.700202 8.285641 10.462497 17 S 15.523410 10.108573 3.468404 18 Au 12.696985 8.976130 7.024260 19 Au 11.571791 10.352489 9.376608 20 S 12.701723 11.080346 11.403959 21 Au 10.699547 11.501044 4.690977 22 S 11.638797 12.495252 2.673486 23 Au 12.771846 6.593961 8.570712 24 S 11.320647 16.474653 4.834259 25 S 11.181260 15.370317 10.609380 26 Au 10.485760 6.993632 6.993992 27 S 14.011477 6.293912 10.599701 28 Au 12.878576 6.484817 5.758230 29 S 14.980084 5.661970 4.847365 30 S 16.611571 9.934565 9.204954 31 Au 8.389775 5.709226 8.207624 32 S 6.673515 4.249803 9.118628 33 S 7.341900 5.213631 3.380117 34 S 7.230513 14.690801 3.414764 35 Au 9.494403 8.419787 9.340435 36 S 9.541629 7.049715 11.359563 37 Au 10.962493 8.675692 4.663100 38 S 11.347415 7.367693 2.638889 39 Au 7.097459 13.512629 8.261325 40 Au 5.548446 9.309451 5.712293 41 S 3.782827 7.893279 4.835367 42 S 6.713016 15.713332 9.234000 43 Au 5.689037 6.275463 9.786624 44 Au 5.559268 6.543456 4.110025 45 Au 8.945830 15.542842 9.930357 46 Au 9.267536 15.600486 4.120854 47 Au 15.308822 8.123977 9.927591 48 Au 15.245047 7.882998 4.148716 49 Au 11.015727 5.327967 3.776104 50 S 10.645921 3.196009 4.721578 51 Au 11.066886 3.448699 7.020893 52 Au 10.504903 5.214778 10.244430 53 S 11.528415 3.295851 9.319167 54 Au 13.587167 13.207737 3.790740 55 S 15.601019 13.954445 4.770282 56 Au 15.131172 14.166065 7.062240 57 Au 13.842243 12.812117 10.281024 58 S 14.978033 14.659681 9.351446 59 Au 5.472411 11.502503 3.746179 60 S 3.795349 12.865064 4.690430 61 Au 3.799974 12.340809 6.981200 62 Au 5.572635 11.903884 10.224971 63 S 3.414719 11.987324 9.272800 64 Au 10.001406 10.001510 7.011385 65 C 3.080269 8.599919 3.286409 66 C 6.858485 3.461387 3.645372 67 C 2.903553 8.148564 10.093301 68 C 7.230711 3.463641 10.685404 69 C 2.667696 13.577894 9.810320 70 C 2.187698 12.209631 4.092301 71 C 8.051262 11.440973 1.675956 72 C 7.524077 10.232844 12.291403 73 C 5.723439 15.603282 10.779747 74 C 11.955784 17.014470 10.324824 75 C 12.307193 16.713678 3.298403 76 C 5.937809 15.983690 3.596550 77 C 12.198970 11.040911 1.705165 78 C 15.801999 15.703444 4.239420 79 C 16.715028 14.563841 9.936099 80 C 11.391544 11.979993 12.332390 81 C 17.043265 10.868034 10.727904 82 C 15.045051 4.794817 10.336271 83 C 14.705585 4.707823 3.296328 84 C 17.287879 10.531651 3.764042 85 C 9.798109 7.564856 1.667219 86 C 12.024975 2.126690 4.153201 87 C 10.526578 1.854315 9.853390 88 C 10.933747 7.753827 12.331153 89 H 2.831970 7.777973 2.604096 90 H 3.788415 9.287389 2.810915 91 H 2.165302 9.138081 3.561036 92 H 6.399051 3.317289 4.628245 93 H 7.772256 2.860385 3.565390 94 H 6.150570 3.186333 2.853265 95 H 2.458744 7.495049 10.853806 96 H 2.726011 7.738905 9.093421 97 H 2.480786 9.158079 10.165705 98 H 7.595862 2.460466 10.434454 99 H 6.369720 3.379416 11.359621 100 H 8.032629 4.041301 11.158908 101 H 2.639617 13.590186 10.906270 102 H 1.647393 13.612995 9.408960 103 H 3.248218 14.424990 9.435021 104 H 2.008881 11.200645 4.473193 105 H 2.212198 12.203567 2.996116 106 H 1.402623 12.890084 4.444374 107 H 7.391174 11.924651 0.945394 108 H 8.851067 10.901176 1.155173 109 H 8.490599 12.192037 2.338882 110 H 8.512136 10.033390 12.722454 111 H 7.232484 9.404804 11.638897 112 H 6.786522 10.352161 13.094035 113 H 5.821369 14.616783 11.248180 114 H 4.676344 15.784531 10.505901 115 H 6.059408 16.388640 11.467004 116 H 11.636120 17.451941 9.373949 117 H 13.041265 16.860327 10.323842 118 H 11.663964 17.665205 11.158111 119 H 11.727167 17.326048 2.597027 120 H 12.573866 15.755385 2.837255 121 H 13.219274 17.251785 3.585498 122 H 4.968043 15.475532 3.529173 123 H 6.060373 16.689188 2.765343 124 H 6.016870 16.507716 4.554378 125 H 12.786558 11.401390 0.851888 126 H 11.303326 10.515035 1.353377 127 H 12.802922 10.363254 2.316286 128 H 15.840572 15.726421 3.143914 129 H 16.749649 16.065616 4.655251 130 H 14.972553 16.315848 4.602933 131 H 17.235677 15.453426 9.562021 132 H 17.205096 13.659030 9.567263 133 H 16.706884 14.571863 11.032371 134 H 10.753590 11.224248 12.807085 135 H 10.789614 12.610467 11.670127 136 H 11.872723 12.597882 13.101344 137 H 17.788549 11.622270 10.442926 138 H 17.482159 10.177648 11.458577 139 H 16.159350 11.360044 11.150489 140 H 15.540766 4.816678 9.361017 141 H 14.377838 3.926125 10.395413 142 H 15.791287 4.757565 11.139544 143 H 14.683061 3.645928 3.571602 144 H 15.546347 4.891436 2.615755 145 H 13.758460 4.988007 2.820554 146 H 17.370616 11.623934 3.718806 147 H 17.876272 10.069732 2.962242 148 H 17.629990 10.167955 4.737481 149 H 9.757250 6.760993 0.922160 150 H 9.845393 8.537336 1.161134 151 H 8.912827 7.525246 2.309222 152 H 12.005331 2.097906 3.057242 153 H 11.845752 1.121801 4.554533 154 H 12.990686 2.504045 4.501489 155 H 10.523175 1.831402 10.949303 156 H 11.007018 0.950091 9.460791 157 H 9.504017 1.928651 9.475777 158 H 11.815991 7.924310 11.707466 159 H 11.175194 7.057921 13.144200 160 H 10.591738 8.707097 12.751628 ---------------------------------------------------------------------- Energy is -20.828429128 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.211 4.544 Dihedral: 7 39 9 40 -6.399 -5.496 Dihedral: 40 9 31 10 5.949 5.258 Dihedral: 10 31 23 28 -6.392 -5.341 Dihedral: 28 23 12 14 5.698 4.829 Dihedral: 14 12 6 13 -6.150 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 172 -18979.0108392 -0.0000852 0.001026 0.014399 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619471Ha -20.4370613Ha 1.44E-02 160.7m 1 Ef -18978.612753Ha -20.4303431Ha 1.13E-02 160.8m 2 Ef -18978.620394Ha -20.4379843Ha 2.49E-03 160.8m 3 Ef -18978.619685Ha -20.4372753Ha 1.22E-03 160.9m 4 Ef -18978.619570Ha -20.4371604Ha 8.20E-04 160.9m 5 Ef -18978.619533Ha -20.4371227Ha 5.67E-04 161.0m 6 Ef -18978.619528Ha -20.4371183Ha 9.08E-05 161.0m 7 Ef -18978.619549Ha -20.4371391Ha 3.78E-05 161.1m 8 Ef -18978.619553Ha -20.4371434Ha 1.89E-05 161.1m 9 Ef -18978.619555Ha -20.4371449Ha 1.05E-05 161.2m 10 Ef -18978.619556Ha -20.4371458Ha 6.15E-06 161.2m 11 Ef -18978.619557Ha -20.4371467Ha 2.58E-06 161.3m 12 Ef -18978.619557Ha -20.4371472Ha 1.17E-06 161.3m 13 Ef -18978.619557Ha -20.4371474Ha 6.98E-07 161.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16855Ha -4.586eV Energy of Lowest Unoccupied Molecular Orbital: -0.11486Ha -3.125eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.757195 21.163707 17.672078 -0.000194 0.000731 -0.000336 df S 14.428747 22.320775 21.476111 0.000057 -0.000016 -0.000060 df Au 15.859001 18.637197 8.769901 0.000312 0.000249 -0.000070 df S 13.379458 19.271388 4.941699 0.000409 0.000075 -0.000074 df Au 18.043034 24.330891 13.281614 -0.000244 0.000550 0.000144 df Au 21.847600 26.658073 16.257720 0.002493 0.004040 0.000319 df Au 13.699730 25.348062 10.298366 -0.003395 0.002733 0.000027 df Au 14.686541 15.423675 13.182023 -0.000194 -0.000064 0.000061 df Au 10.753964 17.575468 16.117875 -0.004672 -0.001037 0.000508 df Au 15.991104 11.177296 10.190528 -0.000957 -0.004568 -0.000450 df Au 23.369404 22.543226 13.321236 0.000253 0.000383 0.000080 df Au 27.381385 20.245667 15.663298 -0.004924 -0.001416 0.000585 df Au 22.043774 26.947835 10.945421 -0.002192 -0.004067 0.000258 df Au 27.090786 20.228676 10.342588 0.004837 0.001338 -0.000524 df Au 13.577579 20.951784 13.207651 0.000023 0.000183 -0.000073 df S 8.874876 15.662907 19.764243 0.000309 -0.000227 -0.000605 df S 29.338126 19.109802 6.558535 0.000619 0.000273 0.000109 df Au 23.990363 16.965817 13.274760 0.000041 -0.000047 -0.000391 df Au 21.866936 19.566447 17.720687 -0.000122 0.000230 0.000457 df S 24.004459 20.944228 21.548069 0.000347 -0.000649 -0.000870 df Au 20.222997 21.735742 8.862660 -0.000219 -0.000109 0.000466 df S 21.990171 23.609758 5.045415 -0.000186 -0.000497 -0.000500 df Au 24.137755 12.461850 16.192922 0.004027 -0.004546 0.000547 df S 21.391269 31.131968 9.131581 0.000121 0.000182 0.000102 df S 21.133492 29.046713 20.048304 -0.000033 0.000168 0.000180 df Au 19.815204 13.218865 13.216860 -0.000100 0.000216 -0.000399 df S 26.476857 11.889609 20.026543 -0.000371 0.000669 -0.000304 df Au 24.338083 12.258200 10.878596 -0.002681 0.004575 -0.000624 df S 28.308106 10.704585 9.152651 -0.000030 0.000474 0.000528 df S 31.388217 18.770671 17.397452 0.000536 -0.000041 0.000451 df Au 15.852362 10.787615 15.511761 0.000203 0.004111 0.000401 df S 12.611723 8.033675 17.240849 0.000372 -0.000733 -0.000099 df S 13.874587 9.848238 6.391032 -0.000345 -0.000263 0.000223 df S 13.657709 27.764194 6.454742 -0.000356 0.000321 0.000079 df Au 17.942799 15.913259 17.652344 -0.000035 -0.000085 -0.000545 df S 18.033203 13.322454 21.468112 0.000062 -0.000793 0.000448 df Au 20.717461 16.396137 8.810543 -0.000368 -0.000072 0.001069 df S 21.442457 13.919085 4.986435 0.000170 -0.000312 0.000116 df Au 13.409190 25.534896 15.610696 0.003323 -0.003305 0.000135 df Au 10.487671 17.588708 10.792019 0.005347 0.000259 -0.000618 df S 7.149284 14.915260 9.132644 0.000132 0.000187 0.000583 df S 12.688938 29.689990 17.454784 -0.000434 -0.000177 0.000270 df Au 10.746998 11.861302 18.500335 -0.000393 0.000777 0.000237 df Au 10.504787 12.361444 7.764712 0.000094 -0.000478 -0.000060 df Au 16.908162 29.369254 18.769503 0.000172 0.000395 -0.000050 df Au 17.510226 29.480972 7.784181 -0.000245 0.000337 0.000087 df Au 28.929042 15.346726 18.760242 0.000054 -0.000463 0.000204 df Au 28.810138 14.902107 7.836484 0.000058 -0.000375 0.000061 df Au 20.816118 10.067070 7.136681 0.000015 -0.000064 -0.000168 df S 20.122745 6.036931 8.922982 -0.000129 -0.000367 -0.000381 df Au 20.916088 6.511220 13.268046 0.000121 0.000010 0.000190 df Au 19.850420 9.852883 19.358307 -0.000129 0.000311 0.000258 df S 21.783434 6.223644 17.612033 -0.000128 -0.000665 0.000472 df Au 25.671984 24.960433 7.159721 0.000604 -0.000122 -0.000448 df S 29.476868 26.375569 9.011090 0.000154 -0.000399 0.000531 df Au 28.598603 26.773344 13.344391 -0.000111 0.000013 0.000155 df Au 26.160570 24.212779 19.427641 0.000079 -0.000041 0.000211 df S 28.311995 27.701638 17.670070 0.000323 0.000375 -0.000532 df Au 10.342212 21.734956 7.079969 -0.000449 0.000346 0.000275 df S 7.169642 24.306374 8.860317 0.000152 -0.000031 -0.000563 df Au 7.177531 23.326102 13.192343 0.000364 -0.000358 0.000158 df Au 10.532294 22.497648 19.325070 -0.000081 -0.000135 0.000360 df S 6.456325 22.659641 17.524617 0.000014 0.000210 0.000621 df Au 18.900970 18.902438 13.248724 -0.000242 -0.000523 -0.000047 df C 5.826613 16.251194 6.205575 -0.000217 0.000059 -0.000174 df C 12.962361 6.539266 6.895000 0.000044 0.000202 -0.000325 df C 5.483482 15.399864 19.065555 0.000182 -0.000017 0.000159 df C 13.663887 6.548939 20.200032 -0.000023 0.000022 -0.000117 df C 5.048358 25.664899 18.539206 -0.000018 0.000079 0.000037 df C 4.132686 23.064342 7.734262 0.000143 0.000096 -0.000006 df C 15.214908 21.618445 3.166798 -0.000210 0.000044 0.000092 df C 14.218335 19.335079 23.228535 0.000036 0.000200 -0.000205 df C 10.820155 29.482105 20.376936 0.000106 -0.000121 0.000075 df C 22.592853 32.151136 19.506180 -0.000176 -0.000006 0.000062 df C 23.255554 31.579184 6.228549 -0.000033 0.000064 -0.000189 df C 11.219598 30.206600 6.802906 -0.000013 0.000094 -0.000294 df C 23.052903 20.862176 3.219360 -0.000267 0.000517 0.000223 df C 29.853177 29.678673 8.010021 -0.000272 -0.000268 -0.000046 df C 31.592957 27.516017 18.777155 -0.000556 -0.000111 -0.000124 df C 21.525473 22.639026 23.301596 -0.000637 0.000492 0.000253 df C 32.199009 20.536210 20.277202 -0.000031 -0.000316 -0.000424 df C 28.429352 9.058045 19.528847 -0.000111 -0.000111 0.000040 df C 27.787270 8.903343 6.221847 0.000158 -0.000097 -0.000136 df C 32.670332 19.903312 7.119273 -0.000141 -0.000080 -0.000193 df C 18.514193 14.295007 3.152928 -0.000662 0.000174 -0.000347 df C 22.730911 4.020382 7.849872 -0.000520 0.000463 0.000309 df C 19.883789 3.504097 18.619938 0.000240 -0.000013 -0.000209 df C 20.664606 14.653772 23.299519 0.000224 0.000120 0.000011 df H 5.356812 14.699881 4.914579 0.000137 0.000358 0.000125 df H 7.167565 17.549248 5.310095 -0.000145 -0.000211 0.000346 df H 4.096990 17.269050 6.720746 0.000117 -0.000167 -0.000102 df H 12.091201 6.269989 8.751652 0.000023 0.000175 -0.000281 df H 14.690001 5.402506 6.750669 0.000087 -0.000024 -0.000304 df H 11.627872 6.013407 5.395843 -0.000184 -0.000090 -0.000165 df H 4.640484 14.167453 20.505133 0.000188 -0.000014 0.000240 df H 5.149555 14.622439 17.176786 -0.000461 -0.000015 0.000158 df H 4.682162 17.307778 19.198078 -0.000194 -0.000048 0.000015 df H 14.352508 4.652874 19.726546 0.000226 0.000125 -0.000079 df H 12.037034 6.390407 21.474340 0.000204 -0.000035 -0.000336 df H 15.179249 7.640212 21.094615 0.000133 -0.000143 -0.000384 df H 4.993175 25.688550 20.610216 -0.000098 0.000066 -0.000236 df H 3.120430 25.735499 17.780356 0.000114 -0.000246 0.000161 df H 6.146052 27.266219 17.831240 -0.000137 -0.000301 -0.000069 df H 3.793699 21.157659 8.455368 -0.000098 0.000139 -0.000024 df H 4.177741 23.051717 5.662578 0.000146 0.000110 0.000051 df H 2.648727 24.350344 8.399403 0.000068 0.000187 -0.000066 df H 13.972062 22.530850 1.781428 0.000036 0.000277 0.000152 df H 16.729075 20.596700 2.188079 -0.000355 0.000233 0.000116 df H 16.040994 23.038698 4.420368 -0.000066 -0.000467 0.000121 df H 16.086480 18.957226 24.042100 -0.000375 0.000050 0.000068 df H 13.666009 17.772341 21.993316 -0.000192 0.000562 -0.000219 df H 12.824652 19.558234 24.746537 0.000114 -0.000467 -0.000132 df H 11.006481 27.617323 21.259427 -0.000015 -0.000107 -0.000202 df H 8.841624 29.825145 19.860938 0.000036 0.000292 -0.000254 df H 11.454857 30.963821 21.678639 -0.000247 -0.000109 -0.000046 df H 21.985463 32.978443 17.709935 0.000128 0.000347 0.000193 df H 24.645333 31.861387 19.497935 -0.000286 0.000011 0.000054 df H 22.047996 33.383221 21.083111 0.000205 -0.000053 0.000115 df H 22.161152 32.736905 4.902153 0.000127 0.000024 -0.000210 df H 23.757616 29.766089 5.360784 0.000386 0.000124 0.000010 df H 24.978477 32.596358 6.770691 0.000137 -0.000107 0.000344 df H 9.385869 29.246543 6.679799 0.000251 -0.000211 -0.000030 df H 11.444821 31.542158 5.231721 0.000157 -0.000030 -0.000299 df H 11.373536 31.196839 8.612985 -0.000451 0.000166 -0.000349 df H 24.170937 21.542918 1.609723 0.000334 0.000094 -0.000226 df H 21.361650 19.867783 2.548542 -0.000377 -0.000384 0.000056 df H 24.192961 19.580763 4.375469 0.000255 0.000287 0.000303 df H 29.930147 29.726041 5.938514 0.000130 0.000128 -0.000271 df H 31.643291 30.363107 8.800977 -0.000068 -0.000310 -0.000062 df H 28.285442 30.837669 8.697710 -0.000190 0.000020 0.000193 df H 32.581392 29.195065 18.071056 -0.000431 -0.000035 0.000258 df H 32.519577 25.804906 18.082375 0.000115 0.000342 0.000095 df H 31.575795 27.530606 20.849113 0.000169 0.000053 -0.000136 df H 20.316576 21.208458 24.191046 0.000142 -0.000118 0.000099 df H 20.390975 23.832035 22.050081 0.000134 0.000261 -0.000272 df H 22.428466 23.804717 24.759770 -0.000266 0.000411 0.000281 df H 33.606845 21.962346 19.743561 0.000108 0.000148 0.000041 df H 33.027464 19.234511 21.659701 -0.000238 0.000158 0.000024 df H 30.527392 21.463034 21.074169 0.000162 0.000073 -0.000600 df H 29.363913 9.100938 17.684496 -0.000046 -0.000087 0.000380 df H 27.171116 7.413866 19.643841 0.000337 -0.000089 0.000108 df H 29.843035 8.989276 21.044248 -0.000009 -0.000083 -0.000139 df H 27.748189 6.896347 6.741055 -0.000136 -0.000053 0.000144 df H 29.372323 9.253062 4.932334 0.000127 0.000047 -0.000195 df H 25.995650 9.432309 5.327343 -0.000147 -0.000204 0.000285 df H 32.831083 21.968361 7.036693 0.000028 -0.000204 -0.000008 df H 33.784690 19.032839 5.602564 -0.000035 0.000008 -0.000040 df H 33.316597 19.213205 8.958681 0.000216 -0.000007 -0.000490 df H 18.440987 12.779994 1.740575 0.000147 0.000029 0.000190 df H 18.602239 16.136407 2.203088 -0.000059 -0.000118 -0.000439 df H 16.842688 14.214514 4.367630 0.000089 -0.000177 0.000211 df H 22.691491 3.964022 5.778699 0.000172 -0.000069 0.000209 df H 22.396961 2.121549 8.612111 -0.000427 0.000256 -0.000155 df H 24.555803 4.736428 8.505601 0.000234 -0.000279 -0.000278 df H 19.879726 3.455722 20.690777 -0.000121 0.000074 -0.000431 df H 20.785851 1.794287 17.872947 -0.000077 0.000302 0.000165 df H 17.950938 3.648593 17.908553 0.000368 -0.000104 0.000377 df H 22.330634 14.977245 22.119652 0.000050 -0.000119 -0.000097 df H 21.123398 13.336687 24.833495 -0.000005 0.000367 0.000051 df H 20.018566 16.454221 24.097665 0.000118 -0.000185 0.000245 df binding energy -20.8284826Ha -566.77209eV -13070.331kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6245505Ha Electrostatic = -1.4639900Ha Exchange-correlation = 7.3454708Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3913352Ha ===================== Total DFT-D energy = -18979.0108927Ha Total Energy Binding E Time Iter Ef -18979.010893Ha -20.8284826Ha 161.6m 15 Df binding energy extrapolated to T=0K -20.8284826 Ha -566.77209 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 173 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.867526 11.199352 9.351661 2 S 7.635364 11.811646 11.364669 3 Au 8.392222 9.862380 4.640832 4 S 7.080104 10.197979 2.615034 5 Au 9.547962 12.875353 7.028327 6 Au 11.561252 14.106845 8.603215 7 Au 7.249585 13.413617 5.449660 8 Au 7.771783 8.161857 6.975626 9 Au 5.690752 9.300537 8.529212 10 Au 8.462128 5.914770 5.392595 11 Au 12.366556 11.929362 7.049295 12 Au 14.489605 10.713546 8.288660 13 Au 11.665063 14.260180 5.792067 14 Au 14.335827 10.704554 5.473062 15 Au 7.184945 11.087207 6.989188 16 S 4.696382 8.288453 10.458787 17 S 15.525068 10.112472 3.470627 18 Au 12.695153 8.977924 7.024700 19 Au 11.571484 10.354118 9.377384 20 S 12.702613 11.083208 11.402747 21 Au 10.701549 11.502059 4.689918 22 S 11.636697 12.493746 2.669918 23 Au 12.773150 6.594527 8.568925 24 S 11.319772 16.474328 4.832225 25 S 11.183362 15.370859 10.609106 26 Au 10.485754 6.995122 6.994061 27 S 14.010950 6.291710 10.597590 28 Au 12.879159 6.486760 5.756705 29 S 14.980004 5.664623 4.843374 30 S 16.609929 9.933011 9.206335 31 Au 8.388709 5.708560 8.208471 32 S 6.673836 4.251238 9.123464 33 S 7.342115 5.211463 3.381989 34 S 7.227348 14.692179 3.415702 35 Au 9.494921 8.420934 9.341218 36 S 9.542760 7.049939 11.360435 37 Au 10.963208 8.676462 4.662338 38 S 11.346860 7.365663 2.638708 39 Au 7.095838 13.512485 8.260825 40 Au 5.549836 9.307544 5.710891 41 S 3.783238 7.892816 4.832787 42 S 6.714697 15.711266 9.236674 43 Au 5.687067 6.276731 9.789956 44 Au 5.558894 6.541395 4.108908 45 Au 8.947414 15.541540 9.932393 46 Au 9.266013 15.600659 4.119211 47 Au 15.308590 8.121138 9.927492 48 Au 15.245668 7.885855 4.146889 49 Au 11.015415 5.327264 3.776569 50 S 10.648498 3.194606 4.721838 51 Au 11.068317 3.445589 7.021147 52 Au 10.504390 5.213921 10.243975 53 S 11.527297 3.293410 9.319887 54 Au 13.585029 13.208492 3.788761 55 S 15.598487 13.957350 4.768463 56 Au 15.133729 14.167843 7.061548 57 Au 13.843577 12.812851 10.280665 58 S 14.982063 14.659076 9.350598 59 Au 5.472863 11.501644 3.746558 60 S 3.794011 12.862379 4.688678 61 Au 3.798186 12.343642 6.981087 62 Au 5.573450 11.905243 10.226387 63 S 3.416540 11.990965 9.273628 64 Au 10.001963 10.002739 7.010923 65 C 3.083311 8.599761 3.283849 66 C 6.859386 3.460431 3.648677 67 C 2.901733 8.149257 10.089057 68 C 7.230618 3.465549 10.689397 69 C 2.671476 13.581280 9.810525 70 C 2.186923 12.205124 4.092795 71 C 8.051383 11.439988 1.675797 72 C 7.524019 10.231683 12.292011 73 C 5.725780 15.601258 10.783010 74 C 11.955623 17.013648 10.322226 75 C 12.306309 16.710984 3.296006 76 C 5.937155 15.984645 3.599943 77 C 12.199071 11.039788 1.703612 78 C 15.797621 15.705278 4.238721 79 C 16.718273 14.560849 9.936442 80 C 11.390790 11.980057 12.330673 81 C 17.038982 10.867295 10.730233 82 C 15.044165 4.793311 10.334221 83 C 14.704390 4.711446 3.292460 84 C 17.288395 10.532379 3.767357 85 C 9.797289 7.564592 1.668458 86 C 12.028680 2.127495 4.153973 87 C 10.522048 1.854288 9.853247 88 C 10.935239 7.754442 12.329575 89 H 2.834703 7.778842 2.600683 90 H 3.792912 9.286662 2.809981 91 H 2.168034 9.138388 3.556466 92 H 6.398388 3.317935 4.631175 93 H 7.773614 2.858883 3.572300 94 H 6.153205 3.182158 2.855357 95 H 2.455638 7.497093 10.850849 96 H 2.725027 7.737861 9.089564 97 H 2.477693 9.158882 10.159186 98 H 7.595020 2.462195 10.438839 99 H 6.369724 3.381658 11.363731 100 H 8.032513 4.043026 11.162790 101 H 2.642274 13.593795 10.906457 102 H 1.651260 13.618640 9.408959 103 H 3.252351 14.428662 9.435886 104 H 2.007539 11.196151 4.474388 105 H 2.210766 12.198443 2.996507 106 H 1.401646 12.885647 4.444772 107 H 7.393697 11.922812 0.942691 108 H 8.852645 10.899304 1.157881 109 H 8.488528 12.191554 2.339158 110 H 8.512599 10.031732 12.722531 111 H 7.231741 9.404718 11.638362 112 H 6.786513 10.349772 13.095304 113 H 5.824379 14.614458 11.250004 114 H 4.678786 15.782787 10.509956 115 H 6.061649 16.385348 11.471842 116 H 11.634206 17.451441 9.371694 117 H 13.041749 16.860320 10.317863 118 H 11.667297 17.665640 11.156702 119 H 11.727177 17.323624 2.594108 120 H 12.571989 15.751536 2.836805 121 H 13.218041 17.249250 3.582895 122 H 4.966788 15.476604 3.534797 123 H 6.056338 16.691391 2.768508 124 H 6.018616 16.508656 4.557795 125 H 12.790709 11.400021 0.851829 126 H 11.304098 10.513578 1.348630 127 H 12.802364 10.361694 2.315399 128 H 15.838352 15.730344 3.142526 129 H 16.744908 16.067464 4.657277 130 H 14.968011 16.318591 4.602630 131 H 17.241330 15.449363 9.562791 132 H 17.208619 13.655368 9.568781 133 H 16.709191 14.568569 11.032875 134 H 10.751069 11.223033 12.801350 135 H 10.790439 12.611370 11.668400 136 H 11.868633 12.596914 13.102306 137 H 17.783977 11.621973 10.447843 138 H 17.477381 10.178465 11.461820 139 H 16.154400 11.357748 11.151970 140 H 15.538714 4.816009 9.358232 141 H 14.378335 3.923249 10.395073 142 H 15.792254 4.756920 11.136136 143 H 14.683709 3.649390 3.567213 144 H 15.543164 4.896509 2.610079 145 H 13.756306 4.991363 2.819109 146 H 17.373461 11.625156 3.723658 147 H 17.878088 10.071745 2.964749 148 H 17.630384 10.167190 4.740730 149 H 9.758550 6.762881 0.921072 150 H 9.843881 8.539019 1.165824 151 H 8.912766 7.521997 2.311250 152 H 12.007820 2.097670 3.057956 153 H 11.851961 1.122675 4.557333 154 H 12.994371 2.506410 4.500970 155 H 10.519898 1.828689 10.949088 156 H 10.999399 0.949496 9.457956 157 H 9.499227 1.930752 9.476798 158 H 11.816863 7.925617 11.705216 159 H 11.178021 7.057471 13.141320 160 H 10.593369 8.707199 12.751935 ---------------------------------------------------------------------- Energy is -20.828482633 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.223 4.544 Dihedral: 7 39 9 40 -6.372 -5.496 Dihedral: 40 9 31 10 5.912 5.258 Dihedral: 10 31 23 28 -6.392 -5.341 Dihedral: 28 23 12 14 5.655 4.829 Dihedral: 14 12 6 13 -6.131 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 173 -18979.0108927 -0.0000535 0.001069 0.018802 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619424Ha -20.4370136Ha 1.44E-02 161.7m 1 Ef -18978.612714Ha -20.4303038Ha 1.13E-02 161.7m 2 Ef -18978.620360Ha -20.4379503Ha 2.49E-03 161.8m 3 Ef -18978.619660Ha -20.4372502Ha 1.24E-03 161.8m 4 Ef -18978.619545Ha -20.4371347Ha 8.41E-04 161.9m 5 Ef -18978.619504Ha -20.4370941Ha 5.77E-04 161.9m 6 Ef -18978.619498Ha -20.4370875Ha 9.09E-05 162.0m 7 Ef -18978.619518Ha -20.4371080Ha 3.78E-05 162.0m 8 Ef -18978.619522Ha -20.4371123Ha 1.90E-05 162.1m 9 Ef -18978.619524Ha -20.4371138Ha 1.05E-05 162.1m 10 Ef -18978.619525Ha -20.4371147Ha 6.09E-06 162.1m 11 Ef -18978.619526Ha -20.4371156Ha 2.58E-06 162.2m 12 Ef -18978.619526Ha -20.4371161Ha 1.16E-06 162.2m 13 Ef -18978.619526Ha -20.4371163Ha 6.91E-07 162.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16853Ha -4.586eV Energy of Lowest Unoccupied Molecular Orbital: -0.11488Ha -3.126eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.754893 21.165855 17.672356 -0.000218 0.000789 -0.000338 df S 14.427432 22.314898 21.480656 -0.000080 -0.000037 -0.000033 df Au 15.860920 18.638094 8.767210 0.000292 0.000223 -0.000137 df S 13.379727 19.276479 4.940252 0.000113 0.000282 0.000091 df Au 18.044258 24.333343 13.281980 -0.000108 0.000600 0.000204 df Au 21.846525 26.658570 16.257943 0.002400 0.004023 0.000394 df Au 13.700108 25.350789 10.299981 -0.003376 0.002843 -0.000091 df Au 14.690054 15.423447 13.181090 -0.000150 -0.000142 0.000012 df Au 10.752757 17.574813 16.112254 -0.004662 -0.001055 0.000467 df Au 15.987760 11.176670 10.192115 -0.001131 -0.004540 -0.000577 df Au 23.367807 22.544952 13.323589 0.000077 0.000392 0.000190 df Au 27.380338 20.243133 15.666794 -0.004763 -0.001506 0.000665 df Au 22.045783 26.951838 10.945054 -0.002174 -0.003801 0.000161 df Au 27.093247 20.229781 10.346440 0.004945 0.001251 -0.000637 df Au 13.579278 20.950266 13.205604 0.000008 0.000026 -0.000052 df S 8.867005 15.668259 19.756969 -0.000138 -0.000055 -0.000761 df S 29.342019 19.117651 6.563260 0.000710 0.000291 0.000245 df Au 23.987730 16.968385 13.275775 -0.000026 0.000037 -0.000302 df Au 21.866309 19.569849 17.721248 -0.000106 0.000227 0.000398 df S 24.001059 20.952951 21.549039 0.000219 -0.000191 -0.000782 df Au 20.227238 21.736787 8.861333 -0.000070 -0.000052 0.000350 df S 21.988541 23.604756 5.040156 -0.000390 -0.000499 -0.000503 df Au 24.138538 12.461662 16.188411 0.004002 -0.004461 0.000453 df S 21.390734 31.130126 9.124782 0.000197 0.000045 0.000151 df S 21.138735 29.048375 20.046581 0.000100 0.000422 -0.000037 df Au 19.815674 13.220634 13.216877 0.000025 0.000257 -0.000306 df S 26.475690 11.883258 20.022532 -0.000133 0.000449 -0.000417 df Au 24.338546 12.261332 10.875656 -0.002759 0.004553 -0.000552 df S 28.307725 10.708496 9.141655 -0.000040 0.000265 0.000265 df S 31.384139 18.768337 17.403251 0.000277 -0.000293 0.000078 df Au 15.852809 10.787132 15.513330 0.000178 0.004058 0.000387 df S 12.613152 8.036845 17.251716 0.000386 -0.000640 0.000052 df S 13.876032 9.841885 6.394068 -0.000301 -0.000320 0.000347 df S 13.651557 27.766395 6.457543 -0.000625 0.000497 0.000249 df Au 17.944839 15.914527 17.654014 0.000001 -0.000143 -0.000454 df S 18.039331 13.325372 21.470118 0.000176 -0.000563 0.000691 df Au 20.718266 16.397034 8.807514 -0.000372 -0.000050 0.000962 df S 21.436947 13.916377 4.984578 -0.000052 -0.000400 -0.000036 df Au 13.406621 25.534339 15.611482 0.003204 -0.003064 0.000228 df Au 10.489752 17.585525 10.789020 0.005299 0.000262 -0.000555 df S 7.151315 14.914320 9.124691 0.000092 0.000279 0.000278 df S 12.691997 29.685173 17.462407 -0.000248 -0.000394 0.000070 df Au 10.744996 11.863253 18.504360 -0.000295 0.000496 0.000189 df Au 10.505647 12.357576 7.762385 0.000018 -0.000445 -0.000037 df Au 16.911526 29.365636 18.773479 0.000127 0.000359 -0.000033 df Au 17.507658 29.480143 7.781289 -0.000245 0.000329 0.000065 df Au 28.927007 15.342341 18.761480 0.000075 -0.000438 0.000188 df Au 28.811574 14.908570 7.832838 0.000122 -0.000230 0.000034 df Au 20.815009 10.066258 7.137388 0.000006 0.000034 -0.000203 df S 20.129310 6.034840 8.924021 -0.000117 -0.000275 -0.000297 df Au 20.917827 6.506083 13.268662 0.000122 -0.000051 0.000112 df Au 19.850637 9.851106 19.358284 -0.000137 0.000148 0.000170 df S 21.779428 6.218802 17.613298 0.000084 -0.000509 0.000301 df Au 25.668401 24.961368 7.156742 0.000580 -0.000112 -0.000423 df S 29.472277 26.382976 9.007237 0.000295 -0.000015 0.000437 df Au 28.601946 26.775973 13.342940 -0.000073 0.000044 0.000197 df Au 26.161579 24.214330 19.427275 0.000030 -0.000225 0.000261 df S 28.319168 27.699142 17.669679 0.000142 0.000339 -0.000520 df Au 10.344288 21.734244 7.079891 -0.000154 0.000143 0.000128 df S 7.166501 24.300769 8.859448 0.000115 -0.000084 -0.000570 df Au 7.175441 23.330565 13.193316 0.000282 -0.000274 0.000151 df Au 10.533350 22.498973 19.328301 -0.000024 -0.000072 0.000396 df S 6.458781 22.667304 17.526598 0.000063 0.000228 0.000661 df Au 18.902192 18.905008 13.248211 -0.000134 -0.000499 -0.000012 df C 5.834955 16.250610 6.197385 0.000049 -0.000088 0.000345 df C 12.964088 6.534513 6.902547 0.000028 0.000551 -0.000231 df C 5.479400 15.400971 19.054270 0.000710 -0.000096 0.000065 df C 13.664465 6.555221 20.212148 0.000137 0.000145 -0.000442 df C 5.057014 25.675322 18.538270 0.000043 -0.000455 -0.000029 df C 4.130718 23.053359 7.737473 0.000339 0.000267 0.000088 df C 15.217943 21.624008 3.168474 -0.000334 0.000172 0.000189 df C 14.217042 19.325808 23.227171 0.000011 0.000329 -0.000325 df C 10.826099 29.476491 20.387778 -0.000061 -0.000153 -0.000109 df C 22.594040 32.151002 19.499727 -0.000597 -0.000647 0.000043 df C 23.253334 31.572602 6.219738 0.000085 0.000009 -0.000007 df C 11.216946 30.208295 6.809982 0.000534 -0.000324 -0.000183 df C 23.054980 20.854880 3.219248 -0.000411 0.000460 0.000574 df C 29.842888 29.685356 8.010674 -0.000355 -0.001017 -0.000037 df C 31.600698 27.507913 18.776439 -0.000680 0.000132 -0.000144 df C 21.520032 22.645156 23.296511 -0.000116 0.000461 0.000095 df C 32.190124 20.535118 20.286694 0.000063 -0.000040 -0.000432 df C 28.427404 9.053820 19.523518 -0.000365 0.000186 0.000116 df C 27.783822 8.912024 6.210161 0.000168 0.000001 0.000072 df C 32.673355 19.906129 7.127395 -0.000771 -0.000377 -0.000160 df C 18.507238 14.292431 3.156559 -0.000534 -0.000024 -0.000188 df C 22.741706 4.022203 7.852115 -0.000465 0.000456 0.000160 df C 19.870262 3.503329 18.618891 0.000232 0.000194 0.000065 df C 20.673095 14.656273 23.295488 0.000001 0.000045 -0.000193 df H 5.368352 14.700226 4.902496 -0.000024 0.000125 -0.000076 df H 7.177828 17.551285 5.306739 0.000112 -0.000046 0.000295 df H 4.101732 17.266225 6.708230 -0.000141 -0.000101 -0.000084 df H 12.090763 6.267976 8.758790 0.000061 0.000168 -0.000194 df H 14.692379 5.396918 6.763689 0.000229 -0.000160 -0.000284 df H 11.632478 6.003945 5.401345 -0.000316 -0.000178 -0.000394 df H 4.633797 14.170886 20.495685 0.000047 -0.000148 0.000499 df H 5.148762 14.620422 17.165926 -0.000407 -0.000024 0.000055 df H 4.676059 17.309118 19.182886 -0.000243 0.000169 0.000079 df H 14.346979 4.655458 19.741880 0.000238 -0.000114 -0.000150 df H 12.037901 6.403152 21.489568 -0.000093 -0.000094 -0.000063 df H 15.183031 7.645938 21.102971 0.000190 0.000019 -0.000346 df H 5.001912 25.703031 20.609950 -0.000142 0.000105 -0.000006 df H 3.128272 25.750096 17.780443 -0.000031 -0.000177 0.000110 df H 6.156715 27.275652 17.827387 0.000038 0.000065 -0.000234 df H 3.791757 21.147480 8.463489 -0.000205 -0.000144 0.000083 df H 4.174936 23.036031 5.665178 0.000151 0.000131 -0.000163 df H 2.645984 24.340451 8.400041 -0.000021 0.000274 -0.000020 df H 13.977573 22.538107 1.781985 0.000066 0.000291 0.000142 df H 16.733301 20.601698 2.190438 -0.000171 0.000071 -0.000046 df H 16.042176 23.042834 4.424803 -0.000122 -0.000466 0.000172 df H 16.086419 18.945810 24.039315 -0.000051 0.000009 0.000178 df H 13.663449 17.765583 21.988468 -0.000262 0.000435 -0.000346 df H 12.823160 19.546681 24.746266 -0.000072 -0.000425 0.000016 df H 11.010965 27.608411 21.264621 0.000094 -0.000234 -0.000159 df H 8.847321 29.825502 19.875790 -0.000077 0.000345 -0.000255 df H 11.466295 30.952850 21.694543 -0.000167 0.000069 0.000266 df H 21.981732 32.978553 17.704290 0.000068 0.000420 -0.000083 df H 24.648004 31.862921 19.484671 0.000111 -0.000016 0.000032 df H 22.055171 33.384702 21.079369 0.000136 0.000203 0.000495 df H 22.156407 32.725465 4.889628 0.000004 0.000278 -0.000402 df H 23.757374 29.755862 5.358833 0.000346 -0.000223 -0.000004 df H 24.973455 32.596478 6.758928 0.000146 0.000052 0.000404 df H 9.381591 29.248810 6.690916 -0.000013 -0.000344 -0.000115 df H 11.436185 31.544905 5.237281 0.000079 0.000225 -0.000574 df H 11.375399 31.199579 8.619711 -0.000395 0.000240 -0.000189 df H 24.176011 21.533714 1.609645 0.000576 0.000133 -0.000442 df H 21.365021 19.858293 2.546867 -0.000533 -0.000459 -0.000024 df H 24.195834 19.575578 4.376995 0.000347 0.000286 0.000221 df H 29.920271 29.737445 5.938130 0.000141 0.000140 -0.000669 df H 31.632728 30.370887 8.804457 0.000237 -0.000232 0.000187 df H 28.274044 30.843468 8.701663 -0.000512 0.000316 0.000411 df H 32.593041 29.186073 18.072295 -0.000292 0.000071 0.000172 df H 32.525542 25.795291 18.079965 0.000312 0.000070 0.000013 df H 31.582437 27.518792 20.849006 0.000131 -0.000005 0.000076 df H 20.306677 21.215190 24.182136 -0.000051 -0.000178 0.000138 df H 20.387749 23.838171 22.043632 0.000187 0.000164 -0.000165 df H 22.417224 23.811302 24.757083 -0.000426 0.000337 0.000118 df H 33.603812 21.957055 19.757289 0.000223 0.000115 0.000068 df H 33.011272 19.232865 21.673873 -0.000162 0.000124 0.000215 df H 30.516495 21.464769 21.077614 -0.000046 0.000092 -0.000475 df H 29.360471 9.098873 17.677874 0.000015 0.000047 0.000204 df H 27.170176 7.408058 19.640033 0.000185 -0.000285 0.000171 df H 29.843331 8.985523 21.037674 0.000113 -0.000066 -0.000001 df H 27.751966 6.903707 6.726502 -0.000051 -0.000177 0.000241 df H 29.363774 9.267508 4.915262 0.000186 0.000051 -0.000308 df H 25.988209 9.439647 5.322397 -0.000209 -0.000061 0.000302 df H 32.837960 21.972361 7.047824 0.000116 0.000213 -0.000044 df H 33.789587 19.037917 5.608860 0.000231 -0.000108 -0.000393 df H 33.318791 19.212813 8.967055 0.000322 -0.000088 -0.000162 df H 18.435208 12.779616 1.741753 0.000244 0.000006 0.000202 df H 18.592171 16.136203 2.209877 -0.000032 0.000072 -0.000483 df H 16.837103 14.208643 4.373181 0.000068 -0.000156 0.000277 df H 22.701089 3.965317 5.780851 0.000098 0.000002 0.000135 df H 22.412400 2.123287 8.617412 -0.000390 0.000122 -0.000014 df H 24.564698 4.742907 8.508432 0.000244 -0.000291 -0.000170 df H 19.865834 3.450712 20.689988 -0.000111 -0.000003 -0.000290 df H 20.767049 1.791338 17.868262 -0.000033 0.000093 0.000019 df H 17.937687 3.653261 17.905654 0.000131 -0.000182 0.000232 df H 22.337303 14.980810 22.112898 0.000135 -0.000119 -0.000140 df H 21.135857 13.337568 24.827392 0.000019 0.000234 0.000089 df H 20.028237 16.456519 24.096461 0.000050 -0.000016 0.000300 df binding energy -20.8285283Ha -566.77333eV -13070.360kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6593995Ha Electrostatic = -1.4277745Ha Exchange-correlation = 7.3441353Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3914120Ha ===================== Total DFT-D energy = -18979.0109383Ha Total Energy Binding E Time Iter Ef -18979.010938Ha -20.8285283Ha 162.5m 15 Df binding energy extrapolated to T=0K -20.8285283 Ha -566.77333 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 174 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.866307 11.200488 9.351808 2 S 7.634668 11.808536 11.367074 3 Au 8.393237 9.862855 4.639408 4 S 7.080247 10.200673 2.614269 5 Au 9.548610 12.876651 7.028521 6 Au 11.560683 14.107108 8.603333 7 Au 7.249785 13.415060 5.450515 8 Au 7.773642 8.161737 6.975133 9 Au 5.690114 9.300191 8.526238 10 Au 8.460358 5.914439 5.393435 11 Au 12.365711 11.930275 7.050540 12 Au 14.489051 10.712205 8.290511 13 Au 11.666126 14.262299 5.791873 14 Au 14.337129 10.705139 5.475100 15 Au 7.185845 11.086403 6.988105 16 S 4.692217 8.291286 10.454938 17 S 15.527128 10.116625 3.473127 18 Au 12.693760 8.979283 7.025238 19 Au 11.571153 10.355918 9.377680 20 S 12.700813 11.087824 11.403260 21 Au 10.703793 11.502613 4.689216 22 S 11.635835 12.491099 2.667136 23 Au 12.773564 6.594428 8.566538 24 S 11.319489 16.473353 4.828627 25 S 11.186137 15.371738 10.608194 26 Au 10.486003 6.996058 6.994070 27 S 14.010332 6.288350 10.595467 28 Au 12.879404 6.488418 5.755149 29 S 14.979803 5.666692 4.837555 30 S 16.607771 9.931776 9.209404 31 Au 8.388945 5.708305 8.209301 32 S 6.674593 4.252915 9.129215 33 S 7.342880 5.208101 3.383595 34 S 7.224093 14.693344 3.417185 35 Au 9.496000 8.421605 9.342102 36 S 9.546003 7.051483 11.361497 37 Au 10.963634 8.676937 4.660735 38 S 11.343944 7.364229 2.637725 39 Au 7.094478 13.512190 8.261240 40 Au 5.550937 9.305859 5.709304 41 S 3.784313 7.892318 4.828579 42 S 6.716316 15.708717 9.240708 43 Au 5.686007 6.277763 9.792086 44 Au 5.559349 6.539347 4.107677 45 Au 8.949194 15.539625 9.934497 46 Au 9.264653 15.600220 4.117681 47 Au 15.307513 8.118817 9.928147 48 Au 15.246428 7.889276 4.144959 49 Au 11.014829 5.326835 3.776943 50 S 10.651972 3.193500 4.722388 51 Au 11.069237 3.442871 7.021474 52 Au 10.504505 5.212981 10.243963 53 S 11.525177 3.290848 9.320556 54 Au 13.583133 13.208987 3.787185 55 S 15.596057 13.961270 4.766425 56 Au 15.135498 14.169234 7.060780 57 Au 13.844111 12.813672 10.280471 58 S 14.985859 14.657754 9.350391 59 Au 5.473961 11.501266 3.746517 60 S 3.792349 12.859413 4.688218 61 Au 3.797080 12.346003 6.981602 62 Au 5.574009 11.905944 10.228096 63 S 3.417839 11.995020 9.274676 64 Au 10.002609 10.004099 7.010651 65 C 3.087725 8.599453 3.279515 66 C 6.860300 3.457915 3.652670 67 C 2.899574 8.149843 10.083085 68 C 7.230923 3.468873 10.695808 69 C 2.676057 13.586796 9.810030 70 C 2.185882 12.199312 4.094494 71 C 8.052989 11.442932 1.676684 72 C 7.523335 10.226777 12.291289 73 C 5.728925 15.598287 10.788748 74 C 11.956251 17.013577 10.318811 75 C 12.305134 16.707501 3.291344 76 C 5.935752 15.985541 3.603687 77 C 12.200170 11.035927 1.703553 78 C 15.792176 15.708814 4.239066 79 C 16.722369 14.556561 9.936064 80 C 11.387910 11.983301 12.327983 81 C 17.034280 10.866716 10.735256 82 C 15.043134 4.791075 10.331401 83 C 14.702565 4.716040 3.286276 84 C 17.289995 10.533870 3.771655 85 C 9.793609 7.563229 1.670379 86 C 12.034392 2.128458 4.155160 87 C 10.514890 1.853882 9.852693 88 C 10.939731 7.755765 12.327441 89 H 2.840809 7.779025 2.594289 90 H 3.798343 9.287740 2.808205 91 H 2.170543 9.136893 3.549842 92 H 6.398156 3.316870 4.634952 93 H 7.774872 2.855926 3.579190 94 H 6.155642 3.177151 2.858269 95 H 2.452100 7.498910 10.845849 96 H 2.724608 7.736794 9.083817 97 H 2.474464 9.159591 10.151146 98 H 7.592095 2.463563 10.446953 99 H 6.370183 3.388402 11.371789 100 H 8.034514 4.046056 11.167211 101 H 2.646898 13.601459 10.906316 102 H 1.655410 13.626364 9.409005 103 H 3.257993 14.433654 9.433847 104 H 2.006512 11.190764 4.478685 105 H 2.209281 12.190143 2.997883 106 H 1.400194 12.880412 4.445110 107 H 7.396613 11.926653 0.942986 108 H 8.854881 10.901949 1.159130 109 H 8.489154 12.193742 2.341505 110 H 8.512566 10.025691 12.721058 111 H 7.230386 9.401142 11.635796 112 H 6.785724 10.343658 13.095160 113 H 5.826752 14.609742 11.252753 114 H 4.681801 15.782976 10.517815 115 H 6.067702 16.379543 11.480258 116 H 11.632232 17.451498 9.368707 117 H 13.043162 16.861131 10.310844 118 H 11.671094 17.666424 11.154722 119 H 11.724665 17.317571 2.587480 120 H 12.571861 15.746124 2.835773 121 H 13.215383 17.249314 3.576671 122 H 4.964524 15.477804 3.540680 123 H 6.051769 16.692845 2.771450 124 H 6.019602 16.510106 4.561355 125 H 12.793394 11.395150 0.851788 126 H 11.305882 10.508556 1.347744 127 H 12.803884 10.358950 2.316206 128 H 15.833126 15.736378 3.142323 129 H 16.739319 16.071581 4.659118 130 H 14.961979 16.321660 4.604722 131 H 17.247494 15.444605 9.563447 132 H 17.211776 13.650280 9.567505 133 H 16.712706 14.562318 11.032819 134 H 10.745831 11.226595 12.796635 135 H 10.788732 12.614617 11.664988 136 H 11.862684 12.600398 13.100884 137 H 17.782372 11.619173 10.455107 138 H 17.468813 10.177594 11.469320 139 H 16.148634 11.358667 11.153793 140 H 15.536892 4.814916 9.354728 141 H 14.377838 3.920176 10.393058 142 H 15.792411 4.754934 11.132658 143 H 14.685708 3.653284 3.559512 144 H 15.538640 4.904154 2.601045 145 H 13.752368 4.995246 2.816491 146 H 17.377100 11.627273 3.729548 147 H 17.880680 10.074432 2.968081 148 H 17.631545 10.166983 4.745161 149 H 9.755492 6.762681 0.921696 150 H 9.838553 8.538911 1.169417 151 H 8.909811 7.518890 2.314188 152 H 12.012899 2.098355 3.059095 153 H 11.860131 1.123595 4.560138 154 H 12.999079 2.509839 4.502468 155 H 10.512547 1.826038 10.948670 156 H 10.989449 0.947935 9.455477 157 H 9.492215 1.933223 9.475264 158 H 11.820392 7.927503 11.701641 159 H 11.184614 7.057937 13.138090 160 H 10.598486 8.708415 12.751298 ---------------------------------------------------------------------- Energy is -20.828528256 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.225 4.544 Dihedral: 7 39 9 40 -6.350 -5.496 Dihedral: 40 9 31 10 5.868 5.258 Dihedral: 10 31 23 28 -6.363 -5.341 Dihedral: 28 23 12 14 5.619 4.829 Dihedral: 14 12 6 13 -6.126 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 174 -18979.0109383 -0.0000456 0.001017 0.011201 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619384Ha -20.4369743Ha 1.44E-02 162.6m 1 Ef -18978.612698Ha -20.4302882Ha 1.12E-02 162.7m 2 Ef -18978.620303Ha -20.4378931Ha 2.49E-03 162.7m 3 Ef -18978.619602Ha -20.4371919Ha 1.21E-03 162.8m 4 Ef -18978.619489Ha -20.4370794Ha 8.14E-04 162.8m 5 Ef -18978.619454Ha -20.4370438Ha 5.65E-04 162.9m 6 Ef -18978.619452Ha -20.4370415Ha 9.10E-05 162.9m 7 Ef -18978.619473Ha -20.4370625Ha 3.78E-05 163.0m 8 Ef -18978.619477Ha -20.4370669Ha 1.90E-05 163.0m 9 Ef -18978.619478Ha -20.4370684Ha 1.05E-05 163.0m 10 Ef -18978.619479Ha -20.4370693Ha 6.20E-06 163.1m 11 Ef -18978.619480Ha -20.4370702Ha 2.61E-06 163.1m 12 Ef -18978.619481Ha -20.4370707Ha 1.19E-06 163.2m 13 Ef -18978.619481Ha -20.4370709Ha 7.13E-07 163.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16855Ha -4.586eV Energy of Lowest Unoccupied Molecular Orbital: -0.11483Ha -3.125eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.754886 21.168119 17.674830 -0.000194 0.000773 -0.000311 df S 14.426552 22.316608 21.483998 -0.000184 -0.000030 0.000029 df Au 15.863494 18.637472 8.764420 0.000240 0.000191 -0.000208 df S 13.376576 19.275006 4.940615 -0.000272 0.000494 0.000251 df Au 18.045106 24.334839 13.282044 0.000066 0.000609 0.000265 df Au 21.844400 26.659180 16.258657 0.002308 0.004093 0.000525 df Au 13.700246 25.353310 10.299875 -0.003402 0.003082 -0.000284 df Au 14.693349 15.425262 13.180889 -0.000094 -0.000238 -0.000025 df Au 10.751047 17.574796 16.108341 -0.004649 -0.001028 0.000326 df Au 15.984047 11.177740 10.194580 -0.001321 -0.004551 -0.000663 df Au 23.363903 22.546010 13.325748 -0.000104 0.000325 0.000323 df Au 27.378144 20.242638 15.668440 -0.004642 -0.001623 0.000736 df Au 22.046038 26.955183 10.944728 -0.002180 -0.003528 -0.000023 df Au 27.093223 20.230275 10.349453 0.005066 0.001144 -0.000716 df Au 13.582565 20.947776 13.204734 0.000031 -0.000224 -0.000001 df S 8.863426 15.673498 19.754579 -0.000592 0.000222 -0.000780 df S 29.338729 19.120462 6.566540 0.000538 0.000197 0.000375 df Au 23.984570 16.971555 13.277663 -0.000094 0.000156 -0.000177 df Au 21.866492 19.571633 17.721357 -0.000172 0.000192 0.000226 df S 24.004505 20.956929 21.549128 -0.000076 0.000502 -0.000412 df Au 20.231180 21.737747 8.857616 0.000116 0.000032 0.000196 df S 21.984954 23.605522 5.035123 -0.000560 -0.000293 -0.000297 df Au 24.137579 12.463301 16.184692 0.003849 -0.004337 0.000181 df S 21.388644 31.129720 9.124690 0.000206 -0.000124 0.000126 df S 21.139812 29.045907 20.046351 0.000173 0.000553 -0.000280 df Au 19.815308 13.224550 13.218271 0.000135 0.000245 -0.000154 df S 26.475700 11.881303 20.019896 0.000153 0.000031 -0.000399 df Au 24.336920 12.265217 10.874115 -0.002929 0.004615 -0.000430 df S 28.307611 10.709747 9.137673 0.000012 -0.000054 -0.000150 df S 31.380803 18.767891 17.400705 -0.000023 -0.000593 -0.000362 df Au 15.853120 10.790431 15.515009 0.000253 0.004161 0.000322 df S 12.612456 8.041406 17.257355 0.000232 -0.000400 0.000272 df S 13.877585 9.843570 6.396064 -0.000142 -0.000244 0.000399 df S 13.650481 27.765289 6.457619 -0.000692 0.000522 0.000432 df Au 17.945992 15.917044 17.657067 0.000052 -0.000273 -0.000241 df S 18.038057 13.327825 21.469145 0.000277 -0.000140 0.000837 df Au 20.722081 16.397958 8.803130 -0.000297 -0.000155 0.000674 df S 21.438519 13.914238 4.984546 -0.000381 -0.000354 -0.000186 df Au 13.403823 25.534688 15.610017 0.003091 -0.002794 0.000383 df Au 10.490083 17.582760 10.788807 0.005272 0.000246 -0.000485 df S 7.150325 14.913350 9.121793 0.000064 0.000315 -0.000122 df S 12.695142 29.683332 17.462274 0.000055 -0.000571 -0.000152 df Au 10.744144 11.863048 18.510452 -0.000091 -0.000063 0.000062 df Au 10.504050 12.358089 7.761047 -0.000167 -0.000362 0.000027 df Au 16.911966 29.361343 18.775988 0.000013 0.000305 -0.000015 df Au 17.507464 29.478258 7.779283 -0.000208 0.000329 0.000049 df Au 28.926980 15.341178 18.758953 0.000181 -0.000319 0.000128 df Au 28.810709 14.911487 7.831276 0.000226 0.000027 -0.000008 df Au 20.813984 10.065051 7.137282 -0.000069 0.000061 -0.000257 df S 20.132494 6.033890 8.925321 -0.000080 -0.000098 -0.000085 df Au 20.919543 6.502273 13.268065 0.000103 -0.000129 0.000018 df Au 19.849958 9.849790 19.357126 -0.000047 -0.000168 0.000047 df S 21.779252 6.219056 17.612178 0.000243 -0.000238 0.000073 df Au 25.662857 24.963824 7.154209 0.000468 -0.000154 -0.000398 df S 29.467560 26.387497 9.002619 0.000334 0.000415 0.000172 df Au 28.606543 26.778838 13.341256 -0.000007 0.000075 0.000203 df Au 26.163080 24.215973 19.426669 -0.000023 -0.000358 0.000273 df S 28.324043 27.697960 17.669566 -0.000131 0.000220 -0.000361 df Au 10.345782 21.731782 7.079227 0.000243 -0.000128 -0.000077 df S 7.163800 24.297268 8.856844 0.000037 -0.000126 -0.000397 df Au 7.170368 23.336802 13.191063 0.000170 -0.000158 0.000103 df Au 10.534773 22.502138 19.328904 0.000005 0.000012 0.000414 df S 6.461971 22.671229 17.524060 0.000128 0.000284 0.000620 df Au 18.903877 18.909237 13.247591 -0.000028 -0.000348 0.000082 df C 5.836216 16.250794 6.197031 0.000292 -0.000271 0.000565 df C 12.964666 6.536729 6.906931 -0.000005 0.000654 -0.000164 df C 5.478305 15.401870 19.051454 0.000957 -0.000130 -0.000032 df C 13.663555 6.553968 20.214428 0.000229 -0.000014 -0.000439 df C 5.059267 25.676219 18.539798 0.000251 -0.000715 -0.000114 df C 4.128281 23.049351 7.735041 0.000328 0.000262 0.000033 df C 15.219046 21.617809 3.166381 -0.000368 0.000173 0.000220 df C 14.218260 19.327860 23.231834 -0.000047 0.000290 -0.000368 df C 10.827361 29.476343 20.387886 -0.000340 -0.000134 -0.000004 df C 22.592379 32.147520 19.497032 -0.000832 -0.000968 0.000009 df C 23.252182 31.570456 6.220691 0.000315 -0.000057 -0.000092 df C 11.219045 30.208189 6.814555 0.000791 -0.000568 -0.000105 df C 23.054414 20.855092 3.213372 -0.000442 0.000151 0.000624 df C 29.841791 29.687475 8.008470 -0.000484 -0.001358 0.000003 df C 31.606150 27.506627 18.779015 -0.000480 0.000230 -0.000073 df C 21.522740 22.638325 23.295655 0.000466 0.000151 -0.000199 df C 32.186229 20.535611 20.287153 0.000234 0.000419 0.000177 df C 28.427212 9.054635 19.521345 -0.000533 0.000547 0.000225 df C 27.783199 8.913474 6.209147 0.000099 0.000090 0.000039 df C 32.670945 19.905513 7.130800 -0.001037 -0.000526 -0.000053 df C 18.511793 14.294247 3.158207 -0.000159 -0.000104 0.000108 df C 22.745349 4.021028 7.851049 -0.000216 0.000333 0.000007 df C 19.868602 3.503372 18.619828 0.000063 0.000385 0.000170 df C 20.669891 14.656485 23.295573 -0.000159 -0.000065 -0.000383 df H 5.363378 14.701569 4.903381 -0.000064 0.000213 0.000016 df H 7.181492 17.547695 5.304852 0.000098 -0.000068 0.000370 df H 4.105392 17.271069 6.707141 -0.000203 -0.000115 -0.000124 df H 12.089749 6.271652 8.762813 0.000095 0.000139 -0.000112 df H 14.692980 5.398554 6.771717 0.000230 -0.000188 -0.000260 df H 11.635481 6.004042 5.403856 -0.000347 -0.000215 -0.000513 df H 4.633254 14.171832 20.493750 0.000018 -0.000194 0.000618 df H 5.149070 14.620740 17.163220 -0.000346 0.000002 0.000067 df H 4.673612 17.309527 19.179822 -0.000178 0.000193 0.000125 df H 14.347134 4.655932 19.741358 0.000140 0.000033 -0.000070 df H 12.035896 6.398223 21.489173 0.000037 -0.000066 -0.000208 df H 15.179400 7.644189 21.109557 0.000060 -0.000029 -0.000362 df H 5.000782 25.699887 20.611673 -0.000151 0.000119 0.000061 df H 3.131340 25.754760 17.779275 -0.000120 -0.000091 0.000057 df H 6.159185 27.279019 17.834472 -0.000002 0.000141 -0.000222 df H 3.789133 21.142707 8.458872 -0.000260 -0.000137 0.000065 df H 4.171062 23.034818 5.662788 0.000138 0.000131 -0.000133 df H 2.644052 24.335256 8.400585 0.000033 0.000232 0.000014 df H 13.981731 22.527959 1.774475 0.000058 0.000302 0.000137 df H 16.736846 20.591926 2.194780 -0.000027 -0.000057 -0.000149 df H 16.039463 23.040594 4.421148 -0.000143 -0.000374 0.000240 df H 16.089715 18.949913 24.041826 0.000215 0.000006 0.000197 df H 13.664617 17.766682 21.993950 -0.000261 0.000377 -0.000407 df H 12.824801 19.550142 24.751851 -0.000244 -0.000338 0.000122 df H 11.015300 27.610222 21.266389 0.000077 0.000028 -0.000245 df H 8.848616 29.820881 19.876376 0.000172 0.000235 -0.000119 df H 11.465148 30.953651 21.694249 -0.000241 -0.000077 0.000283 df H 21.979378 32.973423 17.700846 0.000088 0.000393 -0.000176 df H 24.647025 31.860785 19.480160 0.000255 -0.000030 -0.000004 df H 22.054624 33.382693 21.076754 0.000094 0.000303 0.000680 df H 22.158179 32.727534 4.892948 0.000179 0.000217 -0.000190 df H 23.750372 29.753230 5.359149 0.000217 -0.000082 0.000144 df H 24.973271 32.590985 6.759282 -0.000182 -0.000009 0.000267 df H 9.382257 29.250932 6.695197 -0.000088 -0.000347 -0.000205 df H 11.435489 31.548161 5.243750 -0.000031 0.000349 -0.000637 df H 11.380727 31.196935 8.625554 -0.000327 0.000262 -0.000151 df H 24.180065 21.533984 1.606588 0.000676 0.000098 -0.000525 df H 21.365479 19.860618 2.535666 -0.000509 -0.000438 -0.000062 df H 24.192440 19.574704 4.372083 0.000338 0.000354 0.000110 df H 29.923528 29.739746 5.935817 0.000118 0.000065 -0.000760 df H 31.630211 30.371620 8.807828 0.000329 -0.000202 0.000362 df H 28.273180 30.847555 8.696717 -0.000480 0.000335 0.000440 df H 32.602006 29.182046 18.072336 -0.000157 0.000144 0.000078 df H 32.529674 25.791084 18.087234 0.000369 0.000004 0.000006 df H 31.582861 27.520137 20.851602 0.000007 -0.000077 0.000117 df H 20.307632 21.206007 24.175143 -0.000150 -0.000136 0.000043 df H 20.389213 23.833016 22.046321 0.000249 -0.000009 0.000008 df H 22.415018 23.802527 24.760114 -0.000500 0.000266 -0.000062 df H 33.594736 21.960422 19.758245 -0.000087 -0.000272 0.000274 df H 33.012969 19.235410 21.670479 -0.000341 0.000573 -0.000129 df H 30.512044 21.458036 21.081753 0.000331 -0.000147 -0.000562 df H 29.359227 9.100943 17.674573 0.000071 0.000181 0.000006 df H 27.170680 7.407461 19.639748 -0.000018 -0.000467 0.000232 df H 29.844319 8.988229 21.035092 0.000186 -0.000019 0.000127 df H 27.750794 6.906039 6.726076 0.000021 0.000054 0.000192 df H 29.362415 9.266364 4.914580 -0.000172 -0.000048 -0.000053 df H 25.989761 9.442009 5.320567 0.000218 -0.000109 0.000473 df H 32.838063 21.972211 7.050008 0.000155 0.000426 -0.000091 df H 33.787425 19.036582 5.611521 0.000421 -0.000177 -0.000663 df H 33.315822 19.212498 8.971548 0.000380 -0.000142 0.000076 df H 18.441095 12.785053 1.738718 0.000318 -0.000127 0.000120 df H 18.596666 16.141179 2.217252 -0.000022 0.000178 -0.000419 df H 16.840045 14.208276 4.372916 0.000000 -0.000083 0.000317 df H 22.701051 3.964856 5.779625 0.000005 0.000099 0.000013 df H 22.418205 2.122741 8.619718 -0.000368 0.000038 0.000142 df H 24.567218 4.744270 8.506913 0.000136 -0.000299 -0.000075 df H 19.867341 3.448265 20.691750 -0.000084 -0.000054 0.000045 df H 20.763874 1.791336 17.865040 0.000048 -0.000129 -0.000155 df H 17.935330 3.653631 17.907222 -0.000007 -0.000252 0.000095 df H 22.334851 14.982332 22.114688 0.000081 -0.000130 -0.000061 df H 21.132722 13.335420 24.825616 0.000049 0.000123 0.000051 df H 20.024594 16.456510 24.097619 -0.000014 0.000122 0.000270 df binding energy -20.8285744Ha -566.77459eV -13070.389kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6706622Ha Electrostatic = -1.4180973Ha Exchange-correlation = 7.3457663Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3915035Ha ===================== Total DFT-D energy = -18979.0109844Ha Total Energy Binding E Time Iter Ef -18979.010984Ha -20.8285744Ha 163.5m 15 Df binding energy extrapolated to T=0K -20.8285744 Ha -566.77459 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 175 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.866304 11.201686 9.353117 2 S 7.634202 11.809440 11.368842 3 Au 8.394599 9.862525 4.637931 4 S 7.078579 10.199894 2.614461 5 Au 9.549059 12.877442 7.028555 6 Au 11.559559 14.107431 8.603711 7 Au 7.249858 13.416394 5.450459 8 Au 7.775385 8.162697 6.975026 9 Au 5.689209 9.300182 8.524167 10 Au 8.458393 5.915005 5.394739 11 Au 12.363645 11.930835 7.051682 12 Au 14.487890 10.711942 8.291381 13 Au 11.666261 14.264069 5.791701 14 Au 14.337116 10.705401 5.476695 15 Au 7.187584 11.085086 6.987645 16 S 4.690323 8.294058 10.453673 17 S 15.525387 10.118113 3.474863 18 Au 12.692088 8.980960 7.026237 19 Au 11.571250 10.356862 9.377738 20 S 12.702637 11.089929 11.403307 21 Au 10.705880 11.503120 4.687249 22 S 11.633937 12.491504 2.664472 23 Au 12.773057 6.595295 8.564570 24 S 11.318383 16.473139 4.828578 25 S 11.186707 15.370432 10.608072 26 Au 10.485809 6.998130 6.994808 27 S 14.010337 6.287315 10.594073 28 Au 12.878543 6.490473 5.754334 29 S 14.979743 5.667354 4.835448 30 S 16.606006 9.931540 9.208057 31 Au 8.389110 5.710050 8.210189 32 S 6.674225 4.255329 9.132199 33 S 7.343702 5.208993 3.384651 34 S 7.223524 14.692758 3.417225 35 Au 9.496610 8.422937 9.343717 36 S 9.545329 7.052781 11.360982 37 Au 10.965653 8.677426 4.658416 38 S 11.344776 7.363098 2.637708 39 Au 7.092997 13.512375 8.260466 40 Au 5.551113 9.304396 5.709191 41 S 3.783789 7.891805 4.827045 42 S 6.717980 15.707743 9.240637 43 Au 5.685556 6.277654 9.795309 44 Au 5.558504 6.539619 4.106969 45 Au 8.949427 15.537353 9.935825 46 Au 9.264551 15.599222 4.116620 47 Au 15.307499 8.118202 9.926810 48 Au 15.245971 7.890819 4.144133 49 Au 11.014286 5.326195 3.776887 50 S 10.653657 3.192997 4.723076 51 Au 11.070145 3.440855 7.021158 52 Au 10.504145 5.212284 10.243350 53 S 11.525084 3.290983 9.319963 54 Au 13.580199 13.210287 3.785844 55 S 15.593561 13.963662 4.763981 56 Au 15.137931 14.170751 7.059889 57 Au 13.844906 12.814541 10.280150 58 S 14.988438 14.657129 9.350331 59 Au 5.474752 11.499964 3.746166 60 S 3.790920 12.857560 4.686840 61 Au 3.794396 12.349304 6.980410 62 Au 5.574762 11.907619 10.228416 63 S 3.419528 11.997098 9.273333 64 Au 10.003501 10.006337 7.010323 65 C 3.088393 8.599550 3.279328 66 C 6.860606 3.459088 3.654990 67 C 2.898994 8.150319 10.081595 68 C 7.230442 3.468211 10.697015 69 C 2.677249 13.587270 9.810839 70 C 2.184592 12.197192 4.093207 71 C 8.053572 11.439652 1.675576 72 C 7.523979 10.227863 12.293757 73 C 5.729593 15.598209 10.788805 74 C 11.955372 17.011735 10.317385 75 C 12.304525 16.706366 3.291848 76 C 5.936863 15.985485 3.606107 77 C 12.199871 11.036040 1.700443 78 C 15.791596 15.709935 4.237900 79 C 16.725255 14.555880 9.937427 80 C 11.389343 11.979686 12.327530 81 C 17.032219 10.866977 10.735499 82 C 15.043033 4.791507 10.330251 83 C 14.702236 4.716807 3.285739 84 C 17.288720 10.533544 3.773457 85 C 9.796019 7.564190 1.671251 86 C 12.036320 2.127837 4.154596 87 C 10.514011 1.853904 9.853189 88 C 10.938035 7.755878 12.327486 89 H 2.838178 7.779735 2.594757 90 H 3.800282 9.285840 2.807207 91 H 2.172480 9.139456 3.549266 92 H 6.397620 3.318815 4.637081 93 H 7.775190 2.856792 3.583439 94 H 6.157231 3.177202 2.859598 95 H 2.451812 7.499410 10.844825 96 H 2.724770 7.736962 9.082385 97 H 2.473169 9.159807 10.149525 98 H 7.592176 2.463813 10.446677 99 H 6.369122 3.385794 11.371580 100 H 8.032592 4.045131 11.170696 101 H 2.646300 13.599794 10.907228 102 H 1.657034 13.628832 9.408387 103 H 3.259300 14.435435 9.437596 104 H 2.005123 11.188239 4.476242 105 H 2.207231 12.189501 2.996618 106 H 1.399172 12.877663 4.445398 107 H 7.398813 11.921282 0.939011 108 H 8.856758 10.896778 1.161427 109 H 8.487718 12.192557 2.339571 110 H 8.514310 10.027862 12.722386 111 H 7.231004 9.401723 11.638697 112 H 6.786592 10.345490 13.098115 113 H 5.829046 14.610701 11.253689 114 H 4.682486 15.780530 10.518125 115 H 6.067095 16.379967 11.480102 116 H 11.630986 17.448784 9.366884 117 H 13.042644 16.860002 10.308457 118 H 11.670805 17.665361 11.153338 119 H 11.725603 17.318665 2.589236 120 H 12.568155 15.744731 2.835940 121 H 13.215286 17.246406 3.576858 122 H 4.964876 15.478927 3.542946 123 H 6.051400 16.694568 2.774873 124 H 6.022421 16.508707 4.564447 125 H 12.795539 11.395294 0.850170 126 H 11.306125 10.509786 1.341817 127 H 12.802088 10.358487 2.313607 128 H 15.834849 15.737596 3.141099 129 H 16.737987 16.071969 4.660902 130 H 14.961523 16.323823 4.602104 131 H 17.252238 15.442474 9.563468 132 H 17.213962 13.648054 9.571352 133 H 16.712930 14.563029 11.034193 134 H 10.746336 11.221736 12.792935 135 H 10.789507 12.611889 11.666411 136 H 11.861517 12.595755 13.102488 137 H 17.777569 11.620955 10.455613 138 H 17.469711 10.178941 11.467524 139 H 16.146278 11.355103 11.155983 140 H 15.536234 4.816012 9.352981 141 H 14.378105 3.919860 10.392907 142 H 15.792933 4.756366 11.131291 143 H 14.685088 3.654519 3.559286 144 H 15.537921 4.903548 2.600684 145 H 13.753189 4.996496 2.815523 146 H 17.377155 11.627193 3.730703 147 H 17.879535 10.073725 2.969489 148 H 17.629974 10.166816 4.747539 149 H 9.758607 6.765559 0.920090 150 H 9.840932 8.541544 1.173319 151 H 8.911368 7.518696 2.314048 152 H 12.012879 2.098111 3.058446 153 H 11.863203 1.123306 4.561358 154 H 13.000412 2.510560 4.501665 155 H 10.513344 1.824743 10.949603 156 H 10.987769 0.947934 9.453772 157 H 9.490968 1.933418 9.476094 158 H 11.819094 7.928309 11.702589 159 H 11.182955 7.056801 13.137150 160 H 10.596559 8.708410 12.751911 ---------------------------------------------------------------------- Energy is -20.828574383 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.231 4.544 Dihedral: 7 39 9 40 -6.346 -5.496 Dihedral: 40 9 31 10 5.821 5.258 Dihedral: 10 31 23 28 -6.325 -5.341 Dihedral: 28 23 12 14 5.588 4.829 Dihedral: 14 12 6 13 -6.140 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 175 -18979.0109844 -0.0000461 0.001358 0.019764 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619277Ha -20.4368666Ha 1.44E-02 163.6m 1 Ef -18978.612628Ha -20.4302183Ha 1.12E-02 163.6m 2 Ef -18978.620237Ha -20.4378272Ha 2.48E-03 163.7m 3 Ef -18978.619559Ha -20.4371485Ha 1.23E-03 163.7m 4 Ef -18978.619444Ha -20.4370336Ha 8.33E-04 163.8m 5 Ef -18978.619405Ha -20.4369954Ha 5.73E-04 163.8m 6 Ef -18978.619401Ha -20.4369906Ha 9.12E-05 163.8m 7 Ef -18978.619421Ha -20.4370110Ha 3.77E-05 163.9m 8 Ef -18978.619425Ha -20.4370151Ha 1.89E-05 163.9m 9 Ef -18978.619427Ha -20.4370166Ha 1.05E-05 164.0m 10 Ef -18978.619428Ha -20.4370175Ha 6.05E-06 164.0m 11 Ef -18978.619428Ha -20.4370184Ha 2.60E-06 164.1m 12 Ef -18978.619429Ha -20.4370190Ha 1.16E-06 164.1m 13 Ef -18978.619429Ha -20.4370192Ha 6.93E-07 164.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16853Ha -4.586eV Energy of Lowest Unoccupied Molecular Orbital: -0.11484Ha -3.125eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.754235 21.165310 17.676184 -0.000130 0.000638 -0.000303 df S 14.426204 22.309473 21.487441 -0.000183 0.000170 0.000037 df Au 15.863903 18.636854 8.763346 0.000156 0.000135 -0.000186 df S 13.378158 19.279120 4.938824 -0.000607 0.000475 0.000420 df Au 18.046394 24.335145 13.281933 0.000221 0.000571 0.000287 df Au 21.842707 26.659766 16.257169 0.002203 0.004105 0.000622 df Au 13.701772 25.357314 10.301865 -0.003381 0.003246 -0.000410 df Au 14.696870 15.426429 13.179464 -0.000009 -0.000328 -0.000081 df Au 10.750679 17.576423 16.103014 -0.004541 -0.000898 0.000042 df Au 15.980991 11.177528 10.197763 -0.001418 -0.004471 -0.000622 df Au 23.361531 22.546436 13.326519 -0.000237 0.000195 0.000424 df Au 27.376356 20.241817 15.671250 -0.004545 -0.001686 0.000687 df Au 22.046399 26.957782 10.942146 -0.002131 -0.003307 -0.000199 df Au 27.094863 20.228147 10.355007 0.005068 0.001030 -0.000627 df Au 13.584886 20.946601 13.203920 0.000082 -0.000446 0.000087 df S 8.856442 15.678706 19.749914 -0.000766 0.000461 -0.000562 df S 29.341439 19.128713 6.570386 0.000115 0.000034 0.000309 df Au 23.981070 16.973830 13.279630 -0.000175 0.000283 -0.000046 df Au 21.866746 19.573802 17.719742 -0.000284 0.000104 -0.000071 df S 23.999252 20.964504 21.552277 -0.000347 0.000953 0.000074 df Au 20.235170 21.736476 8.855171 0.000299 0.000075 0.000074 df S 21.984595 23.601793 5.032104 -0.000658 0.000092 0.000073 df Au 24.134443 12.464319 16.180721 0.003576 -0.004155 -0.000182 df S 21.387538 31.128331 9.117319 0.000214 -0.000218 0.000076 df S 21.146177 29.045991 20.044017 0.000152 0.000411 -0.000389 df Au 19.815447 13.225971 13.218456 0.000176 0.000167 0.000041 df S 26.474160 11.873367 20.017546 0.000290 -0.000380 -0.000205 df Au 24.337125 12.268484 10.871773 -0.003108 0.004646 -0.000276 df S 28.308065 10.713337 9.126157 0.000108 -0.000385 -0.000405 df S 31.375785 18.767244 17.407386 -0.000192 -0.000756 -0.000733 df Au 15.854939 10.794384 15.517984 0.000440 0.004338 0.000179 df S 12.613398 8.045669 17.267310 -0.000052 -0.000067 0.000237 df S 13.881081 9.836917 6.398408 0.000092 -0.000023 0.000264 df S 13.645664 27.765653 6.459182 -0.000498 0.000330 0.000525 df Au 17.949159 15.917213 17.658386 0.000097 -0.000394 -0.000007 df S 18.043460 13.332801 21.468375 0.000106 0.000259 0.000731 df Au 20.724147 16.397108 8.798672 -0.000190 -0.000286 0.000357 df S 21.433089 13.913463 4.982952 -0.000580 -0.000130 -0.000243 df Au 13.402644 25.535703 15.610868 0.002964 -0.002587 0.000472 df Au 10.489673 17.579324 10.787312 0.005166 0.000217 -0.000411 df S 7.152144 14.910582 9.112691 0.000060 0.000287 -0.000301 df S 12.698682 29.681297 17.470279 0.000277 -0.000622 -0.000395 df Au 10.743078 11.864254 18.513235 0.000151 -0.000668 -0.000100 df Au 10.505591 12.354512 7.757806 -0.000380 -0.000226 0.000090 df Au 16.915449 29.357124 18.780733 -0.000122 0.000237 0.000025 df Au 17.505659 29.476446 7.775573 -0.000143 0.000321 0.000034 df Au 28.924264 15.337804 18.760426 0.000330 -0.000139 0.000074 df Au 28.812158 14.918872 7.827583 0.000310 0.000289 -0.000060 df Au 20.812325 10.063859 7.137465 -0.000169 0.000010 -0.000276 df S 20.139608 6.032179 8.927072 -0.000111 0.000157 0.000187 df Au 20.920256 6.498658 13.268604 0.000061 -0.000173 -0.000074 df Au 19.851288 9.847787 19.357453 0.000077 -0.000440 -0.000062 df S 21.774573 6.214816 17.612659 0.000475 0.000174 -0.000214 df Au 25.658006 24.964767 7.153572 0.000229 -0.000213 -0.000350 df S 29.462621 26.395079 8.998300 0.000298 0.000502 -0.000053 df Au 28.609073 26.780234 13.339930 0.000027 0.000060 0.000169 df Au 26.163065 24.217612 19.426214 0.000012 -0.000295 0.000151 df S 28.330350 27.694599 17.670959 -0.000481 0.000071 -0.000132 df Au 10.348513 21.730907 7.079456 0.000543 -0.000325 -0.000253 df S 7.160913 24.292108 8.858102 0.000042 -0.000094 -0.000025 df Au 7.167845 23.340903 13.191687 0.000087 -0.000059 0.000030 df Au 10.535967 22.503444 19.329785 0.000019 0.000100 0.000407 df S 6.463444 22.678313 17.524067 0.000258 0.000041 0.000357 df Au 18.905183 18.913009 13.246619 0.000068 -0.000108 0.000193 df C 5.844801 16.249744 6.186848 0.000473 -0.000343 0.000983 df C 12.966756 6.529727 6.915668 -0.000068 0.000392 -0.000124 df C 5.472841 15.403448 19.038831 0.000710 -0.000141 -0.000054 df C 13.663791 6.561557 20.228163 0.000378 -0.000002 -0.000563 df C 5.067300 25.688507 18.538485 0.000165 -0.000760 -0.000101 df C 4.125924 23.037642 7.739195 0.000215 0.000229 0.000053 df C 15.222943 21.624869 3.168150 -0.000300 0.000141 0.000169 df C 14.216489 19.316137 23.230277 -0.000098 0.000177 -0.000211 df C 10.834318 29.471105 20.399536 -0.000401 -0.000041 -0.000223 df C 22.595857 32.149012 19.489610 -0.000707 -0.000836 0.000032 df C 23.248889 31.563564 6.211548 0.000299 -0.000095 0.000178 df C 11.214695 30.210032 6.822542 0.000730 -0.000508 -0.000090 df C 23.057615 20.846855 3.213408 -0.000271 -0.000285 0.000250 df C 29.832746 29.697221 8.009932 -0.000290 -0.001111 -0.000036 df C 31.615110 27.497984 18.777976 -0.000182 0.000353 -0.000017 df C 21.516499 22.645317 23.289974 0.000942 -0.000193 -0.000373 df C 32.176882 20.533886 20.298580 0.000237 0.000524 0.000032 df C 28.425876 9.049187 19.515118 -0.000527 0.000645 0.000272 df C 27.779364 8.923220 6.196400 0.000079 0.000169 0.000369 df C 32.676327 19.909968 7.140100 -0.000731 -0.000468 -0.000055 df C 18.504938 14.290922 3.162488 0.000245 -0.000220 0.000328 df C 22.757593 4.022143 7.853280 0.000090 0.000050 -0.000202 df C 19.853629 3.501861 18.618237 -0.000002 0.000360 0.000359 df C 20.679308 14.659044 23.290910 -0.000252 -0.000084 -0.000347 df H 5.376990 14.701243 4.888528 -0.000210 -0.000108 -0.000239 df H 7.191480 17.550814 5.300577 0.000376 0.000149 0.000268 df H 4.110016 17.266509 6.693852 -0.000432 -0.000030 -0.000048 df H 12.088938 6.267584 8.770634 0.000128 0.000061 -0.000086 df H 14.695374 5.391937 6.786334 0.000137 -0.000133 -0.000208 df H 11.641112 5.994238 5.410614 -0.000307 -0.000186 -0.000527 df H 4.626173 14.175643 20.481803 0.000093 -0.000168 0.000604 df H 5.149353 14.618450 17.151258 -0.000299 -0.000006 0.000064 df H 4.668326 17.311228 19.162191 -0.000059 0.000164 0.000149 df H 14.340314 4.659018 19.759122 0.000213 -0.000290 -0.000158 df H 12.036440 6.415078 21.506228 -0.000241 -0.000081 0.000080 df H 15.183672 7.651008 21.119009 0.000174 0.000156 -0.000235 df H 5.011081 25.715694 20.611149 -0.000192 0.000139 0.000337 df H 3.138201 25.770664 17.780084 -0.000266 -0.000059 0.000008 df H 6.170598 27.287943 17.828251 0.000166 0.000347 -0.000382 df H 3.788826 21.132770 8.469724 -0.000256 -0.000244 0.000135 df H 4.167776 23.017297 5.666573 0.000091 0.000159 -0.000283 df H 2.641682 24.325343 8.401335 0.000058 0.000296 0.000002 df H 13.985967 22.536378 1.776277 -0.000016 0.000390 0.000082 df H 16.741997 20.599849 2.196342 0.000106 -0.000190 -0.000278 df H 16.040696 23.047860 4.425504 -0.000115 -0.000141 0.000377 df H 16.089090 18.936614 24.037808 0.000375 -0.000022 0.000168 df H 13.662789 17.756511 21.989533 -0.000244 0.000181 -0.000510 df H 12.823254 19.538159 24.750853 -0.000337 -0.000245 0.000174 df H 11.019852 27.600970 21.271751 0.000103 -0.000169 -0.000130 df H 8.854433 29.820776 19.893672 -0.000069 0.000204 -0.000104 df H 11.479072 30.941813 21.711532 -0.000086 0.000070 0.000575 df H 21.976019 32.973943 17.695165 0.000039 0.000387 -0.000225 df H 24.650767 31.863184 19.465649 0.000337 -0.000061 -0.000054 df H 22.061101 33.382861 21.071463 0.000022 0.000270 0.000722 df H 22.150930 32.713506 4.879754 0.000081 0.000385 -0.000309 df H 23.750203 29.742861 5.357192 0.000193 -0.000403 0.000103 df H 24.967348 32.592259 6.744584 -0.000089 0.000161 0.000276 df H 9.376966 29.253471 6.708369 -0.000192 -0.000353 -0.000293 df H 11.425723 31.549943 5.250867 -0.000118 0.000372 -0.000626 df H 11.384092 31.199243 8.632791 -0.000256 0.000313 -0.000092 df H 24.184132 21.523288 1.607183 0.000516 -0.000033 -0.000376 df H 21.370229 19.851175 2.535772 -0.000290 -0.000359 -0.000019 df H 24.193690 19.569248 4.376124 0.000218 0.000435 0.000035 df H 29.911976 29.751452 5.937762 0.000067 -0.000026 -0.000593 df H 31.620146 30.382588 8.809432 0.000207 -0.000215 0.000337 df H 28.262540 30.852407 8.701541 -0.000395 0.000176 0.000420 df H 32.613528 29.173282 18.073232 -0.000027 0.000284 0.000006 df H 32.533683 25.780982 18.081916 0.000378 -0.000156 -0.000091 df H 31.590178 27.507273 20.850877 -0.000125 -0.000088 0.000247 df H 20.295820 21.216347 24.167227 -0.000259 -0.000043 0.000004 df H 20.385593 23.840949 22.039240 0.000218 -0.000036 0.000070 df H 22.406175 23.809804 24.755146 -0.000510 0.000178 -0.000250 df H 33.592813 21.953599 19.772659 0.000177 -0.000146 0.000145 df H 32.995596 19.231156 21.686370 -0.000162 0.000323 0.000247 df H 30.501391 21.461498 21.088064 -0.000082 0.000030 -0.000316 df H 29.355805 9.097019 17.667074 0.000096 0.000248 -0.000088 df H 27.168898 7.402182 19.635142 -0.000141 -0.000465 0.000289 df H 29.844192 8.983157 21.027805 0.000164 0.000033 0.000169 df H 27.755886 6.914183 6.709226 0.000165 -0.000055 0.000280 df H 29.352663 9.282588 4.895567 -0.000126 -0.000066 -0.000202 df H 25.981746 9.450207 5.314278 0.000116 0.000064 0.000388 df H 32.845040 21.976782 7.062844 0.000170 0.000468 -0.000101 df H 33.792233 19.042696 5.619319 0.000415 -0.000178 -0.000738 df H 33.318308 19.212666 8.980801 0.000434 -0.000179 0.000267 df H 18.434341 12.783287 1.740691 0.000322 -0.000254 0.000053 df H 18.583871 16.139978 2.224789 -0.000079 0.000273 -0.000362 df H 16.833502 14.201780 4.378017 -0.000122 -0.000019 0.000322 df H 22.711241 3.965418 5.781799 -0.000089 0.000152 -0.000070 df H 22.434959 2.124243 8.625320 -0.000355 -0.000037 0.000228 df H 24.576095 4.752693 8.510061 0.000043 -0.000237 0.000053 df H 19.852729 3.442899 20.690911 -0.000033 -0.000151 0.000361 df H 20.744110 1.787475 17.860407 0.000162 -0.000409 -0.000262 df H 17.920617 3.660194 17.903410 -0.000373 -0.000207 -0.000113 df H 22.342013 14.986479 22.107028 0.000137 -0.000089 -0.000068 df H 21.146277 13.335371 24.817782 0.000123 0.000004 0.000066 df H 20.036185 16.458954 24.095332 -0.000015 0.000212 0.000215 df binding energy -20.8286455Ha -566.77652eV -13070.433kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.7088322Ha Electrostatic = -1.3778927Ha Exchange-correlation = 7.3437834Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3916264Ha ===================== Total DFT-D energy = -18979.0110556Ha Total Energy Binding E Time Iter Ef -18979.011056Ha -20.8286455Ha 164.4m 15 Df binding energy extrapolated to T=0K -20.8286455 Ha -566.77652 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 176 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.865959 11.200199 9.353834 2 S 7.634018 11.805665 11.370664 3 Au 8.394816 9.862199 4.637363 4 S 7.079416 10.202071 2.613513 5 Au 9.549740 12.877604 7.028496 6 Au 11.558663 14.107741 8.602923 7 Au 7.250665 13.418513 5.451512 8 Au 7.777248 8.163315 6.974272 9 Au 5.689014 9.301043 8.521348 10 Au 8.456776 5.914893 5.396424 11 Au 12.362390 11.931060 7.052090 12 Au 14.486944 10.711508 8.292868 13 Au 11.666452 14.265444 5.790334 14 Au 14.337984 10.704274 5.479633 15 Au 7.188812 11.084464 6.987213 16 S 4.686627 8.296814 10.451204 17 S 15.526821 10.122479 3.476899 18 Au 12.690236 8.982164 7.027277 19 Au 11.571384 10.358010 9.376884 20 S 12.699857 11.093938 11.404974 21 Au 10.707991 11.502448 4.685955 22 S 11.633747 12.489531 2.662875 23 Au 12.771397 6.595834 8.562469 24 S 11.317797 16.472403 4.824678 25 S 11.190075 15.370477 10.606837 26 Au 10.485883 6.998882 6.994906 27 S 14.009522 6.283115 10.592829 28 Au 12.878652 6.492202 5.753095 29 S 14.979983 5.669254 4.829354 30 S 16.603351 9.931198 9.211592 31 Au 8.390072 5.712142 8.211763 32 S 6.674723 4.257585 9.137467 33 S 7.345552 5.205472 3.385892 34 S 7.220974 14.692951 3.418052 35 Au 9.498286 8.423027 9.344416 36 S 9.548188 7.055414 11.360575 37 Au 10.966747 8.676976 4.656057 38 S 11.341902 7.362687 2.636865 39 Au 7.092374 13.512912 8.260916 40 Au 5.550896 9.302577 5.708400 41 S 3.784751 7.890340 4.822228 42 S 6.719853 15.706666 9.244874 43 Au 5.684992 6.278293 9.796782 44 Au 5.559319 6.537726 4.105254 45 Au 8.951270 15.535121 9.938336 46 Au 9.263596 15.598263 4.114656 47 Au 15.306061 8.116416 9.927590 48 Au 15.246738 7.894727 4.142179 49 Au 11.013408 5.325565 3.776984 50 S 10.657422 3.192092 4.724003 51 Au 11.070523 3.438942 7.021443 52 Au 10.504849 5.211224 10.243523 53 S 11.522608 3.288739 9.320218 54 Au 13.577632 13.210786 3.785507 55 S 15.590948 13.967674 4.761696 56 Au 15.139270 14.171489 7.059187 57 Au 13.844898 12.815409 10.279910 58 S 14.991775 14.655350 9.351069 59 Au 5.476197 11.499501 3.746287 60 S 3.789392 12.854830 4.687506 61 Au 3.793060 12.351474 6.980740 62 Au 5.575394 11.908310 10.228882 63 S 3.420307 12.000846 9.273337 64 Au 10.004192 10.008333 7.009809 65 C 3.092936 8.598994 3.273939 66 C 6.861712 3.455383 3.659614 67 C 2.896103 8.151153 10.074916 68 C 7.230567 3.472226 10.704283 69 C 2.681500 13.593772 9.810144 70 C 2.183345 12.190995 4.095406 71 C 8.055635 11.443388 1.676513 72 C 7.523042 10.221660 12.292933 73 C 5.733274 15.595437 10.794969 74 C 11.957213 17.012525 10.313457 75 C 12.302782 16.702719 3.287009 76 C 5.934561 15.986461 3.610334 77 C 12.201564 11.031680 1.700462 78 C 15.786809 15.715093 4.238674 79 C 16.729996 14.551307 9.936877 80 C 11.386041 11.983386 12.324524 81 C 17.027273 10.866064 10.741546 82 C 15.042326 4.788623 10.326956 83 C 14.700207 4.721964 3.278994 84 C 17.291568 10.535901 3.778378 85 C 9.792391 7.562430 1.673517 86 C 12.042800 2.128426 4.155777 87 C 10.506088 1.853105 9.852347 88 C 10.943018 7.757232 12.325019 89 H 2.845381 7.779563 2.586898 90 H 3.805567 9.287491 2.804944 91 H 2.174927 9.137043 3.542234 92 H 6.397191 3.316662 4.641220 93 H 7.776457 2.853290 3.591174 94 H 6.160211 3.172014 2.863174 95 H 2.448065 7.501427 10.838503 96 H 2.724920 7.735751 9.076055 97 H 2.470372 9.160707 10.140195 98 H 7.588567 2.465446 10.456077 99 H 6.369409 3.394713 11.380605 100 H 8.034853 4.048739 11.175698 101 H 2.651750 13.608159 10.906950 102 H 1.660665 13.637248 9.408815 103 H 3.265340 14.440158 9.434304 104 H 2.004960 11.182980 4.481985 105 H 2.205492 12.180229 2.998621 106 H 1.397918 12.872417 4.445795 107 H 7.401055 11.925738 0.939965 108 H 8.859483 10.900971 1.162254 109 H 8.488371 12.196402 2.341876 110 H 8.513980 10.020825 12.720260 111 H 7.230037 9.396341 11.636360 112 H 6.785774 10.339149 13.097587 113 H 5.831454 14.605804 11.256526 114 H 4.685564 15.780475 10.527278 115 H 6.074463 16.373702 11.489248 116 H 11.629208 17.449059 9.363878 117 H 13.044624 16.861271 10.300778 118 H 11.674232 17.665450 11.150538 119 H 11.721767 17.311242 2.582255 120 H 12.568066 15.739244 2.834904 121 H 13.212151 17.247081 3.569080 122 H 4.962077 15.480270 3.549916 123 H 6.046232 16.695511 2.778639 124 H 6.024202 16.509928 4.568276 125 H 12.797691 11.389633 0.850485 126 H 11.308638 10.504789 1.341873 127 H 12.802749 10.355600 2.315745 128 H 15.828736 15.743791 3.142128 129 H 16.732661 16.077773 4.661751 130 H 14.955892 16.326390 4.604657 131 H 17.258336 15.437836 9.563943 132 H 17.216084 13.642708 9.568538 133 H 16.716802 14.556222 11.033809 134 H 10.740085 11.227207 12.788746 135 H 10.787591 12.616087 11.662664 136 H 11.856837 12.599605 13.099859 137 H 17.776551 11.617344 10.463240 138 H 17.460517 10.176690 11.475933 139 H 16.140641 11.356936 11.159323 140 H 15.534423 4.813935 9.349013 141 H 14.377162 3.917066 10.390470 142 H 15.792866 4.753682 11.127435 143 H 14.687782 3.658828 3.550370 144 H 15.532760 4.912134 2.590623 145 H 13.748948 5.000834 2.812195 146 H 17.380847 11.629612 3.737496 147 H 17.882080 10.076961 2.973615 148 H 17.631289 10.166905 4.752435 149 H 9.755033 6.764624 0.921134 150 H 9.834161 8.540908 1.177308 151 H 8.907906 7.515258 2.316747 152 H 12.018271 2.098409 3.059596 153 H 11.872069 1.124101 4.564323 154 H 13.005109 2.515017 4.503330 155 H 10.505612 1.821904 10.949159 156 H 10.977310 0.945891 9.451321 157 H 9.483182 1.936891 9.474077 158 H 11.822884 7.930503 11.698535 159 H 11.190128 7.056774 13.133005 160 H 10.602692 8.709704 12.750701 ---------------------------------------------------------------------- Energy is -20.828645538 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.221 4.544 Dihedral: 7 39 9 40 -6.349 -5.496 Dihedral: 40 9 31 10 5.788 5.258 Dihedral: 10 31 23 28 -6.276 -5.341 Dihedral: 28 23 12 14 5.574 4.829 Dihedral: 14 12 6 13 -6.153 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 176 -18979.0110556 -0.0000712 0.001111 0.010112 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619290Ha -20.4368804Ha 1.44E-02 164.5m 1 Ef -18978.612630Ha -20.4302203Ha 1.12E-02 164.6m 2 Ef -18978.620193Ha -20.4377829Ha 2.47E-03 164.6m 3 Ef -18978.619517Ha -20.4371069Ha 1.20E-03 164.6m 4 Ef -18978.619406Ha -20.4369961Ha 8.04E-04 164.7m 5 Ef -18978.619374Ha -20.4369640Ha 5.68E-04 164.7m 6 Ef -18978.619373Ha -20.4369629Ha 9.13E-05 164.8m 7 Ef -18978.619394Ha -20.4369836Ha 3.80E-05 164.8m 8 Ef -18978.619398Ha -20.4369879Ha 1.91E-05 164.9m 9 Ef -18978.619399Ha -20.4369894Ha 1.06E-05 164.9m 10 Ef -18978.619400Ha -20.4369902Ha 6.33E-06 165.0m 11 Ef -18978.619401Ha -20.4369911Ha 2.65E-06 165.0m 12 Ef -18978.619402Ha -20.4369916Ha 1.22E-06 165.1m 13 Ef -18978.619402Ha -20.4369918Ha 7.32E-07 165.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16855Ha -4.587eV Energy of Lowest Unoccupied Molecular Orbital: -0.11479Ha -3.124eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.755936 21.161337 17.679175 -0.000033 0.000439 -0.000239 df S 14.426901 22.308343 21.488565 -0.000089 0.000339 0.000071 df Au 15.864578 18.634888 8.763211 0.000114 0.000061 -0.000107 df S 13.378405 19.276635 4.938512 -0.000725 0.000339 0.000416 df Au 18.046989 24.333477 13.281715 0.000336 0.000470 0.000301 df Au 21.840870 26.660576 16.254984 0.002131 0.004162 0.000674 df Au 13.703232 25.360803 10.302939 -0.003387 0.003399 -0.000431 df Au 14.699307 15.430002 13.178347 0.000094 -0.000364 -0.000164 df Au 10.750109 17.578981 16.100576 -0.004467 -0.000758 -0.000240 df Au 15.978383 11.179490 10.202107 -0.001451 -0.004364 -0.000454 df Au 23.357684 22.545993 13.325477 -0.000342 0.000030 0.000474 df Au 27.373352 20.243345 15.672314 -0.004555 -0.001714 0.000601 df Au 22.044105 26.958563 10.939294 -0.002088 -0.003224 -0.000362 df Au 27.094214 20.224578 10.359697 0.005006 0.000929 -0.000420 df Au 13.587892 20.946097 13.204389 0.000222 -0.000556 0.000200 df S 8.854230 15.682201 19.750128 -0.000628 0.000585 -0.000271 df S 29.339562 19.132954 6.571923 -0.000393 -0.000124 0.000175 df Au 23.977282 16.975839 13.281969 -0.000277 0.000455 0.000085 df Au 21.867927 19.574245 17.717473 -0.000417 0.000019 -0.000350 df S 23.999582 20.965068 21.553120 -0.000502 0.001160 0.000470 df Au 20.238096 21.734186 8.850777 0.000475 0.000073 -0.000034 df S 21.983488 23.603016 5.030035 -0.000619 0.000477 0.000452 df Au 24.129584 12.467155 16.179547 0.003275 -0.003970 -0.000510 df S 21.385045 31.129137 9.115852 0.000178 -0.000220 -0.000038 df S 21.149353 29.042878 20.043216 0.000031 0.000075 -0.000391 df Au 19.814770 13.228020 13.219303 0.000116 0.000079 0.000226 df S 26.473236 11.869878 20.017212 0.000270 -0.000653 0.000068 df Au 24.336946 12.271146 10.870725 -0.003199 0.004674 -0.000234 df S 28.309110 10.715585 9.122210 0.000229 -0.000543 -0.000512 df S 31.372206 18.768843 17.408195 -0.000190 -0.000716 -0.000844 df Au 15.855716 10.801095 15.521771 0.000649 0.004552 0.000070 df S 12.612843 8.049663 17.271136 -0.000323 0.000180 0.000138 df S 13.884446 9.836163 6.399891 0.000310 0.000250 0.000071 df S 13.645003 27.763555 6.457628 -0.000093 -0.000009 0.000517 df Au 17.952016 15.917897 17.659484 0.000171 -0.000514 0.000260 df S 18.042048 13.336068 21.464512 -0.000168 0.000569 0.000434 df Au 20.727484 16.396021 8.794828 -0.000076 -0.000448 0.000013 df S 21.434408 13.913758 4.983655 -0.000632 0.000180 -0.000175 df Au 13.402401 25.537802 15.609672 0.002893 -0.002539 0.000487 df Au 10.486761 17.576587 10.788495 0.005042 0.000141 -0.000389 df S 7.151254 14.907172 9.108906 0.000078 0.000159 -0.000276 df S 12.701489 29.683663 17.472259 0.000382 -0.000502 -0.000490 df Au 10.742255 11.864778 18.516893 0.000302 -0.001092 -0.000182 df Au 10.505759 12.353991 7.755108 -0.000564 -0.000108 0.000119 df Au 16.916880 29.353637 18.784071 -0.000238 0.000167 0.000084 df Au 17.505681 29.474314 7.772474 -0.000048 0.000319 0.000013 df Au 28.923198 15.336667 18.759103 0.000473 -0.000019 0.000021 df Au 28.811820 14.922655 7.825825 0.000365 0.000425 -0.000088 df Au 20.811215 10.062361 7.137208 -0.000303 -0.000112 -0.000292 df S 20.143218 6.030906 8.928097 -0.000026 0.000309 0.000389 df Au 20.920770 6.497019 13.268307 0.000024 -0.000189 -0.000128 df Au 19.851863 9.846747 19.356994 0.000214 -0.000635 -0.000124 df S 21.772881 6.213647 17.611805 0.000521 0.000382 -0.000415 df Au 25.652563 24.966720 7.154565 -0.000046 -0.000277 -0.000280 df S 29.458641 26.398809 8.994883 0.000143 0.000388 -0.000301 df Au 28.612020 26.781160 13.339050 0.000065 0.000035 0.000101 df Au 26.163279 24.218855 19.425455 0.000049 -0.000144 -0.000010 df S 28.334439 27.692824 17.672664 -0.000658 -0.000097 0.000175 df Au 10.349821 21.729141 7.080353 0.000625 -0.000351 -0.000286 df S 7.159235 24.289542 8.857751 0.000076 -0.000090 0.000348 df Au 7.163279 23.345203 13.189824 -0.000012 0.000021 -0.000053 df Au 10.537422 22.505695 19.327113 -0.000016 0.000188 0.000346 df S 6.464462 22.681713 17.520707 0.000366 -0.000143 0.000070 df Au 18.906467 18.916923 13.245072 0.000133 0.000175 0.000258 df C 5.846852 16.249306 6.182602 0.000415 -0.000289 0.000743 df C 12.968211 6.527842 6.921094 -0.000131 -0.000065 -0.000179 df C 5.469647 15.405007 19.033766 0.000044 -0.000097 -0.000006 df C 13.662462 6.563603 20.233094 0.000307 -0.000166 -0.000297 df C 5.069383 25.692877 18.539022 0.000126 -0.000316 -0.000044 df C 4.124012 23.032523 7.739367 -0.000067 0.000002 -0.000048 df C 15.224370 21.622171 3.166877 -0.000138 0.000012 0.000075 df C 14.216801 19.314265 23.232949 -0.000134 -0.000122 0.000036 df C 10.837642 29.470715 20.401908 -0.000288 0.000087 -0.000174 df C 22.597893 32.148807 19.485775 -0.000261 -0.000175 0.000049 df C 23.246277 31.560897 6.210715 0.000208 -0.000137 0.000154 df C 11.213176 30.210722 6.827894 0.000199 -0.000127 -0.000153 df C 23.058381 20.846167 3.209811 -0.000025 -0.000554 -0.000340 df C 29.831693 29.702957 8.009249 -0.000096 -0.000258 -0.000093 df C 31.620628 27.495160 18.779095 0.000256 0.000240 0.000086 df C 21.516178 22.642684 23.288429 0.000925 -0.000490 -0.000472 df C 32.171940 20.532447 20.301709 0.000125 0.000405 0.000075 df C 28.426117 9.047001 19.511782 -0.000317 0.000471 0.000223 df C 27.778029 8.927103 6.192733 0.000033 0.000134 0.000374 df C 32.678108 19.912165 7.144937 0.000056 -0.000208 -0.000029 df C 18.507096 14.291160 3.164185 0.000475 -0.000163 0.000412 df C 22.762562 4.021187 7.853287 0.000311 -0.000232 -0.000232 df C 19.849087 3.500906 18.617786 -0.000138 0.000169 0.000218 df C 20.679030 14.659570 23.289412 -0.000129 -0.000014 -0.000163 df H 5.378148 14.701885 4.884155 -0.000173 0.000009 -0.000115 df H 7.194916 17.549450 5.298067 0.000282 0.000079 0.000330 df H 4.113457 17.267123 6.690159 -0.000290 -0.000111 -0.000043 df H 12.087470 6.267550 8.774793 0.000151 -0.000019 -0.000128 df H 14.696564 5.390560 6.796447 -0.000078 0.000004 -0.000150 df H 11.645558 5.991440 5.414744 -0.000162 -0.000106 -0.000361 df H 4.623328 14.177812 20.476079 0.000279 -0.000046 0.000376 df H 5.150495 14.617676 17.146833 -0.000268 0.000007 0.000180 df H 4.666409 17.312538 19.153948 0.000125 -0.000049 0.000124 df H 14.338675 4.661205 19.763719 0.000226 -0.000252 -0.000147 df H 12.034962 6.418413 21.509911 -0.000034 -0.000013 -0.000045 df H 15.181763 7.652239 21.125652 0.000117 0.000108 -0.000172 df H 5.013617 25.716811 20.611499 -0.000194 0.000105 0.000276 df H 3.140613 25.777423 17.780658 -0.000210 -0.000050 0.000028 df H 6.174564 27.290495 17.829920 0.000059 0.000106 -0.000329 df H 3.788963 21.128447 8.471024 -0.000185 -0.000043 0.000067 df H 4.164247 23.012157 5.667210 0.000031 0.000181 -0.000120 df H 2.640926 24.320422 8.402070 0.000224 0.000240 -0.000056 df H 13.987752 22.530046 1.771903 -0.000073 0.000459 0.000052 df H 16.745787 20.596884 2.199164 0.000102 -0.000231 -0.000286 df H 16.037450 23.049800 4.422913 -0.000100 0.000075 0.000446 df H 16.090174 18.936158 24.038057 0.000261 -0.000007 0.000004 df H 13.664465 17.753296 21.993507 -0.000108 0.000154 -0.000457 df H 12.824606 19.539047 24.753664 -0.000294 -0.000152 0.000111 df H 11.023965 27.600892 21.273520 -0.000025 0.000015 -0.000158 df H 8.856467 29.816269 19.898488 -0.000097 0.000028 -0.000023 df H 11.482041 30.939940 21.715028 -0.000082 -0.000106 0.000531 df H 21.974383 32.971513 17.692555 0.000091 0.000275 0.000035 df H 24.651782 31.863242 19.458763 0.000028 -0.000063 -0.000116 df H 22.061740 33.380477 21.067143 0.000008 -0.000010 0.000404 df H 22.148940 32.710609 4.879672 0.000247 0.000227 -0.000057 df H 23.745306 29.739725 5.357279 0.000143 -0.000260 0.000187 df H 24.965848 32.588947 6.740237 -0.000171 0.000135 0.000147 df H 9.375470 29.255437 6.716590 -0.000015 -0.000220 -0.000352 df H 11.421592 31.551792 5.258247 -0.000202 0.000191 -0.000313 df H 11.390207 31.197518 8.638204 -0.000179 0.000276 -0.000229 df H 24.187501 21.522151 1.606769 0.000248 -0.000151 -0.000129 df H 21.371940 19.852397 2.528903 -0.000075 -0.000327 0.000033 df H 24.188736 19.567316 4.376269 0.000078 0.000434 0.000077 df H 29.910944 29.754812 5.938577 0.000006 -0.000163 -0.000073 df H 31.617273 30.387902 8.809575 -0.000176 -0.000290 0.000156 df H 28.260862 30.854839 8.699444 0.000032 -0.000261 0.000202 df H 32.620568 29.169178 18.073240 0.000028 0.000320 -0.000012 df H 32.535098 25.776721 18.083112 0.000201 -0.000004 -0.000092 df H 31.592707 27.505652 20.851568 -0.000272 -0.000064 0.000134 df H 20.292877 21.214651 24.162093 -0.000208 0.000130 -0.000143 df H 20.386831 23.840703 22.039112 0.000240 -0.000133 0.000159 df H 22.406799 23.804534 24.754973 -0.000382 0.000137 -0.000351 df H 33.586487 21.953883 19.776484 0.000191 -0.000146 0.000124 df H 32.993247 19.229705 21.687609 -0.000181 0.000429 0.000223 df H 30.497192 21.458304 21.094877 -0.000025 0.000058 -0.000226 df H 29.353933 9.095038 17.663077 0.000052 0.000254 0.000003 df H 27.168795 7.400975 19.634053 -0.000126 -0.000284 0.000324 df H 29.844815 8.982416 21.023484 0.000026 0.000081 0.000087 df H 27.756947 6.918176 6.704162 0.000265 0.000102 0.000236 df H 29.348966 9.286813 4.890315 -0.000402 -0.000152 -0.000082 df H 25.980912 9.454361 5.310937 0.000332 0.000076 0.000369 df H 32.846725 21.977917 7.068736 0.000115 0.000125 -0.000100 df H 33.792044 19.044642 5.624230 0.000213 -0.000059 -0.000536 df H 33.316928 19.212762 8.985402 0.000379 -0.000134 0.000161 df H 18.437796 12.785968 1.739137 0.000305 -0.000382 -0.000002 df H 18.582557 16.142636 2.232178 -0.000151 0.000181 -0.000160 df H 16.834584 14.198995 4.377965 -0.000142 0.000077 0.000234 df H 22.712913 3.963510 5.781666 -0.000161 0.000191 -0.000180 df H 22.442602 2.124185 8.628379 -0.000364 -0.000021 0.000248 df H 24.579167 4.757049 8.508727 -0.000066 -0.000152 0.000120 df H 19.851694 3.439517 20.691129 0.000025 -0.000214 0.000620 df H 20.737590 1.786492 17.857557 0.000219 -0.000428 -0.000218 df H 17.915702 3.664162 17.904544 -0.000453 -0.000100 -0.000174 df H 22.341091 14.988869 22.105849 0.000026 -0.000049 0.000055 df H 21.146493 13.332680 24.812930 0.000148 -0.000018 -0.000054 df H 20.037098 16.458925 24.095038 0.000068 0.000167 0.000075 df binding energy -20.8287263Ha -566.77872eV -13070.484kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.7227193Ha Electrostatic = -1.3649766Ha Exchange-correlation = 7.3447818Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3917345Ha ===================== Total DFT-D energy = -18979.0111364Ha Total Energy Binding E Time Iter Ef -18979.011136Ha -20.8287263Ha 165.4m 15 Df binding energy extrapolated to T=0K -20.8287263 Ha -566.77872 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 177 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.866859 11.198097 9.355416 2 S 7.634387 11.805067 11.371259 3 Au 8.395173 9.861158 4.637292 4 S 7.079547 10.200756 2.613348 5 Au 9.550055 12.876722 7.028381 6 Au 11.557691 14.108169 8.601767 7 Au 7.251438 13.420359 5.452081 8 Au 7.778538 8.165205 6.973681 9 Au 5.688713 9.302396 8.520058 10 Au 8.455396 5.915931 5.398722 11 Au 12.360354 11.930826 7.051539 12 Au 14.485354 10.712317 8.293432 13 Au 11.665238 14.265857 5.788825 14 Au 14.337641 10.702386 5.482116 15 Au 7.190403 11.084197 6.987462 16 S 4.685457 8.298663 10.451318 17 S 15.525828 10.124723 3.477712 18 Au 12.688231 8.983227 7.028515 19 Au 11.572009 10.358245 9.375683 20 S 12.700032 11.094236 11.405420 21 Au 10.709539 11.501236 4.683630 22 S 11.633161 12.490178 2.661780 23 Au 12.768826 6.597334 8.561847 24 S 11.316479 16.472830 4.823901 25 S 11.191756 15.368829 10.606413 26 Au 10.485525 6.999967 6.995354 27 S 14.009033 6.281269 10.592652 28 Au 12.878557 6.493611 5.752540 29 S 14.980536 5.670443 4.827265 30 S 16.601457 9.932044 9.212020 31 Au 8.390484 5.715693 8.213768 32 S 6.674429 4.259698 9.139492 33 S 7.347332 5.205073 3.386676 34 S 7.220625 14.691840 3.417229 35 Au 9.499798 8.423388 9.344996 36 S 9.547441 7.057143 11.358531 37 Au 10.968512 8.676401 4.654023 38 S 11.342600 7.362843 2.637237 39 Au 7.092245 13.514023 8.260283 40 Au 5.549355 9.301129 5.709026 41 S 3.784280 7.888536 4.820226 42 S 6.721339 15.707918 9.245921 43 Au 5.684557 6.278570 9.798718 44 Au 5.559408 6.537451 4.103826 45 Au 8.952027 15.533276 9.940102 46 Au 9.263607 15.597135 4.113016 47 Au 15.305497 8.115815 9.926890 48 Au 15.246558 7.896729 4.141248 49 Au 11.012821 5.324772 3.776848 50 S 10.659332 3.191418 4.724546 51 Au 11.070795 3.438074 7.021286 52 Au 10.505154 5.210674 10.243280 53 S 11.521713 3.288120 9.319766 54 Au 13.574752 13.211819 3.786033 55 S 15.588842 13.969648 4.759887 56 Au 15.140829 14.171979 7.058721 57 Au 13.845011 12.816066 10.279508 58 S 14.993940 14.654411 9.351971 59 Au 5.476890 11.498566 3.746761 60 S 3.788504 12.853472 4.687320 61 Au 3.790644 12.353749 6.979754 62 Au 5.576164 11.909501 10.227468 63 S 3.420846 12.002646 9.271559 64 Au 10.004872 10.010405 7.008990 65 C 3.094021 8.598763 3.271692 66 C 6.862482 3.454385 3.662485 67 C 2.894412 8.151978 10.072235 68 C 7.229864 3.473309 10.706892 69 C 2.682602 13.596085 9.810428 70 C 2.182333 12.188286 4.095497 71 C 8.056390 11.441960 1.675839 72 C 7.523207 10.220669 12.294347 73 C 5.735033 15.595231 10.796225 74 C 11.958290 17.012416 10.311428 75 C 12.301400 16.701307 3.286569 76 C 5.933757 15.986825 3.613166 77 C 12.201970 11.031316 1.698559 78 C 15.786252 15.718128 4.238312 79 C 16.732916 14.549812 9.937469 80 C 11.385871 11.981993 12.323706 81 C 17.024657 10.865303 10.743202 82 C 15.042453 4.787467 10.325191 83 C 14.699500 4.724019 3.277053 84 C 17.292510 10.537064 3.780938 85 C 9.793533 7.562556 1.674414 86 C 12.045429 2.127920 4.155781 87 C 10.503684 1.852600 9.852108 88 C 10.942872 7.757510 12.324226 89 H 2.845993 7.779902 2.584583 90 H 3.807386 9.286769 2.803616 91 H 2.176748 9.137368 3.540280 92 H 6.396414 3.316645 4.643421 93 H 7.777087 2.852562 3.596525 94 H 6.162564 3.170534 2.865359 95 H 2.446560 7.502575 10.835475 96 H 2.725525 7.735341 9.073713 97 H 2.469357 9.161401 10.135833 98 H 7.587700 2.466603 10.458510 99 H 6.368628 3.396478 11.382555 100 H 8.033843 4.049390 11.179213 101 H 2.653092 13.608750 10.907135 102 H 1.661941 13.640825 9.409119 103 H 3.267439 14.441508 9.435187 104 H 2.005033 11.180693 4.482673 105 H 2.203624 12.177509 2.998958 106 H 1.397518 12.869813 4.446184 107 H 7.402000 11.922387 0.937651 108 H 8.861489 10.899401 1.163747 109 H 8.486653 12.197429 2.340505 110 H 8.514553 10.020583 12.720392 111 H 7.230923 9.394640 11.638463 112 H 6.786489 10.339618 13.099075 113 H 5.833631 14.605763 11.257462 114 H 4.686640 15.778090 10.529826 115 H 6.076034 16.372711 11.491098 116 H 11.628343 17.447773 9.362497 117 H 13.045161 16.861302 10.297134 118 H 11.674570 17.664188 11.148252 119 H 11.720715 17.309709 2.582211 120 H 12.565475 15.737585 2.834950 121 H 13.211358 17.245328 3.566780 122 H 4.961285 15.481311 3.554267 123 H 6.044046 16.696489 2.782545 124 H 6.027438 16.509016 4.571140 125 H 12.799474 11.389032 0.850266 126 H 11.309544 10.505436 1.338238 127 H 12.800128 10.354578 2.315822 128 H 15.828190 15.745569 3.142560 129 H 16.731140 16.080585 4.661826 130 H 14.955004 16.327678 4.603547 131 H 17.262061 15.435664 9.563947 132 H 17.216832 13.640453 9.569171 133 H 16.718141 14.555364 11.034174 134 H 10.738528 11.226310 12.786029 135 H 10.788246 12.615957 11.662596 136 H 11.857167 12.596817 13.099768 137 H 17.773204 11.617495 10.465265 138 H 17.459274 10.175922 11.476588 139 H 16.138419 11.355245 11.162928 140 H 15.533432 4.812887 9.346898 141 H 14.377107 3.916427 10.389894 142 H 15.793196 4.753290 11.125148 143 H 14.688344 3.660941 3.547690 144 H 15.530804 4.914370 2.587843 145 H 13.748506 5.003032 2.810427 146 H 17.381738 11.630213 3.740614 147 H 17.881980 10.077990 2.976214 148 H 17.630559 10.166956 4.754870 149 H 9.756861 6.766043 0.920312 150 H 9.833466 8.542315 1.181217 151 H 8.908478 7.513785 2.316719 152 H 12.019156 2.097399 3.059526 153 H 11.876114 1.124070 4.565942 154 H 13.006735 2.517322 4.502624 155 H 10.505064 1.820114 10.949274 156 H 10.973860 0.945371 9.449812 157 H 9.480581 1.938991 9.474676 158 H 11.822396 7.931768 11.697912 159 H 11.190242 7.055350 13.130437 160 H 10.603175 8.709688 12.750545 ---------------------------------------------------------------------- Energy is -20.828726305 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.210 4.544 Dihedral: 7 39 9 40 -6.371 -5.496 Dihedral: 40 9 31 10 5.785 5.258 Dihedral: 10 31 23 28 -6.245 -5.341 Dihedral: 28 23 12 14 5.579 4.829 Dihedral: 14 12 6 13 -6.167 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 177 -18979.0111364 -0.0000808 0.001160 0.015416 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619271Ha -20.4368609Ha 1.44E-02 165.5m 1 Ef -18978.612624Ha -20.4302141Ha 1.12E-02 165.5m 2 Ef -18978.620199Ha -20.4377888Ha 2.47E-03 165.5m 3 Ef -18978.619523Ha -20.4371134Ha 1.21E-03 165.6m 4 Ef -18978.619411Ha -20.4370013Ha 8.12E-04 165.6m 5 Ef -18978.619378Ha -20.4369679Ha 5.74E-04 165.7m 6 Ef -18978.619375Ha -20.4369650Ha 9.13E-05 165.7m 7 Ef -18978.619396Ha -20.4369855Ha 3.79E-05 165.8m 8 Ef -18978.619400Ha -20.4369896Ha 1.90E-05 165.8m 9 Ef -18978.619401Ha -20.4369910Ha 1.05E-05 165.9m 10 Ef -18978.619402Ha -20.4369919Ha 6.16E-06 165.9m 11 Ef -18978.619403Ha -20.4369929Ha 2.63E-06 166.0m 12 Ef -18978.619403Ha -20.4369934Ha 1.17E-06 166.0m 13 Ef -18978.619404Ha -20.4369936Ha 7.06E-07 166.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16856Ha -4.587eV Energy of Lowest Unoccupied Molecular Orbital: -0.11480Ha -3.124eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.756978 21.156878 17.681151 0.000035 0.000275 -0.000152 df S 14.427587 22.303353 21.489577 0.000026 0.000452 0.000112 df Au 15.864353 18.632967 8.763726 0.000119 -0.000027 0.000012 df S 13.380985 19.276353 4.937080 -0.000614 0.000086 0.000279 df Au 18.047378 24.331124 13.281456 0.000374 0.000348 0.000291 df Au 21.839839 26.661547 16.251879 0.002086 0.004157 0.000628 df Au 13.704988 25.364050 10.304749 -0.003361 0.003401 -0.000297 df Au 14.701249 15.433164 13.176934 0.000207 -0.000328 -0.000261 df Au 10.749910 17.582073 16.098550 -0.004398 -0.000627 -0.000450 df Au 15.976725 11.180685 10.206092 -0.001408 -0.004218 -0.000243 df Au 23.355872 22.545777 13.323353 -0.000380 -0.000075 0.000455 df Au 27.371116 20.244556 15.673643 -0.004608 -0.001685 0.000475 df Au 22.041883 26.958493 10.936214 -0.002012 -0.003279 -0.000423 df Au 27.094661 20.220786 10.364598 0.004867 0.000870 -0.000133 df Au 13.589154 20.947358 13.204170 0.000363 -0.000476 0.000292 df S 8.850166 15.684220 19.748862 -0.000269 0.000466 -0.000035 df S 29.342694 19.139948 6.573128 -0.000656 -0.000187 -0.000023 df Au 23.974083 16.976819 13.283717 -0.000372 0.000611 0.000176 df Au 21.869292 19.574608 17.715338 -0.000460 -0.000046 -0.000487 df S 23.996833 20.965961 21.553409 -0.000371 0.000921 0.000530 df Au 20.239753 21.732026 8.847773 0.000582 0.000039 -0.000073 df S 21.984498 23.601365 5.028370 -0.000474 0.000640 0.000597 df Au 24.125107 12.468967 16.179743 0.003075 -0.003829 -0.000635 df S 21.382941 31.129774 9.110846 0.000134 -0.000113 -0.000127 df S 21.154802 29.042507 20.042141 -0.000117 -0.000228 -0.000275 df Au 19.814406 13.227777 13.219236 -0.000001 -0.000007 0.000352 df S 26.471947 11.864421 20.016888 0.000109 -0.000631 0.000274 df Au 24.338635 12.272496 10.869341 -0.003144 0.004615 -0.000313 df S 28.310050 10.720277 9.115509 0.000315 -0.000450 -0.000365 df S 31.368659 18.769912 17.414313 -0.000023 -0.000496 -0.000699 df Au 15.856243 10.805489 15.525837 0.000805 0.004641 0.000028 df S 12.613337 8.052364 17.276812 -0.000442 0.000235 -0.000081 df S 13.887144 9.830553 6.401704 0.000359 0.000409 -0.000120 df S 13.641619 27.763857 6.456553 0.000277 -0.000265 0.000408 df Au 17.954523 15.918097 17.659106 0.000215 -0.000552 0.000434 df S 18.044246 13.338430 21.461259 -0.000466 0.000607 0.000083 df Au 20.729089 16.395197 8.792364 -0.000014 -0.000512 -0.000202 df S 21.433091 13.913899 4.984108 -0.000438 0.000407 -0.000006 df Au 13.403202 25.539693 15.609412 0.002860 -0.002659 0.000383 df Au 10.483526 17.573727 10.788723 0.004874 0.000054 -0.000414 df S 7.151659 14.903222 9.102984 0.000092 0.000003 -0.000026 df S 12.703920 29.686022 17.478948 0.000301 -0.000260 -0.000440 df Au 10.739894 11.867129 18.519076 0.000274 -0.001101 -0.000134 df Au 10.507623 12.350763 7.751903 -0.000603 -0.000051 0.000088 df Au 16.920155 29.351546 18.788206 -0.000272 0.000111 0.000147 df Au 17.504271 29.473278 7.768531 0.000039 0.000314 -0.000013 df Au 28.921061 15.333652 18.760016 0.000525 -0.000020 0.000012 df Au 28.812785 14.928134 7.822919 0.000357 0.000356 -0.000083 df Au 20.810532 10.061108 7.138054 -0.000385 -0.000195 -0.000276 df S 20.148263 6.028631 8.928567 0.000084 0.000335 0.000418 df Au 20.921244 6.494961 13.268882 0.000012 -0.000176 -0.000142 df Au 19.852860 9.845822 19.356936 0.000248 -0.000610 -0.000118 df S 21.768835 6.209113 17.612734 0.000494 0.000379 -0.000487 df Au 25.648554 24.967751 7.156536 -0.000265 -0.000283 -0.000182 df S 29.455021 26.403055 8.992635 -0.000011 0.000066 -0.000412 df Au 28.614211 26.781604 13.338503 0.000080 0.000007 0.000024 df Au 26.163185 24.220050 19.424517 0.000096 0.000036 -0.000164 df S 28.340098 27.690659 17.674256 -0.000614 -0.000202 0.000403 df Au 10.350606 21.728762 7.082240 0.000454 -0.000190 -0.000173 df S 7.157595 24.286622 8.858323 0.000156 -0.000105 0.000550 df Au 7.160412 23.348014 13.189781 -0.000091 0.000058 -0.000082 df Au 10.538650 22.506538 19.324568 -0.000047 0.000256 0.000268 df S 6.464261 22.686778 17.519689 0.000426 -0.000350 -0.000173 df Au 18.907119 18.919374 13.243214 0.000161 0.000377 0.000230 df C 5.852385 16.248612 6.173613 0.000203 -0.000118 0.000372 df C 12.970447 6.521744 6.928153 -0.000133 -0.000397 -0.000275 df C 5.464335 15.406772 19.024422 -0.000595 -0.000030 0.000109 df C 13.661811 6.570193 20.243000 0.000189 -0.000210 -0.000101 df C 5.074964 25.702526 18.538241 -0.000007 0.000181 0.000048 df C 4.122954 23.023878 7.742941 -0.000233 -0.000185 -0.000065 df C 15.226185 21.625048 3.167512 0.000061 -0.000085 -0.000038 df C 14.215739 19.307140 23.231921 -0.000117 -0.000315 0.000269 df C 10.843521 29.467241 20.409832 -0.000023 0.000225 -0.000227 df C 22.602215 32.151346 19.480248 0.000230 0.000476 0.000100 df C 23.243232 31.556076 6.204948 0.000017 -0.000146 0.000178 df C 11.208178 30.212914 6.834603 -0.000343 0.000261 -0.000246 df C 23.060871 20.842699 3.210014 0.000150 -0.000515 -0.000758 df C 29.825470 29.710957 8.010170 0.000112 0.000555 -0.000144 df C 31.626767 27.488484 18.778197 0.000460 0.000098 0.000114 df C 21.511130 22.647268 23.284894 0.000477 -0.000514 -0.000327 df C 32.164084 20.529565 20.309440 -0.000072 0.000032 -0.000298 df C 28.426081 9.041387 19.506950 -0.000023 0.000062 0.000125 df C 27.774932 8.935318 6.183402 0.000015 0.000036 0.000399 df C 32.683559 19.916602 7.152065 0.000764 0.000064 -0.000086 df C 18.503286 14.289170 3.166532 0.000371 -0.000061 0.000232 df C 22.770823 4.022145 7.855415 0.000310 -0.000365 -0.000175 df C 19.838329 3.499531 18.616023 -0.000165 -0.000108 0.000092 df C 20.684769 14.660882 23.285430 0.000040 0.000118 0.000114 df H 5.389025 14.702003 4.872919 -0.000117 0.000064 -0.000042 df H 7.201402 17.551088 5.294682 0.000234 0.000031 0.000360 df H 4.117766 17.263511 6.680448 -0.000112 -0.000198 -0.000006 df H 12.085811 6.263961 8.780257 0.000146 -0.000086 -0.000174 df H 14.698950 5.385083 6.809469 -0.000233 0.000091 -0.000095 df H 11.651165 5.982837 5.420634 -0.000050 -0.000031 -0.000197 df H 4.615834 14.181750 20.466202 0.000408 0.000039 0.000173 df H 5.150975 14.615111 17.138367 -0.000259 -0.000034 0.000200 df H 4.662480 17.314643 19.138532 0.000220 -0.000166 0.000095 df H 14.334538 4.665516 19.776757 0.000286 -0.000329 -0.000199 df H 12.035474 6.431531 21.521576 0.000068 0.000020 -0.000025 df H 15.183684 7.657907 21.132706 0.000137 0.000113 -0.000098 df H 5.022123 25.727066 20.610395 -0.000190 0.000072 0.000162 df H 3.145933 25.789512 17.782110 -0.000083 -0.000080 0.000076 df H 6.183067 27.295770 17.825993 -0.000028 -0.000131 -0.000288 df H 3.790504 21.121564 8.479176 -0.000131 0.000092 0.000016 df H 4.161787 22.999309 5.671144 -0.000018 0.000201 -0.000003 df H 2.639970 24.312692 8.403159 0.000326 0.000234 -0.000121 df H 13.989267 22.531447 1.771648 -0.000091 0.000509 0.000044 df H 16.749328 20.601764 2.201397 -0.000022 -0.000197 -0.000217 df H 16.035396 23.054902 4.423920 -0.000103 0.000204 0.000453 df H 16.088863 18.927925 24.035168 0.000037 -0.000009 -0.000160 df H 13.664363 17.746292 21.992139 0.000024 0.000124 -0.000390 df H 12.824529 19.532908 24.752747 -0.000186 -0.000097 0.000015 df H 11.028000 27.595130 21.276965 -0.000135 0.000039 -0.000139 df H 8.860974 29.813339 19.910388 -0.000272 -0.000091 -0.000016 df H 11.490977 30.931857 21.726339 -0.000024 -0.000201 0.000514 df H 21.972147 32.972722 17.689459 0.000087 0.000206 0.000257 df H 24.655126 31.865890 19.447433 -0.000237 -0.000071 -0.000165 df H 22.066946 33.380618 21.062158 -0.000011 -0.000271 0.000085 df H 22.143950 32.700445 4.871591 0.000307 0.000134 0.000061 df H 23.744291 29.733310 5.356038 0.000154 -0.000265 0.000196 df H 24.962383 32.587828 6.729777 -0.000063 0.000172 0.000109 df H 9.370767 29.257769 6.729441 0.000122 -0.000125 -0.000385 df H 11.412343 31.553396 5.265155 -0.000240 0.000008 -0.000042 df H 11.394495 31.199145 8.643882 -0.000117 0.000254 -0.000325 df H 24.191733 21.517760 1.609116 -0.000002 -0.000201 0.000087 df H 21.375451 19.849132 2.527081 0.000052 -0.000354 0.000074 df H 24.186409 19.562816 4.380218 -0.000016 0.000337 0.000179 df H 29.902429 29.762309 5.940642 -0.000039 -0.000236 0.000345 df H 31.609708 30.397513 8.809102 -0.000486 -0.000342 -0.000039 df H 28.252997 30.857541 8.701406 0.000330 -0.000589 0.000016 df H 32.628310 29.162143 18.073761 0.000043 0.000327 0.000007 df H 32.536901 25.769956 18.078745 0.000028 0.000171 -0.000092 df H 31.598881 27.497174 20.850357 -0.000347 -0.000011 0.000034 df H 20.284490 21.221350 24.155816 -0.000119 0.000269 -0.000262 df H 20.386039 23.846981 22.033606 0.000225 -0.000157 0.000150 df H 22.404227 23.806722 24.752056 -0.000207 0.000139 -0.000339 df H 33.582258 21.949730 19.786939 0.000384 0.000041 0.000000 df H 32.981616 19.225657 21.697578 -0.000098 0.000303 0.000417 df H 30.489720 21.459097 21.101477 -0.000216 0.000225 -0.000065 df H 29.350907 9.089534 17.657446 -0.000022 0.000217 0.000180 df H 27.168417 7.396828 19.631536 -0.000009 -0.000024 0.000333 df H 29.845736 8.977742 21.016862 -0.000138 0.000113 -0.000049 df H 27.760111 6.925316 6.691444 0.000355 0.000055 0.000260 df H 29.341562 9.300278 4.876993 -0.000435 -0.000165 -0.000160 df H 25.974987 9.461556 5.305783 0.000242 0.000169 0.000238 df H 32.852477 21.981273 7.079899 0.000067 -0.000251 -0.000083 df H 33.796439 19.050652 5.631409 -0.000041 0.000079 -0.000246 df H 33.318465 19.212493 8.991382 0.000308 -0.000085 -0.000005 df H 18.435432 12.785942 1.739393 0.000273 -0.000412 0.000032 df H 18.573711 16.142615 2.239856 -0.000219 0.000012 0.000053 df H 16.831626 14.192639 4.380687 -0.000091 0.000135 0.000116 df H 22.719489 3.961969 5.783718 -0.000206 0.000193 -0.000241 df H 22.455430 2.125422 8.633016 -0.000364 -0.000046 0.000225 df H 24.585465 4.764523 8.509175 -0.000075 -0.000060 0.000163 df H 19.843072 3.434960 20.689284 0.000079 -0.000269 0.000608 df H 20.722301 1.784188 17.854052 0.000192 -0.000295 -0.000069 df H 17.905219 3.671299 17.904304 -0.000446 0.000039 -0.000158 df H 22.344523 14.992288 22.099584 -0.000024 0.000013 0.000107 df H 21.154690 13.331225 24.805369 0.000151 -0.000025 -0.000151 df H 20.044749 16.459533 24.093030 0.000184 0.000100 -0.000038 df binding energy -20.8288110Ha -566.78103eV -13070.537kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.7464672Ha Electrostatic = -1.3409923Ha Exchange-correlation = 7.3445436Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3918174Ha ===================== Total DFT-D energy = -18979.0112210Ha Total Energy Binding E Time Iter Ef -18979.011221Ha -20.8288110Ha 166.3m 15 Df binding energy extrapolated to T=0K -20.8288110 Ha -566.78103 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 178 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.867411 11.195737 9.356462 2 S 7.634750 11.802426 11.371794 3 Au 8.395054 9.860142 4.637564 4 S 7.080912 10.200607 2.612590 5 Au 9.550261 12.875476 7.028244 6 Au 11.557145 14.108683 8.600124 7 Au 7.252367 13.422077 5.453038 8 Au 7.779566 8.166879 6.972933 9 Au 5.688607 9.304033 8.518986 10 Au 8.454519 5.916564 5.400831 11 Au 12.359395 11.930711 7.050415 12 Au 14.484171 10.712958 8.294135 13 Au 11.664062 14.265820 5.787195 14 Au 14.337877 10.700379 5.484709 15 Au 7.191071 11.084864 6.987346 16 S 4.683306 8.299732 10.450648 17 S 15.527485 10.128424 3.478349 18 Au 12.686538 8.983746 7.029440 19 Au 11.572731 10.358437 9.374553 20 S 12.698577 11.094709 11.405573 21 Au 10.710416 11.500093 4.682040 22 S 11.633695 12.489304 2.660899 23 Au 12.766457 6.598293 8.561951 24 S 11.315365 16.473167 4.821252 25 S 11.194639 15.368633 10.605844 26 Au 10.485332 6.999838 6.995319 27 S 14.008351 6.278381 10.592481 28 Au 12.879451 6.494325 5.751808 29 S 14.981033 5.672927 4.823719 30 S 16.599579 9.932609 9.215258 31 Au 8.390762 5.718018 8.215919 32 S 6.674690 4.261127 9.142495 33 S 7.348760 5.202105 3.387636 34 S 7.218834 14.692000 3.416661 35 Au 9.501124 8.423494 9.344797 36 S 9.548604 7.058393 11.356809 37 Au 10.969361 8.675964 4.652719 38 S 11.341903 7.362918 2.637476 39 Au 7.092669 13.515024 8.260145 40 Au 5.547643 9.299616 5.709146 41 S 3.784495 7.886445 4.817091 42 S 6.722625 15.709166 9.249461 43 Au 5.683307 6.279814 9.799873 44 Au 5.560394 6.535742 4.102131 45 Au 8.953760 15.532169 9.942290 46 Au 9.262862 15.596587 4.110929 47 Au 15.304366 8.114219 9.927373 48 Au 15.247069 7.899628 4.139711 49 Au 11.012459 5.324109 3.777296 50 S 10.662002 3.190214 4.724794 51 Au 11.071045 3.436985 7.021590 52 Au 10.505681 5.210185 10.243249 53 S 11.519571 3.285721 9.320258 54 Au 13.572630 13.212365 3.787076 55 S 15.586926 13.971895 4.758697 56 Au 15.141988 14.172215 7.058432 57 Au 13.844961 12.816699 10.279012 58 S 14.996934 14.653266 9.352814 59 Au 5.477305 11.498366 3.747760 60 S 3.787636 12.851927 4.687623 61 Au 3.789127 12.355237 6.979731 62 Au 5.576814 11.909947 10.226121 63 S 3.420740 12.005326 9.271020 64 Au 10.005217 10.011701 7.008007 65 C 3.096949 8.598395 3.266935 66 C 6.863665 3.451158 3.666221 67 C 2.891602 8.152912 10.067290 68 C 7.229519 3.476796 10.712134 69 C 2.685555 13.601191 9.810015 70 C 2.181773 12.183711 4.097388 71 C 8.057350 11.443483 1.676175 72 C 7.522645 10.216898 12.293803 73 C 5.738144 15.593392 10.800418 74 C 11.960577 17.013760 10.308503 75 C 12.299788 16.698756 3.283517 76 C 5.931112 15.987985 3.616716 77 C 12.203288 11.029481 1.698666 78 C 15.782959 15.722361 4.238800 79 C 16.736164 14.546280 9.936994 80 C 11.383200 11.984418 12.321835 81 C 17.020500 10.863778 10.747293 82 C 15.042434 4.784496 10.322633 83 C 14.697861 4.728367 3.272115 84 C 17.295394 10.539412 3.784710 85 C 9.791517 7.561503 1.675657 86 C 12.049800 2.128428 4.156907 87 C 10.497992 1.851872 9.851175 88 C 10.945908 7.758205 12.322119 89 H 2.851749 7.779965 2.578637 90 H 3.810818 9.287636 2.801825 91 H 2.179028 9.135457 3.535141 92 H 6.395536 3.314745 4.646312 93 H 7.778349 2.849663 3.603416 94 H 6.165531 3.165981 2.868476 95 H 2.442594 7.504659 10.830247 96 H 2.725779 7.733984 9.069233 97 H 2.467278 9.162515 10.127675 98 H 7.585511 2.468884 10.465409 99 H 6.368898 3.403420 11.388728 100 H 8.034859 4.052390 11.182946 101 H 2.657593 13.614177 10.906551 102 H 1.664756 13.647222 9.409887 103 H 3.271938 14.444299 9.433109 104 H 2.005848 11.177050 4.486987 105 H 2.202323 12.170710 3.001040 106 H 1.397012 12.865723 4.446760 107 H 7.402801 11.923128 0.937516 108 H 8.863362 10.901984 1.164929 109 H 8.485566 12.200129 2.341038 110 H 8.513860 10.016226 12.718863 111 H 7.230869 9.390933 11.637739 112 H 6.786449 10.336370 13.098590 113 H 5.835766 14.602714 11.259285 114 H 4.689026 15.776539 10.536124 115 H 6.080763 16.368434 11.497083 116 H 11.627160 17.448413 9.360859 117 H 13.046931 16.862703 10.291138 118 H 11.677325 17.664262 11.145614 119 H 11.718074 17.304330 2.577935 120 H 12.564938 15.734190 2.834293 121 H 13.209524 17.244736 3.561245 122 H 4.958797 15.482545 3.561067 123 H 6.039152 16.697338 2.786200 124 H 6.029707 16.509877 4.574145 125 H 12.801714 11.386708 0.851508 126 H 11.311402 10.503708 1.337273 127 H 12.798896 10.352197 2.317912 128 H 15.823684 15.749536 3.143653 129 H 16.727137 16.085671 4.661576 130 H 14.950842 16.329107 4.604586 131 H 17.266158 15.431942 9.564223 132 H 17.217786 13.636874 9.566860 133 H 16.721408 14.550878 11.033534 134 H 10.734090 11.229855 12.782708 135 H 10.787827 12.619279 11.659682 136 H 11.855806 12.597975 13.098224 137 H 17.770966 11.615297 10.470797 138 H 17.453120 10.173780 11.481864 139 H 16.134465 11.355665 11.166421 140 H 15.531831 4.809974 9.343918 141 H 14.376907 3.914233 10.388562 142 H 15.793683 4.750816 11.121645 143 H 14.690018 3.664719 3.540960 144 H 15.526886 4.921495 2.580794 145 H 13.745371 5.006840 2.807700 146 H 17.384782 11.631989 3.746521 147 H 17.884305 10.081171 2.980013 148 H 17.631373 10.166813 4.758035 149 H 9.755610 6.766029 0.920447 150 H 9.828784 8.542304 1.185281 151 H 8.906913 7.510421 2.318160 152 H 12.022636 2.096584 3.060612 153 H 11.882902 1.124725 4.568395 154 H 13.010068 2.521277 4.502861 155 H 10.500502 1.817703 10.948297 156 H 10.965770 0.944151 9.447957 157 H 9.475034 1.942768 9.474550 158 H 11.824212 7.933577 11.694596 159 H 11.194580 7.054580 13.126436 160 H 10.607225 8.710010 12.749483 ---------------------------------------------------------------------- Energy is -20.828810975 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.188 4.544 Dihedral: 7 39 9 40 -6.389 -5.496 Dihedral: 40 9 31 10 5.811 5.258 Dihedral: 10 31 23 28 -6.233 -5.341 Dihedral: 28 23 12 14 5.596 4.829 Dihedral: 14 12 6 13 -6.165 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 178 -18979.0112210 -0.0000847 0.001101 0.014397 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619273Ha -20.4368633Ha 1.44E-02 166.4m 1 Ef -18978.612636Ha -20.4302261Ha 1.12E-02 166.4m 2 Ef -18978.620214Ha -20.4378037Ha 2.48E-03 166.5m 3 Ef -18978.619530Ha -20.4371201Ha 1.21E-03 166.5m 4 Ef -18978.619418Ha -20.4370075Ha 8.08E-04 166.6m 5 Ef -18978.619384Ha -20.4369743Ha 5.71E-04 166.6m 6 Ef -18978.619382Ha -20.4369718Ha 9.12E-05 166.7m 7 Ef -18978.619402Ha -20.4369923Ha 3.80E-05 166.7m 8 Ef -18978.619406Ha -20.4369964Ha 1.91E-05 166.8m 9 Ef -18978.619408Ha -20.4369979Ha 1.05E-05 166.8m 10 Ef -18978.619409Ha -20.4369988Ha 6.28E-06 166.9m 11 Ef -18978.619410Ha -20.4369997Ha 2.63E-06 166.9m 12 Ef -18978.619410Ha -20.4370002Ha 1.19E-06 167.0m 13 Ef -18978.619410Ha -20.4370004Ha 7.17E-07 167.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16857Ha -4.587eV Energy of Lowest Unoccupied Molecular Orbital: -0.11481Ha -3.124eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.757884 21.152655 17.683678 0.000081 0.000114 -0.000002 df S 14.427927 22.298116 21.490721 0.000117 0.000397 0.000224 df Au 15.864656 18.631222 8.763925 0.000172 -0.000109 0.000117 df S 13.384189 19.275688 4.935598 -0.000329 -0.000146 0.000008 df Au 18.047311 24.328130 13.280850 0.000372 0.000213 0.000265 df Au 21.838767 26.662416 16.248401 0.002061 0.004134 0.000518 df Au 13.706468 25.366439 10.306372 -0.003331 0.003329 -0.000059 df Au 14.703041 15.437064 13.175985 0.000333 -0.000237 -0.000362 df Au 10.748959 17.586277 16.097026 -0.004371 -0.000503 -0.000599 df Au 15.975770 11.181976 10.210333 -0.001336 -0.004087 -0.000039 df Au 23.354210 22.545772 13.320617 -0.000378 -0.000129 0.000397 df Au 27.368545 20.246748 15.674729 -0.004696 -0.001628 0.000335 df Au 22.039471 26.957539 10.933168 -0.001914 -0.003432 -0.000430 df Au 27.094743 20.218231 10.369535 0.004706 0.000849 0.000194 df Au 13.589893 20.949280 13.203288 0.000503 -0.000273 0.000358 df S 8.846483 15.685723 19.747581 0.000139 0.000157 0.000085 df S 29.345859 19.146654 6.574598 -0.000633 -0.000176 -0.000182 df Au 23.971431 16.977169 13.285361 -0.000454 0.000756 0.000253 df Au 21.871230 19.575211 17.713888 -0.000434 -0.000074 -0.000475 df S 23.995154 20.965833 21.552242 -0.000094 0.000479 0.000355 df Au 20.241189 21.730430 8.844086 0.000660 -0.000027 -0.000097 df S 21.986242 23.599173 5.025152 -0.000233 0.000566 0.000485 df Au 24.120509 12.470189 16.180904 0.002948 -0.003727 -0.000607 df S 21.380444 31.130608 9.106310 0.000057 0.000045 -0.000207 df S 21.159780 29.042086 20.041669 -0.000256 -0.000372 -0.000129 df Au 19.814062 13.227524 13.219115 -0.000132 -0.000096 0.000451 df S 26.470982 11.860315 20.015793 -0.000076 -0.000421 0.000368 df Au 24.340436 12.273131 10.867732 -0.002995 0.004508 -0.000491 df S 28.310255 10.725517 9.109413 0.000373 -0.000164 -0.000123 df S 31.364912 18.771887 17.420655 0.000200 -0.000184 -0.000374 df Au 15.856855 10.808999 15.530576 0.000925 0.004632 0.000071 df S 12.614388 8.055217 17.283049 -0.000418 0.000142 -0.000266 df S 13.889048 9.825444 6.404053 0.000235 0.000430 -0.000262 df S 13.638232 27.764412 6.454781 0.000561 -0.000374 0.000248 df Au 17.956814 15.919704 17.658748 0.000249 -0.000500 0.000569 df S 18.046863 13.339788 21.457806 -0.000611 0.000486 -0.000229 df Au 20.730721 16.395785 8.789709 0.000002 -0.000483 -0.000383 df S 21.432572 13.913233 4.984819 -0.000153 0.000524 0.000187 df Au 13.404095 25.540976 15.608880 0.002851 -0.002888 0.000223 df Au 10.479429 17.570973 10.789154 0.004676 -0.000039 -0.000466 df S 7.151525 14.899401 9.097231 0.000072 -0.000169 0.000253 df S 12.706039 29.688544 17.485971 0.000129 0.000059 -0.000256 df Au 10.736997 11.870793 18.522466 0.000102 -0.000806 0.000022 df Au 10.509961 12.348246 7.748754 -0.000523 -0.000041 0.000022 df Au 16.923479 29.348852 18.792133 -0.000248 0.000045 0.000205 df Au 17.502987 29.471614 7.764511 0.000120 0.000295 -0.000040 df Au 28.918517 15.330954 18.760134 0.000493 -0.000126 0.000019 df Au 28.812804 14.932907 7.820153 0.000307 0.000145 -0.000047 df Au 20.810294 10.059995 7.139592 -0.000422 -0.000210 -0.000239 df S 20.153417 6.025654 8.928242 0.000262 0.000256 0.000302 df Au 20.922151 6.492429 13.269384 0.000027 -0.000148 -0.000131 df Au 19.853377 9.845604 19.356552 0.000185 -0.000426 -0.000074 df S 21.764243 6.204137 17.614166 0.000344 0.000152 -0.000443 df Au 25.644559 24.969553 7.158493 -0.000433 -0.000226 -0.000036 df S 29.451058 26.407538 8.990559 -0.000159 -0.000239 -0.000477 df Au 28.617371 26.782749 13.337738 0.000094 -0.000007 -0.000075 df Au 26.163063 24.221723 19.423383 0.000099 0.000166 -0.000276 df S 28.347451 27.688784 17.675298 -0.000341 -0.000274 0.000585 df Au 10.350780 21.728717 7.084326 0.000152 0.000074 0.000033 df S 7.155131 24.283615 8.857278 0.000189 -0.000184 0.000579 df Au 7.156470 23.351850 13.189246 -0.000180 0.000088 -0.000052 df Au 10.539942 22.507124 19.321411 -0.000047 0.000323 0.000176 df S 6.463763 22.692717 17.518374 0.000385 -0.000409 -0.000330 df Au 18.907900 18.921531 13.240980 0.000164 0.000528 0.000141 df C 5.857209 16.248499 6.164791 -0.000077 0.000099 -0.000192 df C 12.972661 6.517211 6.935582 -0.000112 -0.000487 -0.000356 df C 5.459748 15.408456 19.015632 -0.001009 0.000023 0.000195 df C 13.660848 6.576091 20.252511 0.000013 -0.000235 0.000121 df C 5.080647 25.711546 18.537855 -0.000089 0.000567 0.000121 df C 4.121813 23.015173 7.745729 -0.000259 -0.000293 -0.000069 df C 15.228353 21.626259 3.167732 0.000196 -0.000099 -0.000080 df C 14.215360 19.301460 23.231603 -0.000082 -0.000393 0.000361 df C 10.849059 29.463683 20.417301 0.000259 0.000287 -0.000195 df C 22.605649 32.152875 19.474890 0.000587 0.000934 0.000121 df C 23.240346 31.551537 6.199727 -0.000128 -0.000155 0.000093 df C 11.204211 30.214950 6.841736 -0.000765 0.000540 -0.000285 df C 23.063085 20.840171 3.209937 0.000200 -0.000199 -0.000821 df C 29.819188 29.718376 8.010631 0.000220 0.001033 -0.000158 df C 31.632843 27.481631 18.777759 0.000461 -0.000025 0.000108 df C 21.505883 22.650569 23.282070 -0.000173 -0.000285 -0.000097 df C 32.156109 20.526899 20.316535 -0.000275 -0.000356 -0.000583 df C 28.426504 9.036382 19.502097 0.000250 -0.000411 -0.000006 df C 27.771749 8.942883 6.174370 -0.000001 -0.000117 0.000248 df C 32.687283 19.920406 7.159020 0.001167 0.000231 -0.000107 df C 18.499976 14.288334 3.168462 0.000044 0.000046 -0.000051 df C 22.778764 4.023287 7.857522 0.000144 -0.000384 -0.000032 df C 19.828398 3.498448 18.614300 -0.000174 -0.000369 -0.000081 df C 20.689371 14.662160 23.281889 0.000192 0.000236 0.000337 df H 5.397931 14.702495 4.863463 0.000007 0.000240 0.000170 df H 7.207510 17.551619 5.290525 0.000076 -0.000104 0.000443 df H 4.122872 17.261963 6.671524 0.000173 -0.000325 0.000021 df H 12.083988 6.261735 8.786001 0.000129 -0.000136 -0.000223 df H 14.701191 5.380388 6.822489 -0.000309 0.000096 -0.000066 df H 11.656586 5.975351 5.427058 0.000049 0.000036 -0.000052 df H 4.608060 14.185137 20.456379 0.000447 0.000075 0.000031 df H 5.152040 14.612990 17.130192 -0.000244 -0.000091 0.000197 df H 4.658143 17.316581 19.124379 0.000217 -0.000186 0.000088 df H 14.330658 4.669890 19.788507 0.000300 -0.000306 -0.000228 df H 12.035799 6.442182 21.532174 0.000279 0.000034 -0.000087 df H 15.184725 7.662375 21.140309 0.000098 0.000062 -0.000072 df H 5.029821 25.735366 20.609328 -0.000151 0.000045 -0.000083 df H 3.152044 25.801841 17.782920 0.000126 -0.000114 0.000129 df H 6.191362 27.301485 17.825114 -0.000192 -0.000405 -0.000169 df H 3.791729 21.114043 8.484902 -0.000117 0.000232 -0.000067 df H 4.158627 22.987321 5.674415 -0.000052 0.000198 0.000172 df H 2.638313 24.303596 8.404681 0.000409 0.000197 -0.000165 df H 13.991779 22.529851 1.769951 -0.000055 0.000492 0.000083 df H 16.753270 20.604121 2.204442 -0.000178 -0.000153 -0.000111 df H 16.033895 23.058616 4.423397 -0.000132 0.000218 0.000377 df H 16.088192 18.921219 24.033157 -0.000200 -0.000026 -0.000315 df H 13.664769 17.739896 21.992968 0.000177 0.000152 -0.000263 df H 12.825521 19.528433 24.752882 -0.000071 -0.000045 -0.000087 df H 11.032348 27.590117 21.280650 -0.000256 0.000167 -0.000187 df H 8.865423 29.809552 19.921052 -0.000369 -0.000202 -0.000012 df H 11.498495 30.924969 21.735688 -0.000003 -0.000346 0.000376 df H 21.969703 32.972383 17.685998 0.000072 0.000137 0.000464 df H 24.657953 31.868259 19.437257 -0.000420 -0.000066 -0.000193 df H 22.071267 33.381149 21.056595 -0.000021 -0.000472 -0.000184 df H 22.139646 32.691485 4.864841 0.000395 -0.000020 0.000235 df H 23.741997 29.727432 5.354670 0.000138 -0.000183 0.000235 df H 24.959754 32.585355 6.720399 0.000029 0.000179 0.000070 df H 9.366584 29.260815 6.741988 0.000227 -0.000026 -0.000417 df H 11.404416 31.555710 5.273059 -0.000266 -0.000157 0.000179 df H 11.399583 31.199534 8.650490 -0.000063 0.000209 -0.000427 df H 24.195903 21.514958 1.610905 -0.000172 -0.000157 0.000180 df H 21.378471 19.847138 2.523493 0.000049 -0.000451 0.000047 df H 24.184021 19.557477 4.382298 -0.000048 0.000157 0.000308 df H 29.895419 29.769857 5.941767 -0.000079 -0.000256 0.000587 df H 31.602153 30.406980 8.809390 -0.000612 -0.000327 -0.000140 df H 28.244940 30.861529 8.701335 0.000487 -0.000745 -0.000135 df H 32.637097 29.153740 18.073907 0.000036 0.000277 0.000039 df H 32.539331 25.762640 18.076852 -0.000126 0.000387 -0.000063 df H 31.605343 27.490045 20.849539 -0.000381 0.000030 -0.000097 df H 20.277502 21.224726 24.149454 -0.000029 0.000329 -0.000374 df H 20.384437 23.851341 22.028834 0.000201 -0.000203 0.000119 df H 22.401844 23.806706 24.750461 -0.000005 0.000143 -0.000270 df H 33.575885 21.947130 19.796561 0.000469 0.000146 -0.000090 df H 32.971799 19.222175 21.705133 -0.000089 0.000290 0.000436 df H 30.482263 21.458186 21.108342 -0.000248 0.000302 -0.000015 df H 29.348501 9.084717 17.651871 -0.000107 0.000177 0.000349 df H 27.168633 7.393175 19.628532 0.000128 0.000222 0.000321 df H 29.846978 8.973946 21.010641 -0.000250 0.000144 -0.000131 df H 27.761603 6.932110 6.679497 0.000412 0.000044 0.000251 df H 29.335279 9.312351 4.865705 -0.000505 -0.000181 -0.000155 df H 25.969680 9.468387 5.300110 0.000186 0.000214 0.000145 df H 32.857689 21.984141 7.089978 0.000043 -0.000547 -0.000081 df H 33.800112 19.055456 5.639185 -0.000248 0.000200 0.000016 df H 33.318364 19.212354 8.997291 0.000210 -0.000036 -0.000225 df H 18.433424 12.787821 1.738960 0.000249 -0.000358 0.000142 df H 18.567258 16.143919 2.248019 -0.000257 -0.000200 0.000284 df H 16.829426 14.187593 4.382810 0.000044 0.000184 -0.000055 df H 22.726313 3.960531 5.785738 -0.000246 0.000192 -0.000290 df H 22.468701 2.126446 8.636979 -0.000329 -0.000076 0.000189 df H 24.591891 4.771391 8.509407 -0.000054 0.000007 0.000190 df H 19.835001 3.431091 20.687032 0.000125 -0.000292 0.000433 df H 20.707904 1.782696 17.850969 0.000080 -0.000005 0.000131 df H 17.895975 3.677577 17.904529 -0.000233 0.000145 -0.000062 df H 22.347161 14.995951 22.094447 -0.000107 0.000079 0.000163 df H 21.160933 13.329848 24.798548 0.000118 -0.000040 -0.000257 df H 20.050666 16.460090 24.091223 0.000302 0.000057 -0.000134 df binding energy -20.8289025Ha -566.78352eV -13070.595kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.7674598Ha Electrostatic = -1.3208113Ha Exchange-correlation = 7.3453484Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3919021Ha ===================== Total DFT-D energy = -18979.0113126Ha Total Energy Binding E Time Iter Ef -18979.011313Ha -20.8289025Ha 167.2m 15 Df binding energy extrapolated to T=0K -20.8289025 Ha -566.78352 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 179 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.867890 11.193503 9.357799 2 S 7.634930 11.799655 11.372400 3 Au 8.395214 9.859218 4.637670 4 S 7.082608 10.200255 2.611806 5 Au 9.550226 12.873892 7.027923 6 Au 11.556578 14.109143 8.598283 7 Au 7.253151 13.423342 5.453897 8 Au 7.780514 8.168942 6.972431 9 Au 5.688104 9.306257 8.518179 10 Au 8.454013 5.917247 5.403075 11 Au 12.358516 11.930709 7.048967 12 Au 14.482810 10.714118 8.294709 13 Au 11.662786 14.265315 5.785583 14 Au 14.337921 10.699027 5.487322 15 Au 7.191462 11.085882 6.986879 16 S 4.681357 8.300527 10.449970 17 S 15.529160 10.131973 3.479128 18 Au 12.685135 8.983931 7.030310 19 Au 11.573757 10.358756 9.373786 20 S 12.697689 11.094641 11.404955 21 Au 10.711176 11.499248 4.680089 22 S 11.634618 12.488145 2.659196 23 Au 12.764024 6.598940 8.562566 24 S 11.314044 16.473608 4.818852 25 S 11.197274 15.368410 10.605595 26 Au 10.485150 6.999704 6.995255 27 S 14.007840 6.276208 10.591901 28 Au 12.880404 6.494661 5.750956 29 S 14.981142 5.675699 4.820494 30 S 16.597597 9.933655 9.218614 31 Au 8.391086 5.719876 8.218427 32 S 6.675246 4.262637 9.145796 33 S 7.349768 5.199401 3.388879 34 S 7.217042 14.692294 3.415723 35 Au 9.502337 8.424345 9.344607 36 S 9.549989 7.059112 11.354982 37 Au 10.970225 8.676276 4.651314 38 S 11.341629 7.362566 2.637853 39 Au 7.093142 13.515703 8.259863 40 Au 5.545475 9.298158 5.709374 41 S 3.784424 7.884424 4.814047 42 S 6.723746 15.710501 9.253177 43 Au 5.681774 6.281753 9.801667 44 Au 5.561632 6.534410 4.100464 45 Au 8.955519 15.530744 9.944369 46 Au 9.262182 15.595706 4.108802 47 Au 15.303020 8.112791 9.927435 48 Au 15.247079 7.902154 4.138247 49 Au 11.012333 5.323520 3.778109 50 S 10.664729 3.188639 4.724622 51 Au 11.071526 3.435645 7.021856 52 Au 10.505955 5.210070 10.243046 53 S 11.517141 3.283088 9.321015 54 Au 13.570516 13.213318 3.788111 55 S 15.584829 13.974267 4.757599 56 Au 15.143660 14.172821 7.058027 57 Au 13.844897 12.817584 10.278412 58 S 15.000825 14.652274 9.353365 59 Au 5.477397 11.498342 3.748864 60 S 3.786332 12.850336 4.687070 61 Au 3.787041 12.357267 6.979448 62 Au 5.577497 11.910257 10.224450 63 S 3.420476 12.008468 9.270324 64 Au 10.005630 10.012843 7.006825 65 C 3.099501 8.598335 3.262267 66 C 6.864837 3.448759 3.670152 67 C 2.889174 8.153804 10.062639 68 C 7.229009 3.479917 10.717167 69 C 2.688563 13.605964 9.809810 70 C 2.181170 12.179105 4.098863 71 C 8.058497 11.444123 1.676292 72 C 7.522444 10.213893 12.293635 73 C 5.741075 15.591510 10.804370 74 C 11.962394 17.014569 10.305668 75 C 12.298261 16.696354 3.280754 76 C 5.929013 15.989063 3.620491 77 C 12.204459 11.028143 1.698625 78 C 15.779635 15.726288 4.239043 79 C 16.739380 14.542653 9.936762 80 C 11.380423 11.986165 12.320341 81 C 17.016280 10.862367 10.751047 82 C 15.042658 4.781847 10.320065 83 C 14.696177 4.732370 3.267336 84 C 17.297365 10.541425 3.788390 85 C 9.789766 7.561061 1.676678 86 C 12.054003 2.129032 4.158022 87 C 10.492736 1.851299 9.850263 88 C 10.948344 7.758881 12.320245 89 H 2.856462 7.780225 2.573634 90 H 3.814050 9.287917 2.799625 91 H 2.181730 9.134637 3.530418 92 H 6.394571 3.313567 4.649352 93 H 7.779535 2.847179 3.610306 94 H 6.168400 3.162019 2.871876 95 H 2.438480 7.506451 10.825050 96 H 2.726342 7.732862 9.064907 97 H 2.464983 9.163540 10.120186 98 H 7.583458 2.471199 10.471627 99 H 6.369071 3.409056 11.394336 100 H 8.035410 4.054754 11.186970 101 H 2.661667 13.618569 10.905987 102 H 1.667990 13.653746 9.410316 103 H 3.276328 14.447324 9.432644 104 H 2.006497 11.173070 4.490017 105 H 2.200651 12.164366 3.002771 106 H 1.396135 12.860909 4.447566 107 H 7.404130 11.922284 0.936618 108 H 8.865449 10.903232 1.166540 109 H 8.484772 12.202094 2.340761 110 H 8.513505 10.012678 12.717799 111 H 7.231085 9.387549 11.638177 112 H 6.786974 10.334002 13.098661 113 H 5.838067 14.600061 11.261235 114 H 4.691380 15.774536 10.541767 115 H 6.084741 16.364789 11.502031 116 H 11.625866 17.448234 9.359027 117 H 13.048427 16.863956 10.285754 118 H 11.679612 17.664543 11.142670 119 H 11.715796 17.299589 2.574363 120 H 12.563724 15.731080 2.833569 121 H 13.208133 17.243428 3.556282 122 H 4.956583 15.484156 3.567706 123 H 6.034957 16.698562 2.790383 124 H 6.032400 16.510083 4.577642 125 H 12.803921 11.385226 0.852454 126 H 11.312999 10.502653 1.335375 127 H 12.797633 10.349371 2.319012 128 H 15.819974 15.753530 3.144248 129 H 16.723139 16.090681 4.661729 130 H 14.946579 16.331218 4.604548 131 H 17.270808 15.427495 9.564300 132 H 17.219072 13.633002 9.565858 133 H 16.724827 14.547105 11.033101 134 H 10.730392 11.231641 12.779341 135 H 10.786980 12.621586 11.657157 136 H 11.854545 12.597966 13.097380 137 H 17.767593 11.613921 10.475889 138 H 17.447925 10.171937 11.485862 139 H 16.130519 11.355183 11.170053 140 H 15.530558 4.807425 9.340968 141 H 14.377021 3.912300 10.386972 142 H 15.794340 4.748807 11.118352 143 H 14.690807 3.668315 3.534638 144 H 15.523561 4.927884 2.574820 145 H 13.742563 5.010455 2.804697 146 H 17.387540 11.633507 3.751855 147 H 17.886249 10.083713 2.984128 148 H 17.631319 10.166740 4.761161 149 H 9.754548 6.767023 0.920218 150 H 9.825370 8.542994 1.189600 151 H 8.905749 7.507751 2.319283 152 H 12.026247 2.095823 3.061681 153 H 11.889925 1.125267 4.570493 154 H 13.013468 2.524911 4.502984 155 H 10.496231 1.815655 10.947106 156 H 10.958151 0.943362 9.446326 157 H 9.470142 1.946090 9.474669 158 H 11.825608 7.935516 11.691878 159 H 11.197883 7.053852 13.122826 160 H 10.610355 8.710305 12.748526 ---------------------------------------------------------------------- Energy is -20.828902536 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.161 4.544 Dihedral: 7 39 9 40 -6.402 -5.496 Dihedral: 40 9 31 10 5.856 5.258 Dihedral: 10 31 23 28 -6.231 -5.341 Dihedral: 28 23 12 14 5.616 4.829 Dihedral: 14 12 6 13 -6.155 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 179 -18979.0113126 -0.0000916 0.001167 0.020413 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619212Ha -20.4368019Ha 1.44E-02 167.3m 1 Ef -18978.612626Ha -20.4302156Ha 1.12E-02 167.4m 2 Ef -18978.620224Ha -20.4378143Ha 2.48E-03 167.4m 3 Ef -18978.619531Ha -20.4371211Ha 1.22E-03 167.5m 4 Ef -18978.619416Ha -20.4370059Ha 8.16E-04 167.5m 5 Ef -18978.619380Ha -20.4369702Ha 5.69E-04 167.6m 6 Ef -18978.619377Ha -20.4369667Ha 9.11E-05 167.6m 7 Ef -18978.619397Ha -20.4369870Ha 3.81E-05 167.7m 8 Ef -18978.619401Ha -20.4369914Ha 1.92E-05 167.7m 9 Ef -18978.619403Ha -20.4369929Ha 1.06E-05 167.8m 10 Ef -18978.619404Ha -20.4369937Ha 6.31E-06 167.8m 11 Ef -18978.619405Ha -20.4369946Ha 2.63E-06 167.9m 12 Ef -18978.619405Ha -20.4369950Ha 1.21E-06 167.9m 13 Ef -18978.619405Ha -20.4369952Ha 7.26E-07 168.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16858Ha -4.587eV Energy of Lowest Unoccupied Molecular Orbital: -0.11485Ha -3.125eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.758138 21.149071 17.686516 0.000096 -0.000032 0.000215 df S 14.427328 22.290030 21.492990 0.000150 0.000209 0.000404 df Au 15.865064 18.629318 8.763262 0.000235 -0.000190 0.000187 df S 13.388367 19.276930 4.933319 0.000028 -0.000341 -0.000333 df Au 18.046813 24.324782 13.279604 0.000335 0.000075 0.000212 df Au 21.837360 26.663147 16.244486 0.002039 0.004077 0.000347 df Au 13.707991 25.368355 10.307835 -0.003279 0.003189 0.000245 df Au 14.705259 15.441391 13.175585 0.000485 -0.000090 -0.000446 df Au 10.747084 17.592056 16.095261 -0.004374 -0.000371 -0.000695 df Au 15.975171 11.182430 10.214686 -0.001262 -0.003993 0.000107 df Au 23.353368 22.546454 13.317694 -0.000322 -0.000109 0.000320 df Au 27.365971 20.249563 15.676004 -0.004788 -0.001549 0.000174 df Au 22.037368 26.956163 10.929973 -0.001783 -0.003655 -0.000390 df Au 27.095339 20.217178 10.375105 0.004543 0.000856 0.000533 df Au 13.589586 20.951785 13.200937 0.000603 0.000006 0.000372 df S 8.840711 15.687594 19.744657 0.000500 -0.000311 0.000084 df S 29.350985 19.155281 6.577342 -0.000303 -0.000109 -0.000279 df Au 23.969348 16.976662 13.286970 -0.000518 0.000846 0.000318 df Au 21.874162 19.576230 17.713367 -0.000308 -0.000079 -0.000313 df S 23.992728 20.967408 21.550739 0.000283 -0.000099 0.000027 df Au 20.242106 21.730057 8.840182 0.000696 -0.000094 -0.000100 df S 21.989270 23.594366 5.019672 0.000073 0.000267 0.000106 df Au 24.115648 12.470169 16.182396 0.002885 -0.003649 -0.000439 df S 21.377618 31.130717 9.099473 -0.000066 0.000224 -0.000251 df S 21.166065 29.042747 20.041323 -0.000359 -0.000288 0.000027 df Au 19.814032 13.227151 13.218522 -0.000228 -0.000204 0.000530 df S 26.470202 11.855332 20.013021 -0.000227 -0.000089 0.000324 df Au 24.342459 12.273382 10.865605 -0.002805 0.004370 -0.000710 df S 28.309211 10.732386 9.100114 0.000401 0.000247 0.000152 df S 31.359710 18.774188 17.430228 0.000411 0.000138 0.000031 df Au 15.858247 10.811204 15.536134 0.001034 0.004527 0.000186 df S 12.616629 8.059045 17.293269 -0.000286 -0.000043 -0.000396 df S 13.890341 9.818109 6.407445 -0.000063 0.000307 -0.000363 df S 13.632856 27.766275 6.452981 0.000711 -0.000281 0.000059 df Au 17.958392 15.923071 17.658382 0.000234 -0.000346 0.000651 df S 18.052844 13.340837 21.454746 -0.000552 0.000228 -0.000458 df Au 20.732921 16.398247 8.786009 0.000000 -0.000363 -0.000546 df S 21.430625 13.910858 4.984819 0.000186 0.000498 0.000348 df Au 13.405143 25.541719 15.608681 0.002853 -0.003168 0.000033 df Au 10.474871 17.567683 10.789233 0.004460 -0.000121 -0.000516 df S 7.151798 14.895633 9.088669 -0.000006 -0.000330 0.000465 df S 12.708543 29.689780 17.496542 -0.000071 0.000419 0.000008 df Au 10.733096 11.876378 18.527321 -0.000186 -0.000293 0.000247 df Au 10.513534 12.345118 7.745138 -0.000330 -0.000066 -0.000066 df Au 16.928027 29.344925 18.796937 -0.000180 -0.000037 0.000248 df Au 17.500976 29.469132 7.759495 0.000198 0.000260 -0.000069 df Au 28.914483 15.327745 18.760609 0.000388 -0.000297 0.000036 df Au 28.812463 14.939031 7.816323 0.000231 -0.000149 0.000007 df Au 20.810416 10.059009 7.142446 -0.000399 -0.000118 -0.000179 df S 20.160487 6.021468 8.927610 0.000425 0.000142 0.000088 df Au 20.923660 6.488285 13.270276 0.000066 -0.000120 -0.000114 df Au 19.853696 9.845713 19.355906 0.000016 -0.000107 -0.000015 df S 21.757344 6.197387 17.616814 0.000126 -0.000184 -0.000305 df Au 25.640208 24.972017 7.160163 -0.000552 -0.000097 0.000175 df S 29.445659 26.414386 8.988013 -0.000290 -0.000501 -0.000495 df Au 28.621836 26.784978 13.336395 0.000107 -0.000002 -0.000187 df Au 26.162861 24.224405 19.422083 0.000057 0.000226 -0.000337 df S 28.358353 27.686436 17.675484 0.000078 -0.000306 0.000671 df Au 10.350923 21.729195 7.086399 -0.000182 0.000363 0.000268 df S 7.150911 24.279336 8.855070 0.000171 -0.000299 0.000466 df Au 7.151692 23.357304 13.188976 -0.000282 0.000127 0.000045 df Au 10.541332 22.507060 19.318411 0.000004 0.000393 0.000083 df S 6.463086 22.701685 17.517702 0.000246 -0.000367 -0.000411 df Au 18.908817 18.923605 13.238338 0.000134 0.000628 0.000003 df C 5.864477 16.248751 6.152852 -0.000327 0.000294 -0.000649 df C 12.975239 6.511842 6.945892 -0.000035 -0.000314 -0.000385 df C 5.454547 15.410163 19.003384 -0.001057 0.000070 0.000243 df C 13.660163 6.584091 20.266263 -0.000098 -0.000234 0.000214 df C 5.089694 25.724119 18.537193 -0.000127 0.000650 0.000147 df C 4.120154 23.002555 7.749403 -0.000101 -0.000265 -0.000011 df C 15.232073 21.629361 3.168702 0.000271 -0.000042 -0.000084 df C 14.214744 19.292959 23.230395 -0.000040 -0.000269 0.000301 df C 10.856123 29.457509 20.428884 0.000395 0.000301 -0.000173 df C 22.608958 32.154082 19.467595 0.000723 0.001004 0.000130 df C 23.237091 31.545064 6.191321 -0.000135 -0.000129 0.000020 df C 11.200031 30.217543 6.851396 -0.000906 0.000582 -0.000269 df C 23.066601 20.835446 3.210824 0.000100 0.000240 -0.000493 df C 29.808770 29.727733 8.011449 0.000230 0.000994 -0.000106 df C 31.641236 27.471239 18.777011 0.000243 -0.000049 0.000062 df C 21.497937 22.656215 23.277789 -0.000791 0.000091 0.000204 df C 32.145288 20.524304 20.327441 -0.000368 -0.000573 -0.000758 df C 28.427151 9.030475 19.495518 0.000455 -0.000798 -0.000085 df C 27.767016 8.953099 6.160984 -0.000022 -0.000272 0.000052 df C 32.690890 19.924760 7.168421 0.001101 0.000260 -0.000133 df C 18.493773 14.287269 3.171641 -0.000336 0.000117 -0.000352 df C 22.790506 4.025672 7.860663 -0.000101 -0.000288 0.000092 df C 19.814042 3.497557 18.612033 -0.000119 -0.000516 -0.000132 df C 20.696975 14.664077 23.276959 0.000229 0.000286 0.000459 df H 5.410330 14.702861 4.850659 0.000133 0.000317 0.000337 df H 7.216703 17.552702 5.283883 -0.000017 -0.000177 0.000488 df H 4.129985 17.261003 6.658633 0.000387 -0.000392 0.000089 df H 12.081874 6.259285 8.794545 0.000085 -0.000174 -0.000229 df H 14.703984 5.374378 6.838981 -0.000285 0.000021 -0.000067 df H 11.662851 5.965774 5.436003 0.000107 0.000096 0.000008 df H 4.597290 14.188875 20.442857 0.000349 0.000031 0.000028 df H 5.153722 14.610537 17.118225 -0.000219 -0.000191 0.000102 df H 4.651577 17.318520 19.106286 0.000097 -0.000058 0.000127 df H 14.324558 4.675372 19.805371 0.000266 -0.000270 -0.000253 df H 12.036701 6.456491 21.548081 0.000410 -0.000007 -0.000068 df H 15.187404 7.668235 21.150776 0.000070 0.000041 -0.000064 df H 5.040756 25.748014 20.608096 -0.000074 0.000046 -0.000301 df H 3.161665 25.819844 17.782953 0.000305 -0.000146 0.000134 df H 6.203888 27.311164 17.824885 -0.000313 -0.000515 -0.000048 df H 3.792929 21.102357 8.492065 -0.000173 0.000270 -0.000140 df H 4.154499 22.969894 5.678371 -0.000060 0.000162 0.000277 df H 2.634687 24.289335 8.407028 0.000416 0.000174 -0.000156 df H 13.996562 22.530155 1.768625 0.000003 0.000420 0.000143 df H 16.758691 20.607875 2.208745 -0.000347 -0.000108 0.000025 df H 16.034704 23.063338 4.423839 -0.000145 0.000169 0.000265 df H 16.087581 18.910649 24.030045 -0.000328 -0.000077 -0.000410 df H 13.664023 17.730634 21.993044 0.000295 0.000125 -0.000151 df H 12.826575 19.520432 24.752797 -0.000005 0.000009 -0.000156 df H 11.037926 27.581477 21.286674 -0.000326 0.000218 -0.000233 df H 8.871975 29.805899 19.936463 -0.000385 -0.000260 -0.000019 df H 11.509435 30.914776 21.749112 0.000037 -0.000431 0.000208 df H 21.965945 32.971153 17.680155 -0.000017 0.000114 0.000503 df H 24.661539 31.871515 19.424294 -0.000366 -0.000064 -0.000192 df H 22.077119 33.383209 21.049261 -0.000053 -0.000519 -0.000252 df H 22.133581 32.678391 4.853739 0.000418 -0.000132 0.000337 df H 23.739645 29.718618 5.352061 0.000097 -0.000171 0.000258 df H 24.956023 32.582516 6.707062 0.000131 0.000197 0.000057 df H 9.361060 29.265479 6.757871 0.000177 0.000033 -0.000454 df H 11.395103 31.559182 5.283107 -0.000277 -0.000235 0.000228 df H 11.405256 31.199983 8.660099 -0.000018 0.000184 -0.000421 df H 24.200904 21.509865 1.612699 -0.000290 -0.000052 0.000169 df H 21.383079 19.842806 2.520207 0.000035 -0.000523 -0.000013 df H 24.183942 19.549460 4.383823 -0.000056 -0.000040 0.000369 df H 29.885112 29.781576 5.942436 -0.000119 -0.000205 0.000534 df H 31.590534 30.419895 8.811222 -0.000459 -0.000212 -0.000094 df H 28.231884 30.868414 8.701257 0.000388 -0.000635 -0.000204 df H 32.650286 29.140631 18.073848 0.000041 0.000219 0.000057 df H 32.543730 25.750946 18.075299 -0.000200 0.000529 -0.000035 df H 31.614710 27.479061 20.848619 -0.000372 0.000044 -0.000166 df H 20.268133 21.229124 24.140771 0.000003 0.000273 -0.000451 df H 20.379764 23.857194 22.021375 0.000062 -0.000172 -0.000015 df H 22.395696 23.808997 24.748249 0.000212 0.000154 -0.000138 df H 33.567413 21.943235 19.810305 0.000453 0.000134 -0.000195 df H 32.957074 19.217651 21.716385 -0.000101 0.000262 0.000384 df H 30.471136 21.457591 21.116355 -0.000270 0.000326 -0.000050 df H 29.346216 9.079476 17.644070 -0.000157 0.000146 0.000377 df H 27.168895 7.388162 19.623073 0.000177 0.000344 0.000289 df H 29.848720 8.969210 21.003068 -0.000255 0.000184 -0.000090 df H 27.762546 6.941108 6.662213 0.000449 -0.000036 0.000257 df H 29.327397 9.328976 4.850163 -0.000463 -0.000167 -0.000175 df H 25.961609 9.477299 5.291772 0.000031 0.000260 0.000067 df H 32.864799 21.988091 7.102765 0.000062 -0.000629 -0.000091 df H 33.805279 19.060691 5.649799 -0.000339 0.000246 0.000144 df H 33.317754 19.212351 9.005993 0.000132 -0.000034 -0.000354 df H 18.427301 12.790473 1.738956 0.000220 -0.000263 0.000276 df H 18.558592 16.145496 2.258176 -0.000259 -0.000363 0.000474 df H 16.824754 14.181916 4.386910 0.000132 0.000206 -0.000214 df H 22.737831 3.960229 5.788893 -0.000294 0.000186 -0.000293 df H 22.488035 2.127978 8.641493 -0.000245 -0.000168 0.000165 df H 24.601630 4.780230 8.511331 -0.000008 0.000034 0.000224 df H 19.821088 3.427190 20.683829 0.000165 -0.000286 0.000121 df H 20.687491 1.780683 17.847050 -0.000080 0.000280 0.000290 df H 17.882905 3.684707 17.903131 0.000038 0.000196 0.000039 df H 22.352458 15.000674 22.087122 -0.000131 0.000157 0.000146 df H 21.170958 13.329291 24.790589 0.000074 -0.000118 -0.000303 df H 20.059235 16.461458 24.088302 0.000375 0.000117 -0.000180 df binding energy -20.8290084Ha -566.78640eV -13070.661kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.7994394Ha Electrostatic = -1.2893587Ha Exchange-correlation = 7.3458805Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3920132Ha ===================== Total DFT-D energy = -18979.0114185Ha Total Energy Binding E Time Iter Ef -18979.011418Ha -20.8290084Ha 168.2m 15 Df binding energy extrapolated to T=0K -20.8290084 Ha -566.78640 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 180 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.868025 11.191607 9.359301 2 S 7.634613 11.795376 11.373601 3 Au 8.395431 9.858210 4.637319 4 S 7.084819 10.200912 2.610600 5 Au 9.549962 12.872120 7.027264 6 Au 11.555833 14.109530 8.596212 7 Au 7.253957 13.424355 5.454671 8 Au 7.781688 8.171232 6.972220 9 Au 5.687112 9.309315 8.517245 10 Au 8.453696 5.917487 5.405379 11 Au 12.358070 11.931070 7.047420 12 Au 14.481448 10.715608 8.295384 13 Au 11.661673 14.264587 5.783893 14 Au 14.338236 10.698470 5.490269 15 Au 7.191299 11.087207 6.985635 16 S 4.678303 8.301517 10.448422 17 S 15.531872 10.136538 3.480579 18 Au 12.684033 8.983663 7.031162 19 Au 11.575308 10.359295 9.373510 20 S 12.696405 11.095475 11.404160 21 Au 10.711661 11.499051 4.678023 22 S 11.636220 12.485601 2.656296 23 Au 12.761451 6.598929 8.563355 24 S 11.312549 16.473666 4.815234 25 S 11.200599 15.368760 10.605411 26 Au 10.485134 6.999507 6.994940 27 S 14.007428 6.273572 10.590435 28 Au 12.881475 6.494794 5.749831 29 S 14.980589 5.679334 4.815573 30 S 16.594844 9.934872 9.223679 31 Au 8.391823 5.721043 8.221368 32 S 6.676433 4.264663 9.151204 33 S 7.350452 5.195519 3.390674 34 S 7.214196 14.693280 3.414771 35 Au 9.503172 8.426126 9.344413 36 S 9.553154 7.059667 11.353362 37 Au 10.971389 8.677579 4.649356 38 S 11.340598 7.361309 2.637852 39 Au 7.093696 13.516096 8.259758 40 Au 5.543063 9.296418 5.709416 41 S 3.784568 7.882429 4.809516 42 S 6.725071 15.711155 9.258771 43 Au 5.679710 6.284708 9.804236 44 Au 5.563523 6.532755 4.098550 45 Au 8.957926 15.528666 9.946911 46 Au 9.261118 15.594393 4.106148 47 Au 15.300886 8.111093 9.927687 48 Au 15.246899 7.905395 4.136220 49 Au 11.012398 5.322999 3.779620 50 S 10.668470 3.186424 4.724288 51 Au 11.072324 3.433453 7.022328 52 Au 10.506124 5.210127 10.242704 53 S 11.513491 3.279516 9.322416 54 Au 13.568214 13.214622 3.788995 55 S 15.581972 13.977891 4.756252 56 Au 15.146023 14.174000 7.057316 57 Au 13.844790 12.819003 10.277724 58 S 15.006594 14.651031 9.353463 59 Au 5.477473 11.498595 3.749961 60 S 3.784099 12.848071 4.685901 61 Au 3.784512 12.360153 6.979306 62 Au 5.578232 11.910223 10.222863 63 S 3.420118 12.013214 9.269969 64 Au 10.006115 10.013941 7.005427 65 C 3.103348 8.598469 3.255949 66 C 6.866201 3.445918 3.675608 67 C 2.886422 8.154707 10.056158 68 C 7.228647 3.484151 10.724444 69 C 2.693350 13.612618 9.809460 70 C 2.180292 12.172428 4.100808 71 C 8.060466 11.445765 1.676805 72 C 7.522119 10.209394 12.292996 73 C 5.744813 15.588243 10.810500 74 C 11.964145 17.015208 10.301808 75 C 12.296539 16.692929 3.276306 76 C 5.926801 15.990435 3.625603 77 C 12.206320 11.025643 1.699095 78 C 15.774122 15.731239 4.239476 79 C 16.743821 14.537154 9.936366 80 C 11.376219 11.989152 12.318075 81 C 17.010554 10.860994 10.756818 82 C 15.043001 4.778722 10.316584 83 C 14.693672 4.737776 3.260253 84 C 17.299274 10.543729 3.793365 85 C 9.786483 7.560497 1.678360 86 C 12.060216 2.130294 4.159684 87 C 10.485140 1.850828 9.849064 88 C 10.952368 7.759896 12.317636 89 H 2.863023 7.780419 2.566858 90 H 3.818915 9.288490 2.796111 91 H 2.185494 9.134129 3.523597 92 H 6.393453 3.312271 4.653873 93 H 7.781013 2.843998 3.619033 94 H 6.171715 3.156952 2.876609 95 H 2.432781 7.508430 10.817894 96 H 2.727232 7.731563 9.058575 97 H 2.461508 9.164566 10.110611 98 H 7.580229 2.474100 10.480551 99 H 6.369548 3.416628 11.402753 100 H 8.036828 4.057855 11.192509 101 H 2.667453 13.625262 10.905335 102 H 1.673081 13.663273 9.410334 103 H 3.282956 14.452446 9.432523 104 H 2.007132 11.166887 4.493807 105 H 2.198466 12.155144 3.004865 106 H 1.394216 12.853363 4.448808 107 H 7.406662 11.922445 0.935916 108 H 8.868317 10.905218 1.168818 109 H 8.485200 12.204593 2.340995 110 H 8.513181 10.007084 12.716152 111 H 7.230690 9.382648 11.638217 112 H 6.787531 10.329768 13.098616 113 H 5.841019 14.595489 11.264423 114 H 4.694847 15.772602 10.549922 115 H 6.090531 16.359395 11.509135 116 H 11.623877 17.447583 9.355935 117 H 13.050325 16.865679 10.278894 118 H 11.682708 17.665633 11.138789 119 H 11.712587 17.292660 2.568488 120 H 12.562479 15.726415 2.832189 121 H 13.206159 17.241925 3.549224 122 H 4.953659 15.486624 3.576111 123 H 6.030029 16.700400 2.795700 124 H 6.035401 16.510320 4.582727 125 H 12.806567 11.382530 0.853404 126 H 11.315438 10.500361 1.333636 127 H 12.797591 10.345129 2.319819 128 H 15.814520 15.759731 3.144602 129 H 16.716991 16.097515 4.662698 130 H 14.939669 16.334861 4.604507 131 H 17.277787 15.420558 9.564269 132 H 17.221400 13.626814 9.565036 133 H 16.729784 14.541293 11.032614 134 H 10.725434 11.233969 12.774746 135 H 10.784507 12.624683 11.653210 136 H 11.851292 12.599179 13.096209 137 H 17.763110 11.611860 10.483162 138 H 17.440132 10.169543 11.491816 139 H 16.124631 11.354868 11.174294 140 H 15.529349 4.804652 9.336840 141 H 14.377160 3.909647 10.384083 142 H 15.795263 4.746301 11.114345 143 H 14.691306 3.673076 3.525491 144 H 15.519390 4.936681 2.566596 145 H 13.738292 5.015171 2.800285 146 H 17.391302 11.635597 3.758621 147 H 17.888983 10.086483 2.989745 148 H 17.630996 10.166739 4.765766 149 H 9.751308 6.768427 0.920216 150 H 9.820784 8.543829 1.194975 151 H 8.903277 7.504747 2.321453 152 H 12.032342 2.095663 3.063350 153 H 11.900156 1.126077 4.572881 154 H 13.018622 2.529589 4.504003 155 H 10.488868 1.813591 10.945411 156 H 10.947349 0.942297 9.444252 157 H 9.463226 1.949863 9.473929 158 H 11.828411 7.938015 11.688001 159 H 11.203188 7.053557 13.118615 160 H 10.614890 8.711028 12.746980 ---------------------------------------------------------------------- Energy is -20.829008418 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.129 4.544 Dihedral: 7 39 9 40 -6.401 -5.496 Dihedral: 40 9 31 10 5.910 5.258 Dihedral: 10 31 23 28 -6.226 -5.341 Dihedral: 28 23 12 14 5.635 4.829 Dihedral: 14 12 6 13 -6.138 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 180 -18979.0114185 -0.0001059 0.001101 0.021541 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619157Ha -20.4367472Ha 1.44E-02 168.3m 1 Ef -18978.612583Ha -20.4301730Ha 1.12E-02 168.3m 2 Ef -18978.620199Ha -20.4377889Ha 2.49E-03 168.4m 3 Ef -18978.619494Ha -20.4370844Ha 1.23E-03 168.4m 4 Ef -18978.619378Ha -20.4369680Ha 8.24E-04 168.5m 5 Ef -18978.619340Ha -20.4369301Ha 5.69E-04 168.5m 6 Ef -18978.619336Ha -20.4369259Ha 9.10E-05 168.6m 7 Ef -18978.619356Ha -20.4369462Ha 3.82E-05 168.6m 8 Ef -18978.619361Ha -20.4369507Ha 1.93E-05 168.7m 9 Ef -18978.619362Ha -20.4369523Ha 1.06E-05 168.7m 10 Ef -18978.619363Ha -20.4369531Ha 6.29E-06 168.8m 11 Ef -18978.619364Ha -20.4369539Ha 2.62E-06 168.8m 12 Ef -18978.619364Ha -20.4369543Ha 1.22E-06 168.9m 13 Ef -18978.619365Ha -20.4369545Ha 7.30E-07 168.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16858Ha -4.587eV Energy of Lowest Unoccupied Molecular Orbital: -0.11489Ha -3.126eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.757477 21.146038 17.689481 0.000087 -0.000189 0.000476 df S 14.425820 22.280660 21.495924 0.000119 -0.000079 0.000617 df Au 15.865841 18.628258 8.761698 0.000278 -0.000221 0.000176 df S 13.392946 19.279979 4.931152 0.000355 -0.000390 -0.000642 df Au 18.045656 24.321878 13.277587 0.000269 -0.000021 0.000132 df Au 21.835622 26.663143 16.240900 0.002025 0.004004 0.000158 df Au 13.709234 25.368947 10.308477 -0.003209 0.003034 0.000519 df Au 14.707407 15.445597 13.176305 0.000633 0.000085 -0.000482 df Au 10.744070 17.598888 16.093588 -0.004427 -0.000259 -0.000701 df Au 15.975365 11.182074 10.218605 -0.001212 -0.003980 0.000125 df Au 23.352983 22.547735 13.315117 -0.000216 -0.000015 0.000254 df Au 27.363260 20.253329 15.677316 -0.004854 -0.001463 0.000040 df Au 22.035845 26.954450 10.927044 -0.001650 -0.003885 -0.000325 df Au 27.095711 20.218673 10.380111 0.004443 0.000889 0.000761 df Au 13.588549 20.953849 13.197404 0.000632 0.000238 0.000304 df S 8.834289 15.690569 19.740699 0.000668 -0.000761 -0.000057 df S 29.355280 19.163716 6.581614 0.000228 -0.000007 -0.000235 df Au 23.968557 16.974917 13.288234 -0.000553 0.000802 0.000352 df Au 21.877623 19.578209 17.713756 -0.000128 -0.000044 -0.000033 df S 23.990154 20.970763 21.549228 0.000555 -0.000579 -0.000286 df Au 20.242842 21.730605 8.836011 0.000686 -0.000172 -0.000104 df S 21.992738 23.588019 5.012194 0.000340 -0.000149 -0.000427 df Au 24.110894 12.468825 16.183637 0.002880 -0.003599 -0.000184 df S 21.375025 31.129762 9.092406 -0.000202 0.000356 -0.000235 df S 21.172092 29.043204 20.041291 -0.000374 0.000026 0.000143 df Au 19.814306 13.227709 13.217546 -0.000232 -0.000302 0.000572 df S 26.469809 11.851169 20.008357 -0.000283 0.000223 0.000126 df Au 24.343393 12.273227 10.863331 -0.002660 0.004264 -0.000884 df S 28.306451 10.738697 9.089589 0.000390 0.000620 0.000337 df S 31.353402 18.777330 17.440221 0.000514 0.000354 0.000375 df Au 15.860734 10.812402 15.542016 0.001121 0.004364 0.000356 df S 12.619919 8.063921 17.306175 -0.000088 -0.000245 -0.000377 df S 13.891288 9.811312 6.411678 -0.000436 0.000081 -0.000402 df S 13.626950 27.768112 6.451313 0.000668 0.000005 -0.000105 df Au 17.959592 15.928311 17.658142 0.000181 -0.000076 0.000654 df S 18.061087 13.341905 21.452442 -0.000222 -0.000064 -0.000509 df Au 20.735736 16.402393 8.781669 -0.000015 -0.000167 -0.000664 df S 21.427612 13.906998 4.983995 0.000404 0.000326 0.000371 df Au 13.405999 25.541641 15.608936 0.002856 -0.003373 -0.000099 df Au 10.470863 17.564785 10.789135 0.004297 -0.000157 -0.000530 df S 7.152118 14.893172 9.078902 -0.000158 -0.000435 0.000477 df S 12.710900 29.688788 17.507931 -0.000220 0.000709 0.000272 df Au 10.729731 11.882981 18.533534 -0.000492 0.000233 0.000456 df Au 10.517751 12.343257 7.741867 -0.000079 -0.000109 -0.000142 df Au 16.932553 29.339243 18.801479 -0.000102 -0.000127 0.000257 df Au 17.499067 29.465126 7.754668 0.000253 0.000210 -0.000091 df Au 28.909357 15.325758 18.760314 0.000241 -0.000469 0.000040 df Au 28.810745 14.945018 7.812494 0.000156 -0.000395 0.000056 df Au 20.810754 10.058173 7.145823 -0.000312 0.000075 -0.000107 df S 20.168208 6.016702 8.926712 0.000511 0.000039 -0.000153 df Au 20.925449 6.483527 13.271223 0.000120 -0.000089 -0.000093 df Au 19.853895 9.846327 19.355212 -0.000205 0.000251 0.000026 df S 21.749323 6.190934 17.620010 -0.000146 -0.000529 -0.000092 df Au 25.636009 24.975309 7.160505 -0.000597 0.000078 0.000412 df S 29.439376 26.423203 8.985156 -0.000381 -0.000593 -0.000467 df Au 28.627228 26.788208 13.334544 0.000116 0.000018 -0.000282 df Au 26.162384 24.228138 19.421101 -0.000041 0.000174 -0.000323 df S 28.371372 27.684171 17.674436 0.000514 -0.000281 0.000589 df Au 10.351262 21.729813 7.087434 -0.000390 0.000545 0.000438 df S 7.144862 24.274439 8.851087 0.000064 -0.000410 0.000260 df Au 7.146422 23.364292 13.188174 -0.000372 0.000178 0.000184 df Au 10.542500 22.506291 19.316127 0.000106 0.000446 0.000011 df S 6.462568 22.712659 17.517046 0.000018 -0.000165 -0.000379 df Au 18.909918 18.925489 13.235840 0.000068 0.000654 -0.000124 df C 5.872097 16.249609 6.140951 -0.000408 0.000366 -0.000814 df C 12.977416 6.508081 6.957538 0.000041 0.000054 -0.000305 df C 5.450571 15.411453 18.990576 -0.000676 0.000064 0.000191 df C 13.659685 6.591470 20.281212 -0.000098 -0.000204 0.000163 df C 5.099760 25.737207 18.536895 -0.000073 0.000331 0.000089 df C 4.117360 22.988487 7.751963 0.000170 -0.000088 0.000065 df C 15.237593 21.632397 3.169844 0.000195 0.000097 0.000011 df C 14.214729 19.283949 23.229775 -0.000011 -0.000000 0.000060 df C 10.862806 29.450189 20.441679 0.000307 0.000196 -0.000113 df C 22.610481 32.153505 19.459717 0.000541 0.000632 0.000081 df C 23.233977 31.538215 6.182119 0.000035 -0.000094 -0.000030 df C 11.197945 30.219703 6.862025 -0.000674 0.000357 -0.000174 df C 23.070553 20.829334 3.211063 -0.000105 0.000607 0.000148 df C 29.797220 29.737513 8.011964 0.000143 0.000395 -0.000005 df C 31.651090 27.459485 18.776876 -0.000081 0.000062 0.000017 df C 21.489315 22.660918 23.273119 -0.001056 0.000500 0.000381 df C 32.134066 20.523002 20.339702 -0.000317 -0.000467 -0.000587 df C 28.428058 9.026190 19.488365 0.000486 -0.000894 -0.000089 df C 27.761871 8.962964 6.146589 -0.000040 -0.000362 -0.000170 df C 32.692048 19.928157 7.178401 0.000540 0.000108 -0.000111 df C 18.486959 14.287365 3.175689 -0.000557 0.000083 -0.000450 df C 22.803973 4.028451 7.863701 -0.000301 -0.000153 0.000155 df C 19.799065 3.497125 18.609880 -0.000029 -0.000443 -0.000084 df C 20.704905 14.666449 23.272204 0.000129 0.000232 0.000371 df H 5.420802 14.703254 4.838597 0.000230 0.000269 0.000419 df H 7.226704 17.553140 5.275135 -0.000039 -0.000158 0.000477 df H 4.138032 17.263018 6.645361 0.000439 -0.000349 0.000186 df H 12.079924 6.258471 8.804745 0.000032 -0.000190 -0.000209 df H 14.706350 5.369456 6.855412 -0.000164 -0.000110 -0.000110 df H 11.668286 5.958206 5.446142 0.000134 0.000153 -0.000026 df H 4.586996 14.191317 20.428281 0.000134 -0.000059 0.000143 df H 5.156214 14.609202 17.105158 -0.000185 -0.000277 0.000008 df H 4.644142 17.319501 19.089628 -0.000104 0.000157 0.000211 df H 14.317440 4.680170 19.822593 0.000168 -0.000208 -0.000250 df H 12.037260 6.469131 21.564886 0.000447 -0.000101 -0.000006 df H 15.190409 7.672636 21.163068 0.000029 0.000033 -0.000094 df H 5.051237 25.760254 20.607539 0.000040 0.000071 -0.000418 df H 3.172635 25.840095 17.781631 0.000372 -0.000161 0.000062 df H 6.217828 27.323250 17.828074 -0.000357 -0.000417 0.000062 df H 3.793445 21.088334 8.496913 -0.000286 0.000210 -0.000194 df H 4.148984 22.951675 5.680966 -0.000037 0.000094 0.000300 df H 2.628815 24.271824 8.409802 0.000362 0.000144 -0.000084 df H 14.003793 22.530088 1.766860 0.000055 0.000288 0.000212 df H 16.765683 20.609951 2.213722 -0.000409 -0.000116 0.000120 df H 16.039032 23.067413 4.423913 -0.000119 0.000072 0.000145 df H 16.088242 18.899805 24.027452 -0.000284 -0.000150 -0.000416 df H 13.662795 17.720258 21.994729 0.000358 0.000067 -0.000050 df H 12.828485 19.511827 24.753971 -0.000017 0.000061 -0.000173 df H 11.043969 27.571849 21.294214 -0.000319 0.000212 -0.000290 df H 8.878886 29.802853 19.952626 -0.000299 -0.000237 -0.000032 df H 11.520715 30.904815 21.762109 0.000082 -0.000420 0.000024 df H 21.961685 32.967257 17.672349 -0.000143 0.000125 0.000383 df H 24.664332 31.874384 19.412381 -0.000072 -0.000055 -0.000152 df H 22.081540 33.385751 21.040837 -0.000086 -0.000397 -0.000092 df H 22.127030 32.665033 4.841926 0.000369 -0.000190 0.000347 df H 23.736283 29.709098 5.348575 0.000017 -0.000196 0.000276 df H 24.952375 32.579049 6.693171 0.000212 0.000213 0.000065 df H 9.356276 29.271413 6.773070 -0.000023 0.000058 -0.000484 df H 11.388683 31.563480 5.294511 -0.000274 -0.000219 0.000093 df H 11.411196 31.198683 8.671825 -0.000002 0.000159 -0.000327 df H 24.205214 21.503489 1.612505 -0.000343 0.000080 0.000044 df H 21.388008 19.837420 2.516378 0.000033 -0.000525 -0.000101 df H 24.186090 19.540382 4.382953 -0.000050 -0.000186 0.000334 df H 29.875645 29.795229 5.942095 -0.000153 -0.000091 0.000215 df H 31.577801 30.433722 8.814680 -0.000056 -0.000015 0.000098 df H 28.217405 30.877951 8.699468 0.000060 -0.000282 -0.000191 df H 32.666628 29.124673 18.073291 0.000052 0.000159 0.000058 df H 32.549662 25.736365 18.076879 -0.000169 0.000547 -0.000009 df H 31.625165 27.468036 20.848528 -0.000321 0.000017 -0.000160 df H 20.259477 21.230626 24.132000 -0.000075 0.000060 -0.000442 df H 20.371885 23.861109 22.014118 -0.000172 -0.000075 -0.000213 df H 22.386853 23.811026 24.746296 0.000389 0.000146 0.000004 df H 33.557304 21.940413 19.824275 0.000295 -0.000031 -0.000297 df H 32.942490 19.213221 21.726847 -0.000162 0.000261 0.000186 df H 30.458807 21.456303 21.124765 -0.000195 0.000235 -0.000220 df H 29.345437 9.076034 17.635613 -0.000143 0.000123 0.000203 df H 27.169294 7.383835 19.615426 0.000085 0.000271 0.000241 df H 29.850377 8.965632 20.996205 -0.000101 0.000224 0.000130 df H 27.761370 6.949835 6.643989 0.000441 -0.000100 0.000246 df H 29.320671 9.344355 4.835277 -0.000366 -0.000154 -0.000152 df H 25.953511 9.485678 5.281935 -0.000116 0.000245 0.000067 df H 32.871217 21.991756 7.114242 0.000123 -0.000428 -0.000115 df H 33.809085 19.063347 5.661552 -0.000271 0.000188 0.000072 df H 33.315204 19.213054 9.016197 0.000090 -0.000078 -0.000369 df H 18.418607 12.794817 1.739175 0.000190 -0.000173 0.000378 df H 18.551608 16.148353 2.268165 -0.000216 -0.000356 0.000530 df H 16.818785 14.178698 4.391561 0.000117 0.000192 -0.000328 df H 22.752161 3.961290 5.792099 -0.000338 0.000174 -0.000226 df H 22.509576 2.129413 8.644701 -0.000115 -0.000244 0.000137 df H 24.612802 4.788508 8.514514 0.000001 -0.000013 0.000248 df H 19.804560 3.424745 20.680818 0.000187 -0.000236 -0.000164 df H 20.666997 1.778719 17.843458 -0.000230 0.000432 0.000320 df H 17.869602 3.689940 17.900024 0.000313 0.000162 0.000112 df H 22.358795 15.005738 22.080747 -0.000137 0.000221 0.000095 df H 21.180705 13.329947 24.784027 0.000019 -0.000248 -0.000284 df H 20.067036 16.463488 24.085176 0.000372 0.000261 -0.000168 df binding energy -20.8291097Ha -566.78915eV -13070.725kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.8341447Ha Electrostatic = -1.2552899Ha Exchange-correlation = 7.3465577Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3921551Ha ===================== Total DFT-D energy = -18979.0115197Ha Total Energy Binding E Time Iter Ef -18979.011520Ha -20.8291097Ha 169.1m 15 Df binding energy extrapolated to T=0K -20.8291097 Ha -566.78915 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 181 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.867675 11.190002 9.360870 2 S 7.633815 11.790417 11.375153 3 Au 8.395842 9.857650 4.636491 4 S 7.087242 10.202525 2.609453 5 Au 9.549350 12.870584 7.026197 6 Au 11.554914 14.109528 8.594314 7 Au 7.254614 13.424669 5.455011 8 Au 7.782825 8.173458 6.972600 9 Au 5.685517 9.312931 8.516360 10 Au 8.453799 5.917299 5.407453 11 Au 12.357866 11.931748 7.046057 12 Au 14.480014 10.717600 8.296078 13 Au 11.660867 14.263681 5.782343 14 Au 14.338433 10.699261 5.492918 15 Au 7.190751 11.088300 6.983766 16 S 4.674904 8.303092 10.446328 17 S 15.534145 10.141002 3.482840 18 Au 12.683614 8.982739 7.031831 19 Au 11.577139 10.360342 9.373716 20 S 12.695043 11.097250 11.403360 21 Au 10.712050 11.499341 4.675815 22 S 11.638056 12.482242 2.652339 23 Au 12.758936 6.598218 8.564012 24 S 11.311176 16.473161 4.811494 25 S 11.203789 15.369002 10.605395 26 Au 10.485279 6.999802 6.994424 27 S 14.007219 6.271369 10.587966 28 Au 12.881969 6.494712 5.748627 29 S 14.979129 5.682674 4.810003 30 S 16.591506 9.936535 9.228967 31 Au 8.393139 5.721677 8.224481 32 S 6.678173 4.267243 9.158034 33 S 7.350953 5.191923 3.392914 34 S 7.211072 14.694252 3.413888 35 Au 9.503807 8.428899 9.344286 36 S 9.557516 7.060232 11.352144 37 Au 10.972879 8.679773 4.647059 38 S 11.339004 7.359267 2.637416 39 Au 7.094149 13.516054 8.259893 40 Au 5.540942 9.294884 5.709364 41 S 3.784738 7.881127 4.804348 42 S 6.726319 15.710630 9.264798 43 Au 5.677929 6.288203 9.807524 44 Au 5.565754 6.531770 4.096819 45 Au 8.960321 15.525659 9.949314 46 Au 9.260107 15.592273 4.103593 47 Au 15.298173 8.110042 9.927530 48 Au 15.245990 7.908563 4.134194 49 Au 11.012577 5.322556 3.781407 50 S 10.672556 3.183902 4.723812 51 Au 11.073271 3.430935 7.022829 52 Au 10.506229 5.210452 10.242337 53 S 11.509246 3.276101 9.324108 54 Au 13.565992 13.216364 3.789176 55 S 15.578647 13.982557 4.754740 56 Au 15.148877 14.175709 7.056337 57 Au 13.844537 12.820978 10.277204 58 S 15.013484 14.649832 9.352909 59 Au 5.477652 11.498922 3.750508 60 S 3.780898 12.845480 4.683793 61 Au 3.781724 12.363851 6.978881 62 Au 5.578851 11.909816 10.221654 63 S 3.419844 12.019022 9.269621 64 Au 10.006698 10.014938 7.004105 65 C 3.107380 8.598923 3.249651 66 C 6.867353 3.443928 3.681771 67 C 2.884318 8.155390 10.049380 68 C 7.228394 3.488056 10.732355 69 C 2.698677 13.619543 9.809302 70 C 2.178813 12.164983 4.102162 71 C 8.063387 11.447371 1.677409 72 C 7.522110 10.204627 12.292667 73 C 5.748349 15.584369 10.817271 74 C 11.964951 17.014902 10.297639 75 C 12.294891 16.689304 3.271436 76 C 5.925697 15.991578 3.631227 77 C 12.208411 11.022409 1.699222 78 C 15.768010 15.736414 4.239749 79 C 16.749035 14.530934 9.936295 80 C 11.371656 11.991642 12.315604 81 C 17.004615 10.860305 10.763307 82 C 15.043480 4.776454 10.312799 83 C 14.690949 4.742996 3.252635 84 C 17.299887 10.545527 3.798646 85 C 9.782877 7.560548 1.680502 86 C 12.067343 2.131764 4.161291 87 C 10.477214 1.850599 9.847924 88 C 10.956564 7.761151 12.315120 89 H 2.868565 7.780627 2.560475 90 H 3.824207 9.288722 2.791481 91 H 2.189752 9.135196 3.516573 92 H 6.392420 3.311840 4.659270 93 H 7.782265 2.841394 3.627728 94 H 6.174591 3.152947 2.881974 95 H 2.427334 7.509721 10.810181 96 H 2.728551 7.730857 9.051660 97 H 2.457574 9.165085 10.101796 98 H 7.576463 2.476639 10.489664 99 H 6.369844 3.423317 11.411646 100 H 8.038418 4.060184 11.199014 101 H 2.672999 13.631739 10.905040 102 H 1.678886 13.673989 9.409634 103 H 3.290333 14.458841 9.434211 104 H 2.007405 11.159466 4.496373 105 H 2.195548 12.145504 3.006238 106 H 1.391109 12.844096 4.450275 107 H 7.410488 11.922409 0.934982 108 H 8.872018 10.906316 1.171451 109 H 8.487490 12.206750 2.341034 110 H 8.513531 10.001346 12.714780 111 H 7.230040 9.377157 11.639109 112 H 6.788542 10.325214 13.099237 113 H 5.844217 14.590394 11.268413 114 H 4.698504 15.770991 10.558475 115 H 6.096500 16.354124 11.516012 116 H 11.621623 17.445521 9.351804 117 H 13.051803 16.867198 10.272590 118 H 11.685048 17.666978 11.134332 119 H 11.709120 17.285591 2.562237 120 H 12.560700 15.721378 2.830344 121 H 13.204228 17.240090 3.541874 122 H 4.951128 15.489765 3.584154 123 H 6.026631 16.702674 2.801735 124 H 6.038545 16.509632 4.588932 125 H 12.808848 11.379156 0.853301 126 H 11.318046 10.497511 1.331610 127 H 12.798728 10.340325 2.319359 128 H 15.809511 15.766956 3.144421 129 H 16.710253 16.104832 4.664528 130 H 14.932008 16.339908 4.603560 131 H 17.286435 15.412113 9.563974 132 H 17.224539 13.619098 9.565872 133 H 16.735316 14.535459 11.032566 134 H 10.720854 11.234763 12.770104 135 H 10.780337 12.626755 11.649370 136 H 11.846612 12.600252 13.095176 137 H 17.757761 11.610367 10.490554 138 H 17.432415 10.167199 11.497352 139 H 16.118106 11.354186 11.178744 140 H 15.528936 4.802830 9.332365 141 H 14.377371 3.907357 10.380036 142 H 15.796139 4.744408 11.110713 143 H 14.690684 3.677695 3.515848 144 H 15.515831 4.944820 2.558718 145 H 13.734007 5.019604 2.795080 146 H 17.394699 11.637536 3.764695 147 H 17.890998 10.087889 2.995964 148 H 17.629647 10.167110 4.771166 149 H 9.746707 6.770725 0.920332 150 H 9.817088 8.545341 1.200261 151 H 8.900118 7.503044 2.323914 152 H 12.039925 2.096224 3.065047 153 H 11.911555 1.126837 4.574579 154 H 13.024534 2.533969 4.505687 155 H 10.480122 1.812297 10.943818 156 H 10.936504 0.941257 9.442351 157 H 9.456186 1.952632 9.472285 158 H 11.831765 7.940695 11.684628 159 H 11.208346 7.053904 13.115142 160 H 10.619018 8.712103 12.745326 ---------------------------------------------------------------------- Energy is -20.829109671 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.104 4.544 Dihedral: 7 39 9 40 -6.380 -5.496 Dihedral: 40 9 31 10 5.952 5.258 Dihedral: 10 31 23 28 -6.211 -5.341 Dihedral: 28 23 12 14 5.646 4.829 Dihedral: 14 12 6 13 -6.121 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 181 -18979.0115197 -0.0001013 0.001056 0.021025 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619116Ha -20.4367055Ha 1.44E-02 169.2m 1 Ef -18978.612513Ha -20.4301030Ha 1.12E-02 169.3m 2 Ef -18978.620138Ha -20.4377282Ha 2.49E-03 169.3m 3 Ef -18978.619428Ha -20.4370184Ha 1.23E-03 169.4m 4 Ef -18978.619312Ha -20.4369021Ha 8.35E-04 169.4m 5 Ef -18978.619272Ha -20.4368624Ha 5.74E-04 169.5m 6 Ef -18978.619267Ha -20.4368573Ha 9.09E-05 169.5m 7 Ef -18978.619288Ha -20.4368776Ha 3.80E-05 169.6m 8 Ef -18978.619292Ha -20.4368820Ha 1.91E-05 169.6m 9 Ef -18978.619294Ha -20.4368835Ha 1.06E-05 169.7m 10 Ef -18978.619294Ha -20.4368844Ha 6.24E-06 169.7m 11 Ef -18978.619295Ha -20.4368852Ha 2.61E-06 169.8m 12 Ef -18978.619296Ha -20.4368857Ha 1.19E-06 169.8m 13 Ef -18978.619296Ha -20.4368859Ha 7.09E-07 169.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16856Ha -4.587eV Energy of Lowest Unoccupied Molecular Orbital: -0.11494Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.756321 21.144507 17.691517 0.000063 -0.000308 0.000702 df S 14.423831 22.271864 21.498653 0.000048 -0.000269 0.000743 df Au 15.866259 18.627585 8.759627 0.000250 -0.000203 0.000087 df S 13.396555 19.284245 4.929665 0.000490 -0.000316 -0.000764 df Au 18.044044 24.320110 13.275245 0.000190 -0.000050 0.000045 df Au 21.833894 26.662419 16.238488 0.002012 0.003940 0.000016 df Au 13.710318 25.368436 10.307796 -0.003125 0.002927 0.000650 df Au 14.708877 15.448693 13.178009 0.000743 0.000252 -0.000456 df Au 10.740693 17.605114 16.092715 -0.004515 -0.000200 -0.000600 df Au 15.975932 11.180865 10.221202 -0.001210 -0.004049 0.000001 df Au 23.353334 22.549405 13.313366 -0.000087 0.000127 0.000229 df Au 27.361127 20.257113 15.678523 -0.004857 -0.001386 -0.000018 df Au 22.034708 26.953219 10.925033 -0.001559 -0.004034 -0.000255 df Au 27.096182 20.221697 10.383253 0.004456 0.000915 0.000772 df Au 13.586876 20.954920 13.193396 0.000575 0.000309 0.000154 df S 8.827465 15.694743 19.736507 0.000593 -0.000971 -0.000260 df S 29.358382 19.171311 6.586424 0.000679 0.000083 -0.000065 df Au 23.969053 16.972185 13.288833 -0.000575 0.000600 0.000340 df Au 21.881089 19.580320 17.714549 0.000062 0.000002 0.000254 df S 23.987436 20.975810 21.548568 0.000613 -0.000803 -0.000426 df Au 20.242480 21.732006 8.832831 0.000621 -0.000215 -0.000104 df S 21.995532 23.581478 5.005026 0.000436 -0.000445 -0.000856 df Au 24.106980 12.466638 16.184486 0.002916 -0.003573 0.000071 df S 21.373217 31.127727 9.085734 -0.000289 0.000403 -0.000146 df S 21.177617 29.043470 20.041454 -0.000289 0.000398 0.000206 df Au 19.814783 13.229211 13.215955 -0.000127 -0.000351 0.000548 df S 26.469696 11.847423 20.003153 -0.000242 0.000376 -0.000144 df Au 24.343178 12.272860 10.861812 -0.002632 0.004242 -0.000925 df S 28.302584 10.743457 9.078831 0.000343 0.000775 0.000364 df S 31.346899 18.780147 17.449344 0.000469 0.000376 0.000512 df Au 15.863696 10.812709 15.546830 0.001177 0.004206 0.000520 df S 12.623417 8.069077 17.319817 0.000074 -0.000366 -0.000231 df S 13.892317 9.805380 6.415964 -0.000699 -0.000125 -0.000389 df S 13.620823 27.769693 6.450189 0.000457 0.000349 -0.000191 df Au 17.959742 15.933933 17.657481 0.000084 0.000227 0.000555 df S 18.069943 13.343146 21.451219 0.000210 -0.000280 -0.000386 df Au 20.739075 16.406963 8.777988 -0.000003 0.000027 -0.000683 df S 21.423847 13.902434 4.982470 0.000449 0.000079 0.000238 df Au 13.406826 25.541571 15.609652 0.002860 -0.003388 -0.000107 df Au 10.468608 17.562702 10.789000 0.004257 -0.000128 -0.000488 df S 7.152873 14.892405 9.069143 -0.000344 -0.000454 0.000290 df S 12.713041 29.685499 17.518587 -0.000260 0.000821 0.000403 df Au 10.727505 11.889032 18.539478 -0.000683 0.000509 0.000546 df Au 10.521703 12.342228 7.739344 0.000118 -0.000143 -0.000178 df Au 16.936633 29.333344 18.805424 -0.000060 -0.000188 0.000230 df Au 17.497132 29.460706 7.750488 0.000274 0.000162 -0.000109 df Au 28.903985 15.325014 18.760004 0.000126 -0.000547 0.000024 df Au 28.808509 14.950758 7.808860 0.000120 -0.000469 0.000066 df Au 20.811232 10.057320 7.149183 -0.000186 0.000291 -0.000038 df S 20.175325 6.012185 8.926287 0.000442 0.000011 -0.000299 df Au 20.927017 6.479018 13.272352 0.000165 -0.000068 -0.000073 df Au 19.854255 9.846834 19.354615 -0.000373 0.000490 0.000013 df S 21.741534 6.185889 17.623222 -0.000366 -0.000680 0.000113 df Au 25.632708 24.978365 7.159456 -0.000573 0.000230 0.000595 df S 29.433243 26.432705 8.982578 -0.000422 -0.000533 -0.000380 df Au 28.632246 26.791529 13.332696 0.000120 0.000043 -0.000311 df Au 26.161952 24.232153 19.420652 -0.000152 0.000042 -0.000248 df S 28.383816 27.682294 17.672269 0.000749 -0.000195 0.000304 df Au 10.351928 21.730108 7.087272 -0.000366 0.000526 0.000468 df S 7.138349 24.269861 8.846739 -0.000060 -0.000438 0.000080 df Au 7.142277 23.371079 13.187202 -0.000427 0.000228 0.000298 df Au 10.543232 22.504900 19.315007 0.000211 0.000461 -0.000030 df S 6.462513 22.723754 17.516906 -0.000186 0.000072 -0.000254 df Au 18.910822 18.926728 13.234008 -0.000019 0.000599 -0.000197 df C 5.879705 16.250547 6.130352 -0.000281 0.000270 -0.000539 df C 12.978941 6.505117 6.968993 0.000107 0.000380 -0.000152 df C 5.447663 15.412225 18.978308 -0.000071 0.000028 0.000099 df C 13.659649 6.598067 20.295856 0.000029 -0.000180 -0.000021 df C 5.109779 25.749907 18.536833 0.000019 -0.000228 -0.000035 df C 4.113852 22.974516 7.753623 0.000394 0.000133 0.000134 df C 15.243598 21.635625 3.171267 0.000053 0.000206 0.000098 df C 14.214749 19.274886 23.229225 -0.000006 0.000268 -0.000191 df C 10.868614 29.442435 20.454511 -0.000006 0.000058 -0.000056 df C 22.610660 32.152099 19.452121 0.000174 0.000025 0.000024 df C 23.231167 31.531600 6.172875 0.000320 -0.000030 -0.000003 df C 11.197360 30.221534 6.872198 -0.000199 -0.000032 -0.000079 df C 23.074918 20.822276 3.210671 -0.000288 0.000632 0.000702 df C 29.785579 29.746972 8.012303 0.000028 -0.000394 0.000105 df C 31.661242 27.447570 18.777023 -0.000321 0.000246 0.000003 df C 21.481484 22.664746 23.267978 -0.000863 0.000676 0.000378 df C 32.123660 20.522776 20.352248 -0.000104 -0.000060 -0.000162 df C 28.428893 9.023679 19.481522 0.000362 -0.000635 0.000019 df C 27.756922 8.972126 6.132689 -0.000060 -0.000323 -0.000267 df C 32.692057 19.930697 7.187910 -0.000200 -0.000100 -0.000093 df C 18.480274 14.287862 3.180491 -0.000453 -0.000005 -0.000302 df C 22.817776 4.031472 7.866413 -0.000341 -0.000041 0.000106 df C 19.784614 3.497125 18.607971 0.000093 -0.000179 0.000073 df C 20.712926 14.668735 23.267600 -0.000059 0.000098 0.000146 df H 5.429582 14.703433 4.827407 0.000249 0.000039 0.000307 df H 7.236590 17.553457 5.265611 0.000069 -0.000001 0.000371 df H 4.145680 17.266554 6.632455 0.000265 -0.000171 0.000298 df H 12.078266 6.258590 8.815294 -0.000028 -0.000185 -0.000152 df H 14.708295 5.365851 6.870201 -0.000017 -0.000200 -0.000175 df H 11.672417 5.952359 5.456027 0.000125 0.000203 -0.000136 df H 4.578175 14.192738 20.414204 -0.000107 -0.000138 0.000298 df H 5.158738 14.608735 17.092335 -0.000160 -0.000324 -0.000061 df H 4.636961 17.319446 19.075014 -0.000277 0.000332 0.000308 df H 14.310262 4.684194 19.839049 0.000043 -0.000141 -0.000223 df H 12.037582 6.480314 21.581130 0.000347 -0.000219 0.000110 df H 15.193938 7.676009 21.175362 0.000016 0.000050 -0.000133 df H 5.060781 25.771772 20.607773 0.000160 0.000097 -0.000341 df H 3.183381 25.860250 17.779590 0.000268 -0.000161 -0.000076 df H 6.232170 27.335961 17.832458 -0.000266 -0.000119 0.000104 df H 3.793985 21.073866 8.500474 -0.000408 0.000065 -0.000204 df H 4.143460 22.934159 5.682356 0.000016 0.000018 0.000206 df H 2.621742 24.253678 8.412467 0.000262 0.000137 0.000030 df H 14.011655 22.530952 1.765480 0.000057 0.000167 0.000235 df H 16.772977 20.611572 2.218725 -0.000368 -0.000140 0.000173 df H 16.045418 23.070969 4.424569 -0.000025 0.000022 0.000095 df H 16.089415 18.889309 24.025099 -0.000098 -0.000215 -0.000336 df H 13.660529 17.710130 21.996102 0.000329 -0.000053 -0.000016 df H 12.830325 19.502784 24.755476 -0.000085 0.000090 -0.000141 df H 11.049739 27.561724 21.302373 -0.000231 0.000072 -0.000309 df H 8.885580 29.800941 19.968265 -0.000141 -0.000140 -0.000045 df H 11.531559 30.895517 21.774255 0.000128 -0.000294 -0.000093 df H 21.957578 32.962323 17.663780 -0.000277 0.000172 0.000133 df H 24.666209 31.876833 19.402072 0.000320 -0.000046 -0.000091 df H 22.084891 33.388558 21.032606 -0.000105 -0.000173 0.000213 df H 22.120514 32.652283 4.829960 0.000250 -0.000171 0.000238 df H 23.733200 29.699891 5.344500 -0.000062 -0.000268 0.000269 df H 24.948781 32.575597 6.679850 0.000251 0.000205 0.000086 df H 9.352489 29.277512 6.786679 -0.000290 0.000041 -0.000480 df H 11.384832 31.567867 5.305397 -0.000252 -0.000127 -0.000170 df H 11.416204 31.196768 8.683798 -0.000024 0.000150 -0.000150 df H 24.209079 21.496152 1.611091 -0.000377 0.000157 -0.000081 df H 21.393147 19.831596 2.513328 0.000137 -0.000388 -0.000136 df H 24.190184 19.532084 4.381107 -0.000061 -0.000210 0.000203 df H 29.867062 29.808951 5.941378 -0.000166 0.000041 -0.000189 df H 31.564907 30.446926 8.818653 0.000371 0.000164 0.000321 df H 28.202965 30.887934 8.697319 -0.000326 0.000130 -0.000133 df H 32.683447 29.108336 18.072581 0.000066 0.000136 0.000046 df H 32.555955 25.720685 18.079866 -0.000049 0.000419 0.000003 df H 31.635397 27.457357 20.848966 -0.000243 -0.000030 -0.000062 df H 20.252013 21.231062 24.123850 -0.000214 -0.000202 -0.000364 df H 20.362910 23.864019 22.007211 -0.000469 0.000118 -0.000452 df H 22.376329 23.813690 24.744154 0.000484 0.000142 0.000132 df H 33.547423 21.938244 19.837524 0.000047 -0.000282 -0.000390 df H 32.928641 19.208955 21.736718 -0.000228 0.000221 -0.000031 df H 30.446555 21.455180 21.132583 -0.000120 0.000112 -0.000431 df H 29.345831 9.074053 17.627506 -0.000061 0.000091 -0.000116 df H 27.169785 7.380267 19.606917 -0.000123 0.000024 0.000189 df H 29.851844 8.962899 20.990231 0.000136 0.000248 0.000423 df H 27.758873 6.957844 6.626275 0.000388 -0.000162 0.000236 df H 29.315268 9.358040 4.821609 -0.000182 -0.000130 -0.000156 df H 25.945910 9.492944 5.271979 -0.000254 0.000179 0.000123 df H 32.876612 21.994992 7.124118 0.000192 -0.000066 -0.000134 df H 33.811913 19.064043 5.672837 -0.000097 0.000048 -0.000139 df H 33.312124 19.214142 9.026716 0.000102 -0.000164 -0.000245 df H 18.408371 12.799364 1.739732 0.000151 -0.000169 0.000355 df H 18.545814 16.151384 2.276857 -0.000147 -0.000166 0.000429 df H 16.812094 14.176913 4.397024 -0.000086 0.000132 -0.000308 df H 22.767584 3.963361 5.795161 -0.000358 0.000142 -0.000092 df H 22.530602 2.130995 8.646717 0.000010 -0.000286 0.000102 df H 24.624149 4.796036 8.518397 -0.000025 -0.000110 0.000247 df H 19.787085 3.423702 20.678506 0.000187 -0.000159 -0.000288 df H 20.647998 1.776578 17.840095 -0.000289 0.000320 0.000184 df H 17.856579 3.693671 17.895626 0.000403 0.000079 0.000105 df H 22.365826 15.010028 22.074847 -0.000086 0.000258 -0.000001 df H 21.190238 13.331641 24.778958 -0.000028 -0.000376 -0.000204 df H 20.074090 16.465472 24.081955 0.000290 0.000424 -0.000105 df binding energy -20.8291935Ha -566.79143eV -13070.777kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.8689503Ha Electrostatic = -1.2204457Ha Exchange-correlation = 7.3465878Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3923075Ha ===================== Total DFT-D energy = -18979.0116035Ha Total Energy Binding E Time Iter Ef -18979.011604Ha -20.8291935Ha 170.1m 15 Df binding energy extrapolated to T=0K -20.8291935 Ha -566.79143 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 182 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.867063 11.189191 9.361948 2 S 7.632763 11.785763 11.376597 3 Au 8.396063 9.857293 4.635395 4 S 7.089152 10.204783 2.608666 5 Au 9.548497 12.869648 7.024957 6 Au 11.553999 14.109144 8.593038 7 Au 7.255188 13.424398 5.454651 8 Au 7.783602 8.175097 6.973502 9 Au 5.683730 9.316225 8.515898 10 Au 8.454099 5.916659 5.408827 11 Au 12.358052 11.932631 7.045130 12 Au 14.478885 10.719603 8.296717 13 Au 11.660265 14.263029 5.781278 14 Au 14.338682 10.700861 5.494581 15 Au 7.189865 11.088866 6.981645 16 S 4.671293 8.305300 10.444110 17 S 15.535787 10.145021 3.485386 18 Au 12.683876 8.981294 7.032148 19 Au 11.578974 10.361459 9.374136 20 S 12.693605 11.099920 11.403011 21 Au 10.711859 11.500082 4.674133 22 S 11.639534 12.478781 2.648546 23 Au 12.756864 6.597061 8.564461 24 S 11.310219 16.472084 4.807963 25 S 11.206713 15.369142 10.605481 26 Au 10.485532 7.000597 6.993582 27 S 14.007160 6.269386 10.585213 28 Au 12.881855 6.494518 5.747823 29 S 14.977082 5.685192 4.804311 30 S 16.588064 9.938026 9.233795 31 Au 8.394706 5.721839 8.227028 32 S 6.680024 4.269971 9.165253 33 S 7.351498 5.188783 3.395182 34 S 7.207829 14.695089 3.413293 35 Au 9.503886 8.431874 9.343937 36 S 9.562202 7.060889 11.351496 37 Au 10.974646 8.682191 4.645111 38 S 11.337011 7.356851 2.636610 39 Au 7.094587 13.516017 8.260272 40 Au 5.539749 9.293782 5.709293 41 S 3.785137 7.880721 4.799184 42 S 6.727451 15.708890 9.270437 43 Au 5.676751 6.291405 9.810669 44 Au 5.567846 6.531226 4.095485 45 Au 8.962480 15.522537 9.951402 46 Au 9.259083 15.589934 4.101381 47 Au 15.295330 8.109648 9.927366 48 Au 15.244806 7.911601 4.132271 49 Au 11.012830 5.322105 3.783185 50 S 10.676322 3.181511 4.723588 51 Au 11.074100 3.428549 7.023426 52 Au 10.506419 5.210720 10.242021 53 S 11.505124 3.273432 9.325808 54 Au 13.564245 13.217982 3.788621 55 S 15.575401 13.987585 4.753376 56 Au 15.151532 14.177467 7.055359 57 Au 13.844309 12.823103 10.276966 58 S 15.020069 14.648839 9.351762 59 Au 5.478004 11.499078 3.750423 60 S 3.777452 12.843057 4.681493 61 Au 3.779530 12.367442 6.978367 62 Au 5.579238 11.909080 10.221061 63 S 3.419814 12.024893 9.269547 64 Au 10.007176 10.015593 7.003135 65 C 3.111406 8.599419 3.244043 66 C 6.868160 3.442360 3.687832 67 C 2.882779 8.155798 10.042888 68 C 7.228375 3.491547 10.740105 69 C 2.703979 13.626264 9.809270 70 C 2.176957 12.157591 4.103040 71 C 8.066565 11.449080 1.678162 72 C 7.522121 10.199831 12.292377 73 C 5.751423 15.580266 10.824061 74 C 11.965046 17.014158 10.293619 75 C 12.293404 16.685804 3.266545 76 C 5.925387 15.992547 3.636610 77 C 12.210721 11.018674 1.699014 78 C 15.761850 15.741420 4.239928 79 C 16.754408 14.524628 9.936373 80 C 11.367512 11.993667 12.312884 81 C 16.999109 10.860186 10.769946 82 C 15.043923 4.775125 10.309177 83 C 14.688331 4.747845 3.245279 84 C 17.299891 10.546871 3.803678 85 C 9.779340 7.560811 1.683043 86 C 12.074647 2.133363 4.162726 87 C 10.469567 1.850599 9.846914 88 C 10.960809 7.762360 12.312684 89 H 2.873211 7.780721 2.554554 90 H 3.829438 9.288890 2.786441 91 H 2.193799 9.137067 3.509744 92 H 6.391543 3.311903 4.664853 93 H 7.783294 2.839486 3.635554 94 H 6.176777 3.149853 2.887205 95 H 2.422666 7.510473 10.802732 96 H 2.729887 7.730610 9.044874 97 H 2.453774 9.165056 10.094063 98 H 7.572664 2.478769 10.498373 99 H 6.370014 3.429235 11.420242 100 H 8.040286 4.061969 11.205519 101 H 2.678050 13.637834 10.905164 102 H 1.684572 13.684655 9.408554 103 H 3.297923 14.465568 9.436530 104 H 2.007691 11.151810 4.498257 105 H 2.192624 12.136234 3.006973 106 H 1.387366 12.834494 4.451686 107 H 7.414648 11.922866 0.934252 108 H 8.875877 10.907174 1.174099 109 H 8.490870 12.208631 2.341381 110 H 8.514152 9.995792 12.713535 111 H 7.228841 9.371797 11.639836 112 H 6.789516 10.320429 13.100034 113 H 5.847270 14.585036 11.272730 114 H 4.702046 15.769979 10.566751 115 H 6.102238 16.349204 11.522440 116 H 11.619450 17.442910 9.347270 117 H 13.052796 16.868494 10.267134 118 H 11.686821 17.668464 11.129976 119 H 11.705672 17.278844 2.555905 120 H 12.559068 15.716506 2.828188 121 H 13.202326 17.238264 3.534824 122 H 4.949124 15.492992 3.591356 123 H 6.024593 16.704996 2.807495 124 H 6.041195 16.508619 4.595268 125 H 12.810893 11.375274 0.852552 126 H 11.320766 10.494429 1.329996 127 H 12.800894 10.335934 2.318382 128 H 15.804969 15.774217 3.144042 129 H 16.703430 16.111819 4.666630 130 H 14.924366 16.345191 4.602423 131 H 17.295335 15.403468 9.563598 132 H 17.227869 13.610800 9.567453 133 H 16.740731 14.529807 11.032797 134 H 10.716904 11.234994 12.765792 135 H 10.775588 12.628295 11.645715 136 H 11.841043 12.601662 13.094043 137 H 17.752532 11.609219 10.497565 138 H 17.425087 10.164941 11.502576 139 H 16.111623 11.353592 11.182881 140 H 15.529145 4.801782 9.328075 141 H 14.377631 3.905469 10.375534 142 H 15.796916 4.742962 11.107552 143 H 14.689363 3.681932 3.506474 144 H 15.512972 4.952061 2.551485 145 H 13.729984 5.023450 2.789811 146 H 17.397554 11.639249 3.769921 147 H 17.892494 10.088257 3.001936 148 H 17.628017 10.167686 4.776733 149 H 9.741290 6.773132 0.920627 150 H 9.814022 8.546944 1.204861 151 H 8.896577 7.502099 2.326805 152 H 12.048087 2.097321 3.066667 153 H 11.922681 1.127674 4.575646 154 H 13.030539 2.537953 4.507742 155 H 10.470874 1.811745 10.942594 156 H 10.926450 0.940124 9.440572 157 H 9.449294 1.954607 9.469958 158 H 11.835486 7.942965 11.681506 159 H 11.213391 7.054801 13.112460 160 H 10.622751 8.713152 12.743622 ---------------------------------------------------------------------- Energy is -20.829193479 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.102 4.544 Dihedral: 7 39 9 40 -6.342 -5.496 Dihedral: 40 9 31 10 5.965 5.258 Dihedral: 10 31 23 28 -6.186 -5.341 Dihedral: 28 23 12 14 5.646 4.829 Dihedral: 14 12 6 13 -6.107 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 182 -18979.0116035 -0.0000838 0.001017 0.018836 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619054Ha -20.4366435Ha 1.44E-02 170.2m 1 Ef -18978.612434Ha -20.4300237Ha 1.12E-02 170.2m 2 Ef -18978.620052Ha -20.4376417Ha 2.49E-03 170.3m 3 Ef -18978.619344Ha -20.4369341Ha 1.23E-03 170.3m 4 Ef -18978.619229Ha -20.4368188Ha 8.37E-04 170.4m 5 Ef -18978.619190Ha -20.4367795Ha 5.76E-04 170.4m 6 Ef -18978.619185Ha -20.4367748Ha 9.09E-05 170.5m 7 Ef -18978.619205Ha -20.4367953Ha 3.78E-05 170.5m 8 Ef -18978.619210Ha -20.4367995Ha 1.89E-05 170.6m 9 Ef -18978.619211Ha -20.4368009Ha 1.05E-05 170.6m 10 Ef -18978.619212Ha -20.4368019Ha 6.02E-06 170.7m 11 Ef -18978.619213Ha -20.4368028Ha 2.59E-06 170.7m 12 Ef -18978.619213Ha -20.4368034Ha 1.15E-06 170.8m 13 Ef -18978.619214Ha -20.4368036Ha 6.86E-07 170.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16854Ha -4.586eV Energy of Lowest Unoccupied Molecular Orbital: -0.11496Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.755027 21.142906 17.692458 0.000044 -0.000432 0.000886 df S 14.422027 22.264189 21.500019 -0.000015 -0.000299 0.000732 df Au 15.866288 18.627593 8.757809 0.000160 -0.000131 -0.000054 df S 13.399512 19.288561 4.929510 0.000458 -0.000150 -0.000679 df Au 18.042000 24.318904 13.272751 0.000104 -0.000027 -0.000040 df Au 21.832370 26.660894 16.236720 0.002000 0.003900 -0.000061 df Au 13.711443 25.367047 10.305880 -0.003034 0.002888 0.000621 df Au 14.709110 15.451070 13.180489 0.000805 0.000405 -0.000390 df Au 10.737133 17.610790 16.093103 -0.004641 -0.000193 -0.000395 df Au 15.976886 11.179541 10.223173 -0.001243 -0.004165 -0.000219 df Au 23.353646 22.550862 13.311503 0.000044 0.000267 0.000235 df Au 27.358975 20.261532 15.679742 -0.004806 -0.001309 0.000015 df Au 22.032934 26.952322 10.923366 -0.001525 -0.004085 -0.000201 df Au 27.096351 20.225252 10.384519 0.004570 0.000920 0.000573 df Au 13.584851 20.955187 13.189560 0.000466 0.000211 -0.000062 df S 8.821047 15.700372 19.733003 0.000355 -0.000871 -0.000467 df S 29.359360 19.177906 6.591306 0.000868 0.000151 0.000194 df Au 23.970666 16.968439 13.288797 -0.000609 0.000267 0.000285 df Au 21.884272 19.582764 17.714783 0.000210 0.000058 0.000489 df S 23.984469 20.981294 21.548433 0.000414 -0.000767 -0.000357 df Au 20.241399 21.733021 8.829997 0.000531 -0.000252 -0.000127 df S 21.997262 23.575951 4.999270 0.000339 -0.000515 -0.001035 df Au 24.103165 12.464219 16.185424 0.002957 -0.003556 0.000292 df S 21.372135 31.125094 9.080347 -0.000277 0.000378 -0.000003 df S 21.182774 29.042493 20.041524 -0.000127 0.000661 0.000234 df Au 19.815292 13.231681 13.213691 0.000052 -0.000334 0.000455 df S 26.469631 11.844284 19.998188 -0.000157 0.000350 -0.000415 df Au 24.341972 12.271893 10.861386 -0.002710 0.004303 -0.000840 df S 28.298095 10.746238 9.069034 0.000268 0.000673 0.000257 df S 31.340186 18.783150 17.456649 0.000318 0.000257 0.000481 df Au 15.866801 10.813388 15.551057 0.001205 0.004082 0.000662 df S 12.626809 8.074371 17.332723 0.000168 -0.000386 -0.000011 df S 13.894423 9.800904 6.420481 -0.000753 -0.000241 -0.000337 df S 13.614953 27.769968 6.449304 0.000163 0.000615 -0.000205 df Au 17.960117 15.939163 17.655887 -0.000014 0.000546 0.000376 df S 18.077790 13.344884 21.450282 0.000608 -0.000372 -0.000162 df Au 20.742374 16.411052 8.775719 0.000025 0.000209 -0.000591 df S 21.419987 13.898078 4.980877 0.000324 -0.000156 -0.000015 df Au 13.408029 25.542215 15.610753 0.002863 -0.003204 0.000016 df Au 10.467603 17.561820 10.789285 0.004336 -0.000044 -0.000402 df S 7.153954 14.892997 9.060208 -0.000530 -0.000411 -0.000002 df S 12.714927 29.680903 17.527403 -0.000226 0.000756 0.000390 df Au 10.726903 11.894335 18.544548 -0.000720 0.000468 0.000500 df Au 10.525351 12.342345 7.737427 0.000214 -0.000143 -0.000174 df Au 16.940177 29.327449 18.808550 -0.000068 -0.000215 0.000179 df Au 17.495347 29.455690 7.747107 0.000263 0.000121 -0.000127 df Au 28.898464 15.325810 18.759290 0.000071 -0.000511 -0.000020 df Au 28.805575 14.956048 7.805814 0.000125 -0.000354 0.000031 df Au 20.811866 10.056115 7.152087 -0.000043 0.000461 0.000033 df S 20.181377 6.007989 8.926253 0.000262 0.000030 -0.000336 df Au 20.928032 6.475639 13.273497 0.000190 -0.000043 -0.000041 df Au 19.855049 9.847095 19.354271 -0.000430 0.000564 -0.000058 df S 21.734572 6.182619 17.626005 -0.000536 -0.000631 0.000285 df Au 25.630376 24.981183 7.157359 -0.000527 0.000326 0.000691 df S 29.427837 26.442492 8.980692 -0.000424 -0.000360 -0.000231 df Au 28.636450 26.794422 13.331279 0.000118 0.000049 -0.000273 df Au 26.161577 24.236092 19.420814 -0.000243 -0.000122 -0.000157 df S 28.394636 27.680863 17.669601 0.000757 -0.000067 -0.000141 df Au 10.352857 21.729650 7.086155 -0.000146 0.000323 0.000383 df S 7.131996 24.266027 8.842087 -0.000168 -0.000370 -0.000022 df Au 7.139354 23.377144 13.185575 -0.000443 0.000262 0.000350 df Au 10.543571 22.502947 19.314172 0.000288 0.000430 -0.000057 df S 6.462820 22.734225 17.516745 -0.000316 0.000301 -0.000064 df Au 18.911638 18.927118 13.232682 -0.000107 0.000483 -0.000204 df C 5.886371 16.251365 6.121564 -0.000020 0.000056 -0.000003 df C 12.979966 6.502958 6.979765 0.000112 0.000526 0.000031 df C 5.445835 15.412727 18.967368 0.000507 -0.000045 -0.000006 df C 13.659535 6.603608 20.309053 0.000190 -0.000144 -0.000216 df C 5.118387 25.761485 18.537202 0.000099 -0.000756 -0.000183 df C 4.109679 22.961741 7.754155 0.000455 0.000313 0.000159 df C 15.249612 21.637896 3.172567 -0.000128 0.000286 0.000188 df C 14.215098 19.266664 23.229272 -0.000021 0.000378 -0.000368 df C 10.873541 29.435331 20.465998 -0.000373 -0.000108 0.000022 df C 22.609913 32.150058 19.445172 -0.000222 -0.000521 -0.000039 df C 23.228142 31.525845 6.164709 0.000575 0.000029 0.000067 df C 11.198070 30.222875 6.881625 0.000304 -0.000402 -0.000012 df C 23.079158 20.815334 3.209123 -0.000342 0.000339 0.000962 df C 29.775529 29.756149 8.012270 -0.000058 -0.001013 0.000168 df C 31.671044 27.436440 18.777543 -0.000369 0.000422 0.000031 df C 21.475279 22.666549 23.262911 -0.000346 0.000641 0.000162 df C 32.114676 20.523072 20.363742 0.000115 0.000419 0.000368 df C 28.429459 9.022972 19.475177 0.000133 -0.000154 0.000159 df C 27.752705 8.980057 6.120600 -0.000063 -0.000171 -0.000235 df C 32.691210 19.932624 7.196558 -0.000780 -0.000278 -0.000058 df C 18.474893 14.288996 3.185431 -0.000117 -0.000137 0.000050 df C 22.830710 4.034292 7.868509 -0.000242 -0.000003 0.000014 df C 19.772015 3.497312 18.606262 0.000191 0.000146 0.000204 df C 20.719798 14.670760 23.263434 -0.000216 -0.000041 -0.000134 df H 5.435543 14.703627 4.817837 0.000216 -0.000251 0.000080 df H 7.245041 17.553233 5.255824 0.000211 0.000209 0.000216 df H 4.152530 17.271230 6.620960 -0.000019 0.000079 0.000392 df H 12.076842 6.259703 8.825463 -0.000080 -0.000164 -0.000104 df H 14.709855 5.363659 6.883243 0.000114 -0.000216 -0.000247 df H 11.675465 5.948519 5.465321 0.000111 0.000247 -0.000248 df H 4.571574 14.193307 20.401144 -0.000289 -0.000149 0.000379 df H 5.161466 14.609287 17.080820 -0.000151 -0.000297 -0.000021 df H 4.630821 17.318544 19.062727 -0.000352 0.000372 0.000385 df H 14.303659 4.687552 19.853392 -0.000073 -0.000074 -0.000181 df H 12.037145 6.489402 21.595051 0.000209 -0.000333 0.000210 df H 15.197000 7.678006 21.187164 0.000010 0.000044 -0.000182 df H 5.068376 25.780820 20.608751 0.000270 0.000090 -0.000149 df H 3.192586 25.878746 17.777486 0.000058 -0.000156 -0.000236 df H 6.245499 27.347720 17.837795 -0.000100 0.000210 0.000100 df H 3.795016 21.060317 8.502659 -0.000491 -0.000091 -0.000181 df H 4.137865 22.918938 5.682513 0.000087 -0.000043 0.000066 df H 2.614215 24.236504 8.414817 0.000169 0.000139 0.000150 df H 14.019234 22.530834 1.763989 0.000019 0.000069 0.000220 df H 16.780607 20.612320 2.223326 -0.000214 -0.000171 0.000163 df H 16.052327 23.073783 4.424848 0.000103 0.000005 0.000086 df H 16.091042 18.880661 24.023652 0.000109 -0.000254 -0.000216 df H 13.658052 17.700940 21.998219 0.000254 -0.000160 0.000003 df H 12.832539 19.495008 24.757526 -0.000144 0.000089 -0.000103 df H 11.055248 27.552744 21.310470 -0.000113 -0.000119 -0.000311 df H 8.891497 29.799576 19.982001 0.000011 -0.000004 -0.000057 df H 11.540864 30.888222 21.784193 0.000155 -0.000106 -0.000157 df H 21.954254 32.956474 17.655263 -0.000364 0.000212 -0.000090 df H 24.666973 31.878751 19.393878 0.000624 -0.000026 -0.000024 df H 22.086667 33.390874 21.024500 -0.000081 0.000039 0.000487 df H 22.114137 32.641476 4.819485 0.000120 -0.000130 0.000074 df H 23.729930 29.692210 5.340209 -0.000118 -0.000305 0.000263 df H 24.945432 32.571897 6.668055 0.000278 0.000160 0.000104 df H 9.350090 29.283285 6.798799 -0.000503 0.000017 -0.000436 df H 11.383706 31.572010 5.315962 -0.000215 -0.000028 -0.000430 df H 11.420967 31.193811 8.695421 -0.000080 0.000121 0.000009 df H 24.212694 21.489011 1.608741 -0.000411 0.000169 -0.000163 df H 21.397543 19.826684 2.510386 0.000277 -0.000177 -0.000123 df H 24.194448 19.525187 4.378833 -0.000081 -0.000156 0.000059 df H 29.860608 29.821367 5.940672 -0.000154 0.000149 -0.000469 df H 31.553359 30.458910 8.822068 0.000635 0.000255 0.000467 df H 28.190600 30.897475 8.694760 -0.000596 0.000423 -0.000093 df H 32.699238 29.092921 18.071713 0.000061 0.000132 0.000049 df H 32.561686 25.705247 18.083920 0.000093 0.000221 0.000007 df H 31.644895 27.448561 20.849866 -0.000149 -0.000063 0.000075 df H 20.246336 21.230159 24.117345 -0.000363 -0.000436 -0.000232 df H 20.354558 23.865354 22.001869 -0.000711 0.000311 -0.000629 df H 22.366081 23.815241 24.741899 0.000487 0.000105 0.000188 df H 33.538075 21.937491 19.849207 -0.000181 -0.000480 -0.000477 df H 32.917473 19.204716 21.744501 -0.000279 0.000146 -0.000214 df H 30.435832 21.453738 21.140643 -0.000041 0.000005 -0.000628 df H 29.347061 9.073056 17.620401 0.000043 0.000019 -0.000415 df H 27.170505 7.377969 19.598242 -0.000322 -0.000248 0.000134 df H 29.852850 8.960890 20.984849 0.000367 0.000243 0.000681 df H 27.755178 6.964768 6.610425 0.000292 -0.000168 0.000211 df H 29.311551 9.368963 4.810398 0.000013 -0.000115 -0.000168 df H 25.939865 9.498705 5.262447 -0.000331 0.000048 0.000220 df H 32.880398 21.997606 7.132150 0.000242 0.000293 -0.000138 df H 33.813248 19.063089 5.683378 0.000082 -0.000109 -0.000361 df H 33.308369 19.215746 9.036790 0.000129 -0.000242 -0.000104 df H 18.398660 12.804314 1.740263 0.000105 -0.000216 0.000243 df H 18.541890 16.154753 2.283955 -0.000066 0.000145 0.000211 df H 16.806082 14.176433 4.402360 -0.000365 0.000042 -0.000213 df H 22.782552 3.965398 5.797711 -0.000340 0.000083 0.000081 df H 22.549437 2.132686 8.647625 0.000106 -0.000239 0.000028 df H 24.634644 4.802686 8.521819 -0.000089 -0.000225 0.000204 df H 19.770951 3.423731 20.676946 0.000173 -0.000072 -0.000223 df H 20.632385 1.774545 17.837193 -0.000255 0.000032 -0.000042 df H 17.844999 3.696187 17.890982 0.000351 -0.000005 0.000060 df H 22.372246 15.013429 22.070106 -0.000046 0.000261 -0.000079 df H 21.197824 13.333906 24.775189 -0.000082 -0.000440 -0.000125 df H 20.079374 16.466819 24.079091 0.000177 0.000498 -0.000036 df binding energy -20.8292712Ha -566.79355eV -13070.826kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.8989734Ha Electrostatic = -1.1903546Ha Exchange-correlation = 7.3466021Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3924676Ha ===================== Total DFT-D energy = -18979.0116812Ha Total Energy Binding E Time Iter Ef -18979.011681Ha -20.8292712Ha 171.0m 15 Df binding energy extrapolated to T=0K -20.8292712 Ha -566.79355 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 183 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.866379 11.188344 9.362446 2 S 7.631808 11.781702 11.377320 3 Au 8.396078 9.857298 4.634433 4 S 7.090716 10.207067 2.608584 5 Au 9.547415 12.869010 7.023638 6 Au 11.553192 14.108338 8.592102 7 Au 7.255783 13.423663 5.453637 8 Au 7.783726 8.176354 6.974815 9 Au 5.681846 9.319229 8.516103 10 Au 8.454604 5.915958 5.409870 11 Au 12.358217 11.933402 7.044144 12 Au 14.477746 10.721941 8.297362 13 Au 11.659327 14.262555 5.780396 14 Au 14.338772 10.702742 5.495251 15 Au 7.188794 11.089007 6.979614 16 S 4.667897 8.308279 10.442256 17 S 15.536304 10.148511 3.487969 18 Au 12.684730 8.979311 7.032128 19 Au 11.580658 10.362752 9.374259 20 S 12.692035 11.102822 11.402940 21 Au 10.711287 11.500619 4.672633 22 S 11.640449 12.475856 2.645500 23 Au 12.754846 6.595781 8.564957 24 S 11.309647 16.470691 4.805113 25 S 11.209441 15.368625 10.605518 26 Au 10.485801 7.001904 6.992384 27 S 14.007126 6.267725 10.582585 28 Au 12.881217 6.494006 5.747598 29 S 14.974707 5.686664 4.799126 30 S 16.584512 9.939615 9.237661 31 Au 8.396350 5.722199 8.229265 32 S 6.681820 4.272773 9.172082 33 S 7.352612 5.186415 3.397572 34 S 7.204723 14.695234 3.412825 35 Au 9.504085 8.434642 9.343093 36 S 9.566355 7.061808 11.351000 37 Au 10.976392 8.684355 4.643911 38 S 11.334969 7.354546 2.635766 39 Au 7.095223 13.516358 8.260855 40 Au 5.539217 9.293315 5.709443 41 S 3.785710 7.881034 4.794456 42 S 6.728449 15.706458 9.275102 43 Au 5.676433 6.294211 9.813352 44 Au 5.569776 6.531288 4.094470 45 Au 8.964355 15.519418 9.953056 46 Au 9.258139 15.587280 4.099592 47 Au 15.292409 8.110069 9.926989 48 Au 15.243254 7.914400 4.130659 49 Au 11.013165 5.321467 3.784722 50 S 10.679525 3.179291 4.723570 51 Au 11.074638 3.426761 7.024032 52 Au 10.506840 5.210858 10.241839 53 S 11.501440 3.271701 9.327280 54 Au 13.563011 13.219473 3.787511 55 S 15.572541 13.992764 4.752378 56 Au 15.153757 14.178997 7.054609 57 Au 13.844110 12.825187 10.277052 58 S 15.025794 14.648082 9.350350 59 Au 5.478496 11.498836 3.749832 60 S 3.774090 12.841028 4.679031 61 Au 3.777983 12.370652 6.977506 62 Au 5.579417 11.908047 10.220619 63 S 3.419977 12.030434 9.269462 64 Au 10.007608 10.015799 7.002434 65 C 3.114933 8.599852 3.239392 66 C 6.868702 3.441217 3.693532 67 C 2.881812 8.156064 10.037099 68 C 7.228315 3.494479 10.747088 69 C 2.708534 13.632391 9.809465 70 C 2.174749 12.150830 4.103322 71 C 8.069747 11.450281 1.678850 72 C 7.522306 10.195479 12.292402 73 C 5.754030 15.576507 10.830140 74 C 11.964651 17.013078 10.289942 75 C 12.291803 16.682759 3.262224 76 C 5.925763 15.993257 3.641599 77 C 12.212964 11.015001 1.698195 78 C 15.756532 15.746276 4.239911 79 C 16.759595 14.518739 9.936648 80 C 11.364228 11.994621 12.310203 81 C 16.994354 10.860342 10.776028 82 C 15.044222 4.774751 10.305820 83 C 14.686099 4.752041 3.238882 84 C 17.299443 10.547890 3.808254 85 C 9.776492 7.561411 1.685657 86 C 12.081492 2.134855 4.163836 87 C 10.462900 1.850698 9.846010 88 C 10.964445 7.763432 12.310479 89 H 2.876365 7.780824 2.549490 90 H 3.833910 9.288771 2.781262 91 H 2.197424 9.139541 3.503661 92 H 6.390790 3.312492 4.670234 93 H 7.784120 2.838326 3.642455 94 H 6.178390 3.147821 2.892123 95 H 2.419173 7.510775 10.795820 96 H 2.731330 7.730902 9.038781 97 H 2.450525 9.164579 10.087561 98 H 7.569170 2.480546 10.505963 99 H 6.369783 3.434044 11.427609 100 H 8.041906 4.063026 11.211765 101 H 2.682069 13.642622 10.905682 102 H 1.689444 13.694442 9.407440 103 H 3.304976 14.471790 9.439355 104 H 2.008236 11.144640 4.499413 105 H 2.189664 12.128180 3.007057 106 H 1.383383 12.825405 4.452929 107 H 7.418659 11.922804 0.933463 108 H 8.879915 10.907570 1.176534 109 H 8.494526 12.210120 2.341529 110 H 8.515013 9.991215 12.712769 111 H 7.227530 9.366934 11.640956 112 H 6.790687 10.316314 13.101119 113 H 5.850185 14.580284 11.277015 114 H 4.705178 15.769256 10.574019 115 H 6.107162 16.345343 11.527698 116 H 11.617691 17.439815 9.342763 117 H 13.053200 16.869509 10.262798 118 H 11.687761 17.669690 11.125687 119 H 11.702297 17.273125 2.550361 120 H 12.557338 15.712441 2.825917 121 H 13.200554 17.236306 3.528583 122 H 4.947855 15.496047 3.597769 123 H 6.023998 16.707188 2.813086 124 H 6.043716 16.507054 4.601419 125 H 12.812806 11.371495 0.851309 126 H 11.323092 10.491829 1.328439 127 H 12.803151 10.332284 2.317179 128 H 15.801553 15.780788 3.143668 129 H 16.697318 16.118161 4.668437 130 H 14.917823 16.350239 4.601069 131 H 17.303692 15.395311 9.563139 132 H 17.230902 13.602631 9.569598 133 H 16.745757 14.525153 11.033274 134 H 10.713899 11.234516 12.762349 135 H 10.771168 12.629002 11.642888 136 H 11.835621 12.602483 13.092849 137 H 17.747585 11.608820 10.503748 138 H 17.419177 10.162698 11.506694 139 H 16.105949 11.352829 11.187146 140 H 15.529796 4.801255 9.324315 141 H 14.378012 3.904253 10.370943 142 H 15.797448 4.741899 11.104704 143 H 14.687408 3.685597 3.498086 144 H 15.511005 4.957842 2.545553 145 H 13.726785 5.026498 2.784767 146 H 17.399557 11.640632 3.774171 147 H 17.893200 10.087752 3.007514 148 H 17.626030 10.168535 4.782063 149 H 9.736152 6.775751 0.920908 150 H 9.811946 8.548727 1.208617 151 H 8.893396 7.501845 2.329629 152 H 12.056007 2.098398 3.068017 153 H 11.932648 1.128569 4.576126 154 H 13.036092 2.541472 4.509553 155 H 10.462337 1.811760 10.941769 156 H 10.918188 0.939049 9.439036 157 H 9.443167 1.955938 9.467500 158 H 11.838883 7.944765 11.678997 159 H 11.217406 7.055999 13.110465 160 H 10.625547 8.713865 12.742106 ---------------------------------------------------------------------- Energy is -20.829271191 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.130 4.544 Dihedral: 7 39 9 40 -6.297 -5.496 Dihedral: 40 9 31 10 5.953 5.258 Dihedral: 10 31 23 28 -6.157 -5.341 Dihedral: 28 23 12 14 5.639 4.829 Dihedral: 14 12 6 13 -6.096 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 183 -18979.0116812 -0.0000777 0.001035 0.019251 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618961Ha -20.4365509Ha 1.44E-02 171.1m 1 Ef -18978.612360Ha -20.4299501Ha 1.12E-02 171.2m 2 Ef -18978.619966Ha -20.4375555Ha 2.49E-03 171.2m 3 Ef -18978.619265Ha -20.4368548Ha 1.23E-03 171.3m 4 Ef -18978.619150Ha -20.4367398Ha 8.33E-04 171.3m 5 Ef -18978.619111Ha -20.4367014Ha 5.74E-04 171.4m 6 Ef -18978.619108Ha -20.4366978Ha 9.10E-05 171.4m 7 Ef -18978.619128Ha -20.4367184Ha 3.76E-05 171.5m 8 Ef -18978.619132Ha -20.4367224Ha 1.88E-05 171.5m 9 Ef -18978.619134Ha -20.4367238Ha 1.05E-05 171.6m 10 Ef -18978.619135Ha -20.4367249Ha 5.59E-06 171.6m 11 Ef -18978.619136Ha -20.4367258Ha 2.53E-06 171.7m 12 Ef -18978.619136Ha -20.4367264Ha 1.11E-06 171.7m 13 Ef -18978.619137Ha -20.4367266Ha 6.57E-07 171.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16851Ha -4.585eV Energy of Lowest Unoccupied Molecular Orbital: -0.11497Ha -3.129eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.754192 21.141009 17.691955 0.000033 -0.000541 0.001021 df S 14.420560 22.257092 21.499350 -0.000051 -0.000114 0.000548 df Au 15.865428 18.627264 8.756454 0.000007 -0.000034 -0.000225 df S 13.401711 19.292083 4.930614 0.000269 0.000019 -0.000379 df Au 18.039508 24.317107 13.270155 0.000005 0.000006 -0.000119 df Au 21.830980 26.658860 16.234774 0.001977 0.003896 -0.000074 df Au 13.713128 25.365517 10.302572 -0.002931 0.002919 0.000440 df Au 14.707769 15.453426 13.183638 0.000831 0.000560 -0.000301 df Au 10.733538 17.616498 16.095505 -0.004800 -0.000222 -0.000088 df Au 15.977651 11.178366 10.225337 -0.001302 -0.004293 -0.000488 df Au 23.353743 22.551788 13.308413 0.000175 0.000375 0.000248 df Au 27.356593 20.267142 15.681017 -0.004710 -0.001219 0.000133 df Au 22.029102 26.951759 10.921428 -0.001553 -0.004047 -0.000160 df Au 27.096661 20.227938 10.384305 0.004764 0.000884 0.000202 df Au 13.581979 20.955511 13.185881 0.000324 -0.000009 -0.000333 df S 8.813953 15.707526 19.730682 0.000054 -0.000477 -0.000624 df S 29.359491 19.185081 6.595727 0.000707 0.000197 0.000491 df Au 23.973147 16.963625 13.288296 -0.000680 -0.000158 0.000190 df Au 21.887750 19.584894 17.713930 0.000335 0.000103 0.000653 df S 23.981301 20.986693 21.548673 0.000035 -0.000564 -0.000121 df Au 20.238694 21.733602 8.827257 0.000416 -0.000259 -0.000165 df S 21.998126 23.571545 4.995688 0.000070 -0.000335 -0.000916 df Au 24.098517 12.461819 16.187501 0.002985 -0.003542 0.000493 df S 21.371153 31.122171 9.075198 -0.000146 0.000313 0.000182 df S 21.189051 29.040339 20.041112 0.000076 0.000695 0.000260 df Au 19.815715 13.234746 13.210275 0.000263 -0.000258 0.000280 df S 26.469522 11.840383 19.994242 -0.000074 0.000183 -0.000635 df Au 24.340713 12.269844 10.862588 -0.002852 0.004419 -0.000661 df S 28.293317 10.748314 9.059047 0.000166 0.000343 0.000070 df S 31.332469 18.786161 17.463558 0.000108 0.000056 0.000346 df Au 15.869681 10.815204 15.555203 0.001215 0.004000 0.000774 df S 12.629932 8.080141 17.345419 0.000181 -0.000309 0.000210 df S 13.898272 9.796166 6.425737 -0.000565 -0.000240 -0.000255 df S 13.608223 27.769133 6.448145 -0.000136 0.000706 -0.000164 df Au 17.960673 15.943516 17.652731 -0.000118 0.000849 0.000128 df S 18.084157 13.347031 21.448819 0.000827 -0.000361 0.000068 df Au 20.745901 16.414444 8.774891 0.000085 0.000366 -0.000384 df S 21.416573 13.893835 4.979549 0.000142 -0.000334 -0.000311 df Au 13.410491 25.544785 15.612009 0.002878 -0.002850 0.000243 df Au 10.466760 17.561773 10.790640 0.004507 0.000077 -0.000286 df S 7.155756 14.894039 9.051001 -0.000679 -0.000348 -0.000276 df S 12.717281 29.676022 17.535810 -0.000163 0.000553 0.000241 df Au 10.727190 11.899447 18.548573 -0.000608 0.000126 0.000325 df Au 10.529072 12.342464 7.735394 0.000196 -0.000100 -0.000141 df Au 16.944275 29.322088 18.811635 -0.000116 -0.000200 0.000119 df Au 17.492982 29.450284 7.743508 0.000228 0.000091 -0.000156 df Au 28.892256 15.327319 18.758886 0.000083 -0.000354 -0.000085 df Au 28.802467 14.962164 7.802590 0.000163 -0.000086 -0.000047 df Au 20.813036 10.054092 7.155147 0.000117 0.000537 0.000126 df S 20.186939 6.003584 8.926822 -0.000002 0.000077 -0.000269 df Au 20.928517 6.472989 13.274882 0.000192 -0.000015 0.000006 df Au 19.856342 9.846689 19.353931 -0.000355 0.000467 -0.000189 df S 21.728004 6.180207 17.628514 -0.000636 -0.000357 0.000408 df Au 25.628760 24.983653 7.155037 -0.000494 0.000352 0.000690 df S 29.422984 26.453086 8.979641 -0.000400 -0.000158 -0.000012 df Au 28.639981 26.796783 13.330524 0.000116 0.000028 -0.000175 df Au 26.161739 24.239797 19.421410 -0.000278 -0.000263 -0.000091 df S 28.404258 27.679489 17.666946 0.000542 0.000084 -0.000693 df Au 10.353815 21.728097 7.084801 0.000194 -0.000014 0.000228 df S 7.126137 24.262790 8.837422 -0.000197 -0.000197 -0.000036 df Au 7.137450 23.382419 13.183345 -0.000438 0.000273 0.000317 df Au 10.543733 22.500338 19.312419 0.000316 0.000353 -0.000098 df S 6.463337 22.744521 17.516601 -0.000317 0.000420 0.000162 df Au 18.912456 18.926348 13.231341 -0.000184 0.000320 -0.000169 df C 5.893308 16.251724 6.112344 0.000267 -0.000206 0.000621 df C 12.981141 6.499766 6.991220 0.000087 0.000433 0.000177 df C 5.443731 15.413409 18.955711 0.000889 -0.000101 -0.000056 df C 13.659018 6.610234 20.322725 0.000313 -0.000121 -0.000359 df C 5.126927 25.774085 18.537773 0.000117 -0.001014 -0.000303 df C 4.105211 22.948483 7.754814 0.000316 0.000373 0.000141 df C 15.254998 21.639531 3.173857 -0.000231 0.000277 0.000199 df C 14.215228 19.258221 23.229202 -0.000039 0.000277 -0.000375 df C 10.879199 29.428218 20.477709 -0.000692 -0.000216 0.000104 df C 22.609540 32.148387 19.437826 -0.000492 -0.000819 -0.000065 df C 23.223909 31.519992 6.156423 0.000716 0.000103 0.000168 df C 11.198491 30.224435 6.891808 0.000649 -0.000637 -0.000023 df C 23.083907 20.808679 3.207094 -0.000231 -0.000198 0.000807 df C 29.765416 29.766461 8.012132 -0.000100 -0.001207 0.000174 df C 31.681060 27.424508 18.777819 -0.000212 0.000496 0.000085 df C 21.470259 22.667581 23.257195 0.000261 0.000366 -0.000170 df C 32.105364 20.522642 20.375562 0.000299 0.000800 0.000793 df C 28.429693 9.022460 19.468370 -0.000104 0.000400 0.000305 df C 27.748582 8.989098 6.108355 -0.000040 0.000068 -0.000066 df C 32.691297 19.935194 7.205825 -0.000984 -0.000323 -0.000051 df C 18.470224 14.289870 3.190745 0.000319 -0.000221 0.000434 df C 22.844082 4.037536 7.870656 -0.000065 0.000003 -0.000085 df C 19.758899 3.497585 18.604206 0.000250 0.000399 0.000288 df C 20.726687 14.672266 23.258367 -0.000269 -0.000137 -0.000346 df H 5.441829 14.703836 4.807041 0.000161 -0.000525 -0.000220 df H 7.253225 17.552852 5.245180 0.000331 0.000414 0.000041 df H 4.159383 17.275459 6.608337 -0.000315 0.000346 0.000455 df H 12.075143 6.260807 8.836249 -0.000140 -0.000137 -0.000050 df H 14.711894 5.361431 6.897871 0.000198 -0.000132 -0.000309 df H 11.678916 5.943610 5.475204 0.000088 0.000278 -0.000333 df H 4.564759 14.194403 20.386974 -0.000385 -0.000087 0.000346 df H 5.164756 14.609943 17.068776 -0.000161 -0.000217 0.000094 df H 4.625158 17.317471 19.048326 -0.000291 0.000232 0.000423 df H 14.297025 4.692050 19.868645 -0.000157 0.000012 -0.000132 df H 12.036094 6.500106 21.609027 0.000084 -0.000428 0.000279 df H 15.199915 7.680704 21.199489 0.000026 0.000003 -0.000220 df H 5.076396 25.789741 20.610058 0.000362 0.000026 0.000096 df H 3.201446 25.897866 17.776044 -0.000202 -0.000161 -0.000387 df H 6.259810 27.359099 17.842328 0.000101 0.000465 0.000062 df H 3.797815 21.046549 8.506105 -0.000511 -0.000221 -0.000135 df H 4.132478 22.903099 5.682796 0.000175 -0.000079 -0.000090 df H 2.606488 24.218960 8.417218 0.000085 0.000169 0.000261 df H 14.025937 22.529584 1.762078 -0.000051 0.000021 0.000151 df H 16.788720 20.613817 2.228352 -0.000039 -0.000133 0.000149 df H 16.057560 23.076827 4.425128 0.000261 0.000037 0.000112 df H 16.092254 18.872407 24.022341 0.000255 -0.000260 -0.000084 df H 13.654857 17.691876 21.999993 0.000144 -0.000266 0.000001 df H 12.834796 19.487518 24.759400 -0.000149 0.000050 -0.000075 df H 11.061571 27.543737 21.319121 -0.000007 -0.000356 -0.000282 df H 8.897964 29.797726 19.996110 0.000143 0.000135 -0.000059 df H 11.550081 30.881161 21.794562 0.000141 0.000088 -0.000181 df H 21.951402 32.950631 17.646469 -0.000397 0.000234 -0.000236 df H 24.667476 31.881036 19.385040 0.000721 0.000006 0.000033 df H 22.088684 33.393140 21.015625 -0.000007 0.000181 0.000631 df H 22.106866 32.630503 4.808707 0.000018 -0.000106 -0.000100 df H 23.726484 29.685031 5.335412 -0.000127 -0.000268 0.000263 df H 24.941315 32.567406 6.655669 0.000292 0.000047 0.000101 df H 9.347952 29.288886 6.813366 -0.000591 -0.000007 -0.000342 df H 11.382299 31.576294 5.327543 -0.000155 0.000045 -0.000623 df H 11.426711 31.190578 8.707736 -0.000153 0.000069 0.000139 df H 24.218040 21.482181 1.607289 -0.000460 0.000111 -0.000152 df H 21.401808 19.823322 2.507388 0.000432 0.000081 -0.000040 df H 24.198009 19.518960 4.377568 -0.000099 -0.000075 -0.000058 df H 29.853916 29.833422 5.940519 -0.000108 0.000212 -0.000522 df H 31.541262 30.471487 8.824322 0.000626 0.000217 0.000465 df H 28.178442 30.906485 8.692728 -0.000644 0.000495 -0.000109 df H 32.714618 29.077117 18.070712 0.000036 0.000159 0.000079 df H 32.566690 25.688849 18.087149 0.000215 0.000010 0.000005 df H 31.654818 27.439501 20.850556 -0.000048 -0.000058 0.000230 df H 20.240913 21.230303 24.110872 -0.000429 -0.000522 -0.000106 df H 20.348472 23.867088 21.996546 -0.000854 0.000481 -0.000724 df H 22.356166 23.816213 24.739071 0.000409 0.000040 0.000177 df H 33.528195 21.937089 19.862112 -0.000348 -0.000559 -0.000551 df H 32.906477 19.199398 21.752483 -0.000295 0.000018 -0.000298 df H 30.425301 21.451892 21.150724 -0.000010 -0.000011 -0.000739 df H 29.347975 9.071258 17.613218 0.000129 -0.000121 -0.000571 df H 27.171689 7.375705 19.589320 -0.000416 -0.000435 0.000075 df H 29.853883 8.957985 20.977930 0.000488 0.000207 0.000786 df H 27.750996 6.972650 6.593446 0.000158 -0.000136 0.000181 df H 29.307785 9.381174 4.798767 0.000216 -0.000090 -0.000214 df H 25.934036 9.504995 5.252334 -0.000376 -0.000134 0.000317 df H 32.884007 22.000521 7.141532 0.000254 0.000515 -0.000121 df H 33.815010 19.062760 5.694712 0.000197 -0.000238 -0.000496 df H 33.304525 19.217549 9.047521 0.000152 -0.000302 0.000015 df H 18.389406 12.809585 1.740303 0.000034 -0.000289 0.000056 df H 18.537776 16.157995 2.291597 0.000013 0.000446 -0.000042 df H 16.801094 14.174543 4.408702 -0.000670 -0.000075 -0.000053 df H 22.797992 3.966725 5.800354 -0.000277 -0.000017 0.000261 df H 22.568689 2.135132 8.648966 0.000153 -0.000150 -0.000083 df H 24.645395 4.810861 8.524370 -0.000148 -0.000314 0.000118 df H 19.754832 3.423806 20.675373 0.000153 0.000013 -0.000042 df H 20.616473 1.772452 17.833652 -0.000140 -0.000356 -0.000288 df H 17.832388 3.699961 17.886680 0.000160 -0.000045 0.000003 df H 22.378439 15.015997 22.064084 0.000008 0.000239 -0.000155 df H 21.205509 13.336104 24.770575 -0.000144 -0.000406 -0.000071 df H 20.084506 16.466911 24.075920 0.000058 0.000433 0.000019 df binding energy -20.8293654Ha -566.79611eV -13070.885kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.9294970Ha Electrostatic = -1.1596789Ha Exchange-correlation = 7.3465270Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3926388Ha ===================== Total DFT-D energy = -18979.0117754Ha Total Energy Binding E Time Iter Ef -18979.011775Ha -20.8293654Ha 172.0m 15 Df binding energy extrapolated to T=0K -20.8293654 Ha -566.79611 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 184 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.865937 11.187340 9.362180 2 S 7.631032 11.777946 11.376966 3 Au 8.395623 9.857123 4.633716 4 S 7.091880 10.208931 2.609169 5 Au 9.546097 12.868059 7.022263 6 Au 11.552457 14.107261 8.591072 7 Au 7.256675 13.422854 5.451886 8 Au 7.783016 8.177601 6.976481 9 Au 5.679943 9.322249 8.517374 10 Au 8.455009 5.915337 5.411015 11 Au 12.358269 11.933892 7.042509 12 Au 14.476486 10.724910 8.298037 13 Au 11.657299 14.262257 5.779371 14 Au 14.338936 10.704164 5.495137 15 Au 7.187274 11.089179 6.977667 16 S 4.664143 8.312065 10.441027 17 S 15.536374 10.152307 3.490309 18 Au 12.686043 8.976764 7.031864 19 Au 11.582498 10.363880 9.373808 20 S 12.690358 11.105680 11.403067 21 Au 10.709856 11.500927 4.671183 22 S 11.640907 12.473524 2.643604 23 Au 12.752386 6.594511 8.566057 24 S 11.309127 16.469144 4.802388 25 S 11.212763 15.367485 10.605300 26 Au 10.486025 7.003526 6.990576 27 S 14.007068 6.265661 10.580497 28 Au 12.880551 6.492922 5.748234 29 S 14.972178 5.687763 4.793841 30 S 16.580429 9.941208 9.241317 31 Au 8.397873 5.723160 8.231459 32 S 6.683472 4.275827 9.178800 33 S 7.354649 5.183908 3.400353 34 S 7.201162 14.694792 3.412211 35 Au 9.504379 8.436946 9.341423 36 S 9.569724 7.062945 11.350226 37 Au 10.978258 8.686150 4.643472 38 S 11.333162 7.352301 2.635064 39 Au 7.096526 13.517718 8.261519 40 Au 5.538771 9.293290 5.710161 41 S 3.786663 7.881586 4.789584 42 S 6.729695 15.703875 9.279551 43 Au 5.676585 6.296916 9.815482 44 Au 5.571745 6.531351 4.093394 45 Au 8.966524 15.516581 9.954688 46 Au 9.256887 15.584419 4.097688 47 Au 15.289124 8.110868 9.926775 48 Au 15.241609 7.917636 4.128953 49 Au 11.013784 5.320396 3.786341 50 S 10.682468 3.176960 4.723871 51 Au 11.074894 3.425358 7.024765 52 Au 10.507523 5.210643 10.241659 53 S 11.497964 3.270425 9.328608 54 Au 13.562156 13.220780 3.786283 55 S 15.569973 13.998371 4.751821 56 Au 15.155625 14.180247 7.054210 57 Au 13.844196 12.827148 10.277367 58 S 15.030886 14.647355 9.348945 59 Au 5.479003 11.498014 3.749115 60 S 3.770989 12.839315 4.676562 61 Au 3.776976 12.373443 6.976326 62 Au 5.579503 11.906666 10.219692 63 S 3.420251 12.035882 9.269386 64 Au 10.008041 10.015392 7.001724 65 C 3.118604 8.600042 3.234513 66 C 6.869324 3.439528 3.699594 67 C 2.880699 8.156425 10.030930 68 C 7.228041 3.497985 10.754323 69 C 2.713053 13.639059 9.809767 70 C 2.172384 12.143814 4.103671 71 C 8.072597 11.451147 1.679533 72 C 7.522375 10.191012 12.292364 73 C 5.757024 15.572742 10.836337 74 C 11.964453 17.012194 10.286054 75 C 12.289564 16.679661 3.257839 76 C 5.925986 15.994082 3.646988 77 C 12.215478 11.011478 1.697121 78 C 15.751180 15.751733 4.239837 79 C 16.764895 14.512425 9.936794 80 C 11.361572 11.995168 12.307178 81 C 16.989427 10.860114 10.782283 82 C 15.044346 4.774480 10.302218 83 C 14.683917 4.756826 3.232402 84 C 17.299489 10.549250 3.813158 85 C 9.774022 7.561874 1.688469 86 C 12.088568 2.136572 4.164972 87 C 10.455959 1.850843 9.844922 88 C 10.968091 7.764229 12.307798 89 H 2.879692 7.780935 2.543777 90 H 3.838241 9.288569 2.775630 91 H 2.201050 9.141779 3.496981 92 H 6.389890 3.313076 4.675942 93 H 7.785199 2.837147 3.650196 94 H 6.180216 3.145223 2.897353 95 H 2.415566 7.511354 10.788322 96 H 2.733071 7.731249 9.032407 97 H 2.447528 9.164011 10.079940 98 H 7.565660 2.482926 10.514034 99 H 6.369226 3.439708 11.435005 100 H 8.043449 4.064453 11.218287 101 H 2.686313 13.647343 10.906373 102 H 1.694132 13.704560 9.406677 103 H 3.312549 14.477812 9.441753 104 H 2.009717 11.137354 4.501237 105 H 2.186813 12.119798 3.007206 106 H 1.379294 12.816122 4.454200 107 H 7.422206 11.922142 0.932452 108 H 8.884208 10.908362 1.179193 109 H 8.497295 12.211731 2.341677 110 H 8.515654 9.986848 12.712075 111 H 7.225839 9.362138 11.641895 112 H 6.791882 10.312351 13.102110 113 H 5.853531 14.575518 11.281593 114 H 4.708600 15.768277 10.581486 115 H 6.112040 16.341606 11.533185 116 H 11.616182 17.436723 9.338109 117 H 13.053466 16.870718 10.258121 118 H 11.688828 17.670889 11.120990 119 H 11.698450 17.267318 2.544658 120 H 12.555514 15.708642 2.823378 121 H 13.198375 17.233929 3.522029 122 H 4.946723 15.499011 3.605478 123 H 6.023253 16.709455 2.819214 124 H 6.046755 16.505343 4.607935 125 H 12.815635 11.367881 0.850541 126 H 11.325349 10.490050 1.326853 127 H 12.805035 10.328989 2.316509 128 H 15.798012 15.787167 3.143587 129 H 16.690917 16.124816 4.669630 130 H 14.911389 16.355007 4.599994 131 H 17.311830 15.386948 9.562609 132 H 17.233550 13.593953 9.571307 133 H 16.751008 14.520359 11.033639 134 H 10.711030 11.234592 12.758924 135 H 10.767948 12.629919 11.640071 136 H 11.830373 12.602997 13.091353 137 H 17.742357 11.608607 10.510577 138 H 17.413358 10.159884 11.510918 139 H 16.100376 11.351853 11.192481 140 H 15.530280 4.800303 9.320513 141 H 14.378639 3.903055 10.366222 142 H 15.797995 4.740362 11.101043 143 H 14.685194 3.689767 3.489101 144 H 15.509012 4.964304 2.539398 145 H 13.723701 5.029827 2.779415 146 H 17.401467 11.642174 3.779136 147 H 17.894133 10.087578 3.013512 148 H 17.623996 10.169489 4.787742 149 H 9.731254 6.778540 0.920928 150 H 9.809769 8.550443 1.212661 151 H 8.890756 7.500845 2.332985 152 H 12.064178 2.099100 3.069415 153 H 11.942836 1.129863 4.576836 154 H 13.041781 2.545798 4.510902 155 H 10.453807 1.811800 10.940936 156 H 10.909768 0.937941 9.437162 157 H 9.436493 1.957935 9.465223 158 H 11.842160 7.946123 11.675810 159 H 11.221472 7.057162 13.108024 160 H 10.628263 8.713914 12.740428 ---------------------------------------------------------------------- Energy is -20.829365374 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.189 4.544 Dihedral: 7 39 9 40 -6.251 -5.496 Dihedral: 40 9 31 10 5.928 5.258 Dihedral: 10 31 23 28 -6.132 -5.341 Dihedral: 28 23 12 14 5.631 4.829 Dihedral: 14 12 6 13 -6.084 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 184 -18979.0117754 -0.0000942 0.001207 0.019651 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618870Ha -20.4364600Ha 1.44E-02 172.1m 1 Ef -18978.612310Ha -20.4299002Ha 1.12E-02 172.1m 2 Ef -18978.619894Ha -20.4374842Ha 2.48E-03 172.2m 3 Ef -18978.619204Ha -20.4367940Ha 1.23E-03 172.2m 4 Ef -18978.619090Ha -20.4366795Ha 8.21E-04 172.3m 5 Ef -18978.619054Ha -20.4366435Ha 5.68E-04 172.3m 6 Ef -18978.619052Ha -20.4366416Ha 9.11E-05 172.4m 7 Ef -18978.619072Ha -20.4366622Ha 3.76E-05 172.4m 8 Ef -18978.619076Ha -20.4366660Ha 1.87E-05 172.5m 9 Ef -18978.619077Ha -20.4366673Ha 1.05E-05 172.5m 10 Ef -18978.619079Ha -20.4366686Ha 5.19E-06 172.6m 11 Ef -18978.619080Ha -20.4366695Ha 2.44E-06 172.6m 12 Ef -18978.619080Ha -20.4366701Ha 1.05E-06 172.6m 13 Ef -18978.619080Ha -20.4366703Ha 6.29E-07 172.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16848Ha -4.585eV Energy of Lowest Unoccupied Molecular Orbital: -0.11497Ha -3.129eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.753880 21.137758 17.689633 0.000036 -0.000644 0.001089 df S 14.419786 22.250021 21.496058 -0.000037 0.000216 0.000220 df Au 15.863858 18.626880 8.756171 -0.000159 0.000079 -0.000397 df S 13.403735 19.294158 4.932991 0.000025 0.000149 0.000061 df Au 18.036799 24.314003 13.267721 -0.000098 0.000018 -0.000177 df Au 21.829944 26.656561 16.231882 0.001939 0.003939 -0.000014 df Au 13.715443 25.364331 10.298383 -0.002824 0.003011 0.000138 df Au 14.704378 15.455943 13.187206 0.000814 0.000694 -0.000210 df Au 10.730309 17.622419 16.099708 -0.004958 -0.000266 0.000264 df Au 15.978241 11.177865 10.228661 -0.001353 -0.004379 -0.000719 df Au 23.352963 22.551591 13.303104 0.000289 0.000399 0.000234 df Au 27.353524 20.274385 15.682561 -0.004593 -0.001114 0.000319 df Au 22.022625 26.951231 10.918467 -0.001638 -0.003938 -0.000143 df Au 27.096932 20.228999 10.383269 0.004977 0.000812 -0.000235 df Au 13.578245 20.956610 13.182890 0.000187 -0.000261 -0.000600 df S 8.806296 15.715758 19.729850 -0.000192 0.000119 -0.000678 df S 29.359419 19.193292 6.599199 0.000205 0.000225 0.000749 df Au 23.976495 16.958162 13.287469 -0.000779 -0.000569 0.000077 df Au 21.891108 19.586933 17.711269 0.000407 0.000135 0.000713 df S 23.977765 20.991230 21.548615 -0.000439 -0.000267 0.000199 df Au 20.234808 21.732958 8.824088 0.000305 -0.000258 -0.000231 df S 21.998522 23.568526 4.994893 -0.000299 0.000033 -0.000509 df Au 24.092571 12.459616 16.190946 0.002977 -0.003529 0.000654 df S 21.369931 31.119313 9.070041 0.000106 0.000242 0.000365 df S 21.196907 29.036961 20.039567 0.000269 0.000424 0.000288 df Au 19.815874 13.237914 13.205868 0.000427 -0.000135 0.000041 df S 26.469311 11.835398 19.991894 -0.000026 -0.000054 -0.000738 df Au 24.339999 12.266048 10.865357 -0.002987 0.004533 -0.000453 df S 28.288792 10.750367 9.049119 0.000051 -0.000119 -0.000122 df S 31.323588 18.789419 17.470236 -0.000099 -0.000142 0.000197 df Au 15.872035 10.818694 15.559760 0.001209 0.003967 0.000842 df S 12.632678 8.086238 17.357164 0.000124 -0.000166 0.000359 df S 13.904229 9.790594 6.432171 -0.000153 -0.000133 -0.000140 df S 13.600544 27.767024 6.446728 -0.000343 0.000533 -0.000083 df Au 17.962576 15.946126 17.647977 -0.000186 0.001097 -0.000136 df S 18.088360 13.349602 21.446251 0.000769 -0.000247 0.000207 df Au 20.748684 16.416447 8.775684 0.000145 0.000496 -0.000091 df S 21.413756 13.890323 4.979134 -0.000028 -0.000391 -0.000557 df Au 13.414406 25.549304 15.613426 0.002904 -0.002419 0.000522 df Au 10.465055 17.562739 10.793088 0.004702 0.000201 -0.000173 df S 7.158542 14.894987 9.041627 -0.000731 -0.000305 -0.000393 df S 12.720304 29.671849 17.544022 -0.000132 0.000268 0.000014 df Au 10.728139 11.904821 18.551107 -0.000381 -0.000416 0.000060 df Au 10.533159 12.342184 7.733040 0.000068 -0.000009 -0.000094 df Au 16.949370 29.317621 18.814640 -0.000177 -0.000149 0.000064 df Au 17.489816 29.444587 7.739638 0.000177 0.000071 -0.000195 df Au 28.885275 15.329036 18.758744 0.000147 -0.000108 -0.000163 df Au 28.799315 14.969307 7.799305 0.000207 0.000254 -0.000141 df Au 20.814708 10.050969 7.158186 0.000274 0.000468 0.000246 df S 20.192266 5.998818 8.927729 -0.000256 0.000106 -0.000138 df Au 20.928378 6.471263 13.276377 0.000169 0.000026 0.000078 df Au 19.858284 9.845442 19.353777 -0.000150 0.000232 -0.000350 df S 21.722047 6.177917 17.630538 -0.000657 0.000061 0.000460 df Au 25.628117 24.985645 7.152968 -0.000510 0.000305 0.000585 df S 29.419151 26.464318 8.979527 -0.000350 0.000042 0.000243 df Au 28.642678 26.798407 13.330683 0.000117 -0.000038 -0.000058 df Au 26.162562 24.243028 19.422374 -0.000229 -0.000331 -0.000095 df S 28.412495 27.677887 17.665445 0.000189 0.000213 -0.001191 df Au 10.354502 21.725586 7.083715 0.000529 -0.000388 0.000079 df S 7.121191 24.260094 8.832861 -0.000138 0.000030 0.000013 df Au 7.136589 23.386561 13.180485 -0.000417 0.000248 0.000200 df Au 10.543741 22.497010 19.309079 0.000281 0.000242 -0.000172 df S 6.463780 22.754447 17.516209 -0.000176 0.000401 0.000378 df Au 18.913473 18.924209 13.229699 -0.000215 0.000150 -0.000104 df C 5.900457 16.251573 6.101940 0.000443 -0.000397 0.001018 df C 12.982881 6.494960 7.003358 0.000014 0.000138 0.000230 df C 5.440703 15.414607 18.943023 0.000915 -0.000146 -0.000035 df C 13.657761 6.618605 20.336889 0.000312 -0.000069 -0.000364 df C 5.135260 25.787925 18.538488 0.000045 -0.000806 -0.000323 df C 4.100954 22.934865 7.756144 -0.000004 0.000279 0.000078 df C 15.259329 21.640289 3.175000 -0.000242 0.000225 0.000168 df C 14.215202 19.249724 23.228811 -0.000041 -0.000041 -0.000224 df C 10.886257 29.421456 20.489429 -0.000757 -0.000271 0.000178 df C 22.610377 32.147656 19.429990 -0.000532 -0.000703 -0.000056 df C 23.218020 31.513958 6.148016 0.000618 0.000143 0.000261 df C 11.197674 30.226448 6.903067 0.000664 -0.000587 -0.000100 df C 23.088730 20.803104 3.205090 0.000033 -0.000731 0.000300 df C 29.755411 29.778050 8.011981 -0.000087 -0.000856 0.000106 df C 31.690811 27.411850 18.777537 0.000098 0.000404 0.000141 df C 21.466209 22.668210 23.251190 0.000688 0.000012 -0.000541 df C 32.095371 20.520680 20.387252 0.000301 0.000844 0.000908 df C 28.429435 9.021068 19.460869 -0.000278 0.000796 0.000355 df C 27.744500 8.999658 6.095835 0.000023 0.000315 0.000163 df C 32.693069 19.938990 7.215981 -0.000679 -0.000220 -0.000050 df C 18.466168 14.290263 3.195793 0.000595 -0.000241 0.000682 df C 22.857543 4.041118 7.872986 0.000090 -0.000014 -0.000106 df C 19.745038 3.497693 18.601612 0.000212 0.000430 0.000238 df C 20.733414 14.673232 23.252231 -0.000146 -0.000132 -0.000426 df H 5.449367 14.704351 4.794637 0.000127 -0.000615 -0.000446 df H 7.260842 17.552346 5.234120 0.000309 0.000490 -0.000068 df H 4.166350 17.278029 6.594186 -0.000454 0.000517 0.000447 df H 12.073108 6.261294 8.847315 -0.000194 -0.000113 -0.000025 df H 14.714656 5.358153 6.915058 0.000229 0.000019 -0.000344 df H 11.683493 5.936394 5.485812 0.000066 0.000276 -0.000345 df H 4.557105 14.196675 20.371481 -0.000358 0.000050 0.000168 df H 5.168628 14.610304 17.056110 -0.000186 -0.000087 0.000287 df H 4.619910 17.316887 19.030373 -0.000100 -0.000067 0.000403 df H 14.290507 4.698224 19.885257 -0.000169 0.000072 -0.000095 df H 12.034376 6.513638 21.623089 0.000043 -0.000483 0.000286 df H 15.202333 7.684847 21.212196 0.000056 -0.000094 -0.000239 df H 5.085173 25.798903 20.611228 0.000414 -0.000103 0.000256 df H 3.209892 25.917517 17.776026 -0.000398 -0.000185 -0.000470 df H 6.274668 27.369440 17.845045 0.000248 0.000497 0.000020 df H 3.802799 21.033125 8.511863 -0.000448 -0.000267 -0.000079 df H 4.127325 22.886405 5.683958 0.000260 -0.000074 -0.000187 df H 2.599325 24.201602 8.419621 0.000039 0.000212 0.000328 df H 14.031187 22.526487 1.759651 -0.000109 0.000011 0.000063 df H 16.797198 20.616529 2.233503 0.000136 -0.000023 0.000123 df H 16.059541 23.080306 4.425009 0.000385 0.000060 0.000113 df H 16.092728 18.864577 24.021165 0.000252 -0.000232 0.000025 df H 13.651524 17.682986 22.001533 0.000047 -0.000309 0.000020 df H 12.837187 19.480725 24.760738 -0.000068 -0.000022 -0.000078 df H 11.068842 27.535303 21.328084 0.000033 -0.000536 -0.000247 df H 8.905056 29.794761 20.010743 0.000155 0.000244 -0.000057 df H 11.559253 30.874098 21.805896 0.000074 0.000222 -0.000175 df H 21.949349 32.945636 17.637986 -0.000346 0.000208 -0.000195 df H 24.668208 31.884091 19.374803 0.000517 0.000057 0.000064 df H 22.091568 33.395243 21.005885 0.000122 0.000193 0.000542 df H 22.098541 32.619299 4.797751 -0.000009 -0.000127 -0.000223 df H 23.722907 29.678470 5.330228 -0.000074 -0.000124 0.000284 df H 24.936157 32.562221 6.642457 0.000339 -0.000112 0.000073 df H 9.345580 29.294084 6.831545 -0.000494 -0.000020 -0.000208 df H 11.379199 31.580563 5.340468 -0.000081 0.000046 -0.000659 df H 11.433938 31.187553 8.720421 -0.000220 -0.000027 0.000157 df H 24.225741 21.476422 1.607729 -0.000472 0.000025 -0.000086 df H 21.405280 19.821971 2.504098 0.000451 0.000255 0.000064 df H 24.199638 19.513100 4.378082 -0.000063 -0.000058 -0.000066 df H 29.846489 29.844719 5.941183 -0.000032 0.000206 -0.000281 df H 31.528856 30.484921 8.824795 0.000296 0.000036 0.000280 df H 28.166748 30.914533 8.691791 -0.000414 0.000295 -0.000195 df H 32.728790 29.061268 18.069535 -0.000009 0.000196 0.000152 df H 32.570528 25.672241 18.088421 0.000270 -0.000126 0.000007 df H 31.665322 27.430044 20.850545 0.000046 0.000008 0.000334 df H 20.235190 21.232434 24.104501 -0.000361 -0.000390 -0.000022 df H 20.345986 23.869646 21.991411 -0.000762 0.000496 -0.000628 df H 22.347539 23.816197 24.735574 0.000236 -0.000100 0.000039 df H 33.518016 21.936858 19.877120 -0.000346 -0.000405 -0.000597 df H 32.895483 19.192852 21.760910 -0.000258 -0.000138 -0.000235 df H 30.415323 21.449497 21.163581 -0.000031 0.000101 -0.000712 df H 29.347814 9.067654 17.605983 0.000143 -0.000331 -0.000426 df H 27.173385 7.373012 19.580734 -0.000286 -0.000396 0.000021 df H 29.854861 8.953400 20.968672 0.000416 0.000144 0.000647 df H 27.747011 6.981966 6.575048 0.000007 -0.000039 0.000141 df H 29.303167 9.395763 4.786315 0.000336 -0.000063 -0.000256 df H 25.928402 9.512471 5.241705 -0.000357 -0.000346 0.000387 df H 32.888052 22.004089 7.153248 0.000229 0.000512 -0.000081 df H 33.817865 19.064427 5.707066 0.000180 -0.000283 -0.000461 df H 33.301025 19.219503 9.058677 0.000142 -0.000309 0.000018 df H 18.381667 12.815184 1.739611 -0.000049 -0.000291 -0.000098 df H 18.532806 16.160851 2.300250 0.000079 0.000598 -0.000232 df H 16.797995 14.170392 4.415570 -0.000805 -0.000189 0.000070 df H 22.813248 3.966636 5.803039 -0.000170 -0.000150 0.000380 df H 22.588262 2.138454 8.651579 0.000136 -0.000028 -0.000223 df H 24.656193 4.821105 8.525415 -0.000171 -0.000338 -0.000007 df H 19.739414 3.423155 20.673371 0.000137 0.000076 0.000171 df H 20.599694 1.770546 17.829464 0.000006 -0.000666 -0.000440 df H 17.818642 3.705843 17.883582 -0.000059 -0.000016 -0.000006 df H 22.383842 15.018009 22.056476 0.000031 0.000197 -0.000186 df H 21.213432 13.337860 24.764331 -0.000213 -0.000249 -0.000081 df H 20.089691 16.465517 24.072508 -0.000022 0.000179 0.000028 df binding energy -20.8294820Ha -566.79929eV -13070.958kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.9589585Ha Electrostatic = -1.1306100Ha Exchange-correlation = 7.3469760Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3928117Ha ===================== Total DFT-D energy = -18979.0118921Ha Total Energy Binding E Time Iter Ef -18979.011892Ha -20.8294820Ha 172.9m 15 Df binding energy extrapolated to T=0K -20.8294820 Ha -566.79929 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 185 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.865772 11.185620 9.360951 2 S 7.630622 11.774204 11.375224 3 Au 8.394792 9.856920 4.633566 4 S 7.092951 10.210029 2.610426 5 Au 9.544663 12.866416 7.020976 6 Au 11.551909 14.106045 8.589542 7 Au 7.257900 13.422226 5.449670 8 Au 7.781221 8.178933 6.978369 9 Au 5.678235 9.325382 8.519599 10 Au 8.455321 5.915071 5.412774 11 Au 12.357856 11.933788 7.039700 12 Au 14.474862 10.728743 8.298854 13 Au 11.653872 14.261977 5.777804 14 Au 14.339079 10.704725 5.494589 15 Au 7.185298 11.089761 6.976085 16 S 4.660091 8.316421 10.440587 17 S 15.536335 10.156653 3.492146 18 Au 12.687815 8.973873 7.031426 19 Au 11.584275 10.364959 9.372400 20 S 12.688487 11.108080 11.403036 21 Au 10.707799 11.500586 4.669506 22 S 11.641117 12.471927 2.643183 23 Au 12.749240 6.593345 8.567880 24 S 11.308481 16.467631 4.799659 25 S 11.216920 15.365698 10.604482 26 Au 10.486109 7.005203 6.988245 27 S 14.006956 6.263023 10.579255 28 Au 12.880173 6.490913 5.749699 29 S 14.969784 5.688849 4.788587 30 S 16.575729 9.942932 9.244851 31 Au 8.399119 5.725006 8.233871 32 S 6.684925 4.279053 9.185016 33 S 7.357801 5.180959 3.403758 34 S 7.197098 14.693676 3.411462 35 Au 9.505386 8.438327 9.338907 36 S 9.571948 7.064305 11.348867 37 Au 10.979731 8.687210 4.643892 38 S 11.331671 7.350442 2.634844 39 Au 7.098598 13.520109 8.262269 40 Au 5.537869 9.293801 5.711456 41 S 3.788138 7.882088 4.784623 42 S 6.731295 15.701666 9.283896 43 Au 5.677087 6.299760 9.816823 44 Au 5.573908 6.531202 4.092149 45 Au 8.969220 15.514217 9.956279 46 Au 9.255212 15.581405 4.095640 47 Au 15.285429 8.111776 9.926700 48 Au 15.239941 7.921416 4.127214 49 Au 11.014669 5.318744 3.787949 50 S 10.685287 3.174438 4.724350 51 Au 11.074821 3.424445 7.025556 52 Au 10.508551 5.209984 10.241578 53 S 11.494812 3.269213 9.329679 54 Au 13.561815 13.221834 3.785188 55 S 15.567944 14.004314 4.751761 56 Au 15.157052 14.181106 7.054294 57 Au 13.844632 12.828858 10.277878 58 S 15.035245 14.646507 9.348151 59 Au 5.479367 11.496685 3.748540 60 S 3.768372 12.837889 4.674149 61 Au 3.776520 12.375635 6.974812 62 Au 5.579508 11.904905 10.217925 63 S 3.420485 12.041135 9.269178 64 Au 10.008579 10.014260 7.000855 65 C 3.122387 8.599962 3.229008 66 C 6.870245 3.436985 3.706017 67 C 2.879096 8.157059 10.024216 68 C 7.227376 3.502415 10.761818 69 C 2.717462 13.646382 9.810145 70 C 2.170131 12.136608 4.104375 71 C 8.074889 11.451548 1.680137 72 C 7.522361 10.186515 12.292157 73 C 5.760759 15.569164 10.842539 74 C 11.964896 17.011807 10.281908 75 C 12.286447 16.676469 3.253390 76 C 5.925554 15.995148 3.652946 77 C 12.218030 11.008529 1.696061 78 C 15.745885 15.757865 4.239758 79 C 16.770055 14.505726 9.936644 80 C 11.359429 11.995500 12.304000 81 C 16.984139 10.859076 10.788469 82 C 15.044209 4.773744 10.298248 83 C 14.681757 4.762414 3.225777 84 C 17.300427 10.551259 3.818532 85 C 9.771875 7.562082 1.691141 86 C 12.095691 2.138467 4.166205 87 C 10.448624 1.850899 9.843549 88 C 10.971650 7.764740 12.304551 89 H 2.883681 7.781208 2.537213 90 H 3.842272 9.288302 2.769777 91 H 2.204738 9.143139 3.489493 92 H 6.388814 3.313334 4.681798 93 H 7.786661 2.835412 3.659291 94 H 6.182638 3.141405 2.902966 95 H 2.411516 7.512557 10.780123 96 H 2.735120 7.731440 9.025705 97 H 2.444751 9.163702 10.070440 98 H 7.562211 2.486193 10.522825 99 H 6.368318 3.446869 11.442446 100 H 8.044728 4.066646 11.225011 101 H 2.690958 13.652192 10.906992 102 H 1.698602 13.714959 9.406668 103 H 3.320411 14.483284 9.443191 104 H 2.012355 11.130250 4.504284 105 H 2.184087 12.110964 3.007821 106 H 1.375504 12.806936 4.455471 107 H 7.424985 11.920504 0.931167 108 H 8.888694 10.909797 1.181919 109 H 8.498343 12.213572 2.341614 110 H 8.515905 9.982704 12.711453 111 H 7.224076 9.357433 11.642710 112 H 6.793147 10.308756 13.102818 113 H 5.857379 14.571055 11.286336 114 H 4.712353 15.766709 10.589229 115 H 6.116893 16.337869 11.539183 116 H 11.615095 17.434080 9.333620 117 H 13.053853 16.872334 10.252704 118 H 11.690354 17.672002 11.115836 119 H 11.694044 17.261389 2.538860 120 H 12.553622 15.705170 2.820635 121 H 13.195646 17.231185 3.515037 122 H 4.945468 15.501762 3.615098 123 H 6.021613 16.711714 2.826054 124 H 6.050579 16.503742 4.614648 125 H 12.819710 11.364833 0.850774 126 H 11.327186 10.489335 1.325111 127 H 12.805897 10.325888 2.316781 128 H 15.794082 15.793145 3.143939 129 H 16.684352 16.131925 4.669880 130 H 14.905201 16.359266 4.599498 131 H 17.319330 15.378561 9.561986 132 H 17.235581 13.585165 9.571980 133 H 16.756567 14.515354 11.033633 134 H 10.708001 11.235720 12.755552 135 H 10.766632 12.631273 11.637354 136 H 11.825809 12.602989 13.089502 137 H 17.736970 11.608485 10.518519 138 H 17.407540 10.156420 11.515378 139 H 16.095096 11.350585 11.199285 140 H 15.530194 4.798396 9.316685 141 H 14.379536 3.901630 10.361678 142 H 15.798512 4.737935 11.096143 143 H 14.683086 3.694697 3.479366 144 H 15.506568 4.972024 2.532809 145 H 13.720719 5.033783 2.773791 146 H 17.403608 11.644063 3.785336 147 H 17.895644 10.088460 3.020049 148 H 17.622144 10.170523 4.793645 149 H 9.727159 6.781503 0.920562 150 H 9.807139 8.551954 1.217240 151 H 8.889116 7.498649 2.336619 152 H 12.072251 2.099053 3.070836 153 H 11.953193 1.131621 4.578219 154 H 13.047495 2.551219 4.511455 155 H 10.445648 1.811456 10.939877 156 H 10.900889 0.936933 9.434946 157 H 9.429219 1.961048 9.463584 158 H 11.845019 7.947188 11.671784 159 H 11.225665 7.058091 13.104719 160 H 10.631006 8.713176 12.738623 ---------------------------------------------------------------------- Energy is -20.829482007 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.272 4.544 Dihedral: 7 39 9 40 -6.216 -5.496 Dihedral: 40 9 31 10 5.906 5.258 Dihedral: 10 31 23 28 -6.120 -5.341 Dihedral: 28 23 12 14 5.628 4.829 Dihedral: 14 12 6 13 -6.067 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 185 -18979.0118921 -0.0001166 0.001191 0.022348 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618834Ha -20.4364244Ha 1.44E-02 173.0m 1 Ef -18978.612299Ha -20.4298892Ha 1.12E-02 173.1m 2 Ef -18978.619867Ha -20.4374574Ha 2.48E-03 173.1m 3 Ef -18978.619184Ha -20.4367741Ha 1.22E-03 173.2m 4 Ef -18978.619070Ha -20.4366602Ha 8.13E-04 173.2m 5 Ef -18978.619036Ha -20.4366260Ha 5.66E-04 173.3m 6 Ef -18978.619035Ha -20.4366250Ha 9.12E-05 173.3m 7 Ef -18978.619056Ha -20.4366456Ha 3.76E-05 173.4m 8 Ef -18978.619059Ha -20.4366493Ha 1.87E-05 173.4m 9 Ef -18978.619061Ha -20.4366506Ha 1.05E-05 173.5m 10 Ef -18978.619062Ha -20.4366518Ha 5.47E-06 173.5m 11 Ef -18978.619063Ha -20.4366527Ha 2.51E-06 173.5m 12 Ef -18978.619063Ha -20.4366533Ha 1.09E-06 173.6m 13 Ef -18978.619064Ha -20.4366535Ha 6.49E-07 173.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16845Ha -4.584eV Energy of Lowest Unoccupied Molecular Orbital: -0.11499Ha -3.129eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.754148 21.134577 17.685513 0.000043 -0.000665 0.001047 df S 14.419570 22.242995 21.491292 0.000010 0.000536 -0.000115 df Au 15.861881 18.625855 8.756890 -0.000274 0.000155 -0.000524 df S 13.405255 19.294524 4.935431 -0.000165 0.000159 0.000463 df Au 18.034610 24.309695 13.266007 -0.000178 -0.000029 -0.000193 df Au 21.829308 26.654963 16.228161 0.001876 0.004023 0.000105 df Au 13.718113 25.364403 10.294341 -0.002735 0.003129 -0.000191 df Au 14.699554 15.458156 13.190508 0.000762 0.000761 -0.000134 df Au 10.728361 17.627725 16.104411 -0.005041 -0.000284 0.000523 df Au 15.978159 11.177977 10.233200 -0.001366 -0.004374 -0.000801 df Au 23.351455 22.550314 13.296242 0.000365 0.000320 0.000171 df Au 27.350407 20.281917 15.684132 -0.004505 -0.001013 0.000498 df Au 22.014575 26.950782 10.914703 -0.001749 -0.003817 -0.000138 df Au 27.097503 20.227910 10.382513 0.005105 0.000729 -0.000533 df Au 13.573945 20.959022 13.181028 0.000093 -0.000393 -0.000751 df S 8.798013 15.723039 19.730195 -0.000262 0.000639 -0.000586 df S 29.361331 19.202524 6.600836 -0.000401 0.000241 0.000843 df Au 23.980136 16.953662 13.286696 -0.000857 -0.000789 -0.000005 df Au 21.893833 19.588184 17.707222 0.000441 0.000134 0.000655 df S 23.974630 20.994636 21.547915 -0.000744 -0.000035 0.000426 df Au 20.230065 21.731852 8.821159 0.000214 -0.000221 -0.000288 df S 21.999190 23.566519 4.996679 -0.000607 0.000401 0.000006 df Au 24.086298 12.457704 16.195080 0.002923 -0.003527 0.000742 df S 21.367978 31.116932 9.063958 0.000380 0.000207 0.000477 df S 21.205914 29.034099 20.036727 0.000368 -0.000058 0.000301 df Au 19.815605 13.240122 13.201341 0.000448 -0.000021 -0.000193 df S 26.469181 11.828899 19.991720 -0.000020 -0.000224 -0.000671 df Au 24.340673 12.260892 10.869035 -0.003028 0.004561 -0.000312 df S 28.285510 10.753879 9.039253 -0.000037 -0.000494 -0.000220 df S 31.314627 18.791900 17.477257 -0.000223 -0.000259 0.000108 df Au 15.873348 10.822873 15.563971 0.001206 0.003992 0.000830 df S 12.634597 8.091901 17.367202 0.000024 -0.000025 0.000356 df S 13.910799 9.783249 6.439045 0.000301 0.000014 -0.000019 df S 13.592159 27.765154 6.445386 -0.000368 0.000144 0.000003 df Au 17.965156 15.946177 17.642805 -0.000211 0.001178 -0.000315 df S 18.090472 13.351914 21.442848 0.000424 -0.000082 0.000163 df Au 20.750242 16.416762 8.777194 0.000191 0.000560 0.000173 df S 21.411725 13.887778 4.979939 -0.000052 -0.000309 -0.000620 df Au 13.419072 25.554642 15.614562 0.002947 -0.002105 0.000725 df Au 10.461901 17.564044 10.795994 0.004811 0.000267 -0.000112 df S 7.162394 14.895126 9.032346 -0.000632 -0.000315 -0.000255 df S 12.724188 29.669395 17.552713 -0.000162 0.000032 -0.000179 df Au 10.728432 11.910401 18.552104 -0.000147 -0.000901 -0.000188 df Au 10.537262 12.340192 7.730379 -0.000104 0.000099 -0.000057 df Au 16.955579 29.315135 18.817789 -0.000202 -0.000082 0.000035 df Au 17.485628 29.440048 7.735400 0.000132 0.000065 -0.000228 df Au 28.878402 15.329357 18.759607 0.000218 0.000136 -0.000222 df Au 28.797285 14.977336 7.795764 0.000227 0.000494 -0.000206 df Au 20.816505 10.047079 7.161160 0.000395 0.000272 0.000373 df S 20.197617 5.994019 8.928904 -0.000403 0.000100 0.000006 df Au 20.927963 6.469632 13.277881 0.000125 0.000062 0.000152 df Au 19.860443 9.843277 19.353750 0.000093 -0.000029 -0.000479 df S 21.717116 6.174535 17.631989 -0.000560 0.000474 0.000411 df Au 25.628454 24.986579 7.151856 -0.000571 0.000210 0.000415 df S 29.416507 26.474783 8.979826 -0.000297 0.000161 0.000430 df Au 28.644607 26.799430 13.331548 0.000132 -0.000126 0.000014 df Au 26.164254 24.245433 19.423285 -0.000098 -0.000294 -0.000184 df S 28.419280 27.675777 17.666118 -0.000147 0.000260 -0.001394 df Au 10.354476 21.723032 7.083605 0.000684 -0.000628 0.000027 df S 7.117781 24.257695 8.829472 0.000002 0.000213 0.000075 df Au 7.136680 23.389218 13.177977 -0.000401 0.000195 0.000049 df Au 10.543686 22.493504 19.304620 0.000194 0.000134 -0.000269 df S 6.463955 22.763252 17.515801 0.000058 0.000220 0.000495 df Au 18.914612 18.921170 13.227720 -0.000175 0.000042 -0.000042 df C 5.908200 16.250952 6.089836 0.000380 -0.000405 0.000952 df C 12.985407 6.487890 7.015377 -0.000041 -0.000197 0.000140 df C 5.435766 15.416423 18.929260 0.000572 -0.000140 0.000082 df C 13.656112 6.629129 20.351368 0.000166 -0.000025 -0.000229 df C 5.144062 25.802676 18.538898 -0.000091 -0.000171 -0.000214 df C 4.098179 22.921193 7.759176 -0.000345 0.000053 0.000008 df C 15.261677 21.640977 3.176097 -0.000114 0.000117 0.000063 df C 14.214476 19.241403 23.227202 -0.000004 -0.000391 0.000020 df C 10.894901 29.415044 20.501168 -0.000521 -0.000221 0.000190 df C 22.613284 32.148851 19.421958 -0.000309 -0.000243 0.000013 df C 23.211196 31.507467 6.139162 0.000317 0.000154 0.000321 df C 11.194285 30.229373 6.914900 0.000305 -0.000262 -0.000231 df C 23.093331 20.799233 3.204498 0.000308 -0.000982 -0.000313 df C 29.744732 29.789829 8.012194 -0.000059 -0.000133 0.000006 df C 31.699385 27.398900 18.776151 0.000383 0.000151 0.000159 df C 21.462580 22.670290 23.245295 0.000643 -0.000283 -0.000724 df C 32.084446 20.516796 20.398503 0.000147 0.000509 0.000586 df C 28.428850 9.017179 19.453058 -0.000286 0.000827 0.000290 df C 27.740167 9.012041 6.082704 0.000099 0.000445 0.000338 df C 32.697574 19.944241 7.226751 -0.000023 0.000010 -0.000083 df C 18.462013 14.289281 3.200033 0.000517 -0.000136 0.000583 df C 22.870567 4.045025 7.875809 0.000118 0.000001 -0.000037 df C 19.729961 3.497598 18.598558 0.000088 0.000181 0.000104 df C 20.740451 14.673529 23.244999 0.000097 -0.000038 -0.000325 df H 5.460346 14.705152 4.780272 0.000145 -0.000442 -0.000486 df H 7.268487 17.552380 5.224095 0.000124 0.000374 -0.000048 df H 4.173264 17.277131 6.578155 -0.000335 0.000499 0.000358 df H 12.070822 6.260022 8.857786 -0.000235 -0.000104 -0.000016 df H 14.718227 5.352727 6.934722 0.000201 0.000171 -0.000334 df H 11.689648 5.925150 5.496464 0.000038 0.000229 -0.000292 df H 4.547423 14.200854 20.355526 -0.000237 0.000186 -0.000054 df H 5.172262 14.609282 17.042803 -0.000210 0.000019 0.000415 df H 4.614686 17.317667 19.008024 0.000136 -0.000381 0.000332 df H 14.284497 4.706281 19.903689 -0.000104 0.000079 -0.000088 df H 12.032876 6.531193 21.637800 0.000092 -0.000483 0.000251 df H 15.204669 7.691778 21.224180 0.000117 -0.000203 -0.000214 df H 5.095681 25.810083 20.611568 0.000404 -0.000248 0.000243 df H 3.218579 25.937219 17.777785 -0.000429 -0.000221 -0.000442 df H 6.289725 27.378392 17.844164 0.000273 0.000291 -0.000006 df H 3.809562 21.020739 8.521111 -0.000332 -0.000201 -0.000041 df H 4.123381 22.868355 5.687130 0.000310 -0.000038 -0.000186 df H 2.593982 24.185334 8.421920 0.000026 0.000260 0.000331 df H 14.034299 22.523155 1.757236 -0.000125 0.000044 -0.000019 df H 16.804505 20.621251 2.238642 0.000197 0.000163 0.000138 df H 16.056967 23.084495 4.425299 0.000440 0.000070 0.000083 df H 16.091769 18.856406 24.019171 0.000105 -0.000187 0.000085 df H 13.648051 17.674837 22.001068 -0.000018 -0.000310 0.000035 df H 12.838740 19.473948 24.760541 0.000068 -0.000110 -0.000093 df H 11.076524 27.527175 21.336690 -0.000020 -0.000608 -0.000204 df H 8.912890 29.790500 20.026143 0.000051 0.000281 -0.000044 df H 11.568724 30.865649 21.819467 -0.000041 0.000232 -0.000144 df H 21.947885 32.943411 17.630733 -0.000250 0.000145 -0.000008 df H 24.670099 31.888240 19.362158 0.000088 0.000112 0.000053 df H 22.096802 33.397648 20.996435 0.000256 0.000094 0.000267 df H 22.089977 32.607318 4.786151 0.000054 -0.000186 -0.000243 df H 23.720240 29.671871 5.325060 0.000030 0.000067 0.000318 df H 24.929902 32.557159 6.628462 0.000399 -0.000276 0.000022 df H 9.341971 29.298487 6.853168 -0.000250 -0.000027 -0.000073 df H 11.371913 31.584598 5.353467 -0.000010 -0.000018 -0.000535 df H 11.441745 31.186642 8.732226 -0.000236 -0.000132 0.000082 df H 24.235952 21.472197 1.611363 -0.000397 -0.000037 -0.000010 df H 21.408250 19.822207 2.501146 0.000290 0.000270 0.000156 df H 24.199243 19.507473 4.381017 0.000041 -0.000149 0.000037 df H 29.836687 29.854895 5.942626 0.000056 0.000135 0.000125 df H 31.515785 30.498738 8.823785 -0.000211 -0.000219 -0.000006 df H 28.154589 30.920753 8.692966 -0.000013 -0.000066 -0.000313 df H 32.740782 29.046248 18.068357 -0.000044 0.000235 0.000244 df H 32.573162 25.656849 18.086142 0.000247 -0.000121 0.000021 df H 31.675806 27.418995 20.849166 0.000097 0.000114 0.000334 df H 20.228269 21.238144 24.097183 -0.000134 -0.000029 -0.000048 df H 20.347677 23.874494 21.985488 -0.000456 0.000346 -0.000376 df H 22.340487 23.816780 24.731729 0.000023 -0.000268 -0.000180 df H 33.508311 21.935405 19.894741 -0.000195 -0.000084 -0.000577 df H 32.882899 19.185816 21.771209 -0.000180 -0.000260 -0.000033 df H 30.405536 21.447055 21.177724 -0.000117 0.000330 -0.000525 df H 29.345704 9.061693 17.598591 0.000074 -0.000549 -0.000007 df H 27.175290 7.368714 19.573788 0.000044 -0.000121 -0.000008 df H 29.856192 8.946611 20.957174 0.000130 0.000087 0.000273 df H 27.744760 6.993035 6.555224 -0.000107 0.000078 0.000110 df H 29.296384 9.414301 4.772054 0.000331 -0.000022 -0.000273 df H 25.922192 9.522029 5.231308 -0.000298 -0.000510 0.000397 df H 32.893747 22.008589 7.168093 0.000184 0.000282 -0.000034 df H 33.823383 19.069807 5.719627 0.000032 -0.000226 -0.000264 df H 33.299357 19.220910 9.069571 0.000107 -0.000274 -0.000070 df H 18.375775 12.819971 1.738199 -0.000133 -0.000189 -0.000155 df H 18.525543 16.162343 2.310479 0.000115 0.000460 -0.000242 df H 16.796775 14.162755 4.422874 -0.000694 -0.000261 0.000116 df H 22.827196 3.965353 5.805909 -0.000057 -0.000272 0.000372 df H 22.607877 2.142567 8.656559 0.000061 0.000027 -0.000319 df H 24.666728 4.833481 8.525217 -0.000109 -0.000265 -0.000123 df H 19.724897 3.420941 20.670577 0.000138 0.000091 0.000269 df H 20.580431 1.768991 17.824469 0.000104 -0.000741 -0.000421 df H 17.803459 3.714531 17.882222 -0.000233 0.000068 0.000049 df H 22.388536 15.019565 22.046494 0.000062 0.000155 -0.000195 df H 21.223206 13.338635 24.755920 -0.000253 -0.000027 -0.000133 df H 20.096059 16.463044 24.068685 -0.000048 -0.000169 -0.000006 df binding energy -20.8296097Ha -566.80276eV -13071.038kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.9890100Ha Electrostatic = -1.1012797Ha Exchange-correlation = 7.3477138Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3929562Ha ===================== Total DFT-D energy = -18979.0120197Ha Total Energy Binding E Time Iter Ef -18979.012020Ha -20.8296097Ha 173.9m 15 Df binding energy extrapolated to T=0K -20.8296097 Ha -566.80276 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 186 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.865914 11.183937 9.358770 2 S 7.630508 11.770486 11.372702 3 Au 8.393746 9.856378 4.633947 4 S 7.093755 10.210222 2.611718 5 Au 9.543505 12.864137 7.020069 6 Au 11.551572 14.105199 8.587573 7 Au 7.259313 13.422264 5.447531 8 Au 7.778669 8.180104 6.980116 9 Au 5.677204 9.328191 8.522087 10 Au 8.455277 5.915131 5.415176 11 Au 12.357058 11.933112 7.036068 12 Au 14.473212 10.732728 8.299685 13 Au 11.649611 14.261740 5.775812 14 Au 14.339381 10.704149 5.494189 15 Au 7.183022 11.091037 6.975099 16 S 4.655708 8.320274 10.440770 17 S 15.537347 10.161538 3.493012 18 Au 12.689741 8.971491 7.031017 19 Au 11.585718 10.365620 9.370258 20 S 12.686828 11.109883 11.402666 21 Au 10.705289 11.500001 4.667956 22 S 11.641470 12.470865 2.644129 23 Au 12.745920 6.592333 8.570067 24 S 11.307447 16.466371 4.796440 25 S 11.221686 15.364183 10.602979 26 Au 10.485967 7.006371 6.985849 27 S 14.006888 6.259584 10.579163 28 Au 12.880530 6.488185 5.751646 29 S 14.968047 5.690708 4.783367 30 S 16.570987 9.944245 9.248566 31 Au 8.399814 5.727218 8.236099 32 S 6.685941 4.282050 9.190327 33 S 7.361278 5.177073 3.407396 34 S 7.192661 14.692687 3.410751 35 Au 9.506751 8.438353 9.336170 36 S 9.573066 7.065529 11.347066 37 Au 10.980555 8.687376 4.644691 38 S 11.330597 7.349096 2.635270 39 Au 7.101067 13.522934 8.262870 40 Au 5.536200 9.294492 5.712994 41 S 3.790176 7.882161 4.779711 42 S 6.733350 15.700368 9.288496 43 Au 5.677242 6.302713 9.817351 44 Au 5.576079 6.530149 4.090740 45 Au 8.972506 15.512901 9.957945 46 Au 9.252996 15.579003 4.093398 47 Au 15.281792 8.111946 9.927157 48 Au 15.238867 7.925665 4.125341 49 Au 11.015620 5.316685 3.789522 50 S 10.688118 3.171898 4.724973 51 Au 11.074601 3.423582 7.026352 52 Au 10.509694 5.208838 10.241563 53 S 11.492203 3.267423 9.330447 54 Au 13.561994 13.222328 3.784599 55 S 15.566545 14.009852 4.751919 56 Au 15.158073 14.181648 7.054752 57 Au 13.845527 12.830131 10.278360 58 S 15.038835 14.645391 9.348507 59 Au 5.479353 11.495333 3.748482 60 S 3.766568 12.836619 4.672356 61 Au 3.776568 12.377041 6.973485 62 Au 5.579478 11.903050 10.215565 63 S 3.420577 12.045794 9.268963 64 Au 10.009182 10.012652 6.999808 65 C 3.126485 8.599633 3.222602 66 C 6.871582 3.433243 3.712377 67 C 2.876484 8.158020 10.016933 68 C 7.226503 3.507984 10.769480 69 C 2.722120 13.654188 9.810362 70 C 2.168663 12.129373 4.105979 71 C 8.076132 11.451912 1.680718 72 C 7.521977 10.182112 12.291306 73 C 5.765333 15.565771 10.848751 74 C 11.966434 17.012440 10.277657 75 C 12.282836 16.673034 3.248704 76 C 5.923760 15.996695 3.659208 77 C 12.220464 11.006480 1.695747 78 C 15.740234 15.764099 4.239870 79 C 16.774592 14.498874 9.935911 80 C 11.357508 11.996601 12.300880 81 C 16.978358 10.857021 10.794423 82 C 15.043899 4.771686 10.294115 83 C 14.679464 4.768967 3.218828 84 C 17.302811 10.554038 3.824232 85 C 9.769677 7.561562 1.693384 86 C 12.102583 2.140535 4.167699 87 C 10.440646 1.850849 9.841933 88 C 10.975374 7.764897 12.300724 89 H 2.889491 7.781631 2.529611 90 H 3.846318 9.288320 2.764472 91 H 2.208396 9.142664 3.481010 92 H 6.387604 3.312661 4.687338 93 H 7.788551 2.832541 3.669697 94 H 6.185896 3.135455 2.908603 95 H 2.406393 7.514768 10.771680 96 H 2.737043 7.730899 9.018663 97 H 2.441987 9.164115 10.058613 98 H 7.559030 2.490457 10.532578 99 H 6.367524 3.456159 11.450231 100 H 8.045964 4.070314 11.231352 101 H 2.696518 13.658108 10.907172 102 H 1.703198 13.725385 9.407598 103 H 3.328379 14.488021 9.442725 104 H 2.015934 11.123696 4.509178 105 H 2.182000 12.101412 3.009500 106 H 1.372676 12.798328 4.456688 107 H 7.426631 11.918740 0.929889 108 H 8.892561 10.912296 1.184638 109 H 8.496981 12.215789 2.341768 110 H 8.515398 9.978381 12.710398 111 H 7.222238 9.353121 11.642464 112 H 6.793968 10.305170 13.102714 113 H 5.861444 14.566754 11.290890 114 H 4.716498 15.764454 10.597379 115 H 6.121905 16.333398 11.546365 116 H 11.614321 17.432902 9.329782 117 H 13.054854 16.874530 10.246013 118 H 11.693124 17.673274 11.110835 119 H 11.689512 17.255050 2.532722 120 H 12.552210 15.701678 2.817901 121 H 13.192336 17.228507 3.507631 122 H 4.943558 15.504092 3.626541 123 H 6.017757 16.713850 2.832932 124 H 6.054711 16.503260 4.620895 125 H 12.825113 11.362597 0.852697 126 H 11.328758 10.489460 1.323549 127 H 12.805688 10.322910 2.318334 128 H 15.788895 15.798530 3.144702 129 H 16.677435 16.139237 4.669346 130 H 14.898767 16.362558 4.600119 131 H 17.325676 15.370612 9.561363 132 H 17.236975 13.577020 9.570774 133 H 16.762115 14.509507 11.032904 134 H 10.704339 11.238742 12.751680 135 H 10.767527 12.633838 11.634219 136 H 11.822077 12.603297 13.087467 137 H 17.731835 11.607716 10.527843 138 H 17.400881 10.152697 11.520827 139 H 16.089917 11.349293 11.206769 140 H 15.529078 4.795241 9.312773 141 H 14.380544 3.899356 10.358003 142 H 15.799216 4.734342 11.090059 143 H 14.681895 3.700555 3.468875 144 H 15.502979 4.981834 2.525262 145 H 13.717433 5.038841 2.768289 146 H 17.406621 11.646444 3.793192 147 H 17.898564 10.091307 3.026696 148 H 17.621261 10.171267 4.799410 149 H 9.724042 6.784037 0.919815 150 H 9.803295 8.552744 1.222653 151 H 8.888471 7.494607 2.340484 152 H 12.079632 2.098374 3.072355 153 H 11.963573 1.133798 4.580854 154 H 13.053070 2.557768 4.511351 155 H 10.437966 1.810284 10.938398 156 H 10.890695 0.936110 9.432303 157 H 9.421185 1.965645 9.462864 158 H 11.847503 7.948011 11.666502 159 H 11.230837 7.058502 13.100269 160 H 10.634377 8.711868 12.736600 ---------------------------------------------------------------------- Energy is -20.829609663 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.345 4.544 Dihedral: 7 39 9 40 -6.207 -5.496 Dihedral: 40 9 31 10 5.904 5.258 Dihedral: 10 31 23 28 -6.129 -5.341 Dihedral: 28 23 12 14 5.637 4.829 Dihedral: 14 12 6 13 -6.045 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 186 -18979.0120197 -0.0001277 0.001394 0.024478 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618843Ha -20.4364325Ha 1.44E-02 174.0m 1 Ef -18978.612312Ha -20.4299023Ha 1.12E-02 174.0m 2 Ef -18978.619876Ha -20.4374658Ha 2.48E-03 174.1m 3 Ef -18978.619193Ha -20.4367830Ha 1.21E-03 174.1m 4 Ef -18978.619079Ha -20.4366693Ha 8.09E-04 174.2m 5 Ef -18978.619046Ha -20.4366359Ha 5.66E-04 174.2m 6 Ef -18978.619045Ha -20.4366350Ha 9.11E-05 174.3m 7 Ef -18978.619065Ha -20.4366554Ha 3.77E-05 174.3m 8 Ef -18978.619069Ha -20.4366592Ha 1.87E-05 174.3m 9 Ef -18978.619071Ha -20.4366605Ha 1.05E-05 174.4m 10 Ef -18978.619072Ha -20.4366616Ha 5.82E-06 174.4m 11 Ef -18978.619073Ha -20.4366626Ha 2.57E-06 174.5m 12 Ef -18978.619073Ha -20.4366632Ha 1.12E-06 174.5m 13 Ef -18978.619073Ha -20.4366633Ha 6.68E-07 174.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16842Ha -4.583eV Energy of Lowest Unoccupied Molecular Orbital: -0.11502Ha -3.130eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.754163 21.131715 17.680174 0.000047 -0.000611 0.000899 df S 14.419557 22.235174 21.486652 0.000061 0.000647 -0.000312 df Au 15.860386 18.625110 8.758357 -0.000279 0.000198 -0.000594 df S 13.407030 19.294407 4.937107 -0.000195 0.000102 0.000665 df Au 18.033216 24.305143 13.265012 -0.000223 -0.000117 -0.000166 df Au 21.828975 26.654125 16.224034 0.001795 0.004120 0.000248 df Au 13.720590 25.365399 10.291332 -0.002669 0.003232 -0.000462 df Au 14.694061 15.459408 13.193401 0.000676 0.000728 -0.000064 df Au 10.727763 17.632268 16.107811 -0.005010 -0.000252 0.000598 df Au 15.977962 11.178356 10.238734 -0.001322 -0.004280 -0.000707 df Au 23.349239 22.548384 13.288944 0.000404 0.000164 0.000060 df Au 27.347327 20.289126 15.685698 -0.004476 -0.000935 0.000608 df Au 22.006869 26.950006 10.910388 -0.001848 -0.003741 -0.000131 df Au 27.097886 20.226177 10.382878 0.005088 0.000673 -0.000573 df Au 13.569668 20.962333 13.180263 0.000047 -0.000342 -0.000738 df S 8.789537 15.728637 19.730540 -0.000174 0.000880 -0.000391 df S 29.365469 19.212074 6.601292 -0.000815 0.000261 0.000756 df Au 23.984189 16.950836 13.286128 -0.000854 -0.000758 -0.000029 df Au 21.895253 19.589514 17.702429 0.000433 0.000119 0.000515 df S 23.971813 20.997759 21.546287 -0.000790 0.000094 0.000474 df Au 20.225875 21.730538 8.818482 0.000151 -0.000178 -0.000321 df S 22.000887 23.564363 4.999125 -0.000746 0.000584 0.000408 df Au 24.080486 12.455618 16.198459 0.002833 -0.003544 0.000753 df S 21.365333 31.114623 9.056678 0.000576 0.000210 0.000486 df S 21.214971 29.032583 20.032794 0.000358 -0.000523 0.000270 df Au 19.814961 13.241354 13.197593 0.000311 0.000041 -0.000361 df S 26.469227 11.821670 19.992571 -0.000018 -0.000256 -0.000483 df Au 24.342127 12.254883 10.872405 -0.002957 0.004473 -0.000276 df S 28.283185 10.759046 9.029417 -0.000076 -0.000637 -0.000205 df S 31.306107 18.793922 17.484606 -0.000257 -0.000274 0.000099 df Au 15.874202 10.826702 15.567697 0.001225 0.004061 0.000736 df S 12.636175 8.097088 17.376144 -0.000067 0.000049 0.000236 df S 13.916674 9.774698 6.446064 0.000608 0.000119 0.000095 df S 13.583706 27.764202 6.444690 -0.000251 -0.000288 0.000071 df Au 17.968706 15.944195 17.638490 -0.000179 0.001094 -0.000358 df S 18.092146 13.353952 21.439301 0.000000 0.000104 -0.000026 df Au 20.750116 16.415781 8.778361 0.000193 0.000567 0.000309 df S 21.409460 13.886056 4.981770 0.000018 -0.000139 -0.000502 df Au 13.423241 25.558567 15.615484 0.003003 -0.002025 0.000785 df Au 10.457636 17.565589 10.798264 0.004776 0.000257 -0.000112 df S 7.167121 14.894931 9.023177 -0.000411 -0.000354 0.000045 df S 12.728581 29.667820 17.562092 -0.000236 -0.000083 -0.000248 df Au 10.727960 11.916697 18.552465 0.000001 -0.001122 -0.000344 df Au 10.541514 12.336905 7.727831 -0.000230 0.000183 -0.000036 df Au 16.962371 29.313744 18.820820 -0.000162 -0.000030 0.000028 df Au 17.480862 29.436478 7.731404 0.000104 0.000063 -0.000235 df Au 28.871868 15.328198 18.760958 0.000241 0.000294 -0.000249 df Au 28.796010 14.985495 7.792359 0.000200 0.000541 -0.000209 df Au 20.817751 10.042941 7.163577 0.000471 0.000034 0.000477 df S 20.203573 5.989316 8.929899 -0.000394 0.000051 0.000109 df Au 20.927555 6.467689 13.279153 0.000069 0.000096 0.000209 df Au 19.862593 9.840690 19.354209 0.000269 -0.000192 -0.000524 df S 21.712897 6.169529 17.632996 -0.000386 0.000707 0.000289 df Au 25.629717 24.986730 7.151087 -0.000639 0.000121 0.000244 df S 29.414628 26.484344 8.979695 -0.000249 0.000232 0.000472 df Au 28.646183 26.800413 13.332593 0.000157 -0.000218 0.000002 df Au 26.166255 24.247552 19.424180 0.000057 -0.000194 -0.000321 df S 28.425778 27.673102 17.669059 -0.000311 0.000207 -0.001217 df Au 10.353705 21.721456 7.084024 0.000608 -0.000662 0.000097 df S 7.115045 24.254954 8.826935 0.000122 0.000260 0.000090 df Au 7.137428 23.391089 13.176100 -0.000384 0.000130 -0.000063 df Au 10.543451 22.490044 19.300408 0.000101 0.000057 -0.000360 df S 6.463802 22.771490 17.515237 0.000263 0.000018 0.000490 df Au 18.915896 18.918000 13.225643 -0.000074 0.000027 0.000011 df C 5.916331 16.250377 6.076701 0.000118 -0.000247 0.000484 df C 12.988444 6.479773 7.026917 -0.000082 -0.000386 -0.000030 df C 5.429417 15.418658 18.914938 0.000079 -0.000123 0.000210 df C 13.654489 6.640604 20.365866 -0.000045 0.000024 -0.000011 df C 5.153373 25.817349 18.538981 -0.000220 0.000538 -0.000033 df C 4.096782 22.907781 7.763355 -0.000543 -0.000164 -0.000041 df C 15.263064 21.642005 3.177212 0.000030 0.000048 -0.000003 df C 14.213438 19.233421 23.224681 0.000056 -0.000586 0.000181 df C 10.904334 29.408856 20.512782 -0.000085 -0.000158 0.000138 df C 22.617515 32.151238 19.413964 -0.000009 0.000281 0.000096 df C 23.204405 31.500580 6.129789 -0.000054 0.000114 0.000330 df C 11.189189 30.232835 6.926872 -0.000214 0.000173 -0.000322 df C 23.097230 20.796488 3.205312 0.000454 -0.000840 -0.000685 df C 29.733556 29.801004 8.012755 -0.000052 0.000511 -0.000080 df C 31.706893 27.386227 18.774031 0.000487 -0.000118 0.000127 df C 21.458485 22.673935 23.240054 0.000219 -0.000341 -0.000703 df C 32.073028 20.511996 20.409221 -0.000123 -0.000031 0.000016 df C 28.428145 9.011137 19.445205 -0.000181 0.000534 0.000128 df C 27.735490 9.024982 6.069132 0.000156 0.000400 0.000353 df C 32.703430 19.950158 7.237700 0.000603 0.000217 -0.000092 df C 18.457267 14.287499 3.203419 0.000115 -0.000006 0.000233 df C 22.883148 4.048838 7.878878 0.000013 0.000031 0.000095 df C 19.714254 3.497367 18.595390 -0.000085 -0.000219 -0.000074 df C 20.747658 14.673729 23.237623 0.000334 0.000073 -0.000175 df H 5.473624 14.706209 4.765420 0.000204 -0.000057 -0.000321 df H 7.276373 17.552968 5.215288 -0.000166 0.000103 0.000097 df H 4.180097 17.273764 6.561214 -0.000012 0.000312 0.000211 df H 12.068714 6.257402 8.867430 -0.000238 -0.000106 -0.000048 df H 14.721971 5.345481 6.955358 0.000154 0.000246 -0.000292 df H 11.696756 5.911493 5.506899 0.000019 0.000149 -0.000203 df H 4.536659 14.206105 20.339995 -0.000085 0.000260 -0.000207 df H 5.175245 14.607230 17.029164 -0.000214 0.000076 0.000441 df H 4.608930 17.319716 18.983546 0.000297 -0.000549 0.000238 df H 14.278865 4.714943 19.923078 0.000007 0.000009 -0.000112 df H 12.031797 6.551038 21.652804 0.000189 -0.000445 0.000198 df H 15.207012 7.700417 21.235435 0.000183 -0.000294 -0.000161 df H 5.106978 25.823167 20.611128 0.000338 -0.000349 0.000074 df H 3.227811 25.956708 17.780633 -0.000285 -0.000247 -0.000319 df H 6.304168 27.386641 17.841089 0.000177 -0.000027 -0.000002 df H 3.816573 21.009343 8.532248 -0.000213 -0.000062 -0.000024 df H 4.119993 22.849625 5.691706 0.000309 0.000009 -0.000094 df H 2.590077 24.169942 8.423919 0.000039 0.000277 0.000276 df H 14.036496 22.520405 1.755266 -0.000078 0.000067 -0.000042 df H 16.810689 20.626879 2.243255 0.000188 0.000329 0.000154 df H 16.052100 23.089032 4.425874 0.000404 0.000025 -0.000003 df H 16.090133 18.847830 24.016448 -0.000090 -0.000147 0.000106 df H 13.644982 17.667259 21.999297 -0.000039 -0.000261 0.000065 df H 12.839630 19.466918 24.759259 0.000194 -0.000188 -0.000100 df H 11.083980 27.519505 21.344978 -0.000133 -0.000527 -0.000180 df H 8.920955 29.785621 20.042016 -0.000143 0.000261 -0.000026 df H 11.578635 30.855891 21.834524 -0.000165 0.000141 -0.000100 df H 21.946811 32.943343 17.624501 -0.000147 0.000058 0.000241 df H 24.673115 31.892983 19.348128 -0.000350 0.000161 0.000011 df H 22.103590 33.400285 20.987705 0.000355 -0.000030 -0.000045 df H 22.081675 32.594991 4.774282 0.000165 -0.000245 -0.000174 df H 23.718476 29.664898 5.319853 0.000138 0.000233 0.000360 df H 24.923026 32.552947 6.614213 0.000478 -0.000378 -0.000030 df H 9.337247 29.302500 6.875805 0.000015 -0.000027 0.000024 df H 11.361764 31.588301 5.366014 0.000043 -0.000112 -0.000331 df H 11.449135 31.187772 8.742887 -0.000198 -0.000233 -0.000071 df H 24.246998 21.468648 1.616820 -0.000210 -0.000038 -0.000003 df H 21.410751 19.822446 2.498520 -0.000037 0.000117 0.000181 df H 24.197764 19.501714 4.384960 0.000194 -0.000315 0.000186 df H 29.825135 29.864483 5.944189 0.000132 0.000036 0.000468 df H 31.502646 30.512504 8.822482 -0.000639 -0.000431 -0.000243 df H 28.141942 30.926123 8.695636 0.000334 -0.000364 -0.000390 df H 32.751383 29.031956 18.067090 -0.000058 0.000241 0.000331 df H 32.575429 25.642958 18.081718 0.000189 -0.000013 0.000048 df H 31.686035 27.406745 20.846785 0.000096 0.000215 0.000226 df H 20.220180 21.245748 24.089315 0.000123 0.000381 -0.000133 df H 20.351015 23.880692 21.979238 -0.000024 0.000064 -0.000033 df H 22.334124 23.818397 24.728006 -0.000189 -0.000441 -0.000445 df H 33.499488 21.932837 19.914047 0.000040 0.000282 -0.000493 df H 32.868959 19.179210 21.782743 -0.000101 -0.000288 0.000200 df H 30.395851 21.444649 21.191729 -0.000189 0.000564 -0.000276 df H 29.342324 9.054665 17.590978 -0.000031 -0.000710 0.000503 df H 27.176833 7.363044 19.568196 0.000436 0.000257 -0.000004 df H 29.857708 8.938611 20.944952 -0.000234 0.000062 -0.000160 df H 27.744156 7.004774 6.534951 -0.000157 0.000198 0.000086 df H 29.287876 9.435028 4.756843 0.000198 0.000023 -0.000224 df H 25.915537 9.532959 5.221264 -0.000203 -0.000596 0.000368 df H 32.900853 22.013646 7.184447 0.000164 -0.000004 0.000000 df H 33.830618 19.077675 5.731854 -0.000164 -0.000114 -0.000026 df H 33.299255 19.222021 9.079966 0.000065 -0.000206 -0.000214 df H 18.371026 12.824030 1.736650 -0.000197 0.000023 -0.000079 df H 18.516595 16.162882 2.321336 0.000124 0.000114 -0.000104 df H 16.796340 14.153673 4.429732 -0.000340 -0.000268 0.000044 df H 22.839976 3.963852 5.808744 0.000031 -0.000343 0.000252 df H 22.627246 2.146928 8.663210 -0.000027 0.000024 -0.000342 df H 24.676967 4.846381 8.524679 -0.000005 -0.000137 -0.000202 df H 19.710811 3.417546 20.667227 0.000150 0.000063 0.000218 df H 20.559441 1.767881 17.819386 0.000105 -0.000544 -0.000253 df H 17.787880 3.724211 17.881836 -0.000271 0.000139 0.000163 df H 22.392876 15.021376 22.035814 0.000086 0.000123 -0.000177 df H 21.234552 13.338934 24.746628 -0.000248 0.000174 -0.000189 df H 20.103321 16.460722 24.064775 -0.000039 -0.000484 -0.000059 df binding energy -20.8297362Ha -566.80620eV -13071.118kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0188092Ha Electrostatic = -1.0727007Ha Exchange-correlation = 7.3489242Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3930729Ha ===================== Total DFT-D energy = -18979.0121463Ha Total Energy Binding E Time Iter Ef -18979.012146Ha -20.8297362Ha 174.8m 15 Df binding energy extrapolated to T=0K -20.8297362 Ha -566.80620 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 187 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.865921 11.182422 9.355945 2 S 7.630501 11.766347 11.370246 3 Au 8.392955 9.855984 4.634723 4 S 7.094695 10.210161 2.612605 5 Au 9.542767 12.861728 7.019542 6 Au 11.551396 14.104755 8.585389 7 Au 7.260624 13.422791 5.445938 8 Au 7.775762 8.180766 6.981647 9 Au 5.676887 9.330594 8.523887 10 Au 8.455173 5.915331 5.418105 11 Au 12.355885 11.932091 7.032206 12 Au 14.471582 10.736543 8.300514 13 Au 11.645533 14.261329 5.773529 14 Au 14.339584 10.703232 5.494382 15 Au 7.180759 11.092789 6.974695 16 S 4.651222 8.323237 10.440952 17 S 15.539537 10.166592 3.493253 18 Au 12.691886 8.969996 7.030716 19 Au 11.586469 10.366324 9.367722 20 S 12.685337 11.111536 11.401804 21 Au 10.703072 11.499306 4.666540 22 S 11.642368 12.469724 2.645423 23 Au 12.742844 6.591229 8.571855 24 S 11.306047 16.465149 4.792588 25 S 11.226479 15.363381 10.600898 26 Au 10.485626 7.007023 6.983865 27 S 14.006912 6.255759 10.579613 28 Au 12.881299 6.485005 5.753429 29 S 14.966817 5.693442 4.778161 30 S 16.566478 9.945315 9.252455 31 Au 8.400266 5.729244 8.238071 32 S 6.686776 4.284795 9.195060 33 S 7.364387 5.172547 3.411110 34 S 7.188188 14.692183 3.410383 35 Au 9.508630 8.437305 9.333887 36 S 9.573951 7.066607 11.345190 37 Au 10.980488 8.686857 4.645309 38 S 11.329398 7.348184 2.636239 39 Au 7.103273 13.525011 8.263358 40 Au 5.533943 9.295309 5.714195 41 S 3.792677 7.882058 4.774860 42 S 6.735675 15.699534 9.293459 43 Au 5.676992 6.306044 9.817542 44 Au 5.578329 6.528409 4.089392 45 Au 8.976100 15.512165 9.959549 46 Au 9.250474 15.577113 4.091283 47 Au 15.278335 8.111333 9.927871 48 Au 15.238192 7.929982 4.123539 49 Au 11.016279 5.314496 3.790802 50 S 10.691270 3.169410 4.725499 51 Au 11.074385 3.422554 7.027025 52 Au 10.510832 5.207469 10.241806 53 S 11.489970 3.264774 9.330979 54 Au 13.562662 13.222408 3.784192 55 S 15.565551 14.014912 4.751850 56 Au 15.158907 14.182168 7.055305 57 Au 13.846586 12.831252 10.278834 58 S 15.042274 14.643975 9.350063 59 Au 5.478945 11.494499 3.748704 60 S 3.765120 12.835169 4.671013 61 Au 3.776964 12.378031 6.972492 62 Au 5.579354 11.901219 10.213336 63 S 3.420497 12.050154 9.268664 64 Au 10.009861 10.010974 6.998709 65 C 3.130788 8.599329 3.215652 66 C 6.873188 3.428948 3.718484 67 C 2.873124 8.159202 10.009354 68 C 7.225644 3.514056 10.777152 69 C 2.727048 13.661953 9.810406 70 C 2.167924 12.122276 4.108190 71 C 8.076866 11.452456 1.681308 72 C 7.521428 10.177888 12.289972 73 C 5.770325 15.562496 10.854897 74 C 11.968673 17.013703 10.273427 75 C 12.279242 16.669389 3.243745 76 C 5.921064 15.998527 3.665543 77 C 12.222528 11.005028 1.696178 78 C 15.734320 15.770012 4.240167 79 C 16.778565 14.492167 9.934789 80 C 11.355341 11.998530 12.298107 81 C 16.972315 10.854481 10.800095 82 C 15.043526 4.768488 10.289959 83 C 14.676989 4.775815 3.211646 84 C 17.305910 10.557169 3.830026 85 C 9.767165 7.560619 1.695176 86 C 12.109241 2.142553 4.169323 87 C 10.432334 1.850727 9.840257 88 C 10.979188 7.765003 12.296821 89 H 2.896517 7.782190 2.521751 90 H 3.850491 9.288631 2.759811 91 H 2.212012 9.140882 3.472045 92 H 6.386488 3.311275 4.692442 93 H 7.790532 2.828707 3.680617 94 H 6.189657 3.128227 2.914125 95 H 2.400697 7.517547 10.763462 96 H 2.738622 7.729813 9.011446 97 H 2.438941 9.165199 10.045660 98 H 7.556050 2.495040 10.542839 99 H 6.366953 3.466660 11.458171 100 H 8.047204 4.074885 11.237308 101 H 2.702496 13.665031 10.906939 102 H 1.708084 13.735698 9.409106 103 H 3.336022 14.492387 9.441098 104 H 2.019643 11.117665 4.515071 105 H 2.180207 12.091501 3.011921 106 H 1.370610 12.790183 4.457746 107 H 7.427794 11.917285 0.928847 108 H 8.895833 10.915274 1.187079 109 H 8.494406 12.218189 2.342072 110 H 8.514532 9.973842 12.708957 111 H 7.220613 9.349111 11.641527 112 H 6.794440 10.301449 13.102036 113 H 5.865389 14.562695 11.295276 114 H 4.720766 15.761872 10.605778 115 H 6.127150 16.328235 11.554332 116 H 11.613752 17.432866 9.326484 117 H 13.056450 16.877040 10.238589 118 H 11.696716 17.674670 11.106215 119 H 11.685119 17.248526 2.526441 120 H 12.551277 15.697988 2.815145 121 H 13.188697 17.226278 3.500091 122 H 4.941058 15.506215 3.638519 123 H 6.012387 16.715809 2.839572 124 H 6.058621 16.503858 4.626536 125 H 12.830959 11.360719 0.855584 126 H 11.330082 10.489587 1.322160 127 H 12.804905 10.319862 2.320421 128 H 15.782782 15.803604 3.145529 129 H 16.670482 16.146522 4.668656 130 H 14.892075 16.365399 4.601532 131 H 17.331286 15.363049 9.560692 132 H 17.238175 13.569669 9.568433 133 H 16.767528 14.503025 11.031644 134 H 10.700059 11.242766 12.747516 135 H 10.769294 12.637118 11.630912 136 H 11.818709 12.604153 13.085497 137 H 17.727166 11.606358 10.538060 138 H 17.393504 10.149201 11.526931 139 H 16.084791 11.348019 11.214180 140 H 15.527289 4.791522 9.308745 141 H 14.381360 3.896355 10.355043 142 H 15.800019 4.730109 11.083591 143 H 14.681575 3.706767 3.458147 144 H 15.498476 4.992802 2.517213 145 H 13.713911 5.044625 2.762974 146 H 17.410382 11.649120 3.801846 147 H 17.902392 10.095471 3.033166 148 H 17.621207 10.171856 4.804911 149 H 9.721528 6.786185 0.918995 150 H 9.798560 8.553029 1.228398 151 H 8.888241 7.489801 2.344113 152 H 12.086395 2.097580 3.073855 153 H 11.973823 1.136105 4.584373 154 H 13.058488 2.564594 4.511066 155 H 10.430512 1.808487 10.936626 156 H 10.879587 0.935522 9.429613 157 H 9.412941 1.970767 9.462660 158 H 11.849800 7.948970 11.660851 159 H 11.236841 7.058660 13.095351 160 H 10.638220 8.710639 12.734530 ---------------------------------------------------------------------- Energy is -20.829736218 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.383 4.544 Dihedral: 7 39 9 40 -6.223 -5.496 Dihedral: 40 9 31 10 5.924 5.258 Dihedral: 10 31 23 28 -6.152 -5.341 Dihedral: 28 23 12 14 5.653 4.829 Dihedral: 14 12 6 13 -6.019 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 187 -18979.0121463 -0.0001266 0.001337 0.026868 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618850Ha -20.4364398Ha 1.44E-02 174.9m 1 Ef -18978.612330Ha -20.4299197Ha 1.12E-02 175.0m 2 Ef -18978.619901Ha -20.4374912Ha 2.48E-03 175.0m 3 Ef -18978.619214Ha -20.4368036Ha 1.22E-03 175.1m 4 Ef -18978.619099Ha -20.4366890Ha 8.10E-04 175.1m 5 Ef -18978.619065Ha -20.4366546Ha 5.63E-04 175.1m 6 Ef -18978.619063Ha -20.4366534Ha 9.11E-05 175.2m 7 Ef -18978.619084Ha -20.4366737Ha 3.79E-05 175.2m 8 Ef -18978.619088Ha -20.4366776Ha 1.88E-05 175.3m 9 Ef -18978.619089Ha -20.4366790Ha 1.05E-05 175.3m 10 Ef -18978.619090Ha -20.4366799Ha 6.20E-06 175.4m 11 Ef -18978.619091Ha -20.4366809Ha 2.63E-06 175.4m 12 Ef -18978.619091Ha -20.4366814Ha 1.16E-06 175.5m 13 Ef -18978.619092Ha -20.4366816Ha 6.89E-07 175.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16838Ha -4.582eV Energy of Lowest Unoccupied Molecular Orbital: -0.11509Ha -3.132eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.753770 21.130333 17.673589 0.000037 -0.000447 0.000636 df S 14.419159 22.225849 21.482929 0.000086 0.000513 -0.000334 df Au 15.859409 18.624195 8.760074 -0.000189 0.000212 -0.000625 df S 13.408913 19.294762 4.937521 -0.000100 0.000019 0.000650 df Au 18.032376 24.300685 13.264360 -0.000239 -0.000228 -0.000106 df Au 21.828562 26.653727 16.219846 0.001692 0.004214 0.000397 df Au 13.722773 25.366777 10.288876 -0.002620 0.003319 -0.000671 df Au 14.687873 15.459423 13.196442 0.000555 0.000596 0.000027 df Au 10.728202 17.636446 16.109991 -0.004873 -0.000174 0.000509 df Au 15.977775 11.178375 10.244949 -0.001238 -0.004144 -0.000487 df Au 23.346553 22.546250 13.281772 0.000420 -0.000015 -0.000081 df Au 27.344437 20.296429 15.687040 -0.004504 -0.000887 0.000635 df Au 21.999899 26.948630 10.905754 -0.001934 -0.003732 -0.000098 df Au 27.098033 20.224854 10.384198 0.004945 0.000653 -0.000377 df Au 13.565149 20.966171 13.180117 0.000013 -0.000127 -0.000578 df S 8.780212 15.732923 19.730521 -0.000005 0.000801 -0.000144 df S 29.371844 19.221987 6.601077 -0.000916 0.000290 0.000528 df Au 23.989398 16.949374 13.285705 -0.000739 -0.000520 -0.000002 df Au 21.895849 19.590816 17.697408 0.000420 0.000094 0.000322 df S 23.969640 21.001747 21.544118 -0.000562 0.000149 0.000355 df Au 20.221557 21.730067 8.816277 0.000074 -0.000106 -0.000296 df S 22.004080 23.561027 5.000945 -0.000716 0.000519 0.000595 df Au 24.075128 12.452662 16.200786 0.002725 -0.003592 0.000706 df S 21.361774 31.111595 9.047520 0.000638 0.000224 0.000415 df S 21.224006 29.032653 20.028092 0.000261 -0.000828 0.000180 df Au 19.814025 13.242372 13.194445 0.000056 0.000049 -0.000464 df S 26.469537 11.813731 19.993702 0.000021 -0.000160 -0.000228 df Au 24.343657 12.248001 10.875473 -0.002816 0.004289 -0.000309 df S 28.280830 10.765967 9.018426 -0.000066 -0.000537 -0.000118 df S 31.297483 18.795805 17.492949 -0.000238 -0.000237 0.000105 df Au 15.875364 10.829746 15.570778 0.001279 0.004176 0.000555 df S 12.638013 8.102620 17.385819 -0.000135 0.000042 0.000062 df S 13.921412 9.764852 6.453335 0.000707 0.000153 0.000201 df S 13.574814 27.764524 6.444475 -0.000082 -0.000629 0.000122 df Au 17.972356 15.940855 17.635254 -0.000127 0.000849 -0.000293 df S 18.094736 13.355720 21.436100 -0.000366 0.000297 -0.000290 df Au 20.749362 16.414314 8.778299 0.000174 0.000514 0.000295 df S 21.406517 13.884150 4.984076 0.000128 0.000047 -0.000253 df Au 13.426751 25.560318 15.616062 0.003086 -0.002179 0.000696 df Au 10.452538 17.567398 10.799923 0.004624 0.000190 -0.000142 df S 7.172884 14.895098 9.012924 -0.000121 -0.000371 0.000368 df S 12.733737 29.665850 17.573061 -0.000297 -0.000091 -0.000196 df Au 10.726881 11.924563 18.553271 0.000037 -0.001033 -0.000400 df Au 10.546271 12.332561 7.725365 -0.000263 0.000215 -0.000028 df Au 16.969860 29.312532 18.823985 -0.000056 0.000002 0.000027 df Au 17.475434 29.433144 7.727489 0.000093 0.000065 -0.000202 df Au 28.865003 15.325942 18.762875 0.000194 0.000358 -0.000240 df Au 28.794944 14.993907 7.788779 0.000129 0.000403 -0.000146 df Au 20.818284 10.038633 7.165628 0.000520 -0.000175 0.000546 df S 20.210722 5.984384 8.930795 -0.000284 -0.000009 0.000191 df Au 20.927345 6.464758 13.280247 0.000004 0.000116 0.000237 df Au 19.864554 9.837878 19.355222 0.000333 -0.000228 -0.000480 df S 21.708726 6.162815 17.633850 -0.000140 0.000739 0.000116 df Au 25.631966 24.986390 7.149977 -0.000663 0.000063 0.000098 df S 29.412796 26.493965 8.978625 -0.000214 0.000271 0.000358 df Au 28.647950 26.802084 13.333487 0.000191 -0.000290 -0.000077 df Au 26.168402 24.250104 19.425376 0.000197 -0.000077 -0.000454 df S 28.433343 27.669817 17.673734 -0.000299 0.000071 -0.000726 df Au 10.352219 21.721135 7.084364 0.000353 -0.000527 0.000255 df S 7.111967 24.251450 8.824663 0.000188 0.000170 0.000046 df Au 7.138551 23.393080 13.174719 -0.000365 0.000064 -0.000109 df Au 10.542911 22.486361 19.297036 0.000031 0.000010 -0.000423 df S 6.463390 22.780274 17.514396 0.000381 -0.000147 0.000373 df Au 18.917334 18.914796 13.223490 0.000066 0.000093 0.000060 df C 5.925562 16.250100 6.061998 -0.000225 -0.000019 -0.000131 df C 12.991842 6.470995 7.039150 -0.000074 -0.000390 -0.000227 df C 5.421933 15.421172 18.899072 -0.000371 -0.000078 0.000314 df C 13.653098 6.653122 20.381729 -0.000228 0.000017 0.000212 df C 5.164375 25.832628 18.538751 -0.000282 0.001042 0.000143 df C 4.096271 22.893277 7.768381 -0.000534 -0.000298 -0.000053 df C 15.264398 21.643786 3.178470 0.000165 -0.000009 -0.000044 df C 14.212024 19.225034 23.221423 0.000124 -0.000533 0.000214 df C 10.914624 29.402012 20.525561 0.000325 -0.000085 0.000030 df C 22.622373 32.154043 19.405302 0.000236 0.000620 0.000190 df C 23.197641 31.492722 6.118863 -0.000334 0.000065 0.000305 df C 11.183364 30.236680 6.939904 -0.000684 0.000528 -0.000353 df C 23.101017 20.793892 3.207267 0.000421 -0.000429 -0.000721 df C 29.720757 29.812260 8.013677 -0.000106 0.000822 -0.000112 df C 31.714430 27.372638 18.771355 0.000367 -0.000314 0.000043 df C 21.453475 22.679224 23.235152 -0.000359 -0.000255 -0.000499 df C 32.060559 20.506933 20.420950 -0.000342 -0.000514 -0.000576 df C 28.427588 9.003437 19.436749 -0.000024 0.000103 -0.000041 df C 27.729966 9.038786 6.053833 0.000173 0.000211 0.000216 df C 32.709656 19.956424 7.249546 0.000943 0.000354 -0.000087 df C 18.451516 14.285150 3.206823 -0.000397 0.000129 -0.000225 df C 22.896887 4.052939 7.882260 -0.000151 0.000077 0.000204 df C 19.696916 3.497488 18.592064 -0.000248 -0.000596 -0.000205 df C 20.755723 14.674017 23.230009 0.000456 0.000123 -0.000062 df H 5.488962 14.707215 4.749617 0.000257 0.000391 -0.000056 df H 7.285684 17.554068 5.206195 -0.000442 -0.000208 0.000299 df H 4.187353 17.269173 6.542400 0.000358 0.000048 0.000048 df H 12.066862 6.254110 8.877608 -0.000205 -0.000112 -0.000100 df H 14.725728 5.336853 6.977740 0.000089 0.000253 -0.000228 df H 11.704645 5.895907 5.518155 0.000008 0.000054 -0.000119 df H 4.524598 14.211923 20.323727 0.000041 0.000236 -0.000209 df H 5.178157 14.604529 17.013849 -0.000192 0.000074 0.000328 df H 4.601984 17.322653 18.956678 0.000342 -0.000532 0.000136 df H 14.272681 4.724167 19.944640 0.000112 -0.000091 -0.000146 df H 12.030955 6.573450 21.669302 0.000267 -0.000388 0.000159 df H 15.209759 7.710559 21.247406 0.000256 -0.000338 -0.000089 df H 5.119452 25.838983 20.610279 0.000226 -0.000373 -0.000134 df H 3.238846 25.977954 17.783832 -0.000043 -0.000242 -0.000147 df H 6.319450 27.395935 17.837181 0.000022 -0.000291 0.000016 df H 3.823635 20.997204 8.544675 -0.000123 0.000095 -0.000017 df H 4.116470 22.828768 5.697216 0.000263 0.000044 0.000029 df H 2.586339 24.153055 8.425831 0.000044 0.000261 0.000191 df H 14.039085 22.518776 1.753514 0.000004 0.000071 -0.000022 df H 16.816426 20.632930 2.248006 0.000116 0.000463 0.000184 df H 16.046601 23.094081 4.426991 0.000324 -0.000038 -0.000104 df H 16.088275 18.838122 24.012760 -0.000224 -0.000116 0.000122 df H 13.641618 17.659388 21.996450 -0.000062 -0.000217 0.000071 df H 12.839903 19.458648 24.757421 0.000262 -0.000252 -0.000073 df H 11.091799 27.511235 21.354112 -0.000254 -0.000359 -0.000163 df H 8.929934 29.780386 20.059645 -0.000306 0.000208 0.000009 df H 11.590041 30.844248 21.851646 -0.000282 -0.000006 -0.000051 df H 21.945620 32.944018 17.617796 -0.000076 -0.000025 0.000426 df H 24.677079 31.898078 19.332490 -0.000659 0.000200 -0.000051 df H 22.111444 33.403444 20.978887 0.000398 -0.000093 -0.000252 df H 22.072874 32.581401 4.761155 0.000276 -0.000271 -0.000054 df H 23.717080 29.656581 5.313828 0.000224 0.000317 0.000394 df H 24.915037 32.549462 6.598680 0.000527 -0.000421 -0.000080 df H 9.331616 29.306928 6.899808 0.000213 -0.000031 0.000081 df H 11.349653 31.592228 5.379198 0.000083 -0.000185 -0.000147 df H 11.456392 31.190320 8.753946 -0.000117 -0.000303 -0.000226 df H 24.258738 21.464488 1.623335 0.000050 -0.000014 -0.000037 df H 21.413784 19.821987 2.496091 -0.000389 -0.000094 0.000175 df H 24.196469 19.495349 4.388751 0.000339 -0.000456 0.000262 df H 29.811430 29.875100 5.945453 0.000192 -0.000065 0.000586 df H 31.488313 30.527260 8.821932 -0.000843 -0.000544 -0.000342 df H 28.127389 30.932228 8.699288 0.000496 -0.000466 -0.000387 df H 32.762726 29.016359 18.065374 -0.000043 0.000216 0.000387 df H 32.578168 25.628508 18.076432 0.000151 0.000129 0.000092 df H 31.696731 27.392284 20.843701 0.000050 0.000276 0.000053 df H 20.210808 21.254217 24.080257 0.000326 0.000725 -0.000235 df H 20.354108 23.888019 21.972076 0.000379 -0.000213 0.000266 df H 22.326775 23.821869 24.724726 -0.000361 -0.000551 -0.000667 df H 33.490448 21.929043 19.935829 0.000216 0.000532 -0.000343 df H 32.852800 19.172804 21.795923 -0.000058 -0.000205 0.000373 df H 30.385022 21.441903 21.206045 -0.000209 0.000734 -0.000037 df H 29.338336 9.047729 17.582084 -0.000098 -0.000787 0.000892 df H 27.177757 7.355957 19.562538 0.000728 0.000557 0.000030 df H 29.859672 8.929758 20.932159 -0.000561 0.000079 -0.000513 df H 27.744387 7.017336 6.512758 -0.000152 0.000280 0.000070 df H 29.277888 9.458281 4.740104 0.000001 0.000081 -0.000115 df H 25.907939 9.545626 5.210221 -0.000100 -0.000609 0.000319 df H 32.909078 22.019206 7.202355 0.000181 -0.000234 0.000021 df H 33.839280 19.087046 5.744776 -0.000336 -0.000008 0.000148 df H 33.299810 19.223236 9.091212 0.000046 -0.000138 -0.000315 df H 18.365622 12.827838 1.735097 -0.000259 0.000270 0.000037 df H 18.506107 16.162943 2.333276 0.000118 -0.000326 0.000108 df H 16.795634 14.143854 4.437035 0.000099 -0.000228 -0.000067 df H 22.853517 3.963235 5.811779 0.000082 -0.000356 0.000082 df H 22.648525 2.151673 8.671160 -0.000100 -0.000034 -0.000282 df H 24.688058 4.860087 8.524779 0.000104 -0.000004 -0.000242 df H 19.694916 3.413692 20.663318 0.000161 0.000010 0.000040 df H 20.535523 1.767207 17.814032 0.000016 -0.000176 -0.000026 df H 17.771054 3.734273 17.881121 -0.000219 0.000139 0.000296 df H 22.397858 15.023467 22.024359 0.000156 0.000096 -0.000176 df H 21.248284 13.339163 24.736806 -0.000186 0.000301 -0.000206 df H 20.111821 16.459106 24.060428 -0.000048 -0.000672 -0.000095 df binding energy -20.8298683Ha -566.80980eV -13071.201kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0530742Ha Electrostatic = -1.0397465Ha Exchange-correlation = 7.3502168Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3931866Ha ===================== Total DFT-D energy = -18979.0122783Ha Total Energy Binding E Time Iter Ef -18979.012278Ha -20.8298683Ha 175.8m 15 Df binding energy extrapolated to T=0K -20.8298683 Ha -566.80980 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 188 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.865713 11.181691 9.352461 2 S 7.630290 11.761413 11.368276 3 Au 8.392438 9.855499 4.635632 4 S 7.095691 10.210348 2.612823 5 Au 9.542322 12.859369 7.019197 6 Au 11.551178 14.104545 8.583173 7 Au 7.261779 13.423520 5.444639 8 Au 7.772488 8.180774 6.983256 9 Au 5.677120 9.332805 8.525040 10 Au 8.455074 5.915342 5.421394 11 Au 12.354464 11.930961 7.028411 12 Au 14.470053 10.740407 8.301224 13 Au 11.641845 14.260601 5.771076 14 Au 14.339662 10.702532 5.495081 15 Au 7.178368 11.094820 6.974618 16 S 4.646288 8.325504 10.440942 17 S 15.542911 10.171837 3.493139 18 Au 12.694643 8.969222 7.030493 19 Au 11.586784 10.367013 9.365065 20 S 12.684187 11.113646 11.400656 21 Au 10.700787 11.499056 4.665373 22 S 11.644058 12.467959 2.646386 23 Au 12.740009 6.589665 8.573087 24 S 11.304164 16.463547 4.787741 25 S 11.231261 15.363419 10.598410 26 Au 10.485131 7.007562 6.982199 27 S 14.007076 6.251557 10.580212 28 Au 12.882109 6.481363 5.755052 29 S 14.965571 5.697104 4.772346 30 S 16.561915 9.946312 9.256870 31 Au 8.400881 5.730855 8.239701 32 S 6.687749 4.287722 9.200179 33 S 7.366894 5.167337 3.414958 34 S 7.183482 14.692353 3.410269 35 Au 9.510561 8.435537 9.332175 36 S 9.575322 7.067543 11.343496 37 Au 10.980090 8.686081 4.645276 38 S 11.327841 7.347176 2.637459 39 Au 7.105131 13.525938 8.263664 40 Au 5.531245 9.296267 5.715073 41 S 3.795727 7.882146 4.769434 42 S 6.738403 15.698492 9.299263 43 Au 5.676421 6.310207 9.817968 44 Au 5.580846 6.526110 4.088087 45 Au 8.980063 15.511524 9.961224 46 Au 9.247601 15.575349 4.089211 47 Au 15.274702 8.110139 9.928886 48 Au 15.237628 7.934434 4.121644 49 Au 11.016561 5.312216 3.791887 50 S 10.695053 3.166799 4.725973 51 Au 11.074274 3.421002 7.027604 52 Au 10.511869 5.205981 10.242342 53 S 11.487763 3.261221 9.331431 54 Au 13.563852 13.222228 3.783605 55 S 15.564581 14.020003 4.751284 56 Au 15.159842 14.183052 7.055777 57 Au 13.847722 12.832603 10.279466 58 S 15.046277 14.642237 9.352537 59 Au 5.478158 11.494330 3.748884 60 S 3.763491 12.833315 4.669810 61 Au 3.777559 12.379085 6.971761 62 Au 5.579068 11.899270 10.211552 63 S 3.420279 12.054802 9.268219 64 Au 10.010622 10.009279 6.997570 65 C 3.135672 8.599183 3.207871 66 C 6.874987 3.424303 3.724958 67 C 2.869163 8.160533 10.000958 68 C 7.224908 3.520680 10.785546 69 C 2.732870 13.670038 9.810285 70 C 2.167653 12.114601 4.110850 71 C 8.077571 11.453399 1.681974 72 C 7.520679 10.173450 12.288248 73 C 5.775770 15.558875 10.861659 74 C 11.971244 17.015187 10.268844 75 C 12.275663 16.665231 3.237963 76 C 5.917981 16.000562 3.672439 77 C 12.224532 11.003654 1.697212 78 C 15.727547 15.775969 4.240655 79 C 16.782553 14.484976 9.933373 80 C 11.352690 12.001329 12.295513 81 C 16.965717 10.851802 10.806301 82 C 15.043232 4.764414 10.285485 83 C 14.674066 4.783120 3.203550 84 C 17.309205 10.560485 3.836295 85 C 9.764122 7.559376 1.696977 86 C 12.116511 2.144723 4.171112 87 C 10.423159 1.850791 9.838497 88 C 10.983455 7.765155 12.292792 89 H 2.904634 7.782723 2.513389 90 H 3.855418 9.289213 2.755000 91 H 2.215852 9.138453 3.462089 92 H 6.385508 3.309533 4.697828 93 H 7.792520 2.824141 3.692461 94 H 6.193832 3.119980 2.920082 95 H 2.394314 7.520626 10.754853 96 H 2.740162 7.728384 9.003341 97 H 2.435265 9.166753 10.031442 98 H 7.552777 2.499922 10.554249 99 H 6.366507 3.478520 11.466901 100 H 8.048658 4.080252 11.243643 101 H 2.709097 13.673401 10.906490 102 H 1.713924 13.746941 9.410798 103 H 3.344109 14.497304 9.439030 104 H 2.023380 11.111242 4.521647 105 H 2.178342 12.080464 3.014837 106 H 1.368632 12.781246 4.458757 107 H 7.429164 11.916423 0.927920 108 H 8.898869 10.918476 1.189594 109 H 8.491496 12.220861 2.342663 110 H 8.513548 9.968705 12.707005 111 H 7.218833 9.344946 11.640020 112 H 6.794584 10.297073 13.101063 113 H 5.869527 14.558319 11.300109 114 H 4.725518 15.759102 10.615107 115 H 6.133185 16.322073 11.563393 116 H 11.613122 17.433224 9.322936 117 H 13.058548 16.879736 10.230313 118 H 11.700872 17.676341 11.101549 119 H 11.680462 17.241335 2.519495 120 H 12.550538 15.693587 2.811957 121 H 13.184470 17.224434 3.491871 122 H 4.938078 15.508558 3.651221 123 H 6.005978 16.717887 2.846549 124 H 6.062462 16.505207 4.632389 125 H 12.837172 11.358518 0.859032 126 H 11.331687 10.489344 1.320874 127 H 12.804220 10.316494 2.322427 128 H 15.775529 15.809222 3.146198 129 H 16.662897 16.154330 4.668366 130 H 14.884374 16.368630 4.603465 131 H 17.337288 15.354796 9.559784 132 H 17.239624 13.562022 9.565636 133 H 16.773188 14.495373 11.030012 134 H 10.695099 11.247247 12.742723 135 H 10.770930 12.640995 11.627122 136 H 11.814821 12.605990 13.083762 137 H 17.722382 11.604350 10.549586 138 H 17.384953 10.145811 11.533906 139 H 16.079061 11.346566 11.221756 140 H 15.525179 4.787852 9.304038 141 H 14.381850 3.892605 10.352050 142 H 15.801058 4.725425 11.076821 143 H 14.681697 3.713414 3.446403 144 H 15.493191 5.005107 2.508355 145 H 13.709891 5.051328 2.757130 146 H 17.414734 11.652062 3.811322 147 H 17.906976 10.100430 3.040005 148 H 17.621501 10.172498 4.810862 149 H 9.718669 6.788199 0.918174 150 H 9.793010 8.553061 1.234716 151 H 8.887867 7.484605 2.347978 152 H 12.093561 2.097253 3.075461 153 H 11.985083 1.138617 4.588580 154 H 13.064358 2.571847 4.511119 155 H 10.422101 1.806448 10.934557 156 H 10.866931 0.935166 9.426780 157 H 9.404037 1.976092 9.462282 158 H 11.852436 7.950077 11.654789 159 H 11.244108 7.058781 13.090154 160 H 10.642717 8.709784 12.732230 ---------------------------------------------------------------------- Energy is -20.829868255 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.382 4.544 Dihedral: 7 39 9 40 -6.256 -5.496 Dihedral: 40 9 31 10 5.957 5.258 Dihedral: 10 31 23 28 -6.181 -5.341 Dihedral: 28 23 12 14 5.671 4.829 Dihedral: 14 12 6 13 -5.995 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952483 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 188 -18979.0122783 -0.0001320 0.001221 0.027669 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618845Ha -20.4364354Ha 1.44E-02 175.9m 1 Ef -18978.612325Ha -20.4299151Ha 1.12E-02 175.9m 2 Ef -18978.619910Ha -20.4375002Ha 2.48E-03 176.0m 3 Ef -18978.619217Ha -20.4368065Ha 1.22E-03 176.0m 4 Ef -18978.619101Ha -20.4366905Ha 8.14E-04 176.0m 5 Ef -18978.619065Ha -20.4366545Ha 5.60E-04 176.1m 6 Ef -18978.619063Ha -20.4366528Ha 9.09E-05 176.1m 7 Ef -18978.619083Ha -20.4366730Ha 3.81E-05 176.2m 8 Ef -18978.619087Ha -20.4366772Ha 1.90E-05 176.2m 9 Ef -18978.619089Ha -20.4366786Ha 1.06E-05 176.3m 10 Ef -18978.619089Ha -20.4366794Ha 6.36E-06 176.3m 11 Ef -18978.619090Ha -20.4366803Ha 2.65E-06 176.4m 12 Ef -18978.619091Ha -20.4366808Ha 1.21E-06 176.4m 13 Ef -18978.619091Ha -20.4366810Ha 7.15E-07 176.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16833Ha -4.581eV Energy of Lowest Unoccupied Molecular Orbital: -0.11519Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.752380 21.129783 17.665730 0.000013 -0.000209 0.000258 df S 14.418214 22.214103 21.480349 0.000083 0.000118 -0.000179 df Au 15.859240 18.623965 8.762204 -0.000005 0.000231 -0.000618 df S 13.411671 19.296782 4.936715 0.000099 -0.000006 0.000421 df Au 18.031786 24.296885 13.263650 -0.000233 -0.000320 -0.000024 df Au 21.827980 26.652938 16.215762 0.001576 0.004280 0.000528 df Au 13.724379 25.367528 10.286773 -0.002581 0.003385 -0.000824 df Au 14.680541 15.457787 13.200173 0.000375 0.000372 0.000165 df Au 10.729248 17.640608 16.110921 -0.004652 -0.000065 0.000293 df Au 15.978314 11.177653 10.251661 -0.001125 -0.004010 -0.000202 df Au 23.343133 22.544102 13.274963 0.000417 -0.000178 -0.000233 df Au 27.341385 20.304749 15.688225 -0.004578 -0.000864 0.000584 df Au 21.994076 26.946155 10.900624 -0.002012 -0.003794 -0.000028 df Au 27.097309 20.225242 10.386042 0.004706 0.000669 -0.000010 df Au 13.560465 20.969849 13.180472 -0.000036 0.000197 -0.000297 df S 8.770230 15.736821 19.729798 0.000163 0.000442 0.000098 df S 29.379251 19.231741 6.600942 -0.000667 0.000341 0.000221 df Au 23.996772 16.948612 13.285167 -0.000491 -0.000153 0.000053 df Au 21.895429 19.593039 17.692085 0.000388 0.000083 0.000087 df S 23.967446 21.007479 21.541618 -0.000161 0.000214 0.000136 df Au 20.217504 21.730261 8.814247 -0.000036 -0.000030 -0.000209 df S 22.009096 23.555783 5.000992 -0.000545 0.000193 0.000525 df Au 24.070073 12.448225 16.201520 0.002607 -0.003679 0.000606 df S 21.357537 31.107023 9.036558 0.000548 0.000214 0.000290 df S 21.232663 29.033758 20.022834 0.000121 -0.000876 0.000034 df Au 19.812956 13.244070 13.191858 -0.000258 0.000021 -0.000508 df S 26.469933 11.805748 19.994159 0.000115 0.000018 0.000044 df Au 24.344060 12.239956 10.878050 -0.002660 0.004048 -0.000352 df S 28.277325 10.773698 9.006017 -0.000017 -0.000247 -0.000011 df S 31.288287 18.798726 17.502099 -0.000203 -0.000178 0.000064 df Au 15.877738 10.832075 15.573568 0.001365 0.004338 0.000296 df S 12.640990 8.109161 17.397380 -0.000156 -0.000052 -0.000086 df S 13.925208 9.754522 6.461109 0.000592 0.000116 0.000300 df S 13.565641 27.765563 6.444743 0.000052 -0.000786 0.000147 df Au 17.976808 15.936557 17.632979 -0.000048 0.000493 -0.000160 df S 18.099448 13.357682 21.433775 -0.000542 0.000507 -0.000551 df Au 20.748073 16.412549 8.776917 0.000129 0.000412 0.000148 df S 21.401892 13.881731 4.986402 0.000151 0.000200 0.000039 df Au 13.429331 25.558902 15.616573 0.003201 -0.002535 0.000478 df Au 10.447253 17.570204 10.800721 0.004406 0.000102 -0.000165 df S 7.179717 14.896718 9.001032 0.000173 -0.000318 0.000580 df S 12.739408 29.661955 17.585530 -0.000299 -0.000036 -0.000044 df Au 10.726348 11.934828 18.555243 -0.000028 -0.000644 -0.000375 df Au 10.552068 12.328273 7.723171 -0.000175 0.000181 -0.000022 df Au 16.977700 29.310101 18.827018 0.000100 0.000007 0.000016 df Au 17.469661 29.428695 7.724135 0.000094 0.000062 -0.000116 df Au 28.857082 15.323741 18.764772 0.000064 0.000328 -0.000202 df Au 28.792895 15.002174 7.785368 0.000017 0.000132 -0.000024 df Au 20.817656 10.034220 7.166751 0.000551 -0.000298 0.000564 df S 20.219416 5.978989 8.931258 -0.000113 -0.000067 0.000258 df Au 20.927214 6.461031 13.281012 -0.000076 0.000132 0.000233 df Au 19.866505 9.835171 19.357366 0.000270 -0.000122 -0.000347 df S 21.704111 6.154720 17.634706 0.000137 0.000537 -0.000073 df Au 25.635665 24.986030 7.147407 -0.000600 0.000056 -0.000010 df S 29.410818 26.504647 8.976398 -0.000191 0.000306 0.000095 df Au 28.650029 26.804914 13.334149 0.000220 -0.000334 -0.000191 df Au 26.170057 24.253824 19.427536 0.000276 0.000002 -0.000540 df S 28.442785 27.666079 17.679724 -0.000128 -0.000117 -0.000027 df Au 10.350245 21.722298 7.083566 0.000004 -0.000291 0.000453 df S 7.107479 24.246999 8.821679 0.000151 -0.000041 -0.000048 df Au 7.140110 23.395841 13.173283 -0.000320 -0.000001 -0.000080 df Au 10.541795 22.482013 19.295233 0.000009 -0.000021 -0.000438 df S 6.462658 22.790531 17.512957 0.000359 -0.000186 0.000170 df Au 18.918963 18.911467 13.221386 0.000218 0.000215 0.000129 df C 5.935765 16.250467 6.046098 -0.000496 0.000184 -0.000636 df C 12.995287 6.462633 7.052733 -0.000052 -0.000216 -0.000368 df C 5.414286 15.423785 18.881591 -0.000641 -0.000040 0.000318 df C 13.651987 6.665921 20.399324 -0.000297 -0.000042 0.000378 df C 5.176903 25.848399 18.538441 -0.000233 0.001125 0.000254 df C 4.095677 22.877308 7.773283 -0.000319 -0.000266 -0.000040 df C 15.267225 21.646434 3.179863 0.000201 -0.000016 0.000006 df C 14.210737 19.215688 23.218221 0.000171 -0.000254 0.000078 df C 10.925325 29.394362 20.539879 0.000567 -0.000064 -0.000106 df C 22.626843 32.156129 19.395633 0.000294 0.000643 0.000248 df C 23.190824 31.483940 6.105992 -0.000428 -0.000001 0.000257 df C 11.178456 30.240295 6.954352 -0.000902 0.000677 -0.000288 df C 23.104722 20.790385 3.209485 0.000212 0.000126 -0.000388 df C 29.706843 29.824300 8.014810 -0.000203 0.000666 -0.000099 df C 31.722863 27.357804 18.768643 0.000056 -0.000348 -0.000071 df C 21.447155 22.685308 23.230790 -0.000792 -0.000058 -0.000243 df C 32.047437 20.502534 20.434407 -0.000465 -0.000757 -0.000956 df C 28.427256 8.995292 19.427355 0.000083 -0.000289 -0.000184 df C 27.723573 9.052583 6.036680 0.000148 -0.000062 -0.000039 df C 32.714610 19.962415 7.262442 0.000859 0.000347 -0.000035 df C 18.444652 14.283170 3.210725 -0.000811 0.000168 -0.000568 df C 22.912626 4.057214 7.885620 -0.000287 0.000080 0.000243 df C 19.678318 3.498230 18.588673 -0.000356 -0.000776 -0.000267 df C 20.764593 14.674987 23.222860 0.000418 0.000081 -0.000081 df H 5.504327 14.707966 4.733625 0.000253 0.000762 0.000203 df H 7.296472 17.555408 5.195393 -0.000611 -0.000459 0.000493 df H 4.195049 17.265088 6.522042 0.000616 -0.000200 -0.000099 df H 12.065620 6.251240 8.889192 -0.000122 -0.000112 -0.000198 df H 14.728989 5.327679 7.001296 0.000022 0.000196 -0.000161 df H 11.712530 5.880464 5.530924 0.000023 -0.000033 -0.000058 df H 4.512622 14.217142 20.306151 0.000124 0.000125 -0.000048 df H 5.181643 14.602248 16.996528 -0.000143 0.000044 0.000140 df H 4.593699 17.325827 18.929010 0.000255 -0.000327 0.000040 df H 14.265194 4.733086 19.968229 0.000185 -0.000222 -0.000182 df H 12.029717 6.597409 21.687083 0.000264 -0.000325 0.000154 df H 15.212832 7.720866 21.261201 0.000318 -0.000330 -0.000019 df H 5.131955 25.856874 20.609529 0.000075 -0.000300 -0.000286 df H 3.251611 26.001745 17.786775 0.000212 -0.000187 0.000038 df H 6.335637 27.407228 17.834367 -0.000135 -0.000394 0.000032 df H 3.830339 20.983488 8.556909 -0.000075 0.000221 0.000003 df H 4.111475 22.805976 5.702562 0.000169 0.000062 0.000139 df H 2.581399 24.133361 8.427512 0.000034 0.000193 0.000083 df H 14.043487 22.518329 1.752082 0.000099 0.000031 0.000052 df H 16.822926 20.638511 2.252552 0.000082 0.000497 0.000167 df H 16.043041 23.099555 4.428325 0.000214 -0.000110 -0.000205 df H 16.087116 18.827305 24.008599 -0.000236 -0.000090 0.000153 df H 13.638116 17.650384 21.993987 -0.000094 -0.000157 0.000076 df H 12.840224 19.448986 24.755948 0.000253 -0.000298 -0.000016 df H 11.100163 27.502429 21.364968 -0.000334 -0.000136 -0.000159 df H 8.939693 29.775486 20.079252 -0.000407 0.000160 0.000052 df H 11.603441 30.831424 21.870019 -0.000367 -0.000145 0.000011 df H 21.944396 32.943512 17.609417 -0.000049 -0.000103 0.000510 df H 24.681408 31.902935 19.316477 -0.000740 0.000226 -0.000114 df H 22.118642 33.406778 20.969114 0.000387 -0.000057 -0.000278 df H 22.062703 32.566776 4.746801 0.000329 -0.000227 0.000062 df H 23.715355 29.646854 5.306233 0.000265 0.000275 0.000413 df H 24.905704 32.547016 6.581616 0.000558 -0.000374 -0.000105 df H 9.325926 29.312377 6.924021 0.000283 -0.000035 0.000099 df H 11.338202 31.596552 5.393970 0.000108 -0.000220 -0.000032 df H 11.463646 31.192908 8.766486 -0.000032 -0.000337 -0.000367 df H 24.269952 21.458345 1.629136 0.000334 0.000001 -0.000100 df H 21.417460 19.819719 2.493762 -0.000677 -0.000294 0.000143 df H 24.196233 19.488262 4.391147 0.000428 -0.000490 0.000197 df H 29.796674 29.887833 5.946137 0.000230 -0.000149 0.000423 df H 31.473287 30.543653 8.822690 -0.000753 -0.000524 -0.000265 df H 28.111316 30.940527 8.703197 0.000396 -0.000305 -0.000280 df H 32.776260 28.998291 18.062797 -0.000007 0.000149 0.000406 df H 32.581766 25.612210 18.072061 0.000163 0.000240 0.000150 df H 31.708499 27.376139 20.840520 -0.000026 0.000277 -0.000148 df H 20.200508 21.261658 24.071164 0.000345 0.000850 -0.000270 df H 20.354552 23.895121 21.964716 0.000661 -0.000402 0.000447 df H 22.317411 23.827206 24.722050 -0.000474 -0.000571 -0.000804 df H 33.481099 21.924715 19.959797 0.000291 0.000604 -0.000157 df H 32.835310 19.166393 21.809803 -0.000068 -0.000019 0.000420 df H 30.373081 21.438527 21.221206 -0.000137 0.000773 0.000119 df H 29.334851 9.042552 17.571551 -0.000071 -0.000770 0.001000 df H 27.177662 7.348299 19.555263 0.000799 0.000652 0.000097 df H 29.861754 8.920776 20.919610 -0.000722 0.000135 -0.000645 df H 27.744364 7.029794 6.488559 -0.000104 0.000302 0.000057 df H 29.267558 9.482229 4.722657 -0.000214 0.000140 0.000052 df H 25.899859 9.559354 5.197149 -0.000000 -0.000567 0.000268 df H 32.917208 22.024865 7.220428 0.000243 -0.000311 0.000033 df H 33.847847 19.096010 5.759026 -0.000441 0.000052 0.000190 df H 33.299649 19.225459 9.104081 0.000066 -0.000068 -0.000351 df H 18.358333 12.831982 1.734070 -0.000318 0.000504 0.000137 df H 18.495006 16.163415 2.345178 0.000102 -0.000680 0.000280 df H 16.793646 14.135553 4.444690 0.000528 -0.000165 -0.000179 df H 22.869328 3.964295 5.814819 0.000097 -0.000308 -0.000079 df H 22.672276 2.156639 8.679237 -0.000132 -0.000073 -0.000164 df H 24.700479 4.873832 8.526281 0.000149 0.000084 -0.000250 df H 19.675933 3.410328 20.659179 0.000157 -0.000056 -0.000186 df H 20.509919 1.766923 17.809048 -0.000133 0.000254 0.000173 df H 17.753564 3.743095 17.878624 -0.000103 0.000031 0.000418 df H 22.403955 15.026118 22.013616 0.000242 0.000060 -0.000177 df H 21.263661 13.340144 24.727663 -0.000073 0.000329 -0.000176 df H 20.121081 16.458993 24.055882 -0.000101 -0.000700 -0.000101 df binding energy -20.8300043Ha -566.81350eV -13071.286kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0910474Ha Electrostatic = -1.0031240Ha Exchange-correlation = 7.3515681Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3933233Ha ===================== Total DFT-D energy = -18979.0124143Ha Total Energy Binding E Time Iter Ef -18979.012414Ha -20.8300043Ha 176.7m 15 Df binding energy extrapolated to T=0K -20.8300043 Ha -566.81350 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 189 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.864978 11.181400 9.348302 2 S 7.629790 11.755197 11.366911 3 Au 8.392348 9.855378 4.636759 4 S 7.097151 10.211417 2.612397 5 Au 9.542010 12.857358 7.018821 6 Au 11.550869 14.104128 8.581012 7 Au 7.262628 13.423918 5.443526 8 Au 7.768608 8.179909 6.985231 9 Au 5.677673 9.335007 8.525532 10 Au 8.455359 5.914959 5.424945 11 Au 12.352654 11.929825 7.024808 12 Au 14.468438 10.744810 8.301851 13 Au 11.638764 14.259291 5.768362 14 Au 14.339278 10.702737 5.496057 15 Au 7.175889 11.096766 6.974806 16 S 4.641006 8.327567 10.440559 17 S 15.546830 10.176999 3.493068 18 Au 12.698545 8.968819 7.030208 19 Au 11.586562 10.368190 9.362248 20 S 12.683026 11.116679 11.399334 21 Au 10.698642 11.499159 4.664298 22 S 11.646712 12.465184 2.646411 23 Au 12.737334 6.587317 8.573475 24 S 11.301922 16.461128 4.781941 25 S 11.235842 15.364003 10.595627 26 Au 10.484565 7.008460 6.980831 27 S 14.007285 6.247333 10.580453 28 Au 12.882322 6.477106 5.756416 29 S 14.963716 5.701196 4.765779 30 S 16.557049 9.947857 9.261712 31 Au 8.402137 5.732087 8.241178 32 S 6.689324 4.291183 9.206297 33 S 7.368903 5.161871 3.419071 34 S 7.178628 14.692903 3.410411 35 Au 9.512917 8.433263 9.330970 36 S 9.577815 7.068581 11.342265 37 Au 10.979407 8.685147 4.644544 38 S 11.325393 7.345896 2.638690 39 Au 7.106496 13.525188 8.263934 40 Au 5.528448 9.297752 5.715496 41 S 3.799342 7.883004 4.763141 42 S 6.741405 15.696431 9.305861 43 Au 5.676139 6.315639 9.819012 44 Au 5.583914 6.523841 4.086926 45 Au 8.984212 15.510238 9.962829 46 Au 9.244546 15.572995 4.087436 47 Au 15.270510 8.108974 9.929890 48 Au 15.236544 7.938809 4.119839 49 Au 11.016229 5.309880 3.792481 50 S 10.699654 3.163945 4.726218 51 Au 11.074205 3.419030 7.028009 52 Au 10.512902 5.204548 10.243477 53 S 11.485321 3.256938 9.331885 54 Au 13.565810 13.222037 3.782245 55 S 15.563535 14.025655 4.750105 56 Au 15.160942 14.184550 7.056128 57 Au 13.848598 12.834571 10.280609 58 S 15.051274 14.640258 9.355707 59 Au 5.477114 11.494945 3.748462 60 S 3.761116 12.830959 4.668232 61 Au 3.778383 12.380546 6.971001 62 Au 5.578478 11.896969 10.210597 63 S 3.419891 12.060230 9.267458 64 Au 10.011484 10.007517 6.996456 65 C 3.141072 8.599377 3.199457 66 C 6.876810 3.419878 3.732145 67 C 2.865117 8.161915 9.991708 68 C 7.224320 3.527454 10.794857 69 C 2.739499 13.678384 9.810120 70 C 2.167339 12.106150 4.113444 71 C 8.079067 11.454799 1.682711 72 C 7.519998 10.168504 12.286553 73 C 5.781433 15.554827 10.869236 74 C 11.973610 17.016291 10.263727 75 C 12.272056 16.660583 3.231152 76 C 5.915384 16.002475 3.680085 77 C 12.226493 11.001798 1.698386 78 C 15.720184 15.782340 4.241255 79 C 16.787016 14.477127 9.931938 80 C 11.349346 12.004548 12.293205 81 C 16.958773 10.849474 10.813422 82 C 15.043056 4.760104 10.280514 83 C 14.670683 4.790421 3.194473 84 C 17.311826 10.563655 3.843119 85 C 9.760489 7.558328 1.699042 86 C 12.124840 2.146985 4.172890 87 C 10.413317 1.851184 9.836702 88 C 10.988150 7.765669 12.289008 89 H 2.912764 7.783121 2.504926 90 H 3.861127 9.289922 2.749284 91 H 2.219924 9.136291 3.451316 92 H 6.384851 3.308014 4.703958 93 H 7.794245 2.819286 3.704926 94 H 6.198004 3.111807 2.926839 95 H 2.387977 7.523388 10.745552 96 H 2.742007 7.727177 8.994175 97 H 2.430881 9.168433 10.016800 98 H 7.548816 2.504641 10.566732 99 H 6.365852 3.491198 11.476310 100 H 8.050284 4.085707 11.250943 101 H 2.715714 13.682869 10.906093 102 H 1.720678 13.759531 9.412356 103 H 3.352675 14.503280 9.437541 104 H 2.026928 11.103984 4.528121 105 H 2.175699 12.068403 3.017666 106 H 1.366017 12.770825 4.459648 107 H 7.431493 11.916186 0.927162 108 H 8.902309 10.921430 1.191999 109 H 8.489612 12.223758 2.343368 110 H 8.512935 9.962980 12.704804 111 H 7.216980 9.340181 11.638717 112 H 6.794754 10.291960 13.100283 113 H 5.873953 14.553659 11.305854 114 H 4.730682 15.756509 10.625483 115 H 6.140277 16.315287 11.573116 116 H 11.612474 17.432956 9.318502 117 H 13.060839 16.882306 10.221839 118 H 11.704681 17.678106 11.096377 119 H 11.675079 17.233595 2.511899 120 H 12.549625 15.688439 2.807938 121 H 13.179531 17.223139 3.482841 122 H 4.935067 15.511442 3.664034 123 H 5.999918 16.720175 2.854366 124 H 6.066300 16.506576 4.639024 125 H 12.843105 11.355267 0.862102 126 H 11.333632 10.488144 1.319642 127 H 12.804095 10.312744 2.323695 128 H 15.767721 15.815960 3.146560 129 H 16.654946 16.163005 4.668767 130 H 14.875868 16.373022 4.605534 131 H 17.344450 15.345235 9.558420 132 H 17.241528 13.553398 9.563323 133 H 16.779415 14.486829 11.028328 134 H 10.689648 11.251185 12.737912 135 H 10.771165 12.644753 11.623227 136 H 11.809865 12.608815 13.082346 137 H 17.717435 11.602060 10.562270 138 H 17.375698 10.142418 11.541251 139 H 16.072742 11.344780 11.229779 140 H 15.523335 4.785113 9.298464 141 H 14.381799 3.888552 10.348199 142 H 15.802159 4.720672 11.070181 143 H 14.681685 3.720007 3.433598 144 H 15.487725 5.017779 2.499122 145 H 13.705615 5.058592 2.750213 146 H 17.419037 11.655057 3.820886 147 H 17.911509 10.105173 3.047545 148 H 17.621416 10.173675 4.817672 149 H 9.714812 6.790393 0.917631 150 H 9.787136 8.553311 1.241015 151 H 8.886815 7.480212 2.352029 152 H 12.101927 2.097815 3.077070 153 H 11.997652 1.141244 4.592855 154 H 13.070930 2.579121 4.511914 155 H 10.412056 1.804668 10.932366 156 H 10.853382 0.935015 9.424143 157 H 9.394782 1.980761 9.460960 158 H 11.855662 7.951479 11.649104 159 H 11.252245 7.059300 13.085316 160 H 10.647617 8.709724 12.729825 ---------------------------------------------------------------------- Energy is -20.830004282 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.346 4.544 Dihedral: 7 39 9 40 -6.297 -5.496 Dihedral: 40 9 31 10 5.987 5.258 Dihedral: 10 31 23 28 -6.205 -5.341 Dihedral: 28 23 12 14 5.686 4.829 Dihedral: 14 12 6 13 -5.978 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 189 -18979.0124143 -0.0001360 0.001125 0.024529 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618856Ha -20.4364457Ha 1.44E-02 176.8m 1 Ef -18978.612278Ha -20.4298680Ha 1.12E-02 176.9m 2 Ef -18978.619880Ha -20.4374697Ha 2.49E-03 176.9m 3 Ef -18978.619179Ha -20.4367692Ha 1.23E-03 176.9m 4 Ef -18978.619063Ha -20.4366525Ha 8.25E-04 177.0m 5 Ef -18978.619024Ha -20.4366140Ha 5.62E-04 177.0m 6 Ef -18978.619021Ha -20.4366111Ha 9.09E-05 177.1m 7 Ef -18978.619041Ha -20.4366313Ha 3.81E-05 177.1m 8 Ef -18978.619046Ha -20.4366356Ha 1.92E-05 177.2m 9 Ef -18978.619047Ha -20.4366372Ha 1.06E-05 177.2m 10 Ef -18978.619048Ha -20.4366379Ha 6.34E-06 177.3m 11 Ef -18978.619049Ha -20.4366387Ha 2.65E-06 177.3m 12 Ef -18978.619049Ha -20.4366391Ha 1.24E-06 177.4m 13 Ef -18978.619049Ha -20.4366393Ha 7.33E-07 177.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16828Ha -4.579eV Energy of Lowest Unoccupied Molecular Orbital: -0.11531Ha -3.138eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.750266 21.130684 17.658043 -0.000023 0.000072 -0.000159 df S 14.416682 22.201783 21.479646 0.000053 -0.000357 0.000067 df Au 15.859689 18.623953 8.764363 0.000204 0.000252 -0.000561 df S 13.414676 19.300596 4.934732 0.000275 0.000033 0.000075 df Au 18.031309 24.294754 13.262695 -0.000204 -0.000353 0.000055 df Au 21.827140 26.651384 16.212711 0.001472 0.004277 0.000583 df Au 13.725064 25.367001 10.284946 -0.002553 0.003418 -0.000896 df Au 14.673218 15.454810 13.204198 0.000162 0.000128 0.000330 df Au 10.730327 17.644095 16.110989 -0.004417 0.000030 0.000058 df Au 15.979334 11.175938 10.257347 -0.001037 -0.003945 0.000025 df Au 23.339649 22.542759 13.270049 0.000390 -0.000241 -0.000339 df Au 27.338727 20.313076 15.689070 -0.004667 -0.000863 0.000484 df Au 21.990320 26.943075 10.895877 -0.002077 -0.003909 0.000073 df Au 27.095838 20.227613 10.387498 0.004473 0.000697 0.000361 df Au 13.556383 20.972173 13.180861 -0.000114 0.000505 0.000003 df S 8.760625 15.740661 19.728418 0.000239 -0.000045 0.000260 df S 29.385983 19.239927 6.601204 -0.000181 0.000400 -0.000054 df Au 24.005331 16.948178 13.284449 -0.000170 0.000189 0.000103 df Au 21.894437 19.595656 17.687463 0.000357 0.000088 -0.000140 df S 23.965368 21.014601 21.539703 0.000288 0.000296 -0.000083 df Au 20.213916 21.731660 8.812829 -0.000184 0.000061 -0.000054 df S 22.015053 23.549112 4.998488 -0.000324 -0.000267 0.000237 df Au 24.066172 12.442882 16.200479 0.002515 -0.003787 0.000479 df S 21.353299 31.101239 9.025188 0.000324 0.000164 0.000176 df S 21.239774 29.035493 20.018499 0.000002 -0.000634 -0.000100 df Au 19.812131 13.246769 13.190016 -0.000498 -0.000006 -0.000503 df S 26.470047 11.798811 19.993474 0.000231 0.000195 0.000254 df Au 24.342656 12.232347 10.879754 -0.002577 0.003838 -0.000334 df S 28.272510 10.780606 8.993338 0.000051 0.000094 0.000056 df S 31.279736 18.802548 17.511076 -0.000170 -0.000132 -0.000084 df Au 15.881227 10.833381 15.575818 0.001455 0.004506 0.000024 df S 12.645039 8.116260 17.410353 -0.000127 -0.000198 -0.000138 df S 13.927623 9.745359 6.467948 0.000329 0.000043 0.000358 df S 13.557311 27.767143 6.445007 0.000068 -0.000681 0.000120 df Au 17.980741 15.932427 17.631613 0.000019 0.000120 -0.000048 df S 18.106228 13.359573 21.433172 -0.000470 0.000666 -0.000706 df Au 20.747501 16.411070 8.774495 0.000099 0.000272 -0.000065 df S 21.396114 13.878575 4.987833 0.000053 0.000243 0.000259 df Au 13.430542 25.554587 15.616918 0.003328 -0.002970 0.000198 df Au 10.443373 17.573585 10.800516 0.004237 0.000049 -0.000142 df S 7.186367 14.899926 8.988557 0.000348 -0.000185 0.000554 df S 12.744757 29.655852 17.597935 -0.000196 0.000029 0.000114 df Au 10.726867 11.946156 18.558942 -0.000149 -0.000099 -0.000300 df Au 10.558023 12.324908 7.721355 0.000014 0.000078 -0.000014 df Au 16.984569 29.306214 18.829929 0.000240 -0.000009 -0.000011 df Au 17.464389 29.423305 7.721517 0.000100 0.000055 0.000008 df Au 28.849007 15.322349 18.766591 -0.000113 0.000229 -0.000142 df Au 28.789842 15.009305 7.782249 -0.000096 -0.000138 0.000112 df Au 20.815681 10.030369 7.166677 0.000559 -0.000276 0.000514 df S 20.228600 5.973663 8.931225 0.000017 -0.000086 0.000319 df Au 20.927289 6.456755 13.281424 -0.000153 0.000136 0.000192 df Au 19.868177 9.832989 19.360460 0.000103 0.000076 -0.000167 df S 21.699159 6.146693 17.635815 0.000380 0.000180 -0.000213 df Au 25.640127 24.985936 7.143113 -0.000438 0.000101 -0.000066 df S 29.408512 26.515477 8.973236 -0.000190 0.000281 -0.000234 df Au 28.652364 26.808883 13.334416 0.000234 -0.000326 -0.000265 df Au 26.170758 24.258687 19.430705 0.000255 0.000002 -0.000515 df S 28.453373 27.662724 17.685192 0.000084 -0.000280 0.000589 df Au 10.348341 21.724643 7.081096 -0.000282 -0.000074 0.000594 df S 7.101635 24.242303 8.818035 0.000040 -0.000267 -0.000136 df Au 7.141745 23.399494 13.171737 -0.000251 -0.000045 0.000002 df Au 10.540224 22.477596 19.295708 0.000047 -0.000042 -0.000389 df S 6.461846 22.801401 17.511232 0.000202 -0.000108 -0.000055 df Au 18.920365 18.908537 13.219579 0.000326 0.000336 0.000203 df C 5.945930 16.251474 6.031045 -0.000531 0.000251 -0.000702 df C 12.998087 6.456036 7.066539 0.000008 0.000035 -0.000392 df C 5.407908 15.425985 18.864434 -0.000620 -0.000002 0.000223 df C 13.651411 6.677202 20.416964 -0.000183 -0.000180 0.000403 df C 5.189607 25.863170 18.538179 -0.000056 0.000702 0.000243 df C 4.094306 22.861160 7.776987 0.000000 -0.000090 -0.000005 df C 15.271912 21.649892 3.181209 0.000169 -0.000023 0.000078 df C 14.209664 19.205837 23.215962 0.000172 0.000110 -0.000116 df C 10.934923 29.386565 20.554643 0.000446 -0.000048 -0.000219 df C 22.629841 32.156789 19.385808 0.000131 0.000309 0.000267 df C 23.184740 31.475190 6.092343 -0.000232 -0.000035 0.000210 df C 11.175938 30.243040 6.968620 -0.000727 0.000492 -0.000197 df C 23.108465 20.785397 3.210853 -0.000089 0.000519 0.000113 df C 29.693432 29.836438 8.015930 -0.000312 0.000156 -0.000053 df C 31.732119 27.343017 18.766610 -0.000281 -0.000214 -0.000156 df C 21.440189 22.691177 23.227266 -0.000829 0.000047 -0.000037 df C 32.035297 20.499815 20.448826 -0.000361 -0.000564 -0.000917 df C 28.427381 8.988532 19.418015 0.000100 -0.000429 -0.000215 df C 27.717014 9.064658 6.019475 0.000069 -0.000291 -0.000267 df C 32.717180 19.967055 7.274962 0.000369 0.000221 0.000011 df C 18.437490 14.282117 3.215276 -0.000835 0.000113 -0.000606 df C 22.929281 4.061310 7.888499 -0.000296 0.000036 0.000151 df C 19.660545 3.499686 18.585677 -0.000332 -0.000591 -0.000192 df C 20.773593 14.676790 23.217320 0.000220 -0.000046 -0.000223 df H 5.517151 14.708017 4.719187 0.000148 0.000840 0.000282 df H 7.307969 17.556751 5.183189 -0.000538 -0.000491 0.000566 df H 4.202328 17.263123 6.502480 0.000565 -0.000300 -0.000166 df H 12.065132 6.249854 8.901620 -0.000022 -0.000107 -0.000285 df H 14.731264 5.319873 7.023078 -0.000043 0.000126 -0.000110 df H 11.718893 5.867918 5.544088 0.000047 -0.000076 -0.000064 df H 4.502540 14.220523 20.288708 0.000144 -0.000036 0.000232 df H 5.185594 14.601084 16.978937 -0.000088 -0.000003 -0.000079 df H 4.585099 17.328264 18.904480 0.000076 -0.000018 -0.000020 df H 14.256880 4.740395 19.991294 0.000188 -0.000326 -0.000198 df H 12.028074 6.619691 21.704317 0.000133 -0.000273 0.000205 df H 15.216038 7.729543 21.275862 0.000362 -0.000265 0.000037 df H 5.142817 25.874596 20.609345 -0.000076 -0.000144 -0.000267 df H 3.264658 26.026041 17.788560 0.000340 -0.000077 0.000167 df H 6.351549 27.419912 17.833947 -0.000212 -0.000244 0.000025 df H 3.835778 20.968894 8.566738 -0.000080 0.000261 0.000043 df H 4.105118 22.783655 5.706468 0.000051 0.000054 0.000169 df H 2.574891 24.112203 8.428738 -0.000005 0.000097 -0.000015 df H 14.049860 22.519704 1.751058 0.000143 -0.000027 0.000126 df H 16.829890 20.642601 2.256624 0.000099 0.000428 0.000120 df H 16.043218 23.104880 4.430065 0.000141 -0.000107 -0.000226 df H 16.087025 18.816292 24.004466 -0.000100 -0.000066 0.000195 df H 13.634523 17.640936 21.992343 -0.000150 -0.000118 0.000059 df H 12.840616 19.438627 24.755548 0.000167 -0.000316 0.000055 df H 11.108347 27.493551 21.376739 -0.000321 0.000008 -0.000143 df H 8.949238 29.771796 20.098882 -0.000360 0.000133 0.000089 df H 11.617809 30.819067 21.887392 -0.000387 -0.000214 0.000085 df H 21.942977 32.940771 17.599464 -0.000092 -0.000145 0.000422 df H 24.685167 31.906473 19.302332 -0.000555 0.000223 -0.000156 df H 22.123528 33.409836 20.958961 0.000320 0.000075 -0.000085 df H 22.051924 32.552533 4.732475 0.000279 -0.000103 0.000113 df H 23.713131 29.636566 5.297597 0.000247 0.000078 0.000396 df H 24.895932 32.545798 6.564732 0.000531 -0.000260 -0.000095 df H 9.321388 29.318490 6.945123 0.000192 -0.000043 0.000088 df H 11.329985 31.601148 5.409077 0.000117 -0.000197 -0.000041 df H 11.470156 31.194528 8.779882 0.000018 -0.000291 -0.000384 df H 24.278823 21.450093 1.632433 0.000510 -0.000037 -0.000113 df H 21.422154 19.815240 2.491697 -0.000709 -0.000343 0.000142 df H 24.197833 19.481442 4.391500 0.000392 -0.000339 -0.000042 df H 29.782941 29.902081 5.946179 0.000236 -0.000194 0.000031 df H 31.459048 30.560296 8.824980 -0.000417 -0.000384 -0.000041 df H 28.095441 30.950557 8.706419 0.000076 0.000069 -0.000106 df H 32.791612 28.979081 18.059616 0.000039 0.000073 0.000369 df H 32.585990 25.594838 18.070071 0.000234 0.000262 0.000213 df H 31.720340 27.360179 20.838158 -0.000104 0.000209 -0.000294 df H 20.190745 21.266344 24.063113 0.000135 0.000677 -0.000213 df H 20.350874 23.900823 21.957779 0.000652 -0.000344 0.000362 df H 22.306387 23.834215 24.720528 -0.000458 -0.000417 -0.000730 df H 33.472127 21.920486 19.982797 0.000179 0.000408 0.000003 df H 32.818611 19.160460 21.822787 -0.000134 0.000206 0.000310 df H 30.360873 21.434829 21.235424 -0.000005 0.000659 0.000135 df H 29.332879 9.040898 17.560301 0.000085 -0.000656 0.000695 df H 27.176506 7.341419 19.546233 0.000541 0.000426 0.000187 df H 29.863811 8.913171 20.909153 -0.000622 0.000213 -0.000468 df H 27.743463 7.040340 6.464810 -0.000027 0.000204 0.000056 df H 29.258740 9.503325 4.706398 -0.000327 0.000197 0.000186 df H 25.892207 9.572366 5.182937 0.000030 -0.000481 0.000216 df H 32.923447 22.029628 7.235986 0.000323 -0.000212 0.000043 df H 33.854787 19.102341 5.773366 -0.000446 0.000038 0.000070 df H 33.298035 19.228643 9.117685 0.000137 -0.000031 -0.000257 df H 18.349110 12.835872 1.733983 -0.000373 0.000577 0.000083 df H 18.484865 16.164756 2.355372 0.000082 -0.000750 0.000304 df H 16.789681 14.130530 4.452408 0.000692 -0.000123 -0.000163 df H 22.886689 3.967435 5.817581 0.000074 -0.000219 -0.000155 df H 22.696362 2.161130 8.685730 -0.000113 -0.000088 -0.000019 df H 24.713311 4.885915 8.529629 0.000111 0.000090 -0.000232 df H 19.655008 3.408373 20.655623 0.000132 -0.000113 -0.000339 df H 20.485949 1.766680 17.805064 -0.000263 0.000515 0.000218 df H 17.737271 3.749247 17.873576 -0.000050 -0.000168 0.000458 df H 22.410949 15.028888 22.005156 0.000342 0.000014 -0.000195 df H 21.278781 13.342023 24.720725 0.000062 0.000243 -0.000111 df H 20.130282 16.460808 24.051700 -0.000206 -0.000551 -0.000072 df binding energy -20.8301193Ha -566.81663eV -13071.358kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.1294228Ha Electrostatic = -0.9651374Ha Exchange-correlation = 7.3519986Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3934799Ha ===================== Total DFT-D energy = -18979.0125294Ha Total Energy Binding E Time Iter Ef -18979.012529Ha -20.8301193Ha 177.7m 15 Df binding energy extrapolated to T=0K -20.8301193 Ha -566.81663 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 190 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.863859 11.181876 9.344234 2 S 7.628979 11.748678 11.366539 3 Au 8.392586 9.855371 4.637901 4 S 7.098741 10.213436 2.611348 5 Au 9.541758 12.856230 7.018316 6 Au 11.550425 14.103305 8.579397 7 Au 7.262991 13.423639 5.442559 8 Au 7.764732 8.178333 6.987361 9 Au 5.678244 9.336853 8.525568 10 Au 8.455899 5.914052 5.427954 11 Au 12.350810 11.929114 7.022208 12 Au 14.467031 10.749217 8.302298 13 Au 11.636776 14.257661 5.765850 14 Au 14.338500 10.703992 5.496827 15 Au 7.173729 11.097996 6.975011 16 S 4.635923 8.329599 10.439829 17 S 15.550393 10.181331 3.493207 18 Au 12.703074 8.968589 7.029828 19 Au 11.586037 10.369575 9.359803 20 S 12.681927 11.120448 11.398320 21 Au 10.696744 11.499899 4.663548 22 S 11.649864 12.461653 2.645086 23 Au 12.735270 6.584490 8.572924 24 S 11.299679 16.458067 4.775924 25 S 11.239604 15.364921 10.593333 26 Au 10.484128 7.009888 6.979856 27 S 14.007345 6.243662 10.580091 28 Au 12.881579 6.473079 5.757318 29 S 14.961168 5.704851 4.759070 30 S 16.552524 9.949880 9.266462 31 Au 8.403984 5.732778 8.242368 32 S 6.691467 4.294940 9.213162 33 S 7.370181 5.157022 3.422691 34 S 7.174220 14.693739 3.410551 35 Au 9.514998 8.431078 9.330248 36 S 9.581403 7.069581 11.341946 37 Au 10.979105 8.684364 4.643263 38 S 11.322336 7.344226 2.639448 39 Au 7.107137 13.522905 8.264117 40 Au 5.526395 9.299540 5.715387 41 S 3.802861 7.884701 4.756540 42 S 6.744235 15.693201 9.312426 43 Au 5.676414 6.321634 9.820969 44 Au 5.587065 6.522061 4.085965 45 Au 8.987847 15.508181 9.964369 46 Au 9.241757 15.570142 4.086051 47 Au 15.266237 8.108238 9.930852 48 Au 15.234928 7.942582 4.118189 49 Au 11.015184 5.307843 3.792442 50 S 10.704514 3.161126 4.726201 51 Au 11.074244 3.416768 7.028227 52 Au 10.513786 5.203394 10.245114 53 S 11.482701 3.252690 9.332471 54 Au 13.568171 13.221988 3.779972 55 S 15.562314 14.031386 4.748432 56 Au 15.162178 14.186650 7.056269 57 Au 13.848969 12.837145 10.282286 58 S 15.056877 14.638483 9.358600 59 Au 5.476106 11.496186 3.747154 60 S 3.758023 12.828474 4.666303 61 Au 3.779249 12.382479 6.970183 62 Au 5.577646 11.894632 10.210849 63 S 3.419462 12.065982 9.266545 64 Au 10.012226 10.005967 6.995500 65 C 3.146451 8.599910 3.191492 66 C 6.878291 3.416387 3.739452 67 C 2.861742 8.163080 9.982629 68 C 7.224015 3.533423 10.804192 69 C 2.746222 13.686200 9.809982 70 C 2.166613 12.097605 4.115404 71 C 8.081548 11.456630 1.683423 72 C 7.519431 10.163291 12.285358 73 C 5.786512 15.550701 10.877049 74 C 11.975196 17.016640 10.258528 75 C 12.268836 16.655953 3.223929 76 C 5.914052 16.003928 3.687635 77 C 12.228473 10.999158 1.699110 78 C 15.713087 15.788763 4.241848 79 C 16.791914 14.469301 9.930862 80 C 11.345659 12.007654 12.291340 81 C 16.952349 10.848035 10.821053 82 C 15.043122 4.756526 10.275571 83 C 14.667212 4.796811 3.185369 84 C 17.313186 10.566110 3.849744 85 C 9.756699 7.557771 1.701451 86 C 12.133653 2.149152 4.174414 87 C 10.403912 1.851954 9.835117 88 C 10.992912 7.766623 12.286077 89 H 2.919550 7.783147 2.497286 90 H 3.867211 9.290633 2.742825 91 H 2.223776 9.135251 3.440964 92 H 6.384593 3.307280 4.710535 93 H 7.795449 2.815156 3.716453 94 H 6.201371 3.105169 2.933805 95 H 2.382641 7.525177 10.736322 96 H 2.744098 7.726561 8.984866 97 H 2.426330 9.169722 10.003820 98 H 7.544416 2.508509 10.578937 99 H 6.364983 3.502990 11.485430 100 H 8.051981 4.090298 11.258701 101 H 2.721462 13.692247 10.905996 102 H 1.727582 13.772388 9.413301 103 H 3.361095 14.509992 9.437319 104 H 2.029807 11.096261 4.533323 105 H 2.172335 12.056591 3.019733 106 H 1.362574 12.759628 4.460296 107 H 7.434866 11.916914 0.926620 108 H 8.905994 10.923594 1.194154 109 H 8.489705 12.226576 2.344290 110 H 8.512887 9.957153 12.702616 111 H 7.215079 9.335181 11.637847 112 H 6.794962 10.286478 13.100072 113 H 5.878284 14.548961 11.312083 114 H 4.735733 15.754556 10.635870 115 H 6.147880 16.308748 11.582309 116 H 11.611723 17.431506 9.313235 117 H 13.062828 16.884178 10.214354 118 H 11.707267 17.679724 11.091005 119 H 11.669376 17.226059 2.504318 120 H 12.548448 15.682995 2.803368 121 H 13.174360 17.222495 3.473907 122 H 4.932666 15.514677 3.675201 123 H 5.995570 16.722608 2.862360 124 H 6.069745 16.507433 4.646113 125 H 12.847800 11.350900 0.863846 126 H 11.336116 10.485773 1.318549 127 H 12.804942 10.309135 2.323882 128 H 15.760453 15.823500 3.146583 129 H 16.647412 16.171812 4.669978 130 H 14.867467 16.378329 4.607239 131 H 17.352574 15.335069 9.556737 132 H 17.243763 13.544205 9.562270 133 H 16.785681 14.478383 11.027078 134 H 10.684482 11.253665 12.733651 135 H 10.769219 12.647771 11.619556 136 H 11.804032 12.612523 13.081540 137 H 17.712687 11.599821 10.574441 138 H 17.366861 10.139279 11.548121 139 H 16.066282 11.342823 11.237303 140 H 15.522291 4.784237 9.292511 141 H 14.381188 3.884912 10.343421 142 H 15.803248 4.716647 11.064647 143 H 14.681208 3.725587 3.421030 144 H 15.483059 5.028943 2.490519 145 H 13.701566 5.065478 2.742692 146 H 17.422338 11.657577 3.829119 147 H 17.915182 10.108524 3.055134 148 H 17.620561 10.175359 4.824871 149 H 9.709931 6.792451 0.917584 150 H 9.781769 8.554020 1.246409 151 H 8.884716 7.477555 2.356113 152 H 12.111114 2.099476 3.078531 153 H 12.010398 1.143621 4.596290 154 H 13.077721 2.585515 4.513685 155 H 10.400982 1.803633 10.930485 156 H 10.840697 0.934887 9.422034 157 H 9.386159 1.984016 9.458289 158 H 11.859364 7.952945 11.644627 159 H 11.260246 7.060295 13.081644 160 H 10.652486 8.710684 12.727612 ---------------------------------------------------------------------- Energy is -20.830119329 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.291 4.544 Dihedral: 7 39 9 40 -6.327 -5.496 Dihedral: 40 9 31 10 5.992 5.258 Dihedral: 10 31 23 28 -6.210 -5.341 Dihedral: 28 23 12 14 5.686 4.829 Dihedral: 14 12 6 13 -5.975 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 190 -18979.0125294 -0.0001150 0.000917 0.018910 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618878Ha -20.4364675Ha 1.44E-02 177.8m 1 Ef -18978.612204Ha -20.4297938Ha 1.12E-02 177.8m 2 Ef -18978.619806Ha -20.4373963Ha 2.49E-03 177.8m 3 Ef -18978.619104Ha -20.4366939Ha 1.23E-03 177.9m 4 Ef -18978.618989Ha -20.4365788Ha 8.34E-04 177.9m 5 Ef -18978.618950Ha -20.4365398Ha 5.72E-04 178.0m 6 Ef -18978.618946Ha -20.4365359Ha 9.08E-05 178.0m 7 Ef -18978.618966Ha -20.4365562Ha 3.79E-05 178.1m 8 Ef -18978.618971Ha -20.4365605Ha 1.90E-05 178.1m 9 Ef -18978.618972Ha -20.4365620Ha 1.06E-05 178.2m 10 Ef -18978.618973Ha -20.4365628Ha 6.29E-06 178.2m 11 Ef -18978.618974Ha -20.4365637Ha 2.65E-06 178.3m 12 Ef -18978.618974Ha -20.4365642Ha 1.20E-06 178.3m 13 Ef -18978.618974Ha -20.4365644Ha 7.12E-07 178.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16825Ha -4.578eV Energy of Lowest Unoccupied Molecular Orbital: -0.11540Ha -3.140eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.747950 21.131326 17.652712 -0.000050 0.000262 -0.000462 df S 14.415270 22.192011 21.480241 0.000036 -0.000674 0.000245 df Au 15.860532 18.624596 8.766572 0.000356 0.000283 -0.000447 df S 13.417734 19.305022 4.932813 0.000351 0.000126 -0.000214 df Au 18.030849 24.294650 13.261549 -0.000153 -0.000304 0.000099 df Au 21.826371 26.648941 16.211100 0.001414 0.004194 0.000532 df Au 13.724644 25.364876 10.283788 -0.002540 0.003408 -0.000876 df Au 14.667458 15.451717 13.207403 -0.000035 -0.000030 0.000457 df Au 10.730640 17.646336 16.110754 -0.004277 0.000064 -0.000061 df Au 15.980734 11.173962 10.260790 -0.001007 -0.003975 0.000093 df Au 23.336513 22.542448 13.267724 0.000329 -0.000178 -0.000362 df Au 27.336664 20.320081 15.689586 -0.004727 -0.000868 0.000402 df Au 21.988956 26.940173 10.892152 -0.002120 -0.004020 0.000158 df Au 27.093723 20.231302 10.387710 0.004356 0.000712 0.000538 df Au 13.554083 20.972240 13.181088 -0.000195 0.000647 0.000183 df S 8.753992 15.744649 19.726971 0.000180 -0.000385 0.000285 df S 29.389137 19.244522 6.602092 0.000245 0.000440 -0.000176 df Au 24.012909 16.947457 13.283576 0.000101 0.000344 0.000114 df Au 21.893062 19.598524 17.684202 0.000309 0.000118 -0.000300 df S 23.963037 21.020895 21.538746 0.000540 0.000377 -0.000185 df Au 20.212223 21.733105 8.811646 -0.000314 0.000121 0.000096 df S 22.020193 23.543232 4.994175 -0.000170 -0.000600 -0.000062 df Au 24.063948 12.438171 16.198282 0.002466 -0.003876 0.000373 df S 21.350292 31.095830 9.016705 0.000085 0.000087 0.000125 df S 21.243904 29.036365 20.016376 -0.000033 -0.000258 -0.000140 df Au 19.811959 13.250049 13.189219 -0.000548 0.000014 -0.000477 df S 26.469454 11.794782 19.991658 0.000290 0.000274 0.000338 df Au 24.339534 12.226909 10.880232 -0.002608 0.003739 -0.000230 df S 28.267369 10.784191 8.983770 0.000102 0.000291 0.000045 df S 31.273637 18.807065 17.517483 -0.000139 -0.000087 -0.000279 df Au 15.884884 10.834018 15.577848 0.001492 0.004608 -0.000139 df S 12.649310 8.122478 17.421605 -0.000054 -0.000316 -0.000069 df S 13.929036 9.740068 6.472357 0.000092 -0.000005 0.000354 df S 13.551931 27.767977 6.444843 -0.000030 -0.000392 0.000034 df Au 17.984128 15.929682 17.630809 0.000082 -0.000103 -0.000032 df S 18.113120 13.361168 21.434296 -0.000212 0.000726 -0.000694 df Au 20.747668 16.410096 8.772446 0.000081 0.000156 -0.000214 df S 21.390619 13.875747 4.988068 -0.000154 0.000177 0.000307 df Au 13.430268 25.549137 15.617301 0.003420 -0.003284 -0.000012 df Au 10.441994 17.577047 10.799493 0.004211 0.000077 -0.000063 df S 7.190897 14.903915 8.978605 0.000332 -0.000025 0.000309 df S 12.748253 29.649037 17.606748 -0.000030 0.000044 0.000186 df Au 10.729047 11.955704 18.563610 -0.000231 0.000327 -0.000234 df Au 10.562741 12.323951 7.720117 0.000208 -0.000037 -0.000000 df Au 16.988611 29.301276 18.832072 0.000288 -0.000036 -0.000046 df Au 17.461062 29.417584 7.720187 0.000097 0.000040 0.000122 df Au 28.842550 15.322722 18.767475 -0.000265 0.000119 -0.000088 df Au 28.786029 15.013626 7.780217 -0.000165 -0.000244 0.000197 df Au 20.812723 10.027806 7.165187 0.000536 -0.000143 0.000419 df S 20.236029 5.969448 8.930422 0.000075 -0.000083 0.000344 df Au 20.927467 6.453453 13.281319 -0.000204 0.000139 0.000144 df Au 19.869496 9.831808 19.363856 -0.000069 0.000261 -0.000021 df S 21.694704 6.141124 17.636979 0.000466 -0.000192 -0.000241 df Au 25.644162 24.986484 7.137933 -0.000256 0.000163 -0.000081 df S 29.406509 26.524444 8.970373 -0.000208 0.000202 -0.000479 df Au 28.654299 26.812955 13.334469 0.000217 -0.000281 -0.000241 df Au 26.170125 24.263685 19.434291 0.000148 -0.000069 -0.000390 df S 28.462536 27.660819 17.688325 0.000218 -0.000338 0.000827 df Au 10.347246 21.727155 7.077232 -0.000368 0.000008 0.000611 df S 7.095653 24.238722 8.814093 -0.000100 -0.000388 -0.000151 df Au 7.142969 23.403306 13.169851 -0.000171 -0.000063 0.000072 df Au 10.538559 22.474103 19.297965 0.000119 -0.000065 -0.000300 df S 6.461184 22.810563 17.509482 -0.000010 0.000059 -0.000202 df Au 18.921207 18.906456 13.218292 0.000352 0.000388 0.000256 df C 5.953220 16.252820 6.020554 -0.000315 0.000161 -0.000312 df C 12.999547 6.453049 7.077557 0.000042 0.000209 -0.000288 df C 5.404823 15.427301 18.851874 -0.000382 -0.000001 0.000060 df C 13.651097 6.684150 20.430257 0.000034 -0.000310 0.000321 df C 5.198606 25.873643 18.538279 0.000150 0.000033 0.000131 df C 4.091762 22.848672 7.778123 0.000218 0.000126 0.000015 df C 15.277823 21.652823 3.181955 0.000078 0.000007 0.000154 df C 14.209417 19.197700 23.215881 0.000122 0.000282 -0.000238 df C 10.941236 29.380839 20.566128 0.000077 -0.000065 -0.000229 df C 22.630541 32.155578 19.378032 -0.000151 -0.000131 0.000227 df C 23.180214 31.468833 6.081468 0.000115 -0.000046 0.000155 df C 11.176834 30.244078 6.979498 -0.000268 0.000095 -0.000115 df C 23.111354 20.779837 3.210098 -0.000306 0.000547 0.000451 df C 29.684685 29.846551 8.016581 -0.000347 -0.000335 -0.000034 df C 31.740457 27.331824 18.766107 -0.000423 0.000013 -0.000157 df C 21.434307 22.694552 23.225543 -0.000452 0.000046 -0.000010 df C 32.027235 20.499265 20.460609 -0.000159 -0.000094 -0.000510 df C 28.427798 8.985405 19.410810 0.000025 -0.000300 -0.000164 df C 27.712140 9.071947 6.006785 -0.000021 -0.000368 -0.000333 df C 32.716505 19.969234 7.284176 -0.000195 0.000036 0.000058 df C 18.432087 14.282823 3.219273 -0.000470 -0.000040 -0.000309 df C 22.942870 4.064111 7.890068 -0.000172 -0.000063 0.000002 df C 19.648276 3.501185 18.583732 -0.000180 -0.000133 -0.000070 df C 20.780186 14.679268 23.215083 0.000006 -0.000164 -0.000406 df H 5.523312 14.707403 4.709996 -0.000022 0.000622 0.000159 df H 7.316870 17.557361 5.171915 -0.000275 -0.000302 0.000489 df H 4.207582 17.264394 6.488760 0.000241 -0.000227 -0.000144 df H 12.065446 6.250873 8.912231 0.000060 -0.000100 -0.000345 df H 14.732070 5.315649 7.038013 -0.000076 0.000079 -0.000096 df H 11.722019 5.861931 5.554855 0.000082 -0.000052 -0.000114 df H 4.497326 14.220973 20.274965 0.000133 -0.000146 0.000446 df H 5.189496 14.601807 16.965573 -0.000055 -0.000016 -0.000170 df H 4.578621 17.329049 18.889308 -0.000092 0.000222 -0.000024 df H 14.249640 4.744341 20.008000 0.000134 -0.000372 -0.000185 df H 12.025976 6.634489 21.716342 -0.000032 -0.000243 0.000255 df H 15.218047 7.733850 21.288313 0.000346 -0.000206 0.000048 df H 5.148796 25.886778 20.609942 -0.000177 0.000019 -0.000103 df H 3.274135 26.044951 17.788790 0.000313 0.000045 0.000212 df H 6.363172 27.430639 17.836693 -0.000188 0.000043 0.000007 df H 3.838844 20.956828 8.571295 -0.000109 0.000226 0.000092 df H 4.098282 22.767651 5.707544 -0.000055 0.000036 0.000125 df H 2.568037 24.094710 8.429172 -0.000033 -0.000003 -0.000087 df H 14.056878 22.521519 1.750360 0.000124 -0.000090 0.000178 df H 16.836416 20.643842 2.259005 0.000210 0.000268 0.000022 df H 16.047362 23.108675 4.431202 0.000118 -0.000036 -0.000168 df H 16.088243 18.808095 24.001968 0.000072 -0.000040 0.000214 df H 13.632242 17.633039 21.993052 -0.000184 -0.000064 0.000067 df H 12.841623 19.430761 24.756903 0.000072 -0.000302 0.000091 df H 11.114658 27.487289 21.386718 -0.000236 0.000054 -0.000134 df H 8.956109 29.770022 20.113569 -0.000235 0.000134 0.000095 df H 11.629635 30.811028 21.898893 -0.000339 -0.000193 0.000148 df H 21.941940 32.935635 17.590106 -0.000164 -0.000157 0.000268 df H 24.687083 31.907554 19.293906 -0.000247 0.000192 -0.000161 df H 22.124119 33.411467 20.950068 0.000241 0.000204 0.000175 df H 22.042663 32.542471 4.722025 0.000163 0.000036 0.000099 df H 23.710278 29.628765 5.289864 0.000183 -0.000165 0.000359 df H 24.887971 32.545743 6.552095 0.000476 -0.000123 -0.000048 df H 9.319598 29.323812 6.958127 0.000022 -0.000043 0.000060 df H 11.327930 31.605090 5.421712 0.000107 -0.000155 -0.000118 df H 11.475079 31.193821 8.791384 0.000007 -0.000195 -0.000312 df H 24.283020 21.441808 1.631665 0.000494 -0.000118 -0.000056 df H 21.426360 19.809706 2.489723 -0.000497 -0.000242 0.000170 df H 24.200287 19.476455 4.389897 0.000248 -0.000078 -0.000314 df H 29.774490 29.914543 5.945866 0.000213 -0.000194 -0.000329 df H 31.449620 30.573539 8.827714 -0.000072 -0.000224 0.000186 df H 28.084604 30.959963 8.707767 -0.000254 0.000431 0.000034 df H 32.805295 28.963244 18.056523 0.000056 0.000007 0.000302 df H 32.589526 25.580249 18.071394 0.000313 0.000196 0.000254 df H 31.729822 27.349182 20.837590 -0.000149 0.000112 -0.000324 df H 20.184268 21.266507 24.058867 -0.000223 0.000276 -0.000075 df H 20.343827 23.902951 21.953757 0.000420 -0.000112 0.000089 df H 22.296779 23.840030 24.720450 -0.000340 -0.000169 -0.000500 df H 33.465550 21.918157 19.999005 -0.000005 0.000102 0.000062 df H 32.807847 19.155923 21.831016 -0.000217 0.000367 0.000109 df H 30.351729 21.431319 21.246197 0.000137 0.000454 0.000023 df H 29.332952 9.043459 17.551323 0.000290 -0.000508 0.000164 df H 27.174810 7.337713 19.537026 0.000102 0.000030 0.000264 df H 29.865056 8.908746 20.903017 -0.000322 0.000270 -0.000082 df H 27.741395 7.046244 6.447378 0.000047 0.000038 0.000054 df H 29.254104 9.515530 4.695615 -0.000313 0.000223 0.000233 df H 25.887409 9.581258 5.170709 -0.000004 -0.000400 0.000169 df H 32.925507 22.032199 7.244930 0.000378 -0.000024 0.000058 df H 33.857837 19.103963 5.784850 -0.000387 -0.000023 -0.000114 df H 33.294504 19.232347 9.128889 0.000214 -0.000015 -0.000126 df H 18.340729 12.838954 1.734985 -0.000398 0.000478 -0.000091 df H 18.478603 16.167221 2.361002 0.000061 -0.000488 0.000157 df H 16.784792 14.130682 4.457914 0.000564 -0.000124 -0.000037 df H 22.901688 3.971401 5.819256 0.000034 -0.000133 -0.000126 df H 22.714765 2.163984 8.688617 -0.000064 -0.000033 0.000077 df H 24.723505 4.893410 8.533682 -0.000003 0.000021 -0.000213 df H 19.637495 3.408335 20.653656 0.000095 -0.000143 -0.000313 df H 20.470594 1.766353 17.803303 -0.000310 0.000516 0.000098 df H 17.726513 3.751282 17.867102 -0.000081 -0.000356 0.000410 df H 22.416745 15.031346 22.001754 0.000359 -0.000035 -0.000174 df H 21.288812 13.344464 24.717816 0.000148 0.000114 -0.000086 df H 20.136904 16.464074 24.049264 -0.000298 -0.000346 -0.000045 df binding energy -20.8301902Ha -566.81856eV -13071.403kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.1556424Ha Electrostatic = -0.9384729Ha Exchange-correlation = 7.3516285Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3936258Ha ===================== Total DFT-D energy = -18979.0126003Ha Total Energy Binding E Time Iter Ef -18979.012600Ha -20.8301902Ha 178.6m 15 Df binding energy extrapolated to T=0K -20.8301902 Ha -566.81856 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 191 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.862633 11.182216 9.341413 2 S 7.628232 11.743507 11.366854 3 Au 8.393032 9.855712 4.639070 4 S 7.100359 10.215778 2.610332 5 Au 9.541514 12.856175 7.017710 6 Au 11.550018 14.102013 8.578545 7 Au 7.262769 13.422514 5.441946 8 Au 7.761685 8.176696 6.989057 9 Au 5.678410 9.338039 8.525444 10 Au 8.456640 5.913006 5.429776 11 Au 12.349151 11.928950 7.020977 12 Au 14.465939 10.752924 8.302571 13 Au 11.636054 14.256126 5.763879 14 Au 14.337381 10.705944 5.496939 15 Au 7.172512 11.098031 6.975132 16 S 4.632413 8.331709 10.439064 17 S 15.552062 10.183763 3.493677 18 Au 12.707084 8.968208 7.029366 19 Au 11.585309 10.371092 9.358077 20 S 12.680693 11.123778 11.397813 21 Au 10.695848 11.500664 4.662922 22 S 11.652584 12.458542 2.642804 23 Au 12.734093 6.581997 8.571762 24 S 11.298088 16.455205 4.771435 25 S 11.241790 15.365383 10.592210 26 Au 10.484037 7.011624 6.979434 27 S 14.007032 6.241530 10.579130 28 Au 12.879926 6.470202 5.757571 29 S 14.958448 5.706748 4.754006 30 S 16.549296 9.952270 9.269853 31 Au 8.405919 5.733116 8.243442 32 S 6.693727 4.298230 9.219116 33 S 7.370928 5.154222 3.425024 34 S 7.171373 14.694181 3.410464 35 Au 9.516791 8.429625 9.329822 36 S 9.585050 7.070426 11.342541 37 Au 10.979193 8.683849 4.642179 38 S 11.319428 7.342729 2.639572 39 Au 7.106992 13.520021 8.264320 40 Au 5.525665 9.301373 5.714846 41 S 3.805259 7.886812 4.751273 42 S 6.746085 15.689594 9.317090 43 Au 5.677567 6.326686 9.823439 44 Au 5.589562 6.521554 4.085310 45 Au 8.989986 15.505568 9.965503 46 Au 9.239996 15.567115 4.085347 47 Au 15.262820 8.108435 9.931320 48 Au 15.232910 7.944869 4.117114 49 Au 11.013619 5.306486 3.791653 50 S 10.708445 3.158896 4.725776 51 Au 11.074338 3.415020 7.028171 52 Au 10.514484 5.202769 10.246911 53 S 11.480343 3.249743 9.333088 54 Au 13.570306 13.222278 3.777231 55 S 15.561254 14.036131 4.746917 56 Au 15.163202 14.188805 7.056297 57 Au 13.848634 12.839789 10.284184 58 S 15.061725 14.637475 9.360259 59 Au 5.475527 11.497515 3.745110 60 S 3.754858 12.826579 4.664217 61 Au 3.779896 12.384496 6.969185 62 Au 5.576765 11.892783 10.212043 63 S 3.419112 12.070830 9.265619 64 Au 10.012672 10.004865 6.994819 65 C 3.150308 8.600622 3.185940 66 C 6.879064 3.414807 3.745282 67 C 2.860109 8.163776 9.975982 68 C 7.223850 3.537100 10.811227 69 C 2.750984 13.691742 9.810035 70 C 2.165267 12.090996 4.116005 71 C 8.084676 11.458181 1.683818 72 C 7.519300 10.158985 12.285315 73 C 5.789853 15.547671 10.883126 74 C 11.975567 17.015999 10.254413 75 C 12.266441 16.652589 3.218174 76 C 5.914526 16.004477 3.693391 77 C 12.230002 10.996216 1.698711 78 C 15.708459 15.794115 4.242192 79 C 16.796327 14.463379 9.930596 80 C 11.342547 12.009439 12.290428 81 C 16.948083 10.847744 10.827288 82 C 15.043343 4.754872 10.271758 83 C 14.664633 4.800668 3.178654 84 C 17.312829 10.567264 3.854620 85 C 9.753840 7.558144 1.703566 86 C 12.140844 2.150635 4.175244 87 C 10.397420 1.852747 9.834088 88 C 10.996401 7.767934 12.284893 89 H 2.922811 7.782823 2.492423 90 H 3.871921 9.290956 2.736860 91 H 2.226557 9.135924 3.433704 92 H 6.384759 3.307819 4.716150 93 H 7.795876 2.812921 3.724356 94 H 6.203025 3.102000 2.939503 95 H 2.379883 7.525415 10.729049 96 H 2.746163 7.726944 8.977795 97 H 2.422902 9.170138 9.995791 98 H 7.540585 2.510597 10.587777 99 H 6.363873 3.510821 11.491793 100 H 8.053043 4.092577 11.265290 101 H 2.724626 13.698693 10.906311 102 H 1.732597 13.782395 9.413422 103 H 3.367246 14.515669 9.438772 104 H 2.031429 11.089876 4.535734 105 H 2.168717 12.048122 3.020302 106 H 1.358947 12.750371 4.460526 107 H 7.438579 11.917875 0.926251 108 H 8.909447 10.924251 1.195414 109 H 8.491898 12.228584 2.344891 110 H 8.513532 9.952815 12.701294 111 H 7.213872 9.331002 11.638222 112 H 6.795494 10.282316 13.100789 113 H 5.881624 14.545647 11.317364 114 H 4.739369 15.753617 10.643642 115 H 6.154138 16.304494 11.588395 116 H 11.611175 17.428787 9.308283 117 H 13.063842 16.884751 10.209895 118 H 11.707579 17.680587 11.086299 119 H 11.664475 17.220734 2.498788 120 H 12.546939 15.678867 2.799275 121 H 13.170147 17.222466 3.467219 122 H 4.931719 15.517493 3.682082 123 H 5.994482 16.724693 2.869046 124 H 6.072350 16.507059 4.652200 125 H 12.850021 11.346516 0.863440 126 H 11.338342 10.482845 1.317505 127 H 12.806240 10.306496 2.323034 128 H 15.755981 15.830094 3.146417 129 H 16.642422 16.178820 4.671425 130 H 14.861732 16.383307 4.607952 131 H 17.359814 15.326689 9.555100 132 H 17.245634 13.536485 9.562970 133 H 16.790699 14.472564 11.026778 134 H 10.681055 11.253751 12.731404 135 H 10.765490 12.648897 11.617428 136 H 11.798948 12.615601 13.081499 137 H 17.709207 11.598589 10.583018 138 H 17.361165 10.136878 11.552476 139 H 16.061443 11.340966 11.243003 140 H 15.522330 4.785592 9.287760 141 H 14.380290 3.882950 10.338549 142 H 15.803907 4.714305 11.061400 143 H 14.680114 3.728712 3.411805 144 H 15.480605 5.035402 2.484812 145 H 13.699027 5.070183 2.736221 146 H 17.423428 11.658938 3.833852 147 H 17.916796 10.109382 3.061211 148 H 17.618693 10.177320 4.830800 149 H 9.705496 6.794082 0.918114 150 H 9.778456 8.555325 1.249388 151 H 8.882130 7.477635 2.359027 152 H 12.119051 2.101575 3.079417 153 H 12.020136 1.145131 4.597818 154 H 13.083115 2.589481 4.515830 155 H 10.391715 1.803613 10.929444 156 H 10.832572 0.934714 9.421102 157 H 9.380467 1.985093 9.454863 158 H 11.862430 7.954246 11.642827 159 H 11.265554 7.061586 13.080105 160 H 10.655991 8.712413 12.726323 ---------------------------------------------------------------------- Energy is -20.830190236 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.250 4.544 Dihedral: 7 39 9 40 -6.334 -5.496 Dihedral: 40 9 31 10 5.963 5.258 Dihedral: 10 31 23 28 -6.195 -5.341 Dihedral: 28 23 12 14 5.668 4.829 Dihedral: 14 12 6 13 -5.989 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 191 -18979.0126003 -0.0000709 0.000827 0.012092 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618879Ha -20.4364686Ha 1.44E-02 178.7m 1 Ef -18978.612148Ha -20.4297382Ha 1.12E-02 178.7m 2 Ef -18978.619742Ha -20.4373322Ha 2.49E-03 178.8m 3 Ef -18978.619041Ha -20.4366309Ha 1.23E-03 178.8m 4 Ef -18978.618928Ha -20.4365181Ha 8.37E-04 178.9m 5 Ef -18978.618890Ha -20.4364797Ha 5.80E-04 178.9m 6 Ef -18978.618886Ha -20.4364755Ha 9.09E-05 179.0m 7 Ef -18978.618906Ha -20.4364962Ha 3.77E-05 179.0m 8 Ef -18978.618910Ha -20.4365003Ha 1.88E-05 179.1m 9 Ef -18978.618912Ha -20.4365017Ha 1.05E-05 179.1m 10 Ef -18978.618913Ha -20.4365027Ha 5.99E-06 179.2m 11 Ef -18978.618914Ha -20.4365036Ha 2.61E-06 179.2m 12 Ef -18978.618914Ha -20.4365042Ha 1.15E-06 179.3m 13 Ef -18978.618914Ha -20.4365044Ha 6.84E-07 179.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16823Ha -4.578eV Energy of Lowest Unoccupied Molecular Orbital: -0.11546Ha -3.142eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.746472 21.131721 17.649859 -0.000061 0.000373 -0.000617 df S 14.414276 22.186378 21.480883 0.000042 -0.000710 0.000263 df Au 15.860920 18.624637 8.768839 0.000414 0.000293 -0.000277 df S 13.419752 19.308152 4.931596 0.000289 0.000173 -0.000340 df Au 18.030474 24.295418 13.260480 -0.000087 -0.000217 0.000114 df Au 21.825893 26.646292 16.210412 0.001404 0.004068 0.000406 df Au 13.723494 25.362065 10.283153 -0.002546 0.003370 -0.000792 df Au 14.663461 15.449465 13.209182 -0.000183 -0.000071 0.000504 df Au 10.730277 17.647249 16.111404 -0.004256 0.000039 -0.000025 df Au 15.981651 11.172321 10.262188 -0.001039 -0.004065 0.000029 df Au 23.333927 22.542699 13.267149 0.000230 -0.000033 -0.000318 df Au 27.335540 20.325321 15.689529 -0.004743 -0.000871 0.000366 df Au 21.988641 26.938048 10.889331 -0.002150 -0.004091 0.000198 df Au 27.091759 20.234447 10.386433 0.004372 0.000699 0.000496 df Au 13.553183 20.970791 13.181172 -0.000260 0.000620 0.000205 df S 8.750305 15.748284 19.726507 0.000049 -0.000491 0.000221 df S 29.389292 19.245927 6.602709 0.000421 0.000429 -0.000160 df Au 24.018398 16.946410 13.282713 0.000261 0.000321 0.000087 df Au 21.891896 19.600290 17.682302 0.000264 0.000147 -0.000385 df S 23.961091 21.024657 21.538674 0.000597 0.000378 -0.000181 df Au 20.211533 21.734428 8.810709 -0.000398 0.000177 0.000214 df S 22.023853 23.539753 4.990138 -0.000111 -0.000682 -0.000220 df Au 24.063148 12.434926 16.196436 0.002460 -0.003934 0.000319 df S 21.348344 31.091938 9.011641 -0.000083 0.000021 0.000128 df S 21.245731 29.036258 20.016175 -0.000009 0.000061 -0.000068 df Au 19.812429 13.253026 13.189180 -0.000429 0.000087 -0.000460 df S 26.468320 11.792971 19.989978 0.000257 0.000247 0.000323 df Au 24.336087 12.223637 10.880276 -0.002709 0.003745 -0.000080 df S 28.263090 10.784919 8.978067 0.000123 0.000301 -0.000010 df S 31.270207 18.811139 17.521301 -0.000091 -0.000021 -0.000431 df Au 15.887500 10.834418 15.579635 0.001451 0.004619 -0.000164 df S 12.652692 8.127224 17.429341 0.000028 -0.000353 0.000039 df S 13.929907 9.737983 6.474187 -0.000019 -0.000002 0.000298 df S 13.549329 27.768062 6.443904 -0.000145 -0.000083 -0.000099 df Au 17.986165 15.928000 17.630138 0.000129 -0.000185 -0.000109 df S 18.118006 13.361765 21.436393 0.000032 0.000667 -0.000586 df Au 20.748657 16.409498 8.771414 0.000089 0.000073 -0.000251 df S 21.387234 13.873635 4.987545 -0.000309 0.000058 0.000252 df Au 13.429415 25.544914 15.617537 0.003468 -0.003412 -0.000109 df Au 10.442175 17.580009 10.798588 0.004317 0.000164 0.000038 df S 7.193114 14.907347 8.971982 0.000196 0.000093 0.000011 df S 12.750107 29.643648 17.611496 0.000139 0.000020 0.000154 df Au 10.731994 11.962181 18.568098 -0.000225 0.000508 -0.000204 df Au 10.565578 12.324540 7.719121 0.000328 -0.000117 0.000018 df Au 16.990198 29.296968 18.833605 0.000238 -0.000056 -0.000071 df Au 17.459353 29.412752 7.719460 0.000079 0.000021 0.000192 df Au 28.838392 15.324069 18.767956 -0.000346 0.000045 -0.000052 df Au 28.782638 15.015579 7.778895 -0.000184 -0.000168 0.000208 df Au 20.809622 10.026311 7.163068 0.000478 0.000003 0.000316 df S 20.240747 5.966594 8.929206 0.000075 -0.000068 0.000330 df Au 20.927761 6.451299 13.280847 -0.000221 0.000133 0.000103 df Au 19.870378 9.831130 19.366671 -0.000171 0.000344 0.000049 df S 21.691373 6.138421 17.637960 0.000419 -0.000429 -0.000180 df Au 25.647351 24.987245 7.133475 -0.000123 0.000200 -0.000094 df S 29.405428 26.530558 8.968772 -0.000235 0.000059 -0.000579 df Au 28.655443 26.816400 13.334694 0.000179 -0.000220 -0.000130 df Au 26.168991 24.267792 19.437644 0.000034 -0.000132 -0.000230 df S 28.468690 27.660445 17.689203 0.000222 -0.000300 0.000696 df Au 10.346820 21.729028 7.073088 -0.000291 -0.000032 0.000523 df S 7.091057 24.236997 8.810764 -0.000177 -0.000366 -0.000078 df Au 7.143706 23.406361 13.167862 -0.000105 -0.000063 0.000081 df Au 10.537092 22.471875 19.300418 0.000179 -0.000095 -0.000213 df S 6.460710 22.816601 17.508038 -0.000161 0.000178 -0.000258 df Au 18.921383 18.904787 13.217212 0.000309 0.000360 0.000253 df C 5.957352 16.253908 6.014380 -0.000020 0.000001 0.000242 df C 13.000016 6.452479 7.085089 0.000064 0.000255 -0.000155 df C 5.404385 15.427936 18.844344 -0.000106 0.000001 -0.000053 df C 13.650633 6.687770 20.438279 0.000227 -0.000418 0.000206 df C 5.203425 25.879842 18.538600 0.000282 -0.000494 0.000002 df C 4.088982 22.840602 7.777631 0.000253 0.000249 0.000018 df C 15.282897 21.654502 3.181905 0.000059 0.000027 0.000135 df C 14.209515 19.192293 23.217308 0.000052 0.000199 -0.000177 df C 10.944815 29.377692 20.573470 -0.000344 -0.000042 -0.000150 df C 22.630087 32.153682 19.372759 -0.000353 -0.000426 0.000187 df C 23.176818 31.465200 6.074346 0.000439 -0.000015 0.000090 df C 11.179476 30.244027 6.986622 0.000183 -0.000318 -0.000085 df C 23.113450 20.775298 3.207973 -0.000368 0.000266 0.000456 df C 29.680717 29.853924 8.016858 -0.000305 -0.000506 -0.000056 df C 31.746699 27.324735 18.766597 -0.000327 0.000183 -0.000091 df C 21.430662 22.695682 23.225457 0.000018 -0.000065 -0.000065 df C 32.023137 20.499588 20.468659 0.000050 0.000375 -0.000041 df C 28.428326 8.985030 19.406209 -0.000035 -0.000075 -0.000060 df C 27.709305 9.075457 5.999301 -0.000102 -0.000308 -0.000210 df C 32.714401 19.969722 7.289762 -0.000528 -0.000082 0.000066 df C 18.429204 14.284372 3.222041 0.000056 -0.000163 0.000056 df C 22.952017 4.065810 7.890625 -0.000014 -0.000144 -0.000141 df C 19.641634 3.502325 18.582680 0.000013 0.000339 0.000055 df C 20.783903 14.681517 23.215361 -0.000126 -0.000205 -0.000488 df H 5.524471 14.706258 4.705299 -0.000186 0.000268 -0.000062 df H 7.322452 17.557256 5.162922 0.000049 -0.000011 0.000324 df H 4.210691 17.267172 6.480929 -0.000164 -0.000069 -0.000064 df H 12.066013 6.253347 8.920099 0.000090 -0.000098 -0.000339 df H 14.732141 5.314368 7.046801 -0.000075 0.000070 -0.000102 df H 11.722735 5.860352 5.562471 0.000099 0.000002 -0.000185 df H 4.495464 14.219832 20.265397 0.000119 -0.000181 0.000517 df H 5.193141 14.603431 16.957196 -0.000053 -0.000007 -0.000159 df H 4.575020 17.328700 18.881803 -0.000178 0.000313 -0.000003 df H 14.244424 4.746268 20.018005 0.000058 -0.000328 -0.000136 df H 12.023793 6.642638 21.722726 -0.000126 -0.000227 0.000262 df H 15.218463 7.735167 21.297204 0.000285 -0.000195 0.000034 df H 5.150944 25.893050 20.610864 -0.000221 0.000129 0.000099 df H 3.279386 26.057044 17.788208 0.000199 0.000135 0.000201 df H 6.370288 27.437706 17.840508 -0.000107 0.000304 -0.000010 df H 3.840626 20.948464 8.572152 -0.000127 0.000161 0.000132 df H 4.092625 22.758349 5.706836 -0.000128 0.000023 0.000041 df H 2.562362 24.082777 8.429134 -0.000051 -0.000060 -0.000132 df H 14.062530 22.522624 1.749356 0.000062 -0.000114 0.000174 df H 16.841255 20.643143 2.260137 0.000308 0.000125 -0.000059 df H 16.051939 23.110846 4.431632 0.000137 0.000092 -0.000051 df H 16.089715 18.803402 24.000978 0.000183 -0.000017 0.000199 df H 13.631154 17.627777 21.994996 -0.000189 -0.000030 0.000071 df H 12.842735 19.426463 24.759174 0.000014 -0.000269 0.000096 df H 11.119163 27.484028 21.393806 -0.000147 0.000023 -0.000123 df H 8.960416 29.769163 20.122409 -0.000071 0.000128 0.000079 df H 11.637737 30.807431 21.904645 -0.000267 -0.000149 0.000177 df H 21.941480 32.930001 17.582707 -0.000240 -0.000146 0.000123 df H 24.687609 31.906824 19.290277 0.000001 0.000139 -0.000145 df H 22.121951 33.411887 20.943151 0.000169 0.000257 0.000360 df H 22.035725 32.536875 4.715926 0.000077 0.000115 0.000087 df H 23.707171 29.624301 5.283915 0.000115 -0.000344 0.000319 df H 24.882037 32.546086 6.544302 0.000374 -0.000042 -0.000002 df H 9.319936 29.327482 6.964732 -0.000119 -0.000039 0.000028 df H 11.329441 31.608239 5.431051 0.000091 -0.000113 -0.000199 df H 11.478901 31.191709 8.799962 -0.000021 -0.000078 -0.000186 df H 24.284135 21.435729 1.628948 0.000321 -0.000211 0.000070 df H 21.429664 19.805468 2.487672 -0.000148 -0.000059 0.000229 df H 24.202098 19.473598 4.387941 0.000060 0.000179 -0.000512 df H 29.770712 29.923490 5.945736 0.000176 -0.000171 -0.000490 df H 31.444996 30.582593 8.829651 0.000108 -0.000125 0.000306 df H 28.079164 30.966676 8.707901 -0.000422 0.000612 0.000080 df H 32.815147 28.952399 18.053858 0.000046 -0.000018 0.000222 df H 32.591335 25.569897 18.073931 0.000353 0.000104 0.000263 df H 31.736216 27.343270 20.838273 -0.000160 0.000032 -0.000241 df H 20.181410 21.264189 24.057689 -0.000521 -0.000115 0.000041 df H 20.336987 23.902639 21.952372 0.000105 0.000172 -0.000244 df H 22.290509 23.843638 24.721680 -0.000182 0.000100 -0.000193 df H 33.461301 21.917483 20.008306 -0.000178 -0.000177 0.000041 df H 32.803177 19.152532 21.834783 -0.000283 0.000435 -0.000079 df H 30.346190 21.427952 21.253636 0.000226 0.000271 -0.000116 df H 29.333722 9.048263 17.545394 0.000447 -0.000373 -0.000321 df H 27.173350 7.336723 19.529285 -0.000311 -0.000325 0.000309 df H 29.865836 8.906557 20.899960 -0.000014 0.000288 0.000279 df H 27.738921 7.048567 6.436725 0.000109 -0.000147 0.000055 df H 29.252979 9.520412 4.689986 -0.000207 0.000230 0.000178 df H 25.885461 9.586614 5.161691 -0.000088 -0.000335 0.000106 df H 32.924167 22.033021 7.248698 0.000384 0.000109 0.000076 df H 33.858646 19.102900 5.792871 -0.000323 -0.000080 -0.000254 df H 33.290068 19.235634 9.136740 0.000265 -0.000016 -0.000006 df H 18.335164 12.840856 1.736196 -0.000400 0.000264 -0.000320 df H 18.475775 16.169958 2.363248 0.000033 -0.000106 -0.000039 df H 16.780768 14.133337 4.461214 0.000240 -0.000147 0.000166 df H 22.912287 3.974791 5.820020 -0.000009 -0.000077 -0.000048 df H 22.726415 2.165435 8.689007 -0.000021 0.000018 0.000124 df H 24.730170 4.897437 8.537126 -0.000110 -0.000055 -0.000195 df H 19.625668 3.409362 20.652938 0.000064 -0.000148 -0.000173 df H 20.463497 1.765972 17.803025 -0.000265 0.000337 -0.000092 df H 17.721086 3.751430 17.861078 -0.000186 -0.000449 0.000308 df H 22.420238 15.032864 22.001704 0.000321 -0.000069 -0.000139 df H 21.293630 13.346369 24.717622 0.000170 -0.000001 -0.000123 df H 20.140920 16.467418 24.048438 -0.000335 -0.000175 -0.000043 df binding energy -20.8302357Ha -566.81979eV -13071.431kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.1691646Ha Electrostatic = -0.9238082Ha Exchange-correlation = 7.3505462Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3937313Ha ===================== Total DFT-D energy = -18979.0126457Ha Total Energy Binding E Time Iter Ef -18979.012646Ha -20.8302357Ha 179.5m 15 Df binding energy extrapolated to T=0K -20.8302357 Ha -566.81979 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 192 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.861851 11.182425 9.339903 2 S 7.627706 11.740526 11.367194 3 Au 8.393237 9.855733 4.640270 4 S 7.101427 10.217434 2.609688 5 Au 9.541316 12.856582 7.017144 6 Au 11.549765 14.100611 8.578181 7 Au 7.262160 13.421027 5.441610 8 Au 7.759570 8.175505 6.989998 9 Au 5.678218 9.338522 8.525788 10 Au 8.457125 5.912138 5.430516 11 Au 12.347783 11.929083 7.020673 12 Au 14.465345 10.755696 8.302541 13 Au 11.635887 14.255001 5.762386 14 Au 14.336341 10.707608 5.496264 15 Au 7.172036 11.097265 6.975176 16 S 4.630462 8.333633 10.438818 17 S 15.552144 10.184506 3.494003 18 Au 12.709989 8.967654 7.028909 19 Au 11.584692 10.372027 9.357071 20 S 12.679664 11.125769 11.397775 21 Au 10.695483 11.501364 4.662426 22 S 11.654521 12.456701 2.640667 23 Au 12.733669 6.580279 8.570785 24 S 11.297057 16.453145 4.768755 25 S 11.242757 15.365326 10.592104 26 Au 10.484286 7.013199 6.979413 27 S 14.006432 6.240571 10.578241 28 Au 12.878103 6.468470 5.757594 29 S 14.956183 5.707133 4.750988 30 S 16.547481 9.954426 9.271873 31 Au 8.407303 5.733327 8.244388 32 S 6.695516 4.300742 9.223210 33 S 7.371389 5.153119 3.425992 34 S 7.169996 14.694226 3.409967 35 Au 9.517869 8.428734 9.329467 36 S 9.587636 7.070741 11.343651 37 Au 10.979717 8.683532 4.641632 38 S 11.317637 7.341611 2.639295 39 Au 7.106540 13.517786 8.264445 40 Au 5.525761 9.302940 5.714367 41 S 3.806432 7.888628 4.747769 42 S 6.747066 15.686743 9.319602 43 Au 5.679127 6.330114 9.825814 44 Au 5.591063 6.521866 4.084783 45 Au 8.990826 15.503288 9.966314 46 Au 9.239092 15.564558 4.084962 47 Au 15.260620 8.109148 9.931575 48 Au 15.231116 7.945902 4.116414 49 Au 11.011977 5.305695 3.790532 50 S 10.710942 3.157385 4.725132 51 Au 11.074494 3.413880 7.027922 52 Au 10.514951 5.202410 10.248401 53 S 11.478580 3.248313 9.333606 54 Au 13.571993 13.222681 3.774872 55 S 15.560683 14.039366 4.746070 56 Au 15.163807 14.190628 7.056416 57 Au 13.848034 12.841962 10.285958 58 S 15.064982 14.637277 9.360723 59 Au 5.475301 11.498506 3.742917 60 S 3.752426 12.825666 4.662456 61 Au 3.780286 12.386113 6.968133 62 Au 5.575989 11.891604 10.213341 63 S 3.418860 12.074026 9.264855 64 Au 10.012765 10.003982 6.994247 65 C 3.152495 8.601198 3.182673 66 C 6.879312 3.414505 3.749268 67 C 2.859877 8.164112 9.971998 68 C 7.223604 3.539015 10.815471 69 C 2.753534 13.695023 9.810205 70 C 2.163796 12.086726 4.115745 71 C 8.087361 11.459069 1.683791 72 C 7.519351 10.156124 12.286070 73 C 5.791747 15.546005 10.887012 74 C 11.975326 17.014996 10.251623 75 C 12.264644 16.650667 3.214406 76 C 5.915924 16.004450 3.697161 77 C 12.231111 10.993814 1.697586 78 C 15.706359 15.798016 4.242339 79 C 16.799630 14.459627 9.930856 80 C 11.340618 12.010038 12.290383 81 C 16.945914 10.847915 10.831548 82 C 15.043622 4.754673 10.269324 83 C 14.663133 4.802525 3.174693 84 C 17.311716 10.567522 3.857576 85 C 9.752315 7.558964 1.705031 86 C 12.145684 2.151534 4.175539 87 C 10.393905 1.853351 9.833531 88 C 10.998368 7.769124 12.285040 89 H 2.923424 7.782217 2.489937 90 H 3.874875 9.290900 2.732101 91 H 2.228202 9.137394 3.429560 92 H 6.385059 3.309129 4.720313 93 H 7.795913 2.812242 3.729007 94 H 6.203404 3.101165 2.943533 95 H 2.378897 7.524811 10.723986 96 H 2.748092 7.727803 8.973362 97 H 2.420996 9.169953 9.991820 98 H 7.537825 2.511617 10.593072 99 H 6.362717 3.515132 11.495171 100 H 8.053264 4.093274 11.269995 101 H 2.725762 13.702012 10.906799 102 H 1.735376 13.788794 9.413114 103 H 3.371011 14.519409 9.440790 104 H 2.032372 11.085450 4.536187 105 H 2.165724 12.043199 3.019927 106 H 1.355944 12.744057 4.460505 107 H 7.441570 11.918459 0.925719 108 H 8.912008 10.923881 1.196013 109 H 8.494320 12.229733 2.345119 110 H 8.514311 9.950332 12.700771 111 H 7.213296 9.328218 11.639250 112 H 6.796083 10.280042 13.101991 113 H 5.884008 14.543921 11.321115 114 H 4.741648 15.753163 10.648320 115 H 6.158425 16.302590 11.591439 116 H 11.610931 17.425806 9.304368 117 H 13.064120 16.884364 10.207975 118 H 11.706432 17.680809 11.082638 119 H 11.660803 17.217773 2.495561 120 H 12.545295 15.676505 2.796127 121 H 13.167007 17.222647 3.463096 122 H 4.931898 15.519435 3.685578 123 H 5.995282 16.726360 2.873988 124 H 6.074373 16.505942 4.656739 125 H 12.850611 11.343299 0.862002 126 H 11.340090 10.480602 1.316419 127 H 12.807199 10.304984 2.321998 128 H 15.753982 15.834829 3.146348 129 H 16.639975 16.183611 4.672450 130 H 14.858854 16.386859 4.608023 131 H 17.365028 15.320950 9.553690 132 H 17.246592 13.531007 9.564313 133 H 16.794082 14.469435 11.027139 134 H 10.679542 11.252524 12.730781 135 H 10.761870 12.648732 11.616695 136 H 11.795630 12.617510 13.082150 137 H 17.706958 11.598233 10.587940 138 H 17.358693 10.135083 11.554470 139 H 16.058512 11.339184 11.246940 140 H 15.522737 4.788135 9.284623 141 H 14.379518 3.882427 10.334452 142 H 15.804320 4.713147 11.059783 143 H 14.678805 3.729941 3.406168 144 H 15.480010 5.037985 2.481834 145 H 13.697996 5.073018 2.731449 146 H 17.422719 11.659373 3.835846 147 H 17.917224 10.108819 3.065455 148 H 17.616345 10.179059 4.834955 149 H 9.702551 6.795088 0.918756 150 H 9.776959 8.556773 1.250577 151 H 8.880000 7.479040 2.360773 152 H 12.124660 2.103369 3.079822 153 H 12.026301 1.145899 4.598024 154 H 13.086642 2.591612 4.517652 155 H 10.385456 1.804157 10.929064 156 H 10.828816 0.934512 9.420955 157 H 9.377595 1.985171 9.451675 158 H 11.864279 7.955049 11.642800 159 H 11.268104 7.062594 13.080002 160 H 10.658116 8.714182 12.725885 ---------------------------------------------------------------------- Energy is -20.830235664 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.238 4.544 Dihedral: 7 39 9 40 -6.326 -5.496 Dihedral: 40 9 31 10 5.916 5.258 Dihedral: 10 31 23 28 -6.173 -5.341 Dihedral: 28 23 12 14 5.643 4.829 Dihedral: 14 12 6 13 -6.014 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 192 -18979.0126457 -0.0000454 0.000714 0.008836 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618863Ha -20.4364527Ha 1.44E-02 179.6m 1 Ef -18978.612125Ha -20.4297149Ha 1.12E-02 179.7m 2 Ef -18978.619710Ha -20.4373004Ha 2.48E-03 179.7m 3 Ef -18978.619013Ha -20.4366026Ha 1.22E-03 179.8m 4 Ef -18978.618901Ha -20.4364909Ha 8.32E-04 179.8m 5 Ef -18978.618864Ha -20.4364538Ha 5.81E-04 179.9m 6 Ef -18978.618860Ha -20.4364500Ha 9.10E-05 179.9m 7 Ef -18978.618881Ha -20.4364708Ha 3.76E-05 180.0m 8 Ef -18978.618885Ha -20.4364747Ha 1.87E-05 180.0m 9 Ef -18978.618886Ha -20.4364762Ha 1.05E-05 180.1m 10 Ef -18978.618887Ha -20.4364773Ha 5.58E-06 180.1m 11 Ef -18978.618888Ha -20.4364782Ha 2.55E-06 180.2m 12 Ef -18978.618889Ha -20.4364788Ha 1.12E-06 180.2m 13 Ef -18978.618889Ha -20.4364789Ha 6.63E-07 180.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16824Ha -4.578eV Energy of Lowest Unoccupied Molecular Orbital: -0.11549Ha -3.143eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.745500 21.130846 17.648160 -0.000050 0.000418 -0.000674 df S 14.413724 22.182959 21.480664 0.000080 -0.000557 0.000145 df Au 15.860714 18.624334 8.772020 0.000417 0.000281 -0.000028 df S 13.421458 19.310028 4.931252 0.000161 0.000173 -0.000341 df Au 18.030195 24.296331 13.259396 0.000006 -0.000110 0.000113 df Au 21.826045 26.643298 16.209608 0.001429 0.003909 0.000237 df Au 13.721505 25.358649 10.283202 -0.002575 0.003304 -0.000655 df Au 14.659761 15.447649 13.209802 -0.000317 -0.000028 0.000473 df Au 10.729446 17.647335 16.113035 -0.004322 -0.000032 0.000137 df Au 15.982365 11.171100 10.262864 -0.001103 -0.004172 -0.000097 df Au 23.330938 22.542790 13.266874 0.000081 0.000150 -0.000238 df Au 27.334823 20.330407 15.689020 -0.004723 -0.000863 0.000373 df Au 21.988477 26.936183 10.885979 -0.002172 -0.004117 0.000178 df Au 27.089625 20.237070 10.383777 0.004470 0.000664 0.000298 df Au 13.552932 20.968435 13.181466 -0.000301 0.000477 0.000116 df S 8.748081 15.752174 19.726897 -0.000107 -0.000416 0.000104 df S 29.387804 19.245604 6.602919 0.000365 0.000362 -0.000056 df Au 24.023117 16.944886 13.281710 0.000351 0.000197 0.000033 df Au 21.890298 19.601582 17.680673 0.000189 0.000181 -0.000431 df S 23.958681 21.026315 21.538758 0.000495 0.000280 -0.000117 df Au 20.211756 21.734952 8.809334 -0.000424 0.000221 0.000295 df S 22.027091 23.538254 4.986808 -0.000094 -0.000557 -0.000234 df Au 24.063073 12.432407 16.195077 0.002477 -0.003977 0.000308 df S 21.346690 31.088893 9.008216 -0.000174 -0.000026 0.000138 df S 21.246771 29.035390 20.016523 0.000039 0.000289 0.000093 df Au 19.813478 13.255636 13.189881 -0.000199 0.000211 -0.000450 df S 26.466672 11.791940 19.988531 0.000132 0.000136 0.000242 df Au 24.332423 12.220760 10.880192 -0.002837 0.003794 0.000085 df S 28.259312 10.784130 8.974605 0.000119 0.000185 -0.000069 df S 31.267939 18.815336 17.524008 -0.000007 0.000105 -0.000490 df Au 15.889225 10.834962 15.581986 0.001321 0.004541 -0.000071 df S 12.655572 8.131564 17.434787 0.000134 -0.000313 0.000143 df S 13.930984 9.737232 6.474841 -0.000021 0.000037 0.000201 df S 13.548048 27.767500 6.442559 -0.000204 0.000190 -0.000277 df Au 17.988254 15.926213 17.629349 0.000204 -0.000173 -0.000242 df S 18.121374 13.361378 21.439220 0.000213 0.000513 -0.000434 df Au 20.749397 16.408536 8.771539 0.000090 0.000016 -0.000194 df S 21.385277 13.872283 4.986895 -0.000382 -0.000066 0.000159 df Au 13.428248 25.541720 15.618001 0.003471 -0.003412 -0.000121 df Au 10.442710 17.583298 10.797723 0.004498 0.000293 0.000138 df S 7.194249 14.910381 8.966992 0.000013 0.000158 -0.000252 df S 12.751180 29.639402 17.613977 0.000275 -0.000026 0.000064 df Au 10.735749 11.967268 18.572398 -0.000129 0.000501 -0.000202 df Au 10.567512 12.325959 7.718096 0.000372 -0.000151 0.000042 df Au 16.990664 29.293115 18.834763 0.000120 -0.000072 -0.000079 df Au 17.458196 29.408087 7.718943 0.000035 -0.000009 0.000227 df Au 28.835395 15.325849 18.768152 -0.000374 0.000002 -0.000032 df Au 28.779402 15.016485 7.777899 -0.000178 0.000038 0.000164 df Au 20.806022 10.025104 7.160147 0.000372 0.000118 0.000209 df S 20.244073 5.964283 8.927329 0.000089 -0.000064 0.000251 df Au 20.928165 6.449851 13.279952 -0.000212 0.000125 0.000071 df Au 19.871335 9.830303 19.369399 -0.000199 0.000332 0.000062 df S 21.688523 6.137231 17.638776 0.000266 -0.000552 -0.000053 df Au 25.650747 24.987965 7.129550 -0.000058 0.000197 -0.000130 df S 29.405568 26.535425 8.968495 -0.000256 -0.000113 -0.000567 df Au 28.655802 26.819642 13.335420 0.000119 -0.000159 0.000033 df Au 26.167604 24.271496 19.441277 -0.000057 -0.000146 -0.000062 df S 28.472982 27.661066 17.689213 0.000159 -0.000208 0.000336 df Au 10.346729 21.730579 7.068401 -0.000128 -0.000136 0.000369 df S 7.087416 24.236613 8.807556 -0.000202 -0.000243 0.000061 df Au 7.144527 23.408835 13.165510 -0.000042 -0.000063 0.000029 df Au 10.535498 22.470134 19.302691 0.000214 -0.000137 -0.000129 df S 6.460159 22.820877 17.506671 -0.000239 0.000233 -0.000255 df Au 18.921043 18.902621 13.215877 0.000221 0.000270 0.000191 df C 5.959758 16.254741 6.009839 0.000253 -0.000150 0.000735 df C 13.000205 6.452728 7.091221 0.000055 0.000222 -0.000034 df C 5.405329 15.428474 18.839130 0.000138 -0.000006 -0.000105 df C 13.649580 6.690455 20.443333 0.000343 -0.000455 0.000098 df C 5.205573 25.884086 18.539078 0.000326 -0.000768 -0.000095 df C 4.086098 22.834815 7.776428 0.000147 0.000275 0.000006 df C 15.287236 21.655032 3.181120 0.000097 0.000086 0.000069 df C 14.209912 19.188562 23.219664 -0.000022 -0.000084 0.000013 df C 10.947647 29.376185 20.578563 -0.000649 -0.000010 -0.000002 df C 22.629622 32.151702 19.368439 -0.000438 -0.000509 0.000138 df C 23.173122 31.463062 6.069126 0.000646 0.000005 0.000008 df C 11.182695 30.243631 6.992384 0.000536 -0.000635 -0.000067 df C 23.115023 20.771719 3.205025 -0.000297 -0.000131 0.000219 df C 29.679865 29.860219 8.017049 -0.000198 -0.000367 -0.000120 df C 31.751794 27.319740 18.767544 -0.000067 0.000270 0.000022 df C 21.428374 22.695513 23.226701 0.000422 -0.000149 -0.000151 df C 32.021078 20.499691 20.474760 0.000157 0.000682 0.000342 df C 28.428712 8.985799 19.402791 -0.000060 0.000099 0.000030 df C 27.707689 9.077463 5.994570 -0.000156 -0.000168 0.000043 df C 32.711931 19.969700 7.293695 -0.000590 -0.000149 0.000061 df C 18.427861 14.286531 3.223760 0.000530 -0.000266 0.000381 df C 22.958784 4.066964 7.890691 0.000120 -0.000205 -0.000225 df C 19.637969 3.502910 18.581981 0.000175 0.000702 0.000127 df C 20.785775 14.683710 23.217309 -0.000159 -0.000151 -0.000465 df H 5.523249 14.704681 4.702724 -0.000323 -0.000089 -0.000273 df H 7.326005 17.556637 5.154711 0.000347 0.000284 0.000143 df H 4.212844 17.270284 6.475965 -0.000532 0.000092 0.000042 df H 12.066623 6.256558 8.926865 0.000087 -0.000101 -0.000294 df H 14.732090 5.314033 7.053398 -0.000033 0.000059 -0.000114 df H 11.722559 5.860339 5.568917 0.000105 0.000067 -0.000252 df H 4.494902 14.218321 20.257270 0.000123 -0.000146 0.000445 df H 5.197034 14.605473 16.951323 -0.000075 0.000025 -0.000051 df H 4.573062 17.327954 18.877229 -0.000200 0.000292 0.000017 df H 14.240196 4.747883 20.024940 -0.000011 -0.000242 -0.000057 df H 12.021202 6.648219 21.725759 -0.000108 -0.000209 0.000207 df H 15.217298 7.735488 21.304439 0.000168 -0.000252 0.000008 df H 5.151153 25.896078 20.611812 -0.000231 0.000190 0.000260 df H 3.281925 26.065549 17.787588 0.000071 0.000194 0.000184 df H 6.374943 27.442242 17.844476 -0.000023 0.000450 -0.000009 df H 3.842430 20.942139 8.571562 -0.000113 0.000095 0.000166 df H 4.087414 22.752449 5.705380 -0.000188 0.000023 -0.000048 df H 2.557464 24.073941 8.428865 -0.000056 -0.000080 -0.000175 df H 14.067140 22.522308 1.747651 0.000009 -0.000117 0.000149 df H 16.845223 20.641395 2.260355 0.000390 0.000002 -0.000146 df H 16.055576 23.112123 4.431086 0.000142 0.000212 0.000062 df H 16.091235 18.800887 24.001024 0.000207 -0.000002 0.000145 df H 13.631211 17.623895 21.998020 -0.000146 0.000015 0.000088 df H 12.844080 19.424832 24.761969 -0.000008 -0.000222 0.000084 df H 11.123278 27.482930 21.399636 -0.000093 0.000008 -0.000124 df H 8.963654 29.768186 20.128179 0.000051 0.000105 0.000039 df H 11.644062 30.806583 21.907272 -0.000192 -0.000125 0.000177 df H 21.941872 32.924391 17.576221 -0.000303 -0.000133 0.000046 df H 24.687772 31.905166 19.288955 0.000157 0.000068 -0.000122 df H 22.118296 33.411453 20.936733 0.000100 0.000220 0.000433 df H 22.029493 32.533824 4.712160 0.000062 0.000125 0.000117 df H 23.703497 29.622161 5.278393 0.000054 -0.000423 0.000287 df H 24.876401 32.546596 6.538881 0.000245 -0.000001 0.000039 df H 9.321301 29.330222 6.969070 -0.000214 -0.000036 -0.000013 df H 11.332181 31.611136 5.439418 0.000068 -0.000097 -0.000230 df H 11.482778 31.188931 8.807355 -0.000040 0.000034 -0.000082 df H 24.283974 21.431412 1.625513 0.000056 -0.000291 0.000222 df H 21.432155 19.802606 2.484845 0.000210 0.000103 0.000271 df H 24.202468 19.471645 4.386370 -0.000130 0.000373 -0.000591 df H 29.769242 29.930580 5.946071 0.000126 -0.000135 -0.000446 df H 31.443461 30.590086 8.830400 0.000128 -0.000084 0.000314 df H 28.077149 30.971456 8.707782 -0.000421 0.000603 0.000040 df H 32.822607 28.944219 18.051069 0.000011 -0.000012 0.000133 df H 32.591540 25.561798 18.076332 0.000339 0.000023 0.000240 df H 31.741445 27.340138 20.839592 -0.000152 -0.000021 -0.000079 df H 20.180673 21.260850 24.058598 -0.000718 -0.000433 0.000112 df H 20.331069 23.900966 21.953111 -0.000159 0.000383 -0.000528 df H 22.286790 23.845290 24.723927 -0.000037 0.000333 0.000108 df H 33.458209 21.917904 20.014692 -0.000250 -0.000337 -0.000027 df H 32.802359 19.149092 21.836028 -0.000319 0.000443 -0.000226 df H 30.342774 21.423812 21.260456 0.000271 0.000126 -0.000245 df H 29.334045 9.054168 17.541084 0.000514 -0.000248 -0.000642 df H 27.172156 7.337192 19.522129 -0.000606 -0.000535 0.000328 df H 29.866447 8.904701 20.897655 0.000244 0.000264 0.000551 df H 27.736253 7.049451 6.429305 0.000172 -0.000328 0.000055 df H 29.253689 9.521726 4.686891 -0.000080 0.000211 0.000059 df H 25.885363 9.590906 5.154075 -0.000192 -0.000270 0.000016 df H 32.920763 22.033230 7.250351 0.000353 0.000168 0.000097 df H 33.858984 19.101214 5.799608 -0.000278 -0.000106 -0.000321 df H 33.284844 19.238917 9.143021 0.000278 -0.000009 0.000055 df H 18.332281 12.842284 1.737434 -0.000370 0.000031 -0.000506 df H 18.474545 16.173006 2.363825 -0.000013 0.000283 -0.000218 df H 16.777738 14.137036 4.462792 -0.000099 -0.000161 0.000349 df H 22.920371 3.977318 5.820282 -0.000059 -0.000041 0.000030 df H 22.734632 2.166294 8.688450 0.000007 0.000062 0.000139 df H 24.734941 4.900159 8.539850 -0.000196 -0.000113 -0.000178 df H 19.617229 3.410622 20.652747 0.000044 -0.000141 0.000020 df H 20.460927 1.765428 17.803574 -0.000165 0.000108 -0.000270 df H 17.718709 3.751466 17.855494 -0.000274 -0.000440 0.000199 df H 22.421812 15.034077 22.003546 0.000209 -0.000089 -0.000068 df H 21.295377 13.347791 24.718794 0.000139 -0.000098 -0.000227 df H 20.143632 16.470836 24.048810 -0.000300 -0.000051 -0.000075 df binding energy -20.8302826Ha -566.82107eV -13071.461kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.1734113Ha Electrostatic = -0.9183096Ha Exchange-correlation = 7.3493197Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3938037Ha ===================== Total DFT-D energy = -18979.0126927Ha Total Energy Binding E Time Iter Ef -18979.012693Ha -20.8302826Ha 180.5m 15 Df binding energy extrapolated to T=0K -20.8302826 Ha -566.82107 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 193 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.861337 11.181962 9.339004 2 S 7.627414 11.738716 11.367078 3 Au 8.393129 9.855573 4.641953 4 S 7.102330 10.218427 2.609506 5 Au 9.541168 12.857065 7.016570 6 Au 11.549845 14.099026 8.577755 7 Au 7.261108 13.419219 5.441636 8 Au 7.757612 8.174544 6.990326 9 Au 5.677778 9.338567 8.526651 10 Au 8.457503 5.911492 5.430874 11 Au 12.346200 11.929131 7.020527 12 Au 14.464966 10.758388 8.302272 13 Au 11.635801 14.254014 5.760612 14 Au 14.335212 10.708996 5.494858 15 Au 7.171903 11.096018 6.975331 16 S 4.629285 8.335691 10.439025 17 S 15.551356 10.184335 3.494114 18 Au 12.712486 8.966848 7.028378 19 Au 11.583847 10.372711 9.356209 20 S 12.678388 11.126647 11.397820 21 Au 10.695601 11.501641 4.661699 22 S 11.656235 12.455907 2.638905 23 Au 12.733630 6.578946 8.570066 24 S 11.296182 16.451534 4.766943 25 S 11.243307 15.364867 10.592288 26 Au 10.484841 7.014580 6.979784 27 S 14.005560 6.240026 10.577475 28 Au 12.876164 6.466948 5.757550 29 S 14.954184 5.706716 4.749157 30 S 16.546281 9.956647 9.273305 31 Au 8.408216 5.733615 8.245632 32 S 6.697040 4.303039 9.226092 33 S 7.371959 5.152721 3.426339 34 S 7.169318 14.693928 3.409256 35 Au 9.518974 8.427789 9.329050 36 S 9.589418 7.070537 11.345147 37 Au 10.980108 8.683023 4.641698 38 S 11.316601 7.340896 2.638951 39 Au 7.105923 13.516096 8.264690 40 Au 5.526044 9.304681 5.713909 41 S 3.807033 7.890234 4.745128 42 S 6.747634 15.684496 9.320915 43 Au 5.681114 6.332806 9.828090 44 Au 5.592087 6.522617 4.084240 45 Au 8.991072 15.501249 9.966927 46 Au 9.238480 15.562090 4.084688 47 Au 15.259034 8.110090 9.931678 48 Au 15.229404 7.946382 4.115887 49 Au 11.010073 5.305056 3.788987 50 S 10.712702 3.156163 4.724139 51 Au 11.074708 3.413114 7.027448 52 Au 10.515457 5.201972 10.249845 53 S 11.477072 3.247683 9.334038 54 Au 13.573790 13.223062 3.772795 55 S 15.560756 14.041942 4.745923 56 Au 15.163998 14.192343 7.056800 57 Au 13.847300 12.843923 10.287881 58 S 15.067253 14.637606 9.360729 59 Au 5.475253 11.499327 3.740437 60 S 3.750499 12.825463 4.660758 61 Au 3.780721 12.387422 6.966888 62 Au 5.575146 11.890683 10.214544 63 S 3.418569 12.076288 9.264131 64 Au 10.012585 10.002836 6.993541 65 C 3.153768 8.601639 3.180270 66 C 6.879412 3.414637 3.752513 67 C 2.860377 8.164397 9.969238 68 C 7.223047 3.540436 10.818146 69 C 2.754671 13.697269 9.810457 70 C 2.162270 12.083664 4.115108 71 C 8.089657 11.459349 1.683376 72 C 7.519562 10.154150 12.287317 73 C 5.793245 15.545207 10.889706 74 C 11.975080 17.013948 10.249336 75 C 12.262688 16.649535 3.211643 76 C 5.917627 16.004240 3.700210 77 C 12.231944 10.991920 1.696026 78 C 15.705908 15.801347 4.242440 79 C 16.802326 14.456984 9.931356 80 C 11.339407 12.009948 12.291041 81 C 16.944825 10.847969 10.834776 82 C 15.043826 4.755080 10.267515 83 C 14.662278 4.803586 3.172190 84 C 17.310408 10.567510 3.859657 85 C 9.751604 7.560107 1.705940 86 C 12.149265 2.152144 4.175574 87 C 10.391966 1.853660 9.833161 88 C 10.999359 7.770285 12.286071 89 H 2.922778 7.781382 2.488574 90 H 3.876755 9.290572 2.727756 91 H 2.229341 9.139041 3.426933 92 H 6.385382 3.310828 4.723894 93 H 7.795886 2.812065 3.732498 94 H 6.203311 3.101158 2.946944 95 H 2.378600 7.524012 10.719686 96 H 2.750152 7.728883 8.970254 97 H 2.419960 9.169559 9.989400 98 H 7.535587 2.512471 10.596742 99 H 6.361346 3.518086 11.496777 100 H 8.052647 4.093444 11.273824 101 H 2.725873 13.703614 10.907301 102 H 1.736720 13.793295 9.412786 103 H 3.373475 14.521809 9.442890 104 H 2.033327 11.082103 4.535876 105 H 2.162966 12.040078 3.019157 106 H 1.353352 12.739381 4.460363 107 H 7.444010 11.918292 0.924817 108 H 8.914108 10.922956 1.196129 109 H 8.496245 12.230409 2.344830 110 H 8.515115 9.949001 12.700795 111 H 7.213326 9.326163 11.640851 112 H 6.796795 10.279178 13.103470 113 H 5.886185 14.543340 11.324200 114 H 4.743361 15.752646 10.651373 115 H 6.161772 16.302141 11.592829 116 H 11.611138 17.422837 9.300935 117 H 13.064206 16.883487 10.207276 118 H 11.704498 17.680580 11.079242 119 H 11.657506 17.216158 2.493568 120 H 12.543350 15.675373 2.793205 121 H 13.164024 17.222917 3.460227 122 H 4.932620 15.520885 3.687873 123 H 5.996732 16.727893 2.878416 124 H 6.076425 16.504471 4.660652 125 H 12.850526 11.341015 0.860184 126 H 11.341408 10.479088 1.314923 127 H 12.807395 10.303951 2.321167 128 H 15.753204 15.838581 3.146525 129 H 16.639163 16.187576 4.672846 130 H 14.857787 16.389389 4.607960 131 H 17.368975 15.316621 9.552214 132 H 17.246700 13.526721 9.565583 133 H 16.796850 14.467778 11.027837 134 H 10.679152 11.250757 12.731262 135 H 10.758738 12.647847 11.617086 136 H 11.793661 12.618384 13.083339 137 H 17.705322 11.598455 10.591319 138 H 17.358261 10.133263 11.555128 139 H 16.056704 11.336993 11.250549 140 H 15.522908 4.791260 9.282342 141 H 14.378886 3.882675 10.330666 142 H 15.804643 4.712165 11.058563 143 H 14.677393 3.730409 3.402242 144 H 15.480385 5.038681 2.480196 145 H 13.697944 5.075289 2.727419 146 H 17.420918 11.659483 3.836721 147 H 17.917403 10.107927 3.069020 148 H 17.613581 10.180796 4.838278 149 H 9.701025 6.795844 0.919411 150 H 9.776308 8.558386 1.250882 151 H 8.878397 7.480997 2.361608 152 H 12.128938 2.104706 3.079961 153 H 12.030649 1.146354 4.597730 154 H 13.089167 2.593053 4.519094 155 H 10.380990 1.804823 10.928963 156 H 10.827456 0.934224 9.421245 157 H 9.376337 1.985190 9.448720 158 H 11.865112 7.955691 11.643775 159 H 11.269028 7.063347 13.080622 160 H 10.659551 8.715991 12.726082 ---------------------------------------------------------------------- Energy is -20.830282627 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.250 4.544 Dihedral: 7 39 9 40 -6.314 -5.496 Dihedral: 40 9 31 10 5.861 5.258 Dihedral: 10 31 23 28 -6.152 -5.341 Dihedral: 28 23 12 14 5.613 4.829 Dihedral: 14 12 6 13 -6.046 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 193 -18979.0126927 -0.0000470 0.000768 0.009443 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618893Ha -20.4364831Ha 1.44E-02 180.6m 1 Ef -18978.612153Ha -20.4297434Ha 1.12E-02 180.6m 2 Ef -18978.619737Ha -20.4373273Ha 2.48E-03 180.7m 3 Ef -18978.619041Ha -20.4366314Ha 1.22E-03 180.7m 4 Ef -18978.618930Ha -20.4365197Ha 8.27E-04 180.8m 5 Ef -18978.618893Ha -20.4364833Ha 5.79E-04 180.8m 6 Ef -18978.618890Ha -20.4364798Ha 9.10E-05 180.9m 7 Ef -18978.618911Ha -20.4365005Ha 3.76E-05 180.9m 8 Ef -18978.618914Ha -20.4365044Ha 1.88E-05 181.0m 9 Ef -18978.618916Ha -20.4365058Ha 1.05E-05 181.0m 10 Ef -18978.618917Ha -20.4365069Ha 5.61E-06 181.1m 11 Ef -18978.618918Ha -20.4365078Ha 2.55E-06 181.1m 12 Ef -18978.618918Ha -20.4365084Ha 1.12E-06 181.2m 13 Ef -18978.618919Ha -20.4365086Ha 6.68E-07 181.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16826Ha -4.578eV Energy of Lowest Unoccupied Molecular Orbital: -0.11552Ha -3.144eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.745206 21.129271 17.646849 -0.000017 0.000450 -0.000663 df S 14.413281 22.180785 21.479303 0.000132 -0.000253 -0.000084 df Au 15.859309 18.622626 8.776186 0.000359 0.000218 0.000308 df S 13.422444 19.310381 4.931556 -0.000016 0.000083 -0.000227 df Au 18.030068 24.296747 13.258224 0.000126 -0.000008 0.000106 df Au 21.827066 26.640382 16.208033 0.001476 0.003740 0.000064 df Au 13.718541 25.355182 10.283981 -0.002630 0.003215 -0.000474 df Au 14.655731 15.446106 13.209279 -0.000437 0.000080 0.000359 df Au 10.728378 17.646717 16.115893 -0.004447 -0.000135 0.000411 df Au 15.982428 11.170165 10.263564 -0.001192 -0.004268 -0.000236 df Au 23.327304 22.542364 13.266194 -0.000117 0.000344 -0.000139 df Au 27.334697 20.335954 15.687872 -0.004671 -0.000843 0.000409 df Au 21.987804 26.934569 10.881218 -0.002184 -0.004091 0.000083 df Au 27.087696 20.238795 10.379775 0.004621 0.000610 -0.000008 df Au 13.552577 20.965722 13.181952 -0.000317 0.000262 -0.000061 df S 8.745346 15.756468 19.727983 -0.000237 -0.000217 -0.000030 df S 29.386856 19.245202 6.602326 0.000101 0.000225 0.000095 df Au 24.027546 16.943007 13.280600 0.000390 0.000030 -0.000039 df Au 21.888266 19.601819 17.679126 0.000101 0.000205 -0.000442 df S 23.955709 21.026369 21.538749 0.000306 0.000040 -0.000043 df Au 20.211991 21.735027 8.807453 -0.000393 0.000290 0.000354 df S 22.030723 23.538422 4.984633 -0.000078 -0.000256 -0.000126 df Au 24.063573 12.430174 16.194519 0.002513 -0.004012 0.000345 df S 21.344418 31.086304 9.004348 -0.000192 -0.000033 0.000114 df S 21.248598 29.034646 20.016371 0.000064 0.000398 0.000322 df Au 19.815069 13.257496 13.191366 0.000102 0.000377 -0.000441 df S 26.464720 11.789803 19.987616 -0.000066 -0.000039 0.000108 df Au 24.329119 12.217327 10.880287 -0.002949 0.003841 0.000236 df S 28.256008 10.783715 8.971319 0.000096 0.000006 -0.000094 df S 31.265679 18.819075 17.527612 0.000117 0.000289 -0.000418 df Au 15.889809 10.835490 15.585163 0.001092 0.004365 0.000127 df S 12.657839 8.136398 17.439347 0.000263 -0.000183 0.000197 df S 13.932339 9.735409 6.475124 0.000049 0.000097 0.000062 df S 13.546381 27.767224 6.441103 -0.000134 0.000383 -0.000495 df Au 17.989937 15.923596 17.628508 0.000303 -0.000120 -0.000406 df S 18.123620 13.359418 21.442799 0.000267 0.000246 -0.000276 df Au 20.749862 16.406964 8.772496 0.000089 -0.000031 -0.000072 df S 21.384754 13.871211 4.986364 -0.000277 -0.000177 0.000090 df Au 13.427027 25.539976 15.618788 0.003432 -0.003318 -0.000068 df Au 10.442507 17.586859 10.796929 0.004702 0.000439 0.000208 df S 7.195279 14.912623 8.961813 -0.000149 0.000146 -0.000396 df S 12.752496 29.636448 17.616402 0.000351 -0.000062 -0.000049 df Au 10.739399 11.971917 18.576753 0.000057 0.000334 -0.000215 df Au 10.568925 12.326708 7.716586 0.000334 -0.000129 0.000073 df Au 16.991420 29.290277 18.836265 -0.000038 -0.000084 -0.000057 df Au 17.456348 29.403818 7.717617 -0.000033 -0.000049 0.000224 df Au 28.832998 15.326805 18.768888 -0.000348 -0.000004 -0.000027 df Au 28.776970 15.017934 7.776245 -0.000163 0.000322 0.000072 df Au 20.801772 10.023584 7.156824 0.000205 0.000170 0.000102 df S 20.247083 5.961866 8.924949 0.000127 -0.000058 0.000097 df Au 20.929006 6.447944 13.278785 -0.000171 0.000094 0.000042 df Au 19.872545 9.828532 19.371968 -0.000149 0.000211 0.000019 df S 21.685471 6.136249 17.639613 0.000052 -0.000506 0.000118 df Au 25.654890 24.988136 7.126574 -0.000068 0.000140 -0.000207 df S 29.406876 26.540193 8.969609 -0.000269 -0.000307 -0.000454 df Au 28.655638 26.823219 13.336729 0.000046 -0.000096 0.000206 df Au 26.166570 24.275047 19.445312 -0.000094 -0.000075 0.000097 df S 28.476488 27.662236 17.689169 0.000054 -0.000091 -0.000154 df Au 10.346687 21.732053 7.063278 0.000063 -0.000252 0.000168 df S 7.084641 24.237140 8.804552 -0.000143 -0.000038 0.000238 df Au 7.145685 23.410969 13.163061 0.000009 -0.000064 -0.000074 df Au 10.533621 22.468532 19.304396 0.000209 -0.000192 -0.000058 df S 6.459461 22.824466 17.505619 -0.000211 0.000162 -0.000212 df Au 18.920117 18.899316 13.213826 0.000099 0.000124 0.000045 df C 5.962414 16.255128 6.003962 0.000412 -0.000220 0.000976 df C 13.000808 6.451581 7.098047 0.000059 0.000143 0.000017 df C 5.405939 15.429396 18.833227 0.000302 0.000014 -0.000050 df C 13.647744 6.695087 20.447994 0.000341 -0.000423 -0.000014 df C 5.207324 25.889069 18.539415 0.000279 -0.000691 -0.000119 df C 4.083622 22.828767 7.775931 -0.000055 0.000180 -0.000011 df C 15.290106 21.654814 3.179807 0.000242 0.000138 -0.000082 df C 14.209977 19.185443 23.221802 -0.000076 -0.000460 0.000307 df C 10.951842 29.374929 20.583739 -0.000758 0.000072 0.000156 df C 22.630531 32.150712 19.363462 -0.000347 -0.000364 0.000110 df C 23.167960 31.460917 6.063778 0.000686 0.000002 -0.000060 df C 11.184700 30.244090 6.999070 0.000677 -0.000786 -0.000082 df C 23.116917 20.769044 3.202211 -0.000131 -0.000516 -0.000193 df C 29.679433 29.866755 8.017596 -0.000062 0.000046 -0.000194 df C 31.756695 27.314519 18.768175 0.000284 0.000231 0.000167 df C 21.426789 22.695724 23.228442 0.000584 -0.000198 -0.000159 df C 32.018709 20.498330 20.481135 0.000179 0.000764 0.000499 df C 28.428855 8.985818 19.399310 -0.000007 0.000140 0.000109 df C 27.706294 9.081046 5.989616 -0.000184 0.000012 0.000367 df C 32.710911 19.970477 7.298005 -0.000374 -0.000128 0.000013 df C 18.426974 14.288429 3.224943 0.000802 -0.000269 0.000518 df C 22.965448 4.068482 7.891092 0.000186 -0.000209 -0.000242 df C 19.633922 3.502820 18.581082 0.000248 0.000833 0.000164 df C 20.787406 14.685619 23.219592 -0.000110 -0.000007 -0.000307 df H 5.523697 14.702582 4.699081 -0.000404 -0.000367 -0.000401 df H 7.329526 17.555945 5.146097 0.000567 0.000516 -0.000006 df H 4.215423 17.272143 6.470268 -0.000774 0.000201 0.000161 df H 12.066793 6.259408 8.934254 0.000044 -0.000111 -0.000185 df H 14.732779 5.312615 7.062128 0.000038 0.000035 -0.000119 df H 11.723230 5.858022 5.576018 0.000091 0.000120 -0.000317 df H 4.492456 14.218160 20.247827 0.000135 -0.000064 0.000261 df H 5.201357 14.606806 16.945179 -0.000114 0.000053 0.000078 df H 4.571431 17.327565 18.870047 -0.000172 0.000181 0.000017 df H 14.236052 4.751433 20.032968 -0.000057 -0.000131 0.000053 df H 12.018394 6.655922 21.728537 0.000032 -0.000184 0.000101 df H 15.215048 7.737725 21.311615 0.000023 -0.000364 -0.000002 df H 5.152511 25.899412 20.612368 -0.000214 0.000204 0.000337 df H 3.283894 26.073975 17.787430 -0.000045 0.000221 0.000177 df H 6.380117 27.445616 17.846973 0.000035 0.000438 0.000019 df H 3.845627 20.935782 8.572310 -0.000066 0.000035 0.000189 df H 4.082846 22.745834 5.704668 -0.000240 0.000029 -0.000132 df H 2.553244 24.065525 8.428922 -0.000071 -0.000042 -0.000218 df H 14.070603 22.520688 1.744704 -0.000012 -0.000079 0.000086 df H 16.848294 20.639866 2.260797 0.000375 -0.000048 -0.000191 df H 16.056198 23.113346 4.430020 0.000121 0.000320 0.000160 df H 16.092076 18.798723 24.000962 0.000149 -0.000008 0.000063 df H 13.631619 17.620418 22.000605 -0.000069 0.000018 0.000082 df H 12.845103 19.424367 24.764438 -0.000012 -0.000161 0.000090 df H 11.128537 27.482151 21.405684 -0.000101 0.000010 -0.000116 df H 8.967754 29.765873 20.134030 0.000124 0.000044 -0.000021 df H 11.650744 30.805981 21.910249 -0.000133 -0.000150 0.000159 df H 21.942955 32.920098 17.569636 -0.000362 -0.000111 0.000022 df H 24.688831 31.903662 19.286620 0.000208 -0.000026 -0.000109 df H 22.115408 33.410965 20.929726 0.000016 0.000096 0.000397 df H 22.022754 32.530682 4.707956 0.000147 0.000063 0.000209 df H 23.699316 29.620819 5.272148 0.000013 -0.000395 0.000254 df H 24.869387 32.546782 6.533183 0.000073 -0.000010 0.000063 df H 9.322195 29.332691 6.975852 -0.000247 -0.000047 -0.000062 df H 11.332461 31.614558 5.448601 0.000042 -0.000110 -0.000199 df H 11.487588 31.186982 8.815265 -0.000009 0.000143 0.000009 df H 24.284983 21.428665 1.623221 -0.000252 -0.000330 0.000368 df H 21.434741 19.801544 2.480699 0.000510 0.000196 0.000281 df H 24.201079 19.469405 4.386332 -0.000282 0.000453 -0.000527 df H 29.766645 29.937558 5.947192 0.000064 -0.000083 -0.000232 df H 31.442173 30.598561 8.829834 0.000010 -0.000093 0.000217 df H 28.075415 30.974537 8.708555 -0.000248 0.000410 -0.000085 df H 32.829246 28.936308 18.047830 -0.000029 0.000044 0.000025 df H 32.590398 25.553782 18.076685 0.000269 -0.000024 0.000184 df H 31.747230 27.336499 20.840758 -0.000136 -0.000043 0.000149 df H 20.180471 21.258811 24.059219 -0.000720 -0.000568 0.000066 df H 20.327228 23.900009 21.954386 -0.000325 0.000473 -0.000726 df H 22.284569 23.845975 24.726990 0.000075 0.000520 0.000388 df H 33.454595 21.918136 20.022305 -0.000218 -0.000373 -0.000101 df H 32.801973 19.144450 21.837793 -0.000317 0.000408 -0.000302 df H 30.339076 21.418166 21.268644 0.000242 0.000050 -0.000319 df H 29.332410 9.059687 17.536773 0.000453 -0.000128 -0.000720 df H 27.171535 7.337287 19.515053 -0.000722 -0.000540 0.000327 df H 29.867697 8.901114 20.893525 0.000382 0.000197 0.000650 df H 27.733898 7.051783 6.421033 0.000254 -0.000503 0.000061 df H 29.254046 9.524470 4.682746 0.000031 0.000174 -0.000109 df H 25.885459 9.597177 5.146343 -0.000307 -0.000185 -0.000105 df H 32.917174 22.034094 7.253706 0.000291 0.000128 0.000117 df H 33.861659 19.101559 5.807095 -0.000255 -0.000089 -0.000309 df H 33.279545 19.241957 9.149572 0.000254 -0.000006 0.000083 df H 18.331703 12.843438 1.738339 -0.000306 -0.000193 -0.000616 df H 18.472531 16.175970 2.365431 -0.000085 0.000544 -0.000293 df H 16.775646 14.139032 4.463911 -0.000378 -0.000142 0.000484 df H 22.927778 3.978896 5.820811 -0.000127 -0.000020 0.000074 df H 22.743334 2.167508 8.688889 0.000017 0.000038 0.000155 df H 24.739705 4.904307 8.541983 -0.000216 -0.000118 -0.000145 df H 19.609532 3.411167 20.652295 0.000047 -0.000129 0.000190 df H 20.457699 1.764372 17.803664 -0.000031 -0.000101 -0.000383 df H 17.716223 3.754047 17.850430 -0.000326 -0.000310 0.000100 df H 22.422172 15.035248 22.004562 0.000074 -0.000081 0.000001 df H 21.297262 13.348427 24.719508 0.000071 -0.000195 -0.000373 df H 20.147042 16.474082 24.049589 -0.000191 0.000055 -0.000133 df binding energy -20.8303477Ha -566.82284eV -13071.502kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.1754923Ha Electrostatic = -0.9147576Ha Exchange-correlation = 7.3478190Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3938391Ha ===================== Total DFT-D energy = -18979.0127578Ha Total Energy Binding E Time Iter Ef -18979.012758Ha -20.8303477Ha 181.4m 15 Df binding energy extrapolated to T=0K -20.8303477 Ha -566.82284 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 194 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.861182 11.181129 9.338310 2 S 7.627180 11.737566 11.366358 3 Au 8.392385 9.854669 4.644158 4 S 7.102851 10.218614 2.609667 5 Au 9.541101 12.857285 7.015950 6 Au 11.550386 14.097483 8.576921 7 Au 7.259539 13.417384 5.442048 8 Au 7.755479 8.173727 6.990049 9 Au 5.677213 9.338241 8.528163 10 Au 8.457537 5.910997 5.431244 11 Au 12.344278 11.928905 7.020168 12 Au 14.464899 10.761323 8.301665 13 Au 11.635445 14.253160 5.758093 14 Au 14.334191 10.709909 5.492740 15 Au 7.171715 11.094582 6.975589 16 S 4.627838 8.337964 10.439599 17 S 15.550855 10.184122 3.493800 18 Au 12.714830 8.965853 7.027791 19 Au 11.582771 10.372836 9.355391 20 S 12.676815 11.126675 11.397815 21 Au 10.695725 11.501681 4.660703 22 S 11.658156 12.455997 2.637754 23 Au 12.733895 6.577765 8.569770 24 S 11.294979 16.450164 4.764896 25 S 11.244274 15.364473 10.592207 26 Au 10.485683 7.015565 6.980570 27 S 14.004527 6.238895 10.576991 28 Au 12.874415 6.465131 5.757600 29 S 14.952435 5.706496 4.747417 30 S 16.545085 9.958626 9.275213 31 Au 8.408525 5.733894 8.247313 32 S 6.698240 4.305596 9.228505 33 S 7.372676 5.151756 3.426488 34 S 7.168436 14.693782 3.408485 35 Au 9.519865 8.426404 9.328605 36 S 9.590607 7.069500 11.347041 37 Au 10.980354 8.682191 4.642205 38 S 11.316324 7.340329 2.638670 39 Au 7.105276 13.515173 8.265107 40 Au 5.525937 9.306565 5.713489 41 S 3.807578 7.891420 4.742387 42 S 6.748330 15.682933 9.322199 43 Au 5.683045 6.335266 9.830394 44 Au 5.592834 6.523013 4.083442 45 Au 8.991472 15.499747 9.967722 46 Au 9.237502 15.559830 4.083987 47 Au 15.257766 8.110596 9.932068 48 Au 15.228117 7.947148 4.115012 49 Au 11.007824 5.304252 3.787228 50 S 10.714295 3.154883 4.722879 51 Au 11.075153 3.412105 7.026830 52 Au 10.516098 5.201035 10.251204 53 S 11.475457 3.247163 9.334481 54 Au 13.575983 13.223152 3.771220 55 S 15.561448 14.044466 4.746512 56 Au 15.163910 14.194236 7.057493 57 Au 13.846752 12.845801 10.290016 58 S 15.069109 14.638225 9.360705 59 Au 5.475231 11.500107 3.737726 60 S 3.749031 12.825742 4.659168 61 Au 3.781334 12.388551 6.965592 62 Au 5.574152 11.889835 10.215447 63 S 3.418200 12.078187 9.263574 64 Au 10.012095 10.001087 6.992456 65 C 3.155174 8.601844 3.177160 66 C 6.879731 3.414030 3.756125 67 C 2.860700 8.164885 9.966115 68 C 7.222075 3.542887 10.820613 69 C 2.755597 13.699906 9.810636 70 C 2.160960 12.080463 4.114845 71 C 8.091176 11.459234 1.682681 72 C 7.519596 10.152499 12.288448 73 C 5.795465 15.544543 10.892445 74 C 11.975561 17.013424 10.246703 75 C 12.259956 16.648400 3.208813 76 C 5.918689 16.004483 3.703748 77 C 12.232946 10.990505 1.694537 78 C 15.705680 15.804806 4.242729 79 C 16.804920 14.454221 9.931690 80 C 11.338569 12.010060 12.291962 81 C 16.943571 10.847249 10.838150 82 C 15.043902 4.755090 10.265673 83 C 14.661539 4.805483 3.169568 84 C 17.309869 10.567921 3.861938 85 C 9.751135 7.561111 1.706566 86 C 12.152792 2.152948 4.175786 87 C 10.389824 1.853613 9.832685 88 C 11.000222 7.771295 12.287279 89 H 2.923014 7.780271 2.486647 90 H 3.878618 9.290206 2.723197 91 H 2.230706 9.140025 3.423919 92 H 6.385472 3.312336 4.727804 93 H 7.796251 2.811315 3.737117 94 H 6.203666 3.099931 2.950701 95 H 2.377305 7.523926 10.714689 96 H 2.752440 7.729589 8.967003 97 H 2.419097 9.169353 9.985599 98 H 7.533394 2.514350 10.600990 99 H 6.359860 3.522162 11.498247 100 H 8.051457 4.094628 11.277621 101 H 2.726591 13.705378 10.907596 102 H 1.737762 13.797754 9.412703 103 H 3.376212 14.523595 9.444211 104 H 2.035018 11.078739 4.536271 105 H 2.160549 12.036577 3.018780 106 H 1.351118 12.734927 4.460394 107 H 7.445843 11.917435 0.923258 108 H 8.915733 10.922147 1.196362 109 H 8.496574 12.231056 2.344265 110 H 8.515560 9.947856 12.700762 111 H 7.213542 9.324324 11.642219 112 H 6.797336 10.278933 13.104776 113 H 5.888968 14.542928 11.327400 114 H 4.745531 15.751422 10.654470 115 H 6.165308 16.301823 11.594405 116 H 11.611712 17.420566 9.297451 117 H 13.064766 16.882691 10.206040 118 H 11.702970 17.680322 11.075534 119 H 11.653939 17.214496 2.491343 120 H 12.541138 15.674662 2.789901 121 H 13.160313 17.223015 3.457212 122 H 4.933093 15.522191 3.691462 123 H 5.996880 16.729703 2.883276 124 H 6.078970 16.503440 4.664837 125 H 12.851060 11.339561 0.858971 126 H 11.342777 10.478526 1.312729 127 H 12.806660 10.302765 2.321147 128 H 15.751830 15.842274 3.147119 129 H 16.638482 16.192061 4.672547 130 H 14.856870 16.391019 4.608369 131 H 17.372489 15.312435 9.550501 132 H 17.246096 13.522479 9.565770 133 H 16.799911 14.465852 11.028454 134 H 10.679045 11.249678 12.731590 135 H 10.756706 12.647340 11.617761 136 H 11.792486 12.618747 13.084960 137 H 17.703409 11.598578 10.595348 138 H 17.358057 10.130807 11.556062 139 H 16.054748 11.334005 11.254882 140 H 15.522043 4.794180 9.280060 141 H 14.378557 3.882725 10.326921 142 H 15.805305 4.710267 11.056378 143 H 14.676147 3.731643 3.397864 144 H 15.480575 5.040132 2.478003 145 H 13.697995 5.078607 2.723327 146 H 17.419018 11.659941 3.838496 147 H 17.918818 10.108110 3.072982 148 H 17.610777 10.182405 4.841745 149 H 9.700720 6.796455 0.919890 150 H 9.775243 8.559955 1.251732 151 H 8.877289 7.482053 2.362200 152 H 12.132857 2.105541 3.080241 153 H 12.035254 1.146996 4.597962 154 H 13.091688 2.595248 4.520223 155 H 10.376917 1.805112 10.928724 156 H 10.825748 0.933665 9.421293 157 H 9.375022 1.986556 9.446041 158 H 11.865302 7.956311 11.644313 159 H 11.270025 7.063683 13.081000 160 H 10.661355 8.717709 12.726494 ---------------------------------------------------------------------- Energy is -20.830347730 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.281 4.544 Dihedral: 7 39 9 40 -6.306 -5.496 Dihedral: 40 9 31 10 5.810 5.258 Dihedral: 10 31 23 28 -6.141 -5.341 Dihedral: 28 23 12 14 5.582 4.829 Dihedral: 14 12 6 13 -6.080 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 194 -18979.0127578 -0.0000651 0.000976 0.011625 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.618967Ha -20.4365570Ha 1.44E-02 181.5m 1 Ef -18978.612243Ha -20.4298327Ha 1.12E-02 181.6m 2 Ef -18978.619828Ha -20.4374179Ha 2.48E-03 181.6m 3 Ef -18978.619130Ha -20.4367196Ha 1.21E-03 181.7m 4 Ef -18978.619017Ha -20.4366074Ha 8.20E-04 181.7m 5 Ef -18978.618982Ha -20.4365718Ha 5.74E-04 181.8m 6 Ef -18978.618979Ha -20.4365689Ha 9.10E-05 181.8m 7 Ef -18978.619000Ha -20.4365895Ha 3.76E-05 181.9m 8 Ef -18978.619004Ha -20.4365935Ha 1.88E-05 181.9m 9 Ef -18978.619005Ha -20.4365949Ha 1.05E-05 182.0m 10 Ef -18978.619006Ha -20.4365959Ha 5.78E-06 182.0m 11 Ef -18978.619007Ha -20.4365969Ha 2.57E-06 182.1m 12 Ef -18978.619007Ha -20.4365974Ha 1.14E-06 182.1m 13 Ef -18978.619008Ha -20.4365976Ha 6.78E-07 182.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16829Ha -4.579eV Energy of Lowest Unoccupied Molecular Orbital: -0.11554Ha -3.144eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.745341 21.126585 17.645789 0.000032 0.000450 -0.000592 df S 14.412841 22.179185 21.476754 0.000179 0.000034 -0.000320 df Au 15.856771 18.619941 8.780680 0.000261 0.000116 0.000652 df S 13.422900 19.309301 4.932553 -0.000124 -0.000049 -0.000052 df Au 18.030065 24.296336 13.256990 0.000246 0.000064 0.000095 df Au 21.829250 26.638271 16.205396 0.001537 0.003626 -0.000023 df Au 13.714646 25.352359 10.285722 -0.002708 0.003122 -0.000297 df Au 14.651533 15.444687 13.207802 -0.000527 0.000203 0.000187 df Au 10.727334 17.645796 16.119004 -0.004580 -0.000234 0.000708 df Au 15.982210 11.169677 10.264876 -0.001267 -0.004308 -0.000315 df Au 23.323212 22.540948 13.264622 -0.000312 0.000475 -0.000057 df Au 27.335023 20.341790 15.686195 -0.004601 -0.000809 0.000453 df Au 21.986743 26.933093 10.874968 -0.002172 -0.004008 -0.000099 df Au 27.086054 20.239934 10.375218 0.004757 0.000570 -0.000310 df Au 13.551902 20.963334 13.182760 -0.000300 0.000050 -0.000250 df S 8.741726 15.760723 19.729116 -0.000284 0.000017 -0.000143 df S 29.387667 19.245551 6.601134 -0.000245 0.000049 0.000245 df Au 24.031577 16.941008 13.279542 0.000399 -0.000105 -0.000100 df Au 21.885690 19.601315 17.677728 0.000000 0.000222 -0.000408 df S 23.952150 21.025346 21.538165 0.000051 -0.000272 0.000009 df Au 20.212366 21.734097 8.804812 -0.000294 0.000360 0.000359 df S 22.034851 23.539999 4.984144 -0.000033 0.000113 0.000045 df Au 24.064459 12.428077 16.194628 0.002554 -0.004041 0.000419 df S 21.341440 31.084078 8.999585 -0.000136 0.000004 0.000019 df S 21.251703 29.034427 20.014556 0.000035 0.000369 0.000529 df Au 19.816848 13.258024 13.193806 0.000367 0.000536 -0.000407 df S 26.463024 11.786179 19.987143 -0.000263 -0.000238 -0.000061 df Au 24.326769 12.212889 10.880367 -0.002979 0.003824 0.000304 df S 28.253501 10.784736 8.967717 0.000057 -0.000133 -0.000062 df S 31.262757 18.821725 17.532482 0.000237 0.000486 -0.000188 df Au 15.889347 10.835730 15.589028 0.000810 0.004118 0.000384 df S 12.659142 8.141629 17.443044 0.000401 0.000013 0.000186 df S 13.933853 9.731670 6.475911 0.000133 0.000138 -0.000088 df S 13.543647 27.767467 6.440573 0.000093 0.000434 -0.000688 df Au 17.991440 15.920216 17.628170 0.000427 -0.000047 -0.000536 df S 18.124859 13.356039 21.446581 0.000203 -0.000066 -0.000148 df Au 20.749204 16.404760 8.773901 0.000064 -0.000050 0.000056 df S 21.385234 13.870577 4.986320 -0.000020 -0.000232 0.000068 df Au 13.425804 25.539642 15.620232 0.003344 -0.003179 0.000034 df Au 10.440692 17.590458 10.795966 0.004819 0.000551 0.000198 df S 7.196780 14.913819 8.956320 -0.000203 0.000052 -0.000353 df S 12.754270 29.635007 17.619508 0.000316 -0.000063 -0.000103 df Au 10.742045 11.976235 18.580566 0.000291 0.000076 -0.000225 df Au 10.570061 12.326244 7.714816 0.000222 -0.000043 0.000108 df Au 16.993157 29.288812 18.837839 -0.000169 -0.000095 -0.000003 df Au 17.453523 29.400301 7.715501 -0.000114 -0.000095 0.000185 df Au 28.831125 15.326308 18.769995 -0.000279 0.000032 -0.000047 df Au 28.775759 15.020289 7.774047 -0.000159 0.000566 -0.000032 df Au 20.797325 10.021635 7.153626 -0.000002 0.000131 0.000019 df S 20.249994 5.959397 8.922359 0.000213 -0.000054 -0.000124 df Au 20.930308 6.445485 13.277481 -0.000097 0.000043 0.000023 df Au 19.874045 9.825756 19.374103 -0.000036 0.000009 -0.000065 df S 21.682261 6.134907 17.640251 -0.000186 -0.000306 0.000287 df Au 25.659794 24.987527 7.125228 -0.000146 0.000037 -0.000304 df S 29.409289 26.545092 8.972079 -0.000267 -0.000398 -0.000268 df Au 28.655035 26.826951 13.338379 -0.000024 -0.000053 0.000291 df Au 26.166204 24.278046 19.449232 -0.000063 0.000076 0.000211 df S 28.479371 27.663394 17.689931 -0.000002 0.000003 -0.000573 df Au 10.346547 21.733593 7.058404 0.000207 -0.000310 -0.000021 df S 7.082900 24.237997 8.801873 -0.000048 0.000162 0.000367 df Au 7.147296 23.412688 13.160974 0.000045 -0.000074 -0.000182 df Au 10.531499 22.467015 19.305162 0.000157 -0.000250 -0.000018 df S 6.458641 22.827714 17.505016 -0.000091 0.000021 -0.000138 df Au 18.918829 18.894943 13.211266 -0.000021 -0.000047 -0.000158 df C 5.965744 16.255040 5.996261 0.000364 -0.000135 0.000759 df C 13.002106 6.448299 7.105709 0.000056 0.000057 -0.000020 df C 5.405340 15.430838 18.826001 0.000329 0.000043 0.000066 df C 13.645219 6.702344 20.452690 0.000196 -0.000280 -0.000104 df C 5.209354 25.895056 18.539443 0.000146 -0.000280 -0.000053 df C 4.082253 22.822273 7.776750 -0.000250 0.000002 -0.000031 df C 15.290753 21.653738 3.178376 0.000388 0.000204 -0.000210 df C 14.209706 19.183302 23.222720 -0.000092 -0.000739 0.000537 df C 10.957848 29.373417 20.589082 -0.000546 0.000128 0.000249 df C 22.633268 32.151160 19.357713 -0.000108 -0.000033 0.000083 df C 23.161400 31.458453 6.058224 0.000491 -0.000078 -0.000075 df C 11.184394 30.245959 7.006990 0.000539 -0.000658 -0.000081 df C 23.118955 20.767841 3.200563 0.000059 -0.000659 -0.000545 df C 29.678402 29.872890 8.018666 0.000057 0.000494 -0.000230 df C 31.760907 27.308852 18.767965 0.000563 0.000093 0.000295 df C 21.425801 22.696759 23.230085 0.000414 -0.000089 -0.000075 df C 32.015304 20.495110 20.487742 0.000059 0.000544 0.000342 df C 28.428505 8.984313 19.395582 0.000089 -0.000004 0.000126 df C 27.704927 9.086936 5.983745 -0.000163 0.000129 0.000581 df C 32.711980 19.972554 7.303094 0.000013 -0.000060 -0.000030 df C 18.426154 14.289659 3.225587 0.000664 -0.000189 0.000397 df C 22.972021 4.070499 7.892113 0.000152 -0.000169 -0.000148 df C 19.628738 3.501938 18.579835 0.000176 0.000610 0.000118 df C 20.789004 14.686881 23.221358 -0.000010 0.000167 -0.000080 df H 5.527389 14.700380 4.693944 -0.000382 -0.000412 -0.000326 df H 7.333058 17.555301 5.137680 0.000577 0.000557 -0.000031 df H 4.218936 17.271865 6.463111 -0.000739 0.000175 0.000245 df H 12.066368 6.261003 8.941948 -0.000009 -0.000115 -0.000072 df H 14.734347 5.309160 7.073753 0.000117 -0.000020 -0.000111 df H 11.725601 5.852259 5.583790 0.000088 0.000154 -0.000338 df H 4.487312 14.220187 20.237222 0.000154 0.000050 0.000013 df H 5.205586 14.606840 16.938409 -0.000150 0.000079 0.000220 df H 4.569607 17.327969 18.858941 -0.000117 0.000018 -0.000005 df H 14.232137 4.757373 20.042578 -0.000061 -0.000061 0.000165 df H 12.015635 6.666562 21.731789 0.000279 -0.000154 -0.000044 df H 15.212068 7.742922 21.318493 -0.000120 -0.000509 0.000014 df H 5.156054 25.903908 20.612190 -0.000168 0.000173 0.000267 df H 3.286035 26.082486 17.787891 -0.000080 0.000208 0.000195 df H 6.386084 27.447937 17.847223 0.000026 0.000234 0.000083 df H 3.850181 20.929471 8.575230 0.000001 0.000016 0.000186 df H 4.079525 22.737758 5.705461 -0.000275 0.000033 -0.000161 df H 2.550415 24.057456 8.429691 -0.000091 0.000039 -0.000253 df H 14.072466 22.517411 1.740759 0.000045 -0.000024 0.000022 df H 16.850147 20.638991 2.261805 0.000281 -0.000027 -0.000202 df H 16.052895 23.114472 4.428359 0.000047 0.000336 0.000174 df H 16.092031 18.796743 24.000415 0.000036 -0.000050 -0.000021 df H 13.632297 17.617354 22.002252 0.000036 -0.000017 0.000072 df H 12.845685 19.424882 24.765707 -0.000014 -0.000095 0.000131 df H 11.134942 27.481251 21.411922 -0.000188 0.000082 -0.000111 df H 8.972909 29.762028 20.140435 0.000081 -0.000035 -0.000099 df H 11.657712 30.804858 21.914309 -0.000107 -0.000219 0.000133 df H 21.944864 32.918346 17.563421 -0.000400 -0.000095 0.000088 df H 24.691246 31.903159 19.282366 0.000148 -0.000114 -0.000107 df H 22.114605 33.410689 20.922534 -0.000064 -0.000087 0.000257 df H 22.015785 32.526997 4.702838 0.000325 -0.000058 0.000346 df H 23.695093 29.620018 5.265327 0.000003 -0.000247 0.000229 df H 24.861290 32.546469 6.526956 -0.000076 -0.000042 0.000074 df H 9.321793 29.335039 6.986212 -0.000196 -0.000068 -0.000114 df H 11.328831 31.618226 5.458262 0.000009 -0.000170 -0.000090 df H 11.492899 31.186726 8.823380 0.000077 0.000188 0.000006 df H 24.288072 21.427949 1.623184 -0.000476 -0.000281 0.000399 df H 21.436911 19.802769 2.475353 0.000574 0.000123 0.000196 df H 24.197882 19.466363 4.388179 -0.000315 0.000341 -0.000289 df H 29.761908 29.944144 5.948987 -0.000003 -0.000011 0.000057 df H 31.440293 30.607870 8.828046 -0.000172 -0.000129 0.000062 df H 28.072994 30.975810 8.710553 0.000028 0.000103 -0.000260 df H 32.834722 28.928590 18.044306 -0.000065 0.000120 -0.000080 df H 32.588284 25.546125 18.074287 0.000164 -0.000015 0.000110 df H 31.753603 27.331589 20.841082 -0.000120 -0.000034 0.000372 df H 20.180271 21.259067 24.058715 -0.000493 -0.000450 -0.000108 df H 20.326431 23.900430 21.955936 -0.000268 0.000322 -0.000708 df H 22.283797 23.845366 24.730094 0.000081 0.000557 0.000514 df H 33.450228 21.917886 20.032076 -0.000042 -0.000230 -0.000144 df H 32.800911 19.138691 21.840778 -0.000273 0.000353 -0.000289 df H 30.334722 21.411219 21.278232 0.000156 0.000053 -0.000320 df H 29.328284 9.063257 17.532425 0.000236 -0.000036 -0.000462 df H 27.171775 7.336226 19.508718 -0.000570 -0.000287 0.000305 df H 29.869540 8.895386 20.886923 0.000348 0.000094 0.000527 df H 27.732197 7.056713 6.411420 0.000344 -0.000554 0.000060 df H 29.253092 9.530182 4.676959 0.000018 0.000104 -0.000217 df H 25.885271 9.605847 5.139008 -0.000349 -0.000105 -0.000197 df H 32.914819 22.036166 7.259825 0.000225 0.000020 0.000125 df H 33.867314 19.105056 5.815289 -0.000246 -0.000030 -0.000231 df H 33.275142 19.244403 9.156232 0.000185 0.000003 0.000039 df H 18.333744 12.844676 1.738875 -0.000202 -0.000281 -0.000529 df H 18.469321 16.178347 2.368942 -0.000167 0.000543 -0.000196 df H 16.774893 14.138184 4.464380 -0.000398 -0.000076 0.000448 df H 22.934223 3.979283 5.821820 -0.000209 -0.000008 0.000055 df H 22.752975 2.169456 8.691106 0.000018 -0.000027 0.000170 df H 24.744584 4.910235 8.543196 -0.000176 -0.000074 -0.000102 df H 19.602627 3.410627 20.651228 0.000076 -0.000113 0.000264 df H 20.452092 1.762942 17.802911 0.000065 -0.000150 -0.000360 df H 17.712943 3.759639 17.846734 -0.000240 -0.000087 0.000064 df H 22.421362 15.036614 22.003780 -0.000075 -0.000037 0.000061 df H 21.300146 13.348302 24.719139 -0.000020 -0.000276 -0.000523 df H 20.151143 16.476555 24.050393 -0.000022 0.000139 -0.000202 df binding energy -20.8304268Ha -566.82499eV -13071.551kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.1766108Ha Electrostatic = -0.9129177Ha Exchange-correlation = 7.3470086Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3938291Ha ===================== Total DFT-D energy = -18979.0128368Ha Total Energy Binding E Time Iter Ef -18979.012837Ha -20.8304268Ha 182.4m 15 Df binding energy extrapolated to T=0K -20.8304268 Ha -566.82499 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 195 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.861253 11.179708 9.337749 2 S 7.626947 11.736719 11.365009 3 Au 8.391042 9.853248 4.646536 4 S 7.103093 10.218042 2.610194 5 Au 9.541099 12.857068 7.015297 6 Au 11.551541 14.096366 8.575526 7 Au 7.257478 13.415891 5.442970 8 Au 7.753257 8.172976 6.989268 9 Au 5.676661 9.337753 8.529810 10 Au 8.457421 5.910738 5.431938 11 Au 12.342113 11.928156 7.019336 12 Au 14.465071 10.764412 8.300777 13 Au 11.634883 14.252379 5.754785 14 Au 14.333322 10.710512 5.490329 15 Au 7.171358 11.093318 6.976016 16 S 4.625922 8.340216 10.440199 17 S 15.551283 10.184307 3.493170 18 Au 12.716963 8.964796 7.027231 19 Au 11.581408 10.372569 9.354651 20 S 12.674932 11.126134 11.397506 21 Au 10.695923 11.501189 4.659306 22 S 11.660341 12.456831 2.637495 23 Au 12.734364 6.576655 8.569828 24 S 11.293404 16.448986 4.762375 25 S 11.245917 15.364357 10.591247 26 Au 10.486624 7.015844 6.981862 27 S 14.003629 6.236978 10.576741 28 Au 12.873172 6.462782 5.757642 29 S 14.951109 5.707037 4.745511 30 S 16.543538 9.960028 9.277790 31 Au 8.408280 5.734022 8.249358 32 S 6.698929 4.308364 9.230461 33 S 7.373478 5.149778 3.426905 34 S 7.166989 14.693911 3.408204 35 Au 9.520660 8.424616 9.328426 36 S 9.591262 7.067712 11.349042 37 Au 10.980006 8.681025 4.642948 38 S 11.316579 7.339993 2.638647 39 Au 7.104629 13.514996 8.265871 40 Au 5.524976 9.308470 5.712979 41 S 3.808372 7.892053 4.739481 42 S 6.749269 15.682170 9.323842 43 Au 5.684446 6.337551 9.832412 44 Au 5.593435 6.522767 4.082505 45 Au 8.992391 15.498972 9.968555 46 Au 9.236007 15.557969 4.082867 47 Au 15.256774 8.110333 9.932653 48 Au 15.227476 7.948394 4.113848 49 Au 11.005470 5.303221 3.785536 50 S 10.715835 3.153577 4.721509 51 Au 11.075842 3.410804 7.026140 52 Au 10.516892 5.199566 10.252334 53 S 11.473758 3.246453 9.334819 54 Au 13.578578 13.222830 3.770508 55 S 15.562726 14.047058 4.747820 56 Au 15.163591 14.196211 7.058366 57 Au 13.846559 12.847388 10.292090 58 S 15.070634 14.638838 9.361108 59 Au 5.475157 11.500922 3.735146 60 S 3.748109 12.826196 4.657750 61 Au 3.782186 12.389461 6.964488 62 Au 5.573029 11.889032 10.215852 63 S 3.417765 12.079906 9.263256 64 Au 10.011413 9.998773 6.991101 65 C 3.156936 8.601797 3.173085 66 C 6.880418 3.412293 3.760179 67 C 2.860383 8.165648 9.962291 68 C 7.220739 3.546728 10.823098 69 C 2.756671 13.703074 9.810651 70 C 2.160235 12.077027 4.115279 71 C 8.091518 11.458665 1.681924 72 C 7.519453 10.151366 12.288934 73 C 5.798643 15.543743 10.895273 74 C 11.977010 17.013661 10.243661 75 C 12.256485 16.647097 3.205874 76 C 5.918526 16.005472 3.707940 77 C 12.234024 10.989868 1.693665 78 C 15.705134 15.808053 4.243296 79 C 16.807148 14.451222 9.931579 80 C 11.338046 12.010608 12.292832 81 C 16.941769 10.845545 10.841646 82 C 15.043717 4.754294 10.263700 83 C 14.660816 4.808599 3.166462 84 C 17.310434 10.569021 3.864631 85 C 9.750701 7.561762 1.706907 86 C 12.156270 2.154015 4.176326 87 C 10.387081 1.853146 9.832025 88 C 11.001067 7.771963 12.288213 89 H 2.924968 7.779106 2.483928 90 H 3.880487 9.289865 2.718743 91 H 2.232565 9.139878 3.420131 92 H 6.385247 3.313180 4.731875 93 H 7.797080 2.809486 3.743269 94 H 6.204921 3.096882 2.954815 95 H 2.374583 7.524999 10.709077 96 H 2.754677 7.729607 8.963420 97 H 2.418132 9.169566 9.979722 98 H 7.531323 2.517493 10.606075 99 H 6.358400 3.527793 11.499967 100 H 8.049880 4.097378 11.281261 101 H 2.728466 13.707758 10.907501 102 H 1.738895 13.802257 9.412947 103 H 3.379370 14.524823 9.444344 104 H 2.037428 11.075399 4.537816 105 H 2.158792 12.032303 3.019200 106 H 1.349621 12.730657 4.460800 107 H 7.446828 11.915701 0.921170 108 H 8.916714 10.921684 1.196895 109 H 8.494826 12.231652 2.343387 110 H 8.515536 9.946808 12.700473 111 H 7.213901 9.322702 11.643090 112 H 6.797644 10.279205 13.105448 113 H 5.892357 14.542452 11.330701 114 H 4.748259 15.749387 10.657859 115 H 6.168996 16.301229 11.596553 116 H 11.612722 17.419638 9.294162 117 H 13.066045 16.882425 10.203789 118 H 11.702545 17.680175 11.071728 119 H 11.650252 17.212546 2.488635 120 H 12.538903 15.674238 2.786291 121 H 13.156028 17.222850 3.453916 122 H 4.932881 15.523434 3.696944 123 H 5.994959 16.731644 2.888388 124 H 6.081780 16.503305 4.669132 125 H 12.852694 11.339182 0.858952 126 H 11.343925 10.479174 1.309900 127 H 12.804968 10.301156 2.322125 128 H 15.749324 15.845759 3.148068 129 H 16.637487 16.196987 4.671601 130 H 14.855589 16.391693 4.609426 131 H 17.375387 15.308351 9.548635 132 H 17.244977 13.518427 9.564501 133 H 16.803283 14.463254 11.028626 134 H 10.678940 11.249814 12.731324 135 H 10.756284 12.647563 11.618581 136 H 11.792077 12.618424 13.086602 137 H 17.701098 11.598446 10.600518 138 H 17.357494 10.127759 11.557642 139 H 16.052444 11.330329 11.259956 140 H 15.519859 4.796069 9.277760 141 H 14.378684 3.882163 10.323569 142 H 15.806280 4.707236 11.052883 143 H 14.675247 3.734252 3.392778 144 H 15.480069 5.043155 2.474940 145 H 13.697895 5.083195 2.719446 146 H 17.417772 11.661037 3.841734 147 H 17.921811 10.109960 3.077318 148 H 17.608447 10.183699 4.845269 149 H 9.701799 6.797110 0.920173 150 H 9.773544 8.561213 1.253590 151 H 8.876891 7.481605 2.362448 152 H 12.136268 2.105746 3.080774 153 H 12.040356 1.148027 4.599135 154 H 13.094270 2.598384 4.520865 155 H 10.373264 1.804826 10.928159 156 H 10.822781 0.932909 9.420895 157 H 9.373286 1.989515 9.444085 158 H 11.864874 7.957034 11.643899 159 H 11.271552 7.063617 13.080805 160 H 10.663526 8.719017 12.726920 ---------------------------------------------------------------------- Energy is -20.830426774 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.313 4.544 Dihedral: 7 39 9 40 -6.310 -5.496 Dihedral: 40 9 31 10 5.781 5.258 Dihedral: 10 31 23 28 -6.149 -5.341 Dihedral: 28 23 12 14 5.559 4.829 Dihedral: 14 12 6 13 -6.104 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 195 -18979.0128368 -0.0000790 0.000759 0.016810 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619072Ha -20.4366622Ha 1.44E-02 182.5m 1 Ef -18978.612366Ha -20.4299556Ha 1.12E-02 182.5m 2 Ef -18978.619963Ha -20.4375531Ha 2.48E-03 182.6m 3 Ef -18978.619257Ha -20.4368472Ha 1.22E-03 182.6m 4 Ef -18978.619144Ha -20.4367338Ha 8.19E-04 182.7m 5 Ef -18978.619107Ha -20.4366974Ha 5.71E-04 182.7m 6 Ef -18978.619104Ha -20.4366943Ha 9.10E-05 182.8m 7 Ef -18978.619125Ha -20.4367148Ha 3.76E-05 182.8m 8 Ef -18978.619129Ha -20.4367187Ha 1.88E-05 182.9m 9 Ef -18978.619130Ha -20.4367202Ha 1.05E-05 182.9m 10 Ef -18978.619131Ha -20.4367212Ha 5.72E-06 183.0m 11 Ef -18978.619132Ha -20.4367222Ha 2.54E-06 183.0m 12 Ef -18978.619133Ha -20.4367227Ha 1.12E-06 183.1m 13 Ef -18978.619133Ha -20.4367229Ha 6.68E-07 183.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16831Ha -4.580eV Energy of Lowest Unoccupied Molecular Orbital: -0.11556Ha -3.144eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.745750 21.124228 17.644998 0.000072 0.000456 -0.000494 df S 14.412004 22.177434 21.474169 0.000181 0.000177 -0.000446 df Au 15.853272 18.616165 8.783662 0.000127 -0.000011 0.000867 df S 13.422336 19.307585 4.933449 -0.000120 -0.000181 0.000113 df Au 18.030054 24.295110 13.255815 0.000317 0.000083 0.000078 df Au 21.832147 26.637942 16.202248 0.001585 0.003629 0.000051 df Au 13.710707 25.351327 10.287870 -0.002787 0.003063 -0.000196 df Au 14.648234 15.443293 13.205993 -0.000549 0.000274 0.000028 df Au 10.726779 17.645049 16.121173 -0.004650 -0.000281 0.000910 df Au 15.981662 11.169254 10.266693 -0.001304 -0.004275 -0.000294 df Au 23.319993 22.538852 13.262524 -0.000412 0.000489 -0.000018 df Au 27.336001 20.346594 15.684186 -0.004537 -0.000769 0.000465 df Au 21.985539 26.932010 10.868580 -0.002132 -0.003894 -0.000319 df Au 27.085398 20.240520 10.371464 0.004814 0.000570 -0.000476 df Au 13.550698 20.962083 13.183495 -0.000268 -0.000074 -0.000363 df S 8.736186 15.764129 19.729332 -0.000213 0.000153 -0.000173 df S 29.392099 19.248193 6.599625 -0.000482 -0.000102 0.000316 df Au 24.034451 16.939445 13.278881 0.000398 -0.000150 -0.000125 df Au 21.883471 19.599848 17.677104 -0.000056 0.000221 -0.000324 df S 23.948829 21.024941 21.537254 -0.000154 -0.000542 0.000018 df Au 20.211908 21.732862 8.802194 -0.000173 0.000439 0.000321 df S 22.038999 23.541563 4.985219 0.000034 0.000393 0.000168 df Au 24.065477 12.426183 16.195226 0.002589 -0.004059 0.000506 df S 21.337925 31.081990 8.993097 -0.000059 0.000072 -0.000121 df S 21.256629 29.035737 20.010779 -0.000054 0.000240 0.000615 df Au 19.818191 13.256805 13.196643 0.000481 0.000614 -0.000338 df S 26.462319 11.780491 19.987103 -0.000353 -0.000388 -0.000221 df Au 24.326174 12.208250 10.880377 -0.002905 0.003726 0.000264 df S 28.251950 10.788554 8.962214 0.000014 -0.000137 0.000020 df S 31.258678 18.821950 17.539398 0.000282 0.000582 0.000098 df Au 15.888272 10.835208 15.592454 0.000587 0.003892 0.000586 df S 12.659159 8.146774 17.447114 0.000491 0.000205 0.000104 df S 13.934896 9.724836 6.477705 0.000155 0.000134 -0.000211 df S 13.538684 27.769152 6.441722 0.000400 0.000349 -0.000778 df Au 17.991469 15.916890 17.628743 0.000511 -0.000009 -0.000579 df S 18.126001 13.352028 21.449752 0.000059 -0.000330 -0.000088 df Au 20.747961 16.402599 8.774694 0.000042 -0.000048 0.000108 df S 21.385902 13.869777 4.986585 0.000314 -0.000228 0.000090 df Au 13.424963 25.540654 15.622089 0.003236 -0.003060 0.000141 df Au 10.437285 17.592813 10.794821 0.004769 0.000578 0.000097 df S 7.199247 14.913749 8.949859 -0.000118 -0.000075 -0.000157 df S 12.756875 29.634721 17.624891 0.000187 -0.000017 -0.000063 df Au 10.742019 11.980149 18.583444 0.000484 -0.000150 -0.000215 df Au 10.571085 12.323425 7.712913 0.000087 0.000074 0.000137 df Au 16.996639 29.289146 18.839830 -0.000210 -0.000102 0.000070 df Au 17.449504 29.398508 7.712228 -0.000162 -0.000125 0.000124 df Au 28.829572 15.323504 18.772029 -0.000191 0.000103 -0.000084 df Au 28.776573 15.024304 7.770977 -0.000177 0.000638 -0.000104 df Au 20.793790 10.019411 7.151866 -0.000185 0.000026 -0.000021 df S 20.253196 5.956926 8.920663 0.000274 -0.000019 -0.000321 df Au 20.932016 6.441976 13.276676 -0.000008 -0.000030 0.000010 df Au 19.875437 9.822276 19.375268 0.000082 -0.000202 -0.000154 df S 21.678825 6.132303 17.640818 -0.000338 0.000016 0.000383 df Au 25.664418 24.986080 7.126045 -0.000235 -0.000072 -0.000378 df S 29.411610 26.550216 8.974947 -0.000257 -0.000349 -0.000075 df Au 28.654584 26.830462 13.339727 -0.000062 -0.000035 0.000222 df Au 26.166965 24.280050 19.452032 0.000018 0.000248 0.000266 df S 28.482381 27.663767 17.691721 0.000019 0.000042 -0.000744 df Au 10.346135 21.735119 7.054972 0.000243 -0.000265 -0.000148 df S 7.082087 24.238159 8.800151 0.000060 0.000279 0.000371 df Au 7.149133 23.414106 13.160229 0.000054 -0.000083 -0.000230 df Au 10.529583 22.465874 19.304967 0.000073 -0.000285 -0.000017 df S 6.457955 22.831345 17.505403 0.000073 -0.000153 -0.000057 df Au 18.917461 18.890462 13.208768 -0.000103 -0.000190 -0.000358 df C 5.971128 16.254371 5.986167 0.000121 0.000072 0.000200 df C 13.004171 6.441884 7.114499 0.000084 0.000004 -0.000127 df C 5.402156 15.432643 18.816187 0.000235 0.000094 0.000205 df C 13.642872 6.712764 20.459315 0.000010 -0.000112 -0.000193 df C 5.213815 25.903147 18.538801 -0.000008 0.000223 0.000074 df C 4.082579 22.814189 7.779832 -0.000323 -0.000153 -0.000039 df C 15.288792 21.652999 3.177829 0.000475 0.000203 -0.000282 df C 14.208522 19.181172 23.220904 -0.000069 -0.000717 0.000587 df C 10.965737 29.370186 20.596017 -0.000157 0.000166 0.000188 df C 22.637897 32.153570 19.351012 0.000168 0.000284 0.000088 df C 23.154464 31.454747 6.051498 0.000179 -0.000190 0.000022 df C 11.180635 30.249753 7.016237 0.000186 -0.000339 -0.000087 df C 23.121698 20.767586 3.201374 0.000159 -0.000512 -0.000632 df C 29.673931 29.878427 8.020411 0.000100 0.000680 -0.000197 df C 31.764626 27.301668 18.766263 0.000614 -0.000065 0.000356 df C 21.424733 22.700048 23.229820 0.000007 0.000090 0.000099 df C 32.009393 20.490243 20.495766 -0.000074 0.000193 -0.000050 df C 28.427751 8.980376 19.391247 0.000186 -0.000227 0.000125 df C 27.702800 9.096419 5.975124 -0.000129 0.000126 0.000572 df C 32.716127 19.976359 7.309712 0.000346 0.000037 -0.000076 df C 18.424262 14.289104 3.226710 0.000227 -0.000032 0.000054 df C 22.979576 4.073493 7.894282 0.000037 -0.000091 -0.000015 df C 19.620277 3.500711 18.578058 0.000014 0.000136 0.000080 df C 20.792237 14.687084 23.220692 0.000050 0.000271 0.000119 df H 5.537186 14.698424 4.685495 -0.000266 -0.000240 -0.000094 df H 7.338031 17.555429 5.130033 0.000401 0.000415 0.000060 df H 4.223898 17.268667 6.452648 -0.000456 0.000035 0.000275 df H 12.065113 6.260090 8.949949 -0.000053 -0.000107 0.000020 df H 14.736995 5.303087 7.089000 0.000168 -0.000086 -0.000091 df H 11.730352 5.841538 5.592149 0.000093 0.000156 -0.000332 df H 4.478148 14.225021 20.225488 0.000142 0.000130 -0.000152 df H 5.208740 14.604666 16.929697 -0.000164 0.000070 0.000253 df H 4.566561 17.329478 18.842131 -0.000080 -0.000105 -0.000041 df H 14.228245 4.765903 20.055442 -0.000035 -0.000062 0.000236 df H 12.013836 6.681665 21.738280 0.000477 -0.000129 -0.000132 df H 15.210222 7.752308 21.325124 -0.000176 -0.000596 0.000075 df H 5.163920 25.912186 20.611116 -0.000103 0.000126 0.000114 df H 3.290327 26.092787 17.788784 -0.000064 0.000169 0.000215 df H 6.394697 27.450804 17.844128 -0.000006 -0.000015 0.000148 df H 3.855763 20.922217 8.581783 0.000047 0.000003 0.000165 df H 4.078396 22.725944 5.708709 -0.000279 0.000014 -0.000145 df H 2.549127 24.048421 8.431567 -0.000133 0.000145 -0.000257 df H 14.072616 22.514406 1.736954 0.000153 0.000046 -0.000050 df H 16.850577 20.640238 2.264438 0.000106 0.000072 -0.000148 df H 16.045991 23.116084 4.427596 -0.000033 0.000280 0.000121 df H 16.090587 18.793123 23.998108 -0.000040 -0.000129 -0.000056 df H 13.631889 17.614264 22.000775 0.000108 -0.000139 0.000026 df H 12.845109 19.423985 24.764484 -0.000034 -0.000043 0.000211 df H 11.142239 27.477900 21.418477 -0.000310 0.000136 -0.000080 df H 8.979664 29.757095 20.149381 -0.000010 -0.000106 -0.000167 df H 11.665815 30.800756 21.921859 -0.000112 -0.000279 0.000131 df H 21.946701 32.920267 17.557695 -0.000429 -0.000068 0.000153 df H 24.695363 31.904769 19.274287 0.000057 -0.000174 -0.000121 df H 22.118073 33.411612 20.915879 -0.000130 -0.000236 0.000118 df H 22.008908 32.520685 4.694888 0.000501 -0.000165 0.000442 df H 23.692107 29.617958 5.258406 0.000029 -0.000078 0.000191 df H 24.852823 32.545459 6.518864 -0.000173 -0.000089 0.000074 df H 9.318863 29.337662 7.001376 -0.000099 -0.000107 -0.000147 df H 11.319548 31.621997 5.467485 -0.000017 -0.000226 0.000013 df H 11.497640 31.189398 8.831581 0.000211 0.000170 -0.000030 df H 24.294379 21.428275 1.626583 -0.000522 -0.000150 0.000276 df H 21.439489 19.805481 2.470177 0.000407 -0.000065 0.000046 df H 24.194455 19.462222 4.392164 -0.000215 0.000085 0.000020 df H 29.752877 29.950941 5.951119 -0.000059 0.000078 0.000240 df H 31.435094 30.618195 8.825984 -0.000275 -0.000145 -0.000054 df H 28.066813 30.975878 8.714201 0.000238 -0.000144 -0.000399 df H 32.840022 28.920104 18.041258 -0.000067 0.000196 -0.000156 df H 32.586461 25.538015 18.068614 0.000085 0.000020 0.000047 df H 31.760726 27.323139 20.839753 -0.000107 -0.000012 0.000516 df H 20.178279 21.263412 24.054844 -0.000112 -0.000117 -0.000363 df H 20.328605 23.904196 21.955332 -0.000059 0.000026 -0.000525 df H 22.282802 23.845243 24.731766 -0.000011 0.000454 0.000473 df H 33.444544 21.915774 20.045322 0.000168 -0.000018 -0.000121 df H 32.795511 19.132163 21.847501 -0.000204 0.000291 -0.000195 df H 30.328042 21.404510 21.288248 0.000029 0.000130 -0.000253 df H 29.321980 9.063006 17.527248 -0.000055 0.000013 -0.000005 df H 27.172902 7.332586 19.503669 -0.000238 0.000083 0.000269 df H 29.872213 8.887545 20.877623 0.000167 -0.000011 0.000236 df H 27.731701 7.065593 6.398669 0.000422 -0.000472 0.000061 df H 29.249228 9.541994 4.667391 -0.000095 0.000035 -0.000235 df H 25.882931 9.617242 5.132246 -0.000305 -0.000045 -0.000209 df H 32.916006 22.039986 7.270362 0.000181 -0.000088 0.000111 df H 33.876663 19.112505 5.824141 -0.000223 0.000032 -0.000154 df H 33.273346 19.245484 9.163370 0.000111 -0.000010 -0.000003 df H 18.336366 12.845751 1.739103 -0.000091 -0.000232 -0.000298 df H 18.463493 16.179251 2.375766 -0.000235 0.000284 0.000050 df H 16.774609 14.132619 4.465810 -0.000213 0.000018 0.000293 df H 22.940771 3.978955 5.823907 -0.000290 -0.000006 -0.000010 df H 22.765375 2.172571 8.695844 0.000021 -0.000145 0.000200 df H 24.750566 4.918753 8.543928 -0.000059 0.000008 -0.000048 df H 19.594605 3.408688 20.649220 0.000125 -0.000101 0.000198 df H 20.440215 1.761002 17.800299 0.000090 -0.000066 -0.000230 df H 17.706305 3.768604 17.844666 -0.000108 0.000147 0.000073 df H 22.421052 15.038060 21.998782 -0.000129 0.000040 0.000041 df H 21.306770 13.347607 24.716318 -0.000089 -0.000349 -0.000583 df H 20.157069 16.477581 24.050036 0.000132 0.000230 -0.000236 df binding energy -20.8305080Ha -566.82720eV -13071.602kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.1858105Ha Electrostatic = -0.9034960Ha Exchange-correlation = 7.3466613Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3937850Ha ===================== Total DFT-D energy = -18979.0129180Ha Total Energy Binding E Time Iter Ef -18979.012918Ha -20.8305080Ha 183.3m 15 Df binding energy extrapolated to T=0K -20.8305080 Ha -566.82720 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 196 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.861470 11.178460 9.337331 2 S 7.626504 11.735793 11.363641 3 Au 8.389190 9.851250 4.648114 4 S 7.102794 10.217134 2.610669 5 Au 9.541094 12.856419 7.014675 6 Au 11.553075 14.096192 8.573861 7 Au 7.255394 13.415345 5.444106 8 Au 7.751511 8.172239 6.988311 9 Au 5.676367 9.337358 8.530957 10 Au 8.457132 5.910515 5.432900 11 Au 12.340409 11.927047 7.018226 12 Au 14.465589 10.766954 8.299714 13 Au 11.634246 14.251806 5.751405 14 Au 14.332975 10.710822 5.488342 15 Au 7.170720 11.092657 6.976405 16 S 4.622991 8.342018 10.440313 17 S 15.553629 10.185705 3.492371 18 Au 12.718484 8.963968 7.026881 19 Au 11.580234 10.371793 9.354321 20 S 12.673174 11.125920 11.397024 21 Au 10.695681 11.500535 4.657921 22 S 11.662536 12.457659 2.638064 23 Au 12.734902 6.575653 8.570145 24 S 11.291544 16.447881 4.758942 25 S 11.248523 15.365051 10.589248 26 Au 10.487335 7.015199 6.983363 27 S 14.003256 6.233968 10.576719 28 Au 12.872857 6.460328 5.757648 29 S 14.950288 5.709057 4.742599 30 S 16.541380 9.960147 9.281449 31 Au 8.407711 5.733745 8.251171 32 S 6.698939 4.311087 9.232615 33 S 7.374029 5.146161 3.427854 34 S 7.164363 14.694802 3.408812 35 Au 9.520675 8.422855 9.328729 36 S 9.591867 7.065589 11.350720 37 Au 10.979348 8.679881 4.643368 38 S 11.316932 7.339570 2.638787 39 Au 7.104184 13.515532 8.266853 40 Au 5.523173 9.309716 5.712373 41 S 3.809677 7.892016 4.736062 42 S 6.750648 15.682019 9.326690 43 Au 5.684432 6.339622 9.833935 44 Au 5.593977 6.521275 4.081498 45 Au 8.994234 15.499149 9.969609 46 Au 9.233880 15.557021 4.081135 47 Au 15.255953 8.108849 9.933730 48 Au 15.227907 7.950519 4.112224 49 Au 11.003600 5.302044 3.784604 50 S 10.717530 3.152270 4.720611 51 Au 11.076746 3.408947 7.025714 52 Au 10.517628 5.197725 10.252950 53 S 11.471940 3.245075 9.335119 54 Au 13.581025 13.222064 3.770941 55 S 15.563954 14.049770 4.749337 56 Au 15.163353 14.198069 7.059080 57 Au 13.846962 12.848449 10.293572 58 S 15.072227 14.639035 9.362055 59 Au 5.474939 11.501729 3.733331 60 S 3.747679 12.826281 4.656839 61 Au 3.783158 12.390211 6.964093 62 Au 5.572015 11.888429 10.215749 63 S 3.417403 12.081827 9.263460 64 Au 10.010689 9.996402 6.989779 65 C 3.159785 8.601442 3.167743 66 C 6.881511 3.408898 3.764831 67 C 2.858698 8.166603 9.957097 68 C 7.219497 3.552242 10.826603 69 C 2.759032 13.707355 9.810311 70 C 2.160408 12.072749 4.116910 71 C 8.090480 11.458274 1.681635 72 C 7.518826 10.150239 12.287973 73 C 5.802818 15.542033 10.898943 74 C 11.979459 17.014936 10.240114 75 C 12.252815 16.645135 3.202315 76 C 5.916537 16.007480 3.712833 77 C 12.235476 10.989733 1.694094 78 C 15.702768 15.810983 4.244219 79 C 16.809116 14.447421 9.930678 80 C 11.337480 12.012348 12.292691 81 C 16.938641 10.842970 10.845892 82 C 15.043318 4.752210 10.261406 83 C 14.659691 4.813618 3.161900 84 C 17.312629 10.571034 3.868133 85 C 9.749699 7.561468 1.707501 86 C 12.160268 2.155600 4.177474 87 C 10.382604 1.852497 9.831085 88 C 11.002778 7.772070 12.287861 89 H 2.930153 7.778071 2.479457 90 H 3.883119 9.289933 2.714697 91 H 2.235191 9.138185 3.414594 92 H 6.384583 3.312697 4.736109 93 H 7.798482 2.806273 3.751337 94 H 6.207435 3.091209 2.959238 95 H 2.369734 7.527557 10.702867 96 H 2.756346 7.728457 8.958810 97 H 2.416520 9.170365 9.970826 98 H 7.529263 2.522007 10.612883 99 H 6.357448 3.535785 11.503402 100 H 8.048903 4.102345 11.284770 101 H 2.732629 13.712138 10.906933 102 H 1.741166 13.807708 9.413419 103 H 3.383928 14.526340 9.442706 104 H 2.040382 11.071560 4.541284 105 H 2.158194 12.026052 3.020919 106 H 1.348940 12.725876 4.461793 107 H 7.446908 11.914111 0.919157 108 H 8.916941 10.922343 1.198289 109 H 8.491173 12.232505 2.342983 110 H 8.514772 9.944892 12.699252 111 H 7.213685 9.321067 11.642309 112 H 6.797339 10.278730 13.104801 113 H 5.896219 14.540678 11.334170 114 H 4.751834 15.746777 10.662593 115 H 6.173284 16.299058 11.600548 116 H 11.613694 17.420655 9.291132 117 H 13.068224 16.883277 10.199513 118 H 11.704380 17.680664 11.068207 119 H 11.646612 17.209205 2.484428 120 H 12.537323 15.673148 2.782629 121 H 13.151548 17.222315 3.449634 122 H 4.931330 15.524822 3.704969 123 H 5.990047 16.733640 2.893268 124 H 6.084289 16.504718 4.673472 125 H 12.856032 11.339355 0.860751 126 H 11.345289 10.480609 1.307161 127 H 12.803154 10.298964 2.324233 128 H 15.744545 15.849355 3.149196 129 H 16.634735 16.202451 4.670509 130 H 14.852318 16.391729 4.611356 131 H 17.378191 15.303860 9.547023 132 H 17.244012 13.514136 9.561499 133 H 16.807052 14.458782 11.027922 134 H 10.677885 11.252113 12.729275 135 H 10.757434 12.649556 11.618261 136 H 11.791551 12.618359 13.087487 137 H 17.698091 11.597328 10.607528 138 H 17.354637 10.124305 11.561200 139 H 16.048909 11.326779 11.265256 140 H 15.516524 4.795936 9.275020 141 H 14.379280 3.880237 10.320897 142 H 15.807694 4.703086 11.047962 143 H 14.674984 3.738951 3.386030 144 H 15.478025 5.049406 2.469877 145 H 13.696657 5.089226 2.715868 146 H 17.418400 11.663059 3.847310 147 H 17.926758 10.113902 3.082003 148 H 17.607496 10.184271 4.849047 149 H 9.703187 6.797679 0.920294 150 H 9.770460 8.561691 1.257201 151 H 8.876741 7.478660 2.363205 152 H 12.139733 2.105572 3.081879 153 H 12.046918 1.149675 4.601642 154 H 13.097435 2.602892 4.521252 155 H 10.369018 1.803800 10.927097 156 H 10.816496 0.931882 9.419512 157 H 9.369773 1.994259 9.442991 158 H 11.864710 7.957799 11.641254 159 H 11.275057 7.063249 13.079312 160 H 10.666662 8.719560 12.726731 ---------------------------------------------------------------------- Energy is -20.830507958 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.326 4.544 Dihedral: 7 39 9 40 -6.324 -5.496 Dihedral: 40 9 31 10 5.787 5.258 Dihedral: 10 31 23 28 -6.173 -5.341 Dihedral: 28 23 12 14 5.552 4.829 Dihedral: 14 12 6 13 -6.106 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 196 -18979.0129180 -0.0000812 0.000867 0.018871 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619184Ha -20.4367743Ha 1.44E-02 183.4m 1 Ef -18978.612490Ha -20.4300804Ha 1.12E-02 183.5m 2 Ef -18978.620099Ha -20.4376894Ha 2.49E-03 183.5m 3 Ef -18978.619384Ha -20.4369744Ha 1.22E-03 183.6m 4 Ef -18978.619270Ha -20.4368599Ha 8.19E-04 183.6m 5 Ef -18978.619233Ha -20.4368228Ha 5.68E-04 183.7m 6 Ef -18978.619230Ha -20.4368198Ha 9.09E-05 183.7m 7 Ef -18978.619250Ha -20.4368403Ha 3.76E-05 183.8m 8 Ef -18978.619254Ha -20.4368442Ha 1.87E-05 183.8m 9 Ef -18978.619256Ha -20.4368456Ha 1.04E-05 183.9m 10 Ef -18978.619257Ha -20.4368467Ha 5.49E-06 183.9m 11 Ef -18978.619258Ha -20.4368476Ha 2.48E-06 184.0m 12 Ef -18978.619258Ha -20.4368482Ha 1.09E-06 184.0m 13 Ef -18978.619258Ha -20.4368484Ha 6.47E-07 184.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16834Ha -4.581eV Energy of Lowest Unoccupied Molecular Orbital: -0.11557Ha -3.145eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.745933 21.121891 17.644642 0.000092 0.000437 -0.000389 df S 14.410819 22.175289 21.472126 0.000143 0.000102 -0.000412 df Au 15.849640 18.612424 8.784696 -0.000015 -0.000117 0.000901 df S 13.421361 19.306057 4.934110 0.000026 -0.000224 0.000207 df Au 18.029732 24.293738 13.254551 0.000319 0.000079 0.000053 df Au 21.835459 26.638870 16.199093 0.001623 0.003748 0.000280 df Au 13.706760 25.351353 10.290077 -0.002857 0.003055 -0.000197 df Au 14.645923 15.441525 13.204502 -0.000514 0.000249 -0.000070 df Au 10.726635 17.644856 16.121636 -0.004641 -0.000265 0.000970 df Au 15.981668 11.168787 10.268771 -0.001296 -0.004194 -0.000198 df Au 23.317611 22.536230 13.260355 -0.000391 0.000394 -0.000014 df Au 27.337139 20.350608 15.682027 -0.004493 -0.000728 0.000436 df Au 21.984833 26.930741 10.862712 -0.002070 -0.003779 -0.000538 df Au 27.084894 20.241898 10.368757 0.004779 0.000629 -0.000482 df Au 13.549554 20.961491 13.184289 -0.000236 -0.000111 -0.000363 df S 8.729850 15.767072 19.728498 -0.000073 0.000156 -0.000135 df S 29.398496 19.252218 6.598355 -0.000495 -0.000172 0.000309 df Au 24.036665 16.938179 13.278554 0.000412 -0.000126 -0.000112 df Au 21.881626 19.598315 17.677211 -0.000083 0.000221 -0.000215 df S 23.946130 21.025864 21.536078 -0.000322 -0.000635 0.000025 df Au 20.211048 21.731077 8.799397 -0.000058 0.000493 0.000234 df S 22.042884 23.542463 4.986767 0.000092 0.000499 0.000175 df Au 24.066424 12.424272 16.195504 0.002607 -0.004072 0.000568 df S 21.334301 31.079482 8.986023 -0.000011 0.000129 -0.000257 df S 21.262342 29.037667 20.005523 -0.000161 0.000097 0.000551 df Au 19.818817 13.254692 13.199764 0.000427 0.000599 -0.000223 df S 26.462500 11.774381 19.986981 -0.000302 -0.000468 -0.000351 df Au 24.326314 12.203682 10.879935 -0.002754 0.003567 0.000141 df S 28.250591 10.793905 8.955511 -0.000038 -0.000012 0.000094 df S 31.253473 18.820704 17.546969 0.000218 0.000540 0.000338 df Au 15.887642 10.834201 15.595144 0.000489 0.003757 0.000680 df S 12.658349 8.151840 17.451789 0.000518 0.000333 0.000011 df S 13.935498 9.716686 6.480601 0.000092 0.000082 -0.000285 df S 13.532205 27.771283 6.444653 0.000657 0.000203 -0.000740 df Au 17.990549 15.914245 17.630469 0.000552 0.000001 -0.000528 df S 18.127441 13.348448 21.452224 -0.000041 -0.000470 -0.000067 df Au 20.746364 16.400779 8.774598 0.000020 -0.000025 0.000056 df S 21.385992 13.868817 4.987016 0.000541 -0.000180 0.000080 df Au 13.424200 25.541585 15.624289 0.003127 -0.002984 0.000238 df Au 10.433048 17.594255 10.793296 0.004560 0.000524 -0.000069 df S 7.202426 14.913524 8.942918 0.000048 -0.000159 0.000056 df S 12.759869 29.634275 17.631479 0.000018 0.000047 0.000060 df Au 10.740198 11.984253 18.585900 0.000594 -0.000265 -0.000175 df Au 10.572326 12.319629 7.711217 -0.000020 0.000184 0.000157 df Au 17.001142 29.289925 18.841626 -0.000161 -0.000108 0.000144 df Au 17.445136 29.397345 7.708718 -0.000156 -0.000132 0.000065 df Au 28.827922 15.319704 18.774190 -0.000114 0.000186 -0.000132 df Au 28.778239 15.028804 7.767883 -0.000216 0.000518 -0.000120 df Au 20.791223 10.017159 7.151143 -0.000313 -0.000089 -0.000032 df S 20.256497 5.954579 8.919902 0.000289 0.000034 -0.000442 df Au 20.933792 6.438227 13.276259 0.000078 -0.000107 0.000000 df Au 19.876529 9.818943 19.375949 0.000158 -0.000354 -0.000208 df S 21.675496 6.129001 17.641078 -0.000415 0.000308 0.000393 df Au 25.668688 24.984514 7.128014 -0.000271 -0.000147 -0.000395 df S 29.413462 26.555686 8.977561 -0.000247 -0.000137 0.000071 df Au 28.654378 26.833793 13.340554 -0.000072 -0.000042 0.000014 df Au 26.168274 24.281338 19.453873 0.000095 0.000370 0.000287 df S 28.485695 27.663392 17.694436 0.000136 0.000028 -0.000644 df Au 10.345417 21.736697 7.052506 0.000195 -0.000136 -0.000208 df S 7.081420 24.237284 8.798597 0.000108 0.000269 0.000226 df Au 7.151081 23.415658 13.160357 0.000056 -0.000091 -0.000189 df Au 10.527834 22.465164 19.304532 -0.000016 -0.000293 -0.000036 df S 6.457473 22.835649 17.506180 0.000189 -0.000228 0.000032 df Au 18.916356 18.886479 13.206895 -0.000136 -0.000288 -0.000493 df C 5.977561 16.253457 5.975502 -0.000177 0.000295 -0.000429 df C 13.006490 6.434348 7.123940 0.000099 -0.000031 -0.000222 df C 5.397620 15.434469 18.805047 0.000089 0.000120 0.000254 df C 13.640838 6.724256 20.467161 -0.000135 0.000036 -0.000243 df C 5.219826 25.911691 18.537779 -0.000125 0.000563 0.000175 df C 4.083926 22.805444 7.783818 -0.000252 -0.000214 -0.000035 df C 15.285455 21.652148 3.178168 0.000388 0.000178 -0.000204 df C 14.207089 19.179547 23.217365 -0.000033 -0.000426 0.000402 df C 10.974159 29.365764 20.603562 0.000244 0.000113 0.000028 df C 22.642879 32.156399 19.343904 0.000340 0.000448 0.000076 df C 23.147745 31.450564 6.044274 -0.000136 -0.000317 0.000177 df C 11.175491 30.254402 7.026103 -0.000173 0.000036 -0.000052 df C 23.124608 20.767962 3.203637 0.000142 -0.000167 -0.000390 df C 29.667422 29.883104 8.022450 0.000072 0.000482 -0.000093 df C 31.767754 27.293815 18.763641 0.000437 -0.000154 0.000334 df C 21.423798 22.703911 23.228080 -0.000354 0.000322 0.000225 df C 32.002213 20.484911 20.504487 -0.000183 -0.000107 -0.000424 df C 28.426681 8.975680 19.386470 0.000205 -0.000377 0.000119 df C 27.700324 9.107304 5.965011 -0.000079 0.000002 0.000332 df C 32.721099 19.980808 7.317134 0.000467 0.000081 -0.000076 df C 18.422030 14.287727 3.228558 -0.000285 0.000081 -0.000276 df C 22.987549 4.077034 7.896940 -0.000069 -0.000031 0.000123 df C 19.610473 3.499771 18.575979 -0.000176 -0.000362 0.000025 df C 20.796137 14.686518 23.218436 0.000042 0.000259 0.000186 df H 5.549601 14.696786 4.676013 -0.000105 0.000058 0.000212 df H 7.343512 17.555722 5.122746 0.000106 0.000169 0.000213 df H 4.229756 17.264589 6.440655 -0.000049 -0.000150 0.000255 df H 12.063540 6.258089 8.957963 -0.000051 -0.000076 0.000024 df H 14.739889 5.296125 7.105701 0.000174 -0.000140 -0.000072 df H 11.736294 5.829111 5.600827 0.000137 0.000157 -0.000286 df H 4.467635 14.231006 20.213786 0.000106 0.000175 -0.000201 df H 5.211246 14.601513 16.919959 -0.000145 0.000054 0.000236 df H 4.562717 17.331466 18.823260 -0.000073 -0.000161 -0.000067 df H 14.224398 4.775358 20.069190 -0.000008 -0.000113 0.000257 df H 12.012255 6.698059 21.746263 0.000584 -0.000113 -0.000184 df H 15.209184 7.763647 21.331625 -0.000156 -0.000613 0.000149 df H 5.173753 25.921923 20.609666 -0.000024 0.000084 -0.000041 df H 3.296195 26.103602 17.789411 -0.000012 0.000122 0.000217 df H 6.404364 27.454378 17.840036 -0.000045 -0.000213 0.000210 df H 3.861192 20.914541 8.589376 0.000055 0.000017 0.000123 df H 4.078551 22.712538 5.713023 -0.000250 -0.000031 -0.000082 df H 2.548718 24.038570 8.434220 -0.000168 0.000217 -0.000230 df H 14.071942 22.511099 1.733600 0.000283 0.000095 -0.000101 df H 16.850443 20.642022 2.268316 -0.000034 0.000166 -0.000087 df H 16.037895 23.117565 4.427250 -0.000107 0.000153 0.000009 df H 16.088699 18.789181 23.994872 -0.000049 -0.000218 -0.000044 df H 13.630707 17.611491 21.997985 0.000144 -0.000272 0.000004 df H 12.844109 19.422480 24.761668 -0.000067 -0.000007 0.000285 df H 11.149963 27.473199 21.425264 -0.000416 0.000190 -0.000052 df H 8.987015 29.752032 20.159504 -0.000102 -0.000136 -0.000215 df H 11.674251 30.795357 21.930444 -0.000132 -0.000297 0.000137 df H 21.948563 32.923636 17.552119 -0.000434 -0.000047 0.000209 df H 24.699989 31.907574 19.264621 -0.000008 -0.000192 -0.000133 df H 22.123710 33.413122 20.909656 -0.000166 -0.000310 0.000037 df H 22.002045 32.513366 4.685765 0.000615 -0.000234 0.000465 df H 23.689618 29.615193 5.251479 0.000068 0.000067 0.000147 df H 24.844840 32.544004 6.510092 -0.000195 -0.000122 0.000087 df H 9.314777 29.340775 7.018525 0.000016 -0.000146 -0.000157 df H 11.308248 31.625609 5.476246 -0.000043 -0.000259 0.000068 df H 11.501535 31.193217 8.839861 0.000330 0.000077 -0.000116 df H 24.302393 21.428894 1.631634 -0.000406 0.000019 0.000026 df H 21.442026 19.809154 2.465197 0.000091 -0.000297 -0.000144 df H 24.191415 19.457620 4.396486 -0.000041 -0.000204 0.000297 df H 29.742110 29.957614 5.953048 -0.000099 0.000173 0.000247 df H 31.428088 30.628329 8.824396 -0.000246 -0.000119 -0.000086 df H 28.058618 30.976065 8.718383 0.000313 -0.000252 -0.000466 df H 32.845424 28.910961 18.038660 -0.000053 0.000220 -0.000183 df H 32.585344 25.529735 18.062222 0.000055 0.000067 0.000027 df H 31.767888 27.313084 20.837227 -0.000095 0.000001 0.000538 df H 20.175441 21.269001 24.049256 0.000245 0.000243 -0.000580 df H 20.331894 23.909423 21.953860 0.000220 -0.000321 -0.000243 df H 22.281523 23.844826 24.732123 -0.000175 0.000243 0.000284 df H 33.437860 21.912944 20.059886 0.000346 0.000184 -0.000048 df H 32.788066 19.125451 21.855612 -0.000140 0.000247 -0.000099 df H 30.320237 21.397977 21.298295 -0.000061 0.000210 -0.000187 df H 29.315123 9.060758 17.521457 -0.000329 0.000029 0.000457 df H 27.174383 7.327640 19.499176 0.000124 0.000403 0.000227 df H 29.875042 8.879425 20.867362 -0.000035 -0.000104 -0.000064 df H 27.731282 7.076443 6.384744 0.000462 -0.000231 0.000047 df H 29.244275 9.556412 4.656619 -0.000292 -0.000034 -0.000126 df H 25.879609 9.629367 5.126025 -0.000162 -0.000036 -0.000113 df H 32.919044 22.044582 7.282652 0.000160 -0.000130 0.000079 df H 33.886985 19.121336 5.833220 -0.000173 0.000068 -0.000122 df H 33.272859 19.245938 9.170652 0.000045 -0.000030 -0.000057 df H 18.339153 12.847225 1.739453 0.000015 -0.000072 0.000031 df H 18.457203 16.179438 2.384227 -0.000270 -0.000066 0.000329 df H 16.774500 14.124898 4.467631 0.000108 0.000113 0.000050 df H 22.947452 3.978659 5.826536 -0.000353 -0.000011 -0.000065 df H 22.779107 2.176485 8.701494 0.000045 -0.000211 0.000214 df H 24.757045 4.928030 8.544390 0.000044 0.000058 -0.000012 df H 19.586043 3.406535 20.646723 0.000167 -0.000090 0.000068 df H 20.425147 1.759142 17.796738 0.000040 0.000101 -0.000062 df H 17.698197 3.778181 17.843496 0.000083 0.000310 0.000122 df H 22.421199 15.039448 21.991841 -0.000134 0.000120 -0.000019 df H 21.315040 13.347012 24.712595 -0.000132 -0.000396 -0.000558 df H 20.163141 16.477417 24.048937 0.000235 0.000317 -0.000230 df binding energy -20.8305831Ha -566.82925eV -13071.649kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.2000559Ha Electrostatic = -0.8900052Ha Exchange-correlation = 7.3472905Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3937347Ha ===================== Total DFT-D energy = -18979.0129932Ha Total Energy Binding E Time Iter Ef -18979.012993Ha -20.8305831Ha 184.3m 15 Df binding energy extrapolated to T=0K -20.8305831 Ha -566.82925 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 197 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.861566 11.177223 9.337142 2 S 7.625877 11.734658 11.362560 3 Au 8.387268 9.849271 4.648661 4 S 7.102278 10.216325 2.611019 5 Au 9.540923 12.855692 7.014006 6 Au 11.554827 14.096683 8.572191 7 Au 7.253305 13.415358 5.445274 8 Au 7.750289 8.171303 6.987521 9 Au 5.676291 9.337256 8.531202 10 Au 8.457134 5.910268 5.434000 11 Au 12.339148 11.925660 7.017077 12 Au 14.466191 10.769078 8.298571 13 Au 11.633872 14.251134 5.748300 14 Au 14.332709 10.711551 5.486910 15 Au 7.170115 11.092343 6.976825 16 S 4.619638 8.343575 10.439871 17 S 15.557014 10.187835 3.491699 18 Au 12.719655 8.963298 7.026708 19 Au 11.579258 10.370982 9.354377 20 S 12.671746 11.126408 11.396402 21 Au 10.695226 11.499591 4.656440 22 S 11.664592 12.458135 2.638883 23 Au 12.735403 6.574642 8.570292 24 S 11.289626 16.446554 4.755198 25 S 11.251547 15.366071 10.586467 26 Au 10.487666 7.014081 6.985014 27 S 14.003352 6.230734 10.576655 28 Au 12.872931 6.457910 5.757414 29 S 14.949569 5.711889 4.739052 30 S 16.538626 9.959488 9.285456 31 Au 8.407378 5.733212 8.252595 32 S 6.698510 4.313768 9.235089 33 S 7.374348 5.141849 3.429386 34 S 7.160935 14.695930 3.410364 35 Au 9.520188 8.421456 9.329642 36 S 9.592629 7.063695 11.352028 37 Au 10.978503 8.678919 4.643317 38 S 11.316979 7.339062 2.639015 39 Au 7.103781 13.516024 8.268018 40 Au 5.520931 9.310479 5.711566 41 S 3.811360 7.891897 4.732388 42 S 6.752232 15.681783 9.330177 43 Au 5.683468 6.341794 9.835235 44 Au 5.594634 6.519267 4.080600 45 Au 8.996617 15.499561 9.970559 46 Au 9.231568 15.556405 4.079278 47 Au 15.255079 8.106838 9.934874 48 Au 15.228788 7.952900 4.110587 49 Au 11.002241 5.300852 3.784222 50 S 10.719277 3.151028 4.720209 51 Au 11.077686 3.406963 7.025494 52 Au 10.518206 5.195961 10.253311 53 S 11.470179 3.243328 9.335256 54 Au 13.583285 13.221236 3.771983 55 S 15.564934 14.052664 4.750721 56 Au 15.163244 14.199832 7.059517 57 Au 13.847654 12.849131 10.294546 58 S 15.073981 14.638836 9.363492 59 Au 5.474559 11.502565 3.732025 60 S 3.747326 12.825818 4.656017 61 Au 3.784189 12.391033 6.964161 62 Au 5.571090 11.888053 10.215518 63 S 3.417148 12.084105 9.263871 64 Au 10.010104 9.994294 6.988788 65 C 3.163189 8.600959 3.162100 66 C 6.882738 3.404910 3.769826 67 C 2.856297 8.167569 9.951202 68 C 7.218421 3.558323 10.830755 69 C 2.762213 13.711876 9.809770 70 C 2.161121 12.068121 4.119019 71 C 8.088714 11.457823 1.681814 72 C 7.518068 10.149379 12.286100 73 C 5.807275 15.539693 10.902936 74 C 11.982095 17.016434 10.236353 75 C 12.249259 16.642922 3.198492 76 C 5.913815 16.009940 3.718054 77 C 12.237016 10.989932 1.695292 78 C 15.699324 15.813458 4.245298 79 C 16.810771 14.443265 9.929291 80 C 11.336986 12.014393 12.291770 81 C 16.934842 10.840148 10.850507 82 C 15.042752 4.749725 10.258878 83 C 14.658380 4.819378 3.156548 84 C 17.315260 10.573388 3.872061 85 C 9.748519 7.560740 1.708479 86 C 12.164487 2.157474 4.178881 87 C 10.377415 1.851999 9.829985 88 C 11.004842 7.771770 12.286667 89 H 2.936722 7.777204 2.474440 90 H 3.886019 9.290088 2.710841 91 H 2.238291 9.136027 3.408248 92 H 6.383750 3.311638 4.740350 93 H 7.800013 2.802588 3.760175 94 H 6.210579 3.084633 2.963830 95 H 2.364170 7.530724 10.696675 96 H 2.757673 7.726788 8.953657 97 H 2.414486 9.171417 9.960840 98 H 7.527227 2.527011 10.620158 99 H 6.356611 3.544460 11.507627 100 H 8.048354 4.108345 11.288210 101 H 2.737832 13.717291 10.906166 102 H 1.744271 13.813431 9.413751 103 H 3.389043 14.528231 9.440540 104 H 2.043255 11.067498 4.545302 105 H 2.158276 12.018958 3.023202 106 H 1.348724 12.720663 4.463197 107 H 7.446551 11.912361 0.917382 108 H 8.916871 10.923288 1.200341 109 H 8.486888 12.233288 2.342800 110 H 8.513773 9.942806 12.697539 111 H 7.213060 9.319600 11.640833 112 H 6.796810 10.277934 13.103310 113 H 5.900306 14.538191 11.337761 114 H 4.755723 15.744097 10.667950 115 H 6.177748 16.296201 11.605091 116 H 11.614679 17.422438 9.288182 117 H 13.070671 16.884761 10.194398 118 H 11.707363 17.681463 11.064914 119 H 11.642981 17.205333 2.479600 120 H 12.536006 15.671685 2.778963 121 H 13.147323 17.221545 3.444992 122 H 4.929168 15.526470 3.714043 123 H 5.984067 16.735552 2.897904 124 H 6.086350 16.506740 4.677853 125 H 12.860273 11.339682 0.863423 126 H 11.346632 10.482553 1.304526 127 H 12.801545 10.296529 2.326520 128 H 15.738847 15.852887 3.150217 129 H 16.631028 16.207814 4.669669 130 H 14.847981 16.391828 4.613570 131 H 17.381050 15.299022 9.545648 132 H 17.243421 13.509754 9.558116 133 H 16.810842 14.453461 11.026586 134 H 10.676384 11.255071 12.726318 135 H 10.759175 12.652322 11.617483 136 H 11.790874 12.618138 13.087676 137 H 17.694553 11.595831 10.615235 138 H 17.350697 10.120753 11.565492 139 H 16.044779 11.323322 11.270572 140 H 15.512895 4.794747 9.271956 141 H 14.380064 3.877620 10.318520 142 H 15.809192 4.698790 11.042532 143 H 14.674762 3.744692 3.378661 144 H 15.475404 5.057035 2.464177 145 H 13.694900 5.095642 2.712575 146 H 17.420008 11.665491 3.853813 147 H 17.932220 10.118575 3.086807 148 H 17.607239 10.184512 4.852900 149 H 9.704662 6.798458 0.920479 150 H 9.767131 8.561790 1.261679 151 H 8.876683 7.474574 2.364169 152 H 12.143269 2.105416 3.083270 153 H 12.054184 1.151746 4.604632 154 H 13.100864 2.607801 4.521497 155 H 10.364488 1.802661 10.925775 156 H 10.808522 0.930898 9.417628 157 H 9.365482 1.999327 9.442371 158 H 11.864788 7.958533 11.637581 159 H 11.279433 7.062935 13.077342 160 H 10.669875 8.719474 12.726149 ---------------------------------------------------------------------- Energy is -20.830583124 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.312 4.544 Dihedral: 7 39 9 40 -6.341 -5.496 Dihedral: 40 9 31 10 5.819 5.258 Dihedral: 10 31 23 28 -6.203 -5.341 Dihedral: 28 23 12 14 5.560 4.829 Dihedral: 14 12 6 13 -6.088 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 197 -18979.0129932 -0.0000752 0.000901 0.023427 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619274Ha -20.4368635Ha 1.44E-02 184.4m 1 Ef -18978.612598Ha -20.4301882Ha 1.12E-02 184.4m 2 Ef -18978.620225Ha -20.4378151Ha 2.49E-03 184.5m 3 Ef -18978.619503Ha -20.4370925Ha 1.23E-03 184.5m 4 Ef -18978.619387Ha -20.4369765Ha 8.25E-04 184.6m 5 Ef -18978.619348Ha -20.4369376Ha 5.67E-04 184.6m 6 Ef -18978.619344Ha -20.4369339Ha 9.09E-05 184.7m 7 Ef -18978.619364Ha -20.4369543Ha 3.76E-05 184.7m 8 Ef -18978.619368Ha -20.4369581Ha 1.87E-05 184.8m 9 Ef -18978.619370Ha -20.4369596Ha 1.05E-05 184.8m 10 Ef -18978.619371Ha -20.4369607Ha 5.42E-06 184.9m 11 Ef -18978.619372Ha -20.4369616Ha 2.46E-06 184.9m 12 Ef -18978.619372Ha -20.4369622Ha 1.08E-06 185.0m 13 Ef -18978.619372Ha -20.4369624Ha 6.38E-07 185.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16835Ha -4.581eV Energy of Lowest Unoccupied Molecular Orbital: -0.11560Ha -3.146eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.745830 21.119983 17.644774 0.000086 0.000409 -0.000283 df S 14.409152 22.172330 21.471167 0.000067 -0.000098 -0.000257 df Au 15.845604 18.608084 8.783673 -0.000186 -0.000209 0.000771 df S 13.419733 19.305171 4.934060 0.000242 -0.000194 0.000251 df Au 18.028914 24.292660 13.252994 0.000250 0.000073 0.000014 df Au 21.839222 26.640619 16.196001 0.001655 0.003953 0.000624 df Au 13.702549 25.352060 10.292181 -0.002918 0.003094 -0.000291 df Au 14.644586 15.438976 13.203308 -0.000427 0.000130 -0.000101 df Au 10.726883 17.645036 16.120456 -0.004557 -0.000197 0.000903 df Au 15.982184 11.167790 10.270683 -0.001268 -0.004094 -0.000075 df Au 23.316109 22.533343 13.258492 -0.000258 0.000237 -0.000016 df Au 27.338680 20.354025 15.679528 -0.004465 -0.000683 0.000358 df Au 21.984694 26.929146 10.857376 -0.001990 -0.003674 -0.000735 df Au 27.084396 20.244293 10.366626 0.004674 0.000739 -0.000361 df Au 13.548669 20.961049 13.185028 -0.000215 -0.000095 -0.000265 df S 8.721496 15.770462 19.726430 0.000106 0.000049 -0.000026 df S 29.407357 19.258367 6.597219 -0.000306 -0.000151 0.000218 df Au 24.038394 16.937058 13.278466 0.000437 -0.000077 -0.000073 df Au 21.880330 19.596476 17.678062 -0.000068 0.000217 -0.000091 df S 23.943860 21.028971 21.535014 -0.000424 -0.000547 0.000054 df Au 20.209240 21.729013 8.796589 0.000022 0.000536 0.000127 df S 22.046673 23.541870 4.987998 0.000101 0.000449 0.000058 df Au 24.067445 12.422218 16.195195 0.002614 -0.004077 0.000596 df S 21.330317 31.075876 8.977247 -0.000021 0.000166 -0.000324 df S 21.269615 29.040444 19.999068 -0.000252 -0.000029 0.000375 df Au 19.818789 13.251830 13.203146 0.000244 0.000493 -0.000064 df S 26.463192 11.767165 19.986729 -0.000141 -0.000462 -0.000445 df Au 24.326643 12.199526 10.878874 -0.002579 0.003384 -0.000014 df S 28.248691 10.800976 8.946013 -0.000097 0.000181 0.000133 df S 31.246690 18.818087 17.556365 0.000049 0.000344 0.000445 df Au 15.887806 10.832824 15.597130 0.000541 0.003739 0.000643 df S 12.657004 8.157515 17.458886 0.000467 0.000367 -0.000082 df S 13.935760 9.706272 6.484615 -0.000033 0.000005 -0.000328 df S 13.523039 27.774179 6.449318 0.000786 0.000053 -0.000591 df Au 17.987974 15.912215 17.633197 0.000523 -0.000025 -0.000415 df S 18.130100 13.345531 21.454591 -0.000090 -0.000501 -0.000066 df Au 20.745234 16.399237 8.773688 0.000028 0.000000 -0.000082 df S 21.384964 13.867204 4.987224 0.000629 -0.000120 -0.000002 df Au 13.423415 25.542081 15.626713 0.003026 -0.002936 0.000316 df Au 10.428673 17.594699 10.791172 0.004247 0.000415 -0.000262 df S 7.206515 14.913569 8.933989 0.000217 -0.000157 0.000210 df S 12.763649 29.632608 17.640427 -0.000136 0.000108 0.000198 df Au 10.736599 11.989546 18.588915 0.000619 -0.000260 -0.000100 df Au 10.574074 12.314361 7.709294 -0.000077 0.000260 0.000161 df Au 17.007044 29.290663 18.843936 -0.000056 -0.000107 0.000214 df Au 17.439943 29.396377 7.704388 -0.000084 -0.000105 0.000009 df Au 28.825582 15.314683 18.777216 -0.000052 0.000267 -0.000174 df Au 28.780664 15.034547 7.764146 -0.000264 0.000245 -0.000091 df Au 20.789305 10.014734 7.151256 -0.000389 -0.000166 -0.000042 df S 20.260654 5.951761 8.920229 0.000195 0.000115 -0.000438 df Au 20.935729 6.433629 13.276380 0.000158 -0.000194 -0.000018 df Au 19.877276 9.815673 19.376641 0.000168 -0.000426 -0.000210 df S 21.671649 6.124322 17.641400 -0.000396 0.000542 0.000311 df Au 25.672708 24.983055 7.130545 -0.000221 -0.000176 -0.000351 df S 29.414529 26.562445 8.979567 -0.000241 0.000129 0.000170 df Au 28.654663 26.837516 13.340991 -0.000060 -0.000057 -0.000270 df Au 26.170026 24.282458 19.455135 0.000141 0.000413 0.000314 df S 28.490321 27.662391 17.697864 0.000271 -0.000009 -0.000375 df Au 10.344314 21.738402 7.050341 0.000107 0.000041 -0.000241 df S 7.080198 24.235124 8.796957 0.000127 0.000177 -0.000029 df Au 7.153274 23.417869 13.161272 0.000058 -0.000089 -0.000072 df Au 10.526205 22.464996 19.304510 -0.000092 -0.000269 -0.000054 df S 6.457181 22.841719 17.507518 0.000239 -0.000234 0.000126 df Au 18.915326 18.883025 13.205634 -0.000135 -0.000348 -0.000562 df C 5.986514 16.252149 5.962770 -0.000415 0.000440 -0.000854 df C 13.009121 6.424938 7.135839 0.000129 -0.000059 -0.000269 df C 5.391255 15.436381 18.790539 -0.000048 0.000129 0.000229 df C 13.639182 6.738081 20.478520 -0.000151 0.000099 -0.000288 df C 5.228815 25.922520 18.536260 -0.000183 0.000625 0.000241 df C 4.085742 22.794007 7.788985 -0.000086 -0.000138 -0.000024 df C 15.281434 21.652000 3.179562 0.000180 0.000076 -0.000049 df C 14.205049 19.176808 23.212034 0.000001 0.000033 0.000084 df C 10.983992 29.359119 20.613969 0.000478 0.000040 -0.000190 df C 22.648356 32.159644 19.335091 0.000368 0.000410 0.000066 df C 23.140628 31.445054 6.034510 -0.000328 -0.000389 0.000380 df C 11.169015 30.260148 7.038086 -0.000421 0.000322 -0.000038 df C 23.128598 20.767714 3.206921 0.000031 0.000197 0.000042 df C 29.657484 29.888796 8.024937 0.000017 -0.000018 0.000021 df C 31.771779 27.283543 18.759989 0.000106 -0.000143 0.000262 df C 21.422183 22.709113 23.224246 -0.000505 0.000451 0.000272 df C 31.992534 20.478907 20.516356 -0.000165 -0.000211 -0.000641 df C 28.425406 8.969910 19.380140 0.000138 -0.000351 0.000168 df C 27.696827 9.121150 5.951304 -0.000047 -0.000151 -0.000008 df C 32.727240 19.986278 7.326760 0.000376 0.000088 -0.000075 df C 18.418695 14.285368 3.232123 -0.000608 0.000142 -0.000478 df C 22.998125 4.081739 7.900393 -0.000138 -0.000001 0.000186 df C 19.597354 3.499429 18.573293 -0.000288 -0.000709 0.000043 df C 20.802228 14.685544 23.214254 -0.000042 0.000149 0.000133 df H 5.566172 14.694943 4.663301 0.000051 0.000310 0.000437 df H 7.351266 17.556467 5.113894 -0.000170 -0.000046 0.000328 df H 4.237186 17.259783 6.424761 0.000310 -0.000279 0.000231 df H 12.061543 6.255116 8.967926 -0.000018 -0.000028 -0.000016 df H 14.743353 5.287937 7.126209 0.000150 -0.000167 -0.000057 df H 11.743673 5.813701 5.611478 0.000189 0.000154 -0.000254 df H 4.454649 14.238235 20.199801 0.000027 0.000172 -0.000108 df H 5.213615 14.597261 16.906994 -0.000106 0.000012 0.000119 df H 4.557275 17.333913 18.799833 -0.000099 -0.000133 -0.000079 df H 14.219459 4.786621 20.086662 -0.000003 -0.000191 0.000223 df H 12.010581 6.718425 21.757978 0.000516 -0.000098 -0.000162 df H 15.209498 7.778083 21.339724 -0.000047 -0.000534 0.000240 df H 5.186840 25.935362 20.607974 0.000064 0.000061 -0.000111 df H 3.304886 26.117874 17.789612 -0.000017 0.000085 0.000176 df H 6.417424 27.460297 17.834760 -0.000010 -0.000250 0.000231 df H 3.867148 20.904354 8.599033 0.000022 -0.000008 0.000089 df H 4.079351 22.694794 5.718573 -0.000195 -0.000107 -0.000023 df H 2.548010 24.025243 8.437692 -0.000207 0.000258 -0.000177 df H 14.071104 22.508541 1.730814 0.000383 0.000140 -0.000161 df H 16.850493 20.644970 2.274013 -0.000141 0.000247 -0.000007 df H 16.029205 23.119601 4.428227 -0.000133 0.000031 -0.000092 df H 16.086182 18.783217 23.990053 0.000011 -0.000301 0.000010 df H 13.627973 17.608167 21.993000 0.000130 -0.000424 -0.000012 df H 12.842477 19.418670 24.757184 -0.000095 0.000013 0.000325 df H 11.159363 27.465528 21.433771 -0.000469 0.000146 0.000001 df H 8.996193 29.746724 20.173486 -0.000116 -0.000124 -0.000250 df H 11.685389 30.787247 21.942038 -0.000148 -0.000248 0.000159 df H 21.950191 32.927790 17.545024 -0.000435 -0.000008 0.000186 df H 24.705420 31.911638 19.251792 0.000003 -0.000183 -0.000143 df H 22.131970 33.415680 20.902459 -0.000180 -0.000298 0.000060 df H 21.993485 32.503105 4.673191 0.000611 -0.000230 0.000367 df H 23.687292 29.610369 5.243298 0.000118 0.000110 0.000071 df H 24.836041 32.542165 6.498387 -0.000178 -0.000152 0.000126 df H 9.309156 29.345171 7.039771 0.000107 -0.000199 -0.000134 df H 11.294340 31.629865 5.486200 -0.000064 -0.000226 0.000018 df H 11.504976 31.198282 8.850129 0.000428 -0.000036 -0.000146 df H 24.312834 21.428131 1.638134 -0.000218 0.000165 -0.000262 df H 21.445987 19.812769 2.460233 -0.000203 -0.000458 -0.000305 df H 24.189303 19.452284 4.401359 0.000132 -0.000428 0.000477 df H 29.728007 29.966286 5.955009 -0.000122 0.000274 0.000101 df H 31.417684 30.640581 8.823475 -0.000078 -0.000041 -0.000038 df H 28.046445 30.977279 8.723789 0.000212 -0.000203 -0.000441 df H 32.853278 28.898888 18.036427 -0.000014 0.000205 -0.000158 df H 32.585093 25.518829 18.054840 0.000083 0.000079 0.000043 df H 31.776703 27.299419 20.833440 -0.000070 0.000001 0.000461 df H 20.170478 21.276323 24.041221 0.000487 0.000524 -0.000706 df H 20.335026 23.917242 21.950323 0.000416 -0.000553 -0.000018 df H 22.278575 23.845509 24.731115 -0.000337 0.000029 0.000071 df H 33.429068 21.908524 20.078036 0.000422 0.000298 0.000050 df H 32.776479 19.117457 21.867143 -0.000087 0.000197 -0.000015 df H 30.309484 21.391222 21.309713 -0.000131 0.000281 -0.000140 df H 29.307728 9.057048 17.513371 -0.000519 0.000026 0.000759 df H 27.175903 7.320730 19.493628 0.000391 0.000544 0.000185 df H 29.878468 8.870353 20.855173 -0.000176 -0.000185 -0.000285 df H 27.730618 7.090253 6.366652 0.000470 0.000044 0.000047 df H 29.237769 9.575617 4.642222 -0.000442 -0.000079 0.000001 df H 25.874219 9.643783 5.118456 -0.000010 -0.000056 0.000057 df H 32.923996 22.050372 7.298317 0.000142 -0.000097 0.000035 df H 33.899175 19.131860 5.844339 -0.000090 0.000065 -0.000150 df H 33.273300 19.246124 9.179912 0.000011 -0.000077 -0.000057 df H 18.340710 12.848907 1.740212 0.000108 0.000075 0.000326 df H 18.449043 16.179207 2.395021 -0.000277 -0.000347 0.000551 df H 16.773254 14.114426 4.471293 0.000351 0.000182 -0.000139 df H 22.956921 3.978926 5.830131 -0.000393 -0.000035 -0.000073 df H 22.797156 2.181634 8.708258 0.000092 -0.000244 0.000214 df H 24.765668 4.939582 8.545438 0.000159 0.000086 0.000018 df H 19.573863 3.403999 20.643584 0.000192 -0.000092 -0.000060 df H 20.404207 1.756779 17.791697 -0.000026 0.000191 0.000063 df H 17.686575 3.789201 17.841855 0.000176 0.000404 0.000139 df H 22.422981 15.040815 21.981936 -0.000063 0.000192 -0.000142 df H 21.326944 13.346892 24.707544 -0.000146 -0.000432 -0.000436 df H 20.171041 16.476464 24.046878 0.000272 0.000406 -0.000173 df binding energy -20.8306589Ha -566.83131eV -13071.697kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.2254313Ha Electrostatic = -0.8651650Ha Exchange-correlation = 7.3477117Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3936966Ha ===================== Total DFT-D energy = -18979.0130690Ha Total Energy Binding E Time Iter Ef -18979.013069Ha -20.8306589Ha 185.2m 15 Df binding energy extrapolated to T=0K -20.8306589 Ha -566.83131 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 198 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.861511 11.176214 9.337213 2 S 7.624995 11.733092 11.362052 3 Au 8.385133 9.846974 4.648119 4 S 7.101417 10.215857 2.610992 5 Au 9.540491 12.855122 7.013182 6 Au 11.556819 14.097609 8.570555 7 Au 7.251077 13.415732 5.446387 8 Au 7.749581 8.169954 6.986890 9 Au 5.676422 9.337351 8.530578 10 Au 8.457408 5.909740 5.435011 11 Au 12.338353 11.924132 7.016092 12 Au 14.467006 10.770886 8.297249 13 Au 11.633799 14.250290 5.745476 14 Au 14.332445 10.712819 5.485782 15 Au 7.169647 11.092109 6.977216 16 S 4.615217 8.345369 10.438777 17 S 15.561703 10.191089 3.491098 18 Au 12.720570 8.962705 7.026662 19 Au 11.578572 10.370009 9.354828 20 S 12.670545 11.128052 11.395839 21 Au 10.694269 11.498499 4.654954 22 S 11.666597 12.457821 2.639535 23 Au 12.735944 6.573555 8.570128 24 S 11.287518 16.444645 4.750554 25 S 11.255396 15.367541 10.583051 26 Au 10.487651 7.012566 6.986804 27 S 14.003718 6.226915 10.576521 28 Au 12.873105 6.455711 5.756852 29 S 14.948563 5.715630 4.734026 30 S 16.535036 9.958103 9.290428 31 Au 8.407465 5.732484 8.253645 32 S 6.697798 4.316771 9.238845 33 S 7.374486 5.136338 3.431510 34 S 7.156084 14.697463 3.412832 35 Au 9.518826 8.420382 9.331086 36 S 9.594036 7.062151 11.353281 37 Au 10.977905 8.678103 4.642836 38 S 11.316436 7.338208 2.639125 39 Au 7.103366 13.516287 8.269300 40 Au 5.518616 9.310714 5.710443 41 S 3.813524 7.891921 4.727663 42 S 6.754232 15.680901 9.334912 43 Au 5.681564 6.344595 9.836830 44 Au 5.595559 6.516479 4.079583 45 Au 8.999740 15.499951 9.971782 46 Au 9.228821 15.555893 4.076987 47 Au 15.253841 8.104181 9.936475 48 Au 15.230072 7.955940 4.108609 49 Au 11.001226 5.299569 3.784282 50 S 10.721476 3.149536 4.720382 51 Au 11.078710 3.404530 7.025558 52 Au 10.518601 5.194231 10.253677 53 S 11.468143 3.240851 9.335427 54 Au 13.585412 13.220463 3.773322 55 S 15.565498 14.056241 4.751782 56 Au 15.163395 14.201802 7.059748 57 Au 13.848581 12.849723 10.295214 58 S 15.076428 14.638307 9.365306 59 Au 5.473975 11.503467 3.730880 60 S 3.746679 12.824675 4.655149 61 Au 3.785350 12.392203 6.964645 62 Au 5.570228 11.887964 10.215507 63 S 3.416993 12.087317 9.264580 64 Au 10.009559 9.992466 6.988121 65 C 3.167927 8.600267 3.155362 66 C 6.884130 3.399931 3.776123 67 C 2.852929 8.168581 9.943525 68 C 7.217544 3.565639 10.836766 69 C 2.766970 13.717607 9.808966 70 C 2.162081 12.062069 4.121753 71 C 8.086587 11.457745 1.682552 72 C 7.516988 10.147930 12.283279 73 C 5.812478 15.536177 10.908442 74 C 11.984994 17.018151 10.231690 75 C 12.245493 16.640006 3.193325 76 C 5.910388 16.012981 3.724395 77 C 12.239127 10.989801 1.697030 78 C 15.694065 15.816470 4.246614 79 C 16.812902 14.437829 9.927359 80 C 11.336131 12.017145 12.289742 81 C 16.929720 10.836971 10.856788 82 C 15.042077 4.746672 10.255528 83 C 14.656530 4.826705 3.149294 84 C 17.318510 10.576283 3.877154 85 C 9.746753 7.559491 1.710366 86 C 12.170083 2.159963 4.180708 87 C 10.370473 1.851818 9.828563 88 C 11.008065 7.771255 12.284454 89 H 2.945491 7.776229 2.467713 90 H 3.890122 9.290482 2.706156 91 H 2.242222 9.133484 3.399837 92 H 6.382694 3.310065 4.745622 93 H 7.801846 2.798256 3.771028 94 H 6.214484 3.076478 2.969466 95 H 2.357299 7.534550 10.689274 96 H 2.758926 7.724538 8.946796 97 H 2.411606 9.172712 9.948443 98 H 7.524614 2.532971 10.629404 99 H 6.355726 3.555237 11.513826 100 H 8.048520 4.115984 11.292496 101 H 2.744758 13.724402 10.905270 102 H 1.748870 13.820984 9.413857 103 H 3.395955 14.531363 9.437749 104 H 2.046407 11.062108 4.550412 105 H 2.158699 12.009568 3.026138 106 H 1.348349 12.713611 4.465034 107 H 7.446108 11.911007 0.915907 108 H 8.916897 10.924847 1.203356 109 H 8.482290 12.234366 2.343317 110 H 8.512441 9.939650 12.694989 111 H 7.211613 9.317841 11.638195 112 H 6.795946 10.275918 13.100937 113 H 5.905281 14.534131 11.342263 114 H 4.760580 15.741288 10.675349 115 H 6.183641 16.291909 11.611227 116 H 11.615541 17.424636 9.284427 117 H 13.073545 16.886912 10.187609 118 H 11.711734 17.682817 11.061105 119 H 11.638451 17.199902 2.472946 120 H 12.534775 15.669132 2.774634 121 H 13.142667 17.220572 3.438798 122 H 4.926193 15.528796 3.725286 123 H 5.976707 16.737803 2.903172 124 H 6.088171 16.509420 4.683287 125 H 12.865798 11.339279 0.866863 126 H 11.348728 10.484466 1.301899 127 H 12.800428 10.293705 2.329099 128 H 15.731384 15.857476 3.151255 129 H 16.625522 16.214297 4.669182 130 H 14.841540 16.392470 4.616430 131 H 17.385206 15.292633 9.544466 132 H 17.243288 13.503983 9.554210 133 H 16.815507 14.446230 11.024582 134 H 10.673758 11.258945 12.722066 135 H 10.760832 12.656460 11.615611 136 H 11.789314 12.618500 13.087143 137 H 17.689901 11.593491 10.624839 138 H 17.344566 10.116523 11.571594 139 H 16.039088 11.319747 11.276615 140 H 15.508982 4.792783 9.267677 141 H 14.380869 3.873964 10.315584 142 H 15.811004 4.693989 11.036082 143 H 14.674411 3.752000 3.369087 144 H 15.471961 5.067198 2.456558 145 H 13.692047 5.103270 2.708570 146 H 17.422628 11.668554 3.862103 147 H 17.938671 10.124145 3.092691 148 H 17.607472 10.184610 4.857800 149 H 9.705486 6.799349 0.920880 150 H 9.762813 8.561668 1.267390 151 H 8.876024 7.469033 2.366107 152 H 12.148280 2.105557 3.085173 153 H 12.063735 1.154471 4.608212 154 H 13.105427 2.613914 4.522051 155 H 10.358042 1.801319 10.924114 156 H 10.797441 0.929647 9.414961 157 H 9.359332 2.005159 9.441503 158 H 11.865731 7.959256 11.632340 159 H 11.285732 7.062871 13.074669 160 H 10.674055 8.718969 12.725060 ---------------------------------------------------------------------- Energy is -20.830658913 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.274 4.544 Dihedral: 7 39 9 40 -6.352 -5.496 Dihedral: 40 9 31 10 5.861 5.258 Dihedral: 10 31 23 28 -6.227 -5.341 Dihedral: 28 23 12 14 5.577 4.829 Dihedral: 14 12 6 13 -6.056 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 198 -18979.0130690 -0.0000758 0.000854 0.022793 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619378Ha -20.4369680Ha 1.44E-02 185.3m 1 Ef -18978.612684Ha -20.4302744Ha 1.12E-02 185.4m 2 Ef -18978.620319Ha -20.4379092Ha 2.50E-03 185.4m 3 Ef -18978.619591Ha -20.4371805Ha 1.23E-03 185.5m 4 Ef -18978.619474Ha -20.4370642Ha 8.25E-04 185.5m 5 Ef -18978.619435Ha -20.4370250Ha 5.66E-04 185.6m 6 Ef -18978.619431Ha -20.4370214Ha 9.08E-05 185.6m 7 Ef -18978.619452Ha -20.4370419Ha 3.76E-05 185.7m 8 Ef -18978.619456Ha -20.4370457Ha 1.87E-05 185.7m 9 Ef -18978.619457Ha -20.4370472Ha 1.04E-05 185.8m 10 Ef -18978.619458Ha -20.4370484Ha 5.19E-06 185.8m 11 Ef -18978.619459Ha -20.4370493Ha 2.41E-06 185.9m 12 Ef -18978.619460Ha -20.4370498Ha 1.05E-06 185.9m 13 Ef -18978.619460Ha -20.4370500Ha 6.21E-07 186.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16838Ha -4.582eV Energy of Lowest Unoccupied Molecular Orbital: -0.11561Ha -3.146eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.745546 21.117641 17.645868 0.000062 0.000331 -0.000169 df S 14.407248 22.169913 21.470995 -0.000020 -0.000378 -0.000024 df Au 15.841690 18.603519 8.781068 -0.000374 -0.000270 0.000511 df S 13.417551 19.304386 4.933633 0.000501 -0.000062 0.000240 df Au 18.027318 24.292211 13.250959 0.000120 0.000098 -0.000037 df Au 21.843594 26.642125 16.192908 0.001705 0.004203 0.001015 df Au 13.697239 25.351903 10.294121 -0.002986 0.003179 -0.000459 df Au 14.643825 15.435507 13.202384 -0.000312 -0.000077 -0.000072 df Au 10.727267 17.645429 16.118022 -0.004434 -0.000096 0.000738 df Au 15.983920 11.166580 10.272026 -0.001234 -0.004008 0.000023 df Au 23.314567 22.529874 13.257175 -0.000047 0.000057 -0.000001 df Au 27.340331 20.357789 15.676377 -0.004447 -0.000636 0.000252 df Au 21.985372 26.926357 10.852479 -0.001901 -0.003597 -0.000898 df Au 27.082542 20.248719 10.364029 0.004529 0.000901 -0.000175 df Au 13.548901 20.959761 13.186292 -0.000201 -0.000071 -0.000083 df S 8.713166 15.774981 19.724361 0.000266 -0.000117 0.000110 df S 29.415645 19.264166 6.595964 0.000052 -0.000032 0.000086 df Au 24.040214 16.935747 13.278433 0.000465 -0.000053 -0.000023 df Au 21.879306 19.594373 17.679501 -0.000052 0.000219 0.000018 df S 23.942832 21.033207 21.533959 -0.000490 -0.000238 0.000138 df Au 20.207076 21.726069 8.793040 0.000068 0.000538 -0.000008 df S 22.050338 23.540680 4.988338 0.000041 0.000267 -0.000164 df Au 24.068752 12.420102 16.193897 0.002616 -0.004088 0.000567 df S 21.326119 31.071003 8.968934 -0.000097 0.000161 -0.000280 df S 21.276871 29.042315 19.992089 -0.000284 -0.000102 0.000125 df Au 19.818168 13.249085 13.207161 -0.000026 0.000317 0.000138 df S 26.463889 11.761206 19.986521 0.000083 -0.000353 -0.000484 df Au 24.325656 12.195793 10.876868 -0.002423 0.003217 -0.000174 df S 28.245619 10.807422 8.936079 -0.000175 0.000371 0.000083 df S 31.239008 18.815573 17.565259 -0.000201 0.000047 0.000394 df Au 15.889312 10.831843 15.598656 0.000746 0.003863 0.000489 df S 12.655261 8.164055 17.467075 0.000352 0.000284 -0.000121 df S 13.936007 9.696431 6.489297 -0.000177 -0.000080 -0.000327 df S 13.512764 27.776101 6.455233 0.000714 -0.000061 -0.000346 df Au 17.984096 15.910766 17.637215 0.000443 -0.000060 -0.000254 df S 18.132760 13.343477 21.457429 -0.000038 -0.000405 -0.000058 df Au 20.744929 16.397905 8.772460 0.000064 0.000030 -0.000280 df S 21.383542 13.865391 4.987308 0.000490 -0.000060 -0.000201 df Au 13.422158 25.541129 15.629175 0.002940 -0.002897 0.000387 df Au 10.424716 17.595120 10.788612 0.003892 0.000282 -0.000454 df S 7.210658 14.914862 8.924422 0.000318 -0.000042 0.000221 df S 12.767590 29.629228 17.648971 -0.000233 0.000133 0.000313 df Au 10.732871 11.996394 18.593411 0.000567 -0.000139 0.000016 df Au 10.576139 12.309663 7.707202 -0.000077 0.000284 0.000148 df Au 17.012991 29.290223 18.845822 0.000055 -0.000097 0.000277 df Au 17.434913 29.394134 7.700201 0.000049 -0.000044 -0.000043 df Au 28.822671 15.310167 18.780193 -0.000015 0.000315 -0.000202 df Au 28.782473 15.039470 7.760767 -0.000308 -0.000115 -0.000033 df Au 20.787566 10.012268 7.150999 -0.000422 -0.000180 -0.000075 df S 20.264662 5.948630 8.921058 0.000022 0.000174 -0.000303 df Au 20.937567 6.429363 13.276423 0.000221 -0.000275 -0.000047 df Au 19.877547 9.813139 19.378047 0.000108 -0.000402 -0.000141 df S 21.668294 6.119743 17.641178 -0.000351 0.000588 0.000152 df Au 25.677179 24.982403 7.132739 -0.000069 -0.000157 -0.000245 df S 29.415710 26.569989 8.981202 -0.000234 0.000420 0.000200 df Au 28.655094 26.842011 13.341484 -0.000045 -0.000070 -0.000558 df Au 26.171543 24.283701 19.456476 0.000120 0.000354 0.000376 df S 28.495188 27.661586 17.701918 0.000399 -0.000055 -0.000014 df Au 10.342666 21.740238 7.047356 0.000022 0.000234 -0.000272 df S 7.078104 24.232434 8.794164 0.000085 0.000017 -0.000361 df Au 7.155538 23.420997 13.161749 0.000076 -0.000077 0.000098 df Au 10.524352 22.465527 19.305325 -0.000145 -0.000220 -0.000047 df S 6.456936 22.848639 17.508264 0.000176 -0.000088 0.000240 df Au 18.914498 18.880068 13.205266 -0.000108 -0.000375 -0.000549 df C 5.995621 16.250674 5.950507 -0.000474 0.000445 -0.000942 df C 13.011437 6.416584 7.149267 0.000130 -0.000123 -0.000234 df C 5.385350 15.438115 18.775341 -0.000164 0.000094 0.000073 df C 13.637156 6.751757 20.490669 -0.000058 0.000070 -0.000246 df C 5.238053 25.932565 18.534762 -0.000160 0.000421 0.000217 df C 4.087293 22.782097 7.793277 0.000103 0.000001 -0.000012 df C 15.277488 21.650551 3.180958 -0.000155 -0.000045 0.000197 df C 14.203360 19.175100 23.207124 0.000027 0.000465 -0.000301 df C 10.993797 29.352249 20.624557 0.000496 -0.000099 -0.000335 df C 22.652764 32.161363 19.325503 0.000238 0.000195 0.000003 df C 23.132823 31.440109 6.024027 -0.000379 -0.000398 0.000504 df C 11.164067 30.265624 7.051243 -0.000455 0.000477 -0.000010 df C 23.132731 20.767758 3.209185 -0.000116 0.000459 0.000547 df C 29.647992 29.894988 8.027377 -0.000047 -0.000634 0.000146 df C 31.775864 27.272862 18.756196 -0.000258 -0.000050 0.000147 df C 21.421287 22.712422 23.220459 -0.000345 0.000471 0.000146 df C 31.982953 20.472845 20.529190 -0.000050 -0.000091 -0.000569 df C 28.424039 8.965484 19.372817 -0.000029 -0.000117 0.000246 df C 27.693561 9.134721 5.937164 -0.000002 -0.000292 -0.000384 df C 32.731528 19.991310 7.336991 0.000118 0.000026 -0.000032 df C 18.416519 14.283735 3.236615 -0.000659 0.000120 -0.000394 df C 23.009279 4.086932 7.903521 -0.000106 -0.000001 0.000208 df C 19.585126 3.500163 18.570334 -0.000329 -0.000787 0.000033 df C 20.807740 14.684310 23.210585 -0.000134 -0.000026 -0.000032 df H 5.580950 14.692636 4.651372 0.000177 0.000480 0.000562 df H 7.358897 17.556103 5.102794 -0.000423 -0.000190 0.000365 df H 4.245157 17.256838 6.408411 0.000550 -0.000317 0.000205 df H 12.059704 6.253739 8.979351 0.000056 0.000041 -0.000135 df H 14.746399 5.281068 7.147809 0.000084 -0.000139 -0.000057 df H 11.750691 5.799454 5.623836 0.000275 0.000175 -0.000203 df H 4.442639 14.244638 20.185063 -0.000060 0.000165 0.000044 df H 5.217288 14.593676 16.893098 -0.000045 -0.000015 0.000025 df H 4.551920 17.336032 18.777041 -0.000111 -0.000086 -0.000050 df H 14.214076 4.798243 20.103374 -0.000042 -0.000224 0.000157 df H 12.007102 6.737989 21.768823 0.000361 -0.000075 -0.000177 df H 15.208973 7.792846 21.348968 0.000092 -0.000415 0.000303 df H 5.199016 25.947333 20.606555 0.000166 0.000050 -0.000095 df H 3.314173 26.132147 17.788782 -0.000041 0.000055 0.000099 df H 6.430440 27.466838 17.831363 0.000042 -0.000196 0.000241 df H 3.872970 20.893396 8.606718 -0.000038 0.000026 0.000029 df H 4.079767 22.677323 5.723320 -0.000114 -0.000196 0.000065 df H 2.546685 24.010019 8.441518 -0.000203 0.000223 -0.000108 df H 14.070395 22.503856 1.727463 0.000428 0.000164 -0.000212 df H 16.851120 20.645797 2.280731 -0.000150 0.000259 0.000050 df H 16.020972 23.120730 4.428672 -0.000121 -0.000084 -0.000170 df H 16.084159 18.778960 23.985550 0.000075 -0.000345 0.000063 df H 13.624872 17.605949 21.989201 0.000100 -0.000491 0.000048 df H 12.841333 19.416034 24.752910 -0.000086 0.000026 0.000277 df H 11.170501 27.458252 21.443466 -0.000460 0.000083 0.000030 df H 9.005696 29.741384 20.187714 -0.000033 -0.000068 -0.000268 df H 11.697111 30.780629 21.951599 -0.000152 -0.000160 0.000137 df H 21.952658 32.929712 17.536171 -0.000398 0.000020 0.000160 df H 24.710033 31.915124 19.239772 0.000022 -0.000142 -0.000135 df H 22.139130 33.418026 20.893691 -0.000150 -0.000238 0.000138 df H 21.983025 32.493869 4.660873 0.000513 -0.000201 0.000195 df H 23.683076 29.605924 5.233758 0.000153 0.000107 -0.000006 df H 24.826897 32.540115 6.486542 -0.000139 -0.000186 0.000205 df H 9.304494 29.350637 7.061473 0.000231 -0.000233 -0.000084 df H 11.282539 31.634788 5.497980 -0.000106 -0.000152 -0.000089 df H 11.508636 31.201859 8.862319 0.000456 -0.000188 -0.000188 df H 24.323929 21.426986 1.643856 -0.000032 0.000254 -0.000526 df H 21.450205 19.817728 2.453912 -0.000400 -0.000513 -0.000418 df H 24.187098 19.447467 4.404660 0.000238 -0.000510 0.000535 df H 29.715168 29.975303 5.956736 -0.000125 0.000354 -0.000119 df H 31.407791 30.653067 8.823065 0.000138 0.000058 0.000045 df H 28.034858 30.979851 8.729051 0.000043 -0.000081 -0.000362 df H 32.862513 28.885153 18.033949 0.000019 0.000113 -0.000071 df H 32.584675 25.506708 18.049302 0.000136 0.000108 0.000119 df H 31.785798 27.286256 20.829218 -0.000031 -0.000015 0.000269 df H 20.166432 21.280853 24.034145 0.000537 0.000625 -0.000687 df H 20.337198 23.924214 21.948291 0.000505 -0.000637 0.000126 df H 22.276072 23.844480 24.730421 -0.000467 -0.000156 -0.000127 df H 33.418466 21.904840 20.096015 0.000380 0.000308 0.000148 df H 32.766778 19.108495 21.877277 -0.000059 0.000160 -0.000002 df H 30.298592 21.382373 21.322972 -0.000120 0.000304 -0.000152 df H 29.301096 9.055252 17.503909 -0.000597 0.000019 0.000827 df H 27.177135 7.314249 19.486170 0.000498 0.000455 0.000146 df H 29.881782 8.862339 20.842824 -0.000183 -0.000254 -0.000345 df H 27.727848 7.103995 6.348359 0.000425 0.000387 0.000034 df H 29.233184 9.593466 4.629143 -0.000567 -0.000119 0.000177 df H 25.869827 9.658372 5.109611 0.000175 -0.000138 0.000295 df H 32.926969 22.055810 7.313295 0.000101 -0.000030 -0.000011 df H 33.910264 19.141093 5.856994 0.000011 0.000033 -0.000207 df H 33.271871 19.247213 9.190237 -0.000009 -0.000117 -0.000083 df H 18.342978 12.851619 1.741251 0.000198 0.000173 0.000560 df H 18.443000 16.179863 2.405641 -0.000244 -0.000462 0.000647 df H 16.772092 14.104636 4.474913 0.000502 0.000202 -0.000275 df H 22.967738 3.980029 5.833598 -0.000394 -0.000080 -0.000007 df H 22.816086 2.187353 8.713949 0.000158 -0.000160 0.000163 df H 24.774535 4.951082 8.546635 0.000187 0.000032 0.000005 df H 19.561094 3.402632 20.640396 0.000182 -0.000103 -0.000109 df H 20.384017 1.754902 17.786832 -0.000100 0.000210 0.000117 df H 17.675810 3.798815 17.839192 0.000276 0.000405 0.000156 df H 22.424511 15.041556 21.973164 -0.000034 0.000228 -0.000245 df H 21.337819 13.347542 24.704032 -0.000156 -0.000410 -0.000290 df H 20.177628 16.474920 24.045333 0.000266 0.000433 -0.000099 df binding energy -20.8307319Ha -566.83330eV -13071.743kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.2523627Ha Electrostatic = -0.8392693Ha Exchange-correlation = 7.3486597Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3936819Ha ===================== Total DFT-D energy = -18979.0131419Ha Total Energy Binding E Time Iter Ef -18979.013142Ha -20.8307319Ha 186.2m 15 Df binding energy extrapolated to T=0K -20.8307319 Ha -566.83330 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 199 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.861361 11.174974 9.337791 2 S 7.623987 11.731813 11.361961 3 Au 8.383061 9.844558 4.646741 4 S 7.100262 10.215441 2.610766 5 Au 9.539646 12.854885 7.012106 6 Au 11.559132 14.098405 8.568918 7 Au 7.248267 13.415649 5.447414 8 Au 7.749179 8.168118 6.986401 9 Au 5.676625 9.337559 8.529290 10 Au 8.458326 5.909100 5.435722 11 Au 12.337537 11.922296 7.015395 12 Au 14.467880 10.772878 8.295581 13 Au 11.634158 14.248815 5.742885 14 Au 14.331464 10.715161 5.484408 15 Au 7.169770 11.091428 6.977885 16 S 4.610809 8.347761 10.437682 17 S 15.566089 10.194158 3.490434 18 Au 12.721534 8.962011 7.026644 19 Au 11.578030 10.368896 9.355589 20 S 12.670001 11.130294 11.395280 21 Au 10.693124 11.496941 4.653076 22 S 11.668536 12.457192 2.639715 23 Au 12.736635 6.572435 8.569441 24 S 11.285296 16.442066 4.746156 25 S 11.259235 15.368531 10.579358 26 Au 10.487323 7.011114 6.988929 27 S 14.004087 6.223762 10.576411 28 Au 12.872583 6.453736 5.755791 29 S 14.946938 5.719041 4.728769 30 S 16.530971 9.956773 9.295135 31 Au 8.408262 5.731964 8.254454 32 S 6.696876 4.320232 9.243178 33 S 7.374617 5.131130 3.433988 34 S 7.150647 14.698479 3.415962 35 Au 9.516774 8.419615 9.333212 36 S 9.595443 7.061064 11.354782 37 Au 10.977744 8.677398 4.642186 38 S 11.315683 7.337249 2.639169 39 Au 7.102700 13.515784 8.270603 40 Au 5.516522 9.310936 5.709088 41 S 3.815716 7.892605 4.722601 42 S 6.756317 15.679112 9.339433 43 Au 5.679591 6.348218 9.839210 44 Au 5.596652 6.513993 4.078476 45 Au 9.002887 15.499718 9.972779 46 Au 9.226159 15.554706 4.074771 47 Au 15.252301 8.101791 9.938050 48 Au 15.231029 7.958545 4.106821 49 Au 11.000306 5.298264 3.784146 50 S 10.723597 3.147879 4.720821 51 Au 11.079684 3.402272 7.025580 52 Au 10.518745 5.192890 10.254421 53 S 11.466367 3.238429 9.335310 54 Au 13.587778 13.220118 3.774483 55 S 15.566123 14.060233 4.752647 56 Au 15.163623 14.204180 7.060009 57 Au 13.849384 12.850381 10.295924 58 S 15.079004 14.637881 9.367452 59 Au 5.473103 11.504439 3.729300 60 S 3.745571 12.823252 4.653671 61 Au 3.786548 12.393858 6.964898 62 Au 5.569247 11.888245 10.215938 63 S 3.416864 12.090979 9.264974 64 Au 10.009121 9.990901 6.987926 65 C 3.172746 8.599486 3.148873 66 C 6.885356 3.395510 3.783229 67 C 2.849804 8.169499 9.935483 68 C 7.216472 3.572876 10.843195 69 C 2.771858 13.722923 9.808174 70 C 2.162903 12.055767 4.124025 71 C 8.084499 11.456978 1.683291 72 C 7.516094 10.147026 12.280681 73 C 5.817667 15.532541 10.914045 74 C 11.987327 17.019061 10.226616 75 C 12.241363 16.637389 3.187778 76 C 5.907770 16.015879 3.731357 77 C 12.241314 10.989824 1.698228 78 C 15.689042 15.819746 4.247905 79 C 16.815063 14.432177 9.925351 80 C 11.335657 12.018896 12.287738 81 C 16.924650 10.833763 10.863580 82 C 15.041353 4.744330 10.251653 83 C 14.654801 4.833886 3.141812 84 C 17.320778 10.578946 3.882568 85 C 9.745602 7.558627 1.712743 86 C 12.175986 2.162711 4.182363 87 C 10.364002 1.852206 9.826998 88 C 11.010982 7.770602 12.282512 89 H 2.953311 7.775008 2.461400 90 H 3.894161 9.290290 2.700282 91 H 2.246440 9.131926 3.391185 92 H 6.381721 3.309336 4.751668 93 H 7.803458 2.794621 3.782458 94 H 6.218198 3.068939 2.976006 95 H 2.350943 7.537938 10.681475 96 H 2.760870 7.722641 8.939442 97 H 2.408772 9.173833 9.936382 98 H 7.521765 2.539121 10.638248 99 H 6.353885 3.565590 11.519565 100 H 8.048242 4.123797 11.297387 101 H 2.751201 13.730738 10.904519 102 H 1.753785 13.828537 9.413418 103 H 3.402843 14.534825 9.435951 104 H 2.049487 11.056309 4.554479 105 H 2.158920 12.000322 3.028651 106 H 1.347648 12.705555 4.467059 107 H 7.445732 11.908528 0.914134 108 H 8.917229 10.925285 1.206911 109 H 8.477933 12.234963 2.343552 110 H 8.511370 9.937398 12.692606 111 H 7.209972 9.316667 11.636184 112 H 6.795341 10.274523 13.098676 113 H 5.911175 14.530281 11.347393 114 H 4.765609 15.738463 10.682878 115 H 6.189845 16.288408 11.616286 116 H 11.616847 17.425653 9.279742 117 H 13.075986 16.888756 10.181249 118 H 11.715523 17.684058 11.056465 119 H 11.632916 17.195015 2.466428 120 H 12.532544 15.666781 2.769585 121 H 13.137828 17.219487 3.432530 122 H 4.923726 15.531688 3.736771 123 H 5.970463 16.740409 2.909406 124 H 6.090108 16.511313 4.689737 125 H 12.871669 11.338673 0.869891 126 H 11.350960 10.487090 1.298554 127 H 12.799261 10.291157 2.330846 128 H 15.724590 15.862247 3.152169 129 H 16.620287 16.220904 4.668965 130 H 14.835408 16.393831 4.619215 131 H 17.390093 15.285364 9.543155 132 H 17.243068 13.497569 9.551279 133 H 16.820320 14.439265 11.022347 134 H 10.671616 11.261343 12.718322 135 H 10.761982 12.660149 11.614535 136 H 11.787989 12.617955 13.086775 137 H 17.684291 11.591542 10.634353 138 H 17.339432 10.111780 11.576956 139 H 16.033325 11.315064 11.283631 140 H 15.505472 4.791833 9.262670 141 H 14.381520 3.870534 10.311637 142 H 15.812758 4.689748 11.029548 143 H 14.672946 3.759273 3.359407 144 H 15.469535 5.076643 2.449637 145 H 13.689723 5.110990 2.703890 146 H 17.424202 11.671432 3.870029 147 H 17.944539 10.129030 3.099388 148 H 17.606716 10.185187 4.863264 149 H 9.706686 6.800784 0.921430 150 H 9.759615 8.562015 1.273010 151 H 8.875409 7.463852 2.368022 152 H 12.154004 2.106140 3.087007 153 H 12.073753 1.157497 4.611223 154 H 13.110119 2.620000 4.522685 155 H 10.351285 1.800595 10.922427 156 H 10.786757 0.928654 9.412386 157 H 9.353636 2.010246 9.440094 158 H 11.866540 7.959649 11.627698 159 H 11.291488 7.063215 13.072811 160 H 10.677541 8.718152 12.724242 ---------------------------------------------------------------------- Energy is -20.830731854 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.219 4.544 Dihedral: 7 39 9 40 -6.352 -5.496 Dihedral: 40 9 31 10 5.899 5.258 Dihedral: 10 31 23 28 -6.236 -5.341 Dihedral: 28 23 12 14 5.599 4.829 Dihedral: 14 12 6 13 -6.018 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 199 -18979.0131419 -0.0000729 0.000942 0.024092 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619438Ha -20.4370278Ha 1.44E-02 186.3m 1 Ef -18978.612726Ha -20.4303158Ha 1.12E-02 186.3m 2 Ef -18978.620364Ha -20.4379543Ha 2.49E-03 186.4m 3 Ef -18978.619642Ha -20.4372316Ha 1.23E-03 186.4m 4 Ef -18978.619526Ha -20.4371155Ha 8.33E-04 186.5m 5 Ef -18978.619486Ha -20.4370755Ha 5.71E-04 186.5m 6 Ef -18978.619481Ha -20.4370710Ha 9.08E-05 186.6m 7 Ef -18978.619501Ha -20.4370913Ha 3.75E-05 186.6m 8 Ef -18978.619505Ha -20.4370952Ha 1.87E-05 186.7m 9 Ef -18978.619507Ha -20.4370966Ha 1.04E-05 186.7m 10 Ef -18978.619508Ha -20.4370979Ha 4.86E-06 186.8m 11 Ef -18978.619509Ha -20.4370987Ha 2.32E-06 186.8m 12 Ef -18978.619509Ha -20.4370993Ha 1.01E-06 186.8m 13 Ef -18978.619509Ha -20.4370994Ha 5.97E-07 186.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16842Ha -4.583eV Energy of Lowest Unoccupied Molecular Orbital: -0.11564Ha -3.147eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.744959 21.114755 17.647703 0.000029 0.000210 -0.000064 df S 14.405394 22.167422 21.471825 -0.000092 -0.000541 0.000168 df Au 15.838069 18.598915 8.777534 -0.000556 -0.000306 0.000212 df S 13.415023 19.304206 4.932478 0.000663 0.000074 0.000231 df Au 18.025138 24.292439 13.248614 -0.000038 0.000153 -0.000095 df Au 21.848227 26.642704 16.189493 0.001772 0.004388 0.001300 df Au 13.691413 25.350844 10.295924 -0.003047 0.003262 -0.000626 df Au 14.643763 15.431565 13.201421 -0.000192 -0.000310 -0.000012 df Au 10.727689 17.645608 16.114765 -0.004292 0.000013 0.000519 df Au 15.986348 11.164968 10.272410 -0.001220 -0.003956 0.000038 df Au 23.313227 22.526495 13.256401 0.000171 -0.000068 0.000047 df Au 27.342219 20.361303 15.672949 -0.004429 -0.000586 0.000135 df Au 21.986384 26.922934 10.848431 -0.001818 -0.003577 -0.000964 df Au 27.079700 20.253865 10.360856 0.004380 0.001072 0.000007 df Au 13.550082 20.957801 13.187737 -0.000192 -0.000059 0.000121 df S 8.703829 15.780949 19.722133 0.000364 -0.000259 0.000276 df S 29.423653 19.270444 6.594519 0.000401 0.000137 -0.000084 df Au 24.041518 16.934386 13.278359 0.000460 -0.000090 0.000014 df Au 21.878628 19.592092 17.680926 -0.000036 0.000218 0.000081 df S 23.942131 21.038626 21.533092 -0.000439 0.000159 0.000237 df Au 20.204696 21.722303 8.789398 0.000065 0.000498 -0.000124 df S 22.053786 23.538099 4.987511 -0.000101 0.000045 -0.000411 df Au 24.070356 12.418382 16.191837 0.002609 -0.004086 0.000484 df S 21.322087 31.065221 8.960161 -0.000208 0.000138 -0.000079 df S 21.284842 29.043785 19.985417 -0.000222 -0.000128 -0.000072 df Au 19.817348 13.246092 13.211135 -0.000283 0.000098 0.000334 df S 26.464093 11.755550 19.986626 0.000259 -0.000117 -0.000425 df Au 24.323431 12.193461 10.873994 -0.002375 0.003121 -0.000268 df S 28.241673 10.813150 8.924811 -0.000239 0.000435 -0.000035 df S 31.231092 18.813390 17.574620 -0.000439 -0.000263 0.000163 df Au 15.891618 10.831662 15.600080 0.001067 0.004104 0.000249 df S 12.653461 8.171042 17.477287 0.000190 0.000083 -0.000135 df S 13.936630 9.686325 6.494330 -0.000263 -0.000126 -0.000299 df S 13.500845 27.777607 6.461638 0.000438 -0.000114 -0.000087 df Au 17.979099 15.909548 17.641466 0.000304 -0.000089 -0.000100 df S 18.136232 13.342698 21.460950 0.000026 -0.000232 -0.000053 df Au 20.745587 16.396468 8.771897 0.000138 0.000057 -0.000452 df S 21.381041 13.863468 4.987220 0.000216 -0.000020 -0.000460 df Au 13.420765 25.539354 15.631326 0.002879 -0.002856 0.000423 df Au 10.422311 17.595189 10.785754 0.003611 0.000178 -0.000575 df S 7.214602 14.916864 8.913568 0.000275 0.000155 0.000105 df S 12.771718 29.624238 17.658018 -0.000231 0.000117 0.000305 df Au 10.728904 12.004609 18.599314 0.000466 0.000045 0.000153 df Au 10.578536 12.304772 7.704521 -0.000023 0.000242 0.000108 df Au 17.019051 29.288821 18.848088 0.000105 -0.000068 0.000326 df Au 17.429674 29.391039 7.695627 0.000213 0.000045 -0.000102 df Au 28.819127 15.305682 18.783874 -0.000010 0.000302 -0.000189 df Au 28.784014 15.044676 7.757133 -0.000326 -0.000424 0.000016 df Au 20.786003 10.009804 7.150416 -0.000413 -0.000101 -0.000145 df S 20.269343 5.944650 8.922278 -0.000233 0.000190 -0.000032 df Au 20.939172 6.425072 13.276667 0.000255 -0.000340 -0.000088 df Au 19.877629 9.811228 19.380383 -0.000017 -0.000279 -0.000007 df S 21.664960 6.114307 17.641084 -0.000232 0.000458 -0.000069 df Au 25.681469 24.982604 7.134176 0.000132 -0.000097 -0.000112 df S 29.416868 26.578461 8.982098 -0.000206 0.000519 0.000171 df Au 28.655937 26.847144 13.342506 -0.000043 -0.000067 -0.000704 df Au 26.172633 24.285361 19.457731 0.000043 0.000212 0.000471 df S 28.500864 27.661155 17.706079 0.000382 -0.000078 0.000266 df Au 10.340707 21.741912 7.043766 -0.000017 0.000377 -0.000328 df S 7.074851 24.229376 8.790858 0.000064 -0.000111 -0.000636 df Au 7.157692 23.424972 13.161788 0.000113 -0.000052 0.000249 df Au 10.522604 22.466698 19.307082 -0.000154 -0.000149 -0.000005 df S 6.456586 22.856793 17.508770 0.000035 0.000070 0.000333 df Au 18.913665 18.877946 13.205705 -0.000068 -0.000364 -0.000478 df C 6.005951 16.248864 5.937464 -0.000328 0.000275 -0.000539 df C 13.013453 6.408394 7.164709 0.000129 -0.000166 -0.000139 df C 5.379341 15.439706 18.758406 -0.000204 0.000027 -0.000082 df C 13.635048 6.766058 20.505303 0.000180 -0.000042 -0.000183 df C 5.248349 25.943910 18.533217 -0.000099 0.000011 0.000177 df C 4.087883 22.768316 7.797233 0.000202 0.000219 -0.000018 df C 15.274927 21.649617 3.182350 -0.000434 -0.000183 0.000361 df C 14.201652 19.171873 23.202761 0.000035 0.000654 -0.000537 df C 11.004014 29.344576 20.637309 0.000243 -0.000170 -0.000362 df C 22.656649 32.162391 19.314689 -0.000010 -0.000107 -0.000037 df C 23.124496 31.434978 6.011200 -0.000228 -0.000289 0.000542 df C 11.159968 30.270941 7.065884 -0.000247 0.000402 -0.000070 df C 23.137712 20.766431 3.210061 -0.000222 0.000463 0.000824 df C 29.637758 29.903667 8.029755 -0.000034 -0.001040 0.000134 df C 31.781569 27.260654 18.752343 -0.000500 0.000115 0.000057 df C 21.419351 22.715380 23.216241 0.000068 0.000277 -0.000091 df C 31.972410 20.466551 20.544528 0.000149 0.000211 -0.000246 df C 28.422925 8.961333 19.363904 -0.000227 0.000234 0.000346 df C 27.689897 9.149266 5.921278 0.000014 -0.000276 -0.000542 df C 32.735260 19.996383 7.348554 -0.000148 -0.000050 -0.000024 df C 18.413872 14.282499 3.242154 -0.000301 0.000045 -0.000077 df C 23.022525 4.092640 7.906597 -0.000051 -0.000036 0.000124 df C 19.571763 3.501593 18.567031 -0.000159 -0.000539 0.000107 df C 20.814574 14.683614 23.207109 -0.000199 -0.000160 -0.000213 df H 5.595865 14.689741 4.637594 0.000224 0.000408 0.000433 df H 7.368123 17.555416 5.089156 -0.000493 -0.000133 0.000239 df H 4.253722 17.255050 6.389843 0.000530 -0.000198 0.000224 df H 12.057856 6.253135 8.993042 0.000116 0.000099 -0.000225 df H 14.749395 5.274734 7.171388 0.000052 -0.000089 -0.000062 df H 11.757146 5.784879 5.638342 0.000315 0.000176 -0.000213 df H 4.430475 14.250215 20.168107 -0.000158 0.000138 0.000233 df H 5.221815 14.590444 16.877057 0.000003 -0.000065 -0.000128 df H 4.546024 17.337953 18.752948 -0.000118 0.000013 -0.000007 df H 14.207684 4.810377 20.121975 -0.000097 -0.000256 0.000043 df H 12.002533 6.759247 21.781583 0.000039 -0.000035 -0.000135 df H 15.208748 7.808522 21.359909 0.000270 -0.000244 0.000353 df H 5.211303 25.960511 20.605393 0.000246 0.000050 0.000029 df H 3.324481 26.149133 17.787511 -0.000163 0.000052 -0.000001 df H 6.445341 27.475030 17.828506 0.000193 0.000011 0.000191 df H 3.879391 20.880311 8.614348 -0.000097 -0.000002 0.000010 df H 4.079089 22.658043 5.727614 -0.000037 -0.000282 0.000104 df H 2.543752 23.991706 8.445317 -0.000175 0.000150 -0.000057 df H 14.070351 22.499601 1.724505 0.000375 0.000178 -0.000264 df H 16.853086 20.646370 2.287873 -0.000094 0.000221 0.000097 df H 16.014372 23.122134 4.429880 -0.000054 -0.000108 -0.000151 df H 16.082293 18.773743 23.980850 0.000099 -0.000334 0.000092 df H 13.621032 17.603513 21.985086 0.000060 -0.000478 0.000140 df H 12.840405 19.411974 24.748868 -0.000010 0.000033 0.000125 df H 11.183446 27.449688 21.454725 -0.000374 -0.000110 0.000077 df H 9.015956 29.736193 20.204670 0.000122 0.000013 -0.000290 df H 11.711202 30.773485 21.962086 -0.000129 -0.000025 0.000110 df H 21.955466 32.929890 17.525158 -0.000344 0.000065 0.000084 df H 24.714332 31.918470 19.227085 0.000066 -0.000094 -0.000122 df H 22.146020 33.420903 20.882902 -0.000092 -0.000160 0.000243 df H 21.970106 32.483484 4.646455 0.000282 -0.000110 -0.000083 df H 23.677878 29.600362 5.222859 0.000184 -0.000027 -0.000097 df H 24.816891 32.538321 6.472417 -0.000093 -0.000220 0.000333 df H 9.299813 29.357353 7.084582 0.000307 -0.000271 -0.000003 df H 11.271762 31.640744 5.511925 -0.000154 -0.000008 -0.000269 df H 11.512259 31.204774 8.876823 0.000434 -0.000282 -0.000120 df H 24.335670 21.423644 1.648592 0.000039 0.000230 -0.000637 df H 21.455826 19.821613 2.447279 -0.000368 -0.000399 -0.000411 df H 24.185508 19.443023 4.407310 0.000218 -0.000395 0.000473 df H 29.701995 29.986184 5.958611 -0.000095 0.000388 -0.000280 df H 31.396930 30.668010 8.822812 0.000338 0.000154 0.000108 df H 28.021841 30.983742 8.735080 -0.000198 0.000074 -0.000218 df H 32.874739 28.868907 18.031621 0.000061 0.000002 0.000073 df H 32.584105 25.491862 18.044319 0.000204 0.000074 0.000202 df H 31.796689 27.272019 20.824821 0.000034 -0.000020 0.000036 df H 20.161130 21.284395 24.027747 0.000361 0.000504 -0.000507 df H 20.337078 23.931832 21.945903 0.000383 -0.000441 0.000054 df H 22.272546 23.844124 24.729490 -0.000481 -0.000204 -0.000172 df H 33.406307 21.900663 20.115485 0.000253 0.000233 0.000189 df H 32.756067 19.098251 21.888830 -0.000035 0.000089 -0.000002 df H 30.286226 21.372608 21.338063 -0.000095 0.000311 -0.000190 df H 29.295615 9.054730 17.492311 -0.000526 0.000011 0.000600 df H 27.177784 7.307575 19.476334 0.000400 0.000148 0.000126 df H 29.885198 8.854608 20.829966 -0.000037 -0.000300 -0.000224 df H 27.723630 7.117954 6.327528 0.000354 0.000540 0.000061 df H 29.229337 9.612188 4.614384 -0.000479 -0.000103 0.000190 df H 25.864874 9.674157 5.098448 0.000216 -0.000214 0.000485 df H 32.929093 22.061323 7.328978 0.000029 0.000049 -0.000046 df H 33.921261 19.149567 5.871878 0.000106 -0.000015 -0.000262 df H 33.269341 19.249163 9.202532 0.000011 -0.000166 -0.000067 df H 18.343673 12.854539 1.742510 0.000265 0.000119 0.000596 df H 18.436617 16.181303 2.415812 -0.000191 -0.000301 0.000559 df H 16.769372 14.095123 4.479826 0.000363 0.000147 -0.000196 df H 22.982117 3.981769 5.837112 -0.000347 -0.000163 0.000099 df H 22.837527 2.193367 8.718872 0.000216 -0.000053 0.000086 df H 24.784838 4.963717 8.548859 0.000234 -0.000013 -0.000006 df H 19.545071 3.401416 20.637170 0.000140 -0.000147 -0.000040 df H 20.362287 1.752499 17.781981 -0.000106 0.000021 0.000059 df H 17.663568 3.808122 17.834621 0.000137 0.000376 0.000082 df H 22.427319 15.042096 21.964455 -0.000011 0.000218 -0.000347 df H 21.350009 13.349385 24.701247 -0.000155 -0.000341 -0.000127 df H 20.185102 16.473458 24.044134 0.000229 0.000367 -0.000021 df binding energy -20.8307991Ha -566.83512eV -13071.785kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.2865890Ha Electrostatic = -0.8045779Ha Exchange-correlation = 7.3481452Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3936996Ha ===================== Total DFT-D energy = -18979.0132091Ha Total Energy Binding E Time Iter Ef -18979.013209Ha -20.8307991Ha 187.1m 15 Df binding energy extrapolated to T=0K -20.8307991 Ha -566.83512 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 200 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.861051 11.173447 9.338762 2 S 7.623006 11.730495 11.362400 3 Au 8.381145 9.842122 4.644871 4 S 7.098924 10.215346 2.610155 5 Au 9.538492 12.855005 7.010865 6 Au 11.561584 14.098712 8.567111 7 Au 7.245184 13.415089 5.448368 8 Au 7.749146 8.166033 6.985891 9 Au 5.676849 9.337654 8.527567 10 Au 8.459611 5.908247 5.435925 11 Au 12.336829 11.920508 7.014986 12 Au 14.468879 10.774738 8.293768 13 Au 11.634693 14.247003 5.740743 14 Au 14.329960 10.717884 5.482729 15 Au 7.170395 11.090391 6.978650 16 S 4.605868 8.350919 10.436503 17 S 15.570326 10.197480 3.489669 18 Au 12.722224 8.961291 7.026605 19 Au 11.577671 10.367689 9.356343 20 S 12.669630 11.133161 11.394822 21 Au 10.691865 11.494948 4.651149 22 S 11.670361 12.455826 2.639277 23 Au 12.737484 6.571525 8.568351 24 S 11.283163 16.439007 4.741513 25 S 11.263453 15.369309 10.575827 26 Au 10.486889 7.009530 6.991031 27 S 14.004195 6.220769 10.576467 28 Au 12.871406 6.452501 5.754270 29 S 14.944850 5.722073 4.722807 30 S 16.526782 9.955617 9.300088 31 Au 8.409482 5.731869 8.255207 32 S 6.695923 4.323929 9.248582 33 S 7.374947 5.125782 3.436651 34 S 7.144339 14.699277 3.419352 35 Au 9.514130 8.418970 9.335462 36 S 9.597281 7.060652 11.356646 37 Au 10.978092 8.676637 4.641888 38 S 11.314360 7.336231 2.639123 39 Au 7.101963 13.514844 8.271741 40 Au 5.515250 9.310973 5.707575 41 S 3.817803 7.893664 4.716857 42 S 6.758502 15.676472 9.344221 43 Au 5.677492 6.352566 9.842333 44 Au 5.597920 6.511405 4.077057 45 Au 9.006094 15.498976 9.973979 46 Au 9.223386 15.553068 4.072350 47 Au 15.250425 8.099418 9.939998 48 Au 15.231844 7.961300 4.104898 49 Au 10.999479 5.296960 3.783837 50 S 10.726074 3.145773 4.721466 51 Au 11.080533 3.400002 7.025710 52 Au 10.518788 5.191878 10.255657 53 S 11.464603 3.235552 9.335260 54 Au 13.590048 13.220225 3.775244 55 S 15.566736 14.064716 4.753122 56 Au 15.164069 14.206897 7.060550 57 Au 13.849961 12.851260 10.296588 58 S 15.082008 14.637653 9.369654 59 Au 5.472067 11.505324 3.727401 60 S 3.743850 12.821634 4.651922 61 Au 3.787687 12.395961 6.964919 62 Au 5.568322 11.888865 10.216868 63 S 3.416678 12.095294 9.265242 64 Au 10.008680 9.989779 6.988158 65 C 3.178213 8.598529 3.141971 66 C 6.886423 3.391176 3.791401 67 C 2.846625 8.170340 9.926521 68 C 7.215357 3.580444 10.850939 69 C 2.777307 13.728926 9.807356 70 C 2.163214 12.048474 4.126118 71 C 8.083143 11.456484 1.684027 72 C 7.515191 10.145318 12.278373 73 C 5.823074 15.528481 10.920793 74 C 11.989382 17.019604 10.220893 75 C 12.236956 16.634674 3.180990 76 C 5.905601 16.018692 3.739105 77 C 12.243950 10.989122 1.698691 78 C 15.683626 15.824339 4.249163 79 C 16.818082 14.425717 9.923313 80 C 11.334633 12.020461 12.285506 81 C 16.919071 10.830433 10.871696 82 C 15.040764 4.742133 10.246937 83 C 14.652863 4.841583 3.133405 84 C 17.322754 10.581630 3.888687 85 C 9.744202 7.557973 1.715674 86 C 12.182996 2.165732 4.183991 87 C 10.356931 1.852963 9.825250 88 C 11.014598 7.770234 12.280673 89 H 2.961204 7.773476 2.454109 90 H 3.899043 9.289926 2.693065 91 H 2.250973 9.130979 3.381359 92 H 6.380742 3.309016 4.758913 93 H 7.805044 2.791269 3.794935 94 H 6.221614 3.061226 2.983682 95 H 2.344506 7.540889 10.672502 96 H 2.763265 7.720931 8.930954 97 H 2.405652 9.174849 9.923633 98 H 7.518383 2.545542 10.648091 99 H 6.351467 3.576839 11.526317 100 H 8.048123 4.132092 11.303177 101 H 2.757703 13.737711 10.903904 102 H 1.759240 13.837525 9.412745 103 H 3.410728 14.539160 9.434439 104 H 2.052885 11.049385 4.558517 105 H 2.158561 11.990120 3.030923 106 H 1.346095 12.695864 4.469069 107 H 7.445709 11.906276 0.912569 108 H 8.918269 10.925588 1.210690 109 H 8.474441 12.235707 2.344192 110 H 8.510383 9.934637 12.690119 111 H 7.207939 9.315378 11.634006 112 H 6.794850 10.272374 13.096537 113 H 5.918025 14.525749 11.353352 114 H 4.771038 15.735716 10.691851 115 H 6.197301 16.284627 11.621835 116 H 11.618333 17.425747 9.273914 117 H 13.078261 16.890527 10.174535 118 H 11.719169 17.685580 11.050756 119 H 11.626079 17.189520 2.458798 120 H 12.529793 15.663837 2.763818 121 H 13.132533 17.218538 3.425055 122 H 4.921249 15.535242 3.749000 123 H 5.964760 16.743561 2.916785 124 H 6.092025 16.512855 4.697412 125 H 12.877882 11.336904 0.872397 126 H 11.353934 10.489146 1.295044 127 H 12.798420 10.288805 2.332248 128 H 15.717619 15.868005 3.153161 129 H 16.614540 16.228812 4.668831 130 H 14.828520 16.395890 4.622405 131 H 17.396563 15.276767 9.541923 132 H 17.242766 13.489712 9.548642 133 H 16.826083 14.431731 11.020021 134 H 10.668811 11.263217 12.714936 135 H 10.761918 12.664180 11.613272 136 H 11.786124 12.617767 13.086283 137 H 17.677856 11.589332 10.644656 138 H 17.333764 10.106359 11.583070 139 H 16.026781 11.309897 11.291617 140 H 15.502572 4.791557 9.256532 141 H 14.381864 3.867002 10.306432 142 H 15.814566 4.685657 11.022743 143 H 14.670713 3.766659 3.348384 144 H 15.467499 5.086551 2.441827 145 H 13.687102 5.119344 2.697982 146 H 17.425326 11.674349 3.878328 147 H 17.950358 10.133515 3.107264 148 H 17.605377 10.186219 4.869770 149 H 9.707054 6.802329 0.922097 150 H 9.756238 8.562777 1.278393 151 H 8.873970 7.458818 2.370622 152 H 12.161612 2.107061 3.088866 153 H 12.085099 1.160680 4.613828 154 H 13.115572 2.626686 4.523861 155 H 10.342806 1.799952 10.920720 156 H 10.775258 0.927383 9.409819 157 H 9.347158 2.015172 9.437675 158 H 11.868026 7.959935 11.623089 159 H 11.297938 7.064191 13.071337 160 H 10.681496 8.717379 12.723608 ---------------------------------------------------------------------- Energy is -20.830799075 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.167 4.544 Dihedral: 7 39 9 40 -6.333 -5.496 Dihedral: 40 9 31 10 5.915 5.258 Dihedral: 10 31 23 28 -6.218 -5.341 Dihedral: 28 23 12 14 5.617 4.829 Dihedral: 14 12 6 13 -5.987 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 200 -18979.0132091 -0.0000672 0.001082 0.017528 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619494Ha -20.4370837Ha 1.44E-02 187.2m 1 Ef -18978.612745Ha -20.4303345Ha 1.12E-02 187.3m 2 Ef -18978.620361Ha -20.4379514Ha 2.49E-03 187.3m 3 Ef -18978.619648Ha -20.4372375Ha 1.22E-03 187.4m 4 Ef -18978.619534Ha -20.4371241Ha 8.24E-04 187.4m 5 Ef -18978.619497Ha -20.4370868Ha 5.73E-04 187.5m 6 Ef -18978.619494Ha -20.4370835Ha 9.08E-05 187.5m 7 Ef -18978.619514Ha -20.4371040Ha 3.75E-05 187.6m 8 Ef -18978.619518Ha -20.4371078Ha 1.86E-05 187.6m 9 Ef -18978.619519Ha -20.4371092Ha 1.04E-05 187.6m 10 Ef -18978.619521Ha -20.4371107Ha 4.17E-06 187.7m 11 Ef -18978.619522Ha -20.4371117Ha 1.80E-06 187.7m 12 Ef -18978.619522Ha -20.4371121Ha 8.69E-07 187.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16849Ha -4.585eV Energy of Lowest Unoccupied Molecular Orbital: -0.11564Ha -3.147eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.744666 21.111100 17.650350 0.000008 0.000041 0.000020 df S 14.403986 22.167717 21.472449 -0.000117 -0.000557 0.000252 df Au 15.836009 18.595221 8.774356 -0.000661 -0.000315 -0.000023 df S 13.412054 19.303066 4.931515 0.000681 0.000195 0.000211 df Au 18.022599 24.292744 13.246312 -0.000174 0.000227 -0.000138 df Au 21.852459 26.641341 16.185711 0.001873 0.004437 0.001341 df Au 13.685100 25.347362 10.297296 -0.003116 0.003308 -0.000720 df Au 14.643751 15.428221 13.200471 -0.000114 -0.000503 0.000041 df Au 10.727768 17.645302 16.112259 -0.004206 0.000092 0.000326 df Au 15.989617 11.163986 10.271728 -0.001238 -0.003971 -0.000061 df Au 23.311042 22.523025 13.256120 0.000302 -0.000087 0.000122 df Au 27.343898 20.365144 15.669164 -0.004399 -0.000548 0.000066 df Au 21.987379 26.918540 10.845677 -0.001768 -0.003632 -0.000917 df Au 27.074966 20.259557 10.356248 0.004285 0.001227 0.000088 df Au 13.552524 20.954873 13.189854 -0.000177 -0.000064 0.000292 df S 8.698005 15.787272 19.722214 0.000331 -0.000319 0.000380 df S 29.426312 19.272368 6.592406 0.000625 0.000289 -0.000200 df Au 24.042647 16.933041 13.278131 0.000410 -0.000195 0.000026 df Au 21.878047 19.589358 17.682050 -0.000066 0.000212 0.000065 df S 23.943558 21.041938 21.531936 -0.000283 0.000542 0.000319 df Au 20.203123 21.717874 8.785297 0.000036 0.000398 -0.000225 df S 22.056855 23.536722 4.986086 -0.000258 -0.000134 -0.000580 df Au 24.072393 12.417526 16.189489 0.002602 -0.004097 0.000346 df S 21.318879 31.059864 8.955421 -0.000303 0.000099 0.000203 df S 21.289805 29.042550 19.980569 -0.000084 -0.000085 -0.000150 df Au 19.816646 13.244146 13.214849 -0.000437 -0.000100 0.000469 df S 26.463657 11.754097 19.987775 0.000312 0.000203 -0.000254 df Au 24.319081 12.192428 10.870796 -0.002463 0.003131 -0.000296 df S 28.237512 10.814631 8.918151 -0.000278 0.000339 -0.000217 df S 31.225503 18.813375 17.579512 -0.000578 -0.000426 -0.000110 df Au 15.894301 10.832838 15.601431 0.001402 0.004391 0.000026 df S 12.651462 8.177453 17.484744 0.000040 -0.000170 -0.000071 df S 13.937649 9.681475 6.498323 -0.000243 -0.000121 -0.000213 df S 13.491963 27.776462 6.466669 0.000030 -0.000098 0.000115 df Au 17.974002 15.908446 17.645870 0.000161 -0.000086 0.000032 df S 18.137347 13.342670 21.464976 0.000104 -0.000005 -0.000036 df Au 20.747088 16.395237 8.772593 0.000216 0.000088 -0.000552 df S 21.379870 13.862450 4.987758 -0.000132 0.000005 -0.000688 df Au 13.419158 25.536576 15.632450 0.002854 -0.002809 0.000436 df Au 10.421535 17.596149 10.783884 0.003489 0.000143 -0.000595 df S 7.216581 14.919750 8.905867 0.000100 0.000361 -0.000110 df S 12.774607 29.619190 17.662037 -0.000126 0.000049 0.000206 df Au 10.726822 12.012334 18.606211 0.000353 0.000222 0.000293 df Au 10.580127 12.302977 7.701859 0.000051 0.000149 0.000047 df Au 17.022513 29.286218 18.848773 0.000054 -0.000026 0.000356 df Au 17.426261 29.386404 7.692610 0.000339 0.000136 -0.000163 df Au 28.816406 15.303879 18.786322 -0.000033 0.000209 -0.000137 df Au 28.783902 15.046401 7.755107 -0.000298 -0.000554 0.000024 df Au 20.784537 10.007778 7.148594 -0.000384 0.000023 -0.000241 df S 20.272267 5.941002 8.922772 -0.000409 0.000099 0.000271 df Au 20.940059 6.422967 13.276166 0.000250 -0.000367 -0.000119 df Au 19.877446 9.810790 19.383372 -0.000154 -0.000114 0.000155 df S 21.663953 6.111226 17.640069 -0.000160 0.000084 -0.000279 df Au 25.685950 24.984015 7.134454 0.000314 -0.000029 -0.000001 df S 29.419404 26.585196 8.982975 -0.000138 0.000466 0.000062 df Au 28.656601 26.852439 13.344548 -0.000064 -0.000044 -0.000638 df Au 26.172712 24.287180 19.458969 -0.000071 0.000040 0.000575 df S 28.504379 27.662150 17.709801 0.000261 -0.000083 0.000407 df Au 10.338415 21.743117 7.039485 -0.000000 0.000443 -0.000403 df S 7.071241 24.227760 8.786719 0.000014 -0.000191 -0.000772 df Au 7.158859 23.429158 13.159828 0.000160 -0.000019 0.000311 df Au 10.520716 22.468356 19.309063 -0.000132 -0.000081 0.000072 df S 6.456069 22.862731 17.507179 -0.000167 0.000294 0.000402 df Au 18.913197 18.876617 13.207106 -0.000017 -0.000319 -0.000358 df C 6.011925 16.247390 5.929344 -0.000015 0.000004 0.000101 df C 13.014098 6.405570 7.177428 0.000103 -0.000207 -0.000031 df C 5.377152 15.440619 18.747084 -0.000200 -0.000062 -0.000247 df C 13.631915 6.775345 20.514921 0.000366 -0.000196 0.000017 df C 5.253955 25.949882 18.532533 -0.000004 -0.000304 0.000062 df C 4.087286 22.758723 7.797770 0.000161 0.000267 -0.000026 df C 15.274056 21.645834 3.181787 -0.000567 -0.000229 0.000412 df C 14.201394 19.171994 23.202363 0.000045 0.000452 -0.000557 df C 11.011054 29.340580 20.645145 -0.000112 -0.000250 -0.000168 df C 22.657761 32.160530 19.306374 -0.000252 -0.000353 -0.000091 df C 23.116720 31.433337 6.001834 -0.000022 -0.000126 0.000329 df C 11.160399 30.273746 7.077833 0.000117 0.000201 -0.000131 df C 23.141176 20.766610 3.207330 -0.000222 0.000222 0.000763 df C 29.633786 29.911377 8.031064 -0.000010 -0.000946 0.000106 df C 31.785808 27.252262 18.750041 -0.000488 0.000207 -0.000029 df C 21.419245 22.713034 23.215691 0.000486 0.000024 -0.000381 df C 31.966353 20.461384 20.555287 0.000303 0.000516 0.000217 df C 28.422562 8.960941 19.356283 -0.000360 0.000523 0.000393 df C 27.688360 9.157841 5.911511 0.000062 -0.000151 -0.000500 df C 32.734218 19.998769 7.356705 -0.000295 -0.000126 -0.000004 df C 18.414669 14.283957 3.245807 0.000174 -0.000021 0.000389 df C 23.031782 4.096892 7.907676 0.000077 -0.000028 0.000076 df C 19.565632 3.503808 18.564449 0.000022 -0.000085 0.000052 df C 20.816936 14.683167 23.207639 -0.000134 -0.000213 -0.000330 df H 5.600494 14.686724 4.630525 0.000216 0.000261 0.000240 df H 7.373489 17.552092 5.075634 -0.000507 0.000014 0.000029 df H 4.260019 17.257549 6.377541 0.000366 -0.000016 0.000234 df H 12.056887 6.256452 9.005036 0.000164 0.000139 -0.000320 df H 14.750528 5.273166 7.188917 0.000013 0.000004 -0.000077 df H 11.759753 5.777392 5.651502 0.000345 0.000171 -0.000200 df H 4.424280 14.251748 20.154827 -0.000193 0.000143 0.000292 df H 5.228107 14.590070 16.865748 0.000042 -0.000067 -0.000130 df H 4.543268 17.338556 18.738704 -0.000040 0.000031 0.000060 df H 14.203174 4.819448 20.132144 -0.000169 -0.000167 -0.000052 df H 11.995814 6.771436 21.786995 -0.000164 0.000026 -0.000242 df H 15.205359 7.819098 21.368883 0.000366 -0.000153 0.000325 df H 5.216077 25.964764 20.605062 0.000301 0.000033 0.000148 df H 3.330975 26.159911 17.785413 -0.000185 0.000050 -0.000059 df H 6.454125 27.480068 17.830416 0.000233 0.000093 0.000180 df H 3.884585 20.870576 8.615101 -0.000128 0.000134 -0.000056 df H 4.076994 22.647541 5.728409 0.000027 -0.000323 0.000174 df H 2.540438 23.976765 8.448209 -0.000073 0.000018 -0.000033 df H 14.070533 22.491423 1.720230 0.000240 0.000160 -0.000273 df H 16.855525 20.641648 2.293335 0.000029 0.000117 0.000117 df H 16.010214 23.121156 4.428408 0.000015 -0.000082 -0.000075 df H 16.082234 18.774700 23.979343 0.000007 -0.000251 0.000049 df H 13.618951 17.604217 21.985931 0.000057 -0.000312 0.000298 df H 12.841154 19.413133 24.748224 0.000125 0.000047 -0.000113 df H 11.195742 27.446695 21.464082 -0.000270 -0.000212 0.000060 df H 9.022850 29.731540 20.215219 0.000294 0.000089 -0.000296 df H 11.720844 30.773145 21.964360 -0.000100 0.000047 -0.000008 df H 21.959870 32.925407 17.514593 -0.000239 0.000075 0.000102 df H 24.715664 31.918968 19.221520 -0.000031 -0.000036 -0.000090 df H 22.146828 33.422284 20.871921 0.000010 -0.000136 0.000248 df H 21.957902 32.480005 4.638589 0.000085 -0.000089 -0.000265 df H 23.669997 29.598742 5.212991 0.000172 -0.000085 -0.000114 df H 24.808888 32.536902 6.463241 -0.000069 -0.000274 0.000469 df H 9.298958 29.363483 7.100236 0.000456 -0.000258 0.000073 df H 11.269091 31.646639 5.525873 -0.000225 0.000108 -0.000356 df H 11.516182 31.203511 8.890101 0.000338 -0.000362 -0.000129 df H 24.344317 21.422031 1.649649 -0.000025 0.000116 -0.000563 df H 21.459519 19.827377 2.439470 -0.000165 -0.000192 -0.000302 df H 24.182832 19.441205 4.406080 0.000070 -0.000116 0.000332 df H 29.697000 29.993323 5.959871 -0.000036 0.000335 -0.000292 df H 31.392242 30.679147 8.822360 0.000334 0.000163 0.000072 df H 28.016212 30.987747 8.738669 -0.000236 0.000077 -0.000126 df H 32.884842 28.855669 18.028696 0.000067 -0.000146 0.000241 df H 32.581863 25.479984 18.043990 0.000214 0.000122 0.000315 df H 31.804679 27.265230 20.821906 0.000087 -0.000010 -0.000210 df H 20.160605 21.280434 24.027225 0.000064 0.000227 -0.000244 df H 20.335371 23.933843 21.948981 0.000182 -0.000122 -0.000103 df H 22.272564 23.839679 24.731051 -0.000399 -0.000143 -0.000111 df H 33.394914 21.900167 20.127457 0.000072 0.000114 0.000178 df H 32.755141 19.089455 21.892554 -0.000039 0.000052 -0.000069 df H 30.278865 21.360635 21.352705 0.000014 0.000282 -0.000254 df H 29.293413 9.059324 17.482726 -0.000368 0.000019 0.000215 df H 27.177899 7.305064 19.465913 0.000169 -0.000230 0.000124 df H 29.887343 8.850979 20.820929 0.000183 -0.000306 0.000008 df H 27.716352 7.125954 6.314238 0.000239 0.000628 0.000067 df H 29.231275 9.620286 4.608140 -0.000351 -0.000071 0.000174 df H 25.864844 9.685802 5.087920 0.000220 -0.000328 0.000603 df H 32.925246 22.063907 7.337209 -0.000082 0.000033 -0.000055 df H 33.927021 19.152592 5.884999 0.000163 -0.000039 -0.000245 df H 33.262778 19.252687 9.212568 0.000026 -0.000173 -0.000136 df H 18.346475 12.858586 1.742840 0.000312 -0.000010 0.000511 df H 18.437005 16.184630 2.421105 -0.000110 -0.000003 0.000355 df H 16.768571 14.091550 4.481839 0.000147 0.000036 -0.000048 df H 22.993940 3.983944 5.838533 -0.000257 -0.000253 0.000210 df H 22.851930 2.197684 8.719865 0.000241 0.000129 -0.000016 df H 24.791455 4.972028 8.550482 0.000139 -0.000117 -0.000080 df H 19.534510 3.402688 20.634990 0.000065 -0.000193 0.000121 df H 20.352196 1.751807 17.780177 -0.000104 -0.000150 -0.000042 df H 17.658475 3.812152 17.829485 0.000112 0.000289 0.000059 df H 22.427485 15.041397 21.962690 -0.000134 0.000152 -0.000328 df H 21.354556 13.351920 24.703394 -0.000175 -0.000172 -0.000078 df H 20.187042 16.472089 24.045297 0.000208 0.000155 -0.000003 df binding energy -20.8308510Ha -566.83654eV -13071.817kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.3082651Ha Electrostatic = -0.7829574Ha Exchange-correlation = 7.3481880Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3937389Ha ===================== Total DFT-D energy = -18979.0132610Ha Total Energy Binding E Time Iter Ef -18979.013261Ha -20.8308510Ha 188.0m 14 Df binding energy extrapolated to T=0K -20.8308510 Ha -566.83654 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 201 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.860896 11.171513 9.340163 2 S 7.622261 11.730651 11.362731 3 Au 8.380055 9.840167 4.643189 4 S 7.097353 10.214742 2.609646 5 Au 9.537149 12.855167 7.009646 6 Au 11.563823 14.097990 8.565110 7 Au 7.241843 13.413246 5.449095 8 Au 7.749140 8.164263 6.985388 9 Au 5.676890 9.337492 8.526240 10 Au 8.461341 5.907727 5.435564 11 Au 12.335672 11.918672 7.014836 12 Au 14.469767 10.776770 8.291765 13 Au 11.635220 14.244678 5.739285 14 Au 14.327455 10.720896 5.480291 15 Au 7.171687 11.088841 6.979770 16 S 4.602786 8.354264 10.436546 17 S 15.571734 10.198498 3.488551 18 Au 12.722821 8.960580 7.026484 19 Au 11.577364 10.366242 9.356938 20 S 12.670385 11.134914 11.394210 21 Au 10.691032 11.492604 4.648979 22 S 11.671985 12.455097 2.638523 23 Au 12.738562 6.571072 8.567109 24 S 11.281465 16.436172 4.739005 25 S 11.266080 15.368656 10.573262 26 Au 10.486517 7.008500 6.992997 27 S 14.003964 6.220000 10.577075 28 Au 12.869103 6.451955 5.752577 29 S 14.942648 5.722856 4.719282 30 S 16.523825 9.955609 9.302677 31 Au 8.410902 5.732491 8.255922 32 S 6.694865 4.327322 9.252528 33 S 7.375486 5.123216 3.438765 34 S 7.139639 14.698671 3.422014 35 Au 9.511432 8.418387 9.337792 36 S 9.597871 7.060637 11.358776 37 Au 10.978886 8.675986 4.642256 38 S 11.313740 7.335693 2.639408 39 Au 7.101113 13.513374 8.272336 40 Au 5.514839 9.311481 5.706586 41 S 3.818850 7.895191 4.712782 42 S 6.760031 15.673800 9.346348 43 Au 5.676390 6.356654 9.845983 44 Au 5.598762 6.510455 4.075648 45 Au 9.007926 15.497599 9.974341 46 Au 9.221580 15.550615 4.070754 47 Au 15.248985 8.098464 9.941294 48 Au 15.231785 7.962212 4.103826 49 Au 10.998703 5.295888 3.782873 50 S 10.727622 3.143843 4.721728 51 Au 11.081002 3.398888 7.025445 52 Au 10.518692 5.191647 10.257239 53 S 11.464070 3.233921 9.334722 54 Au 13.592419 13.220971 3.775391 55 S 15.568078 14.068280 4.753586 56 Au 15.164420 14.209699 7.061631 57 Au 13.850003 12.852222 10.297243 58 S 15.083868 14.638180 9.371623 59 Au 5.470853 11.505962 3.725135 60 S 3.741940 12.820779 4.649731 61 Au 3.788305 12.398177 6.963881 62 Au 5.567323 11.889742 10.217916 63 S 3.416405 12.098436 9.264400 64 Au 10.008433 9.989076 6.988900 65 C 3.181374 8.597749 3.137673 66 C 6.886764 3.389681 3.798131 67 C 2.845466 8.170823 9.920530 68 C 7.213699 3.585358 10.856029 69 C 2.780273 13.732086 9.806994 70 C 2.162898 12.043397 4.126402 71 C 8.082682 11.454482 1.683729 72 C 7.515054 10.145382 12.278162 73 C 5.826799 15.526366 10.924940 74 C 11.989971 17.018620 10.216493 75 C 12.232841 16.633806 3.176034 76 C 5.905829 16.020176 3.745428 77 C 12.245783 10.989217 1.697246 78 C 15.681524 15.828419 4.249856 79 C 16.820325 14.421276 9.922094 80 C 11.334576 12.019220 12.285215 81 C 16.915866 10.827698 10.877389 82 C 15.040572 4.741926 10.242904 83 C 14.652049 4.846121 3.128237 84 C 17.322202 10.582893 3.893001 85 C 9.744623 7.558745 1.717607 86 C 12.187894 2.167982 4.184562 87 C 10.353686 1.854135 9.823883 88 C 11.015848 7.769997 12.280954 89 H 2.963654 7.771880 2.450368 90 H 3.901883 9.288167 2.685910 91 H 2.254305 9.132302 3.374849 92 H 6.380230 3.310772 4.765260 93 H 7.805643 2.790439 3.804211 94 H 6.222993 3.057264 2.990646 95 H 2.341228 7.541701 10.665475 96 H 2.766595 7.720733 8.924970 97 H 2.404194 9.175169 9.916095 98 H 7.515996 2.550342 10.653472 99 H 6.347911 3.583289 11.529181 100 H 8.046330 4.137688 11.307926 101 H 2.760229 13.739962 10.903729 102 H 1.762676 13.843229 9.411635 103 H 3.415376 14.541826 9.435450 104 H 2.055634 11.044233 4.558915 105 H 2.157452 11.984562 3.031344 106 H 1.344342 12.687957 4.470600 107 H 7.445805 11.901948 0.910307 108 H 8.919560 10.923090 1.213580 109 H 8.472241 12.235189 2.343413 110 H 8.510352 9.935143 12.689322 111 H 7.206838 9.315750 11.634453 112 H 6.795246 10.272988 13.096196 113 H 5.924532 14.524166 11.358303 114 H 4.774687 15.733254 10.697433 115 H 6.202403 16.284447 11.623039 116 H 11.620663 17.423375 9.268324 117 H 13.078966 16.890790 10.171590 118 H 11.719597 17.686311 11.044945 119 H 11.619622 17.187678 2.454636 120 H 12.525623 15.662980 2.758596 121 H 13.128298 17.217787 3.420200 122 H 4.920797 15.538486 3.757283 123 H 5.963346 16.746680 2.924166 124 H 6.094101 16.512187 4.704439 125 H 12.882458 11.336051 0.872957 126 H 11.355888 10.492196 1.290912 127 H 12.797004 10.287843 2.331597 128 H 15.714976 15.871783 3.153828 129 H 16.612059 16.234705 4.668592 130 H 14.825541 16.398010 4.624304 131 H 17.401909 15.269762 9.540375 132 H 17.241579 13.483427 9.548468 133 H 16.830311 14.428138 11.018478 134 H 10.668533 11.261121 12.714660 135 H 10.761015 12.665244 11.614901 136 H 11.786134 12.615415 13.087109 137 H 17.671828 11.589069 10.650991 138 H 17.333274 10.101704 11.585041 139 H 16.022885 11.303561 11.299365 140 H 15.501406 4.793988 9.251460 141 H 14.381925 3.865673 10.300918 142 H 15.815701 4.683736 11.017961 143 H 14.666862 3.770893 3.341351 144 H 15.468525 5.090836 2.438523 145 H 13.687086 5.125506 2.692411 146 H 17.423290 11.675717 3.882684 147 H 17.953406 10.135115 3.114207 148 H 17.601904 10.188083 4.875081 149 H 9.708536 6.804471 0.922271 150 H 9.756443 8.564537 1.281193 151 H 8.873546 7.456927 2.371687 152 H 12.167869 2.108212 3.089618 153 H 12.092720 1.162965 4.614354 154 H 13.119073 2.631084 4.524720 155 H 10.337217 1.800625 10.919566 156 H 10.769918 0.927016 9.408864 157 H 9.344463 2.017304 9.434957 158 H 11.868114 7.959564 11.622155 159 H 11.300344 7.065532 13.072473 160 H 10.682523 8.716654 12.724223 ---------------------------------------------------------------------- Energy is -20.830850988 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.141 4.544 Dihedral: 7 39 9 40 -6.301 -5.496 Dihedral: 40 9 31 10 5.904 5.258 Dihedral: 10 31 23 28 -6.181 -5.341 Dihedral: 28 23 12 14 5.625 4.829 Dihedral: 14 12 6 13 -5.979 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 201 -18979.0132610 -0.0000519 0.001131 0.017539 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619515Ha -20.4371050Ha 1.44E-02 188.1m 1 Ef -18978.612744Ha -20.4303340Ha 1.12E-02 188.2m 2 Ef -18978.620351Ha -20.4379406Ha 2.48E-03 188.2m 3 Ef -18978.619656Ha -20.4372459Ha 1.22E-03 188.3m 4 Ef -18978.619543Ha -20.4371333Ha 8.31E-04 188.3m 5 Ef -18978.619506Ha -20.4370959Ha 5.80E-04 188.4m 6 Ef -18978.619501Ha -20.4370914Ha 9.10E-05 188.4m 7 Ef -18978.619522Ha -20.4371118Ha 3.75E-05 188.5m 8 Ef -18978.619526Ha -20.4371156Ha 1.87E-05 188.5m 9 Ef -18978.619527Ha -20.4371170Ha 1.04E-05 188.5m 10 Ef -18978.619529Ha -20.4371185Ha 4.02E-06 188.6m 11 Ef -18978.619530Ha -20.4371196Ha 1.44E-06 188.6m 12 Ef -18978.619530Ha -20.4371199Ha 8.21E-07 188.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16856Ha -4.587eV Energy of Lowest Unoccupied Molecular Orbital: -0.11568Ha -3.148eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.743893 21.106516 17.652541 0.000011 -0.000140 0.000076 df S 14.402977 22.166988 21.472953 -0.000099 -0.000355 0.000175 df Au 15.834886 18.592906 8.772310 -0.000671 -0.000312 -0.000119 df S 13.409545 19.302749 4.930279 0.000494 0.000188 0.000236 df Au 18.020495 24.292622 13.244398 -0.000246 0.000279 -0.000168 df Au 21.856088 26.638844 16.180685 0.001968 0.004281 0.001088 df Au 13.679864 25.343717 10.299092 -0.003156 0.003252 -0.000655 df Au 14.643882 15.426012 13.199178 -0.000090 -0.000574 0.000048 df Au 10.727570 17.644219 16.110099 -0.004145 0.000126 0.000178 df Au 15.992452 11.163046 10.270838 -0.001271 -0.003998 -0.000224 df Au 23.309096 22.520362 13.255371 0.000296 0.000009 0.000198 df Au 27.345681 20.367846 15.666007 -0.004350 -0.000510 0.000031 df Au 21.987556 26.915092 10.843809 -0.001738 -0.003739 -0.000741 df Au 27.070644 20.263049 10.351578 0.004233 0.001311 0.000072 df Au 13.554473 20.952692 13.191477 -0.000156 -0.000056 0.000366 df S 8.691009 15.793556 19.721747 0.000212 -0.000269 0.000461 df S 29.429058 19.274990 6.590438 0.000555 0.000320 -0.000291 df Au 24.042640 16.932179 13.277769 0.000304 -0.000319 0.000004 df Au 21.877190 19.587091 17.682018 -0.000111 0.000195 0.000002 df S 23.943354 21.044899 21.530289 -0.000001 0.000687 0.000293 df Au 20.202550 21.712810 8.782072 -0.000004 0.000256 -0.000263 df S 22.060208 23.534354 4.984937 -0.000370 -0.000198 -0.000605 df Au 24.074594 12.417559 16.187524 0.002583 -0.004083 0.000209 df S 21.316583 31.055296 8.949506 -0.000306 0.000103 0.000473 df S 21.295460 29.042138 19.976408 0.000073 -0.000043 -0.000042 df Au 19.816670 13.241390 13.217423 -0.000416 -0.000252 0.000489 df S 26.462897 11.751357 19.989277 0.000204 0.000533 -0.000002 df Au 24.314965 12.192839 10.867719 -0.002691 0.003218 -0.000231 df S 28.234396 10.815921 8.911141 -0.000240 0.000098 -0.000324 df S 31.221394 18.813910 17.585255 -0.000550 -0.000400 -0.000337 df Au 15.895676 10.834325 15.603534 0.001634 0.004590 -0.000111 df S 12.649720 8.182913 17.492767 -0.000051 -0.000387 -0.000046 df S 13.939190 9.675911 6.502264 -0.000124 -0.000055 -0.000121 df S 13.482842 27.776178 6.470829 -0.000316 -0.000055 0.000180 df Au 17.969873 15.906688 17.648791 0.000032 -0.000040 0.000105 df S 18.139609 13.343132 21.469026 0.000056 0.000174 -0.000038 df Au 20.747624 16.393375 8.775241 0.000274 0.000128 -0.000522 df S 21.377415 13.861985 4.989060 -0.000299 0.000016 -0.000743 df Au 13.418135 25.534950 15.633051 0.002838 -0.002768 0.000386 df Au 10.422324 17.596837 10.782467 0.003541 0.000194 -0.000498 df S 7.218133 14.921427 8.898092 -0.000127 0.000457 -0.000222 df S 12.777276 29.614885 17.666921 0.000018 -0.000017 0.000012 df Au 10.724112 12.019044 18.612294 0.000282 0.000304 0.000393 df Au 10.581537 12.300245 7.698893 0.000107 0.000047 -0.000028 df Au 17.025929 29.284284 18.849988 -0.000072 0.000022 0.000377 df Au 17.422350 29.382652 7.689234 0.000383 0.000197 -0.000240 df Au 28.814117 15.301375 18.789316 -0.000067 0.000071 -0.000049 df Au 28.784548 15.049549 7.752560 -0.000234 -0.000451 -0.000033 df Au 20.783311 10.005802 7.147131 -0.000345 0.000154 -0.000327 df S 20.276589 5.936736 8.922739 -0.000503 -0.000043 0.000519 df Au 20.940575 6.420708 13.276024 0.000214 -0.000361 -0.000136 df Au 19.878108 9.810242 19.386266 -0.000261 0.000043 0.000290 df S 21.662518 6.106792 17.639973 -0.000020 -0.000265 -0.000443 df Au 25.689519 24.985268 7.134579 0.000363 0.000011 0.000040 df S 29.422061 26.591902 8.983536 -0.000021 0.000165 -0.000052 df Au 28.657808 26.857369 13.347512 -0.000111 -0.000011 -0.000357 df Au 26.172443 24.289305 19.459169 -0.000136 -0.000069 0.000621 df S 28.508602 27.663326 17.712963 -0.000015 -0.000073 0.000341 df Au 10.336526 21.743848 7.036285 0.000057 0.000413 -0.000483 df S 7.067229 24.226398 8.783889 0.000048 -0.000150 -0.000677 df Au 7.159451 23.433150 13.157712 0.000209 0.000018 0.000252 df Au 10.519319 22.469690 19.310631 -0.000084 -0.000021 0.000154 df S 6.455369 22.868904 17.505651 -0.000295 0.000317 0.000375 df Au 18.912517 18.875925 13.208705 0.000034 -0.000241 -0.000260 df C 6.018718 16.245856 5.919943 0.000257 -0.000227 0.000751 df C 13.014576 6.401923 7.190006 0.000089 -0.000112 0.000007 df C 5.374314 15.441563 18.735310 -0.000088 -0.000139 -0.000217 df C 13.629071 6.785149 20.525833 0.000513 -0.000260 0.000132 df C 5.260089 25.958176 18.531849 0.000007 -0.000454 0.000066 df C 4.085854 22.747873 7.798868 -0.000004 0.000328 -0.000056 df C 15.275299 21.644264 3.180977 -0.000432 -0.000180 0.000247 df C 14.200927 19.169150 23.202378 0.000045 0.000012 -0.000321 df C 11.018255 29.336240 20.654745 -0.000401 -0.000187 0.000059 df C 22.659732 32.160157 19.298086 -0.000425 -0.000442 -0.000045 df C 23.109696 31.431032 5.990994 0.000182 0.000057 0.000113 df C 11.159543 30.276689 7.089671 0.000492 -0.000086 -0.000270 df C 23.145226 20.764974 3.204072 -0.000135 -0.000112 0.000308 df C 29.628548 29.921217 8.032192 0.000121 -0.000431 -0.000120 df C 31.791948 27.242964 18.747984 -0.000295 0.000272 -0.000037 df C 21.416403 22.712385 23.214990 0.000671 -0.000215 -0.000518 df C 31.959070 20.455945 20.566910 0.000327 0.000620 0.000519 df C 28.422990 8.958900 19.348173 -0.000368 0.000565 0.000363 df C 27.686136 9.167427 5.900925 0.000079 0.000121 -0.000132 df C 32.734929 20.001642 7.365254 -0.000214 -0.000157 -0.000070 df C 18.413062 14.285365 3.248742 0.000635 -0.000057 0.000662 df C 23.042418 4.100659 7.908910 0.000052 -0.000019 -0.000019 df C 19.557248 3.505092 18.561970 0.000327 0.000324 0.000126 df C 20.821318 14.683943 23.208141 -0.000038 -0.000116 -0.000321 df H 5.606924 14.683910 4.620669 0.000152 -0.000021 -0.000090 df H 7.380874 17.549549 5.062780 -0.000360 0.000265 -0.000237 df H 4.266163 17.259119 6.363687 0.000090 0.000200 0.000284 df H 12.055653 6.258296 9.017331 0.000128 0.000131 -0.000275 df H 14.751789 5.270458 7.206456 0.000100 0.000021 -0.000075 df H 11.761582 5.768402 5.664712 0.000265 0.000084 -0.000271 df H 4.417035 14.252983 20.140487 -0.000227 0.000115 0.000307 df H 5.233152 14.589372 16.853888 0.000036 -0.000113 -0.000209 df H 4.539764 17.339348 18.722989 0.000021 0.000109 0.000079 df H 14.198675 4.828301 20.144773 -0.000168 -0.000196 -0.000167 df H 11.990577 6.785750 21.795719 -0.000418 0.000094 -0.000222 df H 15.203261 7.830052 21.377553 0.000453 -0.000068 0.000309 df H 5.221371 25.971807 20.604632 0.000290 0.000016 0.000241 df H 3.337665 26.173661 17.784283 -0.000246 0.000071 -0.000064 df H 6.464695 27.485899 17.830650 0.000338 0.000206 0.000111 df H 3.890691 20.859534 8.617913 -0.000113 0.000102 -0.000019 df H 4.073827 22.635657 5.729454 0.000035 -0.000325 0.000127 df H 2.536114 23.960984 8.450669 0.000007 -0.000058 -0.000058 df H 14.071351 22.486210 1.717487 0.000071 0.000121 -0.000244 df H 16.858934 20.638855 2.297269 0.000125 0.000023 0.000129 df H 16.008134 23.121469 4.428040 0.000072 0.000007 0.000054 df H 16.082118 18.772756 23.977473 -0.000119 -0.000157 -0.000015 df H 13.616960 17.603281 21.985188 0.000065 -0.000158 0.000380 df H 12.841768 19.411248 24.748010 0.000272 0.000061 -0.000329 df H 11.207587 27.442166 21.473265 -0.000166 -0.000396 0.000082 df H 9.029434 29.726950 20.228329 0.000330 0.000139 -0.000326 df H 11.731726 30.770436 21.970139 -0.000061 0.000106 -0.000065 df H 21.964086 32.922227 17.504239 -0.000156 0.000111 0.000089 df H 24.717780 31.920386 19.214916 -0.000105 -0.000008 -0.000082 df H 22.148423 33.424829 20.860926 0.000091 -0.000145 0.000201 df H 21.945968 32.474457 4.628471 -0.000131 -0.000026 -0.000451 df H 23.663696 29.595614 5.203760 0.000167 -0.000214 -0.000118 df H 24.801075 32.536245 6.451741 -0.000025 -0.000298 0.000608 df H 9.296335 29.369882 7.115939 0.000460 -0.000277 0.000144 df H 11.265352 31.652768 5.539730 -0.000266 0.000248 -0.000437 df H 11.519008 31.203813 8.903021 0.000266 -0.000311 -0.000029 df H 24.352604 21.418555 1.650302 -0.000196 -0.000050 -0.000335 df H 21.463978 19.829927 2.433406 0.000120 0.000023 -0.000127 df H 24.181172 19.439228 4.405687 -0.000116 0.000182 0.000233 df H 29.690504 30.001462 5.961457 0.000052 0.000231 -0.000134 df H 31.385815 30.692828 8.821333 0.000248 0.000133 -0.000032 df H 28.008186 30.991241 8.743085 -0.000285 0.000028 -0.000010 df H 32.896457 28.842108 18.026097 0.000097 -0.000193 0.000386 df H 32.579558 25.466800 18.041899 0.000206 0.000054 0.000334 df H 31.814376 27.257290 20.819557 0.000143 0.000044 -0.000324 df H 20.157423 21.278314 24.027023 -0.000247 -0.000083 0.000021 df H 20.331618 23.937090 21.950325 -0.000071 0.000275 -0.000353 df H 22.271067 23.837808 24.731632 -0.000242 0.000002 0.000048 df H 33.384092 21.898443 20.140777 -0.000001 0.000082 0.000089 df H 32.750981 19.080975 21.899352 -0.000019 -0.000015 -0.000046 df H 30.270303 21.350266 21.366835 0.000059 0.000292 -0.000257 df H 29.292344 9.062512 17.472880 -0.000186 0.000024 -0.000160 df H 27.177793 7.302106 19.455565 -0.000063 -0.000483 0.000148 df H 29.889567 8.846642 20.811998 0.000369 -0.000277 0.000228 df H 27.709748 7.133797 6.299013 0.000159 0.000382 0.000136 df H 29.231693 9.630352 4.598776 -0.000007 0.000027 -0.000107 df H 25.863131 9.698574 5.076516 -0.000020 -0.000340 0.000530 df H 32.923431 22.066938 7.346477 -0.000171 0.000017 -0.000049 df H 33.933785 19.156025 5.898332 0.000187 -0.000039 -0.000177 df H 33.257600 19.256127 9.223100 0.000070 -0.000192 -0.000132 df H 18.346194 12.861962 1.742624 0.000320 -0.000198 0.000308 df H 18.434670 16.187938 2.425195 -0.000055 0.000367 0.000105 df H 16.765745 14.088415 4.484658 -0.000208 -0.000092 0.000250 df H 23.008282 3.985739 5.839825 -0.000156 -0.000348 0.000229 df H 22.867084 2.201167 8.721129 0.000209 0.000168 -0.000065 df H 24.799083 4.981139 8.553234 0.000177 -0.000073 -0.000090 df H 19.521257 3.402677 20.632877 0.000003 -0.000260 0.000279 df H 20.340132 1.749823 17.778745 -0.000015 -0.000417 -0.000152 df H 17.650851 3.817039 17.823647 -0.000188 0.000293 -0.000055 df H 22.429529 15.041641 21.960432 -0.000206 0.000074 -0.000322 df H 21.361668 13.355332 24.705034 -0.000173 -0.000021 -0.000031 df H 20.190992 16.471721 24.046382 0.000204 -0.000105 -0.000009 df binding energy -20.8309043Ha -566.83799eV -13071.851kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.3364767Ha Electrostatic = -0.7525259Ha Exchange-correlation = 7.3459605Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3937845Ha ===================== Total DFT-D energy = -18979.0133144Ha Total Energy Binding E Time Iter Ef -18979.013314Ha -20.8309043Ha 188.9m 14 Df binding energy extrapolated to T=0K -20.8309043 Ha -566.83799 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 202 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.860487 11.169087 9.341323 2 S 7.621727 11.730265 11.362997 3 Au 8.379461 9.838942 4.642106 4 S 7.096026 10.214575 2.608991 5 Au 9.536035 12.855102 7.008634 6 Au 11.565744 14.096669 8.562450 7 Au 7.239072 13.411318 5.450045 8 Au 7.749208 8.163094 6.984704 9 Au 5.676786 9.336919 8.525097 10 Au 8.462841 5.907230 5.435093 11 Au 12.334642 11.917262 7.014440 12 Au 14.470711 10.778200 8.290094 13 Au 11.635314 14.242853 5.738297 14 Au 14.325168 10.722744 5.477819 15 Au 7.172718 11.087687 6.980629 16 S 4.599084 8.357590 10.436299 17 S 15.573187 10.199885 3.487510 18 Au 12.722817 8.960123 7.026293 19 Au 11.576911 10.365042 9.356921 20 S 12.670277 11.136481 11.393338 21 Au 10.690729 11.489924 4.647272 22 S 11.673759 12.453844 2.637915 23 Au 12.739726 6.571089 8.566069 24 S 11.280250 16.433755 4.735875 25 S 11.269072 15.368438 10.571060 26 Au 10.486530 7.007042 6.994359 27 S 14.003562 6.218550 10.577870 28 Au 12.866925 6.452172 5.750949 29 S 14.940999 5.723539 4.715573 30 S 16.521650 9.955893 9.305716 31 Au 8.411629 5.733278 8.257035 32 S 6.693944 4.330211 9.256774 33 S 7.376302 5.120271 3.440850 34 S 7.134813 14.698520 3.424215 35 Au 9.509247 8.417457 9.339338 36 S 9.599068 7.060882 11.360919 37 Au 10.979170 8.675001 4.643658 38 S 11.312441 7.335447 2.640097 39 Au 7.100571 13.512514 8.272654 40 Au 5.515256 9.311845 5.705836 41 S 3.819672 7.896079 4.708668 42 S 6.761443 15.671522 9.348932 43 Au 5.674956 6.360204 9.849202 44 Au 5.599508 6.509010 4.074079 45 Au 9.009733 15.496576 9.974984 46 Au 9.219511 15.548630 4.068967 47 Au 15.247774 8.097139 9.942878 48 Au 15.232127 7.963878 4.102478 49 Au 10.998055 5.294842 3.782099 50 S 10.729909 3.141585 4.721710 51 Au 11.081275 3.397692 7.025369 52 Au 10.519042 5.191356 10.258770 53 S 11.463311 3.231575 9.334672 54 Au 13.594308 13.221634 3.775457 55 S 15.569484 14.071828 4.753882 56 Au 15.165059 14.212308 7.063199 57 Au 13.849860 12.853347 10.297349 58 S 15.086102 14.638802 9.373296 59 Au 5.469854 11.506349 3.723442 60 S 3.739816 12.820058 4.648234 61 Au 3.788618 12.400289 6.962761 62 Au 5.566584 11.890448 10.218746 63 S 3.416034 12.101703 9.263592 64 Au 10.008073 9.988709 6.989746 65 C 3.184968 8.596937 3.132699 66 C 6.887017 3.387752 3.804787 67 C 2.843965 8.171323 9.914299 68 C 7.212194 3.590546 10.861803 69 C 2.783519 13.736475 9.806632 70 C 2.162141 12.037656 4.126983 71 C 8.083340 11.453651 1.683300 72 C 7.514807 10.143877 12.278170 73 C 5.830609 15.524070 10.930020 74 C 11.991014 17.018422 10.212107 75 C 12.229124 16.632586 3.170297 76 C 5.905376 16.021734 3.751692 77 C 12.247926 10.988351 1.695522 78 C 15.678753 15.833626 4.250453 79 C 16.823575 14.416356 9.921006 80 C 11.333072 12.018876 12.284843 81 C 16.912012 10.824820 10.883540 82 C 15.040798 4.740846 10.238612 83 C 14.650872 4.851193 3.122635 84 C 17.322578 10.584413 3.897525 85 C 9.743773 7.559490 1.719160 86 C 12.193522 2.169975 4.185215 87 C 10.349250 1.854815 9.822571 88 C 11.018167 7.770408 12.281220 89 H 2.967057 7.770391 2.445153 90 H 3.905790 9.286822 2.679108 91 H 2.257556 9.133133 3.367518 92 H 6.379577 3.311747 4.771766 93 H 7.806311 2.789006 3.813492 94 H 6.223961 3.052507 2.997637 95 H 2.337394 7.542354 10.657887 96 H 2.769265 7.720363 8.918693 97 H 2.402340 9.175588 9.907779 98 H 7.513615 2.555027 10.660155 99 H 6.345140 3.590864 11.533798 100 H 8.045219 4.143485 11.312514 101 H 2.763030 13.743689 10.903502 102 H 1.766216 13.850505 9.411037 103 H 3.420969 14.544912 9.435574 104 H 2.058865 11.038390 4.560403 105 H 2.155776 11.978274 3.031896 106 H 1.342054 12.679607 4.471901 107 H 7.446238 11.899190 0.908855 108 H 8.921364 10.921612 1.215662 109 H 8.471139 12.235354 2.343218 110 H 8.510290 9.934115 12.688332 111 H 7.205785 9.315255 11.634060 112 H 6.795571 10.271990 13.096083 113 H 5.930799 14.521769 11.363162 114 H 4.778171 15.730825 10.704371 115 H 6.208162 16.283014 11.626097 116 H 11.622894 17.421692 9.262844 117 H 13.080086 16.891541 10.168096 118 H 11.720440 17.687658 11.039127 119 H 11.613306 17.184742 2.449282 120 H 12.522289 15.661324 2.753711 121 H 13.124164 17.217440 3.414114 122 H 4.919409 15.541872 3.765593 123 H 5.961367 16.749923 2.931499 124 H 6.095597 16.512347 4.711276 125 H 12.886843 11.334211 0.873302 126 H 11.358248 10.493545 1.287703 127 H 12.796125 10.286797 2.331389 128 H 15.711538 15.876090 3.154667 129 H 16.608658 16.241945 4.668048 130 H 14.821294 16.399858 4.626641 131 H 17.408055 15.262586 9.539000 132 H 17.240359 13.476450 9.547362 133 H 16.835443 14.423937 11.017235 134 H 10.666849 11.259999 12.714553 135 H 10.759029 12.666963 11.615612 136 H 11.785341 12.614425 13.087416 137 H 17.666101 11.588157 10.658040 138 H 17.331073 10.097217 11.588638 139 H 16.018354 11.298074 11.306842 140 H 15.500841 4.795675 9.246250 141 H 14.381869 3.864108 10.295442 142 H 15.816878 4.681441 11.013235 143 H 14.663367 3.775043 3.333294 144 H 15.468746 5.096163 2.433567 145 H 13.686180 5.132264 2.686376 146 H 17.422329 11.677321 3.887588 147 H 17.956986 10.136932 3.121263 148 H 17.599164 10.189903 4.880654 149 H 9.708388 6.806257 0.922157 150 H 9.755207 8.566288 1.283358 151 H 8.872050 7.455268 2.373179 152 H 12.175458 2.109162 3.090302 153 H 12.100739 1.164807 4.615023 154 H 13.123110 2.635905 4.526176 155 H 10.330204 1.800619 10.918448 156 H 10.763534 0.925966 9.408107 157 H 9.340428 2.019890 9.431868 158 H 11.869196 7.959694 11.620960 159 H 11.304108 7.067338 13.073341 160 H 10.684613 8.716459 12.724797 ---------------------------------------------------------------------- Energy is -20.830904349 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.154 4.544 Dihedral: 7 39 9 40 -6.263 -5.496 Dihedral: 40 9 31 10 5.880 5.258 Dihedral: 10 31 23 28 -6.133 -5.341 Dihedral: 28 23 12 14 5.623 4.829 Dihedral: 14 12 6 13 -5.989 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 202 -18979.0133144 -0.0000534 0.000875 0.013189 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619495Ha -20.4370846Ha 1.44E-02 189.0m 1 Ef -18978.612787Ha -20.4303767Ha 1.12E-02 189.1m 2 Ef -18978.620367Ha -20.4379570Ha 2.48E-03 189.1m 3 Ef -18978.619675Ha -20.4372654Ha 1.21E-03 189.2m 4 Ef -18978.619565Ha -20.4371551Ha 8.14E-04 189.2m 5 Ef -18978.619531Ha -20.4371211Ha 5.74E-04 189.3m 6 Ef -18978.619529Ha -20.4371191Ha 9.10E-05 189.3m 7 Ef -18978.619550Ha -20.4371399Ha 3.75E-05 189.3m 8 Ef -18978.619554Ha -20.4371438Ha 1.87E-05 189.4m 9 Ef -18978.619555Ha -20.4371451Ha 1.04E-05 189.4m 10 Ef -18978.619557Ha -20.4371465Ha 4.58E-06 189.5m 11 Ef -18978.619557Ha -20.4371474Ha 2.18E-06 189.5m 12 Ef -18978.619558Ha -20.4371479Ha 9.68E-07 189.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16865Ha -4.589eV Energy of Lowest Unoccupied Molecular Orbital: -0.11568Ha -3.148eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.743806 21.101980 17.654968 0.000034 -0.000315 0.000107 df S 14.402043 22.170058 21.472054 -0.000064 -0.000129 0.000025 df Au 15.835499 18.591499 8.771089 -0.000559 -0.000308 -0.000111 df S 13.405764 19.300321 4.929776 0.000203 0.000157 0.000217 df Au 18.018639 24.291239 13.242941 -0.000256 0.000294 -0.000168 df Au 21.859066 26.635129 16.174585 0.002080 0.004004 0.000601 df Au 13.674496 25.338141 10.300855 -0.003211 0.003126 -0.000469 df Au 14.643661 15.425357 13.197871 -0.000125 -0.000536 0.000008 df Au 10.726973 17.642194 16.109534 -0.004162 0.000104 0.000109 df Au 15.995538 11.163231 10.269767 -0.001315 -0.004063 -0.000436 df Au 23.306081 22.517144 13.254386 0.000163 0.000183 0.000262 df Au 27.347518 20.370655 15.662313 -0.004285 -0.000491 0.000066 df Au 21.987217 26.911288 10.842922 -0.001742 -0.003887 -0.000488 df Au 27.065229 20.265979 10.345381 0.004248 0.001363 -0.000064 df Au 13.556674 20.950390 13.193524 -0.000124 -0.000014 0.000362 df S 8.688255 15.798524 19.723775 -0.000010 -0.000172 0.000416 df S 29.426742 19.272144 6.587662 0.000332 0.000226 -0.000265 df Au 24.042455 16.931856 13.277364 0.000164 -0.000424 -0.000029 df Au 21.876149 19.583599 17.681991 -0.000188 0.000161 -0.000091 df S 23.945624 21.044023 21.527607 0.000332 0.000675 0.000190 df Au 20.202845 21.707616 8.778610 -0.000034 0.000078 -0.000291 df S 22.064051 23.534987 4.985232 -0.000361 -0.000172 -0.000505 df Au 24.077693 12.418568 16.186197 0.002584 -0.004095 0.000076 df S 21.314857 31.051940 8.947801 -0.000235 0.000113 0.000595 df S 21.297244 29.039634 19.973135 0.000180 0.000030 0.000143 df Au 19.817202 13.239465 13.219723 -0.000255 -0.000342 0.000397 df S 26.462392 11.752239 19.991984 0.000027 0.000792 0.000292 df Au 24.309913 12.193639 10.865104 -0.002986 0.003348 -0.000170 df S 28.232369 10.813839 8.910624 -0.000154 -0.000155 -0.000397 df S 31.220335 18.815991 17.585947 -0.000396 -0.000172 -0.000367 df Au 15.895962 10.835856 15.605649 0.001722 0.004662 -0.000101 df S 12.647065 8.187626 17.495682 -0.000066 -0.000493 0.000047 df S 13.940445 9.675955 6.505082 0.000040 0.000028 0.000031 df S 13.478314 27.773953 6.473423 -0.000528 -0.000003 0.000157 df Au 17.965748 15.904565 17.652123 -0.000062 0.000030 0.000184 df S 18.138302 13.342457 21.473122 -0.000010 0.000338 -0.000024 df Au 20.747731 16.391716 8.779000 0.000290 0.000174 -0.000440 df S 21.377780 13.862510 4.992046 -0.000331 0.000029 -0.000606 df Au 13.417134 25.533474 15.632647 0.002836 -0.002738 0.000328 df Au 10.423378 17.598720 10.782775 0.003709 0.000302 -0.000341 df S 7.217898 14.922841 8.895026 -0.000300 0.000416 -0.000256 df S 12.778678 29.612595 17.666008 0.000173 -0.000093 -0.000110 df Au 10.722370 12.023423 18.617913 0.000234 0.000289 0.000468 df Au 10.581324 12.300448 7.696458 0.000115 -0.000044 -0.000103 df Au 17.026769 29.282758 18.848713 -0.000226 0.000069 0.000392 df Au 17.420049 29.378509 7.687748 0.000319 0.000221 -0.000323 df Au 28.813932 15.301125 18.790596 -0.000086 -0.000088 0.000043 df Au 28.784564 15.048862 7.751812 -0.000131 -0.000173 -0.000139 df Au 20.782424 10.004081 7.145239 -0.000316 0.000209 -0.000379 df S 20.278672 5.933696 8.921366 -0.000379 -0.000252 0.000617 df Au 20.940561 6.420735 13.274938 0.000157 -0.000332 -0.000120 df Au 19.878886 9.810488 19.388391 -0.000298 0.000119 0.000364 df S 21.663809 6.105725 17.638814 0.000026 -0.000656 -0.000498 df Au 25.693730 24.986672 7.135039 0.000307 0.000006 0.000013 df S 29.426560 26.595771 8.985168 0.000127 -0.000077 -0.000215 df Au 28.658727 26.862182 13.351413 -0.000163 0.000035 0.000038 df Au 26.171817 24.291041 19.458488 -0.000144 -0.000094 0.000603 df S 28.509687 27.665765 17.715733 -0.000244 -0.000090 0.000230 df Au 10.334305 21.744073 7.033654 0.000106 0.000349 -0.000541 df S 7.064030 24.227003 8.781250 0.000021 -0.000101 -0.000445 df Au 7.158758 23.436656 13.153803 0.000238 0.000057 0.000091 df Au 10.517590 22.471025 19.310987 -0.000058 0.000017 0.000235 df S 6.454786 22.871252 17.501659 -0.000382 0.000369 0.000302 df Au 18.912124 18.875291 13.210980 0.000098 -0.000138 -0.000160 df C 6.019725 16.244908 5.916077 0.000445 -0.000339 0.001029 df C 13.013765 6.403629 7.198037 0.000088 -0.000017 -0.000038 df C 5.375368 15.441988 18.731164 0.000022 -0.000174 -0.000164 df C 13.624825 6.789651 20.528606 0.000406 -0.000292 0.000354 df C 5.260548 25.959389 18.531964 0.000035 -0.000227 -0.000012 df C 4.084627 22.743042 7.796872 -0.000173 0.000069 -0.000046 df C 15.276376 21.638403 3.177826 -0.000124 -0.000026 0.000010 df C 14.201825 19.172341 23.205998 0.000077 -0.000509 -0.000016 df C 11.021977 29.336670 20.656670 -0.000485 -0.000182 0.000354 df C 22.659713 32.157879 19.293596 -0.000442 -0.000391 -0.000006 df C 23.103642 31.432751 5.986177 0.000209 0.000172 -0.000270 df C 11.161935 30.277558 7.097735 0.000729 -0.000266 -0.000316 df C 23.147070 20.767172 3.198470 0.000013 -0.000409 -0.000256 df C 29.630203 29.927226 8.032362 0.000122 0.000391 -0.000157 df C 31.794831 27.238977 18.747386 0.000035 0.000127 -0.000094 df C 21.416821 22.706074 23.218984 0.000477 -0.000282 -0.000505 df C 31.957097 20.451214 20.570896 0.000233 0.000497 0.000599 df C 28.424361 8.960230 19.342774 -0.000225 0.000381 0.000257 df C 27.686470 9.170135 5.898572 0.000156 0.000321 0.000201 df C 32.731331 20.001759 7.368967 -0.000024 -0.000146 -0.000109 df C 18.415802 14.289234 3.248173 0.000689 0.000012 0.000749 df C 23.046801 4.102473 7.908069 0.000085 0.000108 0.000036 df C 19.557438 3.506553 18.560511 0.000329 0.000556 -0.000022 df C 20.819303 14.684070 23.212909 0.000138 -0.000014 -0.000222 df H 5.602440 14.681372 4.619683 0.000117 -0.000105 -0.000192 df H 7.383136 17.543960 5.052630 -0.000347 0.000379 -0.000400 df H 4.269523 17.264021 6.358149 -0.000053 0.000305 0.000271 df H 12.055091 6.263416 9.025898 0.000086 0.000110 -0.000258 df H 14.750968 5.272222 7.216296 0.000120 0.000075 -0.000073 df H 11.759749 5.766461 5.674942 0.000213 -0.000012 -0.000247 df H 4.415654 14.250906 20.132059 -0.000194 0.000123 0.000148 df H 5.239217 14.591091 16.849246 0.000039 -0.000090 -0.000068 df H 4.540101 17.339030 18.718403 0.000184 0.000033 0.000095 df H 14.197751 4.834365 20.146449 -0.000161 -0.000068 -0.000200 df H 11.984244 6.788800 21.794852 -0.000334 0.000166 -0.000420 df H 15.196824 7.835851 21.381852 0.000402 -0.000131 0.000209 df H 5.218668 25.967899 20.604628 0.000261 -0.000031 0.000218 df H 3.339832 26.178064 17.782525 -0.000049 0.000061 0.000017 df H 6.467030 27.486555 17.835277 0.000174 -0.000007 0.000160 df H 3.895428 20.853782 8.613240 -0.000077 0.000330 -0.000078 df H 4.070739 22.635238 5.727341 0.000038 -0.000278 0.000137 df H 2.533392 23.951385 8.452774 0.000135 -0.000134 -0.000080 df H 14.071143 22.475207 1.712501 -0.000099 0.000053 -0.000151 df H 16.860921 20.629703 2.299377 0.000189 -0.000074 0.000148 df H 16.006074 23.118530 4.423625 0.000074 0.000056 0.000142 df H 16.083823 18.779381 23.979017 -0.000271 -0.000044 -0.000117 df H 13.617404 17.606729 21.989669 0.000097 0.000019 0.000435 df H 12.843658 19.416953 24.751342 0.000368 0.000088 -0.000482 df H 11.217747 27.445152 21.478882 -0.000135 -0.000334 0.000021 df H 9.031708 29.721897 20.232008 0.000299 0.000148 -0.000315 df H 11.735108 30.775662 21.966140 -0.000054 0.000030 -0.000219 df H 21.970337 32.916339 17.496295 -0.000043 0.000095 0.000202 df H 24.717454 31.919259 19.216636 -0.000361 0.000025 -0.000070 df H 22.144010 33.425815 20.851603 0.000182 -0.000201 0.000040 df H 21.937369 32.477914 4.627732 -0.000138 -0.000115 -0.000387 df H 23.655141 29.598106 5.196794 0.000111 -0.000087 0.000003 df H 24.796311 32.535597 6.447471 -0.000026 -0.000351 0.000677 df H 9.297087 29.374912 7.122926 0.000588 -0.000227 0.000170 df H 11.268657 31.658116 5.551997 -0.000318 0.000282 -0.000329 df H 11.521820 31.201093 8.912671 0.000171 -0.000282 -0.000127 df H 24.358068 21.420119 1.648789 -0.000360 -0.000197 -0.000060 df H 21.464960 19.837046 2.426059 0.000317 0.000147 0.000041 df H 24.177599 19.439690 4.401337 -0.000301 0.000455 0.000151 df H 29.692703 30.003047 5.962188 0.000146 0.000067 0.000068 df H 31.386264 30.700076 8.820015 -0.000046 0.000007 -0.000210 df H 28.009000 30.993191 8.744152 -0.000004 -0.000222 -0.000020 df H 32.902662 28.834018 18.022090 0.000087 -0.000231 0.000471 df H 32.575244 25.459268 18.043741 0.000111 0.000154 0.000372 df H 31.819057 27.258194 20.818790 0.000135 0.000110 -0.000374 df H 20.161161 21.268621 24.032187 -0.000409 -0.000294 0.000174 df H 20.328910 23.933613 21.958480 -0.000185 0.000507 -0.000457 df H 22.275140 23.830137 24.735353 -0.000098 0.000121 0.000143 df H 33.374424 21.901096 20.144773 -0.000079 0.000054 0.000017 df H 32.758597 19.075207 21.896227 -0.000032 0.000014 -0.000076 df H 30.268147 21.337077 21.379275 0.000176 0.000292 -0.000229 df H 29.293732 9.069724 17.467079 -0.000069 0.000051 -0.000376 df H 27.177991 7.303689 19.446978 -0.000224 -0.000545 0.000177 df H 29.890640 8.846389 20.807155 0.000421 -0.000204 0.000336 df H 27.700565 7.135527 6.294233 0.000044 0.000243 0.000148 df H 29.237666 9.628613 4.600485 0.000156 0.000103 -0.000245 df H 25.867521 9.706976 5.067722 -0.000158 -0.000391 0.000406 df H 32.916339 22.066903 7.347471 -0.000258 -0.000115 -0.000027 df H 33.935822 19.154847 5.907912 0.000199 0.000000 -0.000039 df H 33.249133 19.260357 9.229480 0.000074 -0.000172 -0.000238 df H 18.350137 12.866866 1.740350 0.000304 -0.000288 0.000178 df H 18.440492 16.192506 2.424904 0.000017 0.000527 -0.000049 df H 16.767003 14.090999 4.482697 -0.000307 -0.000191 0.000394 df H 23.016504 3.987757 5.838803 -0.000060 -0.000388 0.000197 df H 22.872211 2.202654 8.719264 0.000139 0.000233 -0.000080 df H 24.801224 4.984831 8.554343 0.000011 -0.000100 -0.000180 df H 19.517302 3.405579 20.631606 -0.000048 -0.000273 0.000335 df H 20.341668 1.750411 17.780501 -0.000000 -0.000396 -0.000173 df H 17.652241 3.816726 17.819394 -0.000049 0.000239 0.000016 df H 22.427291 15.040533 21.965621 -0.000379 -0.000017 -0.000214 df H 21.359577 13.358337 24.711676 -0.000178 0.000189 -0.000102 df H 20.187405 16.471078 24.049618 0.000224 -0.000391 -0.000069 df binding energy -20.8309603Ha -566.83951eV -13071.886kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.3474187Ha Electrostatic = -0.7416844Ha Exchange-correlation = 7.3460328Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3938123Ha ===================== Total DFT-D energy = -18979.0133703Ha Total Energy Binding E Time Iter Ef -18979.013370Ha -20.8309603Ha 189.8m 14 Df binding energy extrapolated to T=0K -20.8309603 Ha -566.83951 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 203 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.860441 11.166687 9.342607 2 S 7.621233 11.731890 11.362522 3 Au 8.379785 9.838198 4.641461 4 S 7.094025 10.213290 2.608725 5 Au 9.535053 12.854370 7.007862 6 Au 11.567319 14.094703 8.559222 7 Au 7.236232 13.408367 5.450978 8 Au 7.749092 8.162748 6.984013 9 Au 5.676470 9.335847 8.524798 10 Au 8.464474 5.907328 5.434527 11 Au 12.333047 11.915559 7.013919 12 Au 14.471683 10.779687 8.288139 13 Au 11.635134 14.240840 5.737827 14 Au 14.322302 10.724294 5.474540 15 Au 7.173883 11.086469 6.981712 16 S 4.597626 8.360219 10.437372 17 S 15.571961 10.198379 3.486041 18 Au 12.722719 8.959952 7.026079 19 Au 11.576359 10.363194 9.356907 20 S 12.671478 11.136017 11.391919 21 Au 10.690885 11.487175 4.645440 22 S 11.675793 12.454179 2.638071 23 Au 12.741366 6.571623 8.565367 24 S 11.279337 16.431979 4.734973 25 S 11.270016 15.367113 10.569328 26 Au 10.486812 7.006023 6.995576 27 S 14.003295 6.219017 10.579302 28 Au 12.864252 6.452596 5.749566 29 S 14.939926 5.722437 4.715299 30 S 16.521090 9.956994 9.306082 31 Au 8.411781 5.734088 8.258154 32 S 6.692538 4.332705 9.258316 33 S 7.376966 5.120295 3.442341 34 S 7.132417 14.697343 3.425588 35 Au 9.507065 8.416333 9.341101 36 S 9.598376 7.060524 11.363087 37 Au 10.979226 8.674122 4.645647 38 S 11.312634 7.335724 2.641677 39 Au 7.100041 13.511732 8.272441 40 Au 5.515814 9.312842 5.705999 41 S 3.819547 7.896827 4.707045 42 S 6.762185 15.670310 9.348449 43 Au 5.674034 6.362522 9.852175 44 Au 5.599395 6.509117 4.072790 45 Au 9.010178 15.495768 9.974309 46 Au 9.218293 15.546438 4.068181 47 Au 15.247676 8.097007 9.943555 48 Au 15.232135 7.963515 4.102082 49 Au 10.997585 5.293931 3.781098 50 S 10.731011 3.139976 4.720984 51 Au 11.081267 3.397707 7.024795 52 Au 10.519453 5.191486 10.259895 53 S 11.463994 3.231011 9.334058 54 Au 13.596537 13.222377 3.775700 55 S 15.571865 14.073876 4.754746 56 Au 15.165545 14.214855 7.065264 57 Au 13.849529 12.854265 10.296989 58 S 15.086677 14.640092 9.374762 59 Au 5.468679 11.506468 3.722049 60 S 3.738123 12.820378 4.646837 61 Au 3.788252 12.402144 6.960693 62 Au 5.565669 11.891154 10.218934 63 S 3.415726 12.102945 9.261479 64 Au 10.007865 9.988374 6.990950 65 C 3.185501 8.596435 3.130653 66 C 6.886588 3.388655 3.809037 67 C 2.844522 8.171548 9.912105 68 C 7.209947 3.592928 10.863271 69 C 2.783762 13.737117 9.806693 70 C 2.161492 12.035100 4.125927 71 C 8.083910 11.450550 1.681633 72 C 7.515282 10.145566 12.280085 73 C 5.832579 15.524297 10.931039 74 C 11.991004 17.017217 10.209732 75 C 12.225921 16.633496 3.167749 76 C 5.906641 16.022194 3.755960 77 C 12.248902 10.989514 1.692558 78 C 15.679628 15.836806 4.250543 79 C 16.825100 14.414246 9.920690 80 C 11.333293 12.015537 12.286957 81 C 16.910968 10.822316 10.885649 82 C 15.041524 4.741549 10.235755 83 C 14.651049 4.852627 3.121390 84 C 17.320674 10.584475 3.899489 85 C 9.745223 7.561537 1.718859 86 C 12.195842 2.170935 4.184770 87 C 10.349351 1.855588 9.821799 88 C 11.017101 7.770475 12.283743 89 H 2.964683 7.769047 2.444631 90 H 3.906987 9.283864 2.673736 91 H 2.259334 9.135726 3.364587 92 H 6.379279 3.314457 4.776299 93 H 7.805876 2.789940 3.818699 94 H 6.222991 3.051480 3.003050 95 H 2.336663 7.541255 10.653427 96 H 2.772474 7.721273 8.916237 97 H 2.402518 9.175420 9.905352 98 H 7.513127 2.558236 10.661042 99 H 6.341789 3.592478 11.533339 100 H 8.041813 4.146554 11.314789 101 H 2.761600 13.741621 10.903500 102 H 1.767363 13.852835 9.410107 103 H 3.422205 14.545259 9.438022 104 H 2.061372 11.035346 4.557931 105 H 2.154142 11.978052 3.030778 106 H 1.340613 12.674527 4.473015 107 H 7.446128 11.893367 0.906217 108 H 8.922415 10.916769 1.216778 109 H 8.470049 12.233799 2.340882 110 H 8.511193 9.937620 12.689149 111 H 7.206020 9.317080 11.636432 112 H 6.796571 10.275009 13.097846 113 H 5.936176 14.523349 11.366135 114 H 4.779374 15.728151 10.706318 115 H 6.209952 16.285779 11.623981 116 H 11.626202 17.418576 9.258641 117 H 13.079913 16.890944 10.169006 118 H 11.718105 17.688179 11.034193 119 H 11.608756 17.186572 2.448890 120 H 12.517761 15.662643 2.750025 121 H 13.121642 17.217097 3.411855 122 H 4.919806 15.544534 3.769290 123 H 5.963117 16.752753 2.937990 124 H 6.097084 16.510907 4.716382 125 H 12.889735 11.335039 0.872502 126 H 11.358768 10.497313 1.283815 127 H 12.794234 10.287041 2.329087 128 H 15.712702 15.876929 3.155054 129 H 16.608895 16.245781 4.667351 130 H 14.821725 16.400891 4.627206 131 H 17.411339 15.258305 9.536879 132 H 17.238077 13.472464 9.548337 133 H 16.837920 14.424415 11.016829 134 H 10.668827 11.254870 12.717286 135 H 10.757596 12.665123 11.619927 136 H 11.787496 12.610365 13.089385 137 H 17.660985 11.589561 10.660155 138 H 17.335103 10.094165 11.586984 139 H 16.017214 11.291095 11.313425 140 H 15.501575 4.799491 9.243180 141 H 14.381973 3.864946 10.290897 142 H 15.817445 4.681308 11.010672 143 H 14.658508 3.775958 3.330764 144 H 15.471907 5.095243 2.434472 145 H 13.688503 5.136711 2.681723 146 H 17.418577 11.677302 3.888114 147 H 17.958063 10.136308 3.126332 148 H 17.594683 10.192142 4.884030 149 H 9.710474 6.808852 0.920953 150 H 9.758288 8.568705 1.283204 151 H 8.872716 7.456635 2.372141 152 H 12.179810 2.110230 3.089761 153 H 12.103453 1.165594 4.614036 154 H 13.124243 2.637859 4.526764 155 H 10.328112 1.802155 10.917775 156 H 10.764347 0.926278 9.409036 157 H 9.341163 2.019724 9.429617 158 H 11.868011 7.959107 11.623706 159 H 11.303001 7.068928 13.076856 160 H 10.682715 8.716119 12.726510 ---------------------------------------------------------------------- Energy is -20.830960284 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.199 4.544 Dihedral: 7 39 9 40 -6.231 -5.496 Dihedral: 40 9 31 10 5.855 5.258 Dihedral: 10 31 23 28 -6.096 -5.341 Dihedral: 28 23 12 14 5.614 4.829 Dihedral: 14 12 6 13 -6.021 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 203 -18979.0133703 -0.0000559 0.001029 0.017766 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619565Ha -20.4371551Ha 1.44E-02 189.9m 1 Ef -18978.612833Ha -20.4304231Ha 1.12E-02 190.0m 2 Ef -18978.620423Ha -20.4380134Ha 2.47E-03 190.0m 3 Ef -18978.619745Ha -20.4373347Ha 1.22E-03 190.1m 4 Ef -18978.619632Ha -20.4372219Ha 8.26E-04 190.1m 5 Ef -18978.619596Ha -20.4371857Ha 5.76E-04 190.1m 6 Ef -18978.619591Ha -20.4371814Ha 9.10E-05 190.2m 7 Ef -18978.619612Ha -20.4372018Ha 3.76E-05 190.2m 8 Ef -18978.619616Ha -20.4372057Ha 1.87E-05 190.3m 9 Ef -18978.619617Ha -20.4372070Ha 1.04E-05 190.3m 10 Ef -18978.619618Ha -20.4372083Ha 5.03E-06 190.4m 11 Ef -18978.619619Ha -20.4372091Ha 2.39E-06 190.4m 12 Ef -18978.619620Ha -20.4372097Ha 1.05E-06 190.5m 13 Ef -18978.619620Ha -20.4372099Ha 6.25E-07 190.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16873Ha -4.591eV Energy of Lowest Unoccupied Molecular Orbital: -0.11573Ha -3.149eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.742353 21.096441 17.656101 0.000067 -0.000479 0.000128 df S 14.400802 22.168755 21.471096 -0.000028 0.000116 -0.000164 df Au 15.836177 18.591539 8.770455 -0.000356 -0.000294 -0.000024 df S 13.402762 19.300050 4.928674 -0.000155 0.000062 0.000185 df Au 18.017583 24.288952 13.241812 -0.000212 0.000257 -0.000167 df Au 21.862017 26.631969 16.166246 0.002140 0.003621 -0.000002 df Au 13.670500 25.334392 10.304122 -0.003220 0.002896 -0.000148 df Au 14.643608 15.425490 13.196323 -0.000195 -0.000378 -0.000074 df Au 10.726233 17.639299 16.107836 -0.004146 0.000045 0.000059 df Au 15.997974 11.162861 10.270045 -0.001319 -0.004062 -0.000589 df Au 23.303808 22.514241 13.251826 -0.000046 0.000366 0.000278 df Au 27.349668 20.371927 15.659601 -0.004210 -0.000465 0.000092 df Au 21.986137 26.909195 10.841504 -0.001732 -0.004016 -0.000170 df Au 27.061718 20.266231 10.340173 0.004245 0.001357 -0.000216 df Au 13.557162 20.949833 13.194271 -0.000089 0.000077 0.000274 df S 8.679752 15.803686 19.721844 -0.000194 -0.000036 0.000365 df S 29.430362 19.274762 6.586101 -0.000091 -0.000012 -0.000240 df Au 24.041182 16.932307 13.276973 0.000006 -0.000453 -0.000066 df Au 21.874379 19.581100 17.680960 -0.000229 0.000123 -0.000151 df S 23.943201 21.045258 21.523888 0.000633 0.000429 -0.000008 df Au 20.203902 21.701321 8.776225 -0.000055 -0.000137 -0.000272 df S 22.069599 23.533078 4.986924 -0.000241 -0.000067 -0.000308 df Au 24.081150 12.419919 16.185197 0.002579 -0.004062 0.000009 df S 21.313189 31.048180 8.939506 -0.000055 0.000174 0.000536 df S 21.303381 29.041017 19.967374 0.000197 0.000032 0.000381 df Au 19.818548 13.235347 13.221264 0.000016 -0.000395 0.000201 df S 26.462546 11.746497 19.993533 -0.000171 0.000900 0.000554 df Au 24.307031 12.194780 10.862348 -0.003305 0.003440 -0.000097 df S 28.231553 10.816466 8.904475 0.000011 -0.000347 -0.000279 df S 31.218100 18.816598 17.592783 -0.000142 0.000136 -0.000254 df Au 15.894186 10.835741 15.609325 0.001638 0.004524 0.000029 df S 12.644614 8.192827 17.502958 0.000012 -0.000447 0.000052 df S 13.941897 9.669200 6.509925 0.000183 0.000131 0.000135 df S 13.469541 27.775645 6.477464 -0.000466 -0.000002 0.000027 df Au 17.962826 15.901393 17.654150 -0.000132 0.000141 0.000230 df S 18.141486 13.341240 21.477023 -0.000188 0.000411 -0.000022 df Au 20.744919 16.388682 8.784232 0.000251 0.000241 -0.000286 df S 21.374483 13.862686 4.996074 -0.000113 0.000045 -0.000265 df Au 13.416761 25.533930 15.633061 0.002795 -0.002726 0.000217 df Au 10.424654 17.599733 10.782318 0.003912 0.000454 -0.000133 df S 7.219693 14.922005 8.887884 -0.000353 0.000204 -0.000058 df S 12.781316 29.610704 17.671895 0.000257 -0.000118 -0.000194 df Au 10.716994 12.027561 18.621712 0.000241 0.000155 0.000486 df Au 10.581847 12.296115 7.693704 0.000070 -0.000085 -0.000167 df Au 17.030863 29.283073 18.849041 -0.000324 0.000105 0.000414 df Au 17.414613 29.376483 7.684363 0.000166 0.000192 -0.000415 df Au 28.813408 15.296953 18.793589 -0.000081 -0.000205 0.000130 df Au 28.787428 15.053760 7.748886 -0.000034 0.000190 -0.000273 df Au 20.781766 10.001568 7.145239 -0.000283 0.000200 -0.000367 df S 20.285153 5.929387 8.919654 -0.000194 -0.000390 0.000561 df Au 20.940838 6.418400 13.275026 0.000094 -0.000292 -0.000079 df Au 19.881508 9.808993 19.389681 -0.000278 0.000139 0.000361 df S 21.661847 6.100371 17.639854 0.000200 -0.000747 -0.000458 df Au 25.697342 24.986550 7.136827 0.000102 -0.000049 -0.000080 df S 29.429897 26.602393 8.986797 0.000291 -0.000369 -0.000307 df Au 28.660926 26.867056 13.355530 -0.000221 0.000070 0.000444 df Au 26.171721 24.293216 19.455931 -0.000048 -0.000011 0.000479 df S 28.514762 27.666922 17.718708 -0.000503 -0.000117 0.000054 df Au 10.332761 21.744335 7.033264 0.000140 0.000254 -0.000563 df S 7.060057 24.225976 8.780847 0.000081 0.000009 -0.000070 df Au 7.158233 23.440292 13.151515 0.000259 0.000095 -0.000109 df Au 10.516326 22.471301 19.310495 -0.000038 0.000053 0.000281 df S 6.454352 22.877046 17.499307 -0.000320 0.000164 0.000116 df Au 18.911035 18.874515 13.213019 0.000164 -0.000016 -0.000105 df C 6.026727 16.243585 5.904575 0.000397 -0.000254 0.000950 df C 13.014086 6.398484 7.210178 0.000104 0.000209 -0.000173 df C 5.371240 15.443340 18.719589 0.000199 -0.000183 0.000105 df C 13.621519 6.800964 20.538664 0.000281 -0.000141 0.000319 df C 5.267202 25.969394 18.531056 -0.000032 0.000059 0.000127 df C 4.083717 22.731292 7.799075 -0.000285 0.000010 -0.000074 df C 15.278216 21.637264 3.176371 0.000277 0.000170 -0.000282 df C 14.201126 19.169088 23.205995 0.000098 -0.000803 0.000270 df C 11.029899 29.332478 20.666171 -0.000339 -0.000079 0.000421 df C 22.663996 32.160548 19.285699 -0.000391 -0.000216 0.000112 df C 23.097361 31.429842 5.975368 0.000151 0.000211 -0.000362 df C 11.157516 30.281768 7.110010 0.000790 -0.000353 -0.000418 df C 23.151423 20.765960 3.195903 0.000118 -0.000497 -0.000806 df C 29.623142 29.937056 8.033603 0.000211 0.001028 -0.000381 df C 31.802058 27.229059 18.745306 0.000262 0.000038 -0.000058 df C 21.411965 22.706617 23.219097 0.000013 -0.000207 -0.000273 df C 31.948118 20.444386 20.581283 -0.000013 0.000134 0.000334 df C 28.426060 8.955547 19.334555 -0.000033 -0.000007 0.000094 df C 27.683424 9.180911 5.887976 0.000162 0.000508 0.000566 df C 32.734570 20.005542 7.377621 0.000251 -0.000115 -0.000212 df C 18.412006 14.290691 3.248696 0.000508 0.000087 0.000472 df C 23.058025 4.105372 7.909471 -0.000115 0.000152 0.000006 df C 19.546691 3.506125 18.558183 0.000379 0.000460 0.000058 df C 20.824274 14.685416 23.213777 0.000183 0.000131 -0.000099 df H 5.610851 14.679077 4.608211 0.000076 -0.000201 -0.000313 df H 7.392732 17.541293 5.042225 -0.000250 0.000464 -0.000491 df H 4.275818 17.263724 6.342936 -0.000158 0.000353 0.000292 df H 12.053105 6.262809 9.037790 -0.000022 0.000063 -0.000120 df H 14.751940 5.267294 7.234062 0.000269 0.000004 -0.000048 df H 11.761099 5.754894 5.688233 0.000077 -0.000184 -0.000302 df H 4.406450 14.252794 20.117323 -0.000209 0.000079 0.000049 df H 5.242167 14.589512 16.838254 0.000019 -0.000150 -0.000123 df H 4.535626 17.340275 18.700678 0.000248 0.000088 0.000041 df H 14.194814 4.844422 20.160596 -0.000052 -0.000207 -0.000263 df H 11.981619 6.804383 21.806165 -0.000393 0.000216 -0.000329 df H 15.194420 7.848633 21.388302 0.000390 -0.000133 0.000177 df H 5.224545 25.976688 20.603453 0.000177 -0.000053 0.000145 df H 3.347138 26.193515 17.782349 0.000026 0.000085 0.000123 df H 6.478466 27.492097 17.833525 0.000161 -0.000073 0.000114 df H 3.902901 20.841742 8.617690 -0.000035 0.000197 0.000032 df H 4.067527 22.623590 5.729151 -0.000012 -0.000225 -0.000017 df H 2.529684 23.935513 8.455984 0.000163 -0.000089 -0.000118 df H 14.071608 22.470194 1.710332 -0.000213 -0.000041 -0.000009 df H 16.863754 20.627052 2.301750 0.000197 -0.000123 0.000159 df H 16.003898 23.119200 4.422492 0.000045 0.000094 0.000197 df H 16.084030 18.776949 23.976714 -0.000281 0.000005 -0.000151 df H 13.616201 17.605160 21.987549 0.000091 0.000017 0.000326 df H 12.843807 19.413982 24.751924 0.000376 0.000112 -0.000483 df H 11.229434 27.440662 21.487168 -0.000121 -0.000384 0.000044 df H 9.037473 29.715538 20.246486 0.000049 0.000146 -0.000335 df H 11.745071 30.771041 21.974909 -0.000045 -0.000004 -0.000207 df H 21.975626 32.916725 17.487092 -0.000003 0.000120 0.000219 df H 24.721614 31.922587 19.209672 -0.000442 0.000020 -0.000093 df H 22.146748 33.430088 20.841445 0.000208 -0.000218 -0.000061 df H 21.927592 32.471832 4.617361 -0.000194 -0.000083 -0.000405 df H 23.650401 29.594722 5.188476 0.000085 -0.000095 0.000090 df H 24.789290 32.535466 6.434099 0.000050 -0.000313 0.000724 df H 9.290973 29.382054 7.138924 0.000476 -0.000240 0.000184 df H 11.262300 31.664176 5.565830 -0.000310 0.000322 -0.000264 df H 11.522722 31.204969 8.924515 0.000162 -0.000130 -0.000070 df H 24.367412 21.417946 1.650811 -0.000433 -0.000292 0.000143 df H 21.468693 19.839371 2.421166 0.000342 0.000141 0.000145 df H 24.176375 19.436605 4.401195 -0.000364 0.000565 0.000190 df H 29.684066 30.009983 5.963921 0.000238 -0.000061 0.000248 df H 31.377357 30.715320 8.818544 -0.000176 -0.000048 -0.000326 df H 27.998528 30.995089 8.748602 0.000016 -0.000327 0.000072 df H 32.913787 28.820993 18.018164 0.000152 -0.000105 0.000478 df H 32.572590 25.445867 18.038728 0.000071 0.000029 0.000273 df H 31.829537 27.249435 20.816981 0.000131 0.000205 -0.000256 df H 20.157112 21.267800 24.031618 -0.000465 -0.000382 0.000232 df H 20.324836 23.936869 21.960057 -0.000220 0.000635 -0.000507 df H 22.273926 23.828600 24.735241 0.000009 0.000181 0.000170 df H 33.363017 21.898682 20.159284 0.000021 0.000163 -0.000079 df H 32.752337 19.067708 21.904763 -0.000002 0.000006 0.000042 df H 30.258439 21.326201 21.393179 0.000185 0.000344 -0.000111 df H 29.293267 9.070007 17.458145 -0.000027 0.000059 -0.000382 df H 27.178732 7.300321 19.438082 -0.000237 -0.000349 0.000223 df H 29.893159 8.840911 20.797601 0.000338 -0.000116 0.000303 df H 27.694142 7.144142 6.278201 0.000020 -0.000135 0.000228 df H 29.235875 9.640693 4.589780 0.000426 0.000218 -0.000565 df H 25.865153 9.722576 5.056027 -0.000461 -0.000307 0.000162 df H 32.918102 22.070761 7.358016 -0.000256 -0.000132 -0.000021 df H 33.944760 19.159981 5.920892 0.000225 0.000048 0.000066 df H 33.245922 19.263406 9.239788 0.000108 -0.000196 -0.000203 df H 18.348468 12.870954 1.738056 0.000263 -0.000309 0.000077 df H 18.436693 16.195545 2.428599 0.000041 0.000589 -0.000134 df H 16.763763 14.088276 4.483951 -0.000379 -0.000246 0.000572 df H 23.031714 3.989553 5.839813 -0.000001 -0.000398 0.000066 df H 22.886702 2.205272 8.721903 0.000037 0.000093 -0.000002 df H 24.809013 4.994278 8.557706 0.000093 0.000084 -0.000145 df H 19.503545 3.404986 20.629027 -0.000045 -0.000285 0.000264 df H 20.327793 1.747814 17.779614 0.000061 -0.000440 -0.000137 df H 17.642841 3.822535 17.814586 -0.000233 0.000310 -0.000028 df H 22.430117 15.042153 21.963658 -0.000347 -0.000072 -0.000237 df H 21.368841 13.362203 24.713223 -0.000119 0.000272 -0.000046 df H 20.191207 16.471562 24.050351 0.000222 -0.000555 -0.000086 df binding energy -20.8310411Ha -566.84171eV -13071.937kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.3813009Ha Electrostatic = -0.7055421Ha Exchange-correlation = 7.3437108Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3938312Ha ===================== Total DFT-D energy = -18979.0134512Ha Total Energy Binding E Time Iter Ef -18979.013451Ha -20.8310411Ha 190.8m 15 Df binding energy extrapolated to T=0K -20.8310411 Ha -566.84171 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 204 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.859672 11.163756 9.343206 2 S 7.620576 11.731200 11.362015 3 Au 8.380144 9.838219 4.641125 4 S 7.092436 10.213147 2.608142 5 Au 9.534495 12.853160 7.007265 6 Au 11.568881 14.093031 8.554809 7 Au 7.234117 13.406383 5.452706 8 Au 7.749064 8.162818 6.983193 9 Au 5.676078 9.334315 8.523900 10 Au 8.465763 5.907132 5.434674 11 Au 12.331844 11.914023 7.012564 12 Au 14.472821 10.780359 8.286704 13 Au 11.634563 14.239733 5.737077 14 Au 14.320444 10.724428 5.471784 15 Au 7.174141 11.086174 6.982107 16 S 4.593127 8.362950 10.436350 17 S 15.573877 10.199765 3.485214 18 Au 12.722046 8.960191 7.025872 19 Au 11.575423 10.361872 9.356361 20 S 12.670196 11.136671 11.389951 21 Au 10.691445 11.483844 4.644178 22 S 11.678729 12.453168 2.638967 23 Au 12.743196 6.572338 8.564837 24 S 11.278454 16.429989 4.730583 25 S 11.273264 15.367844 10.566279 26 Au 10.487524 7.003844 6.996392 27 S 14.003376 6.215978 10.580122 28 Au 12.862727 6.453200 5.748107 29 S 14.939494 5.723827 4.712045 30 S 16.519907 9.957315 9.309700 31 Au 8.410841 5.734027 8.260099 32 S 6.691242 4.335457 9.262167 33 S 7.377734 5.116720 3.444904 34 S 7.127774 14.698238 3.427726 35 Au 9.505518 8.414655 9.342174 36 S 9.600061 7.059880 11.365151 37 Au 10.977738 8.672517 4.648416 38 S 11.310889 7.335817 2.643808 39 Au 7.099844 13.511974 8.272659 40 Au 5.516489 9.313377 5.705757 41 S 3.820497 7.896385 4.703266 42 S 6.763581 15.669310 9.351564 43 Au 5.671189 6.364711 9.854186 44 Au 5.599673 6.506824 4.071333 45 Au 9.012345 15.495935 9.974483 46 Au 9.215417 15.545365 4.066390 47 Au 15.247399 8.094799 9.945139 48 Au 15.233651 7.966106 4.100534 49 Au 10.997237 5.292602 3.781098 50 S 10.734441 3.137696 4.720078 51 Au 11.081414 3.396471 7.024841 52 Au 10.520841 5.190696 10.260577 53 S 11.462956 3.228177 9.334609 54 Au 13.598448 13.222313 3.776646 55 S 15.573631 14.077380 4.755608 56 Au 15.166709 14.217434 7.067442 57 Au 13.849478 12.855416 10.295635 58 S 15.089362 14.640705 9.376336 59 Au 5.467862 11.506607 3.721843 60 S 3.736021 12.819835 4.646624 61 Au 3.787974 12.404068 6.959482 62 Au 5.565000 11.891300 10.218674 63 S 3.415496 12.106012 9.260235 64 Au 10.007289 9.987963 6.992029 65 C 3.189206 8.595735 3.124567 66 C 6.886758 3.385932 3.815462 67 C 2.842338 8.172264 9.905980 68 C 7.208197 3.598915 10.868593 69 C 2.787283 13.742412 9.806212 70 C 2.161010 12.028882 4.127093 71 C 8.084884 11.449947 1.680863 72 C 7.514912 10.143844 12.280084 73 C 5.836771 15.522079 10.936067 74 C 11.993270 17.018629 10.205552 75 C 12.222597 16.631956 3.162028 76 C 5.904303 16.024422 3.762455 77 C 12.251206 10.988873 1.691199 78 C 15.675892 15.842008 4.251199 79 C 16.828924 14.408997 9.919589 80 C 11.330724 12.015824 12.287017 81 C 16.906216 10.818703 10.891146 82 C 15.042423 4.739072 10.231406 83 C 14.649437 4.858329 3.115783 84 C 17.322388 10.586477 3.904069 85 C 9.743214 7.562308 1.719136 86 C 12.201782 2.172469 4.185512 87 C 10.343663 1.855361 9.820568 88 C 11.019731 7.771187 12.284202 89 H 2.969135 7.767833 2.438560 90 H 3.912065 9.282453 2.668231 91 H 2.262666 9.135569 3.356537 92 H 6.378228 3.314136 4.782592 93 H 7.806390 2.787332 3.828101 94 H 6.223706 3.045359 3.010083 95 H 2.331793 7.542254 10.645629 96 H 2.774035 7.720437 8.910420 97 H 2.400150 9.176078 9.895972 98 H 7.511572 2.563558 10.668528 99 H 6.340400 3.600725 11.539326 100 H 8.040541 4.153318 11.318202 101 H 2.764710 13.746271 10.902878 102 H 1.771229 13.861011 9.410014 103 H 3.428256 14.548191 9.437095 104 H 2.065326 11.028975 4.560285 105 H 2.152443 11.971888 3.031736 106 H 1.338651 12.666128 4.474714 107 H 7.446374 11.890715 0.905069 108 H 8.923915 10.915366 1.218034 109 H 8.468898 12.234154 2.340282 110 H 8.511302 9.936334 12.687931 111 H 7.205383 9.316250 11.635310 112 H 6.796650 10.273437 13.098154 113 H 5.942361 14.520973 11.370520 114 H 4.782425 15.724786 10.713979 115 H 6.215224 16.283334 11.628621 116 H 11.629001 17.418781 9.253770 117 H 13.082115 16.892706 10.165321 118 H 11.719555 17.690441 11.028818 119 H 11.603582 17.183354 2.443402 120 H 12.515253 15.660852 2.745623 121 H 13.117927 17.217027 3.404779 122 H 4.916571 15.548313 3.777756 123 H 5.959752 16.755961 2.945311 124 H 6.097562 16.512959 4.722650 125 H 12.894679 11.333889 0.873572 126 H 11.360743 10.498543 1.281226 127 H 12.793586 10.285409 2.329012 128 H 15.708131 15.880599 3.155971 129 H 16.604182 16.253847 4.666573 130 H 14.816183 16.401895 4.629561 131 H 17.417226 15.251413 9.534802 132 H 17.236672 13.465373 9.545684 133 H 16.843466 14.419780 11.015872 134 H 10.666685 11.254435 12.716985 135 H 10.755440 12.666846 11.620762 136 H 11.786854 12.609552 13.089326 137 H 17.654949 11.588284 10.667834 138 H 17.331790 10.090197 11.591501 139 H 16.012076 11.285339 11.320783 140 H 15.501329 4.799641 9.238452 141 H 14.382365 3.863164 10.286190 142 H 15.818778 4.678409 11.005616 143 H 14.655109 3.780517 3.322281 144 H 15.470959 5.101635 2.428807 145 H 13.687249 5.144966 2.675534 146 H 17.419509 11.679344 3.893695 147 H 17.962793 10.139025 3.133201 148 H 17.592984 10.193755 4.889485 149 H 9.709591 6.811016 0.919740 150 H 9.756278 8.570313 1.285159 151 H 8.871001 7.455195 2.372805 152 H 12.187858 2.111181 3.090296 153 H 12.111121 1.166980 4.615432 154 H 13.128364 2.642858 4.528543 155 H 10.320831 1.801841 10.916411 156 H 10.757005 0.924903 9.408566 157 H 9.336189 2.022799 9.427073 158 H 11.869507 7.959965 11.622667 159 H 11.307903 7.070973 13.077675 160 H 10.684727 8.716375 12.726898 ---------------------------------------------------------------------- Energy is -20.831041120 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.260 4.544 Dihedral: 7 39 9 40 -6.204 -5.496 Dihedral: 40 9 31 10 5.845 5.258 Dihedral: 10 31 23 28 -6.071 -5.341 Dihedral: 28 23 12 14 5.602 4.829 Dihedral: 14 12 6 13 -6.051 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 204 -18979.0134512 -0.0000808 0.001028 0.014190 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619617Ha -20.4372071Ha 1.44E-02 190.9m 1 Ef -18978.612939Ha -20.4305292Ha 1.12E-02 190.9m 2 Ef -18978.620520Ha -20.4381098Ha 2.48E-03 191.0m 3 Ef -18978.619830Ha -20.4374202Ha 1.21E-03 191.0m 4 Ef -18978.619718Ha -20.4373075Ha 8.09E-04 191.0m 5 Ef -18978.619683Ha -20.4372731Ha 5.65E-04 191.1m 6 Ef -18978.619681Ha -20.4372712Ha 9.09E-05 191.1m 7 Ef -18978.619702Ha -20.4372919Ha 3.77E-05 191.2m 8 Ef -18978.619706Ha -20.4372959Ha 1.87E-05 191.2m 9 Ef -18978.619707Ha -20.4372973Ha 1.04E-05 191.3m 10 Ef -18978.619708Ha -20.4372984Ha 5.69E-06 191.3m 11 Ef -18978.619709Ha -20.4372993Ha 2.53E-06 191.4m 12 Ef -18978.619710Ha -20.4372998Ha 1.12E-06 191.4m 13 Ef -18978.619710Ha -20.4373000Ha 6.67E-07 191.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16881Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11575Ha -3.150eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.741529 21.092781 17.657181 0.000086 -0.000566 0.000127 df S 14.398866 22.170452 21.469209 -0.000026 0.000172 -0.000272 df Au 15.837904 18.591615 8.769228 -0.000082 -0.000279 0.000052 df S 13.397966 19.297896 4.927966 -0.000437 0.000048 0.000029 df Au 18.016843 24.285326 13.241105 -0.000143 0.000168 -0.000147 df Au 21.864487 26.629426 16.157365 0.002173 0.003315 -0.000545 df Au 13.666474 25.330005 10.307325 -0.003244 0.002666 0.000172 df Au 14.643537 15.426626 13.195292 -0.000272 -0.000159 -0.000160 df Au 10.725415 17.635470 16.106848 -0.004175 -0.000062 0.000074 df Au 16.000568 11.163151 10.271061 -0.001295 -0.004056 -0.000682 df Au 23.300964 22.510081 13.248887 -0.000264 0.000489 0.000243 df Au 27.351941 20.373089 15.656391 -0.004148 -0.000464 0.000148 df Au 21.985046 26.906734 10.840247 -0.001733 -0.004113 0.000123 df Au 27.058076 20.266541 10.334151 0.004268 0.001351 -0.000409 df Au 13.557630 20.949118 13.194864 -0.000049 0.000205 0.000152 df S 8.673831 15.807559 19.720679 -0.000339 0.000038 0.000186 df S 29.432030 19.274057 6.584397 -0.000419 -0.000303 -0.000112 df Au 24.040293 16.933535 13.276789 -0.000117 -0.000383 -0.000070 df Au 21.872859 19.576850 17.681086 -0.000218 0.000069 -0.000159 df S 23.942805 21.044212 21.519442 0.000799 0.000163 -0.000193 df Au 20.204552 21.695814 8.773812 -0.000078 -0.000335 -0.000261 df S 22.076233 23.533887 4.990679 0.000009 0.000064 -0.000090 df Au 24.085784 12.421834 16.184637 0.002623 -0.004057 0.000012 df S 21.311085 31.044335 8.933122 0.000120 0.000193 0.000220 df S 21.306975 29.041593 19.960541 0.000079 0.000032 0.000488 df Au 19.819970 13.232183 13.223034 0.000287 -0.000398 -0.000053 df S 26.463724 11.741954 19.995021 -0.000246 0.000775 0.000717 df Au 24.304517 12.195473 10.859859 -0.003529 0.003470 -0.000135 df S 28.231230 10.818506 8.902129 0.000178 -0.000321 -0.000109 df S 31.216865 18.817001 17.596897 0.000098 0.000454 0.000057 df Au 15.891557 10.833958 15.612673 0.001414 0.004218 0.000283 df S 12.640972 8.198716 17.506971 0.000156 -0.000212 0.000137 df S 13.942318 9.665282 6.514515 0.000238 0.000198 0.000243 df S 13.463532 27.776756 6.481524 -0.000176 -0.000029 -0.000102 df Au 17.958820 15.898191 17.657442 -0.000194 0.000226 0.000313 df S 18.142416 13.337823 21.480761 -0.000295 0.000449 0.000014 df Au 20.741662 16.385930 8.789040 0.000176 0.000291 -0.000190 df S 21.373560 13.862643 5.001421 0.000157 0.000066 0.000183 df Au 13.416174 25.534105 15.633336 0.002743 -0.002735 0.000140 df Au 10.425039 17.601494 10.782727 0.004084 0.000607 0.000046 df S 7.221310 14.921058 8.883185 -0.000231 -0.000104 0.000164 df S 12.783605 29.610109 17.674662 0.000287 -0.000133 -0.000068 df Au 10.710912 12.030174 18.624768 0.000238 -0.000034 0.000480 df Au 10.581214 12.293182 7.691693 -0.000027 -0.000091 -0.000204 df Au 17.034226 29.284071 18.846910 -0.000314 0.000125 0.000435 df Au 17.409648 29.374324 7.682486 -0.000050 0.000130 -0.000482 df Au 28.814395 15.293783 18.795443 -0.000025 -0.000244 0.000180 df Au 28.790571 15.056076 7.747247 0.000064 0.000497 -0.000386 df Au 20.781706 9.998843 7.145881 -0.000255 0.000061 -0.000280 df S 20.290185 5.926620 8.917064 0.000125 -0.000457 0.000308 df Au 20.941098 6.417435 13.274559 0.000039 -0.000263 -0.000002 df Au 19.884243 9.807590 19.389521 -0.000184 0.000038 0.000269 df S 21.661190 6.098043 17.640230 0.000266 -0.000712 -0.000265 df Au 25.702111 24.986002 7.139854 -0.000115 -0.000134 -0.000196 df S 29.433714 26.607508 8.989779 0.000412 -0.000360 -0.000394 df Au 28.663161 26.872217 13.359360 -0.000245 0.000104 0.000707 df Au 26.171970 24.294778 19.452244 0.000103 0.000131 0.000301 df S 28.518221 27.668479 17.721564 -0.000536 -0.000173 0.000010 df Au 10.330736 21.744394 7.033943 0.000108 0.000202 -0.000526 df S 7.056924 24.225667 8.780705 0.000033 0.000029 0.000265 df Au 7.156839 23.443658 13.148659 0.000241 0.000134 -0.000285 df Au 10.514546 22.471410 19.308730 -0.000082 0.000070 0.000298 df S 6.454628 22.880460 17.495285 -0.000210 0.000077 -0.000085 df Au 18.910039 18.873206 13.215591 0.000227 0.000104 -0.000046 df C 6.030269 16.242662 5.896052 0.000191 -0.000027 0.000389 df C 13.013723 6.395985 7.220158 0.000151 0.000299 -0.000326 df C 5.368950 15.444586 18.712195 0.000277 -0.000130 0.000259 df C 13.617067 6.809911 20.542984 -0.000022 -0.000026 0.000312 df C 5.271235 25.974203 18.530180 -0.000016 0.000495 0.000116 df C 4.084222 22.723188 7.799891 -0.000216 -0.000290 -0.000044 df C 15.277712 21.632050 3.173984 0.000600 0.000319 -0.000441 df C 14.200843 19.171760 23.207149 0.000141 -0.000782 0.000343 df C 11.036255 29.330990 20.670088 -0.000046 -0.000097 0.000355 df C 22.667576 32.162322 19.279819 -0.000224 -0.000044 0.000178 df C 23.091370 31.429129 5.969091 -0.000066 0.000153 -0.000428 df C 11.154040 30.285424 7.120888 0.000585 -0.000228 -0.000362 df C 23.154482 20.768726 3.193495 0.000147 -0.000404 -0.000986 df C 29.619309 29.942355 8.034807 0.000068 0.001353 -0.000238 df C 31.806198 27.222206 18.743625 0.000381 -0.000199 -0.000099 df C 21.410965 22.703410 23.221830 -0.000634 0.000021 0.000048 df C 31.942131 20.437622 20.586579 -0.000204 -0.000267 -0.000143 df C 28.428083 8.953086 19.328086 0.000191 -0.000368 -0.000037 df C 27.681700 9.187796 5.882080 0.000186 0.000438 0.000533 df C 32.735014 20.007910 7.383652 0.000374 -0.000056 -0.000238 df C 18.411843 14.292984 3.247290 -0.000091 0.000243 0.000075 df C 23.065216 4.107521 7.909833 -0.000143 0.000256 0.000102 df C 19.541139 3.506264 18.556242 0.000034 0.000110 -0.000094 df C 20.824523 14.685257 23.216755 0.000196 0.000106 -0.000010 df H 5.613167 14.676764 4.603102 0.000104 -0.000015 -0.000102 df H 7.399378 17.536230 5.033897 -0.000341 0.000334 -0.000392 df H 4.280833 17.264999 6.332426 -0.000046 0.000245 0.000232 df H 12.051351 6.264130 9.047467 -0.000072 0.000044 -0.000114 df H 14.751464 5.264912 7.248080 0.000239 0.000030 -0.000036 df H 11.761136 5.747167 5.700136 0.000053 -0.000298 -0.000214 df H 4.400389 14.253638 20.106444 -0.000181 0.000079 -0.000129 df H 5.245873 14.589038 16.831768 0.000049 -0.000128 0.000046 df H 4.533189 17.340862 18.688973 0.000389 -0.000039 0.000004 df H 14.194372 4.854123 20.167762 0.000009 -0.000144 -0.000211 df H 11.978500 6.812756 21.810994 -0.000145 0.000242 -0.000420 df H 15.188415 7.859585 21.391641 0.000256 -0.000246 0.000076 df H 5.226479 25.978309 20.602158 0.000117 -0.000081 0.000023 df H 3.352763 26.201912 17.780923 0.000321 0.000075 0.000257 df H 6.484486 27.494562 17.834546 -0.000101 -0.000364 0.000189 df H 3.909185 20.832941 8.617092 -0.000033 0.000319 0.000017 df H 4.065904 22.619017 5.729650 -0.000024 -0.000165 -0.000092 df H 2.528294 23.923361 8.460070 0.000202 -0.000034 -0.000090 df H 14.070696 22.459857 1.705897 -0.000274 -0.000140 0.000162 df H 16.864228 20.619563 2.304371 0.000159 -0.000152 0.000189 df H 15.999495 23.117202 4.418212 -0.000012 0.000061 0.000166 df H 16.085179 18.781484 23.975914 -0.000165 0.000033 -0.000157 df H 13.615973 17.607429 21.988373 0.000053 -0.000067 0.000160 df H 12.844050 19.416935 24.754169 0.000248 0.000135 -0.000343 df H 11.240774 27.441284 21.493390 -0.000172 -0.000196 -0.000002 df H 9.041230 29.708115 20.254646 -0.000167 0.000114 -0.000286 df H 11.749779 30.771583 21.976956 -0.000071 -0.000123 -0.000255 df H 21.982355 32.915985 17.479208 0.000021 0.000093 0.000285 df H 24.724895 31.924590 19.207590 -0.000593 0.000024 -0.000106 df H 22.146374 33.433426 20.832665 0.000219 -0.000199 -0.000139 df H 21.920274 32.471851 4.613979 -0.000049 -0.000176 -0.000202 df H 23.643736 29.595246 5.181073 0.000012 0.000131 0.000266 df H 24.783999 32.534985 6.425247 0.000071 -0.000291 0.000654 df H 9.286360 29.388752 7.150600 0.000519 -0.000172 0.000149 df H 11.259373 31.669354 5.578910 -0.000300 0.000226 -0.000058 df H 11.523564 31.207636 8.934704 0.000155 -0.000061 -0.000227 df H 24.376541 21.420794 1.653254 -0.000324 -0.000297 0.000183 df H 21.469905 19.847421 2.414818 0.000145 0.000008 0.000158 df H 24.173934 19.434159 4.398049 -0.000331 0.000569 0.000204 df H 29.679741 30.012077 5.964967 0.000291 -0.000167 0.000214 df H 31.371818 30.724927 8.817917 -0.000331 -0.000113 -0.000384 df H 27.993458 30.996404 8.750436 0.000262 -0.000475 0.000052 df H 32.920167 28.811120 18.012280 0.000172 0.000010 0.000379 df H 32.569071 25.436435 18.035989 -0.000004 0.000088 0.000226 df H 31.835708 27.245239 20.815624 0.000046 0.000258 -0.000110 df H 20.158981 21.262230 24.032579 -0.000307 -0.000268 0.000108 df H 20.323272 23.935681 21.966609 -0.000075 0.000499 -0.000317 df H 22.277067 23.822218 24.737315 0.000013 0.000130 0.000031 df H 33.351177 21.898966 20.168253 0.000033 0.000176 -0.000086 df H 32.753745 19.061651 21.906263 -0.000014 0.000090 0.000081 df H 30.252165 21.312011 21.406357 0.000235 0.000372 0.000026 df H 29.293334 9.072360 17.451821 -0.000102 0.000084 -0.000176 df H 27.180251 7.299422 19.430534 -0.000151 -0.000008 0.000256 df H 29.895157 8.837914 20.789696 0.000091 -0.000003 0.000107 df H 27.685837 7.150267 6.268666 -0.000024 -0.000184 0.000224 df H 29.237181 9.646224 4.587292 0.000343 0.000271 -0.000536 df H 25.867122 9.736321 5.046192 -0.000470 -0.000300 0.000016 df H 32.917062 22.073007 7.364159 -0.000230 -0.000217 -0.000019 df H 33.951157 19.163191 5.931575 0.000292 0.000099 0.000144 df H 33.240639 19.266730 9.247594 0.000088 -0.000197 -0.000256 df H 18.350825 12.876677 1.734116 0.000204 -0.000153 0.000139 df H 18.438962 16.198662 2.431473 0.000076 0.000320 -0.000052 df H 16.764309 14.087821 4.481456 -0.000084 -0.000231 0.000476 df H 23.041743 3.992567 5.839834 0.000016 -0.000311 -0.000032 df H 22.895312 2.207505 8.723406 -0.000052 0.000039 0.000108 df H 24.813166 5.000340 8.559585 -0.000087 0.000116 -0.000210 df H 19.496701 3.407425 20.626450 -0.000013 -0.000198 0.000023 df H 20.321388 1.747867 17.779874 -0.000042 -0.000137 -0.000001 df H 17.639311 3.824932 17.811693 0.000139 0.000247 0.000152 df H 22.429704 15.042514 21.965872 -0.000331 -0.000115 -0.000222 df H 21.372405 13.364938 24.717462 -0.000041 0.000349 -0.000038 df H 20.189113 16.471290 24.051677 0.000178 -0.000574 -0.000096 df binding energy -20.8311287Ha -566.84409eV -13071.992kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.4045042Ha Electrostatic = -0.6836626Ha Exchange-correlation = 7.3449445Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3938287Ha ===================== Total DFT-D energy = -18979.0135388Ha Total Energy Binding E Time Iter Ef -18979.013539Ha -20.8311287Ha 191.7m 15 Df binding energy extrapolated to T=0K -20.8311287 Ha -566.84409 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 205 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.859236 11.161819 9.343778 2 S 7.619552 11.732098 11.361016 3 Au 8.381058 9.838259 4.640476 4 S 7.089898 10.212007 2.607767 5 Au 9.534103 12.851241 7.006891 6 Au 11.570188 14.091686 8.550110 7 Au 7.231987 13.404061 5.454402 8 Au 7.749026 8.163419 6.982648 9 Au 5.675645 9.332289 8.523377 10 Au 8.467136 5.907285 5.435211 11 Au 12.330339 11.911822 7.011009 12 Au 14.474024 10.780974 8.285005 13 Au 11.633985 14.238430 5.736412 14 Au 14.318517 10.724592 5.468597 15 Au 7.174389 11.085796 6.982421 16 S 4.589994 8.365000 10.435734 17 S 15.574760 10.199392 3.484313 18 Au 12.721575 8.960841 7.025774 19 Au 11.574618 10.359623 9.356428 20 S 12.669987 11.136117 11.387598 21 Au 10.691789 11.480930 4.642901 22 S 11.682239 12.453597 2.640953 23 Au 12.745648 6.573351 8.564541 24 S 11.277341 16.427954 4.727205 25 S 11.275166 15.368149 10.562664 26 Au 10.488276 7.002170 6.997328 27 S 14.004000 6.213575 10.580909 28 Au 12.861397 6.453567 5.746790 29 S 14.939323 5.724907 4.710804 30 S 16.519253 9.957528 9.311877 31 Au 8.409450 5.733084 8.261871 32 S 6.689314 4.338574 9.264290 33 S 7.377957 5.114647 3.447333 34 S 7.124594 14.698826 3.429875 35 Au 9.503398 8.412960 9.343916 36 S 9.600553 7.058072 11.367129 37 Au 10.976015 8.671061 4.650960 38 S 11.310401 7.335795 2.646638 39 Au 7.099534 13.512066 8.272805 40 Au 5.516693 9.314309 5.705974 41 S 3.821352 7.895884 4.700779 42 S 6.764792 15.668995 9.353028 43 Au 5.667971 6.366094 9.855803 44 Au 5.599338 6.505272 4.070269 45 Au 9.014124 15.496463 9.973355 46 Au 9.212789 15.544223 4.065397 47 Au 15.247921 8.093122 9.946120 48 Au 15.235314 7.967332 4.099666 49 Au 10.997205 5.291160 3.781438 50 S 10.737104 3.136232 4.718707 51 Au 11.081552 3.395960 7.024594 52 Au 10.522288 5.189953 10.260493 53 S 11.462608 3.226945 9.334808 54 Au 13.600971 13.222023 3.778248 55 S 15.575651 14.080087 4.757186 56 Au 15.167891 14.220165 7.069469 57 Au 13.849610 12.856243 10.293684 58 S 15.091193 14.641528 9.377848 59 Au 5.466790 11.506638 3.722202 60 S 3.734364 12.819671 4.646549 61 Au 3.787236 12.405850 6.957971 62 Au 5.564058 11.891358 10.217740 63 S 3.415642 12.107818 9.258106 64 Au 10.006761 9.987270 6.993389 65 C 3.191081 8.595246 3.120056 66 C 6.886566 3.384609 3.820743 67 C 2.841126 8.172923 9.902067 68 C 7.205842 3.603650 10.870879 69 C 2.789417 13.744956 9.805749 70 C 2.161277 12.024593 4.127525 71 C 8.084617 11.447188 1.679600 72 C 7.514763 10.145259 12.280694 73 C 5.840135 15.521292 10.938139 74 C 11.995164 17.019568 10.202441 75 C 12.219427 16.631579 3.158707 76 C 5.902464 16.026356 3.768212 77 C 12.252824 10.990336 1.689925 78 C 15.673864 15.844812 4.251837 79 C 16.831115 14.405371 9.918699 80 C 11.330195 12.014127 12.288463 81 C 16.903048 10.815124 10.893948 82 C 15.043494 4.737769 10.227983 83 C 14.648525 4.861972 3.112663 84 C 17.322623 10.587730 3.907260 85 C 9.743128 7.563522 1.718392 86 C 12.205587 2.173606 4.185703 87 C 10.340725 1.855435 9.819540 88 C 11.019863 7.771104 12.285778 89 H 2.970360 7.766609 2.435856 90 H 3.915582 9.279773 2.663824 91 H 2.265319 9.136244 3.350976 92 H 6.377301 3.314835 4.787713 93 H 7.806139 2.786072 3.835519 94 H 6.223725 3.041270 3.016382 95 H 2.328585 7.542700 10.639872 96 H 2.775997 7.720187 8.906988 97 H 2.398860 9.176389 9.889779 98 H 7.511338 2.568691 10.672320 99 H 6.338749 3.605155 11.541881 100 H 8.037363 4.159113 11.319969 101 H 2.765734 13.747129 10.902192 102 H 1.774206 13.865455 9.409259 103 H 3.431442 14.549496 9.437635 104 H 2.068652 11.024318 4.559969 105 H 2.151584 11.969468 3.032000 106 H 1.337916 12.659698 4.476876 107 H 7.445892 11.885244 0.902722 108 H 8.924165 10.911403 1.219420 109 H 8.466568 12.233096 2.338017 110 H 8.511910 9.938733 12.687507 111 H 7.205263 9.317450 11.635746 112 H 6.796779 10.275000 13.099342 113 H 5.948362 14.521302 11.373812 114 H 4.784413 15.720857 10.718297 115 H 6.217715 16.283620 11.629704 116 H 11.632562 17.418389 9.249598 117 H 13.083851 16.893766 10.164219 118 H 11.719357 17.692207 11.024171 119 H 11.599709 17.183364 2.441612 120 H 12.511727 15.661130 2.741706 121 H 13.115127 17.216773 3.400094 122 H 4.914130 15.551858 3.783934 123 H 5.958204 16.758700 2.952232 124 H 6.098008 16.514370 4.728042 125 H 12.899510 11.335396 0.874864 126 H 11.361384 10.502803 1.277867 127 H 12.792295 10.284114 2.327347 128 H 15.705843 15.881707 3.156525 129 H 16.601251 16.258931 4.666241 130 H 14.813500 16.402591 4.630531 131 H 17.420602 15.246188 9.531688 132 H 17.234810 13.460382 9.544234 133 H 16.846731 14.417560 11.015154 134 H 10.667673 11.251488 12.717493 135 H 10.754612 12.666217 11.624229 136 H 11.788516 12.606175 13.090423 137 H 17.648683 11.588434 10.672580 138 H 17.332535 10.086991 11.592295 139 H 16.008756 11.277830 11.327756 140 H 15.501365 4.800886 9.235106 141 H 14.383169 3.862688 10.282196 142 H 15.819836 4.676823 11.001433 143 H 14.650714 3.783758 3.317235 144 H 15.471650 5.104562 2.427491 145 H 13.688292 5.152239 2.670330 146 H 17.418959 11.680532 3.896945 147 H 17.966179 10.140724 3.138855 148 H 17.590188 10.195515 4.893616 149 H 9.710838 6.814044 0.917655 150 H 9.757478 8.571963 1.286680 151 H 8.871290 7.454954 2.371484 152 H 12.193165 2.112775 3.090307 153 H 12.115677 1.168161 4.616228 154 H 13.130562 2.646066 4.529537 155 H 10.317210 1.803132 10.915047 156 H 10.753615 0.924932 9.408704 157 H 9.334322 2.024067 9.425542 158 H 11.869288 7.960156 11.623839 159 H 11.309790 7.072420 13.079918 160 H 10.683618 8.716231 12.727599 ---------------------------------------------------------------------- Energy is -20.831128713 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.315 4.544 Dihedral: 7 39 9 40 -6.195 -5.496 Dihedral: 40 9 31 10 5.856 5.258 Dihedral: 10 31 23 28 -6.078 -5.341 Dihedral: 28 23 12 14 5.588 4.829 Dihedral: 14 12 6 13 -6.079 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 205 -18979.0135388 -0.0000876 0.001353 0.027531 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619637Ha -20.4372271Ha 1.44E-02 191.8m 1 Ef -18978.613004Ha -20.4305938Ha 1.12E-02 191.9m 2 Ef -18978.620609Ha -20.4381994Ha 2.48E-03 191.9m 3 Ef -18978.619922Ha -20.4375115Ha 1.23E-03 191.9m 4 Ef -18978.619805Ha -20.4373945Ha 8.23E-04 192.0m 5 Ef -18978.619767Ha -20.4373566Ha 5.64E-04 192.0m 6 Ef -18978.619763Ha -20.4373526Ha 9.09E-05 192.1m 7 Ef -18978.619783Ha -20.4373729Ha 3.77E-05 192.1m 8 Ef -18978.619787Ha -20.4373768Ha 1.87E-05 192.2m 9 Ef -18978.619788Ha -20.4373781Ha 1.04E-05 192.2m 10 Ef -18978.619789Ha -20.4373792Ha 5.55E-06 192.3m 11 Ef -18978.619790Ha -20.4373801Ha 2.50E-06 192.3m 12 Ef -18978.619791Ha -20.4373807Ha 1.09E-06 192.4m 13 Ef -18978.619791Ha -20.4373809Ha 6.47E-07 192.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16886Ha -4.595eV Energy of Lowest Unoccupied Molecular Orbital: -0.11579Ha -3.151eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.739064 21.089358 17.656940 0.000074 -0.000607 0.000125 df S 14.396449 22.166551 21.468365 -0.000041 0.000086 -0.000277 df Au 15.838875 18.592663 8.767421 0.000166 -0.000230 0.000065 df S 13.394859 19.298580 4.926540 -0.000564 0.000092 -0.000183 df Au 18.016590 24.281930 13.240416 -0.000095 0.000063 -0.000144 df Au 21.867040 26.628929 16.148353 0.002125 0.003155 -0.000815 df Au 13.663985 25.328452 10.311224 -0.003220 0.002467 0.000415 df Au 14.643870 15.427244 13.194806 -0.000311 0.000054 -0.000207 df Au 10.724775 17.631576 16.103686 -0.004137 -0.000176 0.000085 df Au 16.002878 11.162341 10.273952 -0.001202 -0.003961 -0.000626 df Au 23.299267 22.505965 13.244818 -0.000388 0.000463 0.000147 df Au 27.353763 20.373185 15.654621 -0.004116 -0.000455 0.000142 df Au 21.984042 26.905415 10.837421 -0.001700 -0.004115 0.000326 df Au 27.056589 20.265949 10.330235 0.004226 0.001333 -0.000516 df Au 13.556928 20.949246 13.193906 -0.000013 0.000317 0.000036 df S 8.661595 15.812695 19.714325 -0.000290 0.000068 0.000044 df S 29.441167 19.280950 6.584865 -0.000631 -0.000535 -0.000050 df Au 24.039521 16.935084 13.276706 -0.000177 -0.000229 -0.000047 df Au 21.871100 19.574391 17.680934 -0.000120 0.000037 -0.000081 df S 23.937240 21.047416 21.515012 0.000694 -0.000071 -0.000297 df Au 20.205086 21.690193 8.772260 -0.000102 -0.000508 -0.000237 df S 22.083905 23.531180 4.994540 0.000253 0.000167 0.000067 df Au 24.090114 12.423409 16.183610 0.002678 -0.004006 0.000112 df S 21.308264 31.038621 8.919411 0.000253 0.000182 -0.000194 df S 21.315870 29.046030 19.950652 -0.000109 -0.000056 0.000445 df Au 19.821277 13.228015 13.224677 0.000447 -0.000380 -0.000277 df S 26.465461 11.730103 19.993571 -0.000183 0.000430 0.000712 df Au 24.304650 12.195749 10.856810 -0.003599 0.003388 -0.000230 df S 28.230321 10.826417 8.891453 0.000313 -0.000105 0.000160 df S 31.212008 18.815244 17.608350 0.000242 0.000587 0.000312 df Au 15.888531 10.830217 15.617078 0.001142 0.003806 0.000529 df S 12.638112 8.206258 17.517648 0.000337 0.000123 0.000149 df S 13.942818 9.653125 6.521553 0.000181 0.000235 0.000224 df S 13.451727 27.781750 6.488114 0.000266 -0.000107 -0.000216 df Au 17.956082 15.894809 17.659730 -0.000245 0.000304 0.000349 df S 18.149258 13.334236 21.483978 -0.000370 0.000392 0.000057 df Au 20.736471 16.382008 8.793526 0.000077 0.000330 -0.000122 df S 21.368081 13.861184 5.006243 0.000386 0.000083 0.000564 df Au 13.415679 25.534547 15.635325 0.002640 -0.002755 0.000073 df Au 10.425137 17.602073 10.780932 0.004143 0.000739 0.000177 df S 7.226023 14.919396 8.872140 -0.000008 -0.000394 0.000393 df S 12.787554 29.607831 17.685940 0.000230 -0.000109 0.000115 df Au 10.701549 12.034609 18.626607 0.000239 -0.000216 0.000437 df Au 10.582455 12.285649 7.689609 -0.000133 -0.000051 -0.000205 df Au 17.041861 29.285393 18.846658 -0.000167 0.000117 0.000458 df Au 17.401524 29.373200 7.678885 -0.000224 0.000050 -0.000509 df Au 28.813391 15.286895 18.798982 0.000055 -0.000173 0.000192 df Au 28.795670 15.064299 7.743546 0.000106 0.000603 -0.000427 df Au 20.781773 9.995227 7.148421 -0.000212 -0.000112 -0.000137 df S 20.299790 5.922692 8.914930 0.000308 -0.000342 -0.000017 df Au 20.941961 6.413765 13.275480 0.000008 -0.000242 0.000077 df Au 19.888288 9.804499 19.388960 -0.000078 -0.000076 0.000137 df S 21.655839 6.091428 17.642935 0.000407 -0.000380 0.000006 df Au 25.706370 24.984468 7.143501 -0.000295 -0.000210 -0.000289 df S 29.434474 26.616905 8.992259 0.000454 -0.000252 -0.000351 df Au 28.666762 26.877640 13.361777 -0.000245 0.000109 0.000730 df Au 26.172773 24.296908 19.447728 0.000267 0.000265 0.000106 df S 28.527322 27.668114 17.724616 -0.000464 -0.000189 0.000021 df Au 10.329331 21.744735 7.036066 0.000041 0.000180 -0.000439 df S 7.052457 24.222404 8.781391 0.000038 0.000034 0.000497 df Au 7.156257 23.447616 13.148239 0.000223 0.000162 -0.000337 df Au 10.513216 22.470515 19.307082 -0.000137 0.000092 0.000266 df S 6.455427 22.889213 17.493879 -0.000035 -0.000100 -0.000304 df Au 18.908351 18.871509 13.217608 0.000259 0.000189 -0.000003 df C 6.041603 16.241282 5.878797 -0.000130 0.000250 -0.000231 df C 13.014900 6.385420 7.236531 0.000164 0.000342 -0.000423 df C 5.360489 15.446960 18.694429 0.000306 -0.000088 0.000407 df C 13.614085 6.826833 20.557317 -0.000154 0.000135 0.000048 df C 5.283504 25.988990 18.527942 -0.000013 0.000559 0.000257 df C 4.084987 22.706379 7.805422 -0.000023 -0.000221 -0.000082 df C 15.277181 21.631942 3.174778 0.000676 0.000354 -0.000417 df C 14.198613 19.167104 23.203326 0.000146 -0.000397 0.000199 df C 11.047803 29.323179 20.683767 0.000213 -0.000105 0.000028 df C 22.675341 32.168395 19.268811 -0.000124 0.000080 0.000226 df C 23.084534 31.422366 5.955319 -0.000224 0.000057 -0.000143 df C 11.143737 30.292764 7.137778 0.000285 -0.000037 -0.000319 df C 23.160583 20.767124 3.195300 0.000037 -0.000105 -0.000804 df C 29.604783 29.951647 8.037570 0.000019 0.000968 -0.000253 df C 31.815160 27.207758 18.740070 0.000224 -0.000193 -0.000037 df C 21.405325 22.707907 23.218563 -0.001019 0.000249 0.000309 df C 31.927930 20.429370 20.601215 -0.000359 -0.000518 -0.000577 df C 28.429453 8.944995 19.317829 0.000245 -0.000536 -0.000109 df C 27.675803 9.204214 5.865080 0.000122 0.000265 0.000297 df C 32.742131 20.014542 7.396575 0.000342 -0.000048 -0.000250 df C 18.405062 14.291960 3.249330 -0.000559 0.000292 -0.000316 df C 23.081297 4.111764 7.913065 -0.000270 0.000157 0.000058 df C 19.522801 3.505456 18.552957 -0.000119 -0.000354 -0.000031 df C 20.833189 14.686125 23.214221 0.000034 0.000029 -0.000030 df H 5.630650 14.674451 4.586136 0.000113 0.000118 0.000053 df H 7.414497 17.534632 5.023647 -0.000323 0.000213 -0.000241 df H 4.289907 17.260922 6.309899 0.000045 0.000127 0.000208 df H 12.048273 6.259794 9.062134 -0.000108 0.000046 -0.000103 df H 14.753226 5.255283 7.272731 0.000268 -0.000010 -0.000021 df H 11.766043 5.729327 5.716472 0.000039 -0.000376 -0.000184 df H 4.386014 14.259397 20.087509 -0.000211 0.000050 -0.000148 df H 5.246887 14.585086 16.816279 0.000089 -0.000172 0.000030 df H 4.524426 17.343009 18.661442 0.000390 -0.000027 -0.000045 df H 14.190117 4.868581 20.190290 0.000086 -0.000279 -0.000179 df H 11.978686 6.835981 21.829910 -0.000139 0.000226 -0.000214 df H 15.187377 7.878475 21.399607 0.000190 -0.000242 0.000054 df H 5.239339 25.995079 20.599731 0.000052 -0.000058 -0.000037 df H 3.365294 26.223301 17.780233 0.000346 0.000113 0.000318 df H 6.501659 27.504292 17.829327 -0.000094 -0.000294 0.000141 df H 3.917593 20.816212 8.626591 -0.000076 0.000060 0.000145 df H 4.064287 22.599621 5.734883 -0.000049 -0.000144 -0.000244 df H 2.525380 23.902528 8.465522 0.000143 0.000078 -0.000057 df H 14.071305 22.456391 1.704426 -0.000256 -0.000231 0.000311 df H 16.865979 20.619912 2.308924 0.000143 -0.000164 0.000179 df H 15.994856 23.119376 4.418311 -0.000044 0.000025 0.000102 df H 16.084287 18.775183 23.970219 0.000115 -0.000004 -0.000080 df H 13.612987 17.603862 21.981945 -0.000030 -0.000276 -0.000071 df H 12.842286 19.409598 24.752358 0.000053 0.000136 -0.000109 df H 11.254510 27.432459 21.504026 -0.000187 -0.000147 0.000029 df H 9.050454 29.699994 20.276097 -0.000407 0.000105 -0.000251 df H 11.763644 30.760633 21.993339 -0.000084 -0.000125 -0.000131 df H 21.986982 32.920574 17.468481 -0.000047 0.000095 0.000218 df H 24.732954 31.931098 19.194470 -0.000466 -0.000004 -0.000120 df H 22.154337 33.439646 20.822089 0.000168 -0.000096 -0.000049 df H 21.910130 32.459917 4.599069 -0.000023 -0.000108 -0.000161 df H 23.640580 29.588217 5.170793 -0.000026 0.000128 0.000336 df H 24.775160 32.534737 6.405275 0.000161 -0.000164 0.000562 df H 9.274776 29.398242 7.173978 0.000354 -0.000159 0.000113 df H 11.246181 31.675042 5.594577 -0.000231 0.000139 0.000016 df H 11.523144 31.216374 8.949073 0.000212 0.000059 -0.000214 df H 24.390379 21.418348 1.659785 -0.000062 -0.000240 0.000022 df H 21.474987 19.850175 2.410448 -0.000199 -0.000185 0.000068 df H 24.174614 19.426919 4.399524 -0.000158 0.000416 0.000261 df H 29.662332 30.022129 5.967139 0.000298 -0.000157 0.000030 df H 31.355184 30.743127 8.818342 -0.000157 -0.000010 -0.000274 df H 27.975330 30.999817 8.755782 0.000084 -0.000309 0.000164 df H 32.933055 28.793806 18.006680 0.000239 0.000186 0.000222 df H 32.568591 25.419368 18.026904 0.000048 -0.000102 0.000099 df H 31.848532 27.228500 20.812542 -0.000012 0.000277 0.000084 df H 20.152093 21.266840 24.025390 -0.000152 -0.000108 -0.000045 df H 20.320298 23.942433 21.964889 0.000076 0.000301 -0.000100 df H 22.273072 23.822927 24.734816 -0.000053 0.000007 -0.000175 df H 33.336926 21.893360 20.190310 0.000121 0.000210 -0.000088 df H 32.738538 19.052582 21.921035 -0.000011 0.000121 0.000178 df H 30.236302 21.300376 21.421808 0.000218 0.000373 0.000158 df H 29.290526 9.067566 17.440818 -0.000213 0.000086 0.000102 df H 27.182152 7.292370 19.421209 -0.000009 0.000362 0.000280 df H 29.898657 8.829161 20.775842 -0.000150 0.000082 -0.000111 df H 27.680737 7.165313 6.244748 0.000031 -0.000256 0.000237 df H 29.229569 9.668247 4.570545 0.000244 0.000307 -0.000513 df H 25.861151 9.757704 5.032526 -0.000469 -0.000223 -0.000074 df H 32.925485 22.079848 7.382009 -0.000132 -0.000135 -0.000046 df H 33.964162 19.173295 5.947150 0.000377 0.000120 0.000108 df H 33.240577 19.269070 9.261032 0.000090 -0.000234 -0.000183 df H 18.346990 12.881514 1.731560 0.000144 0.000043 0.000219 df H 18.430308 16.199808 2.440622 0.000066 0.000069 0.000037 df H 16.759460 14.080339 4.483579 0.000161 -0.000177 0.000397 df H 23.060090 3.996179 5.842881 -0.000016 -0.000202 -0.000113 df H 22.917099 2.212177 8.729901 -0.000101 -0.000082 0.000239 df H 24.824838 5.013261 8.563974 -0.000039 0.000255 -0.000166 df H 19.477491 3.406573 20.622403 0.000048 -0.000111 -0.000224 df H 20.295763 1.744829 17.775977 -0.000130 -0.000010 0.000111 df H 17.622932 3.833831 17.807524 0.000131 0.000240 0.000168 df H 22.435383 15.045670 21.958973 -0.000131 -0.000123 -0.000337 df H 21.389075 13.368137 24.714758 0.000094 0.000273 0.000114 df H 20.196001 16.472029 24.049487 0.000076 -0.000403 -0.000033 df binding energy -20.8312233Ha -566.84667eV -13072.051kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.4513216Ha Electrostatic = -0.6365929Ha Exchange-correlation = 7.3446113Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3938424Ha ===================== Total DFT-D energy = -18979.0136334Ha Total Energy Binding E Time Iter Ef -18979.013633Ha -20.8312233Ha 192.7m 15 Df binding energy extrapolated to T=0K -20.8312233 Ha -566.84667 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 206 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.857931 11.160008 9.343650 2 S 7.618273 11.730033 11.360569 3 Au 8.381572 9.838813 4.639520 4 S 7.088254 10.212369 2.607012 5 Au 9.533969 12.849444 7.006527 6 Au 11.571539 14.091422 8.545341 7 Au 7.230670 13.403239 5.456465 8 Au 7.749202 8.163746 6.982391 9 Au 5.675306 9.330228 8.521704 10 Au 8.468358 5.906856 5.436741 11 Au 12.329441 11.909644 7.008856 12 Au 14.474988 10.781025 8.284069 13 Au 11.633454 14.237732 5.734916 14 Au 14.317730 10.724279 5.466525 15 Au 7.174017 11.085864 6.981915 16 S 4.583519 8.367718 10.432372 17 S 15.579594 10.203039 3.484561 18 Au 12.721167 8.961660 7.025730 19 Au 11.573688 10.358322 9.356347 20 S 12.667042 11.137813 11.385254 21 Au 10.692071 11.477956 4.642080 22 S 11.686299 12.452164 2.642997 23 Au 12.747940 6.574185 8.563997 24 S 11.275848 16.424931 4.719949 25 S 11.279872 15.370497 10.557431 26 Au 10.488968 6.999964 6.998198 27 S 14.004919 6.207303 10.580142 28 Au 12.861467 6.453712 5.745176 29 S 14.938843 5.729093 4.705154 30 S 16.516683 9.956598 9.317938 31 Au 8.407848 5.731104 8.264202 32 S 6.687801 4.342564 9.269940 33 S 7.378221 5.108214 3.451057 34 S 7.118348 14.701469 3.433362 35 Au 9.501949 8.411171 9.345127 36 S 9.604174 7.056174 11.368832 37 Au 10.973268 8.668985 4.653334 38 S 11.307501 7.335023 2.649190 39 Au 7.099271 13.512300 8.273858 40 Au 5.516745 9.314616 5.705024 41 S 3.823846 7.895004 4.694934 42 S 6.766882 15.667789 9.358996 43 Au 5.663016 6.368441 9.856776 44 Au 5.599994 6.501285 4.069166 45 Au 9.018164 15.497163 9.973222 46 Au 9.208490 15.543628 4.063491 47 Au 15.247390 8.089477 9.947993 48 Au 15.238012 7.971684 4.097708 49 Au 10.997241 5.289246 3.782781 50 S 10.742186 3.134154 4.717578 51 Au 11.082009 3.394018 7.025082 52 Au 10.524429 5.188318 10.260196 53 S 11.459776 3.223445 9.336239 54 Au 13.603225 13.221211 3.780178 55 S 15.576053 14.085059 4.758498 56 Au 15.169797 14.223034 7.070748 57 Au 13.850035 12.857370 10.291295 58 S 15.096009 14.641335 9.379463 59 Au 5.466047 11.506818 3.723326 60 S 3.732000 12.817944 4.646912 61 Au 3.786928 12.407944 6.957749 62 Au 5.563354 11.890884 10.216868 63 S 3.416065 12.112450 9.257362 64 Au 10.005868 9.986372 6.994457 65 C 3.197079 8.594516 3.110925 66 C 6.887188 3.379019 3.829407 67 C 2.836649 8.174179 9.892666 68 C 7.204264 3.612604 10.878464 69 C 2.795910 13.752781 9.804564 70 C 2.161682 12.015698 4.130451 71 C 8.084336 11.447131 1.680020 72 C 7.513583 10.142795 12.278671 73 C 5.846245 15.517158 10.945378 74 C 11.999274 17.022782 10.196616 75 C 12.215809 16.628000 3.151419 76 C 5.897012 16.030240 3.777150 77 C 12.256052 10.989489 1.690880 78 C 15.666176 15.849729 4.253299 79 C 16.835858 14.397725 9.916818 80 C 11.327210 12.016507 12.286734 81 C 16.895533 10.810757 10.901694 82 C 15.044219 4.733488 10.222555 83 C 14.645404 4.870660 3.103667 84 C 17.326389 10.591240 3.914099 85 C 9.739540 7.562980 1.719471 86 C 12.214096 2.175852 4.187414 87 C 10.331022 1.855007 9.817802 88 C 11.024449 7.771563 12.284437 89 H 2.979612 7.765385 2.426879 90 H 3.923583 9.278928 2.658399 91 H 2.270121 9.134087 3.339054 92 H 6.375671 3.312541 4.795475 93 H 7.807071 2.780976 3.848564 94 H 6.226322 3.031829 3.025027 95 H 2.320979 7.545748 10.629852 96 H 2.776533 7.718095 8.898791 97 H 2.394223 9.177525 9.875210 98 H 7.509087 2.576342 10.684242 99 H 6.338848 3.617445 11.551891 100 H 8.036814 4.169110 11.324184 101 H 2.772539 13.756004 10.900908 102 H 1.780837 13.876773 9.408894 103 H 3.440530 14.554644 9.434873 104 H 2.073101 11.015465 4.564996 105 H 2.150728 11.959204 3.034769 106 H 1.336374 12.648673 4.479761 107 H 7.446214 11.883410 0.901944 108 H 8.925092 10.911588 1.221830 109 H 8.464113 12.234247 2.338070 110 H 8.511438 9.935399 12.684493 111 H 7.203683 9.315563 11.632344 112 H 6.795845 10.271117 13.098384 113 H 5.955630 14.516632 11.379440 114 H 4.789294 15.716560 10.729649 115 H 6.225053 16.277826 11.638374 116 H 11.635010 17.420817 9.243922 117 H 13.088116 16.897210 10.157276 118 H 11.723570 17.695499 11.018575 119 H 11.594342 17.177048 2.433723 120 H 12.510056 15.657410 2.736266 121 H 13.110450 17.216641 3.389525 122 H 4.908000 15.556880 3.796306 123 H 5.951223 16.761710 2.960523 124 H 6.097785 16.518994 4.735646 125 H 12.906833 11.334102 0.878320 126 H 11.364074 10.504260 1.275554 127 H 12.792655 10.280283 2.328128 128 H 15.696630 15.887027 3.157674 129 H 16.592449 16.268562 4.666466 130 H 14.803907 16.404397 4.633360 131 H 17.427422 15.237026 9.528725 132 H 17.234556 13.451350 9.539427 133 H 16.853517 14.408702 11.013523 134 H 10.664028 11.253927 12.713689 135 H 10.753039 12.669790 11.623319 136 H 11.786402 12.606550 13.089101 137 H 17.641142 11.585467 10.684252 138 H 17.324488 10.082192 11.600112 139 H 16.000362 11.271674 11.335933 140 H 15.499879 4.798349 9.229283 141 H 14.384175 3.858956 10.277261 142 H 15.821688 4.672191 10.994102 143 H 14.648015 3.791720 3.304578 144 H 15.467622 5.116216 2.418629 145 H 13.685132 5.163554 2.663098 146 H 17.423417 11.684153 3.906391 147 H 17.973061 10.146071 3.147096 148 H 17.590156 10.196753 4.900727 149 H 9.708809 6.816603 0.916302 150 H 9.752899 8.572569 1.291522 151 H 8.868724 7.450995 2.372608 152 H 12.202874 2.114687 3.091919 153 H 12.127207 1.170634 4.619665 154 H 13.136739 2.652903 4.531860 155 H 10.307044 1.802681 10.912906 156 H 10.740055 0.923324 9.406642 157 H 9.325654 2.028776 9.423336 158 H 11.872293 7.961826 11.620188 159 H 11.318611 7.074113 13.078487 160 H 10.687264 8.716622 12.726440 ---------------------------------------------------------------------- Energy is -20.831223332 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.333 4.544 Dihedral: 7 39 9 40 -6.191 -5.496 Dihedral: 40 9 31 10 5.884 5.258 Dihedral: 10 31 23 28 -6.101 -5.341 Dihedral: 28 23 12 14 5.580 4.829 Dihedral: 14 12 6 13 -6.078 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 206 -18979.0136334 -0.0000946 0.001155 0.025163 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619713Ha -20.4373029Ha 1.44E-02 192.7m 1 Ef -18978.613066Ha -20.4306558Ha 1.12E-02 192.8m 2 Ef -18978.620673Ha -20.4382630Ha 2.48E-03 192.8m 3 Ef -18978.619974Ha -20.4375640Ha 1.23E-03 192.9m 4 Ef -18978.619857Ha -20.4374465Ha 8.18E-04 192.9m 5 Ef -18978.619819Ha -20.4374088Ha 5.59E-04 193.0m 6 Ef -18978.619816Ha -20.4374060Ha 9.07E-05 193.0m 7 Ef -18978.619836Ha -20.4374264Ha 3.76E-05 193.1m 8 Ef -18978.619840Ha -20.4374303Ha 1.86E-05 193.1m 9 Ef -18978.619842Ha -20.4374316Ha 1.04E-05 193.2m 10 Ef -18978.619843Ha -20.4374328Ha 5.33E-06 193.2m 11 Ef -18978.619844Ha -20.4374337Ha 2.43E-06 193.3m 12 Ef -18978.619844Ha -20.4374343Ha 1.06E-06 193.3m 13 Ef -18978.619844Ha -20.4374344Ha 6.25E-07 193.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16887Ha -4.595eV Energy of Lowest Unoccupied Molecular Orbital: -0.11580Ha -3.151eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.737054 21.088684 17.656849 0.000022 -0.000549 0.000106 df S 14.393732 22.164195 21.468213 -0.000076 -0.000122 -0.000181 df Au 15.839931 18.593026 8.764330 0.000338 -0.000170 -0.000020 df S 13.391383 19.298316 4.925207 -0.000527 0.000218 -0.000451 df Au 18.016301 24.278783 13.239863 -0.000094 -0.000039 -0.000143 df Au 21.869115 26.629699 16.141312 0.002039 0.003236 -0.000746 df Au 13.662012 25.327042 10.313911 -0.003199 0.002397 0.000467 df Au 14.644902 15.427563 13.195032 -0.000275 0.000208 -0.000191 df Au 10.724548 17.627486 16.100508 -0.004121 -0.000308 0.000145 df Au 16.005342 11.161492 10.277128 -0.001089 -0.003863 -0.000490 df Au 23.297901 22.501117 13.241330 -0.000383 0.000291 0.000021 df Au 27.355122 20.372963 15.653085 -0.004122 -0.000473 0.000117 df Au 21.983570 26.903430 10.834206 -0.001672 -0.004039 0.000388 df Au 27.055165 20.266355 10.326589 0.004179 0.001338 -0.000586 df Au 13.557015 20.948142 13.192587 0.000022 0.000366 -0.000041 df S 8.651020 15.818242 19.708124 -0.000103 0.000023 -0.000121 df S 29.449584 19.287215 6.585755 -0.000558 -0.000592 0.000010 df Au 24.039582 16.936867 13.276761 -0.000162 -0.000035 0.000010 df Au 21.870134 19.571128 17.682096 0.000054 0.000006 0.000043 df S 23.932912 21.050534 21.511503 0.000365 -0.000134 -0.000252 df Au 20.204596 21.686453 8.770880 -0.000140 -0.000589 -0.000236 df S 22.091148 23.529283 4.998244 0.000427 0.000215 0.000129 df Au 24.094687 12.425376 16.182201 0.002785 -0.003963 0.000273 df S 21.304644 31.031926 8.907126 0.000225 0.000072 -0.000592 df S 21.323752 29.049430 19.940627 -0.000311 -0.000161 0.000203 df Au 19.821821 13.225561 13.226707 0.000429 -0.000339 -0.000424 df S 26.467085 11.719108 19.991003 0.000025 -0.000060 0.000559 df Au 24.305459 12.196071 10.853570 -0.003494 0.003252 -0.000417 df S 28.228247 10.833808 8.881215 0.000342 0.000257 0.000334 df S 31.206431 18.812772 17.618658 0.000237 0.000522 0.000446 df Au 15.886399 10.825860 15.620458 0.000930 0.003436 0.000707 df S 12.634722 8.214735 17.527882 0.000476 0.000480 0.000207 df S 13.942815 9.642093 6.528029 0.000045 0.000228 0.000134 df S 13.440555 27.785843 6.495026 0.000657 -0.000178 -0.000243 df Au 17.952464 15.891970 17.662589 -0.000313 0.000308 0.000358 df S 18.155516 13.329917 21.487026 -0.000326 0.000274 0.000116 df Au 20.732563 16.378418 8.796757 0.000007 0.000312 -0.000119 df S 21.363644 13.858834 5.010233 0.000408 0.000083 0.000770 df Au 13.414718 25.533320 15.637605 0.002536 -0.002772 0.000079 df Au 10.425143 17.602434 10.778419 0.004115 0.000835 0.000223 df S 7.230989 14.919013 8.860906 0.000234 -0.000543 0.000405 df S 12.791429 29.604657 17.695820 0.000168 -0.000101 0.000357 df Au 10.692469 12.039957 18.628613 0.000184 -0.000314 0.000398 df Au 10.583864 12.279166 7.687815 -0.000221 -0.000020 -0.000180 df Au 17.049367 29.285563 18.845105 0.000058 0.000091 0.000470 df Au 17.394060 29.370881 7.676590 -0.000300 -0.000005 -0.000475 df Au 28.811857 15.281175 18.802247 0.000162 -0.000019 0.000177 df Au 28.800086 15.070634 7.740847 0.000119 0.000466 -0.000378 df Au 20.782370 9.991690 7.151188 -0.000153 -0.000309 0.000028 df S 20.308207 5.919844 8.913122 0.000381 -0.000124 -0.000339 df Au 20.942876 6.411218 13.276198 -0.000002 -0.000235 0.000156 df Au 19.891595 9.801882 19.388054 0.000020 -0.000213 -0.000005 df S 21.650293 6.087100 17.645187 0.000433 -0.000032 0.000333 df Au 25.711053 24.983718 7.146981 -0.000305 -0.000232 -0.000312 df S 29.433896 26.626188 8.995027 0.000381 0.000052 -0.000245 df Au 28.670244 26.883216 13.362785 -0.000201 0.000102 0.000508 df Au 26.173593 24.298623 19.443464 0.000375 0.000330 -0.000037 df S 28.536243 27.667840 17.727185 -0.000195 -0.000146 0.000133 df Au 10.327435 21.744636 7.038161 -0.000076 0.000211 -0.000311 df S 7.048154 24.218815 8.781060 -0.000016 -0.000030 0.000520 df Au 7.155571 23.451496 13.147985 0.000184 0.000180 -0.000267 df Au 10.511805 22.469984 19.305674 -0.000232 0.000110 0.000210 df S 6.456991 22.897500 17.492381 0.000103 -0.000107 -0.000440 df Au 18.906684 18.869607 13.219815 0.000248 0.000225 0.000069 df C 6.051949 16.239762 5.863005 -0.000374 0.000437 -0.000690 df C 13.015801 6.376173 7.253237 0.000173 0.000176 -0.000393 df C 5.353083 15.449385 18.677275 0.000199 -0.000037 0.000316 df C 13.610598 6.842744 20.570261 -0.000216 0.000133 -0.000154 df C 5.295126 26.001113 18.525332 0.000091 0.000412 0.000198 df C 4.086169 22.690811 7.810325 0.000241 -0.000212 -0.000060 df C 15.274831 21.630060 3.176059 0.000517 0.000219 -0.000197 df C 14.196167 19.165040 23.199758 0.000128 0.000103 -0.000084 df C 11.059029 29.316326 20.695793 0.000271 -0.000162 -0.000318 df C 22.682233 32.172792 19.257785 -0.000064 0.000077 0.000205 df C 23.077210 31.416224 5.942999 -0.000279 -0.000021 0.000145 df C 11.134784 30.299309 7.154955 -0.000040 0.000156 -0.000162 df C 23.166401 20.766851 3.197639 -0.000136 0.000170 -0.000301 df C 29.591573 29.958764 8.040758 -0.000118 0.000220 -0.000022 df C 31.822510 27.194213 18.736559 -0.000002 -0.000175 -0.000032 df C 21.402814 22.710735 23.215623 -0.001033 0.000354 0.000380 df C 31.915353 20.421640 20.615182 -0.000275 -0.000462 -0.000763 df C 28.430154 8.939103 19.307766 0.000166 -0.000359 -0.000052 df C 27.670433 9.218768 5.849241 0.000052 -0.000039 -0.000158 df C 32.746793 20.020567 7.409244 0.000092 -0.000057 -0.000195 df C 18.400782 14.290502 3.251985 -0.000823 0.000287 -0.000438 df C 23.096191 4.116414 7.916024 -0.000151 0.000046 0.000034 df C 19.506914 3.506184 18.549485 -0.000343 -0.000637 -0.000089 df C 20.840194 14.686091 23.212242 -0.000109 -0.000165 -0.000104 df H 5.645348 14.671503 4.571910 0.000112 0.000260 0.000251 df H 7.428515 17.531824 5.013173 -0.000305 0.000083 -0.000056 df H 4.298541 17.257816 6.288734 0.000112 0.000015 0.000164 df H 12.045647 6.257310 9.076969 -0.000063 0.000085 -0.000221 df H 14.754412 5.247579 7.296738 0.000149 0.000070 -0.000029 df H 11.770819 5.714145 5.733048 0.000129 -0.000341 -0.000095 df H 4.374170 14.264556 20.069588 -0.000216 0.000050 -0.000136 df H 5.249296 14.582141 16.801559 0.000168 -0.000156 0.000148 df H 4.516203 17.344641 18.636279 0.000416 -0.000110 -0.000048 df H 14.185759 4.883074 20.210472 0.000062 -0.000215 -0.000078 df H 11.977816 6.856219 21.846117 -0.000040 0.000187 -0.000113 df H 15.184613 7.896547 21.407597 0.000070 -0.000265 -0.000003 df H 5.250811 26.008951 20.597318 0.000034 -0.000026 0.000030 df H 3.377487 26.240971 17.777948 0.000384 0.000138 0.000322 df H 6.516349 27.513738 17.825706 -0.000136 -0.000191 0.000136 df H 3.924622 20.800652 8.633549 -0.000165 -0.000033 0.000169 df H 4.063663 22.582305 5.739687 -0.000014 -0.000144 -0.000308 df H 2.523277 23.882725 8.471311 0.000113 0.000141 0.000013 df H 14.071738 22.451164 1.701849 -0.000213 -0.000276 0.000393 df H 16.866734 20.618982 2.314616 0.000143 -0.000170 0.000161 df H 15.988974 23.120574 4.417775 -0.000031 0.000000 0.000025 df H 16.083214 18.771609 23.964908 0.000411 -0.000026 -0.000008 df H 13.609601 17.602415 21.976740 -0.000120 -0.000445 -0.000235 df H 12.840250 19.404432 24.750848 -0.000152 0.000114 0.000112 df H 11.268823 27.425609 21.514568 -0.000189 -0.000039 0.000021 df H 9.059968 29.692215 20.295638 -0.000442 0.000087 -0.000167 df H 11.776902 30.752192 22.006404 -0.000099 -0.000123 -0.000046 df H 21.991451 32.922508 17.457011 -0.000140 0.000068 0.000121 df H 24.740337 31.936089 19.182785 -0.000299 -0.000035 -0.000113 df H 22.160645 33.444718 20.811192 0.000105 0.000051 0.000130 df H 21.899387 32.450075 4.587101 0.000043 -0.000064 -0.000074 df H 23.635634 29.582385 5.159908 -0.000081 0.000150 0.000392 df H 24.766042 32.534535 6.386170 0.000187 -0.000048 0.000399 df H 9.264566 29.407622 7.196108 0.000292 -0.000103 0.000063 df H 11.235796 31.679930 5.610683 -0.000157 0.000006 0.000069 df H 11.523450 31.223045 8.964100 0.000250 0.000103 -0.000275 df H 24.404213 21.417158 1.666586 0.000255 -0.000182 -0.000230 df H 21.479871 19.855642 2.405129 -0.000509 -0.000313 -0.000034 df H 24.174996 19.419457 4.399385 0.000015 0.000273 0.000188 df H 29.646518 30.031444 5.969271 0.000249 -0.000086 -0.000313 df H 31.340168 30.757722 8.820166 0.000012 0.000110 -0.000109 df H 27.960395 31.004767 8.760042 0.000008 -0.000104 0.000202 df H 32.943897 28.776843 18.000263 0.000223 0.000252 0.000041 df H 32.568194 25.403770 18.019649 0.000093 -0.000142 0.000062 df H 31.859056 27.212687 20.809332 -0.000097 0.000230 0.000216 df H 20.148102 21.269696 24.018193 -0.000012 0.000063 -0.000219 df H 20.318618 23.947498 21.964964 0.000182 0.000080 0.000148 df H 22.270666 23.821999 24.733506 -0.000157 -0.000117 -0.000378 df H 33.322585 21.888512 20.210274 0.000070 0.000092 -0.000055 df H 32.726540 19.042988 21.932647 -0.000043 0.000151 0.000177 df H 30.221455 21.287079 21.437311 0.000187 0.000334 0.000241 df H 29.287577 9.064914 17.429981 -0.000317 0.000099 0.000305 df H 27.183898 7.286356 19.410850 0.000046 0.000572 0.000279 df H 29.901621 8.821946 20.762355 -0.000326 0.000152 -0.000281 df H 27.674903 7.179374 6.222600 0.000077 -0.000086 0.000186 df H 29.223753 9.687416 4.557556 -0.000038 0.000288 -0.000262 df H 25.857241 9.777820 5.019039 -0.000252 -0.000210 -0.000027 df H 32.931440 22.085955 7.398364 -0.000064 -0.000096 -0.000073 df H 33.974523 19.182111 5.962513 0.000457 0.000113 0.000017 df H 33.238508 19.272095 9.274385 0.000061 -0.000249 -0.000159 df H 18.344873 12.886498 1.729124 0.000077 0.000252 0.000304 df H 18.424232 16.200427 2.450195 0.000048 -0.000200 0.000128 df H 16.756076 14.073057 4.484692 0.000435 -0.000104 0.000223 df H 23.076266 4.001321 5.845973 -0.000068 -0.000059 -0.000076 df H 22.937715 2.217448 8.735432 -0.000095 -0.000066 0.000327 df H 24.835449 5.024787 8.567725 -0.000176 0.000213 -0.000209 df H 19.460639 3.407861 20.618301 0.000098 0.000015 -0.000433 df H 20.273146 1.743719 17.771727 -0.000294 0.000138 0.000171 df H 17.608999 3.840470 17.803400 0.000342 0.000094 0.000256 df H 22.440075 15.047711 21.953748 0.000022 -0.000140 -0.000404 df H 21.403161 13.370165 24.712498 0.000224 0.000194 0.000205 df H 20.200864 16.472342 24.047273 -0.000067 -0.000130 0.000039 df binding energy -20.8313047Ha -566.84888eV -13072.102kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.4911426Ha Electrostatic = -0.5985952Ha Exchange-correlation = 7.3463811Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3938702Ha ===================== Total DFT-D energy = -18979.0137147Ha Total Energy Binding E Time Iter Ef -18979.013715Ha -20.8313047Ha 193.6m 15 Df binding energy extrapolated to T=0K -20.8313047 Ha -566.84888 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 207 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.856867 11.159651 9.343602 2 S 7.616835 11.728787 11.360489 3 Au 8.382130 9.839006 4.637884 4 S 7.086415 10.212229 2.606307 5 Au 9.533816 12.847779 7.006234 6 Au 11.572637 14.091830 8.541615 7 Au 7.229625 13.402494 5.457887 8 Au 7.749748 8.163915 6.982510 9 Au 5.675187 9.328064 8.520022 10 Au 8.469662 5.906407 5.438422 11 Au 12.328718 11.907078 7.007010 12 Au 14.475707 10.780908 8.283256 13 Au 11.633204 14.236682 5.733215 14 Au 14.316977 10.724493 5.464595 15 Au 7.174063 11.085279 6.981217 16 S 4.577923 8.370653 10.429090 17 S 15.584049 10.206355 3.485031 18 Au 12.721199 8.962604 7.025759 19 Au 11.573177 10.356595 9.356962 20 S 12.664751 11.139463 11.383397 21 Au 10.691812 11.475977 4.641350 22 S 11.690132 12.451160 2.644957 23 Au 12.750359 6.575226 8.563252 24 S 11.273932 16.421388 4.713448 25 S 11.284044 15.372296 10.552125 26 Au 10.489256 6.998665 6.999272 27 S 14.005778 6.201485 10.578783 28 Au 12.861895 6.453883 5.743462 29 S 14.937745 5.733004 4.699737 30 S 16.513732 9.955290 9.323392 31 Au 8.406720 5.728798 8.265990 32 S 6.686007 4.347051 9.275356 33 S 7.378220 5.102376 3.454484 34 S 7.112435 14.703635 3.437020 35 Au 9.500035 8.409668 9.346639 36 S 9.607485 7.053888 11.370445 37 Au 10.971200 8.667086 4.655043 38 S 11.305153 7.333779 2.651301 39 Au 7.098763 13.511651 8.275064 40 Au 5.516748 9.314807 5.703693 41 S 3.826475 7.894802 4.688989 42 S 6.768933 15.666110 9.364224 43 Au 5.658211 6.371271 9.857837 44 Au 5.600740 6.497855 4.068216 45 Au 9.022137 15.497253 9.972400 46 Au 9.204540 15.542401 4.062276 47 Au 15.246578 8.086450 9.949721 48 Au 15.240349 7.975036 4.096280 49 Au 10.997557 5.287375 3.784246 50 S 10.746640 3.132646 4.716621 51 Au 11.082492 3.392670 7.025462 52 Au 10.526179 5.186933 10.259716 53 S 11.456842 3.221155 9.337431 54 Au 13.605703 13.220814 3.782020 55 S 15.575747 14.089972 4.759963 56 Au 15.171640 14.225986 7.071282 57 Au 13.850469 12.858277 10.289038 58 S 15.100730 14.641191 9.380822 59 Au 5.465043 11.506766 3.724435 60 S 3.729723 12.816045 4.646737 61 Au 3.786565 12.409997 6.957614 62 Au 5.562608 11.890604 10.216123 63 S 3.416892 12.116835 9.256570 64 Au 10.004987 9.985366 6.995625 65 C 3.202554 8.593712 3.102569 66 C 6.887665 3.374125 3.838248 67 C 2.832730 8.175463 9.883588 68 C 7.202418 3.621024 10.885313 69 C 2.802060 13.759197 9.803183 70 C 2.162307 12.007460 4.133046 71 C 8.083092 11.446135 1.680698 72 C 7.512288 10.141702 12.276783 73 C 5.852186 15.513532 10.951742 74 C 12.002921 17.025108 10.190781 75 C 12.211933 16.624750 3.144900 76 C 5.892274 16.033704 3.786239 77 C 12.259132 10.989344 1.692117 78 C 15.659186 15.853495 4.254986 79 C 16.839747 14.390558 9.914960 80 C 11.325881 12.018003 12.285179 81 C 16.888878 10.806666 10.909085 82 C 15.044590 4.730370 10.217230 83 C 14.642562 4.878362 3.095285 84 C 17.328857 10.594428 3.920803 85 C 9.737275 7.562208 1.720876 86 C 12.221978 2.178312 4.188979 87 C 10.322614 1.855392 9.815965 88 C 11.028156 7.771545 12.283389 89 H 2.987389 7.763825 2.419351 90 H 3.931001 9.277442 2.652857 91 H 2.274690 9.132443 3.327855 92 H 6.374282 3.311226 4.803325 93 H 7.807699 2.776899 3.861268 94 H 6.228849 3.023796 3.033798 95 H 2.314711 7.548478 10.620369 96 H 2.777808 7.716537 8.891002 97 H 2.389872 9.178389 9.861894 98 H 7.506781 2.584011 10.694921 99 H 6.338387 3.628155 11.560467 100 H 8.035351 4.178673 11.328412 101 H 2.778610 13.763344 10.899631 102 H 1.787289 13.886124 9.407685 103 H 3.448303 14.559643 9.432957 104 H 2.076821 11.007231 4.568677 105 H 2.150398 11.950041 3.037312 106 H 1.335261 12.638194 4.482825 107 H 7.446443 11.880644 0.900580 108 H 8.925491 10.911095 1.224842 109 H 8.461001 12.234881 2.337786 110 H 8.510870 9.933508 12.681683 111 H 7.201891 9.314797 11.629590 112 H 6.794768 10.268383 13.097585 113 H 5.963204 14.513007 11.385019 114 H 4.794329 15.712444 10.739989 115 H 6.232068 16.273359 11.645287 116 H 11.637375 17.421841 9.237852 117 H 13.092022 16.899851 10.151093 118 H 11.726908 17.698183 11.012808 119 H 11.588656 17.171840 2.427389 120 H 12.507439 15.654324 2.730506 121 H 13.105625 17.216535 3.379416 122 H 4.902597 15.561844 3.808016 123 H 5.945727 16.764297 2.969046 124 H 6.097947 16.522524 4.743598 125 H 12.914153 11.333472 0.881919 126 H 11.366658 10.507153 1.272740 127 H 12.792857 10.276334 2.328054 128 H 15.688261 15.891956 3.158802 129 H 16.584503 16.276285 4.667431 130 H 14.796004 16.407016 4.635615 131 H 17.433160 15.228050 9.525329 132 H 17.234346 13.443096 9.535587 133 H 16.859086 14.400334 11.011824 134 H 10.661916 11.255438 12.709880 135 H 10.752149 12.672470 11.623358 136 H 11.785129 12.606059 13.088408 137 H 17.633553 11.582902 10.694816 138 H 17.318139 10.077115 11.606257 139 H 15.992506 11.264637 11.344136 140 H 15.498318 4.796946 9.223549 141 H 14.385100 3.855774 10.271780 142 H 15.823256 4.668373 10.986965 143 H 14.644928 3.799161 3.292858 144 H 15.464544 5.126360 2.411755 145 H 13.683063 5.174200 2.655961 146 H 17.426567 11.687384 3.915046 147 H 17.978543 10.150736 3.155226 148 H 17.589061 10.198353 4.907793 149 H 9.707689 6.819241 0.915013 150 H 9.749683 8.572897 1.296587 151 H 8.866934 7.447141 2.373197 152 H 12.211434 2.117408 3.093556 153 H 12.138116 1.173423 4.622592 154 H 13.142354 2.659003 4.533845 155 H 10.298127 1.803363 10.910735 156 H 10.728087 0.922737 9.404393 157 H 9.318281 2.032289 9.421153 158 H 11.874776 7.962906 11.617423 159 H 11.326065 7.075187 13.077291 160 H 10.689837 8.716788 12.725269 ---------------------------------------------------------------------- Energy is -20.831304665 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.310 4.544 Dihedral: 7 39 9 40 -6.195 -5.496 Dihedral: 40 9 31 10 5.915 5.258 Dihedral: 10 31 23 28 -6.137 -5.341 Dihedral: 28 23 12 14 5.578 4.829 Dihedral: 14 12 6 13 -6.056 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 207 -18979.0137147 -0.0000813 0.001033 0.031103 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619691Ha -20.4372812Ha 1.44E-02 193.7m 1 Ef -18978.613062Ha -20.4306518Ha 1.12E-02 193.7m 2 Ef -18978.620675Ha -20.4382645Ha 2.48E-03 193.8m 3 Ef -18978.619981Ha -20.4375714Ha 1.24E-03 193.8m 4 Ef -18978.619863Ha -20.4374531Ha 8.26E-04 193.9m 5 Ef -18978.619824Ha -20.4374142Ha 5.62E-04 193.9m 6 Ef -18978.619820Ha -20.4374104Ha 9.07E-05 194.0m 7 Ef -18978.619841Ha -20.4374307Ha 3.75E-05 194.0m 8 Ef -18978.619844Ha -20.4374343Ha 1.85E-05 194.1m 9 Ef -18978.619846Ha -20.4374357Ha 1.04E-05 194.1m 10 Ef -18978.619847Ha -20.4374371Ha 4.35E-06 194.2m 11 Ef -18978.619848Ha -20.4374380Ha 1.99E-06 194.2m 12 Ef -18978.619848Ha -20.4374384Ha 8.92E-07 194.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16886Ha -4.595eV Energy of Lowest Unoccupied Molecular Orbital: -0.11581Ha -3.151eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.734378 21.087962 17.656543 -0.000047 -0.000483 0.000085 df S 14.391420 22.159394 21.469288 -0.000087 -0.000290 -0.000080 df Au 15.840311 18.593698 8.761139 0.000396 -0.000083 -0.000160 df S 13.389934 19.299085 4.923930 -0.000381 0.000331 -0.000649 df Au 18.015910 24.276718 13.239061 -0.000134 -0.000106 -0.000161 df Au 21.871249 26.631063 16.135778 0.001925 0.003462 -0.000414 df Au 13.660918 25.326526 10.315888 -0.003151 0.002433 0.000357 df Au 14.646339 15.426961 13.195562 -0.000170 0.000281 -0.000125 df Au 10.724588 17.623753 16.096370 -0.004087 -0.000431 0.000210 df Au 16.008062 11.160070 10.280723 -0.000964 -0.003744 -0.000305 df Au 23.296959 22.496363 13.237877 -0.000281 0.000014 -0.000112 df Au 27.355587 20.372609 15.652566 -0.004151 -0.000493 0.000050 df Au 21.983191 26.901265 10.829673 -0.001636 -0.003897 0.000326 df Au 27.053866 20.267066 10.324033 0.004094 0.001344 -0.000598 df Au 13.557608 20.946197 13.190914 0.000066 0.000319 -0.000072 df S 8.638327 15.825954 19.700439 0.000187 -0.000012 -0.000203 df S 29.459954 19.297100 6.587694 -0.000347 -0.000455 -0.000028 df Au 24.040184 16.938280 13.276660 -0.000106 0.000123 0.000068 df Au 21.869160 19.569341 17.682822 0.000243 -0.000002 0.000166 df S 23.926467 21.055802 21.508822 -0.000119 -0.000071 -0.000093 df Au 20.204322 21.682968 8.769564 -0.000172 -0.000620 -0.000239 df S 22.097628 23.525134 5.000195 0.000443 0.000213 0.000115 df Au 24.098362 12.427485 16.179922 0.002888 -0.003884 0.000442 df S 21.300632 31.024166 8.893118 0.000078 -0.000090 -0.000771 df S 21.334177 29.053123 19.930418 -0.000395 -0.000301 -0.000108 df Au 19.821720 13.223790 13.229063 0.000259 -0.000285 -0.000464 df S 26.467764 11.706459 19.986650 0.000234 -0.000503 0.000337 df Au 24.306970 12.196821 10.849794 -0.003290 0.003110 -0.000589 df S 28.224600 10.841898 8.866784 0.000267 0.000562 0.000398 df S 31.198754 18.810070 17.631484 0.000134 0.000297 0.000328 df Au 15.885386 10.822518 15.624053 0.000862 0.003217 0.000739 df S 12.631880 8.223824 17.541706 0.000545 0.000704 0.000214 df S 13.943658 9.628224 6.535197 -0.000084 0.000199 -0.000042 df S 13.426243 27.790143 6.502758 0.000848 -0.000242 -0.000216 df Au 17.950196 15.889157 17.664416 -0.000372 0.000286 0.000281 df S 18.164392 13.326677 21.490075 -0.000242 0.000082 0.000156 df Au 20.729116 16.374083 8.799999 -0.000029 0.000263 -0.000086 df S 21.357052 13.855942 5.012578 0.000222 0.000068 0.000751 df Au 13.413518 25.530961 15.640619 0.002419 -0.002772 0.000121 df Au 10.425790 17.602038 10.774057 0.004039 0.000913 0.000218 df S 7.236713 14.919706 8.846214 0.000360 -0.000502 0.000240 df S 12.795638 29.599538 17.708441 0.000120 -0.000101 0.000465 df Au 10.683677 12.047977 18.631072 0.000104 -0.000308 0.000365 df Au 10.586897 12.271888 7.685701 -0.000260 -0.000009 -0.000146 df Au 17.058139 29.283914 18.844309 0.000255 0.000047 0.000470 df Au 17.386059 29.367303 7.674154 -0.000240 -0.000029 -0.000398 df Au 28.808076 15.275035 18.806041 0.000240 0.000145 0.000166 df Au 28.803701 15.078632 7.737869 0.000095 0.000168 -0.000263 df Au 20.782873 9.988146 7.153721 -0.000076 -0.000421 0.000159 df S 20.318120 5.916051 8.911969 0.000266 0.000118 -0.000523 df Au 20.943884 6.408140 13.277237 0.000005 -0.000213 0.000209 df Au 19.894834 9.799347 19.388131 0.000061 -0.000257 -0.000089 df S 21.642394 6.081245 17.647935 0.000443 0.000253 0.000599 df Au 25.715223 24.984018 7.149349 -0.000181 -0.000187 -0.000262 df S 29.431504 26.637832 8.997007 0.000231 0.000256 -0.000052 df Au 28.674212 26.889024 13.362850 -0.000149 0.000079 0.000166 df Au 26.173923 24.300802 19.440019 0.000389 0.000293 -0.000107 df S 28.547850 27.667154 17.729670 0.000077 -0.000014 0.000200 df Au 10.325676 21.744187 7.039752 -0.000181 0.000237 -0.000172 df S 7.042571 24.213937 8.779337 -0.000014 -0.000059 0.000402 df Au 7.155230 23.455923 13.148283 0.000162 0.000185 -0.000113 df Au 10.510934 22.469454 19.305146 -0.000293 0.000129 0.000145 df S 6.458565 22.908649 17.492344 0.000193 -0.000098 -0.000499 df Au 18.904726 18.867787 13.221621 0.000195 0.000216 0.000158 df C 6.065642 16.237718 5.844002 -0.000455 0.000461 -0.000736 df C 13.017208 6.364632 7.273761 0.000123 -0.000028 -0.000264 df C 5.343958 15.452332 18.655160 0.000057 -0.000030 0.000151 df C 13.607502 6.861332 20.588665 -0.000122 0.000075 -0.000340 df C 5.309483 26.017397 18.522295 0.000189 -0.000030 0.000204 df C 4.086102 22.671384 7.816372 0.000399 -0.000004 -0.000097 df C 15.273473 21.630446 3.178663 0.000204 0.000001 0.000111 df C 14.193171 19.159006 23.195258 0.000073 0.000436 -0.000316 df C 11.072513 29.307182 20.712929 0.000118 -0.000171 -0.000554 df C 22.689986 32.177304 19.243806 -0.000102 0.000029 0.000144 df C 23.068706 31.407720 5.926556 -0.000172 -0.000032 0.000401 df C 11.124912 30.306355 7.175294 -0.000198 0.000222 -0.000031 df C 23.173618 20.763623 3.200467 -0.000293 0.000367 0.000170 df C 29.575250 29.969231 8.044484 -0.000102 -0.000612 -0.000001 df C 31.832482 27.177319 18.732680 -0.000229 0.000033 0.000061 df C 21.398625 22.715915 23.210268 -0.000613 0.000270 0.000205 df C 31.899951 20.413763 20.634498 -0.000123 -0.000175 -0.000571 df C 28.430192 8.932079 19.295280 -0.000062 0.000025 0.000045 df C 27.663629 9.236655 5.828578 -0.000024 -0.000249 -0.000476 df C 32.752692 20.028135 7.425468 -0.000174 -0.000119 -0.000130 df C 18.394392 14.288036 3.256846 -0.000610 0.000171 -0.000268 df C 23.115390 4.122209 7.919971 -0.000066 -0.000186 -0.000071 df C 19.486478 3.507330 18.545341 -0.000230 -0.000638 -0.000042 df C 20.850916 14.687172 23.208672 -0.000222 -0.000270 -0.000172 df H 5.664618 14.668191 4.552670 0.000044 0.000236 0.000257 df H 7.445809 17.529888 5.000036 -0.000155 0.000076 0.000049 df H 4.308991 17.253655 6.262343 0.000011 -0.000001 0.000162 df H 12.042916 6.253959 9.095365 -0.000012 0.000127 -0.000314 df H 14.756463 5.237864 7.325735 0.000104 0.000124 -0.000042 df H 11.777079 5.696543 5.752568 0.000211 -0.000255 -0.000080 df H 4.360608 14.270594 20.047260 -0.000226 0.000039 -0.000037 df H 5.251833 14.578901 16.781968 0.000240 -0.000176 0.000169 df H 4.505196 17.346677 18.605176 0.000365 -0.000089 -0.000031 df H 14.178661 4.898968 20.237344 0.000009 -0.000210 -0.000010 df H 11.976959 6.882350 21.867993 -0.000083 0.000143 0.000073 df H 15.183672 7.916914 21.419361 0.000000 -0.000219 -0.000020 df H 5.265613 26.028571 20.594695 0.000027 0.000018 0.000164 df H 3.391784 26.264384 17.775547 0.000198 0.000192 0.000262 df H 6.535592 27.526675 17.820596 0.000029 0.000151 0.000047 df H 3.932516 20.781488 8.643804 -0.000248 -0.000279 0.000245 df H 4.061616 22.558627 5.745872 0.000024 -0.000151 -0.000329 df H 2.519024 23.858372 8.476900 0.000079 0.000166 0.000035 df H 14.074016 22.449190 1.700149 -0.000163 -0.000276 0.000391 df H 16.869290 20.621582 2.320961 0.000209 -0.000193 0.000091 df H 15.984225 23.123623 4.419356 0.000027 0.000026 -0.000007 df H 16.081125 18.763003 23.958324 0.000596 -0.000027 0.000033 df H 13.605163 17.598537 21.969751 -0.000168 -0.000490 -0.000291 df H 12.838089 19.394744 24.748270 -0.000252 0.000071 0.000225 df H 11.284916 27.415098 21.527807 -0.000140 -0.000035 0.000027 df H 9.072320 29.684867 20.321482 -0.000393 0.000078 -0.000108 df H 11.795587 30.739935 22.024759 -0.000097 -0.000063 0.000073 df H 21.994877 32.923707 17.442886 -0.000244 0.000048 -0.000000 df H 24.748885 31.941811 19.166734 -0.000038 -0.000083 -0.000094 df H 22.168871 33.450053 20.797695 0.000035 0.000188 0.000345 df H 21.885430 32.435172 4.570016 0.000011 0.000061 -0.000102 df H 23.630885 29.573194 5.146760 -0.000105 -0.000005 0.000359 df H 24.754377 32.534653 6.361510 0.000229 0.000108 0.000264 df H 9.252714 29.418323 7.222991 0.000135 -0.000088 0.000030 df H 11.223724 31.685267 5.629398 -0.000065 -0.000081 0.000003 df H 11.524280 31.229807 8.982516 0.000287 0.000166 -0.000219 df H 24.419047 21.412226 1.673583 0.000481 -0.000175 -0.000459 df H 21.487209 19.857742 2.399829 -0.000681 -0.000341 -0.000114 df H 24.176413 19.410040 4.400827 0.000155 0.000150 0.000096 df H 29.626515 30.045682 5.972297 0.000177 0.000029 -0.000540 df H 31.321929 30.776498 8.822417 0.000247 0.000286 0.000069 df H 27.941363 31.011956 8.765815 -0.000232 0.000191 0.000280 df H 32.958829 28.755625 17.994419 0.000192 0.000261 -0.000089 df H 32.568683 25.384131 18.011096 0.000183 -0.000289 0.000016 df H 31.873154 27.192061 20.805551 -0.000130 0.000170 0.000278 df H 20.140391 21.275854 24.009031 -0.000038 0.000101 -0.000281 df H 20.315149 23.955152 21.961740 0.000144 -0.000006 0.000259 df H 22.264870 23.824147 24.730936 -0.000215 -0.000169 -0.000442 df H 33.307473 21.881585 20.235774 0.000051 -0.000015 -0.000077 df H 32.708629 19.031090 21.949313 -0.000065 0.000115 0.000164 df H 30.202756 21.274527 21.454783 0.000124 0.000263 0.000271 df H 29.284096 9.061255 17.416166 -0.000343 0.000100 0.000334 df H 27.185194 7.278232 19.397521 -0.000006 0.000596 0.000270 df H 29.904766 8.812878 20.746553 -0.000323 0.000186 -0.000290 df H 27.669840 7.196241 6.193694 0.000157 0.000022 0.000133 df H 29.215481 9.711816 4.538729 -0.000237 0.000249 -0.000088 df H 25.850645 9.800495 5.002727 -0.000077 -0.000169 0.000043 df H 32.939280 22.093660 7.419061 -0.000023 -0.000016 -0.000100 df H 33.985525 19.192286 5.981162 0.000472 0.000093 -0.000093 df H 33.236782 19.275888 9.291258 0.000043 -0.000255 -0.000109 df H 18.339758 12.890790 1.727909 0.000023 0.000345 0.000264 df H 18.413810 16.200781 2.461590 0.000008 -0.000233 0.000102 df H 16.749832 14.063846 4.488212 0.000463 -0.000059 0.000178 df H 23.097300 4.006748 5.850123 -0.000107 0.000027 -0.000024 df H 22.964747 2.223739 8.741653 -0.000061 -0.000026 0.000354 df H 24.849779 5.039266 8.572933 -0.000147 0.000215 -0.000193 df H 19.437505 3.407770 20.614026 0.000118 0.000082 -0.000433 df H 20.244039 1.741497 17.765989 -0.000376 0.000017 0.000119 df H 17.590084 3.849137 17.797130 0.000185 -0.000003 0.000174 df H 22.447483 15.050824 21.945860 0.000141 -0.000172 -0.000454 df H 21.421598 13.372536 24.707630 0.000338 0.000097 0.000276 df H 20.210105 16.473483 24.044291 -0.000193 0.000109 0.000100 df binding energy -20.8313744Ha -566.85078eV -13072.146kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.5361292Ha Electrostatic = -0.5539933Ha Exchange-correlation = 7.3467617Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3939359Ha ===================== Total DFT-D energy = -18979.0137844Ha Total Energy Binding E Time Iter Ef -18979.013784Ha -20.8313744Ha 194.5m 14 Df binding energy extrapolated to T=0K -20.8313744 Ha -566.85078 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 208 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.855451 11.159269 9.343440 2 S 7.615611 11.726246 11.361058 3 Au 8.382331 9.839361 4.636195 4 S 7.085648 10.212636 2.605631 5 Au 9.533609 12.846686 7.005809 6 Au 11.573767 14.092552 8.538686 7 Au 7.229046 13.402220 5.458933 8 Au 7.750509 8.163596 6.982791 9 Au 5.675208 9.326089 8.517832 10 Au 8.471102 5.905655 5.440325 11 Au 12.328220 11.904563 7.005183 12 Au 14.475953 10.780720 8.282981 13 Au 11.633004 14.235537 5.730816 14 Au 14.316289 10.724869 5.463243 15 Au 7.174377 11.084250 6.980331 16 S 4.571206 8.374734 10.425023 17 S 15.589536 10.211586 3.486057 18 Au 12.721517 8.963352 7.025706 19 Au 11.572661 10.355649 9.357347 20 S 12.661341 11.142251 11.381979 21 Au 10.691667 11.474133 4.640653 22 S 11.693561 12.448965 2.645989 23 Au 12.752304 6.576342 8.562046 24 S 11.271809 16.417282 4.706035 25 S 11.289560 15.374250 10.546723 26 Au 10.489202 6.997728 7.000518 27 S 14.006137 6.194791 10.576480 28 Au 12.862695 6.454280 5.741464 29 S 14.935815 5.737285 4.692100 30 S 16.509670 9.953861 9.330180 31 Au 8.406184 5.727030 8.267893 32 S 6.684503 4.351860 9.282671 33 S 7.378666 5.095037 3.458278 34 S 7.104862 14.705911 3.441111 35 Au 9.498835 8.408180 9.347607 36 S 9.612182 7.052174 11.372058 37 Au 10.969376 8.664792 4.656759 38 S 11.301665 7.332249 2.652542 39 Au 7.098128 13.510403 8.276659 40 Au 5.517091 9.314598 5.701386 41 S 3.829504 7.895169 4.681215 42 S 6.771160 15.663401 9.370903 43 Au 5.653558 6.375515 9.859139 44 Au 5.602345 6.494003 4.067098 45 Au 9.026779 15.496380 9.971979 46 Au 9.200306 15.540508 4.060987 47 Au 15.244577 8.083201 9.951728 48 Au 15.242262 7.979268 4.094704 49 Au 10.997823 5.285500 3.785586 50 S 10.751886 3.130640 4.716011 51 Au 11.083026 3.391042 7.026011 52 Au 10.527893 5.185591 10.259757 53 S 11.452661 3.218056 9.338885 54 Au 13.607910 13.220973 3.783272 55 S 15.574481 14.096134 4.761011 56 Au 15.173740 14.229059 7.071316 57 Au 13.850644 12.859431 10.287215 58 S 15.106872 14.640827 9.382138 59 Au 5.464112 11.506528 3.725276 60 S 3.726768 12.813464 4.645825 61 Au 3.786385 12.412340 6.957772 62 Au 5.562147 11.890323 10.215844 63 S 3.417726 12.122735 9.256550 64 Au 10.003950 9.984403 6.996580 65 C 3.209799 8.592630 3.092513 66 C 6.888410 3.368018 3.849109 67 C 2.827901 8.177022 9.871886 68 C 7.200780 3.630861 10.895052 69 C 2.809657 13.767814 9.801577 70 C 2.162272 11.997180 4.136246 71 C 8.082374 11.446339 1.682076 72 C 7.510703 10.138509 12.274402 73 C 5.859322 15.508693 10.960810 74 C 12.007023 17.027496 10.183384 75 C 12.207434 16.620250 3.136198 76 C 5.887050 16.037433 3.797002 77 C 12.262951 10.987636 1.693614 78 C 15.650548 15.859034 4.256958 79 C 16.845024 14.381618 9.912907 80 C 11.323665 12.020744 12.282345 81 C 16.880727 10.802498 10.919306 82 C 15.044610 4.726653 10.210622 83 C 14.638962 4.887828 3.084351 84 C 17.331978 10.598432 3.929388 85 C 9.733893 7.560903 1.723449 86 C 12.232137 2.181379 4.191068 87 C 10.311800 1.855999 9.813772 88 C 11.033829 7.772117 12.281500 89 H 2.997587 7.762072 2.409169 90 H 3.940153 9.276417 2.645905 91 H 2.280220 9.130241 3.313889 92 H 6.372837 3.309452 4.813060 93 H 7.808784 2.771758 3.876612 94 H 6.232162 3.014481 3.044128 95 H 2.307534 7.551673 10.608553 96 H 2.779150 7.714822 8.880635 97 H 2.384047 9.179466 9.845435 98 H 7.503024 2.592422 10.709141 99 H 6.337934 3.641983 11.572044 100 H 8.034853 4.189450 11.334638 101 H 2.786443 13.773727 10.898243 102 H 1.794855 13.898513 9.406415 103 H 3.458486 14.566489 9.430253 104 H 2.080998 10.997090 4.574104 105 H 2.149315 11.937511 3.040585 106 H 1.333010 12.625307 4.485782 107 H 7.447648 11.879600 0.899680 108 H 8.926844 10.912471 1.228200 109 H 8.458487 12.236494 2.338622 110 H 8.509765 9.928953 12.678199 111 H 7.199542 9.312745 11.625892 112 H 6.793624 10.263256 13.096221 113 H 5.971721 14.507445 11.392025 114 H 4.800865 15.708555 10.753665 115 H 6.241956 16.266873 11.655001 116 H 11.639188 17.422476 9.230378 117 H 13.096546 16.902878 10.142599 118 H 11.731261 17.701006 11.005666 119 H 11.581271 17.163954 2.418348 120 H 12.504926 15.649460 2.723548 121 H 13.099452 17.216597 3.366366 122 H 4.896325 15.567506 3.822242 123 H 5.939339 16.767121 2.978949 124 H 6.098386 16.526102 4.753343 125 H 12.922003 11.330862 0.885622 126 H 11.370541 10.508265 1.269935 127 H 12.793607 10.271351 2.328817 128 H 15.677677 15.899490 3.160403 129 H 16.574851 16.286221 4.668622 130 H 14.785933 16.410820 4.638670 131 H 17.441061 15.216822 9.522236 132 H 17.234605 13.432704 9.531062 133 H 16.866547 14.389419 11.009824 134 H 10.657836 11.258697 12.705032 135 H 10.750314 12.676521 11.621652 136 H 11.782062 12.607195 13.087048 137 H 17.625555 11.579236 10.708310 138 H 17.308661 10.070819 11.615076 139 H 15.982610 11.257995 11.353382 140 H 15.496476 4.795009 9.216238 141 H 14.385785 3.851474 10.264726 142 H 15.824921 4.663574 10.978603 143 H 14.642249 3.808087 3.277562 144 H 15.460167 5.139272 2.401792 145 H 13.679572 5.186198 2.647329 146 H 17.430716 11.691461 3.925998 147 H 17.984365 10.156120 3.165095 148 H 17.588147 10.200361 4.916722 149 H 9.704982 6.821512 0.914370 150 H 9.744169 8.573084 1.302617 151 H 8.863629 7.442267 2.375059 152 H 12.222565 2.120280 3.095752 153 H 12.152421 1.176752 4.625883 154 H 13.149937 2.666665 4.536601 155 H 10.285885 1.803314 10.908473 156 H 10.712684 0.921561 9.401356 157 H 9.308271 2.036875 9.417836 158 H 11.878696 7.964553 11.613249 159 H 11.335821 7.076441 13.074715 160 H 10.694727 8.717392 12.723691 ---------------------------------------------------------------------- Energy is -20.831374368 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.257 4.544 Dihedral: 7 39 9 40 -6.195 -5.496 Dihedral: 40 9 31 10 5.932 5.258 Dihedral: 10 31 23 28 -6.158 -5.341 Dihedral: 28 23 12 14 5.582 4.829 Dihedral: 14 12 6 13 -6.016 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 208 -18979.0137844 -0.0000697 0.000932 0.025613 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619739Ha -20.4373291Ha 1.44E-02 194.6m 1 Ef -18978.613049Ha -20.4306394Ha 1.12E-02 194.6m 2 Ef -18978.620646Ha -20.4382358Ha 2.48E-03 194.7m 3 Ef -18978.619955Ha -20.4375454Ha 1.23E-03 194.7m 4 Ef -18978.619839Ha -20.4374291Ha 8.20E-04 194.8m 5 Ef -18978.619802Ha -20.4373920Ha 5.63E-04 194.8m 6 Ef -18978.619799Ha -20.4373894Ha 9.06E-05 194.9m 7 Ef -18978.619820Ha -20.4374098Ha 3.74E-05 194.9m 8 Ef -18978.619824Ha -20.4374135Ha 1.85E-05 195.0m 9 Ef -18978.619825Ha -20.4374148Ha 1.04E-05 195.0m 10 Ef -18978.619826Ha -20.4374162Ha 4.50E-06 195.1m 11 Ef -18978.619827Ha -20.4374171Ha 2.12E-06 195.1m 12 Ef -18978.619828Ha -20.4374176Ha 9.21E-07 195.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16884Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11578Ha -3.150eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.732549 21.088684 17.656927 -0.000124 -0.000366 0.000045 df S 14.389674 22.157326 21.470973 -0.000083 -0.000346 -0.000025 df Au 15.840788 18.593860 8.757849 0.000345 -0.000000 -0.000323 df S 13.388759 19.298065 4.923356 -0.000214 0.000356 -0.000726 df Au 18.015532 24.275037 13.238514 -0.000193 -0.000154 -0.000175 df Au 21.872962 26.632197 16.132229 0.001812 0.003802 0.000074 df Au 13.660490 25.325147 10.316340 -0.003105 0.002581 0.000093 df Au 14.648606 15.426200 13.196047 0.000010 0.000298 -0.000025 df Au 10.725250 17.619600 16.092993 -0.004089 -0.000562 0.000313 df Au 16.010912 11.158832 10.283453 -0.000872 -0.003664 -0.000138 df Au 23.296183 22.491286 13.235344 -0.000131 -0.000318 -0.000241 df Au 27.355681 20.371595 15.652304 -0.004191 -0.000544 -0.000008 df Au 21.982800 26.898229 10.824980 -0.001623 -0.003725 0.000161 df Au 27.051752 20.267649 10.321213 0.004023 0.001338 -0.000612 df Au 13.559532 20.942656 13.189639 0.000128 0.000182 -0.000077 df S 8.628611 15.834345 19.695046 0.000469 -0.000043 -0.000247 df S 29.467168 19.304623 6.589118 -0.000009 -0.000153 -0.000099 df Au 24.040915 16.939752 13.276418 -0.000035 0.000233 0.000120 df Au 21.868530 19.566719 17.684010 0.000426 -0.000025 0.000248 df S 23.922031 21.059322 21.507181 -0.000604 0.000057 0.000119 df Au 20.204067 21.680919 8.768487 -0.000188 -0.000559 -0.000251 df S 22.102742 23.521895 5.001392 0.000321 0.000192 0.000069 df Au 24.101990 12.430917 16.177236 0.003008 -0.003791 0.000588 df S 21.296685 31.016780 8.883051 -0.000184 -0.000304 -0.000708 df S 21.342900 29.054656 19.921939 -0.000337 -0.000422 -0.000441 df Au 19.821037 13.223513 13.231874 -0.000020 -0.000204 -0.000413 df S 26.467181 11.697268 19.982428 0.000376 -0.000792 0.000105 df Au 24.308481 12.199062 10.846036 -0.003029 0.003029 -0.000745 df S 28.220205 10.846288 8.854776 0.000092 0.000733 0.000286 df S 31.192103 18.807687 17.641409 -0.000019 0.000019 0.000047 df Au 15.885201 10.820965 15.626481 0.000946 0.003202 0.000636 df S 12.628048 8.232091 17.553164 0.000505 0.000771 0.000221 df S 13.944798 9.617473 6.540843 -0.000162 0.000148 -0.000246 df S 13.413299 27.792128 6.509688 0.000778 -0.000265 -0.000130 df Au 17.947856 15.886147 17.665975 -0.000426 0.000192 0.000132 df S 18.171332 13.323755 21.493494 -0.000134 -0.000182 0.000168 df Au 20.727338 16.369615 8.803551 -0.000018 0.000159 0.000006 df S 21.352276 13.853332 5.013587 -0.000104 0.000029 0.000575 df Au 13.412179 25.527196 15.643194 0.002323 -0.002757 0.000217 df Au 10.427466 17.601178 10.769149 0.003972 0.000975 0.000157 df S 7.241055 14.921732 8.832994 0.000354 -0.000277 -0.000117 df S 12.798787 29.594390 17.716927 0.000119 -0.000121 0.000444 df Au 10.676771 12.056825 18.633698 -0.000019 -0.000202 0.000346 df Au 10.589968 12.266952 7.683483 -0.000250 -0.000043 -0.000121 df Au 17.065089 29.280734 18.841779 0.000364 -0.000004 0.000448 df Au 17.379766 29.362038 7.673625 -0.000072 -0.000017 -0.000286 df Au 28.803826 15.271019 18.809462 0.000290 0.000277 0.000178 df Au 28.805820 15.083368 7.736563 0.000069 -0.000195 -0.000112 df Au 20.783903 9.985481 7.155207 0.000019 -0.000458 0.000243 df S 20.325722 5.912988 8.911172 0.000069 0.000292 -0.000556 df Au 20.944429 6.407325 13.277515 0.000019 -0.000171 0.000241 df Au 19.896957 9.798175 19.388790 0.000061 -0.000243 -0.000119 df S 21.635466 6.078100 17.649249 0.000347 0.000340 0.000777 df Au 25.719376 24.986069 7.150970 0.000070 -0.000068 -0.000146 df S 29.429264 26.648010 8.999127 0.000027 0.000363 0.000161 df Au 28.677526 26.894593 13.362652 -0.000083 0.000057 -0.000199 df Au 26.173439 24.302292 19.437279 0.000314 0.000175 -0.000110 df S 28.557293 27.667440 17.731615 0.000374 0.000192 0.000219 df Au 10.323432 21.742596 7.040796 -0.000291 0.000247 -0.000024 df S 7.037333 24.210036 8.776221 -0.000021 -0.000061 0.000162 df Au 7.154441 23.459686 13.147805 0.000134 0.000181 0.000048 df Au 10.510487 22.469798 19.304921 -0.000328 0.000142 0.000081 df S 6.460141 22.917723 17.492135 0.000220 -0.000000 -0.000443 df Au 18.902776 18.866156 13.223628 0.000102 0.000169 0.000267 df C 6.076628 16.235117 5.828406 -0.000343 0.000340 -0.000417 df C 13.017826 6.356685 7.293094 0.000076 -0.000265 -0.000066 df C 5.337861 15.455098 18.636194 -0.000102 -0.000039 -0.000106 df C 13.603416 6.876975 20.604099 0.000010 -0.000093 -0.000340 df C 5.320144 26.029480 18.519215 0.000296 -0.000429 0.000072 df C 4.085333 22.655360 7.820624 0.000413 0.000060 -0.000063 df C 15.271681 21.629281 3.180472 -0.000094 -0.000252 0.000376 df C 14.190488 19.155591 23.193059 0.000001 0.000463 -0.000381 df C 11.084633 29.301057 20.727174 -0.000204 -0.000131 -0.000554 df C 22.696005 32.178964 19.230887 -0.000137 -0.000039 0.000062 df C 23.059620 31.401530 5.912189 0.000071 0.000024 0.000443 df C 11.118456 30.311099 7.194210 -0.000215 0.000158 0.000113 df C 23.180044 20.761456 3.201908 -0.000359 0.000360 0.000463 df C 29.563831 29.978692 8.048189 -0.000061 -0.001082 0.000084 df C 31.840328 27.163209 18.729418 -0.000261 0.000173 0.000105 df C 21.397428 22.718157 23.207314 0.000018 0.000015 -0.000107 df C 31.888387 20.406431 20.651613 0.000123 0.000248 -0.000122 df C 28.429954 8.928136 19.283363 -0.000281 0.000493 0.000176 df C 27.658591 9.250394 5.811860 -0.000075 -0.000365 -0.000583 df C 32.754801 20.034282 7.439929 -0.000397 -0.000170 -0.000059 df C 18.391196 14.286075 3.260850 -0.000104 0.000029 0.000113 df C 23.131456 4.127802 7.922856 0.000140 -0.000343 -0.000135 df C 19.471444 3.509985 18.541430 -0.000057 -0.000337 -0.000077 df C 20.858816 14.688098 23.207715 -0.000173 -0.000298 -0.000152 df H 5.677463 14.664050 4.537577 -0.000073 0.000125 0.000168 df H 7.460059 17.525904 4.986727 0.000026 0.000132 0.000100 df H 4.317804 17.251362 6.239732 -0.000187 0.000034 0.000157 df H 12.041146 6.253703 9.113387 0.000049 0.000153 -0.000413 df H 14.757447 5.231581 7.351349 0.000027 0.000241 -0.000061 df H 11.780963 5.684042 5.771614 0.000301 -0.000128 -0.000077 df H 4.352025 14.273968 20.027162 -0.000183 0.000028 0.000035 df H 5.256539 14.577970 16.764755 0.000303 -0.000165 0.000266 df H 4.496226 17.348015 18.580211 0.000342 -0.000091 -0.000004 df H 14.172017 4.913283 20.258986 -0.000102 -0.000059 0.000067 df H 11.973974 6.902931 21.884814 -0.000049 0.000101 0.000130 df H 15.180224 7.934551 21.430231 -0.000101 -0.000212 -0.000062 df H 5.275595 26.042376 20.592149 0.000041 0.000029 0.000341 df H 3.402754 26.281667 17.771944 0.000055 0.000221 0.000200 df H 6.549806 27.537037 17.817502 0.000138 0.000412 -0.000005 df H 3.939534 20.765526 8.649911 -0.000296 -0.000324 0.000221 df H 4.059420 22.540542 5.750462 0.000097 -0.000137 -0.000245 df H 2.514794 23.837276 8.481643 0.000114 0.000129 0.000018 df H 14.076217 22.445816 1.697190 -0.000107 -0.000224 0.000315 df H 16.871310 20.622654 2.326525 0.000255 -0.000191 0.000022 df H 15.979409 23.125308 4.419973 0.000111 0.000089 -0.000003 df H 16.078898 18.758023 23.953864 0.000583 0.000026 -0.000007 df H 13.601409 17.597691 21.965462 -0.000151 -0.000366 -0.000225 df H 12.836458 19.388474 24.747314 -0.000229 0.000007 0.000207 df H 11.301133 27.408671 21.539825 -0.000091 -0.000002 -0.000016 df H 9.083582 29.678546 20.343430 -0.000214 0.000036 -0.000040 df H 11.812808 30.732879 22.037400 -0.000089 -0.000040 0.000117 df H 21.999057 32.920439 17.428442 -0.000324 0.000005 -0.000069 df H 24.755589 31.944832 19.154815 0.000136 -0.000135 -0.000060 df H 22.172918 33.453522 20.783288 -0.000024 0.000267 0.000498 df H 21.870367 32.424579 4.557326 0.000012 0.000154 -0.000090 df H 23.623796 29.566779 5.133521 -0.000126 -0.000140 0.000313 df H 24.742620 32.535588 6.339101 0.000189 0.000222 0.000102 df H 9.243814 29.428026 7.245424 0.000048 -0.000065 0.000006 df H 11.217576 31.689970 5.648287 0.000023 -0.000169 -0.000063 df H 11.526002 31.232415 9.000808 0.000294 0.000200 -0.000201 df H 24.431639 21.408599 1.679087 0.000533 -0.000242 -0.000550 df H 21.494158 19.861703 2.393782 -0.000606 -0.000222 -0.000093 df H 24.176575 19.401809 4.400404 0.000174 0.000125 -0.000096 df H 29.611532 30.058014 5.975723 0.000085 0.000119 -0.000620 df H 31.309043 30.791115 8.824755 0.000271 0.000361 0.000150 df H 27.928940 31.019633 8.770814 -0.000234 0.000333 0.000246 df H 32.970857 28.736707 17.988401 0.000064 0.000148 -0.000163 df H 32.567278 25.367553 18.004863 0.000184 -0.000246 0.000049 df H 31.884625 27.175572 20.802161 -0.000157 0.000101 0.000266 df H 20.136423 21.278818 24.003965 -0.000146 0.000081 -0.000286 df H 20.312210 23.959577 21.961745 -0.000020 0.000020 0.000267 df H 22.262200 23.824328 24.730738 -0.000218 -0.000129 -0.000358 df H 33.294022 21.876322 20.256510 -0.000008 -0.000157 -0.000138 df H 32.697603 19.018852 21.960856 -0.000086 0.000035 0.000105 df H 30.187716 21.260399 21.471852 0.000031 0.000196 0.000269 df H 29.282020 9.061832 17.403221 -0.000303 0.000107 0.000203 df H 27.185841 7.272585 19.382553 -0.000181 0.000441 0.000246 df H 29.906765 8.806323 20.732793 -0.000202 0.000212 -0.000190 df H 27.663445 7.209059 6.169226 0.000222 0.000134 0.000053 df H 29.211546 9.728950 4.525712 -0.000414 0.000199 0.000086 df H 25.847848 9.820282 4.986859 0.000117 -0.000139 0.000116 df H 32.941906 22.099705 7.435413 -0.000054 -0.000048 -0.000103 df H 33.991976 19.199177 5.998890 0.000395 0.000075 -0.000159 df H 33.231545 19.281260 9.307175 -0.000000 -0.000220 -0.000127 df H 18.336572 12.894322 1.726515 -0.000039 0.000354 0.000144 df H 18.407224 16.201171 2.470106 -0.000043 -0.000164 0.000028 df H 16.745286 14.057217 4.489932 0.000364 -0.000032 0.000166 df H 23.115669 4.012791 5.853219 -0.000117 0.000069 0.000051 df H 22.987319 2.229369 8.744860 -0.000015 0.000080 0.000321 df H 24.861464 5.051156 8.577676 -0.000214 0.000124 -0.000233 df H 19.418444 3.409509 20.610381 0.000101 0.000111 -0.000293 df H 20.223599 1.741372 17.761647 -0.000433 -0.000152 -0.000001 df H 17.576356 3.854551 17.790006 0.000100 -0.000150 0.000104 df H 22.453059 15.052523 21.942406 0.000119 -0.000236 -0.000387 df H 21.434491 13.374099 24.705189 0.000398 0.000063 0.000207 df H 20.216753 16.474602 24.042985 -0.000276 0.000269 0.000106 df binding energy -20.8314325Ha -566.85236eV -13072.182kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.5672269Ha Electrostatic = -0.5238991Ha Exchange-correlation = 7.3477862Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3940149Ha ===================== Total DFT-D energy = -18979.0138426Ha Total Energy Binding E Time Iter Ef -18979.013843Ha -20.8314325Ha 195.4m 14 Df binding energy extrapolated to T=0K -20.8314325 Ha -566.85236 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 209 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.854484 11.159651 9.343643 2 S 7.614688 11.725152 11.361950 3 Au 8.382584 9.839447 4.634454 4 S 7.085026 10.212096 2.605328 5 Au 9.533409 12.845796 7.005520 6 Au 11.574673 14.093152 8.536808 7 Au 7.228820 13.401491 5.459172 8 Au 7.751708 8.163193 6.983048 9 Au 5.675558 9.323891 8.516045 10 Au 8.472610 5.905000 5.441769 11 Au 12.327809 11.901876 7.003842 12 Au 14.476003 10.780184 8.282843 13 Au 11.632797 14.233930 5.728333 14 Au 14.315171 10.725178 5.461751 15 Au 7.175395 11.082376 6.979656 16 S 4.566065 8.379174 10.422169 17 S 15.593354 10.215566 3.486811 18 Au 12.721904 8.964131 7.025578 19 Au 11.572328 10.354262 9.357975 20 S 12.658993 11.144113 11.381110 21 Au 10.691532 11.473048 4.640084 22 S 11.696267 12.447251 2.646623 23 Au 12.754224 6.578158 8.560625 24 S 11.269720 16.413373 4.700708 25 S 11.294176 15.375062 10.542236 26 Au 10.488841 6.997582 7.002006 27 S 14.005829 6.189928 10.574246 28 Au 12.863494 6.455466 5.739475 29 S 14.933489 5.739608 4.685746 30 S 16.506150 9.952599 9.335432 31 Au 8.406086 5.726208 8.269178 32 S 6.682475 4.356235 9.288734 33 S 7.379269 5.089347 3.461265 34 S 7.098012 14.706961 3.444778 35 Au 9.497596 8.406587 9.348431 36 S 9.615855 7.050628 11.373867 37 Au 10.968435 8.662427 4.658639 38 S 11.299138 7.330868 2.653076 39 Au 7.097420 13.508410 8.278022 40 Au 5.517977 9.314143 5.698788 41 S 3.831801 7.896240 4.674219 42 S 6.772827 15.660677 9.375394 43 Au 5.649904 6.380197 9.860528 44 Au 5.603970 6.491392 4.065924 45 Au 9.030456 15.494697 9.970640 46 Au 9.196976 15.537721 4.060707 47 Au 15.242329 8.081075 9.953538 48 Au 15.243383 7.981774 4.094013 49 Au 10.998368 5.284089 3.786372 50 S 10.755909 3.129019 4.715589 51 Au 11.083315 3.390611 7.026159 52 Au 10.529016 5.184971 10.260106 53 S 11.448995 3.216392 9.339580 54 Au 13.610108 13.222058 3.784130 55 S 15.573296 14.101520 4.762133 56 Au 15.175493 14.232006 7.071211 57 Au 13.850387 12.860219 10.285765 58 S 15.111869 14.640979 9.383166 59 Au 5.462925 11.505686 3.725829 60 S 3.723996 12.811399 4.644176 61 Au 3.785967 12.414331 6.957519 62 Au 5.561910 11.890505 10.215724 63 S 3.418559 12.127537 9.256439 64 Au 10.002918 9.983540 6.997642 65 C 3.215613 8.591254 3.084260 66 C 6.888737 3.363813 3.859339 67 C 2.824675 8.178485 9.861849 68 C 7.198618 3.639138 10.903220 69 C 2.815299 13.774208 9.799946 70 C 2.161865 11.988700 4.138496 71 C 8.081425 11.445723 1.683033 72 C 7.509283 10.136702 12.273238 73 C 5.865735 15.505451 10.968348 74 C 12.010209 17.028375 10.176547 75 C 12.202626 16.616974 3.128596 76 C 5.883634 16.039943 3.807012 77 C 12.266351 10.986489 1.694377 78 C 15.644506 15.864041 4.258918 79 C 16.849176 14.374151 9.911181 80 C 11.323031 12.021931 12.280782 81 C 16.874608 10.798618 10.928363 82 C 15.044484 4.724566 10.204316 83 C 14.636296 4.895098 3.075504 84 C 17.333094 10.601685 3.937041 85 C 9.732202 7.559865 1.725568 86 C 12.240639 2.184339 4.192595 87 C 10.303844 1.857404 9.811702 88 C 11.038010 7.772607 12.280994 89 H 3.004384 7.759881 2.401182 90 H 3.947693 9.274309 2.638863 91 H 2.284883 9.129028 3.301924 92 H 6.371900 3.309317 4.822597 93 H 7.809305 2.768434 3.890166 94 H 6.234217 3.007865 3.054207 95 H 2.302992 7.553458 10.597918 96 H 2.781641 7.714330 8.871526 97 H 2.379300 9.180174 9.832224 98 H 7.499509 2.599997 10.720594 99 H 6.336354 3.652874 11.580945 100 H 8.033029 4.198784 11.340390 101 H 2.791725 13.781032 10.896896 102 H 1.800660 13.907659 9.404508 103 H 3.466008 14.571972 9.428616 104 H 2.084712 10.988643 4.577336 105 H 2.148153 11.927941 3.043013 106 H 1.330771 12.614143 4.488292 107 H 7.448813 11.877814 0.898114 108 H 8.927913 10.913039 1.231144 109 H 8.455939 12.237386 2.338949 110 H 8.508586 9.926318 12.675839 111 H 7.197556 9.312297 11.623622 112 H 6.792761 10.259939 13.095715 113 H 5.980302 14.504044 11.398385 114 H 4.806825 15.705210 10.765279 115 H 6.251069 16.263139 11.661690 116 H 11.641400 17.420746 9.222734 117 H 13.100093 16.904477 10.136292 118 H 11.733403 17.702841 10.998043 119 H 11.573300 17.158348 2.411633 120 H 12.501175 15.646066 2.716542 121 H 13.093231 17.217092 3.354508 122 H 4.891616 15.572641 3.834113 123 H 5.936086 16.769610 2.988945 124 H 6.099298 16.527482 4.763023 125 H 12.928666 11.328943 0.888535 126 H 11.374219 10.510361 1.266735 127 H 12.793693 10.266995 2.328594 128 H 15.669748 15.906016 3.162217 129 H 16.568032 16.293956 4.669859 130 H 14.779358 16.414883 4.641315 131 H 17.447426 15.206810 9.519052 132 H 17.233861 13.423931 9.527763 133 H 16.872617 14.380694 11.008029 134 H 10.655736 11.260265 12.702351 135 H 10.748759 12.678862 11.621655 136 H 11.780649 12.607291 13.086943 137 H 17.618438 11.576451 10.719283 138 H 17.302826 10.064343 11.621185 139 H 15.974651 11.250519 11.362415 140 H 15.495378 4.795315 9.209388 141 H 14.386127 3.848486 10.256805 142 H 15.825978 4.660106 10.971321 143 H 14.638865 3.814870 3.264614 144 H 15.458084 5.148338 2.394904 145 H 13.678092 5.196670 2.638932 146 H 17.432106 11.694661 3.934651 147 H 17.987779 10.159767 3.174476 148 H 17.585376 10.203203 4.925145 149 H 9.703296 6.823381 0.913633 150 H 9.740683 8.573291 1.307124 151 H 8.861224 7.438759 2.375970 152 H 12.232285 2.123478 3.097390 153 H 12.164366 1.179731 4.627580 154 H 13.156120 2.672957 4.539111 155 H 10.275798 1.804235 10.906544 156 H 10.701867 0.921494 9.399059 157 H 9.301007 2.039740 9.414066 158 H 11.881647 7.965452 11.611421 159 H 11.342644 7.077269 13.073423 160 H 10.698245 8.717984 12.723000 ---------------------------------------------------------------------- Energy is -20.831432502 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.190 4.544 Dihedral: 7 39 9 40 -6.195 -5.496 Dihedral: 40 9 31 10 5.929 5.258 Dihedral: 10 31 23 28 -6.162 -5.341 Dihedral: 28 23 12 14 5.592 4.829 Dihedral: 14 12 6 13 -5.974 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 209 -18979.0138426 -0.0000581 0.001082 0.024070 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619741Ha -20.4373312Ha 1.44E-02 195.5m 1 Ef -18978.613019Ha -20.4306093Ha 1.12E-02 195.5m 2 Ef -18978.620601Ha -20.4381906Ha 2.47E-03 195.6m 3 Ef -18978.619923Ha -20.4375125Ha 1.22E-03 195.6m 4 Ef -18978.619808Ha -20.4373982Ha 8.20E-04 195.7m 5 Ef -18978.619772Ha -20.4373622Ha 5.68E-04 195.7m 6 Ef -18978.619770Ha -20.4373595Ha 9.07E-05 195.8m 7 Ef -18978.619790Ha -20.4373798Ha 3.75E-05 195.8m 8 Ef -18978.619794Ha -20.4373835Ha 1.86E-05 195.9m 9 Ef -18978.619795Ha -20.4373849Ha 1.04E-05 195.9m 10 Ef -18978.619796Ha -20.4373860Ha 5.51E-06 196.0m 11 Ef -18978.619797Ha -20.4373868Ha 2.54E-06 196.0m 12 Ef -18978.619797Ha -20.4373874Ha 1.09E-06 196.1m 13 Ef -18978.619798Ha -20.4373876Ha 6.46E-07 196.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16881Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11574Ha -3.149eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.730864 21.088326 17.657468 -0.000174 -0.000276 0.000004 df S 14.388780 22.155239 21.472797 -0.000050 -0.000249 -0.000060 df Au 15.840899 18.594496 8.755986 0.000217 0.000077 -0.000441 df S 13.389174 19.296702 4.923720 -0.000098 0.000230 -0.000607 df Au 18.015355 24.273659 13.238101 -0.000229 -0.000180 -0.000186 df Au 21.874602 26.632455 16.129148 0.001719 0.004081 0.000494 df Au 13.660832 25.323488 10.316266 -0.003044 0.002749 -0.000197 df Au 14.650747 15.425242 13.196161 0.000204 0.000286 0.000069 df Au 10.726119 17.615503 16.090024 -0.004080 -0.000674 0.000391 df Au 16.013679 11.157579 10.285633 -0.000823 -0.003613 -0.000030 df Au 23.295408 22.486678 13.232977 -0.000023 -0.000612 -0.000352 df Au 27.355489 20.370320 15.652505 -0.004212 -0.000599 -0.000055 df Au 21.981816 26.895085 10.819684 -0.001621 -0.003564 -0.000031 df Au 27.049174 20.267005 10.318636 0.003953 0.001299 -0.000623 df Au 13.561629 20.938785 13.188985 0.000207 -0.000004 -0.000067 df S 8.619330 15.843091 19.691072 0.000639 -0.000025 -0.000198 df S 29.473049 19.311622 6.590220 0.000243 0.000174 -0.000222 df Au 24.041460 16.940844 13.275838 0.000016 0.000254 0.000138 df Au 21.867182 19.564691 17.684144 0.000524 -0.000057 0.000259 df S 23.917559 21.061987 21.505686 -0.000929 0.000123 0.000257 df Au 20.204979 21.678810 8.767580 -0.000161 -0.000465 -0.000257 df S 22.106940 23.518054 5.001763 0.000116 0.000165 0.000038 df Au 24.104873 12.435071 16.174291 0.003082 -0.003663 0.000649 df S 21.293535 31.010609 8.874706 -0.000416 -0.000467 -0.000416 df S 21.351644 29.055755 19.914910 -0.000117 -0.000485 -0.000641 df Au 19.820361 13.223411 13.235079 -0.000289 -0.000107 -0.000291 df S 26.465627 11.689910 19.978457 0.000345 -0.000771 -0.000044 df Au 24.310002 12.202438 10.842715 -0.002813 0.003039 -0.000791 df S 28.215869 10.848175 8.843438 -0.000109 0.000658 0.000076 df S 31.186332 18.806130 17.650524 -0.000130 -0.000179 -0.000288 df Au 15.885112 10.821805 15.628894 0.001146 0.003369 0.000432 df S 12.623876 8.238603 17.563651 0.000380 0.000642 0.000168 df S 13.946721 9.607579 6.546115 -0.000151 0.000088 -0.000426 df S 13.400185 27.793296 6.515936 0.000485 -0.000248 -0.000044 df Au 17.947173 15.882385 17.666471 -0.000433 0.000081 -0.000074 df S 18.178076 13.321984 21.497142 -0.000067 -0.000468 0.000142 df Au 20.725650 16.364466 8.808192 0.000012 0.000048 0.000205 df S 21.347520 13.851625 5.013471 -0.000400 -0.000019 0.000348 df Au 13.411230 25.523552 15.645454 0.002239 -0.002735 0.000310 df Au 10.429747 17.599794 10.763798 0.003934 0.001027 0.000075 df S 7.244181 14.924062 8.820579 0.000220 0.000040 -0.000461 df S 12.800955 29.589842 17.723877 0.000137 -0.000131 0.000255 df Au 10.671357 12.066059 18.635907 -0.000126 -0.000050 0.000332 df Au 10.593463 12.263074 7.681186 -0.000198 -0.000097 -0.000125 df Au 17.070865 29.276918 18.838738 0.000329 -0.000062 0.000410 df Au 17.374261 29.356172 7.673808 0.000131 -0.000003 -0.000186 df Au 28.799016 15.267633 18.812436 0.000274 0.000306 0.000221 df Au 28.806917 15.087406 7.735921 0.000042 -0.000449 0.000015 df Au 20.784777 9.983674 7.155521 0.000110 -0.000377 0.000253 df S 20.332750 5.909413 8.910547 -0.000154 0.000314 -0.000418 df Au 20.944612 6.407239 13.277234 0.000038 -0.000096 0.000245 df Au 19.898960 9.797749 19.390362 0.000021 -0.000135 -0.000076 df S 21.628687 6.074893 17.649581 0.000250 0.000253 0.000785 df Au 25.723032 24.988924 7.152005 0.000307 0.000078 -0.000014 df S 29.427850 26.657643 9.000924 -0.000145 0.000229 0.000359 df Au 28.680678 26.899790 13.363060 -0.000033 0.000039 -0.000435 df Au 26.171963 24.303584 19.435130 0.000177 0.000019 -0.000080 df S 28.565735 27.668131 17.733568 0.000531 0.000422 0.000121 df Au 10.321551 21.740386 7.041450 -0.000345 0.000197 0.000099 df S 7.031942 24.206926 8.772295 0.000020 0.000022 -0.000071 df Au 7.153273 23.462983 13.146774 0.000120 0.000167 0.000147 df Au 10.510735 22.470175 19.304649 -0.000285 0.000140 0.000029 df S 6.460869 22.926148 17.492456 0.000209 0.000037 -0.000316 df Au 18.900674 18.864622 13.225225 -0.000003 0.000109 0.000358 df C 6.086956 16.232076 5.813689 -0.000141 0.000141 0.000057 df C 13.018092 6.350004 7.311843 0.000020 -0.000346 0.000073 df C 5.332801 15.457816 18.618340 -0.000158 -0.000057 -0.000238 df C 13.599222 6.891556 20.619362 0.000107 -0.000205 -0.000245 df C 5.328760 26.041406 18.516329 0.000325 -0.000649 0.000055 df C 4.083314 22.640379 7.824196 0.000245 0.000110 -0.000067 df C 15.271269 21.628938 3.181505 -0.000248 -0.000392 0.000491 df C 14.188237 19.151315 23.192184 -0.000059 0.000180 -0.000244 df C 11.096409 29.296027 20.741517 -0.000483 -0.000019 -0.000333 df C 22.701655 32.179905 19.218280 -0.000150 -0.000038 -0.000002 df C 23.050335 31.396015 5.897587 0.000304 0.000108 0.000303 df C 11.113224 30.314914 7.212211 -0.000076 -0.000025 0.000167 df C 23.186355 20.758314 3.202257 -0.000303 0.000260 0.000416 df C 29.554481 29.989690 8.051673 0.000065 -0.001039 -0.000039 df C 31.848287 27.149915 18.726562 -0.000126 0.000308 0.000213 df C 21.395555 22.720052 23.205528 0.000545 -0.000243 -0.000411 df C 31.877963 20.399232 20.668420 0.000249 0.000549 0.000399 df C 28.430068 8.924397 19.271414 -0.000414 0.000746 0.000227 df C 27.654188 9.262984 5.796387 -0.000086 -0.000299 -0.000365 df C 32.756350 20.040198 7.453893 -0.000417 -0.000204 -0.000032 df C 18.387726 14.284779 3.263914 0.000493 -0.000098 0.000501 df C 23.146865 4.133119 7.925372 0.000194 -0.000447 -0.000189 df C 19.457594 3.512492 18.537895 0.000272 0.000054 -0.000052 df C 20.866537 14.690020 23.207971 -0.000046 -0.000145 -0.000041 df H 5.688477 14.659971 4.522681 -0.000219 -0.000011 -0.000013 df H 7.473363 17.521362 4.973235 0.000211 0.000226 0.000098 df H 4.326293 17.249457 6.217978 -0.000410 0.000089 0.000158 df H 12.039779 6.253960 9.131646 0.000045 0.000140 -0.000387 df H 14.758038 5.225665 7.375419 0.000074 0.000281 -0.000065 df H 11.783217 5.673218 5.790547 0.000322 -0.000039 -0.000142 df H 4.345006 14.275886 20.007349 -0.000120 -0.000009 0.000097 df H 5.261433 14.578117 16.747795 0.000324 -0.000199 0.000253 df H 4.487477 17.349282 18.557251 0.000280 0.000000 -0.000001 df H 14.165377 4.926395 20.279727 -0.000183 -0.000003 0.000087 df H 11.970513 6.922477 21.901057 -0.000044 0.000071 0.000186 df H 15.176899 7.951097 21.441064 -0.000138 -0.000178 -0.000060 df H 5.283548 26.055181 20.589440 0.000049 0.000004 0.000396 df H 3.411573 26.298505 17.768627 -0.000131 0.000247 0.000163 df H 6.563077 27.546112 17.814497 0.000281 0.000605 -0.000063 df H 3.947364 20.750537 8.655327 -0.000275 -0.000378 0.000209 df H 4.055753 22.524010 5.754561 0.000149 -0.000091 -0.000089 df H 2.509167 23.816912 8.485428 0.000153 0.000077 -0.000074 df H 14.079233 22.443826 1.694140 -0.000040 -0.000142 0.000193 df H 16.873993 20.624405 2.330420 0.000279 -0.000175 -0.000055 df H 15.976125 23.127019 4.420664 0.000175 0.000154 0.000031 df H 16.076466 18.752394 23.950660 0.000364 0.000102 -0.000106 df H 13.598486 17.596749 21.962172 -0.000063 -0.000119 -0.000083 df H 12.835609 19.382103 24.747213 -0.000082 -0.000063 0.000092 df H 11.317045 27.403045 21.551393 -0.000056 -0.000004 -0.000064 df H 9.094325 29.672873 20.365041 -0.000096 -0.000019 -0.000014 df H 11.830148 30.727010 22.049529 -0.000083 -0.000037 0.000142 df H 22.003904 32.915972 17.414015 -0.000367 -0.000035 -0.000053 df H 24.761724 31.947415 19.144376 0.000218 -0.000183 -0.000026 df H 22.175301 33.456435 20.767947 -0.000064 0.000239 0.000520 df H 21.854733 32.414509 4.544715 0.000023 0.000243 -0.000089 df H 23.616776 29.560917 5.120201 -0.000110 -0.000304 0.000235 df H 24.730615 32.537077 6.316700 0.000152 0.000328 -0.000017 df H 9.235683 29.437352 7.265947 -0.000077 -0.000072 -0.000002 df H 11.213428 31.694958 5.667238 0.000105 -0.000224 -0.000141 df H 11.527666 31.233370 9.019027 0.000294 0.000259 -0.000132 df H 24.442253 21.404605 1.683269 0.000393 -0.000342 -0.000495 df H 21.501413 19.863905 2.388008 -0.000391 -0.000050 -0.000012 df H 24.176493 19.393926 4.400313 0.000122 0.000117 -0.000219 df H 29.598242 30.070382 5.979764 0.000011 0.000156 -0.000411 df H 31.298397 30.806446 8.826098 0.000211 0.000387 0.000132 df H 27.917999 31.026732 8.776009 -0.000181 0.000339 0.000174 df H 32.983208 28.718444 17.983059 -0.000049 0.000029 -0.000164 df H 32.564521 25.351453 17.998713 0.000139 -0.000218 0.000063 df H 31.896829 27.160620 20.799006 -0.000134 0.000078 0.000204 df H 20.132463 21.281438 24.001846 -0.000306 0.000008 -0.000221 df H 20.308177 23.962894 21.961953 -0.000232 0.000119 0.000173 df H 22.259765 23.825016 24.731147 -0.000155 -0.000030 -0.000145 df H 33.281966 21.871514 20.276491 0.000041 -0.000183 -0.000248 df H 32.688117 19.006658 21.971878 -0.000079 -0.000069 0.000070 df H 30.173935 21.246724 21.488505 -0.000071 0.000149 0.000254 df H 29.281337 9.063474 17.390547 -0.000215 0.000104 -0.000000 df H 27.186407 7.267340 19.366602 -0.000368 0.000249 0.000224 df H 29.908373 8.799896 20.720159 -0.000006 0.000222 -0.000014 df H 27.656703 7.220174 6.145515 0.000295 0.000093 -0.000014 df H 29.208921 9.743404 4.513227 -0.000460 0.000156 0.000108 df H 25.845876 9.839292 4.970874 0.000181 -0.000069 0.000108 df H 32.943314 22.105484 7.450235 -0.000114 -0.000099 -0.000087 df H 33.996920 19.204619 6.016499 0.000232 0.000070 -0.000168 df H 33.225445 19.287536 9.323087 -0.000040 -0.000175 -0.000137 df H 18.332605 12.896983 1.725142 -0.000089 0.000266 -0.000047 df H 18.400690 16.202005 2.476345 -0.000095 0.000014 -0.000078 df H 16.740119 14.052548 4.491256 0.000139 -0.000026 0.000237 df H 23.134791 4.018035 5.855627 -0.000087 0.000022 0.000021 df H 23.008567 2.234044 8.746403 0.000009 0.000119 0.000259 df H 24.872813 5.062436 8.583197 -0.000129 0.000130 -0.000211 df H 19.399304 3.410526 20.607468 0.000058 0.000055 -0.000011 df H 20.206446 1.741145 17.758649 -0.000383 -0.000409 -0.000141 df H 17.563726 3.859718 17.781683 -0.000179 -0.000179 -0.000062 df H 22.458594 15.054635 21.940679 0.000013 -0.000304 -0.000263 df H 21.445755 13.376026 24.703684 0.000416 0.000055 0.000086 df H 20.224011 16.476433 24.042777 -0.000271 0.000281 0.000052 df binding energy -20.8314861Ha -566.85382eV -13072.216kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.5914882Ha Electrostatic = -0.4992250Ha Exchange-correlation = 7.3474032Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3940985Ha ===================== Total DFT-D energy = -18979.0138962Ha Total Energy Binding E Time Iter Ef -18979.013896Ha -20.8314861Ha 196.3m 15 Df binding energy extrapolated to T=0K -20.8314861 Ha -566.85382 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 210 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.853592 11.159461 9.343930 2 S 7.614214 11.724048 11.362915 3 Au 8.382643 9.839783 4.633468 4 S 7.085246 10.211375 2.605520 5 Au 9.533315 12.845067 7.005301 6 Au 11.575541 14.093288 8.535178 7 Au 7.229001 13.400613 5.459133 8 Au 7.752841 8.162686 6.983107 9 Au 5.676018 9.321723 8.514474 10 Au 8.474074 5.904336 5.442922 11 Au 12.327399 11.899438 7.002590 12 Au 14.475902 10.779509 8.282949 13 Au 11.632276 14.232266 5.725530 14 Au 14.313807 10.724837 5.460387 15 Au 7.176505 11.080328 6.979310 16 S 4.561153 8.383803 10.420066 17 S 15.596466 10.219270 3.487394 18 Au 12.722193 8.964709 7.025271 19 Au 11.571614 10.353189 9.358046 20 S 12.656627 11.145523 11.380319 21 Au 10.692014 11.471932 4.639603 22 S 11.698489 12.445218 2.646819 23 Au 12.755749 6.580356 8.559066 24 S 11.268054 16.410107 4.696292 25 S 11.298804 15.375643 10.538517 26 Au 10.488483 6.997528 7.003702 27 S 14.005006 6.186034 10.572144 28 Au 12.864299 6.457252 5.737718 29 S 14.931195 5.740607 4.679746 30 S 16.503096 9.951775 9.340255 31 Au 8.406040 5.726653 8.270454 32 S 6.680268 4.359681 9.294284 33 S 7.380287 5.084112 3.464055 34 S 7.091072 14.707579 3.448085 35 Au 9.497235 8.404596 9.348694 36 S 9.619423 7.049691 11.375797 37 Au 10.967542 8.659703 4.661094 38 S 11.296621 7.329965 2.653014 39 Au 7.096917 13.506482 8.279218 40 Au 5.519184 9.313410 5.695957 41 S 3.833455 7.897473 4.667649 42 S 6.773974 15.658270 9.379072 43 Au 5.647039 6.385083 9.861697 44 Au 5.605819 6.489339 4.064708 45 Au 9.033513 15.492678 9.969031 46 Au 9.194063 15.534617 4.060804 47 Au 15.239783 8.079284 9.955112 48 Au 15.243964 7.983912 4.093673 49 Au 10.998830 5.283133 3.786539 50 S 10.759628 3.127127 4.715258 51 Au 11.083411 3.390565 7.026010 52 Au 10.530076 5.184746 10.260937 53 S 11.445408 3.214695 9.339756 54 Au 13.612042 13.223569 3.784678 55 S 15.572548 14.106617 4.763084 56 Au 15.177161 14.234756 7.071427 57 Au 13.849606 12.860903 10.284628 58 S 15.116336 14.641344 9.384200 59 Au 5.461929 11.504517 3.726175 60 S 3.721143 12.809754 4.642099 61 Au 3.785349 12.416076 6.956973 62 Au 5.562041 11.890705 10.215580 63 S 3.418944 12.131995 9.256609 64 Au 10.001806 9.982728 6.998488 65 C 3.221079 8.589645 3.076472 66 C 6.888878 3.360278 3.869261 67 C 2.821997 8.179924 9.852401 68 C 7.196398 3.646855 10.911297 69 C 2.819858 13.780519 9.798420 70 C 2.160797 11.980773 4.140386 71 C 8.081207 11.445541 1.683580 72 C 7.508092 10.134439 12.272775 73 C 5.871967 15.502790 10.975938 74 C 12.013199 17.028872 10.169876 75 C 12.197712 16.614056 3.120869 76 C 5.880865 16.041962 3.816538 77 C 12.269691 10.984827 1.694561 78 C 15.639558 15.869861 4.260762 79 C 16.853388 14.367116 9.909670 80 C 11.322040 12.022934 12.279836 81 C 16.869092 10.794809 10.937257 82 C 15.044544 4.722588 10.197993 83 C 14.633966 4.901760 3.067316 84 C 17.333914 10.604816 3.944430 85 C 9.730365 7.559180 1.727189 86 C 12.248793 2.187153 4.193926 87 C 10.296515 1.858730 9.809831 88 C 11.042096 7.773624 12.281129 89 H 3.010212 7.757723 2.393299 90 H 3.954734 9.271906 2.631723 91 H 2.289376 9.128019 3.290412 92 H 6.371177 3.309453 4.832259 93 H 7.809617 2.765303 3.902904 94 H 6.235410 3.002137 3.064225 95 H 2.299278 7.554474 10.587433 96 H 2.784231 7.714407 8.862551 97 H 2.374671 9.180845 9.820074 98 H 7.495995 2.606936 10.731569 99 H 6.334523 3.663217 11.589540 100 H 8.031269 4.207539 11.346122 101 H 2.795933 13.787808 10.895462 102 H 1.805326 13.916570 9.402753 103 H 3.473031 14.576775 9.427026 104 H 2.088855 10.980711 4.580202 105 H 2.146212 11.919193 3.045183 106 H 1.327794 12.603367 4.490295 107 H 7.450409 11.876761 0.896500 108 H 8.929333 10.913965 1.233205 109 H 8.454202 12.238291 2.339314 110 H 8.507300 9.923339 12.674144 111 H 7.196009 9.311798 11.621881 112 H 6.792312 10.256567 13.095661 113 H 5.988722 14.501067 11.404506 114 H 4.812510 15.702208 10.776715 115 H 6.260245 16.260034 11.668108 116 H 11.643965 17.418382 9.215100 117 H 13.103340 16.905844 10.130768 118 H 11.734664 17.704383 10.989924 119 H 11.565027 17.153019 2.404960 120 H 12.497460 15.642964 2.709494 121 H 13.086878 17.217880 3.342654 122 H 4.887313 15.577576 3.844974 123 H 5.933891 16.772249 2.998973 124 H 6.100178 16.527987 4.772663 125 H 12.934284 11.326829 0.890748 126 H 11.378057 10.511526 1.263679 127 H 12.793649 10.262824 2.328545 128 H 15.662715 15.912561 3.164355 129 H 16.562399 16.302069 4.670570 130 H 14.773569 16.418640 4.644064 131 H 17.453962 15.197146 9.516225 132 H 17.232403 13.415411 9.524509 133 H 16.879075 14.372781 11.006360 134 H 10.653641 11.261652 12.701230 135 H 10.746624 12.680618 11.621765 136 H 11.779360 12.607656 13.087159 137 H 17.612058 11.573907 10.729857 138 H 17.297807 10.057890 11.627017 139 H 15.967359 11.243282 11.371227 140 H 15.495016 4.796184 9.202681 141 H 14.386427 3.845711 10.248364 142 H 15.826830 4.656705 10.964636 143 H 14.635297 3.820752 3.252066 144 H 15.456695 5.155987 2.388297 145 H 13.677049 5.206729 2.630473 146 H 17.432851 11.697718 3.942494 147 H 17.990395 10.162647 3.183794 148 H 17.582148 10.206524 4.933565 149 H 9.701197 6.824789 0.912906 150 H 9.737226 8.573732 1.310425 151 H 8.858489 7.436288 2.376670 152 H 12.242404 2.126252 3.098664 153 H 12.175609 1.182205 4.628397 154 H 13.162126 2.678926 4.542032 155 H 10.265669 1.804772 10.905002 156 H 10.692791 0.921374 9.397473 157 H 9.294324 2.042475 9.409662 158 H 11.884576 7.966570 11.610507 159 H 11.348605 7.078288 13.072627 160 H 10.702086 8.718953 12.722890 ---------------------------------------------------------------------- Energy is -20.831486117 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.136 4.544 Dihedral: 7 39 9 40 -6.193 -5.496 Dihedral: 40 9 31 10 5.909 5.258 Dihedral: 10 31 23 28 -6.139 -5.341 Dihedral: 28 23 12 14 5.607 4.829 Dihedral: 14 12 6 13 -5.940 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 210 -18979.0138962 -0.0000536 0.001039 0.016441 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619773Ha -20.4373630Ha 1.44E-02 196.4m 1 Ef -18978.613028Ha -20.4306175Ha 1.12E-02 196.5m 2 Ef -18978.620586Ha -20.4381761Ha 2.47E-03 196.5m 3 Ef -18978.619912Ha -20.4375016Ha 1.21E-03 196.6m 4 Ef -18978.619801Ha -20.4373905Ha 8.14E-04 196.6m 5 Ef -18978.619767Ha -20.4373565Ha 5.69E-04 196.7m 6 Ef -18978.619765Ha -20.4373552Ha 9.07E-05 196.7m 7 Ef -18978.619786Ha -20.4373757Ha 3.76E-05 196.8m 8 Ef -18978.619790Ha -20.4373795Ha 1.87E-05 196.8m 9 Ef -18978.619791Ha -20.4373809Ha 1.04E-05 196.9m 10 Ef -18978.619792Ha -20.4373818Ha 6.00E-06 196.9m 11 Ef -18978.619793Ha -20.4373827Ha 2.63E-06 197.0m 12 Ef -18978.619793Ha -20.4373833Ha 1.15E-06 197.0m 13 Ef -18978.619794Ha -20.4373835Ha 6.82E-07 197.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16880Ha -4.593eV Energy of Lowest Unoccupied Molecular Orbital: -0.11568Ha -3.148eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.730370 21.088524 17.658484 -0.000187 -0.000166 -0.000042 df S 14.388512 22.156325 21.474216 -0.000027 -0.000054 -0.000156 df Au 15.841108 18.594936 8.755436 0.000047 0.000113 -0.000494 df S 13.389576 19.293580 4.925332 -0.000075 -0.000035 -0.000304 df Au 18.015688 24.272058 13.238380 -0.000221 -0.000198 -0.000173 df Au 21.875690 26.631564 16.126715 0.001659 0.004232 0.000717 df Au 13.662130 25.320979 10.315493 -0.002983 0.002906 -0.000463 df Au 14.652885 15.424613 13.195691 0.000389 0.000269 0.000132 df Au 10.727470 17.611290 16.088412 -0.004075 -0.000765 0.000439 df Au 16.015757 11.156709 10.286551 -0.000850 -0.003624 -0.000020 df Au 23.294922 22.482865 13.231539 0.000007 -0.000801 -0.000431 df Au 27.355571 20.368147 15.652788 -0.004205 -0.000669 -0.000058 df Au 21.980384 26.892025 10.814986 -0.001640 -0.003447 -0.000215 df Au 27.046387 20.264513 10.316087 0.003922 0.001215 -0.000662 df Au 13.563651 20.934883 13.189153 0.000282 -0.000190 -0.000058 df S 8.613514 15.850095 19.690355 0.000603 0.000003 -0.000098 df S 29.475219 19.314390 6.590320 0.000392 0.000418 -0.000321 df Au 24.041379 16.941953 13.275060 0.000037 0.000197 0.000124 df Au 21.865268 19.561831 17.684075 0.000525 -0.000127 0.000200 df S 23.916026 21.061580 21.504371 -0.000952 0.000074 0.000251 df Au 20.206613 21.677876 8.767372 -0.000087 -0.000311 -0.000263 df S 22.109956 23.515911 5.002598 -0.000082 0.000142 0.000033 df Au 24.107506 12.440294 16.171663 0.003113 -0.003519 0.000605 df S 21.291670 31.006972 8.871189 -0.000556 -0.000545 -0.000025 df S 21.357340 29.055805 19.910477 0.000197 -0.000428 -0.000671 df Au 19.820009 13.223559 13.238484 -0.000468 0.000006 -0.000128 df S 26.463504 11.686985 19.976017 0.000157 -0.000434 -0.000090 df Au 24.311566 12.207250 10.840663 -0.002678 0.003165 -0.000732 df S 28.212872 10.845964 8.837232 -0.000290 0.000367 -0.000197 df S 31.183520 18.805070 17.655773 -0.000176 -0.000228 -0.000494 df Au 15.884451 10.824490 15.630177 0.001402 0.003664 0.000187 df S 12.618468 8.242126 17.568911 0.000171 0.000382 0.000098 df S 13.948521 9.601939 6.549720 -0.000074 0.000018 -0.000515 df S 13.390349 27.792963 6.520518 0.000052 -0.000177 0.000047 df Au 17.947084 15.878093 17.666698 -0.000394 -0.000078 -0.000269 df S 18.181742 13.320656 21.500679 -0.000029 -0.000719 0.000097 df Au 20.724350 16.359524 8.813192 0.000050 -0.000074 0.000473 df S 21.345586 13.851112 5.012690 -0.000531 -0.000078 0.000179 df Au 13.411045 25.520522 15.646675 0.002195 -0.002719 0.000394 df Au 10.432426 17.597757 10.759122 0.003929 0.001045 -0.000041 df S 7.245129 14.926128 8.812823 0.000046 0.000367 -0.000694 df S 12.801442 29.587677 17.725530 0.000163 -0.000121 0.000011 df Au 10.667827 12.073346 18.636695 -0.000210 0.000102 0.000315 df Au 10.596054 12.261655 7.679326 -0.000119 -0.000161 -0.000164 df Au 17.073748 29.273739 18.833798 0.000159 -0.000118 0.000350 df Au 17.370706 29.350654 7.675761 0.000293 -0.000004 -0.000114 df Au 28.795352 15.265864 18.814347 0.000207 0.000231 0.000285 df Au 28.807345 15.088231 7.736825 0.000037 -0.000512 0.000079 df Au 20.785976 9.983274 7.154805 0.000185 -0.000236 0.000205 df S 20.336789 5.906912 8.910075 -0.000284 0.000168 -0.000162 df Au 20.944184 6.409358 13.275905 0.000061 0.000001 0.000230 df Au 19.900215 9.798413 19.391814 -0.000014 -0.000021 -0.000004 df S 21.624156 6.074279 17.647818 0.000112 0.000021 0.000629 df Au 25.726174 24.992143 7.153322 0.000479 0.000224 0.000110 df S 29.428278 26.663861 9.002895 -0.000249 0.000005 0.000457 df Au 28.682727 26.903788 13.364339 0.000008 0.000037 -0.000486 df Au 26.169862 24.303736 19.433183 0.000031 -0.000113 -0.000051 df S 28.569681 27.669376 17.735135 0.000592 0.000595 -0.000024 df Au 10.319900 21.737304 7.042213 -0.000356 0.000100 0.000192 df S 7.028100 24.205753 8.768615 0.000027 0.000129 -0.000274 df Au 7.151563 23.464554 13.145005 0.000098 0.000146 0.000138 df Au 10.511533 22.470929 19.303722 -0.000195 0.000116 -0.000010 df S 6.460933 22.930466 17.492568 0.000175 0.000071 -0.000113 df Au 18.898731 18.863165 13.226560 -0.000103 0.000042 0.000411 df C 6.092846 16.228757 5.804218 0.000060 -0.000030 0.000461 df C 13.017399 6.347588 7.325749 0.000010 -0.000269 0.000110 df C 5.331206 15.459960 18.607170 -0.000080 -0.000066 -0.000245 df C 13.594615 6.901572 20.628408 0.000105 -0.000266 -0.000024 df C 5.331701 26.047715 18.513759 0.000265 -0.000470 -0.000023 df C 4.081292 22.631581 7.825836 -0.000018 -0.000039 0.000017 df C 15.270406 21.627369 3.180784 -0.000201 -0.000380 0.000393 df C 14.186714 19.150766 23.193529 -0.000084 -0.000238 0.000027 df C 11.105325 29.294992 20.750242 -0.000607 0.000111 0.000033 df C 22.705575 32.179059 19.209196 -0.000093 0.000008 -0.000014 df C 23.041992 31.393823 5.887586 0.000454 0.000171 0.000008 df C 11.110906 30.316549 7.225440 0.000115 -0.000247 0.000168 df C 23.190939 20.757171 3.201557 -0.000142 0.000073 0.000112 df C 29.551296 29.997970 8.054666 0.000160 -0.000447 -0.000068 df C 31.852597 27.141656 18.724399 0.000179 0.000250 0.000235 df C 21.396031 22.719266 23.207377 0.000720 -0.000373 -0.000526 df C 31.872674 20.392726 20.679117 0.000266 0.000631 0.000750 df C 28.430724 8.922849 19.262169 -0.000361 0.000697 0.000205 df C 27.652300 9.269998 5.787763 -0.000077 -0.000126 0.000069 df C 32.755222 20.044150 7.463477 -0.000267 -0.000188 -0.000045 df C 18.386897 14.284433 3.263985 0.000861 -0.000160 0.000707 df C 23.156254 4.137240 7.926483 0.000219 -0.000342 -0.000167 df C 19.450710 3.515139 18.535460 0.000408 0.000388 -0.000057 df C 20.869963 14.691516 23.210983 0.000133 0.000066 0.000128 df H 5.692309 14.655887 4.513877 -0.000347 -0.000073 -0.000159 df H 7.481546 17.515270 4.962674 0.000284 0.000265 0.000104 df H 4.332113 17.248850 6.203295 -0.000517 0.000096 0.000127 df H 12.039332 6.256121 9.146267 -0.000002 0.000086 -0.000285 df H 14.757195 5.222896 7.391860 0.000144 0.000299 -0.000052 df H 11.782083 5.668010 5.805841 0.000298 -0.000001 -0.000211 df H 4.342963 14.275129 19.993249 -0.000012 -0.000050 0.000090 df H 5.266618 14.580232 16.736397 0.000305 -0.000225 0.000238 df H 4.481964 17.349908 18.543773 0.000236 0.000086 -0.000033 df H 14.161376 4.936317 20.291735 -0.000244 0.000075 0.000084 df H 11.966209 6.933725 21.909965 0.000052 0.000046 0.000141 df H 15.171693 7.963547 21.447833 -0.000160 -0.000184 -0.000049 df H 5.285463 26.060402 20.586693 0.000073 -0.000074 0.000334 df H 3.415250 26.306612 17.765050 -0.000127 0.000218 0.000192 df H 6.569221 27.549859 17.812907 0.000259 0.000512 -0.000031 df H 3.954349 20.741516 8.656214 -0.000186 -0.000220 0.000108 df H 4.052586 22.516389 5.756721 0.000208 -0.000024 0.000113 df H 2.504638 23.803456 8.488199 0.000218 0.000021 -0.000192 df H 14.081052 22.440790 1.690176 0.000067 -0.000048 0.000068 df H 16.874990 20.624268 2.332054 0.000204 -0.000103 -0.000087 df H 15.972761 23.126851 4.419842 0.000194 0.000169 0.000057 df H 16.074262 18.751295 23.950301 0.000013 0.000180 -0.000241 df H 13.597206 17.598963 21.961597 0.000063 0.000160 0.000067 df H 12.835325 19.380448 24.748797 0.000119 -0.000132 -0.000049 df H 11.330484 27.402512 21.559329 -0.000081 0.000052 -0.000139 df H 9.101862 29.668386 20.379133 -0.000030 -0.000100 0.000002 df H 11.842335 30.727134 22.054665 -0.000093 -0.000089 0.000109 df H 22.010037 32.909902 17.402354 -0.000365 -0.000078 0.000054 df H 24.765755 31.948047 19.140199 0.000149 -0.000210 -0.000002 df H 22.173611 33.457725 20.754429 -0.000083 0.000103 0.000392 df H 21.841372 32.410488 4.538318 0.000130 0.000255 -0.000001 df H 23.609456 29.559404 5.109161 -0.000074 -0.000323 0.000178 df H 24.720779 32.539030 6.300307 0.000053 0.000353 -0.000142 df H 9.230728 29.444290 7.278591 -0.000127 -0.000075 -0.000002 df H 11.214274 31.699055 5.682870 0.000171 -0.000281 -0.000159 df H 11.528777 31.231296 9.033481 0.000282 0.000293 -0.000122 df H 24.449042 21.404146 1.686214 0.000096 -0.000436 -0.000295 df H 21.506821 19.867885 2.382801 -0.000062 0.000157 0.000136 df H 24.175009 19.388419 4.399044 -0.000007 0.000131 -0.000319 df H 29.591555 30.077638 5.983711 -0.000051 0.000115 -0.000053 df H 31.294570 30.815879 8.826500 -0.000053 0.000269 -0.000007 df H 27.914462 31.031467 8.779897 0.000126 0.000120 -0.000014 df H 32.990224 28.706156 17.978183 -0.000175 -0.000110 -0.000118 df H 32.559486 25.341390 17.994244 -0.000016 -0.000001 0.000121 df H 31.904897 27.152329 20.796515 -0.000106 0.000088 0.000131 df H 20.133003 21.280843 24.005036 -0.000397 -0.000010 -0.000170 df H 20.305759 23.962366 21.965470 -0.000408 0.000196 0.000063 df H 22.261575 23.823483 24.733786 -0.000078 0.000063 0.000092 df H 33.273293 21.869085 20.289026 0.000124 -0.000145 -0.000344 df H 32.686993 18.996683 21.976379 -0.000056 -0.000151 0.000037 df H 30.166252 21.233225 21.501599 -0.000150 0.000141 0.000238 df H 29.282571 9.067854 17.381379 -0.000131 0.000098 -0.000178 df H 27.187101 7.264816 19.352336 -0.000503 0.000090 0.000195 df H 29.908970 8.796036 20.711600 0.000156 0.000234 0.000135 df H 27.649307 7.225822 6.130391 0.000347 -0.000008 -0.000069 df H 29.210956 9.748499 4.508278 -0.000433 0.000133 0.000065 df H 25.847950 9.853568 4.958347 0.000181 0.000006 0.000040 df H 32.940633 22.109226 7.458473 -0.000193 -0.000205 -0.000045 df H 33.998027 19.206653 6.029936 0.000017 0.000077 -0.000121 df H 33.217773 19.294189 9.335128 -0.000099 -0.000119 -0.000170 df H 18.331263 12.898361 1.722977 -0.000134 0.000172 -0.000186 df H 18.398844 16.202826 2.478144 -0.000131 0.000123 -0.000112 df H 16.737485 14.051474 4.489628 -0.000031 -0.000007 0.000266 df H 23.148256 4.022568 5.856431 -0.000034 -0.000074 -0.000059 df H 23.020986 2.236818 8.744885 0.000012 0.000106 0.000198 df H 24.879417 5.069267 8.587788 -0.000110 0.000112 -0.000214 df H 19.387638 3.412682 20.605583 0.000009 -0.000036 0.000232 df H 20.201034 1.742877 17.758249 -0.000292 -0.000516 -0.000228 df H 17.558275 3.861806 17.774378 -0.000242 -0.000173 -0.000149 df H 22.461289 15.055721 21.943811 -0.000166 -0.000351 -0.000077 df H 21.449757 13.377084 24.705401 0.000385 0.000083 -0.000093 df H 20.227528 16.477993 24.044513 -0.000187 0.000198 -0.000053 df binding energy -20.8315365Ha -566.85519eV -13072.248kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6003675Ha Electrostatic = -0.4904019Ha Exchange-correlation = 7.3474635Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3941530Ha ===================== Total DFT-D energy = -18979.0139465Ha Total Energy Binding E Time Iter Ef -18979.013947Ha -20.8315365Ha 197.3m 15 Df binding energy extrapolated to T=0K -20.8315365 Ha -566.85519 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 211 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.853330 11.159566 9.344467 2 S 7.614073 11.724622 11.363666 3 Au 8.382754 9.840017 4.633177 4 S 7.085458 10.209723 2.606373 5 Au 9.533492 12.844220 7.005449 6 Au 11.576116 14.092817 8.533890 7 Au 7.229688 13.399285 5.458724 8 Au 7.753973 8.162354 6.982859 9 Au 5.676732 9.319493 8.513621 10 Au 8.475173 5.903876 5.443408 11 Au 12.327142 11.897420 7.001829 12 Au 14.475945 10.778359 8.283099 13 Au 11.631518 14.230647 5.723044 14 Au 14.312332 10.723519 5.459038 15 Au 7.177575 11.078263 6.979399 16 S 4.558075 8.387509 10.419687 17 S 15.597614 10.220735 3.487447 18 Au 12.722150 8.965296 7.024859 19 Au 11.570602 10.351675 9.358010 20 S 12.655816 11.145308 11.379623 21 Au 10.692879 11.471438 4.639493 22 S 11.700085 12.444084 2.647261 23 Au 12.757143 6.583120 8.557676 24 S 11.267066 16.408183 4.694431 25 S 11.301818 15.375670 10.536171 26 Au 10.488297 6.997606 7.005504 27 S 14.003883 6.184486 10.570853 28 Au 12.865127 6.459799 5.736632 29 S 14.929609 5.739437 4.676462 30 S 16.501608 9.951215 9.343033 31 Au 8.405690 5.728074 8.271134 32 S 6.677406 4.361545 9.297067 33 S 7.381239 5.081127 3.465962 34 S 7.085868 14.707403 3.450510 35 Au 9.497188 8.402325 9.348814 36 S 9.621364 7.048987 11.377669 37 Au 10.966853 8.657087 4.663740 38 S 11.295598 7.329693 2.652601 39 Au 7.096820 13.504879 8.279864 40 Au 5.520602 9.312332 5.693482 41 S 3.833957 7.898567 4.663545 42 S 6.774231 15.657125 9.379947 43 Au 5.645171 6.388940 9.862114 44 Au 5.607190 6.488588 4.063724 45 Au 9.035038 15.490996 9.966417 46 Au 9.192182 15.531697 4.061838 47 Au 15.237844 8.078347 9.956124 48 Au 15.244191 7.984348 4.094152 49 Au 10.999465 5.282921 3.786160 50 S 10.761765 3.125803 4.715009 51 Au 11.083185 3.391686 7.025306 52 Au 10.530740 5.185097 10.261706 53 S 11.443011 3.214370 9.338823 54 Au 13.613705 13.225273 3.785375 55 S 15.572774 14.109908 4.764127 56 Au 15.178246 14.236871 7.072104 57 Au 13.848495 12.860983 10.283597 58 S 15.118424 14.642003 9.385029 59 Au 5.461056 11.502886 3.726579 60 S 3.719110 12.809133 4.640151 61 Au 3.784444 12.416907 6.956037 62 Au 5.562464 11.891104 10.215090 63 S 3.418979 12.134280 9.256668 64 Au 10.000778 9.981957 6.999194 65 C 3.224195 8.587889 3.071460 66 C 6.888511 3.358999 3.876619 67 C 2.821153 8.181059 9.846490 68 C 7.193960 3.652155 10.916083 69 C 2.821415 13.783857 9.797059 70 C 2.159727 11.976117 4.141254 71 C 8.080751 11.444711 1.683198 72 C 7.507286 10.134149 12.273487 73 C 5.876685 15.502242 10.980555 74 C 12.015273 17.028425 10.165069 75 C 12.193297 16.612896 3.115576 76 C 5.879638 16.042827 3.823538 77 C 12.272116 10.984222 1.694191 78 C 15.637873 15.874242 4.262346 79 C 16.855668 14.362746 9.908525 80 C 11.322292 12.022518 12.280815 81 C 16.866292 10.791366 10.942918 82 C 15.044891 4.721769 10.193101 83 C 14.632967 4.905472 3.062752 84 C 17.333317 10.606908 3.949502 85 C 9.729927 7.558997 1.727227 86 C 12.253762 2.189333 4.194514 87 C 10.292872 1.860131 9.808543 88 C 11.043909 7.774415 12.282723 89 H 3.012240 7.755561 2.388641 90 H 3.959063 9.268682 2.626134 91 H 2.292456 9.127698 3.282642 92 H 6.370940 3.310597 4.839996 93 H 7.809171 2.763838 3.911604 94 H 6.234810 2.999382 3.072319 95 H 2.298197 7.554073 10.579972 96 H 2.786974 7.715527 8.856520 97 H 2.371753 9.181176 9.812942 98 H 7.493877 2.612187 10.737924 99 H 6.332245 3.669169 11.594254 100 H 8.028514 4.214128 11.349704 101 H 2.796947 13.790571 10.894009 102 H 1.807272 13.920859 9.400860 103 H 3.476282 14.578758 9.426184 104 H 2.092552 10.975937 4.580671 105 H 2.144536 11.915160 3.046326 106 H 1.325397 12.596247 4.491762 107 H 7.451372 11.875155 0.894403 108 H 8.929860 10.913893 1.234070 109 H 8.452421 12.238203 2.338880 110 H 8.506133 9.922758 12.673953 111 H 7.195332 9.312970 11.621577 112 H 6.792162 10.255691 13.096499 113 H 5.995834 14.500785 11.408705 114 H 4.816498 15.699834 10.784173 115 H 6.266694 16.260099 11.670826 116 H 11.647210 17.415170 9.208929 117 H 13.105473 16.906178 10.128557 118 H 11.733770 17.705066 10.982771 119 H 11.557956 17.150892 2.401574 120 H 12.493586 15.642163 2.703651 121 H 13.081673 17.218913 3.333979 122 H 4.884691 15.581247 3.851665 123 H 5.934338 16.774417 3.007245 124 H 6.100766 16.526890 4.780312 125 H 12.937876 11.326586 0.892306 126 H 11.380919 10.513632 1.260924 127 H 12.792864 10.259910 2.327874 128 H 15.659176 15.916401 3.166443 129 H 16.560373 16.307061 4.670783 130 H 14.771697 16.421145 4.646121 131 H 17.457675 15.190644 9.513645 132 H 17.229738 13.410086 9.522144 133 H 16.883345 14.368394 11.005042 134 H 10.653926 11.261337 12.702918 135 H 10.745345 12.680338 11.623626 136 H 11.780318 12.606844 13.088556 137 H 17.607468 11.572621 10.736490 138 H 17.297212 10.052612 11.629399 139 H 15.963293 11.236139 11.378156 140 H 15.495669 4.798501 9.197830 141 H 14.386794 3.844375 10.240815 142 H 15.827145 4.654662 10.960107 143 H 14.631383 3.823740 3.244063 144 H 15.457772 5.158683 2.385678 145 H 13.678146 5.214284 2.623844 146 H 17.431432 11.699699 3.946854 147 H 17.990981 10.163723 3.190905 148 H 17.578088 10.210045 4.939937 149 H 9.700487 6.825519 0.911760 150 H 9.736249 8.574166 1.311377 151 H 8.857095 7.435720 2.375809 152 H 12.249529 2.128651 3.099090 153 H 12.182181 1.183673 4.627594 154 H 13.165621 2.682540 4.544462 155 H 10.259496 1.805913 10.904005 156 H 10.689927 0.922291 9.397260 157 H 9.291439 2.043580 9.405796 158 H 11.886002 7.967144 11.612165 159 H 11.350723 7.078848 13.073535 160 H 10.703947 8.719778 12.723808 ---------------------------------------------------------------------- Energy is -20.831536496 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.111 4.544 Dihedral: 7 39 9 40 -6.197 -5.496 Dihedral: 40 9 31 10 5.882 5.258 Dihedral: 10 31 23 28 -6.098 -5.341 Dihedral: 28 23 12 14 5.624 4.829 Dihedral: 14 12 6 13 -5.927 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 211 -18979.0139465 -0.0000504 0.001050 0.015425 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619807Ha -20.4373970Ha 1.44E-02 197.4m 1 Ef -18978.613053Ha -20.4306428Ha 1.12E-02 197.4m 2 Ef -18978.620609Ha -20.4381990Ha 2.47E-03 197.5m 3 Ef -18978.619937Ha -20.4375267Ha 1.21E-03 197.5m 4 Ef -18978.619826Ha -20.4374162Ha 8.18E-04 197.6m 5 Ef -18978.619792Ha -20.4373819Ha 5.73E-04 197.6m 6 Ef -18978.619790Ha -20.4373798Ha 9.08E-05 197.7m 7 Ef -18978.619810Ha -20.4374002Ha 3.76E-05 197.7m 8 Ef -18978.619814Ha -20.4374040Ha 1.87E-05 197.8m 9 Ef -18978.619815Ha -20.4374054Ha 1.04E-05 197.8m 10 Ef -18978.619816Ha -20.4374064Ha 5.88E-06 197.9m 11 Ef -18978.619817Ha -20.4374073Ha 2.62E-06 197.9m 12 Ef -18978.619818Ha -20.4374079Ha 1.14E-06 198.0m 13 Ef -18978.619818Ha -20.4374080Ha 6.77E-07 198.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16880Ha -4.593eV Energy of Lowest Unoccupied Molecular Orbital: -0.11564Ha -3.147eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.729867 21.087508 17.659101 -0.000154 -0.000094 -0.000067 df S 14.388279 22.156105 21.475073 -0.000021 0.000112 -0.000238 df Au 15.840918 18.595727 8.756457 -0.000092 0.000119 -0.000478 df S 13.390670 19.291430 4.927445 -0.000111 -0.000312 0.000065 df Au 18.016365 24.270288 13.238847 -0.000164 -0.000205 -0.000143 df Au 21.876747 26.629765 16.122996 0.001625 0.004156 0.000635 df Au 13.663860 25.318767 10.315470 -0.002902 0.002955 -0.000582 df Au 14.653753 15.423909 13.194948 0.000485 0.000269 0.000140 df Au 10.728458 17.607910 16.086885 -0.004017 -0.000805 0.000392 df Au 16.017016 11.155735 10.287547 -0.000928 -0.003652 -0.000098 df Au 23.294496 22.480468 13.230045 -0.000068 -0.000833 -0.000468 df Au 27.355893 20.366350 15.653308 -0.004159 -0.000714 -0.000048 df Au 21.978433 26.889830 10.810156 -0.001648 -0.003394 -0.000319 df Au 27.044277 20.260562 10.314420 0.003898 0.001097 -0.000701 df Au 13.564072 20.932443 13.189676 0.000334 -0.000304 -0.000055 df S 8.606432 15.855683 19.689744 0.000406 0.000043 0.000065 df S 29.478000 19.317132 6.590567 0.000337 0.000446 -0.000400 df Au 24.041081 16.942618 13.274144 0.000032 0.000081 0.000082 df Au 21.862244 19.559756 17.682935 0.000419 -0.000211 0.000107 df S 23.914475 21.061385 21.502293 -0.000711 -0.000071 0.000094 df Au 20.208935 21.676626 8.767382 0.000012 -0.000179 -0.000260 df S 22.113294 23.513301 5.003717 -0.000174 0.000121 0.000044 df Au 24.109360 12.444861 16.169316 0.003063 -0.003353 0.000455 df S 21.290804 31.004959 8.867061 -0.000493 -0.000480 0.000284 df S 21.363025 29.057393 19.906560 0.000487 -0.000263 -0.000506 df Au 19.820459 13.222732 13.241850 -0.000467 0.000105 0.000028 df S 26.462015 11.683860 19.974110 -0.000094 0.000079 -0.000040 df Au 24.313177 12.211712 10.839725 -0.002657 0.003338 -0.000553 df S 28.211204 10.844245 8.831365 -0.000374 -0.000012 -0.000370 df S 31.181263 18.804342 17.661719 -0.000145 -0.000132 -0.000466 df Au 15.882861 10.827588 15.632092 0.001596 0.003919 -0.000002 df S 12.613304 8.244098 17.573660 -0.000028 0.000095 -0.000003 df S 13.950313 9.595733 6.554190 0.000013 -0.000041 -0.000484 df S 13.380662 27.793888 6.524684 -0.000314 -0.000101 0.000092 df Au 17.948297 15.873561 17.666792 -0.000305 -0.000223 -0.000380 df S 18.185838 13.320164 21.503729 -0.000012 -0.000837 0.000067 df Au 20.721936 16.354741 8.817723 0.000058 -0.000157 0.000731 df S 21.343408 13.851142 5.011872 -0.000423 -0.000124 0.000138 df Au 13.411830 25.519296 15.647662 0.002168 -0.002716 0.000412 df Au 10.434286 17.595226 10.755003 0.003917 0.001027 -0.000145 df S 7.245792 14.926884 8.806377 -0.000056 0.000558 -0.000654 df S 12.801692 29.586915 17.728064 0.000148 -0.000071 -0.000188 df Au 10.664273 12.079154 18.636464 -0.000221 0.000178 0.000286 df Au 10.598510 12.259823 7.677895 -0.000044 -0.000186 -0.000227 df Au 17.076456 29.272028 18.829266 -0.000053 -0.000173 0.000288 df Au 17.366767 29.346632 7.677068 0.000335 -0.000051 -0.000102 df Au 28.792238 15.263125 18.815521 0.000102 0.000085 0.000341 df Au 28.808225 15.090451 7.737097 0.000040 -0.000353 0.000057 df Au 20.786494 9.983182 7.153958 0.000218 -0.000067 0.000131 df S 20.341388 5.903941 8.909585 -0.000318 -0.000067 0.000120 df Au 20.943803 6.410505 13.274362 0.000091 0.000097 0.000201 df Au 19.902125 9.798613 19.393041 -0.000023 0.000071 0.000068 df S 21.619637 6.072247 17.645565 0.000060 -0.000171 0.000352 df Au 25.728776 24.994023 7.155155 0.000485 0.000300 0.000171 df S 29.429748 26.669860 9.004388 -0.000232 -0.000232 0.000451 df Au 28.684920 26.907313 13.366514 0.000028 0.000050 -0.000356 df Au 26.167744 24.304070 19.431185 -0.000073 -0.000178 -0.000064 df S 28.572981 27.669706 17.737106 0.000472 0.000646 -0.000169 df Au 10.319281 21.734760 7.043180 -0.000286 -0.000039 0.000231 df S 7.024513 24.204719 8.765850 0.000038 0.000256 -0.000354 df Au 7.149729 23.465782 13.143371 0.000091 0.000131 0.000049 df Au 10.512505 22.470799 19.302128 -0.000056 0.000075 -0.000034 df S 6.460110 22.934740 17.493032 0.000139 0.000020 0.000058 df Au 18.896893 18.861448 13.226976 -0.000162 -0.000007 0.000400 df C 6.099032 16.225629 5.794439 0.000125 -0.000087 0.000522 df C 13.016844 6.344370 7.338357 0.000031 -0.000032 -0.000001 df C 5.328673 15.461974 18.596574 0.000098 -0.000032 -0.000054 df C 13.590870 6.911707 20.637378 0.000004 -0.000166 0.000124 df C 5.334631 26.055344 18.511474 0.000147 -0.000056 0.000043 df C 4.079360 22.622882 7.827856 -0.000237 -0.000157 0.000051 df C 15.270300 21.627014 3.179551 -0.000035 -0.000231 0.000189 df C 14.185507 19.149210 23.194293 -0.000069 -0.000498 0.000237 df C 11.114161 29.293251 20.759095 -0.000481 0.000208 0.000316 df C 22.710006 32.179576 19.200823 -0.000001 0.000082 0.000026 df C 23.034422 31.391124 5.877795 0.000393 0.000141 -0.000224 df C 11.107375 30.319130 7.237315 0.000248 -0.000395 0.000078 df C 23.195464 20.755396 3.201266 0.000043 -0.000011 -0.000230 df C 29.547010 30.006600 8.057339 0.000213 0.000227 -0.000158 df C 31.857169 27.133288 18.722038 0.000416 0.000157 0.000282 df C 21.394545 22.719740 23.209140 0.000456 -0.000278 -0.000422 df C 31.866599 20.386140 20.688661 0.000121 0.000443 0.000772 df C 28.432136 8.919470 19.253699 -0.000197 0.000352 0.000102 df C 27.650211 9.277866 5.778973 -0.000055 0.000085 0.000484 df C 32.756135 20.048453 7.472549 -0.000013 -0.000131 -0.000092 df C 18.384045 14.284476 3.263029 0.000831 -0.000137 0.000641 df C 23.165624 4.141032 7.927902 0.000065 -0.000159 -0.000136 df C 19.442340 3.516409 18.533494 0.000392 0.000430 0.000016 df C 20.873887 14.693301 23.213121 0.000179 0.000260 0.000246 df H 5.698155 14.652634 4.504296 -0.000417 -0.000003 -0.000223 df H 7.489662 17.510026 4.953368 0.000233 0.000217 0.000140 df H 4.338420 17.247527 6.188722 -0.000473 0.000047 0.000084 df H 12.038660 6.256552 9.159728 -0.000099 0.000023 -0.000092 df H 14.756327 5.218408 7.407285 0.000292 0.000213 -0.000018 df H 11.780855 5.661587 5.819941 0.000224 -0.000034 -0.000295 df H 4.339142 14.275076 19.979848 0.000086 -0.000085 0.000082 df H 5.269792 14.581781 16.725297 0.000268 -0.000300 0.000078 df H 4.475937 17.350713 18.529941 0.000161 0.000199 -0.000088 df H 14.158241 4.945655 20.304127 -0.000235 -0.000031 0.000032 df H 11.963239 6.945663 21.919746 0.000093 0.000026 0.000158 df H 15.168225 7.976108 21.453762 -0.000088 -0.000143 0.000020 df H 5.288287 26.067119 20.583764 0.000096 -0.000159 0.000115 df H 3.418888 26.316311 17.762324 -0.000097 0.000177 0.000251 df H 6.576410 27.553002 17.810514 0.000201 0.000304 0.000030 df H 3.962057 20.732696 8.658275 -0.000076 -0.000131 0.000053 df H 4.048928 22.508187 5.759174 0.000224 0.000033 0.000270 df H 2.499811 23.790153 8.491113 0.000202 0.000014 -0.000300 df H 14.082881 22.439102 1.686551 0.000180 0.000029 -0.000031 df H 16.875995 20.624780 2.332873 0.000086 -0.000026 -0.000091 df H 15.970154 23.127024 4.419087 0.000160 0.000109 0.000059 df H 16.072291 18.748563 23.949993 -0.000275 0.000205 -0.000325 df H 13.596354 17.599502 21.960551 0.000167 0.000328 0.000141 df H 12.835221 19.377879 24.750046 0.000270 -0.000182 -0.000111 df H 11.342567 27.400675 21.566673 -0.000136 0.000074 -0.000174 df H 9.108947 29.663810 20.393085 -0.000126 -0.000151 -0.000013 df H 11.853426 30.725744 22.061580 -0.000121 -0.000119 0.000112 df H 22.016459 32.906739 17.392185 -0.000335 -0.000091 0.000193 df H 24.770110 31.950252 19.135717 0.000027 -0.000203 0.000006 df H 22.173212 33.459695 20.742052 -0.000084 -0.000091 0.000186 df H 21.829860 32.405272 4.530701 0.000245 0.000248 0.000075 df H 23.604240 29.557578 5.099094 -0.000006 -0.000283 0.000121 df H 24.711954 32.540181 6.284947 0.000024 0.000373 -0.000201 df H 9.225142 29.450934 7.290967 -0.000183 -0.000084 0.000012 df H 11.212592 31.703802 5.696890 0.000221 -0.000328 -0.000159 df H 11.528759 31.230597 9.046441 0.000279 0.000328 -0.000076 df H 24.455247 21.404308 1.689492 -0.000182 -0.000437 -0.000115 df H 21.511924 19.870161 2.378430 0.000125 0.000266 0.000226 df H 24.174031 19.382899 4.399114 -0.000088 0.000062 -0.000277 df H 29.584018 30.084421 5.987390 -0.000081 0.000038 0.000329 df H 31.289673 30.826627 8.826149 -0.000213 0.000168 -0.000144 df H 27.908521 31.034614 8.783639 0.000342 -0.000109 -0.000177 df H 32.997899 28.694515 17.974039 -0.000168 -0.000133 -0.000069 df H 32.554984 25.331317 17.988793 -0.000142 0.000112 0.000128 df H 31.913889 27.143804 20.793915 -0.000045 0.000139 0.000089 df H 20.132441 21.281269 24.008010 -0.000394 0.000033 -0.000142 df H 20.303245 23.962374 21.967422 -0.000458 0.000185 -0.000004 df H 22.262329 23.822903 24.735552 -0.000016 0.000085 0.000250 df H 33.264881 21.866642 20.302501 0.000270 -0.000017 -0.000380 df H 32.684006 18.988294 21.982221 -0.000018 -0.000174 0.000045 df H 30.158470 21.221405 21.512996 -0.000172 0.000152 0.000229 df H 29.284112 9.069969 17.373206 -0.000089 0.000078 -0.000236 df H 27.188802 7.261058 19.339886 -0.000498 0.000066 0.000175 df H 29.910090 8.790898 20.703565 0.000227 0.000235 0.000202 df H 27.642390 7.232197 6.115461 0.000393 -0.000171 -0.000093 df H 29.211861 9.754772 4.501737 -0.000336 0.000120 -0.000050 df H 25.848624 9.867864 4.947087 0.000091 0.000086 -0.000065 df H 32.940561 22.113504 7.467025 -0.000219 -0.000227 -0.000004 df H 34.000900 19.209342 6.042322 -0.000155 0.000079 -0.000086 df H 33.212308 19.299982 9.346367 -0.000142 -0.000102 -0.000134 df H 18.329071 12.899497 1.720720 -0.000143 0.000095 -0.000246 df H 18.395865 16.203990 2.479896 -0.000133 0.000143 -0.000062 df H 16.734072 14.050595 4.488059 -0.000106 0.000024 0.000269 df H 23.161959 4.025955 5.857359 0.000018 -0.000199 -0.000212 df H 23.033154 2.239007 8.743877 -0.000005 -0.000013 0.000163 df H 24.886385 5.075935 8.592815 0.000027 0.000181 -0.000155 df H 19.375501 3.413456 20.603913 -0.000027 -0.000150 0.000385 df H 20.194431 1.743759 17.758363 -0.000153 -0.000522 -0.000235 df H 17.551785 3.865382 17.767968 -0.000293 -0.000057 -0.000224 df H 22.464416 15.058135 21.945795 -0.000281 -0.000340 0.000042 df H 21.454455 13.378571 24.706645 0.000356 0.000083 -0.000178 df H 20.231999 16.479640 24.045973 -0.000066 0.000079 -0.000157 df binding energy -20.8315920Ha -566.85670eV -13072.282kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6110510Ha Electrostatic = -0.4788526Ha Exchange-correlation = 7.3465732Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3941839Ha ===================== Total DFT-D energy = -18979.0140020Ha Total Energy Binding E Time Iter Ef -18979.014002Ha -20.8315920Ha 198.2m 15 Df binding energy extrapolated to T=0K -20.8315920 Ha -566.85670 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 212 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.853064 11.159029 9.344794 2 S 7.613949 11.724506 11.364119 3 Au 8.382653 9.840435 4.633718 4 S 7.086037 10.208585 2.607491 5 Au 9.533850 12.843283 7.005696 6 Au 11.576676 14.091865 8.531922 7 Au 7.230603 13.398115 5.458712 8 Au 7.754432 8.161981 6.982466 9 Au 5.677256 9.317705 8.512813 10 Au 8.475840 5.903361 5.443935 11 Au 12.326916 11.896152 7.001038 12 Au 14.476115 10.777408 8.283374 13 Au 11.630486 14.229485 5.720488 14 Au 14.311215 10.721428 5.458156 15 Au 7.177798 11.076972 6.979676 16 S 4.554327 8.390466 10.419364 17 S 15.599086 10.222186 3.487578 18 Au 12.721992 8.965648 7.024375 19 Au 11.569001 10.350577 9.357406 20 S 12.654995 11.145205 11.378523 21 Au 10.694108 11.470777 4.639499 22 S 11.701851 12.442703 2.647853 23 Au 12.758124 6.585537 8.556433 24 S 11.266608 16.407118 4.692246 25 S 11.304826 15.376510 10.534098 26 Au 10.488535 6.997168 7.007285 27 S 14.003095 6.182832 10.569844 28 Au 12.865979 6.462160 5.736135 29 S 14.928726 5.738528 4.673357 30 S 16.500414 9.950829 9.346179 31 Au 8.404848 5.729713 8.272147 32 S 6.674673 4.362589 9.299580 33 S 7.382188 5.077843 3.468328 34 S 7.080741 14.707892 3.452714 35 Au 9.497830 8.399927 9.348864 36 S 9.623531 7.048727 11.379283 37 Au 10.965576 8.654556 4.666138 38 S 11.294445 7.329709 2.652169 39 Au 7.097235 13.504230 8.280386 40 Au 5.521587 9.310993 5.691302 41 S 3.834308 7.898967 4.660134 42 S 6.774363 15.656721 9.381288 43 Au 5.643290 6.392013 9.861992 44 Au 5.608490 6.487619 4.062967 45 Au 9.036471 15.490090 9.964018 46 Au 9.190097 15.529569 4.062530 47 Au 15.236196 8.076898 9.956745 48 Au 15.244656 7.985523 4.094295 49 Au 10.999739 5.282872 3.785712 50 S 10.764199 3.124231 4.714749 51 Au 11.082983 3.392293 7.024490 52 Au 10.531751 5.185203 10.262355 53 S 11.440619 3.213295 9.337631 54 Au 13.615082 13.226267 3.786345 55 S 15.573552 14.113082 4.764917 56 Au 15.179406 14.238737 7.073254 57 Au 13.847374 12.861160 10.282540 58 S 15.120171 14.642178 9.386072 59 Au 5.460728 11.501540 3.727090 60 S 3.717212 12.808586 4.638688 61 Au 3.783474 12.417557 6.955172 62 Au 5.562978 11.891035 10.214246 63 S 3.418543 12.136542 9.256914 64 Au 9.999805 9.981048 6.999414 65 C 3.227469 8.586233 3.066285 66 C 6.888217 3.357296 3.883291 67 C 2.819812 8.182124 9.840883 68 C 7.191979 3.657518 10.920830 69 C 2.822965 13.787894 9.795850 70 C 2.158704 11.971513 4.142323 71 C 8.080695 11.444523 1.682546 72 C 7.506647 10.133325 12.273891 73 C 5.881361 15.501321 10.985240 74 C 12.017618 17.028698 10.160638 75 C 12.189291 16.611467 3.110395 76 C 5.877770 16.044193 3.829822 77 C 12.274511 10.983282 1.694037 78 C 15.635604 15.878809 4.263760 79 C 16.858088 14.358317 9.907276 80 C 11.321506 12.022769 12.281748 81 C 16.863078 10.787880 10.947968 82 C 15.045639 4.719980 10.188619 83 C 14.631862 4.909635 3.058101 84 C 17.333800 10.609184 3.954302 85 C 9.728417 7.559019 1.726721 86 C 12.258720 2.191340 4.195265 87 C 10.288443 1.860803 9.807502 88 C 11.045985 7.775360 12.283854 89 H 3.015334 7.753840 2.383571 90 H 3.963358 9.265907 2.621209 91 H 2.295793 9.126998 3.274931 92 H 6.370585 3.310825 4.847119 93 H 7.808712 2.761463 3.919766 94 H 6.234160 2.995983 3.079780 95 H 2.296175 7.554045 10.572880 96 H 2.788654 7.716346 8.850646 97 H 2.368564 9.181602 9.805622 98 H 7.492219 2.617128 10.744481 99 H 6.330674 3.675486 11.599430 100 H 8.026679 4.220775 11.352842 101 H 2.798441 13.794126 10.892459 102 H 1.809198 13.925992 9.399417 103 H 3.480087 14.580421 9.424918 104 H 2.096630 10.971270 4.581762 105 H 2.142600 11.910820 3.047624 106 H 1.322843 12.589207 4.493304 107 H 7.452340 11.874262 0.892484 108 H 8.930392 10.914163 1.234503 109 H 8.451042 12.238294 2.338480 110 H 8.505090 9.921312 12.673791 111 H 7.194881 9.313256 11.621023 112 H 6.792107 10.254332 13.097161 113 H 6.002228 14.499813 11.412592 114 H 4.820247 15.697412 10.791556 115 H 6.272563 16.259364 11.674486 116 H 11.650608 17.413496 9.203548 117 H 13.107778 16.907345 10.126185 118 H 11.733558 17.706108 10.976221 119 H 11.551865 17.148131 2.397544 120 H 12.490826 15.641197 2.698324 121 H 13.077003 17.219522 3.325851 122 H 4.881735 15.584763 3.858214 123 H 5.933448 16.776929 3.014664 124 H 6.100756 16.526520 4.787171 125 H 12.941159 11.326672 0.894041 126 H 11.383620 10.514836 1.258611 127 H 12.792346 10.256988 2.327911 128 H 15.655188 15.919990 3.168391 129 H 16.557782 16.312749 4.670597 130 H 14.768554 16.422810 4.648102 131 H 17.461736 15.184483 9.511452 132 H 17.227356 13.404755 9.519259 133 H 16.888103 14.363883 11.003666 134 H 10.653629 11.261562 12.704492 135 H 10.744015 12.680342 11.624659 136 H 11.780717 12.606537 13.089490 137 H 17.603017 11.571329 10.743621 138 H 17.295631 10.048172 11.632490 139 H 15.959175 11.229884 11.384187 140 H 15.496485 4.799621 9.193505 141 H 14.387694 3.842386 10.234227 142 H 15.827738 4.651943 10.955855 143 H 14.627723 3.827114 3.236162 144 H 15.458251 5.162003 2.382217 145 H 13.678503 5.221849 2.617886 146 H 17.431394 11.701962 3.951380 147 H 17.992502 10.165146 3.197459 148 H 17.575196 10.213111 4.945884 149 H 9.699327 6.826120 0.910566 150 H 9.734672 8.574782 1.312304 151 H 8.855290 7.435255 2.374978 152 H 12.256781 2.130444 3.099581 153 H 12.188620 1.184831 4.627061 154 H 13.169308 2.686069 4.547122 155 H 10.253073 1.806323 10.903121 156 H 10.686433 0.922758 9.397321 157 H 9.288005 2.045472 9.402404 158 H 11.887657 7.968422 11.613215 159 H 11.353209 7.079635 13.074193 160 H 10.706313 8.720650 12.724581 ---------------------------------------------------------------------- Energy is -20.831591974 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.122 4.544 Dihedral: 7 39 9 40 -6.202 -5.496 Dihedral: 40 9 31 10 5.866 5.258 Dihedral: 10 31 23 28 -6.050 -5.341 Dihedral: 28 23 12 14 5.636 4.829 Dihedral: 14 12 6 13 -5.933 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 212 -18979.0140020 -0.0000555 0.000927 0.010759 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619861Ha -20.4374512Ha 1.44E-02 198.3m 1 Ef -18978.613129Ha -20.4307193Ha 1.12E-02 198.4m 2 Ef -18978.620682Ha -20.4382715Ha 2.47E-03 198.4m 3 Ef -18978.619999Ha -20.4375887Ha 1.21E-03 198.5m 4 Ef -18978.619889Ha -20.4374791Ha 8.15E-04 198.5m 5 Ef -18978.619855Ha -20.4374449Ha 5.70E-04 198.6m 6 Ef -18978.619854Ha -20.4374437Ha 9.08E-05 198.6m 7 Ef -18978.619874Ha -20.4374644Ha 3.75E-05 198.7m 8 Ef -18978.619878Ha -20.4374681Ha 1.85E-05 198.7m 9 Ef -18978.619879Ha -20.4374694Ha 1.04E-05 198.8m 10 Ef -18978.619881Ha -20.4374706Ha 5.37E-06 198.8m 11 Ef -18978.619882Ha -20.4374715Ha 2.49E-06 198.9m 12 Ef -18978.619882Ha -20.4374721Ha 1.07E-06 198.9m 13 Ef -18978.619882Ha -20.4374723Ha 6.38E-07 199.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16880Ha -4.593eV Energy of Lowest Unoccupied Molecular Orbital: -0.11560Ha -3.146eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.730136 21.087673 17.659788 -0.000090 -0.000001 -0.000075 df S 14.387850 22.157542 21.475583 -0.000061 0.000176 -0.000243 df Au 15.840946 18.596300 8.758027 -0.000185 0.000087 -0.000430 df S 13.391061 19.289168 4.929919 -0.000156 -0.000510 0.000410 df Au 18.017527 24.268529 13.239949 -0.000077 -0.000197 -0.000086 df Au 21.877290 26.627385 16.119277 0.001610 0.003920 0.000324 df Au 13.666348 25.316543 10.315733 -0.002812 0.002928 -0.000593 df Au 14.653984 15.423187 13.194113 0.000496 0.000273 0.000103 df Au 10.729385 17.605129 16.085724 -0.003937 -0.000811 0.000290 df Au 16.017228 11.154904 10.288093 -0.001067 -0.003715 -0.000257 df Au 23.294736 22.479655 13.229616 -0.000208 -0.000711 -0.000452 df Au 27.356535 20.364029 15.654078 -0.004096 -0.000756 -0.000011 df Au 21.976681 26.888433 10.806385 -0.001651 -0.003399 -0.000363 df Au 27.043246 20.255370 10.313835 0.003917 0.000949 -0.000757 df Au 13.563358 20.931067 13.190336 0.000340 -0.000334 -0.000058 df S 8.600972 15.858847 19.689870 0.000072 0.000052 0.000220 df S 29.479542 19.317407 6.591074 0.000214 0.000292 -0.000389 df Au 24.040426 16.943385 13.273315 0.000033 -0.000054 0.000033 df Au 21.858740 19.557495 17.682121 0.000241 -0.000316 0.000014 df S 23.915364 21.060204 21.500124 -0.000275 -0.000219 -0.000141 df Au 20.211058 21.676544 8.768271 0.000110 -0.000033 -0.000253 df S 22.116282 23.512053 5.005843 -0.000137 0.000094 0.000039 df Au 24.110999 12.449211 16.167378 0.002969 -0.003188 0.000232 df S 21.290972 31.004763 8.864934 -0.000278 -0.000315 0.000419 df S 21.366049 29.059522 19.903901 0.000669 0.000000 -0.000237 df Au 19.821572 13.221603 13.244966 -0.000301 0.000184 0.000167 df S 26.461332 11.682253 19.972901 -0.000299 0.000613 0.000033 df Au 24.315040 12.216192 10.840077 -0.002701 0.003539 -0.000313 df S 28.211226 10.842058 8.828919 -0.000372 -0.000356 -0.000438 df S 31.180608 18.803190 17.665788 -0.000101 0.000043 -0.000168 df Au 15.880326 10.829969 15.633308 0.001697 0.004089 -0.000109 df S 12.607803 8.244284 17.575092 -0.000217 -0.000141 -0.000068 df S 13.951244 9.591699 6.558341 0.000067 -0.000087 -0.000328 df S 13.373827 27.795176 6.528092 -0.000567 -0.000017 0.000125 df Au 17.949584 15.869679 17.667650 -0.000188 -0.000386 -0.000358 df S 18.188242 13.320040 21.505859 0.000040 -0.000788 0.000076 df Au 20.719193 16.350966 8.820462 0.000041 -0.000228 0.000901 df S 21.343106 13.851502 5.010970 -0.000142 -0.000155 0.000192 df Au 13.413601 25.519253 15.648051 0.002179 -0.002731 0.000388 df Au 10.435767 17.591878 10.751755 0.003887 0.000952 -0.000264 df S 7.245738 14.926428 8.803630 -0.000037 0.000617 -0.000422 df S 12.801291 29.587914 17.728458 0.000092 0.000000 -0.000238 df Au 10.660953 12.082316 18.634552 -0.000189 0.000181 0.000237 df Au 10.600009 12.258807 7.677504 0.000019 -0.000174 -0.000296 df Au 17.077950 29.272086 18.823725 -0.000231 -0.000225 0.000217 df Au 17.363488 29.344362 7.679112 0.000250 -0.000138 -0.000128 df Au 28.790574 15.260586 18.815546 -0.000000 -0.000065 0.000366 df Au 28.809618 15.091654 7.737847 0.000052 -0.000049 -0.000023 df Au 20.787040 9.983751 7.153355 0.000212 0.000053 0.000070 df S 20.344517 5.902323 8.909258 -0.000215 -0.000320 0.000365 df Au 20.943231 6.412204 13.272381 0.000130 0.000177 0.000166 df Au 19.903725 9.798870 19.393127 0.000022 0.000065 0.000095 df S 21.616380 6.071630 17.642191 -0.000008 -0.000319 0.000028 df Au 25.730683 24.994722 7.157877 0.000379 0.000320 0.000190 df S 29.431943 26.673547 9.005669 -0.000134 -0.000279 0.000316 df Au 28.686452 26.909696 13.368976 0.000052 0.000082 -0.000118 df Au 26.165999 24.303745 19.428908 -0.000116 -0.000159 -0.000123 df S 28.573261 27.669083 17.738804 0.000313 0.000529 -0.000218 df Au 10.319316 21.732382 7.044723 -0.000180 -0.000178 0.000233 df S 7.022479 24.204079 8.764648 -0.000047 0.000294 -0.000369 df Au 7.147772 23.465704 13.142088 0.000074 0.000123 -0.000083 df Au 10.513512 22.470480 19.299870 0.000074 0.000018 -0.000055 df S 6.459124 22.936560 17.493327 0.000088 0.000044 0.000213 df Au 18.895467 18.859688 13.226831 -0.000183 -0.000044 0.000332 df C 6.102755 16.222679 5.788132 0.000057 -0.000018 0.000307 df C 13.015901 6.342727 7.347023 0.000088 0.000218 -0.000150 df C 5.327157 15.463467 18.590303 0.000309 -0.000002 0.000137 df C 13.587746 6.919083 20.641756 -0.000127 -0.000032 0.000245 df C 5.335099 26.059156 18.509317 -0.000001 0.000468 0.000023 df C 4.078651 22.618348 7.829195 -0.000318 -0.000316 0.000158 df C 15.268829 21.625936 3.177704 0.000139 -0.000029 -0.000056 df C 14.184605 19.150600 23.194994 -0.000034 -0.000465 0.000294 df C 11.120941 29.292973 20.763624 -0.000216 0.000224 0.000440 df C 22.713553 32.180001 19.195270 0.000096 0.000103 0.000093 df C 23.028438 31.389961 5.872031 0.000220 0.000047 -0.000338 df C 11.104288 30.321415 7.245338 0.000264 -0.000400 0.000004 df C 23.198644 20.755396 3.201698 0.000186 -0.000050 -0.000440 df C 29.544768 30.011552 8.059621 0.000197 0.000766 -0.000037 df C 31.858672 27.128133 18.719625 0.000541 -0.000030 0.000201 df C 21.394708 22.719278 23.212121 -0.000073 -0.000016 -0.000123 df C 31.863085 20.380213 20.693098 -0.000047 0.000125 0.000464 df C 28.433876 8.916690 19.247875 0.000037 -0.000089 -0.000007 df C 27.649393 9.282820 5.774055 -0.000053 0.000205 0.000691 df C 32.756604 20.051687 7.478474 0.000201 -0.000059 -0.000126 df C 18.382344 14.284596 3.260310 0.000425 -0.000073 0.000338 df C 23.170828 4.143961 7.928871 -0.000058 0.000107 -0.000056 df C 19.437583 3.517370 18.532280 0.000091 0.000224 0.000062 df C 20.875174 14.693951 23.215384 0.000119 0.000277 0.000266 df H 5.701674 14.649619 4.498882 -0.000419 0.000170 -0.000176 df H 7.494631 17.504834 4.947376 0.000049 0.000085 0.000216 df H 4.343248 17.246380 6.179047 -0.000261 -0.000058 0.000009 df H 12.038366 6.256830 9.169325 -0.000154 -0.000033 0.000027 df H 14.754538 5.214989 7.417344 0.000354 0.000143 0.000022 df H 11.778519 5.657751 5.830451 0.000177 -0.000084 -0.000319 df H 4.337081 14.274836 19.971318 0.000209 -0.000072 0.000037 df H 5.271406 14.583749 16.718470 0.000231 -0.000311 0.000007 df H 4.471632 17.351047 18.521713 0.000119 0.000220 -0.000150 df H 14.157631 4.953103 20.310771 -0.000224 -0.000099 -0.000010 df H 11.960932 6.952268 21.924796 0.000172 -0.000004 0.000133 df H 15.164491 7.986350 21.456097 -0.000018 -0.000128 0.000078 df H 5.288905 26.070097 20.580913 0.000150 -0.000238 -0.000120 df H 3.420505 26.320074 17.759226 0.000101 0.000092 0.000322 df H 6.579416 27.553048 17.808490 0.000016 -0.000053 0.000159 df H 3.968347 20.727968 8.658215 0.000030 0.000077 -0.000045 df H 4.046777 22.504993 5.760685 0.000245 0.000054 0.000354 df H 2.497059 23.781881 8.494291 0.000162 0.000027 -0.000342 df H 14.082951 22.436591 1.682849 0.000316 0.000080 -0.000080 df H 16.875068 20.624090 2.333128 -0.000087 0.000073 -0.000044 df H 15.966647 23.126048 4.417501 0.000090 -0.000036 0.000022 df H 16.070709 18.748594 23.950754 -0.000417 0.000175 -0.000344 df H 13.596061 17.601547 21.960211 0.000218 0.000352 0.000125 df H 12.834756 19.378287 24.751229 0.000324 -0.000216 -0.000075 df H 11.352019 27.400981 21.571285 -0.000225 0.000129 -0.000198 df H 9.113997 29.660029 20.401455 -0.000235 -0.000182 -0.000012 df H 11.860042 30.726846 22.064470 -0.000164 -0.000138 0.000108 df H 22.023215 32.905089 17.385005 -0.000284 -0.000090 0.000330 df H 24.773509 31.952286 19.134344 -0.000119 -0.000150 -0.000003 df H 22.172208 33.461178 20.732845 -0.000071 -0.000296 -0.000030 df H 21.821650 32.403195 4.527107 0.000393 0.000181 0.000193 df H 23.600166 29.558248 5.091449 0.000068 -0.000093 0.000087 df H 24.705736 32.540556 6.274980 -0.000037 0.000311 -0.000258 df H 9.221012 29.455821 7.298567 -0.000138 -0.000058 0.000034 df H 11.211519 31.707776 5.706914 0.000250 -0.000405 -0.000114 df H 11.527294 31.229615 9.055563 0.000260 0.000284 -0.000123 df H 24.459726 21.407671 1.693431 -0.000399 -0.000355 0.000032 df H 21.515365 19.874029 2.374896 0.000221 0.000323 0.000284 df H 24.172738 19.378898 4.398919 -0.000142 -0.000034 -0.000225 df H 29.579445 30.087102 5.990160 -0.000107 -0.000061 0.000534 df H 31.287358 30.832085 8.825969 -0.000363 0.000015 -0.000253 df H 27.905379 31.035902 8.786152 0.000561 -0.000325 -0.000342 df H 33.001238 28.687487 17.970360 -0.000113 -0.000130 -0.000037 df H 32.550733 25.325701 17.984080 -0.000271 0.000312 0.000167 df H 31.919272 27.138548 20.791422 0.000005 0.000182 0.000089 df H 20.134620 21.280364 24.012030 -0.000288 0.000155 -0.000166 df H 20.303112 23.960992 21.970326 -0.000399 0.000088 0.000000 df H 22.265366 23.821052 24.737654 -0.000013 0.000012 0.000267 df H 33.258206 21.865455 20.311375 0.000342 0.000067 -0.000310 df H 32.684547 18.982612 21.984311 0.000005 -0.000120 0.000034 df H 30.154179 21.210732 21.520308 -0.000114 0.000165 0.000201 df H 29.286087 9.071640 17.368131 -0.000110 0.000052 -0.000163 df H 27.191297 7.258062 19.330729 -0.000381 0.000126 0.000152 df H 29.910942 8.786953 20.698160 0.000180 0.000232 0.000158 df H 27.635730 7.236358 6.106742 0.000399 -0.000233 -0.000100 df H 29.214591 9.756906 4.499583 -0.000245 0.000117 -0.000104 df H 25.850556 9.878623 4.939731 0.000023 0.000114 -0.000130 df H 32.940258 22.116836 7.472124 -0.000197 -0.000202 0.000040 df H 34.002689 19.210984 6.050747 -0.000272 0.000068 -0.000074 df H 33.208120 19.304770 9.354029 -0.000196 -0.000093 -0.000107 df H 18.329116 12.899909 1.718150 -0.000127 0.000100 -0.000149 df H 18.395609 16.204748 2.480281 -0.000098 0.000017 0.000100 df H 16.732401 14.050522 4.484671 -0.000024 0.000083 0.000167 df H 23.170374 4.029100 5.858023 0.000046 -0.000291 -0.000293 df H 23.039554 2.240444 8.742176 -0.000010 -0.000091 0.000134 df H 24.890216 5.079295 8.596698 0.000024 0.000167 -0.000145 df H 19.369011 3.415126 20.602503 -0.000045 -0.000224 0.000338 df H 20.193107 1.745984 17.759281 -0.000068 -0.000281 -0.000152 df H 17.549089 3.867418 17.764124 -0.000036 0.000031 -0.000153 df H 22.465950 15.060308 21.949110 -0.000347 -0.000265 0.000120 df H 21.455241 13.379096 24.708828 0.000315 0.000082 -0.000212 df H 20.233763 16.480325 24.047639 0.000044 0.000003 -0.000243 df binding energy -20.8316520Ha -566.85833eV -13072.320kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6154814Ha Electrostatic = -0.4749622Ha Exchange-correlation = 7.3470491Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3941798Ha ===================== Total DFT-D energy = -18979.0140621Ha Total Energy Binding E Time Iter Ef -18979.014062Ha -20.8316520Ha 199.2m 15 Df binding energy extrapolated to T=0K -20.8316520 Ha -566.85833 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 213 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.853207 11.159116 9.345157 2 S 7.613723 11.725266 11.364389 3 Au 8.382668 9.840738 4.634548 4 S 7.086244 10.207388 2.608801 5 Au 9.534465 12.842353 7.006279 6 Au 11.576963 14.090605 8.529954 7 Au 7.231920 13.396937 5.458851 8 Au 7.754555 8.161599 6.982024 9 Au 5.677746 9.316233 8.512199 10 Au 8.475952 5.902921 5.444224 11 Au 12.327043 11.895721 7.000811 12 Au 14.476455 10.776180 8.283781 13 Au 11.629559 14.228746 5.718493 14 Au 14.310669 10.718680 5.457846 15 Au 7.177420 11.076243 6.980025 16 S 4.551438 8.392140 10.419430 17 S 15.599902 10.222332 3.487846 18 Au 12.721646 8.966053 7.023936 19 Au 11.567147 10.349381 9.356976 20 S 12.655466 11.144580 11.377376 21 Au 10.695232 11.470733 4.639969 22 S 11.703433 12.442043 2.648978 23 Au 12.758991 6.587839 8.555408 24 S 11.266697 16.407014 4.691121 25 S 11.306426 15.377637 10.532691 26 Au 10.489124 6.996571 7.008934 27 S 14.002734 6.181982 10.569204 28 Au 12.866965 6.464530 5.736322 29 S 14.928738 5.737370 4.672063 30 S 16.500067 9.950220 9.348332 31 Au 8.403506 5.730973 8.272791 32 S 6.671762 4.362687 9.300338 33 S 7.382680 5.075708 3.470524 34 S 7.077125 14.708574 3.454517 35 Au 9.498511 8.397873 9.349318 36 S 9.624803 7.048661 11.380410 37 Au 10.964125 8.652559 4.667588 38 S 11.294285 7.329899 2.651691 39 Au 7.098172 13.504207 8.280592 40 Au 5.522370 9.309221 5.689584 41 S 3.834280 7.898725 4.658680 42 S 6.774152 15.657250 9.381496 43 Au 5.641533 6.393686 9.860980 44 Au 5.609283 6.487081 4.062760 45 Au 9.037262 15.490121 9.961086 46 Au 9.188362 15.528368 4.063611 47 Au 15.235316 8.075554 9.956758 48 Au 15.245393 7.986159 4.094692 49 Au 11.000028 5.283173 3.785392 50 S 10.765855 3.123375 4.714576 51 Au 11.082681 3.393192 7.023441 52 Au 10.532598 5.185339 10.262401 53 S 11.438895 3.212968 9.335846 54 Au 13.616091 13.226638 3.787785 55 S 15.574713 14.115033 4.765595 56 Au 15.180217 14.239998 7.074557 57 Au 13.846451 12.860988 10.281335 58 S 15.120319 14.641848 9.386971 59 Au 5.460747 11.500281 3.727907 60 S 3.716136 12.808247 4.638052 61 Au 3.782438 12.417516 6.954493 62 Au 5.563511 11.890866 10.213052 63 S 3.418021 12.137505 9.257070 64 Au 9.999050 9.980117 6.999338 65 C 3.229439 8.584672 3.062948 66 C 6.887718 3.356427 3.887877 67 C 2.819010 8.182914 9.837565 68 C 7.190325 3.661421 10.923147 69 C 2.823213 13.789912 9.794709 70 C 2.158329 11.969114 4.143032 71 C 8.079916 11.443953 1.681569 72 C 7.506170 10.134061 12.274262 73 C 5.884948 15.501174 10.987637 74 C 12.019495 17.028923 10.157699 75 C 12.186124 16.610852 3.107345 76 C 5.876136 16.045402 3.834068 77 C 12.276194 10.983283 1.694266 78 C 15.634418 15.881429 4.264968 79 C 16.858883 14.355590 9.905999 80 C 11.321592 12.022524 12.283325 81 C 16.861218 10.784744 10.950316 82 C 15.046559 4.718509 10.185537 83 C 14.631429 4.912257 3.055498 84 C 17.334048 10.610896 3.957438 85 C 9.727517 7.559083 1.725282 86 C 12.261474 2.192890 4.195778 87 C 10.285926 1.861312 9.806860 88 C 11.046666 7.775704 12.285052 89 H 3.017196 7.752244 2.380706 90 H 3.965988 9.263159 2.618039 91 H 2.298348 9.126392 3.269811 92 H 6.370429 3.310972 4.852198 93 H 7.807765 2.759653 3.925090 94 H 6.232924 2.993953 3.085342 95 H 2.295084 7.553918 10.568367 96 H 2.789508 7.717387 8.847034 97 H 2.366286 9.181779 9.801269 98 H 7.491896 2.621069 10.747997 99 H 6.329452 3.678982 11.602102 100 H 8.024703 4.226194 11.354078 101 H 2.798768 13.795701 10.890950 102 H 1.810053 13.927983 9.397778 103 H 3.481677 14.580445 9.423847 104 H 2.099959 10.968768 4.581730 105 H 2.141462 11.909129 3.048423 106 H 1.321387 12.584829 4.494985 107 H 7.452377 11.872933 0.890525 108 H 8.929901 10.913798 1.234638 109 H 8.449186 12.237778 2.337641 110 H 8.504253 9.921328 12.674193 111 H 7.194725 9.314338 11.620843 112 H 6.791861 10.254548 13.097786 113 H 6.007230 14.499975 11.415032 114 H 4.822920 15.695411 10.795985 115 H 6.276064 16.259947 11.676015 116 H 11.654183 17.412623 9.199749 117 H 13.109576 16.908422 10.125459 118 H 11.733027 17.706893 10.971349 119 H 11.547520 17.147032 2.395642 120 H 12.488670 15.641551 2.694279 121 H 13.073712 17.219721 3.320576 122 H 4.879549 15.587349 3.862235 123 H 5.932880 16.779032 3.019969 124 H 6.099981 16.526001 4.791998 125 H 12.943530 11.328451 0.896125 126 H 11.385441 10.516883 1.256741 127 H 12.791662 10.254871 2.327808 128 H 15.652768 15.921409 3.169856 129 H 16.556557 16.315636 4.670502 130 H 14.766891 16.423492 4.649432 131 H 17.463503 15.180764 9.509505 132 H 17.225106 13.401784 9.516766 133 H 16.890951 14.361101 11.002347 134 H 10.654782 11.261084 12.706619 135 H 10.743944 12.679611 11.626196 136 H 11.782324 12.605558 13.090603 137 H 17.599485 11.570700 10.748317 138 H 17.295917 10.045165 11.633596 139 H 15.956905 11.224236 11.388056 140 H 15.497530 4.800505 9.190819 141 H 14.389015 3.840801 10.229381 142 H 15.828189 4.649855 10.952994 143 H 14.624198 3.829316 3.231549 144 H 15.459696 5.163132 2.381077 145 H 13.679525 5.227542 2.613993 146 H 17.431234 11.703725 3.954078 147 H 17.993448 10.166015 3.201917 148 H 17.572980 10.215644 4.949939 149 H 9.699351 6.826338 0.909206 150 H 9.734537 8.575183 1.312508 151 H 8.854405 7.435216 2.373186 152 H 12.261234 2.132108 3.099932 153 H 12.192007 1.185592 4.626160 154 H 13.171335 2.687847 4.549177 155 H 10.249639 1.807207 10.902375 156 H 10.685732 0.923935 9.397807 157 H 9.286578 2.046550 9.400369 158 H 11.888469 7.969572 11.614969 159 H 11.353625 7.079913 13.075349 160 H 10.707246 8.721012 12.725462 ---------------------------------------------------------------------- Energy is -20.831652034 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.159 4.544 Dihedral: 7 39 9 40 -6.208 -5.496 Dihedral: 40 9 31 10 5.866 5.258 Dihedral: 10 31 23 28 -6.011 -5.341 Dihedral: 28 23 12 14 5.643 4.829 Dihedral: 14 12 6 13 -5.954 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 213 -18979.0140621 -0.0000601 0.000901 0.015896 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619906Ha -20.4374960Ha 1.44E-02 199.3m 1 Ef -18978.613190Ha -20.4307802Ha 1.12E-02 199.3m 2 Ef -18978.620761Ha -20.4383511Ha 2.48E-03 199.4m 3 Ef -18978.620071Ha -20.4376612Ha 1.22E-03 199.4m 4 Ef -18978.619959Ha -20.4375492Ha 8.25E-04 199.5m 5 Ef -18978.619923Ha -20.4375125Ha 5.70E-04 199.5m 6 Ef -18978.619920Ha -20.4375098Ha 9.07E-05 199.6m 7 Ef -18978.619940Ha -20.4375303Ha 3.74E-05 199.6m 8 Ef -18978.619944Ha -20.4375339Ha 1.85E-05 199.7m 9 Ef -18978.619945Ha -20.4375352Ha 1.04E-05 199.7m 10 Ef -18978.619947Ha -20.4375366Ha 4.29E-06 199.8m 11 Ef -18978.619948Ha -20.4375375Ha 1.94E-06 199.8m 12 Ef -18978.619948Ha -20.4375380Ha 8.77E-07 199.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16881Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11559Ha -3.145eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.729670 21.087451 17.659915 -0.000014 0.000073 -0.000054 df S 14.386734 22.155696 21.476384 -0.000115 0.000122 -0.000145 df Au 15.840716 18.596988 8.759825 -0.000203 0.000050 -0.000363 df S 13.391842 19.289524 4.931525 -0.000152 -0.000538 0.000598 df Au 18.018699 24.267041 13.240947 0.000009 -0.000165 -0.000024 df Au 21.878011 26.625022 16.114311 0.001587 0.003577 -0.000101 df Au 13.668929 25.315009 10.317129 -0.002690 0.002803 -0.000482 df Au 14.652971 15.421659 13.193614 0.000412 0.000277 0.000031 df Au 10.729531 17.603340 16.083408 -0.003814 -0.000791 0.000134 df Au 16.016973 11.153530 10.289722 -0.001212 -0.003749 -0.000438 df Au 23.295341 22.480084 13.229160 -0.000364 -0.000487 -0.000392 df Au 27.357105 20.362535 15.655474 -0.004026 -0.000766 0.000004 df Au 21.975056 26.887600 10.802087 -0.001625 -0.003443 -0.000346 df Au 27.043536 20.250079 10.314646 0.003932 0.000792 -0.000795 df Au 13.561111 20.930927 13.190519 0.000306 -0.000280 -0.000063 df S 8.591555 15.862088 19.687089 -0.000211 0.000049 0.000387 df S 29.484566 19.320812 6.593009 0.000024 0.000002 -0.000359 df Au 24.040127 16.943891 13.272577 0.000056 -0.000173 -0.000008 df Au 21.854688 19.556400 17.680899 0.000036 -0.000415 -0.000050 df S 23.914569 21.062152 21.497501 0.000147 -0.000282 -0.000341 df Au 20.212676 21.676137 8.769245 0.000169 0.000073 -0.000236 df S 22.120641 23.508989 5.007935 0.000013 0.000064 0.000003 df Au 24.112277 12.452198 16.165286 0.002835 -0.003014 -0.000010 df S 21.291019 31.003789 8.858288 0.000042 -0.000083 0.000356 df S 21.370769 29.063965 19.899843 0.000677 0.000245 0.000061 df Au 19.823215 13.219537 13.247838 -0.000017 0.000228 0.000271 df S 26.461895 11.676564 19.970682 -0.000373 0.000976 0.000088 df Au 24.317008 12.219372 10.840376 -0.002769 0.003686 -0.000050 df S 28.211287 10.843801 8.822655 -0.000290 -0.000530 -0.000320 df S 31.177981 18.801520 17.673622 -0.000075 0.000190 0.000248 df Au 15.877393 10.830514 15.635889 0.001672 0.004083 -0.000112 df S 12.603403 8.245735 17.580493 -0.000331 -0.000265 -0.000117 df S 13.951985 9.583791 6.564821 0.000062 -0.000091 -0.000124 df S 13.364730 27.799021 6.532589 -0.000605 0.000021 0.000112 df Au 17.951171 15.866515 17.669113 -0.000072 -0.000514 -0.000214 df S 18.193630 13.320788 21.507472 0.000117 -0.000586 0.000129 df Au 20.715512 16.347537 8.821201 -0.000004 -0.000271 0.000938 df S 21.340391 13.851109 5.010053 0.000188 -0.000153 0.000271 df Au 13.416035 25.520048 15.649101 0.002194 -0.002754 0.000302 df Au 10.436587 17.587897 10.748165 0.003820 0.000845 -0.000353 df S 7.247243 14.924843 8.798309 0.000095 0.000532 -0.000061 df S 12.802074 29.587799 17.733895 -0.000004 0.000081 -0.000159 df Au 10.655923 12.085754 18.632665 -0.000113 0.000115 0.000168 df Au 10.602138 12.255536 7.677452 0.000059 -0.000107 -0.000349 df Au 17.081743 29.273092 18.819523 -0.000285 -0.000278 0.000158 df Au 17.358158 29.343241 7.679515 0.000072 -0.000261 -0.000178 df Au 28.788412 15.255916 18.815612 -0.000078 -0.000154 0.000348 df Au 28.812070 15.096432 7.736882 0.000049 0.000276 -0.000124 df Au 20.786647 9.983526 7.153545 0.000167 0.000125 0.000048 df S 20.350635 5.899907 8.908781 -0.000120 -0.000470 0.000520 df Au 20.943053 6.411442 13.270869 0.000175 0.000226 0.000125 df Au 19.906357 9.797966 19.392907 0.000101 -0.000003 0.000085 df S 21.611035 6.068207 17.639796 0.000020 -0.000308 -0.000256 df Au 25.732464 24.993672 7.160862 0.000179 0.000271 0.000155 df S 29.433190 26.679854 9.006185 0.000023 -0.000210 0.000150 df Au 28.688996 26.912618 13.371359 0.000079 0.000126 0.000134 df Au 26.164722 24.304538 19.426446 -0.000120 -0.000091 -0.000217 df S 28.576278 27.666630 17.741010 0.000053 0.000315 -0.000194 df Au 10.320212 21.731340 7.046305 -0.000030 -0.000298 0.000195 df S 7.019522 24.201509 8.764390 -0.000113 0.000303 -0.000292 df Au 7.146019 23.466499 13.141731 0.000069 0.000132 -0.000181 df Au 10.514113 22.469068 19.297712 0.000193 -0.000042 -0.000070 df S 6.458029 22.941616 17.494015 0.000027 0.000045 0.000262 df Au 18.894146 18.857563 13.225879 -0.000165 -0.000065 0.000221 df C 6.110598 16.219916 5.777464 -0.000092 0.000102 -0.000085 df C 13.015636 6.336921 7.358873 0.000148 0.000379 -0.000291 df C 5.321841 15.465247 18.578895 0.000423 0.000068 0.000306 df C 13.585789 6.930367 20.651053 -0.000209 0.000137 0.000191 df C 5.340427 26.068146 18.506821 -0.000078 0.000775 0.000100 df C 4.078320 22.608892 7.832407 -0.000229 -0.000292 0.000168 df C 15.267883 21.626947 3.177000 0.000209 0.000117 -0.000185 df C 14.183165 19.148414 23.193199 0.000000 -0.000139 0.000152 df C 11.130256 29.288646 20.772685 0.000071 0.000170 0.000314 df C 22.718776 32.182847 19.187270 0.000160 0.000058 0.000143 df C 23.022141 31.385606 5.862777 -0.000036 -0.000117 -0.000204 df C 11.097797 30.326502 7.256168 0.000140 -0.000270 -0.000082 df C 23.203367 20.753211 3.203728 0.000240 0.000005 -0.000384 df C 29.536051 30.018602 8.062203 0.000121 0.000816 0.000040 df C 31.862831 27.118492 18.716050 0.000421 -0.000093 0.000161 df C 21.391955 22.721984 23.211958 -0.000607 0.000282 0.000175 df C 31.854792 20.373491 20.701363 -0.000198 -0.000170 -0.000003 df C 28.435827 8.910816 19.240413 0.000188 -0.000423 -0.000068 df C 27.646378 9.292949 5.763127 -0.000064 0.000229 0.000581 df C 32.760665 20.056837 7.487693 0.000300 0.000034 -0.000137 df C 18.376805 14.284038 3.259217 -0.000119 0.000009 -0.000012 df C 23.181034 4.147946 7.931477 -0.000205 0.000271 -0.000011 df C 19.425987 3.517615 18.530308 -0.000215 -0.000156 0.000154 df C 20.880533 14.694928 23.214444 -0.000076 0.000156 0.000157 df H 5.713203 14.646767 4.488249 -0.000371 0.000364 -0.000094 df H 7.503818 17.501401 4.939681 -0.000143 -0.000050 0.000278 df H 4.350861 17.243724 6.163479 -0.000054 -0.000129 -0.000050 df H 12.037343 6.254301 9.181189 -0.000173 -0.000053 0.000092 df H 14.753409 5.207679 7.432759 0.000377 0.000053 0.000064 df H 11.778481 5.648653 5.843444 0.000157 -0.000126 -0.000324 df H 4.329554 14.277305 19.958639 0.000297 -0.000021 0.000043 df H 5.270972 14.584074 16.707262 0.000231 -0.000329 -0.000112 df H 4.464113 17.351724 18.505818 0.000064 0.000186 -0.000193 df H 14.155809 4.963017 20.324735 -0.000198 -0.000279 -0.000055 df H 11.960292 6.966070 21.936183 0.000113 -0.000035 0.000231 df H 15.163636 8.000380 21.460869 0.000113 -0.000039 0.000159 df H 5.295182 26.080585 20.577835 0.000206 -0.000261 -0.000319 df H 3.426691 26.331521 17.756150 0.000171 0.000036 0.000332 df H 6.588707 27.557122 17.804649 -0.000089 -0.000251 0.000255 df H 3.975538 20.718599 8.662375 0.000077 0.000098 -0.000052 df H 4.044025 22.494077 5.763912 0.000229 0.000023 0.000330 df H 2.493466 23.767873 8.499006 0.000016 0.000073 -0.000318 df H 14.083546 22.436170 1.680232 0.000396 0.000111 -0.000118 df H 16.875112 20.625416 2.335032 -0.000216 0.000121 0.000013 df H 15.963584 23.126903 4.417345 0.000021 -0.000205 -0.000017 df H 16.069036 18.743734 23.949153 -0.000338 0.000097 -0.000276 df H 13.594313 17.599860 21.957099 0.000193 0.000225 0.000028 df H 12.833516 19.374337 24.750438 0.000264 -0.000226 0.000052 df H 11.362771 27.395957 21.578611 -0.000272 0.000086 -0.000158 df H 9.121773 29.655475 20.415867 -0.000382 -0.000146 -0.000014 df H 11.870346 30.721971 22.074027 -0.000207 -0.000065 0.000187 df H 22.029504 32.906895 17.376319 -0.000241 -0.000051 0.000388 df H 24.778805 31.957218 19.127746 -0.000176 -0.000056 -0.000015 df H 22.175615 33.464804 20.722846 -0.000057 -0.000440 -0.000153 df H 21.812475 32.394931 4.517587 0.000421 0.000164 0.000199 df H 23.597900 29.555252 5.082383 0.000157 0.000042 0.000021 df H 24.698462 32.539601 6.261020 0.000016 0.000295 -0.000243 df H 9.213996 29.462547 7.312195 -0.000101 -0.000010 0.000071 df H 11.204236 31.713460 5.718507 0.000271 -0.000473 -0.000111 df H 11.524862 31.231781 9.066827 0.000240 0.000219 -0.000121 df H 24.467175 21.409197 1.699283 -0.000443 -0.000169 0.000027 df H 21.520321 19.875299 2.371705 0.000109 0.000289 0.000243 df H 24.173332 19.372854 4.400710 -0.000108 -0.000189 -0.000122 df H 29.568643 30.093544 5.992674 -0.000119 -0.000124 0.000537 df H 31.278271 30.842362 8.826605 -0.000232 -0.000013 -0.000231 df H 27.894116 31.038424 8.789625 0.000485 -0.000316 -0.000383 df H 33.008990 28.675906 17.966718 0.000077 -0.000024 -0.000041 df H 32.549268 25.315151 17.977261 -0.000267 0.000292 0.000156 df H 31.928299 27.127082 20.787871 0.000081 0.000210 0.000119 df H 20.132974 21.282664 24.011473 -0.000168 0.000261 -0.000194 df H 20.301964 23.963220 21.969248 -0.000278 -0.000033 0.000043 df H 22.264360 23.822052 24.737066 -0.000037 -0.000111 0.000185 df H 33.248596 21.862247 20.327225 0.000370 0.000117 -0.000164 df H 32.676804 18.976305 21.992602 0.000022 -0.000029 0.000041 df H 30.144755 21.200888 21.528738 -0.000009 0.000153 0.000158 df H 29.287042 9.069545 17.361014 -0.000162 0.000022 -0.000028 df H 27.194927 7.251528 19.321191 -0.000202 0.000217 0.000139 df H 29.912959 8.779786 20.689820 0.000071 0.000215 0.000056 df H 27.629327 7.245681 6.091220 0.000388 -0.000261 -0.000099 df H 29.213185 9.767534 4.490517 -0.000155 0.000114 -0.000120 df H 25.848079 9.893185 4.930535 -0.000054 0.000105 -0.000138 df H 32.945304 22.122260 7.482777 -0.000106 -0.000075 0.000067 df H 34.008968 19.215750 6.061983 -0.000284 0.000026 -0.000134 df H 33.207007 19.308804 9.364333 -0.000220 -0.000126 -0.000014 df H 18.326431 12.900740 1.716401 -0.000074 0.000113 -0.000007 df H 18.390959 16.205592 2.484373 -0.000025 -0.000118 0.000283 df H 16.727791 14.047440 4.483483 0.000080 0.000135 0.000064 df H 23.183480 4.032896 5.860539 0.000038 -0.000348 -0.000311 df H 23.052997 2.243264 8.743039 0.000010 -0.000158 0.000103 df H 24.898332 5.085637 8.601923 0.000081 0.000158 -0.000112 df H 19.355995 3.415654 20.600117 -0.000058 -0.000272 0.000220 df H 20.181481 1.746589 17.758463 -0.000008 -0.000030 -0.000042 df H 17.539707 3.872581 17.760278 0.000133 0.000126 -0.000087 df H 22.470577 15.064482 21.947724 -0.000301 -0.000141 0.000096 df H 21.462018 13.380433 24.707956 0.000295 0.000042 -0.000123 df H 20.239297 16.480990 24.047337 0.000099 -0.000021 -0.000288 df binding energy -20.8317194Ha -566.86017eV -13072.362kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6349983Ha Electrostatic = -0.4552602Ha Exchange-correlation = 7.3467983Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3941814Ha ===================== Total DFT-D energy = -18979.0141294Ha Total Energy Binding E Time Iter Ef -18979.014129Ha -20.8317194Ha 200.1m 14 Df binding energy extrapolated to T=0K -20.8317194 Ha -566.86017 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 214 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.852960 11.158999 9.345225 2 S 7.613132 11.724289 11.364813 3 Au 8.382546 9.841102 4.635500 4 S 7.086658 10.207577 2.609651 5 Au 9.535085 12.841565 7.006808 6 Au 11.577345 14.089355 8.527326 7 Au 7.233286 13.396126 5.459590 8 Au 7.754019 8.160791 6.981760 9 Au 5.677823 9.315287 8.510973 10 Au 8.475817 5.902194 5.445086 11 Au 12.327363 11.895948 7.000570 12 Au 14.476756 10.775389 8.284520 13 Au 11.628699 14.228305 5.716218 14 Au 14.310823 10.715880 5.458276 15 Au 7.176231 11.076170 6.980122 16 S 4.546455 8.393856 10.417959 17 S 15.602560 10.224133 3.488870 18 Au 12.721487 8.966321 7.023545 19 Au 11.565003 10.348801 9.356329 20 S 12.655045 11.145611 11.375988 21 Au 10.696087 11.470517 4.640485 22 S 11.705739 12.440421 2.650085 23 Au 12.759668 6.589419 8.554301 24 S 11.266722 16.406498 4.687604 25 S 11.308924 15.379988 10.530543 26 Au 10.489993 6.995478 7.010454 27 S 14.003032 6.178972 10.568030 28 Au 12.868006 6.466213 5.736480 29 S 14.928770 5.738292 4.668748 30 S 16.498677 9.949336 9.352478 31 Au 8.401954 5.731261 8.274156 32 S 6.669434 4.363455 9.303197 33 S 7.383073 5.071524 3.473954 34 S 7.072311 14.710608 3.456897 35 Au 9.499351 8.396198 9.350092 36 S 9.627655 7.049058 11.381264 37 Au 10.962177 8.650744 4.667979 38 S 11.292849 7.329691 2.651206 39 Au 7.099460 13.504628 8.281148 40 Au 5.522804 9.307114 5.687684 41 S 3.835076 7.897887 4.655865 42 S 6.774566 15.657189 9.384373 43 Au 5.638872 6.395506 9.859982 44 Au 5.610410 6.485350 4.062733 45 Au 9.039269 15.490653 9.958863 46 Au 9.185541 15.527774 4.063824 47 Au 15.234171 8.073083 9.956793 48 Au 15.246691 7.988688 4.094182 49 Au 10.999820 5.283054 3.785493 50 S 10.769092 3.122096 4.714324 51 Au 11.082587 3.392789 7.022641 52 Au 10.533990 5.184860 10.262284 53 S 11.436067 3.211157 9.334578 54 Au 13.617033 13.226081 3.789365 55 S 15.575373 14.118371 4.765868 56 Au 15.181563 14.241544 7.075819 57 Au 13.845775 12.861408 10.280033 58 S 15.121915 14.640550 9.388138 59 Au 5.461221 11.499730 3.728744 60 S 3.714571 12.806887 4.637916 61 Au 3.781510 12.417937 6.954304 62 Au 5.563829 11.890119 10.211909 63 S 3.417442 12.140180 9.257434 64 Au 9.998351 9.978992 6.998834 65 C 3.233589 8.583210 3.057303 66 C 6.887578 3.353354 3.894148 67 C 2.816197 8.183856 9.831528 68 C 7.189290 3.667392 10.928067 69 C 2.826032 13.794669 9.793388 70 C 2.158154 11.964110 4.144732 71 C 8.079416 11.444488 1.681196 72 C 7.505408 10.132905 12.273313 73 C 5.889878 15.498884 10.992431 74 C 12.022258 17.030429 10.153466 75 C 12.182792 16.608547 3.102448 76 C 5.872701 16.048094 3.839799 77 C 12.278693 10.982126 1.695340 78 C 15.629805 15.885160 4.266334 79 C 16.861084 14.350488 9.904107 80 C 11.320135 12.023956 12.283239 81 C 16.856830 10.781187 10.954690 82 C 15.047592 4.715401 10.181588 83 C 14.629833 4.917617 3.049715 84 C 17.336197 10.613621 3.962317 85 C 9.724586 7.558788 1.724703 86 C 12.266875 2.194998 4.197157 87 C 10.279790 1.861441 9.805817 88 C 11.049502 7.776221 12.284555 89 H 3.023297 7.750735 2.375079 90 H 3.970850 9.261342 2.613967 91 H 2.302377 9.124986 3.261573 92 H 6.369888 3.309634 4.858476 93 H 7.807168 2.755785 3.933246 94 H 6.232904 2.989138 3.092217 95 H 2.291101 7.555225 10.561657 96 H 2.789278 7.717559 8.841102 97 H 2.362307 9.182137 9.792857 98 H 7.490931 2.626315 10.755387 99 H 6.329114 3.686285 11.608128 100 H 8.024250 4.233619 11.356603 101 H 2.802090 13.801251 10.889321 102 H 1.813327 13.934041 9.396150 103 H 3.486593 14.582601 9.421815 104 H 2.103764 10.963810 4.583932 105 H 2.140006 11.903353 3.050131 106 H 1.319485 12.577417 4.497480 107 H 7.452691 11.872710 0.889141 108 H 8.929925 10.914500 1.235646 109 H 8.447565 12.238230 2.337558 110 H 8.503368 9.918757 12.673346 111 H 7.193800 9.313445 11.619196 112 H 6.791204 10.252458 13.097368 113 H 6.012920 14.497316 11.418909 114 H 4.827034 15.693002 10.803612 115 H 6.281516 16.257367 11.681072 116 H 11.657512 17.413579 9.195152 117 H 13.112379 16.911031 10.121967 118 H 11.734830 17.708812 10.966058 119 H 11.542665 17.142659 2.390604 120 H 12.487471 15.639966 2.689481 121 H 13.069863 17.219215 3.313189 122 H 4.875837 15.590909 3.869447 123 H 5.929026 16.782040 3.026104 124 H 6.098694 16.527147 4.797958 125 H 12.947471 11.329259 0.899222 126 H 11.388064 10.517555 1.255052 127 H 12.791976 10.251673 2.328756 128 H 15.647052 15.924818 3.171187 129 H 16.551748 16.321075 4.670838 130 H 14.760930 16.424827 4.651269 131 H 17.467605 15.174636 9.507578 132 H 17.224331 13.396201 9.513157 133 H 16.895728 14.355034 11.000467 134 H 10.653911 11.262301 12.706324 135 H 10.743337 12.680790 11.625625 136 H 11.781792 12.606087 13.090291 137 H 17.594399 11.569003 10.756704 138 H 17.291820 10.041828 11.637984 139 H 15.951917 11.219027 11.392517 140 H 15.498035 4.799397 9.187053 141 H 14.390936 3.837343 10.224334 142 H 15.829256 4.646063 10.948581 143 H 14.620810 3.834249 3.223335 144 H 15.458952 5.168756 2.376279 145 H 13.678214 5.235248 2.609127 146 H 17.433904 11.706596 3.959715 147 H 17.996771 10.168537 3.207863 148 H 17.572391 10.217779 4.955391 149 H 9.697930 6.826778 0.908280 150 H 9.732076 8.575630 1.314674 151 H 8.851966 7.433585 2.372557 152 H 12.268169 2.134117 3.101264 153 H 12.199121 1.187084 4.626617 154 H 13.175630 2.691203 4.551942 155 H 10.242752 1.807486 10.901112 156 H 10.679580 0.924255 9.397374 157 H 9.281613 2.049282 9.398335 158 H 11.890917 7.971781 11.614236 159 H 11.357211 7.080620 13.074887 160 H 10.710175 8.721364 12.725303 ---------------------------------------------------------------------- Energy is -20.831719361 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.204 4.544 Dihedral: 7 39 9 40 -6.203 -5.496 Dihedral: 40 9 31 10 5.884 5.258 Dihedral: 10 31 23 28 -5.985 -5.341 Dihedral: 28 23 12 14 5.637 4.829 Dihedral: 14 12 6 13 -5.974 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 214 -18979.0141294 -0.0000673 0.000976 0.011528 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619962Ha -20.4375524Ha 1.44E-02 200.2m 1 Ef -18978.613275Ha -20.4308650Ha 1.12E-02 200.2m 2 Ef -18978.620850Ha -20.4384398Ha 2.49E-03 200.3m 3 Ef -18978.620143Ha -20.4377325Ha 1.22E-03 200.3m 4 Ef -18978.620030Ha -20.4376204Ha 8.25E-04 200.4m 5 Ef -18978.619993Ha -20.4375829Ha 5.65E-04 200.4m 6 Ef -18978.619991Ha -20.4375812Ha 9.07E-05 200.5m 7 Ef -18978.620012Ha -20.4376020Ha 3.74E-05 200.5m 8 Ef -18978.620016Ha -20.4376056Ha 1.84E-05 200.6m 9 Ef -18978.620017Ha -20.4376069Ha 1.04E-05 200.6m 10 Ef -18978.620018Ha -20.4376084Ha 4.43E-06 200.7m 11 Ef -18978.620019Ha -20.4376092Ha 2.06E-06 200.7m 12 Ef -18978.620020Ha -20.4376097Ha 9.03E-07 200.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16882Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11556Ha -3.144eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.729646 21.089121 17.660381 0.000061 0.000166 -0.000012 df S 14.385557 22.155655 21.477549 -0.000177 -0.000016 0.000040 df Au 15.841088 18.597511 8.761223 -0.000150 0.000011 -0.000292 df S 13.391801 19.290182 4.932498 -0.000074 -0.000379 0.000593 df Au 18.020076 24.266405 13.242408 0.000068 -0.000101 0.000044 df Au 21.878317 26.622918 16.110996 0.001566 0.003253 -0.000490 df Au 13.672076 25.313543 10.318580 -0.002562 0.002659 -0.000339 df Au 14.651792 15.419521 13.193440 0.000268 0.000252 -0.000060 df Au 10.729458 17.602105 16.081000 -0.003718 -0.000777 0.000014 df Au 16.016320 11.152325 10.291098 -0.001368 -0.003786 -0.000620 df Au 23.297031 22.481851 13.230379 -0.000479 -0.000204 -0.000276 df Au 27.357438 20.360444 15.657487 -0.003983 -0.000779 0.000023 df Au 21.974375 26.887008 10.799254 -0.001596 -0.003524 -0.000314 df Au 27.045036 20.244950 10.316899 0.003985 0.000630 -0.000834 df Au 13.558754 20.931048 13.190461 0.000234 -0.000174 -0.000068 df S 8.584330 15.863934 19.683652 -0.000441 0.000025 0.000469 df S 29.488412 19.322686 6.595933 -0.000067 -0.000291 -0.000252 df Au 24.039674 16.944799 13.272051 0.000124 -0.000239 -0.000029 df Au 21.850961 19.555761 17.680771 -0.000170 -0.000505 -0.000073 df S 23.915636 21.064013 21.495693 0.000465 -0.000180 -0.000431 df Au 20.213387 21.676975 8.771240 0.000175 0.000176 -0.000212 df S 22.124092 23.507000 5.010505 0.000225 0.000019 -0.000066 df Au 24.113601 12.454818 16.163457 0.002721 -0.002866 -0.000213 df S 21.291428 31.003165 8.853320 0.000342 0.000138 0.000137 df S 21.372554 29.068037 19.896690 0.000503 0.000419 0.000291 df Au 19.824797 13.217819 13.250137 0.000296 0.000240 0.000345 df S 26.463152 11.671297 19.968208 -0.000281 0.001062 0.000064 df Au 24.318995 12.222173 10.840866 -0.002806 0.003782 0.000153 df S 28.211979 10.845749 8.818862 -0.000171 -0.000502 -0.000123 df S 31.176204 18.799130 17.679215 -0.000116 0.000253 0.000683 df Au 15.874302 10.829149 15.637601 0.001547 0.003955 -0.000035 df S 12.599437 8.246788 17.583940 -0.000394 -0.000273 -0.000081 df S 13.951798 9.578003 6.570691 0.000008 -0.000063 0.000101 df S 13.358543 27.802772 6.536770 -0.000514 0.000035 0.000108 df Au 17.952302 15.865231 17.671508 0.000034 -0.000630 0.000040 df S 18.197610 13.322187 21.508014 0.000241 -0.000265 0.000208 df Au 20.712260 16.345392 8.819156 -0.000065 -0.000320 0.000811 df S 21.338847 13.850578 5.008648 0.000423 -0.000119 0.000296 df Au 13.418948 25.520589 15.649883 0.002247 -0.002784 0.000202 df Au 10.438035 17.583221 10.744920 0.003756 0.000704 -0.000434 df S 7.248378 14.922734 8.795346 0.000280 0.000369 0.000237 df S 12.802524 29.587596 17.737502 -0.000109 0.000136 0.000060 df Au 10.651257 12.087629 18.629696 -0.000039 0.000025 0.000081 df Au 10.603594 12.253186 7.678768 0.000079 -0.000009 -0.000368 df Au 17.084841 29.274936 18.814339 -0.000201 -0.000323 0.000094 df Au 17.353670 29.343261 7.681124 -0.000145 -0.000380 -0.000208 df Au 28.787084 15.252046 18.814666 -0.000106 -0.000140 0.000286 df Au 28.814554 15.099662 7.736837 0.000033 0.000505 -0.000198 df Au 20.786467 9.983636 7.154048 0.000095 0.000094 0.000079 df S 20.355435 5.899461 8.908245 0.000033 -0.000492 0.000559 df Au 20.942546 6.411251 13.269221 0.000214 0.000234 0.000078 df Au 19.908099 9.797464 19.391769 0.000214 -0.000166 0.000025 df S 21.606517 6.066897 17.637186 -0.000033 -0.000274 -0.000432 df Au 25.733455 24.992000 7.163882 -0.000018 0.000207 0.000110 df S 29.433683 26.684221 9.006311 0.000176 0.000073 -0.000058 df Au 28.690856 26.914496 13.372981 0.000127 0.000178 0.000343 df Au 26.163943 24.304833 19.424139 -0.000096 0.000011 -0.000319 df S 28.577366 27.663305 17.742489 -0.000113 0.000001 -0.000052 df Au 10.321264 21.730670 7.047987 0.000094 -0.000358 0.000149 df S 7.017904 24.198530 8.765434 -0.000254 0.000175 -0.000204 df Au 7.144327 23.466280 13.142089 0.000045 0.000153 -0.000225 df Au 10.514478 22.468048 19.295864 0.000241 -0.000098 -0.000093 df S 6.457536 22.944802 17.494363 -0.000058 0.000209 0.000259 df Au 18.893345 18.855796 13.224752 -0.000128 -0.000080 0.000087 df C 6.116637 16.217309 5.770291 -0.000255 0.000223 -0.000381 df C 13.014892 6.332467 7.368057 0.000178 0.000342 -0.000298 df C 5.317280 15.466504 18.570574 0.000429 0.000067 0.000244 df C 13.584513 6.938907 20.656693 -0.000193 0.000175 0.000150 df C 5.344296 26.072831 18.504292 -0.000110 0.000755 0.000036 df C 4.079114 22.602907 7.834722 -0.000011 -0.000190 0.000216 df C 15.265446 21.627057 3.176595 0.000112 0.000155 -0.000202 df C 14.181811 19.148657 23.191317 0.000018 0.000331 -0.000106 df C 11.137588 29.285284 20.778161 0.000218 0.000056 0.000068 df C 22.722688 32.185066 19.181285 0.000151 -0.000071 0.000132 df C 23.017364 31.382604 5.856832 -0.000174 -0.000199 0.000047 df C 11.092237 30.331032 7.264147 -0.000046 -0.000033 -0.000051 df C 23.206869 20.752490 3.206387 0.000194 0.000033 -0.000135 df C 29.528885 30.021827 8.064353 0.000046 0.000465 0.000249 df C 31.864115 27.111527 18.712457 0.000139 -0.000087 0.000013 df C 21.391915 22.723294 23.211901 -0.000880 0.000487 0.000390 df C 31.848893 20.367905 20.706145 -0.000210 -0.000314 -0.000438 df C 28.437432 8.906593 19.234945 0.000221 -0.000480 -0.000054 df C 27.644414 9.300147 5.755130 -0.000088 0.000075 0.000190 df C 32.763380 20.060827 7.494585 0.000231 0.000079 -0.000096 df C 18.373261 14.283194 3.257817 -0.000585 0.000043 -0.000300 df C 23.187888 4.151258 7.933734 -0.000210 0.000321 0.000051 df C 19.418282 3.518705 18.528578 -0.000499 -0.000485 0.000177 df C 20.883979 14.694837 23.213432 -0.000262 -0.000135 -0.000021 df H 5.722622 14.643467 4.481775 -0.000292 0.000491 -0.000003 df H 7.510623 17.498185 4.934122 -0.000318 -0.000131 0.000291 df H 4.357013 17.241677 6.152175 0.000142 -0.000158 -0.000114 df H 12.036844 6.252247 9.190092 -0.000077 -0.000048 -0.000049 df H 14.751380 5.202052 7.443766 0.000230 0.000071 0.000089 df H 11.777713 5.642725 5.853762 0.000232 -0.000105 -0.000238 df H 4.324265 14.279467 19.950021 0.000404 0.000094 0.000025 df H 5.269422 14.585109 16.699533 0.000257 -0.000214 0.000016 df H 4.457947 17.351729 18.495161 0.000065 0.000018 -0.000212 df H 14.155816 4.971442 20.333802 -0.000235 -0.000251 -0.000048 df H 11.959872 6.974992 21.942940 0.000110 -0.000072 0.000239 df H 15.162201 8.011907 21.463049 0.000149 -0.000016 0.000160 df H 5.299376 26.087913 20.575247 0.000283 -0.000234 -0.000335 df H 3.431643 26.337147 17.751894 0.000274 -0.000024 0.000284 df H 6.594224 27.559597 17.801419 -0.000182 -0.000343 0.000331 df H 3.980429 20.712460 8.664330 0.000084 0.000190 -0.000077 df H 4.042781 22.487224 5.765990 0.000230 -0.000058 0.000229 df H 2.492023 23.757958 8.504057 -0.000105 0.000081 -0.000218 df H 14.082346 22.434786 1.678178 0.000442 0.000115 -0.000122 df H 16.873734 20.625639 2.337233 -0.000306 0.000136 0.000086 df H 15.959810 23.126978 4.416990 -0.000030 -0.000377 -0.000050 df H 16.067679 18.741533 23.948132 -0.000121 0.000009 -0.000172 df H 13.592426 17.599981 21.954409 0.000116 0.000040 -0.000093 df H 12.831562 19.373005 24.749091 0.000135 -0.000218 0.000191 df H 11.371589 27.392721 21.584105 -0.000299 0.000068 -0.000120 df H 9.128309 29.652220 20.425676 -0.000363 -0.000087 0.000022 df H 11.877759 30.719222 22.079150 -0.000256 0.000009 0.000220 df H 22.035514 32.908757 17.369354 -0.000194 -0.000011 0.000380 df H 24.783062 31.961288 19.123543 -0.000142 0.000072 -0.000030 df H 22.178448 33.467968 20.715561 -0.000043 -0.000499 -0.000155 df H 21.805257 32.389158 4.511898 0.000416 0.000099 0.000219 df H 23.595873 29.554041 5.075066 0.000223 0.000235 -0.000037 df H 24.693273 32.537982 6.251573 -0.000020 0.000174 -0.000246 df H 9.208551 29.467888 7.321616 0.000015 0.000084 0.000116 df H 11.198384 31.718255 5.726979 0.000271 -0.000543 -0.000123 df H 11.521169 31.233126 9.075385 0.000180 0.000064 -0.000227 df H 24.473531 21.412543 1.705623 -0.000402 0.000035 -0.000019 df H 21.524187 19.877945 2.369003 -0.000012 0.000264 0.000192 df H 24.173994 19.368410 4.401891 -0.000059 -0.000297 -0.000099 df H 29.560564 30.097133 5.994117 -0.000139 -0.000167 0.000306 df H 31.271288 30.846849 8.828362 -0.000057 -0.000051 -0.000126 df H 27.885659 31.040664 8.792177 0.000303 -0.000164 -0.000352 df H 33.012646 28.667912 17.963506 0.000235 0.000025 -0.000056 df H 32.548742 25.308195 17.971814 -0.000219 0.000309 0.000187 df H 31.933475 27.117888 20.784342 0.000135 0.000192 0.000147 df H 20.133972 21.283377 24.011086 -0.000083 0.000318 -0.000208 df H 20.302964 23.964466 21.968956 -0.000168 -0.000112 0.000086 df H 22.265239 23.822118 24.736469 -0.000099 -0.000250 0.000027 df H 33.240324 21.859990 20.338644 0.000243 0.000025 0.000046 df H 32.671961 18.971759 21.997309 -0.000005 0.000110 -0.000025 df H 30.137958 21.191980 21.533747 0.000158 0.000114 0.000067 df H 29.288290 9.067736 17.356137 -0.000238 -0.000003 0.000131 df H 27.198803 7.246001 19.313845 -0.000032 0.000261 0.000122 df H 29.914370 8.774339 20.683673 -0.000065 0.000193 -0.000067 df H 27.623000 7.253029 6.080995 0.000322 -0.000106 -0.000107 df H 29.213663 9.774499 4.485745 -0.000104 0.000118 -0.000016 df H 25.846718 9.903962 4.924357 -0.000072 0.000021 -0.000061 df H 32.949454 22.126551 7.490407 0.000003 0.000067 0.000093 df H 34.013316 19.219251 6.070241 -0.000256 -0.000024 -0.000203 df H 33.206789 19.312256 9.371755 -0.000251 -0.000137 -0.000000 df H 18.325885 12.900839 1.714992 -0.000012 0.000158 0.000207 df H 18.388889 16.205865 2.487431 0.000070 -0.000244 0.000468 df H 16.724563 14.044473 4.481173 0.000186 0.000173 -0.000069 df H 23.191762 4.037590 5.863198 -0.000010 -0.000330 -0.000144 df H 23.061919 2.245948 8.743144 0.000080 -0.000042 0.000029 df H 24.903835 5.089001 8.606045 -0.000052 0.000019 -0.000161 df H 19.347829 3.417968 20.597737 -0.000079 -0.000254 -0.000008 df H 20.174058 1.748633 17.757676 -0.000040 0.000312 0.000070 df H 17.533418 3.875346 17.758413 0.000434 0.000107 0.000070 df H 22.474227 15.067903 21.947397 -0.000232 0.000006 0.000050 df H 21.465242 13.380677 24.707543 0.000243 0.000030 -0.000035 df H 20.242223 16.480560 24.047067 0.000094 -0.000001 -0.000307 df binding energy -20.8317815Ha -566.86186eV -13072.401kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6486464Ha Electrostatic = -0.4432968Ha Exchange-correlation = 7.3484111Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3941717Ha ===================== Total DFT-D energy = -18979.0141915Ha Total Energy Binding E Time Iter Ef -18979.014192Ha -20.8317815Ha 201.0m 14 Df binding energy extrapolated to T=0K -20.8317815 Ha -566.86186 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 215 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.852947 11.159882 9.345471 2 S 7.612509 11.724268 11.365430 3 Au 8.382743 9.841379 4.636240 4 S 7.086636 10.207925 2.610165 5 Au 9.535814 12.841228 7.007580 6 Au 11.577507 14.088242 8.525572 7 Au 7.234951 13.395350 5.460357 8 Au 7.753394 8.159659 6.981668 9 Au 5.677785 9.314633 8.509699 10 Au 8.475471 5.901556 5.445814 11 Au 12.328258 11.896883 7.001215 12 Au 14.476933 10.774283 8.285585 13 Au 11.628338 14.227992 5.714719 14 Au 14.311617 10.713166 5.459468 15 Au 7.174983 11.076234 6.980091 16 S 4.542632 8.394833 10.416140 17 S 15.604595 10.225125 3.490417 18 Au 12.721248 8.966802 7.023267 19 Au 11.563031 10.348463 9.356261 20 S 12.655609 11.146596 11.375031 21 Au 10.696464 11.470961 4.641540 22 S 11.707565 12.439369 2.651445 23 Au 12.760368 6.590806 8.553333 24 S 11.266939 16.406168 4.684975 25 S 11.309869 15.382143 10.528875 26 Au 10.490831 6.994569 7.011670 27 S 14.003697 6.176184 10.566721 28 Au 12.869058 6.467696 5.736739 29 S 14.929136 5.739323 4.666741 30 S 16.497737 9.948071 9.355438 31 Au 8.400319 5.730539 8.275062 32 S 6.667335 4.364012 9.305020 33 S 7.382974 5.068461 3.477060 34 S 7.069037 14.712594 3.459110 35 Au 9.499949 8.395519 9.351359 36 S 9.629760 7.049798 11.381551 37 Au 10.960456 8.649609 4.666896 38 S 11.292031 7.329410 2.650462 39 Au 7.101002 13.504914 8.281561 40 Au 5.523570 9.304640 5.685967 41 S 3.835676 7.896771 4.654296 42 S 6.774804 15.657081 9.386282 43 Au 5.636402 6.396498 9.858411 44 Au 5.611180 6.484107 4.063429 45 Au 9.040908 15.491629 9.956119 46 Au 9.183167 15.527785 4.064676 47 Au 15.233469 8.071035 9.956292 48 Au 15.248005 7.990397 4.094158 49 Au 10.999725 5.283113 3.785759 50 S 10.771632 3.121861 4.714040 51 Au 11.082318 3.392688 7.021770 52 Au 10.534913 5.184595 10.261682 53 S 11.433676 3.210464 9.333197 54 Au 13.617558 13.225197 3.790963 55 S 15.575634 14.120682 4.765935 56 Au 15.182547 14.242538 7.076677 57 Au 13.845363 12.861564 10.278812 58 S 15.122491 14.638791 9.388921 59 Au 5.461778 11.499375 3.729634 60 S 3.713715 12.805310 4.638468 61 Au 3.780615 12.417820 6.954494 62 Au 5.564022 11.889579 10.210932 63 S 3.417181 12.141866 9.257618 64 Au 9.997927 9.978057 6.998237 65 C 3.236785 8.581830 3.053507 66 C 6.887184 3.350997 3.899008 67 C 2.813783 8.184521 9.827124 68 C 7.188615 3.671911 10.931051 69 C 2.828080 13.797148 9.792050 70 C 2.158574 11.960943 4.145956 71 C 8.078126 11.444546 1.680982 72 C 7.504691 10.133033 12.272316 73 C 5.893758 15.497105 10.995329 74 C 12.024328 17.031604 10.150299 75 C 12.180264 16.606959 3.099302 76 C 5.869759 16.050491 3.844021 77 C 12.280546 10.981745 1.696747 78 C 15.626013 15.886866 4.267472 79 C 16.861764 14.346802 9.902206 80 C 11.320114 12.024649 12.283209 81 C 16.853708 10.778231 10.957220 82 C 15.048441 4.713166 10.178695 83 C 14.628794 4.921426 3.045484 84 C 17.337634 10.615733 3.965964 85 C 9.722711 7.558341 1.723962 86 C 12.270502 2.196751 4.198351 87 C 10.275712 1.862018 9.804901 88 C 11.051326 7.776173 12.284019 89 H 3.028281 7.748989 2.371653 90 H 3.974451 9.259641 2.611025 91 H 2.305632 9.123902 3.255591 92 H 6.369623 3.308547 4.863187 93 H 7.806094 2.752807 3.939071 94 H 6.232497 2.986002 3.097678 95 H 2.288303 7.556368 10.557096 96 H 2.788458 7.718107 8.837012 97 H 2.359044 9.182139 9.787218 98 H 7.490935 2.630774 10.760185 99 H 6.328892 3.691007 11.611704 100 H 8.023491 4.239719 11.357757 101 H 2.804309 13.805129 10.887952 102 H 1.815947 13.937018 9.393898 103 H 3.489513 14.583910 9.420105 104 H 2.106352 10.960562 4.584966 105 H 2.139348 11.899727 3.051230 106 H 1.318722 12.572170 4.500153 107 H 7.452057 11.871977 0.888054 108 H 8.929195 10.914618 1.236810 109 H 8.445568 12.238270 2.337371 110 H 8.502650 9.917592 12.672806 111 H 7.192802 9.313509 11.617773 112 H 6.790170 10.251753 13.096655 113 H 6.017586 14.495604 11.421816 114 H 4.830493 15.691279 10.808802 115 H 6.285440 16.255912 11.683783 116 H 11.660692 17.414564 9.191466 117 H 13.114631 16.913185 10.119743 118 H 11.736329 17.710486 10.962203 119 H 11.538845 17.139604 2.387594 120 H 12.486398 15.639325 2.685609 121 H 13.067117 17.218358 3.308190 122 H 4.872956 15.593735 3.874432 123 H 5.925930 16.784578 3.030587 124 H 6.096740 16.527858 4.802487 125 H 12.950835 11.331030 0.902577 126 H 11.390109 10.518955 1.253622 127 H 12.792327 10.249321 2.329380 128 H 15.642777 15.926717 3.171950 129 H 16.548053 16.323449 4.671768 130 H 14.756455 16.426012 4.652620 131 H 17.469540 15.170406 9.505878 132 H 17.224052 13.392520 9.510275 133 H 16.898467 14.350168 10.998600 134 H 10.654439 11.262678 12.706119 135 H 10.743866 12.681449 11.625471 136 H 11.782257 12.606122 13.089976 137 H 17.590022 11.567809 10.762747 138 H 17.289257 10.039423 11.640475 139 H 15.948320 11.214313 11.395168 140 H 15.498696 4.798439 9.184472 141 H 14.392987 3.834419 10.220447 142 H 15.830003 4.643180 10.945328 143 H 14.617462 3.838138 3.217924 144 H 15.459205 5.172442 2.373754 145 H 13.677494 5.240951 2.605857 146 H 17.436100 11.708867 3.963753 147 H 17.999072 10.170390 3.212233 148 H 17.572276 10.219606 4.959319 149 H 9.697641 6.826830 0.907535 150 H 9.730981 8.575774 1.316292 151 H 8.850258 7.432015 2.371335 152 H 12.272552 2.136600 3.102671 153 H 12.203842 1.188504 4.626672 154 H 13.178542 2.692984 4.554123 155 H 10.238430 1.808711 10.899853 156 H 10.675652 0.925337 9.396958 157 H 9.278285 2.050745 9.397347 158 H 11.892849 7.973591 11.614062 159 H 11.358917 7.080749 13.074669 160 H 10.711723 8.721137 12.725160 ---------------------------------------------------------------------- Energy is -20.831781462 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.244 4.544 Dihedral: 7 39 9 40 -6.185 -5.496 Dihedral: 40 9 31 10 5.914 5.258 Dihedral: 10 31 23 28 -5.982 -5.341 Dihedral: 28 23 12 14 5.621 4.829 Dihedral: 14 12 6 13 -5.989 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 215 -18979.0141915 -0.0000621 0.001062 0.020265 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.619960Ha -20.4375498Ha 1.44E-02 201.1m 1 Ef -18978.613296Ha -20.4308859Ha 1.12E-02 201.1m 2 Ef -18978.620889Ha -20.4384787Ha 2.49E-03 201.2m 3 Ef -18978.620182Ha -20.4377715Ha 1.24E-03 201.2m 4 Ef -18978.620067Ha -20.4376567Ha 8.38E-04 201.3m 5 Ef -18978.620026Ha -20.4376162Ha 5.69E-04 201.3m 6 Ef -18978.620022Ha -20.4376124Ha 9.07E-05 201.4m 7 Ef -18978.620043Ha -20.4376328Ha 3.74E-05 201.4m 8 Ef -18978.620047Ha -20.4376365Ha 1.85E-05 201.5m 9 Ef -18978.620048Ha -20.4376378Ha 1.04E-05 201.5m 10 Ef -18978.620049Ha -20.4376390Ha 5.25E-06 201.6m 11 Ef -18978.620050Ha -20.4376399Ha 2.42E-06 201.6m 12 Ef -18978.620051Ha -20.4376405Ha 1.04E-06 201.7m 13 Ef -18978.620051Ha -20.4376406Ha 6.13E-07 201.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16882Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11555Ha -3.144eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.728535 21.090099 17.660524 0.000116 0.000229 0.000044 df S 14.384050 22.151892 21.479525 -0.000187 -0.000107 0.000225 df Au 15.841290 18.597878 8.762451 -0.000039 -0.000014 -0.000195 df S 13.392548 19.293560 4.931772 0.000051 -0.000108 0.000380 df Au 18.021050 24.266252 13.243347 0.000075 -0.000021 0.000088 df Au 21.879078 26.621470 16.107719 0.001524 0.003023 -0.000706 df Au 13.674818 25.312303 10.320593 -0.002413 0.002489 -0.000173 df Au 14.650067 15.416341 13.193650 0.000102 0.000207 -0.000159 df Au 10.728656 17.601455 16.077570 -0.003637 -0.000782 -0.000058 df Au 16.016138 11.150674 10.293696 -0.001463 -0.003751 -0.000725 df Au 23.299091 22.483745 13.231525 -0.000510 0.000031 -0.000148 df Au 27.357362 20.359424 15.660313 -0.003963 -0.000760 -0.000001 df Au 21.973911 26.885889 10.795492 -0.001550 -0.003605 -0.000285 df Au 27.047079 20.241092 10.320023 0.004006 0.000496 -0.000829 df Au 13.556163 20.931133 13.189918 0.000151 -0.000062 -0.000072 df S 8.573358 15.867763 19.677009 -0.000421 0.000027 0.000533 df S 29.495517 19.328741 6.600036 -0.000136 -0.000487 -0.000215 df Au 24.039624 16.945625 13.271566 0.000211 -0.000229 -0.000031 df Au 21.847563 19.556350 17.680406 -0.000325 -0.000568 -0.000068 df S 23.913408 21.069430 21.494333 0.000531 0.000044 -0.000358 df Au 20.213385 21.677144 8.772947 0.000122 0.000238 -0.000177 df S 22.128740 23.502358 5.012109 0.000415 -0.000010 -0.000130 df Au 24.114883 12.456234 16.161382 0.002638 -0.002740 -0.000317 df S 21.290733 31.000139 8.843285 0.000528 0.000297 -0.000103 df S 21.376883 29.072977 19.891804 0.000200 0.000385 0.000419 df Au 19.825973 13.215772 13.251928 0.000527 0.000221 0.000382 df S 26.464727 11.661206 19.964485 -0.000080 0.000845 -0.000001 df Au 24.320632 12.223541 10.839742 -0.002783 0.003769 0.000265 df S 28.211235 10.851117 8.809422 -0.000055 -0.000285 0.000148 df S 31.171940 18.796544 17.688655 -0.000194 0.000185 0.000869 df Au 15.871932 10.826185 15.640954 0.001367 0.003712 0.000085 df S 12.597111 8.250623 17.593355 -0.000368 -0.000189 -0.000032 df S 13.952057 9.567826 6.578236 -0.000057 0.000011 0.000222 df S 13.349153 27.808050 6.542140 -0.000302 -0.000025 0.000057 df Au 17.953131 15.864855 17.673845 0.000093 -0.000677 0.000290 df S 18.205116 13.324520 21.508820 0.000309 0.000023 0.000272 df Au 20.709237 16.343420 8.815774 -0.000122 -0.000353 0.000590 df S 21.333606 13.849113 5.006832 0.000480 -0.000061 0.000224 df Au 13.421732 25.520390 15.651738 0.002288 -0.002798 0.000088 df Au 10.439859 17.578443 10.740713 0.003720 0.000594 -0.000452 df S 7.251078 14.920501 8.787328 0.000419 0.000163 0.000411 df S 12.804457 29.584399 17.746467 -0.000181 0.000154 0.000249 df Au 10.645479 12.091916 18.628240 0.000030 -0.000052 -0.000004 df Au 10.606247 12.248664 7.679739 0.000074 0.000115 -0.000350 df Au 17.090559 29.276128 18.810914 -0.000002 -0.000361 0.000049 df Au 17.347382 29.342900 7.681167 -0.000299 -0.000469 -0.000202 df Au 28.784165 15.246724 18.814638 -0.000090 -0.000024 0.000208 df Au 28.817342 15.105749 7.735200 -0.000011 0.000534 -0.000216 df Au 20.785334 9.982629 7.154723 0.000015 0.000032 0.000147 df S 20.363651 5.897877 8.907047 0.000039 -0.000345 0.000492 df Au 20.942191 6.408805 13.268210 0.000238 0.000210 0.000026 df Au 19.910540 9.796390 19.391458 0.000306 -0.000309 -0.000031 df S 21.599447 6.062965 17.636495 0.000016 -0.000145 -0.000463 df Au 25.734880 24.989724 7.165923 -0.000183 0.000128 0.000047 df S 29.432430 26.692271 9.005904 0.000297 0.000259 -0.000151 df Au 28.693682 26.917512 13.373955 0.000180 0.000224 0.000448 df Au 26.163216 24.306627 19.422419 -0.000098 0.000079 -0.000393 df S 28.582838 27.659242 17.744273 -0.000325 -0.000226 0.000072 df Au 10.322385 21.731369 7.048791 0.000197 -0.000364 0.000095 df S 7.014551 24.193483 8.766275 -0.000248 0.000105 -0.000066 df Au 7.142966 23.467500 13.143060 0.000032 0.000186 -0.000183 df Au 10.514164 22.466492 19.295234 0.000245 -0.000135 -0.000109 df S 6.457307 22.952056 17.494950 -0.000127 0.000261 0.000131 df Au 18.892553 18.853959 13.223388 -0.000085 -0.000089 -0.000037 df C 6.127918 16.214624 5.757256 -0.000304 0.000246 -0.000468 df C 13.014752 6.323748 7.382904 0.000180 0.000148 -0.000235 df C 5.309069 15.468266 18.554919 0.000263 0.000114 0.000125 df C 13.583668 6.952396 20.669745 -0.000087 0.000163 -0.000006 df C 5.353933 26.084058 18.501195 -0.000017 0.000405 0.000064 df C 4.079192 22.589793 7.838840 0.000206 0.000057 0.000132 df C 15.264702 21.629873 3.177737 -0.000083 0.000060 -0.000070 df C 14.179635 19.143270 23.187736 0.000013 0.000671 -0.000341 df C 11.148564 29.277628 20.790573 0.000201 -0.000050 -0.000219 df C 22.728184 32.188949 19.171118 0.000110 -0.000204 0.000070 df C 23.010940 31.376081 5.844744 -0.000223 -0.000254 0.000383 df C 11.084216 30.337732 7.277142 -0.000244 0.000168 -0.000039 df C 23.212673 20.748322 3.209627 0.000101 0.000029 0.000214 df C 29.515055 30.029593 8.067074 -0.000050 -0.000131 0.000284 df C 31.869644 27.098313 18.707806 -0.000213 0.000070 -0.000026 df C 21.388747 22.727807 23.208371 -0.000815 0.000489 0.000356 df C 31.837644 20.361295 20.718168 -0.000130 -0.000259 -0.000639 df C 28.438763 8.900037 19.225994 0.000073 -0.000240 0.000046 df C 27.639899 9.313241 5.739414 -0.000103 -0.000077 -0.000284 df C 32.768648 20.066930 7.506503 0.000064 0.000142 -0.000050 df C 18.365876 14.281612 3.259285 -0.000739 0.000053 -0.000338 df C 23.202027 4.156245 7.937711 -0.000173 0.000220 0.000049 df C 19.402832 3.520134 18.525279 -0.000520 -0.000614 0.000212 df C 20.893149 14.696069 23.209983 -0.000370 -0.000359 -0.000199 df H 5.740271 14.639535 4.468423 -0.000223 0.000471 -0.000012 df H 7.523145 17.496292 4.924086 -0.000345 -0.000088 0.000201 df H 4.366321 17.238476 6.132557 0.000103 -0.000052 -0.000120 df H 12.035732 6.248576 9.204064 0.000020 -0.000019 -0.000191 df H 14.750323 5.192933 7.462724 0.000093 0.000092 0.000106 df H 11.778951 5.631213 5.869208 0.000317 -0.000048 -0.000178 df H 4.313540 14.283326 19.934152 0.000443 0.000191 0.000078 df H 5.267659 14.585032 16.684895 0.000321 -0.000146 0.000054 df H 4.448171 17.352189 18.474909 0.000049 -0.000149 -0.000202 df H 14.152873 4.983171 20.353044 -0.000265 -0.000298 -0.000038 df H 11.959915 6.993760 21.957883 -0.000040 -0.000089 0.000362 df H 15.163099 8.027851 21.469948 0.000210 0.000073 0.000153 df H 5.309190 26.104104 20.572494 0.000324 -0.000143 -0.000207 df H 3.441811 26.352789 17.747377 0.000125 -0.000013 0.000157 df H 6.607343 27.567914 17.796320 -0.000109 -0.000135 0.000310 df H 3.986434 20.699574 8.670964 0.000028 0.000063 0.000001 df H 4.039795 22.470544 5.769871 0.000191 -0.000158 0.000068 df H 2.488534 23.739692 8.510206 -0.000276 0.000081 -0.000108 df H 14.082607 22.436333 1.677615 0.000373 0.000122 -0.000154 df H 16.874752 20.628678 2.341219 -0.000291 0.000065 0.000132 df H 15.957471 23.129915 4.418678 -0.000038 -0.000461 -0.000031 df H 16.065869 18.733185 23.944405 0.000150 -0.000048 -0.000072 df H 13.588575 17.595900 21.948984 0.000017 -0.000120 -0.000186 df H 12.828897 19.365901 24.746043 -0.000003 -0.000192 0.000285 df H 11.383649 27.383726 21.594068 -0.000242 -0.000065 -0.000039 df H 9.138840 29.648371 20.444668 -0.000337 0.000020 0.000039 df H 11.892478 30.709957 22.092012 -0.000280 0.000145 0.000310 df H 22.040954 32.911307 17.358294 -0.000167 0.000054 0.000265 df H 24.789181 31.967188 19.113043 0.000001 0.000198 -0.000040 df H 22.184885 33.473495 20.704891 -0.000040 -0.000454 -0.000024 df H 21.793656 32.375765 4.498374 0.000224 0.000130 0.000080 df H 23.594007 29.547972 5.064674 0.000290 0.000236 -0.000138 df H 24.684983 32.536120 6.234797 0.000084 0.000159 -0.000169 df H 9.200264 29.475782 7.338817 0.000046 0.000175 0.000170 df H 11.187674 31.725473 5.740092 0.000264 -0.000540 -0.000228 df H 11.517732 31.236505 9.088848 0.000123 -0.000031 -0.000200 df H 24.483641 21.411451 1.712774 -0.000248 0.000247 -0.000158 df H 21.530686 19.876647 2.366285 -0.000199 0.000220 0.000109 df H 24.176726 19.361432 4.404829 0.000015 -0.000379 -0.000084 df H 29.545668 30.107314 5.996006 -0.000133 -0.000153 0.000010 df H 31.257082 30.858486 8.831006 0.000293 0.000038 0.000056 df H 27.869318 31.045955 8.796879 -0.000067 0.000160 -0.000212 df H 33.022609 28.652679 17.960016 0.000425 0.000106 -0.000072 df H 32.550581 25.293902 17.964269 -0.000058 0.000113 0.000174 df H 31.943761 27.101003 20.779670 0.000216 0.000164 0.000150 df H 20.130308 21.287597 24.006671 -0.000095 0.000255 -0.000171 df H 20.301255 23.969727 21.964997 -0.000120 -0.000091 0.000093 df H 22.261172 23.826219 24.733338 -0.000126 -0.000307 -0.000076 df H 33.228742 21.855055 20.358812 0.000122 -0.000069 0.000211 df H 32.658033 18.964257 22.009855 -0.000016 0.000176 -0.000044 df H 30.124532 21.183056 21.542676 0.000260 0.000074 -0.000007 df H 29.288739 9.064202 17.347225 -0.000269 -0.000015 0.000195 df H 27.202857 7.237340 19.302918 0.000059 0.000220 0.000120 df H 29.916526 8.765541 20.673278 -0.000148 0.000164 -0.000133 df H 27.616347 7.265657 6.060730 0.000251 -0.000037 -0.000122 df H 29.210009 9.790888 4.472437 -0.000017 0.000133 0.000055 df H 25.841133 9.919966 4.913424 -0.000135 -0.000060 0.000025 df H 32.957116 22.132893 7.504587 0.000116 0.000212 0.000102 df H 34.021775 19.225632 6.084196 -0.000174 -0.000089 -0.000294 df H 33.207778 19.316282 9.384113 -0.000235 -0.000167 0.000058 df H 18.321114 12.901223 1.714897 0.000058 0.000111 0.000306 df H 18.381233 16.206227 2.493814 0.000174 -0.000206 0.000548 df H 16.717404 14.038515 4.482060 0.000138 0.000158 -0.000101 df H 23.207933 4.043953 5.867726 -0.000080 -0.000286 0.000071 df H 23.080643 2.250310 8.745368 0.000174 0.000053 -0.000053 df H 24.915229 5.096914 8.612369 -0.000077 -0.000094 -0.000187 df H 19.330000 3.419537 20.594070 -0.000119 -0.000239 -0.000115 df H 20.155078 1.748576 17.755061 -0.000050 0.000391 0.000105 df H 17.519032 3.880906 17.754146 0.000390 0.000065 0.000122 df H 22.482182 15.072855 21.942720 -0.000119 0.000131 -0.000033 df H 21.475863 13.382248 24.704187 0.000200 0.000002 0.000094 df H 20.250420 16.480864 24.045328 0.000034 0.000004 -0.000306 df binding energy -20.8318402Ha -566.86345eV -13072.438kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6787438Ha Electrostatic = -0.4130074Ha Exchange-correlation = 7.3481883Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3941996Ha ===================== Total DFT-D energy = -18979.0142502Ha Total Energy Binding E Time Iter Ef -18979.014250Ha -20.8318402Ha 201.9m 15 Df binding energy extrapolated to T=0K -20.8318402 Ha -566.86345 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 216 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.852359 11.160400 9.345547 2 S 7.611711 11.722276 11.366475 3 Au 8.382849 9.841573 4.636889 4 S 7.087031 10.209712 2.609781 5 Au 9.536329 12.841148 7.008078 6 Au 11.577910 14.087475 8.523838 7 Au 7.236402 13.394694 5.461423 8 Au 7.752481 8.157977 6.981779 9 Au 5.677360 9.314289 8.507884 10 Au 8.475375 5.900683 5.447189 11 Au 12.329348 11.897886 7.001821 12 Au 14.476893 10.773743 8.287081 13 Au 11.628093 14.227400 5.712728 14 Au 14.312698 10.711125 5.461121 15 Au 7.173612 11.076279 6.979804 16 S 4.536826 8.396859 10.412625 17 S 15.608355 10.228329 3.492589 18 Au 12.721221 8.967239 7.023010 19 Au 11.561232 10.348775 9.356068 20 S 12.654430 11.149462 11.374311 21 Au 10.696463 11.471051 4.642444 22 S 11.710025 12.436913 2.652294 23 Au 12.761046 6.591555 8.552235 24 S 11.266571 16.404567 4.679665 25 S 11.312159 15.384757 10.526289 26 Au 10.491453 6.993486 7.012618 27 S 14.004531 6.170844 10.564750 28 Au 12.869924 6.468419 5.736144 29 S 14.928743 5.742164 4.661745 30 S 16.495480 9.946703 9.360433 31 Au 8.399065 5.728970 8.276837 32 S 6.666104 4.366042 9.310002 33 S 7.383110 5.063076 3.481052 34 S 7.064068 14.715386 3.461952 35 Au 9.500388 8.395320 9.352596 36 S 9.633733 7.051032 11.381977 37 Au 10.958856 8.648566 4.665107 38 S 11.289258 7.328635 2.649502 39 Au 7.102475 13.504809 8.282543 40 Au 5.524536 9.302112 5.683740 41 S 3.837105 7.895589 4.650054 42 S 6.775827 15.655390 9.391026 43 Au 5.633345 6.398766 9.857640 44 Au 5.612584 6.481714 4.063943 45 Au 9.043934 15.492260 9.954307 46 Au 9.179839 15.527594 4.064698 47 Au 15.231924 8.068219 9.956278 48 Au 15.249480 7.993618 4.093292 49 Au 10.999125 5.282580 3.786116 50 S 10.775980 3.121022 4.713406 51 Au 11.082130 3.391394 7.021234 52 Au 10.536204 5.184026 10.261518 53 S 11.429935 3.208383 9.332831 54 Au 13.618312 13.223992 3.792043 55 S 15.574971 14.124942 4.765719 56 Au 15.184042 14.244134 7.077192 57 Au 13.844977 12.862513 10.277901 58 S 15.125386 14.636641 9.389865 59 Au 5.462371 11.499745 3.730059 60 S 3.711941 12.802640 4.638913 61 Au 3.779895 12.418466 6.955008 62 Au 5.563856 11.888755 10.210598 63 S 3.417060 12.145705 9.257929 64 Au 9.997508 9.977085 6.997516 65 C 3.242755 8.580409 3.046609 66 C 6.887110 3.346384 3.906864 67 C 2.809438 8.185454 9.818840 68 C 7.188167 3.679050 10.937958 69 C 2.833179 13.803089 9.790411 70 C 2.158616 11.954004 4.148135 71 C 8.077733 11.446036 1.681586 72 C 7.503540 10.130182 12.270422 73 C 5.899566 15.493053 11.001898 74 C 12.027237 17.033658 10.144919 75 C 12.176865 16.603507 3.092905 76 C 5.865514 16.054036 3.850898 77 C 12.283618 10.979539 1.698461 78 C 15.618694 15.890976 4.268912 79 C 16.864690 14.339810 9.899745 80 C 11.318437 12.027038 12.281341 81 C 16.847756 10.774733 10.963582 82 C 15.049145 4.709697 10.173958 83 C 14.626405 4.928355 3.037167 84 C 17.340422 10.618962 3.972270 85 C 9.718803 7.557504 1.724740 86 C 12.277984 2.199390 4.200456 87 C 10.267537 1.862774 9.803156 88 C 11.056178 7.776825 12.282194 89 H 3.037620 7.746908 2.364588 90 H 3.981077 9.258639 2.605714 91 H 2.310558 9.122209 3.245209 92 H 6.369035 3.306604 4.870581 93 H 7.805535 2.747982 3.949103 94 H 6.233152 2.979910 3.105851 95 H 2.282627 7.558410 10.548699 96 H 2.787525 7.718067 8.829266 97 H 2.353871 9.182383 9.776501 98 H 7.489378 2.636980 10.770367 99 H 6.328914 3.700939 11.619611 100 H 8.023966 4.248156 11.361407 101 H 2.809503 13.813697 10.886495 102 H 1.821328 13.945295 9.391507 103 H 3.496455 14.588312 9.417407 104 H 2.109530 10.953743 4.588476 105 H 2.137768 11.890900 3.053284 106 H 1.316875 12.562504 4.503407 107 H 7.452194 11.872796 0.887756 108 H 8.929734 10.916226 1.238920 109 H 8.444330 12.239824 2.338264 110 H 8.501692 9.913175 12.670834 111 H 7.190764 9.311349 11.614902 112 H 6.788760 10.247994 13.095042 113 H 6.023968 14.490843 11.427089 114 H 4.836066 15.689242 10.818853 115 H 6.293228 16.251009 11.690589 116 H 11.663571 17.415913 9.185613 117 H 13.117870 16.916308 10.114187 118 H 11.739736 17.713411 10.956556 119 H 11.532706 17.132517 2.380437 120 H 12.485411 15.636113 2.680110 121 H 13.062731 17.217373 3.299313 122 H 4.868570 15.597912 3.883535 123 H 5.920262 16.788397 3.037526 124 H 6.094921 16.529646 4.809611 125 H 12.956185 11.330452 0.906361 126 H 11.393548 10.518268 1.252184 127 H 12.793773 10.245629 2.330935 128 H 15.634894 15.932104 3.172950 129 H 16.540535 16.329607 4.673167 130 H 14.747808 16.428812 4.655108 131 H 17.474812 15.162345 9.504031 132 H 17.225026 13.384957 9.506282 133 H 16.903910 14.341233 10.996128 134 H 10.652500 11.264911 12.703783 135 H 10.742962 12.684233 11.623376 136 H 11.780105 12.608292 13.088319 137 H 17.583893 11.565197 10.773419 138 H 17.281887 10.035453 11.647113 139 H 15.941216 11.209590 11.399893 140 H 15.498933 4.796569 9.179756 141 H 14.395132 3.829836 10.214664 142 H 15.831144 4.638524 10.939828 143 H 14.613941 3.844820 3.207200 144 H 15.457271 5.181115 2.366712 145 H 13.674539 5.249420 2.600072 146 H 17.440155 11.712223 3.971256 147 H 18.003548 10.173766 3.219618 148 H 17.572799 10.221736 4.965859 149 H 9.695116 6.827033 0.907484 150 H 9.726930 8.575966 1.319669 151 H 8.846469 7.428862 2.371804 152 H 12.281109 2.139968 3.105067 153 H 12.213750 1.190813 4.627850 154 H 13.184572 2.697171 4.557470 155 H 10.228995 1.809541 10.897912 156 H 10.665608 0.925307 9.395574 157 H 9.270673 2.053687 9.395089 158 H 11.897058 7.976211 11.611588 159 H 11.364537 7.081581 13.072893 160 H 10.716061 8.721298 12.724240 ---------------------------------------------------------------------- Energy is -20.831840182 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.259 4.544 Dihedral: 7 39 9 40 -6.146 -5.496 Dihedral: 40 9 31 10 5.945 5.258 Dihedral: 10 31 23 28 -5.992 -5.341 Dihedral: 28 23 12 14 5.592 4.829 Dihedral: 14 12 6 13 -5.985 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 216 -18979.0142502 -0.0000587 0.000918 0.010819 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.620008Ha -20.4375982Ha 1.44E-02 202.0m 1 Ef -18978.613351Ha -20.4309406Ha 1.12E-02 202.1m 2 Ef -18978.620929Ha -20.4385190Ha 2.50E-03 202.1m 3 Ef -18978.620211Ha -20.4378014Ha 1.23E-03 202.2m 4 Ef -18978.620099Ha -20.4376888Ha 8.32E-04 202.2m 5 Ef -18978.620060Ha -20.4376497Ha 5.67E-04 202.3m 6 Ef -18978.620058Ha -20.4376478Ha 9.07E-05 202.3m 7 Ef -18978.620079Ha -20.4376686Ha 3.75E-05 202.4m 8 Ef -18978.620083Ha -20.4376725Ha 1.86E-05 202.4m 9 Ef -18978.620084Ha -20.4376739Ha 1.04E-05 202.5m 10 Ef -18978.620085Ha -20.4376749Ha 5.74E-06 202.5m 11 Ef -18978.620086Ha -20.4376758Ha 2.52E-06 202.6m 12 Ef -18978.620086Ha -20.4376764Ha 1.10E-06 202.6m 13 Ef -18978.620087Ha -20.4376765Ha 6.46E-07 202.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16882Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11549Ha -3.143eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.728177 21.092469 17.661566 0.000160 0.000276 0.000113 df S 14.383521 22.152566 21.481543 -0.000150 -0.000121 0.000361 df Au 15.842360 18.598366 8.763673 0.000116 -0.000027 -0.000061 df S 13.392512 19.295408 4.930746 0.000206 0.000213 0.000036 df Au 18.022229 24.267068 13.244678 0.000036 0.000079 0.000109 df Au 21.879540 26.620558 16.108083 0.001492 0.002967 -0.000681 df Au 13.678097 25.310618 10.321926 -0.002280 0.002381 -0.000064 df Au 14.648916 15.412821 13.194064 -0.000058 0.000108 -0.000255 df Au 10.728020 17.600652 16.075098 -0.003641 -0.000831 -0.000002 df Au 16.016271 11.149889 10.295399 -0.001529 -0.003709 -0.000755 df Au 23.302429 22.486191 13.234824 -0.000436 0.000198 -0.000000 df Au 27.356933 20.357114 15.663639 -0.003992 -0.000761 -0.000016 df Au 21.974319 26.884325 10.793884 -0.001533 -0.003702 -0.000296 df Au 27.049245 20.237708 10.324170 0.004044 0.000377 -0.000798 df Au 13.554739 20.930478 13.189854 0.000063 0.000026 -0.000072 df S 8.568481 15.870107 19.671587 -0.000317 0.000045 0.000444 df S 29.498031 19.330630 6.604306 -0.000045 -0.000496 -0.000143 df Au 24.038755 16.947228 13.271094 0.000325 -0.000117 -0.000029 df Au 21.845004 19.557575 17.681460 -0.000457 -0.000593 -0.000032 df S 23.913870 21.071891 21.494573 0.000375 0.000386 -0.000161 df Au 20.213178 21.678150 8.775968 0.000033 0.000286 -0.000131 df S 22.130719 23.500031 5.014171 0.000537 -0.000045 -0.000173 df Au 24.116411 12.458110 16.160029 0.002639 -0.002675 -0.000290 df S 21.290422 30.998125 8.838971 0.000523 0.000355 -0.000301 df S 21.376302 29.075198 19.888841 -0.000163 0.000173 0.000396 df Au 19.826185 13.214719 13.253020 0.000605 0.000180 0.000396 df S 26.465990 11.654470 19.961268 0.000175 0.000368 -0.000137 df Au 24.321971 12.224991 10.838320 -0.002682 0.003707 0.000229 df S 28.211285 10.853112 8.805928 0.000037 0.000034 0.000321 df S 31.170797 18.793855 17.691659 -0.000307 0.000029 0.000824 df Au 15.869645 10.822768 15.642593 0.001168 0.003481 0.000213 df S 12.594822 8.252889 17.597305 -0.000317 -0.000061 0.000106 df S 13.951648 9.563407 6.583071 -0.000098 0.000088 0.000269 df S 13.345263 27.810912 6.546229 -0.000130 -0.000107 0.000041 df Au 17.953660 15.866576 17.676281 0.000135 -0.000684 0.000526 df S 18.208407 13.327342 21.508922 0.000338 0.000243 0.000286 df Au 20.707421 16.342659 8.810676 -0.000177 -0.000390 0.000283 df S 21.331081 13.848533 5.004069 0.000312 0.000016 0.000052 df Au 13.424518 25.519198 15.652821 0.002365 -0.002795 0.000011 df Au 10.443393 17.573479 10.737282 0.003772 0.000497 -0.000444 df S 7.251461 14.918387 8.783975 0.000447 -0.000039 0.000343 df S 12.804834 29.581830 17.748795 -0.000197 0.000116 0.000423 df Au 10.642023 12.094378 18.625461 0.000060 -0.000081 -0.000089 df Au 10.607687 12.247286 7.682487 0.000050 0.000237 -0.000289 df Au 17.093315 29.277587 18.804985 0.000241 -0.000380 -0.000010 df Au 17.344098 29.343043 7.684364 -0.000360 -0.000495 -0.000125 df Au 28.782455 15.244251 18.812967 -0.000034 0.000170 0.000120 df Au 28.818928 15.106608 7.736519 -0.000074 0.000337 -0.000155 df Au 20.785052 9.982824 7.154413 -0.000065 -0.000105 0.000243 df S 20.367976 5.899294 8.905185 0.000121 -0.000112 0.000331 df Au 20.940776 6.408724 13.266497 0.000233 0.000153 -0.000025 df Au 19.910869 9.797272 19.390799 0.000384 -0.000460 -0.000088 df S 21.595211 6.063944 17.635087 -0.000095 -0.000154 -0.000353 df Au 25.735513 24.988229 7.167340 -0.000246 0.000088 0.000016 df S 29.431211 26.695758 9.005717 0.000341 0.000496 -0.000200 df Au 28.694727 26.918734 13.373956 0.000250 0.000256 0.000459 df Au 26.162513 24.306927 19.421628 -0.000117 0.000122 -0.000429 df S 28.584060 27.656125 17.744821 -0.000336 -0.000427 0.000232 df Au 10.322873 21.731710 7.049217 0.000203 -0.000289 0.000069 df S 7.013478 24.189704 8.767685 -0.000263 -0.000075 0.000039 df Au 7.141318 23.466712 13.144029 -0.000015 0.000220 -0.000093 df Au 10.513822 22.466462 19.295163 0.000153 -0.000150 -0.000142 df S 6.457732 22.954106 17.494724 -0.000180 0.000448 -0.000011 df Au 18.892288 18.853048 13.222527 -0.000047 -0.000095 -0.000151 df C 6.133818 16.211814 5.751786 -0.000296 0.000194 -0.000248 df C 13.013210 6.320202 7.392293 0.000123 -0.000156 -0.000036 df C 5.304757 15.469140 18.547142 0.000074 0.000039 -0.000183 df C 13.582627 6.959309 20.674628 0.000061 -0.000024 0.000027 df C 5.357426 26.086073 18.498471 0.000063 -0.000199 -0.000023 df C 4.079692 22.584675 7.839959 0.000343 0.000297 0.000073 df C 15.262769 21.630281 3.178072 -0.000345 -0.000108 0.000086 df C 14.178230 19.142762 23.186736 -0.000006 0.000733 -0.000431 df C 11.155146 29.274561 20.795456 -0.000038 -0.000114 -0.000327 df C 22.730710 32.190249 19.165148 0.000008 -0.000304 -0.000046 df C 23.006441 31.374004 5.838655 -0.000029 -0.000065 0.000504 df C 11.080405 30.341293 7.284518 -0.000321 0.000327 0.000071 df C 23.215750 20.747276 3.211648 -0.000011 -0.000045 0.000436 df C 29.508825 30.031893 8.068733 -0.000037 -0.000682 0.000308 df C 31.870092 27.091788 18.704295 -0.000511 0.000282 -0.000114 df C 21.390938 22.727709 23.207783 -0.000368 0.000266 0.000145 df C 31.833224 20.356747 20.723546 0.000074 -0.000044 -0.000516 df C 28.439761 8.897917 19.220360 -0.000184 0.000239 0.000157 df C 27.638602 9.318544 5.732206 -0.000086 -0.000309 -0.000721 df C 32.769254 20.070009 7.513129 -0.000159 0.000109 0.000023 df C 18.363850 14.280748 3.258819 -0.000540 0.000010 -0.000191 df C 23.208439 4.159306 7.939784 -0.000075 -0.000020 0.000084 df C 19.397898 3.523207 18.522791 -0.000304 -0.000450 0.000130 df C 20.897089 14.696572 23.209759 -0.000284 -0.000538 -0.000273 df H 5.748695 14.634755 4.464185 -0.000153 0.000344 -0.000036 df H 7.529667 17.492916 4.917440 -0.000315 0.000050 0.000035 df H 4.371839 17.237335 6.122771 0.000041 0.000081 -0.000126 df H 12.035865 6.247853 9.213387 0.000181 -0.000007 -0.000472 df H 14.747443 5.188735 7.471802 -0.000139 0.000216 0.000100 df H 11.776487 5.628167 5.880027 0.000463 0.000062 -0.000054 df H 4.309768 14.283856 19.926026 0.000497 0.000298 0.000066 df H 5.265931 14.587554 16.677515 0.000369 0.000051 0.000361 df H 4.442375 17.351722 18.467652 0.000090 -0.000366 -0.000190 df H 14.153278 4.990993 20.360747 -0.000359 -0.000013 0.000028 df H 11.958742 7.001108 21.962112 0.000007 -0.000098 0.000255 df H 15.160917 8.037531 21.471912 0.000090 0.000008 0.000018 df H 5.310891 26.110602 20.570528 0.000351 -0.000032 0.000074 df H 3.446142 26.356006 17.741555 0.000027 0.000001 0.000011 df H 6.611206 27.570827 17.793173 -0.000002 0.000143 0.000230 df H 3.989551 20.693945 8.671460 -0.000003 0.000085 0.000041 df H 4.038005 22.465326 5.770686 0.000177 -0.000251 -0.000061 df H 2.487602 23.730495 8.515250 -0.000321 -0.000001 0.000003 df H 14.080497 22.435380 1.677132 0.000267 0.000111 -0.000162 df H 16.874010 20.628817 2.343419 -0.000225 -0.000043 0.000162 df H 15.954906 23.130864 4.418914 -0.000026 -0.000481 0.000034 df H 16.064610 18.731537 23.943785 0.000334 -0.000049 -0.000028 df H 13.585989 17.596635 21.946710 -0.000057 -0.000158 -0.000214 df H 12.826271 19.365336 24.744188 -0.000086 -0.000150 0.000268 df H 11.392697 27.381313 21.599869 -0.000186 -0.000086 -0.000016 df H 9.145761 29.646809 20.453670 -0.000069 0.000090 0.000088 df H 11.901395 30.708036 22.094124 -0.000325 0.000155 0.000239 df H 22.047047 32.910776 17.349927 -0.000121 0.000090 0.000138 df H 24.792439 31.969542 19.110131 0.000175 0.000318 -0.000058 df H 22.186453 33.477068 20.697467 -0.000031 -0.000352 0.000163 df H 21.784601 32.370128 4.493694 0.000103 0.000034 0.000077 df H 23.590648 29.546841 5.057410 0.000306 0.000320 -0.000197 df H 24.679770 32.534788 6.226375 -0.000009 -0.000025 -0.000143 df H 9.196158 29.480566 7.345540 0.000109 0.000279 0.000225 df H 11.184159 31.730968 5.748946 0.000224 -0.000501 -0.000323 df H 11.513296 31.236045 9.097881 0.000023 -0.000163 -0.000285 df H 24.489848 21.413299 1.718183 -0.000156 0.000365 -0.000204 df H 21.534812 19.877801 2.363679 -0.000238 0.000237 0.000087 df H 24.178221 19.358424 4.405726 0.000047 -0.000368 -0.000144 df H 29.539620 30.111596 5.996923 -0.000122 -0.000148 -0.000267 df H 31.251251 30.860605 8.833797 0.000472 0.000036 0.000204 df H 27.862866 31.049484 8.800188 -0.000370 0.000453 -0.000038 df H 33.024630 28.645197 17.957237 0.000444 0.000043 -0.000049 df H 32.550689 25.287208 17.959759 0.000048 0.000030 0.000200 df H 31.947113 27.092068 20.775951 0.000254 0.000118 0.000077 df H 20.132949 21.286984 24.007351 -0.000176 0.000109 -0.000087 df H 20.302305 23.970320 21.965374 -0.000141 0.000033 0.000034 df H 22.262356 23.827341 24.732411 -0.000154 -0.000293 -0.000131 df H 33.221252 21.853100 20.368078 -0.000101 -0.000256 0.000339 df H 32.654485 18.959126 22.013382 -0.000066 0.000254 -0.000152 df H 30.118241 21.174511 21.546969 0.000372 0.000040 -0.000113 df H 29.291229 9.064427 17.342507 -0.000290 -0.000014 0.000223 df H 27.206344 7.232902 19.294166 0.000078 0.000121 0.000120 df H 29.916879 8.761173 20.668059 -0.000184 0.000141 -0.000138 df H 27.609009 7.271487 6.052209 0.000128 0.000177 -0.000155 df H 29.212180 9.795117 4.469574 0.000035 0.000155 0.000195 df H 25.840871 9.928629 4.907100 -0.000154 -0.000190 0.000133 df H 32.959041 22.136046 7.510132 0.000177 0.000267 0.000123 df H 34.024207 19.227537 6.092971 -0.000150 -0.000118 -0.000288 df H 33.207299 19.320825 9.391244 -0.000234 -0.000128 -0.000052 df H 18.320414 12.900421 1.714347 0.000095 0.000048 0.000380 df H 18.379939 16.206163 2.494542 0.000266 -0.000087 0.000564 df H 16.713904 14.035948 4.479826 0.000007 0.000105 -0.000104 df H 23.215726 4.050900 5.870524 -0.000166 -0.000188 0.000378 df H 23.088098 2.252858 8.744104 0.000295 0.000307 -0.000173 df H 24.920323 5.099131 8.617138 -0.000232 -0.000251 -0.000265 df H 19.322654 3.424066 20.591377 -0.000178 -0.000190 -0.000199 df H 20.150079 1.750941 17.754552 -0.000108 0.000448 0.000093 df H 17.513630 3.881113 17.751314 0.000355 -0.000061 0.000200 df H 22.486836 15.075431 21.943611 -0.000059 0.000225 -0.000083 df H 21.477162 13.382359 24.704520 0.000090 0.000038 0.000122 df H 20.252736 16.480413 24.046060 -0.000041 -0.000032 -0.000305 df binding energy -20.8318854Ha -566.86468eV -13072.466kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6886218Ha Electrostatic = -0.4049299Ha Exchange-correlation = 7.3499529Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3942088Ha ===================== Total DFT-D energy = -18979.0142954Ha Total Energy Binding E Time Iter Ef -18979.014295Ha -20.8318854Ha 202.9m 15 Df binding energy extrapolated to T=0K -20.8318854 Ha -566.86468 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 217 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.852170 11.161654 9.346098 2 S 7.611432 11.722633 11.367543 3 Au 8.383416 9.841831 4.637536 4 S 7.087012 10.210690 2.609238 5 Au 9.536953 12.841580 7.008782 6 Au 11.578154 14.086992 8.524030 7 Au 7.238137 13.393802 5.462128 8 Au 7.751873 8.156113 6.981998 9 Au 5.677024 9.313864 8.506576 10 Au 8.475446 5.900267 5.448090 11 Au 12.331115 11.899180 7.003567 12 Au 14.476666 10.772521 8.288841 13 Au 11.628309 14.226572 5.711878 14 Au 14.313844 10.709334 5.463315 15 Au 7.172859 11.075932 6.979770 16 S 4.534245 8.398099 10.409755 17 S 15.609686 10.229329 3.494848 18 Au 12.720761 8.968087 7.022761 19 Au 11.559878 10.349423 9.356626 20 S 12.654675 11.150764 11.374438 21 Au 10.696353 11.471583 4.644042 22 S 11.711072 12.435681 2.653385 23 Au 12.761855 6.592548 8.551519 24 S 11.266406 16.403501 4.677382 25 S 11.311852 15.385932 10.524721 26 Au 10.491566 6.992928 7.013196 27 S 14.005199 6.167280 10.563048 28 Au 12.870633 6.469187 5.735392 29 S 14.928769 5.743220 4.659896 30 S 16.494876 9.945280 9.362023 31 Au 8.397855 5.727162 8.277704 32 S 6.664893 4.367241 9.312093 33 S 7.382894 5.060737 3.483611 34 S 7.062009 14.716901 3.464115 35 Au 9.500668 8.396231 9.353885 36 S 9.635474 7.052526 11.382031 37 Au 10.957895 8.648163 4.662409 38 S 11.287922 7.328328 2.648039 39 Au 7.103949 13.504178 8.283116 40 Au 5.526406 9.299484 5.681925 41 S 3.837308 7.894471 4.648279 42 S 6.776026 15.654030 9.392258 43 Au 5.631516 6.400069 9.856170 44 Au 5.613346 6.480985 4.065397 45 Au 9.045393 15.493032 9.951170 46 Au 9.178101 15.527670 4.066390 47 Au 15.231019 8.066910 9.955393 48 Au 15.250320 7.994073 4.093989 49 Au 10.998976 5.282683 3.785952 50 S 10.778269 3.121772 4.712421 51 Au 11.081381 3.391351 7.020328 52 Au 10.536378 5.184493 10.261169 53 S 11.427694 3.208901 9.332086 54 Au 13.618647 13.223201 3.792793 55 S 15.574326 14.126787 4.765620 56 Au 15.184596 14.244781 7.077193 57 Au 13.844606 12.862672 10.277483 58 S 15.126033 14.634991 9.390155 59 Au 5.462629 11.499926 3.730285 60 S 3.711373 12.800640 4.639659 61 Au 3.779023 12.418049 6.955521 62 Au 5.563675 11.888740 10.210560 63 S 3.417284 12.146790 9.257809 64 Au 9.997368 9.976604 6.997060 65 C 3.245877 8.578922 3.043714 66 C 6.886294 3.344507 3.911833 67 C 2.807157 8.185916 9.814725 68 C 7.187617 3.682708 10.940542 69 C 2.835028 13.804155 9.788969 70 C 2.158880 11.951295 4.148728 71 C 8.076710 11.446252 1.681763 72 C 7.502796 10.129913 12.269892 73 C 5.903049 15.491431 11.004482 74 C 12.028574 17.034346 10.141760 75 C 12.174484 16.602408 3.089683 76 C 5.863498 16.055921 3.854801 77 C 12.285246 10.978986 1.699531 78 C 15.615398 15.892193 4.269790 79 C 16.864926 14.336357 9.897887 80 C 11.319597 12.026985 12.281030 81 C 16.845417 10.772327 10.966428 82 C 15.049674 4.708575 10.170976 83 C 14.625718 4.931161 3.033353 84 C 17.340743 10.620591 3.975777 85 C 9.717731 7.557047 1.724493 86 C 12.281377 2.201010 4.201553 87 C 10.264926 1.864401 9.801839 88 C 11.058263 7.777091 12.282076 89 H 3.042079 7.744379 2.362345 90 H 3.984528 9.256852 2.602197 91 H 2.313478 9.121605 3.240031 92 H 6.369106 3.306222 4.875514 93 H 7.804011 2.745760 3.953907 94 H 6.231849 2.978298 3.111576 95 H 2.280631 7.558691 10.544399 96 H 2.786611 7.719401 8.825361 97 H 2.350803 9.182136 9.772660 98 H 7.489592 2.641120 10.774443 99 H 6.328294 3.704827 11.621849 100 H 8.022812 4.253278 11.362447 101 H 2.810402 13.817136 10.885455 102 H 1.823620 13.946998 9.388426 103 H 3.498499 14.589853 9.415742 104 H 2.111180 10.950764 4.588739 105 H 2.136820 11.888138 3.053715 106 H 1.316382 12.557637 4.506076 107 H 7.451078 11.872292 0.887500 108 H 8.929341 10.916300 1.240084 109 H 8.442973 12.240326 2.338389 110 H 8.501026 9.912302 12.670505 111 H 7.189396 9.311738 11.613699 112 H 6.787371 10.247695 13.094061 113 H 6.028756 14.489567 11.430158 114 H 4.839729 15.688415 10.823616 115 H 6.297947 16.249993 11.691707 116 H 11.666795 17.415632 9.181186 117 H 13.119594 16.917553 10.112646 118 H 11.740566 17.715302 10.952628 119 H 11.527915 17.129534 2.377961 120 H 12.483633 15.635515 2.676266 121 H 13.059972 17.216668 3.294856 122 H 4.866397 15.600444 3.887092 123 H 5.918402 16.791305 3.042211 124 H 6.092574 16.529403 4.814391 125 H 12.959469 11.331430 0.909223 126 H 11.395732 10.518879 1.250805 127 H 12.794564 10.244037 2.331410 128 H 15.631694 15.934370 3.173435 129 H 16.537450 16.330729 4.674644 130 H 14.744394 16.430679 4.656859 131 H 17.475882 15.158385 9.502560 132 H 17.225083 13.381414 9.503895 133 H 16.905684 14.336505 10.994160 134 H 10.653898 11.264587 12.704143 135 H 10.743517 12.684547 11.623576 136 H 11.780732 12.608886 13.087828 137 H 17.579930 11.564162 10.778323 138 H 17.280009 10.032737 11.648980 139 H 15.937887 11.205069 11.402165 140 H 15.500251 4.796688 9.177260 141 H 14.396977 3.827487 10.210033 142 H 15.831331 4.636213 10.937066 143 H 14.610059 3.847905 3.202691 144 H 15.458420 5.183353 2.365197 145 H 13.674400 5.254004 2.596725 146 H 17.441173 11.713891 3.974191 147 H 18.004835 10.174775 3.224261 148 H 17.572546 10.224140 4.969633 149 H 9.694745 6.826609 0.907194 150 H 9.726245 8.575932 1.320055 151 H 8.844617 7.427504 2.370622 152 H 12.285233 2.143644 3.106547 153 H 12.217695 1.192161 4.627180 154 H 13.187267 2.698344 4.559993 155 H 10.225108 1.811938 10.896488 156 H 10.662962 0.926558 9.395304 157 H 9.267814 2.053797 9.393591 158 H 11.899521 7.977574 11.612059 159 H 11.365225 7.081639 13.073069 160 H 10.717286 8.721059 12.724627 ---------------------------------------------------------------------- Energy is -20.831885372 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.258 4.544 Dihedral: 7 39 9 40 -6.096 -5.496 Dihedral: 40 9 31 10 5.973 5.258 Dihedral: 10 31 23 28 -6.018 -5.341 Dihedral: 28 23 12 14 5.563 4.829 Dihedral: 14 12 6 13 -5.966 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658994 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 217 -18979.0142954 -0.0000452 0.000889 0.019186 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.620013Ha -20.4376028Ha 1.44E-02 203.0m 1 Ef -18978.613342Ha -20.4309323Ha 1.12E-02 203.0m 2 Ef -18978.620925Ha -20.4385145Ha 2.49E-03 203.1m 3 Ef -18978.620224Ha -20.4378136Ha 1.24E-03 203.1m 4 Ef -18978.620110Ha -20.4376995Ha 8.45E-04 203.2m 5 Ef -18978.620069Ha -20.4376588Ha 5.74E-04 203.2m 6 Ef -18978.620065Ha -20.4376546Ha 9.08E-05 203.3m 7 Ef -18978.620085Ha -20.4376749Ha 3.75E-05 203.3m 8 Ef -18978.620089Ha -20.4376787Ha 1.86E-05 203.4m 9 Ef -18978.620090Ha -20.4376801Ha 1.04E-05 203.4m 10 Ef -18978.620091Ha -20.4376811Ha 5.68E-06 203.5m 11 Ef -18978.620092Ha -20.4376820Ha 2.54E-06 203.5m 12 Ef -18978.620093Ha -20.4376826Ha 1.10E-06 203.5m 13 Ef -18978.620093Ha -20.4376828Ha 6.49E-07 203.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16881Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11546Ha -3.142eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.726834 21.092926 17.662314 0.000193 0.000271 0.000172 df S 14.382992 22.149622 21.483884 -0.000048 0.000054 0.000373 df Au 15.842907 18.598458 8.765428 0.000273 -0.000042 0.000131 df S 13.393646 19.298987 4.928667 0.000280 0.000406 -0.000318 df Au 18.023066 24.267399 13.245328 -0.000036 0.000155 0.000090 df Au 21.880712 26.620083 16.108217 0.001445 0.003047 -0.000439 df Au 13.680956 25.308472 10.323455 -0.002135 0.002272 0.000029 df Au 14.647691 15.408757 13.194516 -0.000169 -0.000001 -0.000345 df Au 10.727140 17.599759 16.072299 -0.003661 -0.000903 0.000105 df Au 16.017320 11.148783 10.298249 -0.001510 -0.003585 -0.000666 df Au 23.305905 22.487615 13.237410 -0.000277 0.000230 0.000110 df Au 27.356575 20.355712 15.667669 -0.004026 -0.000727 -0.000063 df Au 21.974240 26.881681 10.790633 -0.001518 -0.003773 -0.000342 df Au 27.050726 20.235266 10.328420 0.004003 0.000295 -0.000691 df Au 13.553341 20.929194 13.189966 -0.000014 0.000057 -0.000062 df S 8.560265 15.875030 19.664512 0.000005 0.000118 0.000372 df S 29.502826 19.335920 6.608730 -0.000011 -0.000359 -0.000221 df Au 24.037697 16.948778 13.270413 0.000404 0.000069 -0.000035 df Au 21.842805 19.559398 17.681794 -0.000531 -0.000599 -0.000010 df S 23.910405 21.076228 21.495199 0.000060 0.000643 0.000080 df Au 20.213206 21.677816 8.778438 -0.000063 0.000306 -0.000080 df S 22.134009 23.494918 5.015378 0.000545 -0.000048 -0.000154 df Au 24.118020 12.459377 16.158578 0.002686 -0.002639 -0.000152 df S 21.288830 30.993882 8.830345 0.000352 0.000323 -0.000339 df S 21.379101 29.077670 19.883985 -0.000455 -0.000243 0.000294 df Au 19.825669 13.213277 13.253675 0.000500 0.000128 0.000387 df S 26.466470 11.644070 19.957830 0.000326 -0.000137 -0.000210 df Au 24.322900 12.225494 10.834869 -0.002532 0.003569 0.000101 df S 28.209930 10.856246 8.796954 0.000084 0.000332 0.000435 df S 31.168268 18.791552 17.698175 -0.000363 -0.000145 0.000446 df Au 15.868256 10.819747 15.646085 0.001014 0.003278 0.000305 df S 12.593364 8.257507 17.606427 -0.000229 0.000043 0.000192 df S 13.952400 9.554782 6.588975 -0.000082 0.000172 0.000164 df S 13.337680 27.814419 6.551238 0.000018 -0.000251 -0.000029 df Au 17.953903 15.868047 17.677602 0.000126 -0.000604 0.000617 df S 18.214792 13.330640 21.510405 0.000215 0.000234 0.000229 df Au 20.706029 16.341590 8.806295 -0.000203 -0.000393 0.000026 df S 21.324857 13.847635 5.000914 0.000048 0.000067 -0.000141 df Au 13.426835 25.517226 15.655033 0.002403 -0.002754 -0.000042 df Au 10.447324 17.568810 10.732876 0.003892 0.000473 -0.000369 df S 7.252596 14.916420 8.775277 0.000321 -0.000227 0.000179 df S 12.806284 29.576943 17.755072 -0.000134 0.000045 0.000397 df Au 10.638042 12.100007 18.624509 0.000077 -0.000054 -0.000148 df Au 10.610483 12.244025 7.684072 0.000018 0.000348 -0.000219 df Au 17.097850 29.278031 18.800264 0.000420 -0.000387 -0.000057 df Au 17.339447 29.341954 7.686296 -0.000275 -0.000463 -0.000008 df Au 28.778893 15.240470 18.812664 0.000015 0.000358 0.000068 df Au 28.820677 15.109332 7.736484 -0.000146 -0.000008 -0.000054 df Au 20.783927 9.982339 7.153253 -0.000126 -0.000174 0.000313 df S 20.375359 5.898911 8.902152 0.000025 0.000164 0.000136 df Au 20.939103 6.407280 13.264997 0.000203 0.000092 -0.000074 df Au 19.911908 9.798332 19.391771 0.000394 -0.000484 -0.000087 df S 21.588850 6.062681 17.635178 -0.000029 -0.000111 -0.000168 df Au 25.737477 24.986799 7.167819 -0.000243 0.000053 -0.000009 df S 29.429459 26.702937 9.005787 0.000341 0.000399 -0.000065 df Au 28.696204 26.921304 13.373841 0.000306 0.000263 0.000379 df Au 26.161258 24.308446 19.421726 -0.000191 0.000100 -0.000412 df S 28.589323 27.653645 17.745938 -0.000435 -0.000394 0.000257 df Au 10.323026 21.732920 7.048600 0.000175 -0.000192 0.000050 df S 7.010420 24.184977 8.767981 -0.000039 -0.000068 0.000178 df Au 7.139895 23.467030 13.144808 -0.000049 0.000252 0.000019 df Au 10.512928 22.466073 19.296219 0.000057 -0.000146 -0.000163 df S 6.457966 22.959322 17.494817 -0.000155 0.000325 -0.000231 df Au 18.891759 18.851959 13.221852 -0.000018 -0.000102 -0.000231 df C 6.144508 16.208381 5.739641 -0.000128 0.000073 0.000098 df C 13.011987 6.313406 7.407897 0.000085 -0.000370 0.000086 df C 5.297991 15.470705 18.532332 -0.000126 0.000063 -0.000288 df C 13.580778 6.971678 20.686985 0.000159 -0.000128 -0.000031 df C 5.365056 26.095297 18.494941 0.000190 -0.000618 0.000010 df C 4.078545 22.572186 7.842774 0.000282 0.000441 -0.000069 df C 15.263556 21.633916 3.178981 -0.000460 -0.000248 0.000209 df C 14.176017 19.136262 23.185265 -0.000027 0.000423 -0.000313 df C 11.166220 29.268539 20.807671 -0.000270 -0.000129 -0.000289 df C 22.735067 32.192715 19.154603 -0.000037 -0.000299 -0.000120 df C 22.998770 31.369032 5.825237 0.000148 0.000053 0.000502 df C 11.074975 30.346156 7.297550 -0.000311 0.000305 0.000043 df C 23.221355 20.742581 3.213322 -0.000065 -0.000167 0.000500 df C 29.497800 30.040673 8.071392 -0.000071 -0.000825 0.000161 df C 31.875351 27.078744 18.699800 -0.000578 0.000421 -0.000078 df C 21.389446 22.730799 23.205752 0.000118 -0.000050 -0.000205 df C 31.824171 20.350230 20.736796 0.000208 0.000188 -0.000193 df C 28.440941 8.893331 19.210264 -0.000453 0.000688 0.000261 df C 27.635278 9.329408 5.718075 -0.000063 -0.000316 -0.000860 df C 32.771666 20.075206 7.525007 -0.000302 0.000138 0.000034 df C 18.357743 14.279506 3.259961 -0.000130 -0.000018 0.000138 df C 23.222400 4.164287 7.943145 0.000011 -0.000188 0.000070 df C 19.385502 3.526466 18.518615 0.000028 -0.000090 0.000065 df C 20.906590 14.699292 23.209002 -0.000040 -0.000446 -0.000249 df H 5.763911 14.628925 4.452567 -0.000112 0.000116 -0.000149 df H 7.541783 17.489474 4.905397 -0.000180 0.000251 -0.000191 df H 4.380427 17.234792 6.104088 -0.000234 0.000302 -0.000071 df H 12.035522 6.246421 9.229465 0.000203 -0.000021 -0.000517 df H 14.745421 5.181158 7.489124 -0.000182 0.000240 0.000105 df H 11.774275 5.619651 5.897460 0.000504 0.000130 -0.000053 df H 4.301093 14.284486 19.909265 0.000446 0.000293 0.000130 df H 5.265413 14.589714 16.662374 0.000415 0.000076 0.000342 df H 4.433518 17.352144 18.451098 0.000061 -0.000423 -0.000188 df H 14.150386 5.002273 20.378898 -0.000369 0.000029 0.000051 df H 11.956901 7.018981 21.974829 -0.000100 -0.000068 0.000305 df H 15.159962 8.052291 21.478835 0.000061 0.000033 -0.000073 df H 5.316469 26.125070 20.567712 0.000310 0.000081 0.000351 df H 3.454225 26.369244 17.735848 -0.000217 0.000066 -0.000111 df H 6.621823 27.578282 17.787610 0.000152 0.000484 0.000107 df H 3.995034 20.681550 8.676265 -0.000035 -0.000023 0.000146 df H 4.033479 22.451331 5.773317 0.000115 -0.000296 -0.000188 df H 2.483791 23.712864 8.520835 -0.000388 -0.000064 0.000043 df H 14.080372 22.437953 1.677679 0.000085 0.000120 -0.000199 df H 16.876063 20.632278 2.345899 -0.000121 -0.000194 0.000163 df H 15.954182 23.135078 4.420562 -0.000003 -0.000404 0.000132 df H 16.062509 18.723722 23.941419 0.000402 -0.000002 -0.000041 df H 13.582035 17.593248 21.942594 -0.000093 -0.000095 -0.000185 df H 12.823343 19.359185 24.741754 -0.000098 -0.000101 0.000169 df H 11.406297 27.374536 21.610294 -0.000084 -0.000195 0.000035 df H 9.156618 29.644413 20.472711 0.000021 0.000174 0.000078 df H 11.919008 30.700968 22.103899 -0.000321 0.000203 0.000246 df H 22.053947 32.909280 17.336381 -0.000086 0.000142 -0.000034 df H 24.797410 31.972824 19.102058 0.000327 0.000393 -0.000080 df H 22.189769 33.482972 20.684460 -0.000030 -0.000224 0.000345 df H 21.769094 32.357600 4.480705 -0.000169 0.000065 -0.000085 df H 23.586208 29.541410 5.046373 0.000332 0.000207 -0.000276 df H 24.669968 32.534717 6.208886 0.000132 -0.000002 -0.000025 df H 9.189457 29.487742 7.359618 0.000020 0.000334 0.000275 df H 11.177394 31.739594 5.764537 0.000176 -0.000356 -0.000471 df H 11.509834 31.236532 9.113046 -0.000036 -0.000131 -0.000153 df H 24.499479 21.410287 1.723568 -0.000056 0.000446 -0.000254 df H 21.541769 19.874540 2.361031 -0.000270 0.000237 0.000084 df H 24.181137 19.352760 4.408249 0.000049 -0.000333 -0.000175 df H 29.527657 30.122941 5.999346 -0.000061 -0.000123 -0.000384 df H 31.239862 30.871577 8.836217 0.000600 0.000080 0.000276 df H 27.850720 31.055455 8.806711 -0.000552 0.000653 0.000118 df H 33.032969 28.630170 17.953667 0.000437 0.000019 -0.000002 df H 32.551009 25.272980 17.952167 0.000147 -0.000128 0.000186 df H 31.956291 27.076159 20.771138 0.000311 0.000120 -0.000007 df H 20.131527 21.289977 24.007106 -0.000273 -0.000080 0.000007 df H 20.299790 23.973901 21.963814 -0.000184 0.000196 -0.000027 df H 22.259461 23.832782 24.730100 -0.000134 -0.000177 -0.000073 df H 33.211223 21.848485 20.386257 -0.000133 -0.000264 0.000329 df H 32.643795 18.949693 22.024887 -0.000034 0.000162 -0.000105 df H 30.105942 21.164643 21.557005 0.000309 0.000068 -0.000129 df H 29.293790 9.064899 17.333133 -0.000243 0.000002 0.000137 df H 27.209638 7.226031 19.279562 0.000025 -0.000003 0.000142 df H 29.917642 8.753101 20.658320 -0.000171 0.000127 -0.000082 df H 27.600582 7.281402 6.033023 0.000038 0.000089 -0.000180 df H 29.211254 9.806899 4.458229 0.000183 0.000199 0.000157 df H 25.838132 9.943906 4.894524 -0.000269 -0.000240 0.000144 df H 32.962260 22.141149 7.521462 0.000196 0.000253 0.000137 df H 34.030517 19.231837 6.108791 -0.000121 -0.000140 -0.000257 df H 33.206065 19.327307 9.404453 -0.000183 -0.000110 -0.000076 df H 18.314711 12.899565 1.714390 0.000115 -0.000109 0.000306 df H 18.372857 16.206055 2.496398 0.000338 0.000158 0.000480 df H 16.706622 14.031843 4.480011 -0.000225 0.000012 -0.000025 df H 23.233164 4.059482 5.874200 -0.000246 -0.000122 0.000538 df H 23.104706 2.256325 8.743983 0.000380 0.000299 -0.000221 df H 24.931305 5.106411 8.625021 -0.000178 -0.000291 -0.000279 df H 19.305071 3.427861 20.587430 -0.000241 -0.000194 -0.000099 df H 20.136141 1.751138 17.753569 -0.000058 0.000181 0.000006 df H 17.501193 3.884072 17.744180 -0.000008 -0.000142 0.000155 df H 22.495793 15.079240 21.942168 0.000019 0.000264 -0.000123 df H 21.485428 13.384255 24.703535 0.000004 0.000038 0.000169 df H 20.260864 16.481779 24.046871 -0.000110 -0.000115 -0.000290 df binding energy -20.8319340Ha -566.86601eV -13072.497kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7127451Ha Electrostatic = -0.3793430Ha Exchange-correlation = 7.3484830Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3942512Ha ===================== Total DFT-D energy = -18979.0143440Ha Total Energy Binding E Time Iter Ef -18979.014344Ha -20.8319340Ha 203.8m 15 Df binding energy extrapolated to T=0K -20.8319340 Ha -566.86601 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 218 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.851460 11.161896 9.346494 2 S 7.611152 11.721075 11.368782 3 Au 8.383705 9.841880 4.638465 4 S 7.087612 10.212584 2.608138 5 Au 9.537396 12.841755 7.009126 6 Au 11.578774 14.086741 8.524102 7 Au 7.239650 13.392666 5.462937 8 Au 7.751224 8.153963 6.982237 9 Au 5.676558 9.313391 8.505094 10 Au 8.476001 5.899682 5.449598 11 Au 12.332954 11.899933 7.004936 12 Au 14.476476 10.771779 8.290973 13 Au 11.628267 14.225173 5.710157 14 Au 14.314628 10.708042 5.465564 15 Au 7.172119 11.075252 6.979830 16 S 4.529897 8.400704 10.406012 17 S 15.612223 10.232128 3.497189 18 Au 12.720201 8.968907 7.022400 19 Au 11.558715 10.350388 9.356802 20 S 12.652842 11.153060 11.374770 21 Au 10.696368 11.471406 4.645349 22 S 11.712813 12.432975 2.654024 23 Au 12.762707 6.593219 8.550751 24 S 11.265564 16.401256 4.672817 25 S 11.313333 15.387240 10.522152 26 Au 10.491292 6.992165 7.013543 27 S 14.005453 6.161776 10.561229 28 Au 12.871124 6.469453 5.733566 29 S 14.928052 5.744878 4.655148 30 S 16.493537 9.944061 9.365471 31 Au 8.397120 5.725564 8.279552 32 S 6.664121 4.369685 9.316920 33 S 7.383292 5.056173 3.486735 34 S 7.057996 14.718757 3.466766 35 Au 9.500796 8.397009 9.354584 36 S 9.638853 7.054271 11.382816 37 Au 10.957159 8.647597 4.660090 38 S 11.284628 7.327853 2.646370 39 Au 7.105175 13.503134 8.284287 40 Au 5.528486 9.297014 5.679593 41 S 3.837908 7.893430 4.643677 42 S 6.776794 15.651444 9.395579 43 Au 5.629409 6.403048 9.855666 44 Au 5.614826 6.479259 4.066236 45 Au 9.047793 15.493267 9.948672 46 Au 9.175640 15.527093 4.067413 47 Au 15.229134 8.064909 9.955233 48 Au 15.251246 7.995514 4.093971 49 Au 10.998380 5.282426 3.785339 50 S 10.782176 3.121569 4.710816 51 Au 11.080496 3.390587 7.019534 52 Au 10.536928 5.185054 10.261683 53 S 11.424328 3.208233 9.332135 54 Au 13.619687 13.222444 3.793046 55 S 15.573399 14.130586 4.765657 56 Au 15.185377 14.246140 7.077132 57 Au 13.843941 12.863476 10.277535 58 S 15.128818 14.633679 9.390746 59 Au 5.462710 11.500566 3.729958 60 S 3.709755 12.798138 4.639816 61 Au 3.778270 12.418218 6.955933 62 Au 5.563202 11.888534 10.211119 63 S 3.417409 12.149550 9.257858 64 Au 9.997088 9.976027 6.996703 65 C 3.251534 8.577106 3.037287 66 C 6.885647 3.340911 3.920091 67 C 2.803576 8.186744 9.806888 68 C 7.186638 3.689253 10.947081 69 C 2.839066 13.809037 9.787101 70 C 2.158273 11.944687 4.150217 71 C 8.077126 11.448175 1.682244 72 C 7.501625 10.126474 12.269114 73 C 5.908909 15.488244 11.010945 74 C 12.030879 17.035651 10.136179 75 C 12.170425 16.599777 3.082583 76 C 5.860625 16.058494 3.861697 77 C 12.288212 10.976501 1.700417 78 C 15.609563 15.896840 4.271197 79 C 16.867709 14.329454 9.895508 80 C 11.318808 12.028621 12.279955 81 C 16.840626 10.768878 10.973440 82 C 15.050298 4.706148 10.165634 83 C 14.623960 4.936910 3.025875 84 C 17.342019 10.623341 3.982062 85 C 9.714499 7.556389 1.725097 86 C 12.288765 2.203646 4.203332 87 C 10.258366 1.866126 9.799629 88 C 11.063291 7.778531 12.281675 89 H 3.050130 7.741294 2.356197 90 H 3.990940 9.255031 2.595824 91 H 2.318022 9.120259 3.230144 92 H 6.368924 3.305464 4.884023 93 H 7.802941 2.741751 3.963074 94 H 6.230678 2.973791 3.120801 95 H 2.276041 7.559025 10.535529 96 H 2.786337 7.720544 8.817349 97 H 2.346117 9.182359 9.763901 98 H 7.488062 2.647089 10.784049 99 H 6.327320 3.714285 11.628579 100 H 8.022306 4.261089 11.366110 101 H 2.813354 13.824792 10.883964 102 H 1.827897 13.954003 9.385407 103 H 3.504118 14.593798 9.412798 104 H 2.114081 10.944205 4.591282 105 H 2.134425 11.880733 3.055108 106 H 1.314366 12.548307 4.509032 107 H 7.451012 11.873654 0.887789 108 H 8.930428 10.918131 1.241396 109 H 8.442590 12.242556 2.339261 110 H 8.499914 9.908167 12.669253 111 H 7.187303 9.309946 11.611521 112 H 6.785821 10.244440 13.092772 113 H 6.035952 14.485981 11.435675 114 H 4.845474 15.687148 10.833692 115 H 6.307267 16.246252 11.696880 116 H 11.670446 17.414841 9.174018 117 H 13.122224 16.919290 10.108374 118 H 11.742320 17.718426 10.945745 119 H 11.519709 17.122905 2.371087 120 H 12.481284 15.632641 2.670425 121 H 13.054785 17.216631 3.285601 122 H 4.862851 15.604241 3.894542 123 H 5.914822 16.795870 3.050462 124 H 6.090742 16.529661 4.822417 125 H 12.964566 11.329836 0.912073 126 H 11.399413 10.517153 1.249404 127 H 12.796107 10.241040 2.332745 128 H 15.625363 15.940374 3.174717 129 H 16.531423 16.336535 4.675925 130 H 14.737967 16.433839 4.660311 131 H 17.480295 15.150434 9.500672 132 H 17.225252 13.373885 9.499878 133 H 16.910541 14.328087 10.991613 134 H 10.653145 11.266170 12.704013 135 H 10.742186 12.686442 11.622750 136 H 11.779199 12.611765 13.086605 137 H 17.574623 11.561720 10.787943 138 H 17.274353 10.027746 11.655068 139 H 15.931378 11.199847 11.407476 140 H 15.501606 4.796938 9.172299 141 H 14.398720 3.823851 10.202305 142 H 15.831734 4.631942 10.931912 143 H 14.605599 3.853152 3.192538 144 H 15.457930 5.189587 2.359193 145 H 13.672951 5.262088 2.590071 146 H 17.442877 11.716592 3.980187 147 H 18.008174 10.177050 3.232633 148 H 17.571893 10.227570 4.976622 149 H 9.691728 6.826156 0.907216 150 H 9.722497 8.575875 1.321037 151 H 8.840763 7.425331 2.370720 152 H 12.294461 2.148185 3.108493 153 H 12.226484 1.193996 4.627116 154 H 13.193078 2.702196 4.564165 155 H 10.215804 1.813946 10.894399 156 H 10.655587 0.926663 9.394784 157 H 9.261232 2.055362 9.389816 158 H 11.904261 7.979590 11.611295 159 H 11.369599 7.082643 13.072548 160 H 10.721587 8.721782 12.725056 ---------------------------------------------------------------------- Energy is -20.831933993 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.237 4.544 Dihedral: 7 39 9 40 -6.039 -5.496 Dihedral: 40 9 31 10 5.989 5.258 Dihedral: 10 31 23 28 -6.038 -5.341 Dihedral: 28 23 12 14 5.535 4.829 Dihedral: 14 12 6 13 -5.931 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658994 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 218 -18979.0143440 -0.0000486 0.000860 0.011183 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.620024Ha -20.4376137Ha 1.44E-02 203.9m 1 Ef -18978.613426Ha -20.4310163Ha 1.12E-02 204.0m 2 Ef -18978.620977Ha -20.4385666Ha 2.49E-03 204.0m 3 Ef -18978.620273Ha -20.4378633Ha 1.22E-03 204.1m 4 Ef -18978.620164Ha -20.4377536Ha 8.32E-04 204.1m 5 Ef -18978.620126Ha -20.4377163Ha 5.72E-04 204.2m 6 Ef -18978.620125Ha -20.4377151Ha 9.09E-05 204.2m 7 Ef -18978.620146Ha -20.4377360Ha 3.75E-05 204.3m 8 Ef -18978.620150Ha -20.4377399Ha 1.86E-05 204.3m 9 Ef -18978.620151Ha -20.4377413Ha 1.04E-05 204.4m 10 Ef -18978.620152Ha -20.4377424Ha 5.65E-06 204.4m 11 Ef -18978.620153Ha -20.4377433Ha 2.54E-06 204.4m 12 Ef -18978.620154Ha -20.4377439Ha 1.10E-06 204.5m 13 Ef -18978.620154Ha -20.4377440Ha 6.53E-07 204.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16882Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11536Ha -3.139eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.726545 21.093726 17.664000 0.000231 0.000209 0.000237 df S 14.384010 22.153090 21.485169 0.000083 0.000309 0.000272 df Au 15.843828 18.599008 8.768140 0.000428 -0.000048 0.000363 df S 13.393722 19.298987 4.927720 0.000271 0.000444 -0.000586 df Au 18.024502 24.267955 13.246422 -0.000114 0.000218 0.000031 df Au 21.881725 26.620077 16.112215 0.001423 0.003301 0.000023 df Au 13.684801 25.305948 10.324051 -0.002010 0.002255 0.000044 df Au 14.647124 15.404912 13.195201 -0.000245 -0.000172 -0.000404 df Au 10.726762 17.598125 16.071389 -0.003754 -0.001017 0.000324 df Au 16.018731 11.148796 10.299881 -0.001461 -0.003473 -0.000489 df Au 23.310815 22.489288 13.242069 -0.000036 0.000152 0.000203 df Au 27.356580 20.352255 15.671783 -0.004084 -0.000714 -0.000079 df Au 21.974414 26.878857 10.790017 -0.001556 -0.003847 -0.000428 df Au 27.051557 20.232304 10.333552 0.003953 0.000223 -0.000529 df Au 13.552813 20.927349 13.191551 -0.000086 0.000031 -0.000032 df S 8.560215 15.877035 19.660622 0.000274 0.000210 0.000125 df S 29.500892 19.334425 6.612611 0.000110 -0.000065 -0.000261 df Au 24.034769 16.951122 13.269523 0.000462 0.000351 -0.000072 df Au 21.841297 19.562036 17.683316 -0.000600 -0.000547 0.000035 df S 23.911137 21.074142 21.496948 -0.000326 0.000806 0.000260 df Au 20.214176 21.677464 8.782773 -0.000134 0.000295 -0.000005 df S 22.133460 23.493449 5.018062 0.000435 -0.000066 -0.000079 df Au 24.119725 12.461543 16.158561 0.002816 -0.002677 0.000110 df S 21.288207 30.992364 8.830660 0.000011 0.000206 -0.000255 df S 21.375880 29.077364 19.881355 -0.000601 -0.000735 0.000055 df Au 19.823993 13.212576 13.253785 0.000196 0.000057 0.000366 df S 26.466389 11.639714 19.956095 0.000332 -0.000598 -0.000269 df Au 24.323646 12.226377 10.831905 -0.002343 0.003432 -0.000153 df S 28.210753 10.853073 8.797489 0.000105 0.000517 0.000332 df S 31.171458 18.789501 17.695286 -0.000355 -0.000252 -0.000089 df Au 15.866232 10.818248 15.647260 0.000902 0.003216 0.000346 df S 12.590748 8.258352 17.605755 -0.000174 0.000086 0.000325 df S 13.952390 9.554364 6.591293 0.000000 0.000205 0.000010 df S 13.337437 27.814908 6.554372 0.000016 -0.000392 -0.000031 df Au 17.954292 15.871263 17.678227 0.000116 -0.000460 0.000607 df S 18.214520 13.333936 21.511344 0.000032 0.000048 0.000091 df Au 20.705415 16.341601 8.801462 -0.000225 -0.000367 -0.000225 df S 21.323390 13.848790 4.996908 -0.000288 0.000097 -0.000301 df Au 13.429185 25.515352 15.655840 0.002465 -0.002679 -0.000029 df Au 10.452502 17.564197 10.730242 0.004120 0.000472 -0.000274 df S 7.249590 14.914381 8.774451 0.000028 -0.000381 -0.000138 df S 12.804911 29.575217 17.750691 -0.000003 -0.000060 0.000292 df Au 10.637043 12.102269 18.620969 0.000061 0.000037 -0.000190 df Au 10.611313 12.245067 7.688233 -0.000009 0.000424 -0.000131 df Au 17.097286 29.279976 18.791262 0.000460 -0.000370 -0.000136 df Au 17.339055 29.342167 7.692708 -0.000070 -0.000358 0.000171 df Au 28.777584 15.239950 18.809522 0.000041 0.000491 0.000033 df Au 28.821169 15.104816 7.740809 -0.000218 -0.000452 0.000084 df Au 20.784219 9.984200 7.150117 -0.000169 -0.000232 0.000349 df S 20.376781 5.901941 8.898032 0.000100 0.000375 -0.000069 df Au 20.935800 6.409194 13.262068 0.000135 0.000010 -0.000110 df Au 19.910222 9.802469 19.392147 0.000360 -0.000442 -0.000053 df S 21.587186 6.068158 17.633328 -0.000119 -0.000257 0.000065 df Au 25.738762 24.986292 7.168560 -0.000124 0.000061 0.000026 df S 29.429544 26.703043 9.006723 0.000248 0.000289 0.000098 df Au 28.695016 26.921236 13.373194 0.000359 0.000243 0.000237 df Au 26.159923 24.307315 19.422862 -0.000277 0.000053 -0.000358 df S 28.587818 27.653345 17.745865 -0.000290 -0.000301 0.000279 df Au 10.322403 21.733094 7.047993 0.000052 -0.000043 0.000064 df S 7.010588 24.183372 8.768644 0.000142 -0.000162 0.000261 df Au 7.137656 23.464073 13.144977 -0.000127 0.000269 0.000107 df Au 10.512480 22.467638 19.296897 -0.000096 -0.000120 -0.000201 df S 6.458249 22.956051 17.494082 -0.000060 0.000272 -0.000393 df Au 18.891529 18.851890 13.222022 0.000007 -0.000100 -0.000290 df C 6.146721 16.204436 5.738074 -0.000029 -0.000045 0.000487 df C 13.008498 6.314554 7.415020 0.000023 -0.000414 0.000207 df C 5.297063 15.471076 18.530077 -0.000117 -0.000042 -0.000376 df C 13.578198 6.974773 20.686383 0.000142 -0.000305 0.000173 df C 5.362089 26.091702 18.492142 0.000179 -0.000883 0.000041 df C 4.077749 22.571871 7.841233 0.000061 0.000463 -0.000186 df C 15.262977 21.633603 3.177433 -0.000437 -0.000292 0.000173 df C 14.175305 19.137904 23.188037 -0.000018 -0.000164 0.000006 df C 11.171110 29.270123 20.808237 -0.000555 -0.000039 0.000050 df C 22.735852 32.192161 19.150620 -0.000100 -0.000196 -0.000155 df C 22.993507 31.370895 5.820837 0.000444 0.000431 0.000065 df C 11.075137 30.346634 7.302197 -0.000099 0.000180 0.000042 df C 23.222916 20.743280 3.212879 -0.000068 -0.000238 0.000246 df C 29.499061 30.041982 8.072446 0.000042 -0.000555 -0.000057 df C 31.873518 27.075896 18.697180 -0.000457 0.000503 -0.000037 df C 21.394955 22.726915 23.209867 0.000611 -0.000413 -0.000510 df C 31.825197 20.345945 20.739232 0.000332 0.000361 0.000341 df C 28.442967 8.893743 19.205097 -0.000622 0.000973 0.000246 df C 27.637036 9.329102 5.717760 0.000019 -0.000301 -0.000735 df C 32.768151 20.076108 7.528702 -0.000360 0.000054 0.000008 df C 18.359085 14.280085 3.256286 0.000415 -0.000040 0.000468 df C 23.224592 4.166128 7.943231 -0.000019 -0.000386 0.000117 df C 19.388433 3.530792 18.516306 0.000495 0.000370 -0.000072 df C 20.907170 14.701309 23.214030 0.000324 -0.000225 -0.000070 df H 5.764680 14.622341 4.454077 -0.000050 -0.000048 -0.000153 df H 7.544963 17.482692 4.899241 -0.000113 0.000425 -0.000400 df H 4.383902 17.234767 6.100058 -0.000302 0.000407 -0.000027 df H 12.036655 6.248841 9.239039 0.000187 -0.000090 -0.000539 df H 14.740553 5.179889 7.491511 -0.000178 0.000269 0.000099 df H 11.765465 5.622982 5.908133 0.000516 0.000172 -0.000046 df H 4.301823 14.279860 19.904096 0.000389 0.000229 0.000117 df H 5.264313 14.595547 16.658065 0.000393 0.000170 0.000476 df H 4.430463 17.351806 18.453914 0.000046 -0.000393 -0.000218 df H 14.153493 5.007935 20.379333 -0.000398 0.000374 0.000106 df H 11.953479 7.019582 21.971784 0.000096 -0.000032 0.000064 df H 15.154149 8.058822 21.477711 -0.000127 -0.000127 -0.000260 df H 5.309117 26.124278 20.565327 0.000238 0.000146 0.000539 df H 3.452345 26.364773 17.729159 -0.000282 0.000103 -0.000160 df H 6.618978 27.575565 17.784608 0.000260 0.000650 -0.000035 df H 3.998431 20.680042 8.671723 0.000042 0.000083 0.000192 df H 4.030039 22.455807 5.771652 0.000076 -0.000278 -0.000189 df H 2.483069 23.708801 8.524682 -0.000314 -0.000176 0.000034 df H 14.077012 22.436042 1.677124 -0.000079 0.000119 -0.000206 df H 16.875285 20.630875 2.344340 -0.000029 -0.000336 0.000143 df H 15.952924 23.135925 4.418774 0.000004 -0.000279 0.000258 df H 16.061195 18.726322 23.944701 0.000287 0.000082 -0.000114 df H 13.580974 17.597069 21.943910 -0.000072 0.000096 -0.000116 df H 12.821177 19.363543 24.742040 -0.000022 -0.000044 -0.000015 df H 11.415810 27.378331 21.613974 -0.000055 -0.000115 0.000017 df H 9.161498 29.644057 20.476448 0.000309 0.000172 0.000094 df H 11.926734 30.705526 22.098101 -0.000369 0.000023 0.000025 df H 22.063356 32.904482 17.327400 -0.000004 0.000141 -0.000131 df H 24.798498 31.971437 19.106430 0.000377 0.000427 -0.000125 df H 22.185249 33.486247 20.675702 -0.000014 -0.000129 0.000443 df H 21.758513 32.357750 4.480810 -0.000192 -0.000120 0.000034 df H 23.579615 29.543925 5.040143 0.000304 0.000298 -0.000268 df H 24.664691 32.535526 6.203851 0.000005 -0.000205 0.000020 df H 9.188259 29.490314 7.357825 -0.000063 0.000364 0.000305 df H 11.180745 31.746319 5.774370 0.000086 -0.000174 -0.000540 df H 11.504599 31.231980 9.121592 -0.000110 -0.000090 -0.000143 df H 24.503154 21.412975 1.726401 -0.000102 0.000397 -0.000139 df H 21.545052 19.875425 2.357908 -0.000160 0.000255 0.000133 df H 24.181610 19.353114 4.407965 0.000021 -0.000263 -0.000193 df H 29.529123 30.124471 6.000823 0.000022 -0.000153 -0.000271 df H 31.241536 30.870678 8.837241 0.000443 -0.000009 0.000211 df H 27.853095 31.056317 8.810963 -0.000527 0.000624 0.000251 df H 33.029909 28.627172 17.950832 0.000229 -0.000114 0.000088 df H 32.546858 25.270070 17.947874 0.000087 -0.000122 0.000172 df H 31.956079 27.073106 20.767983 0.000298 0.000156 -0.000173 df H 20.139997 21.285426 24.016174 -0.000314 -0.000248 0.000092 df H 20.301372 23.969201 21.969467 -0.000218 0.000367 -0.000124 df H 22.265179 23.832831 24.732019 -0.000139 -0.000023 0.000031 df H 33.206842 21.848889 20.388340 -0.000192 -0.000287 0.000266 df H 32.649820 18.944252 22.022741 -0.000037 0.000123 -0.000146 df H 30.104525 21.154015 21.560649 0.000271 0.000131 -0.000154 df H 29.300233 9.070362 17.330207 -0.000204 0.000027 0.000078 df H 27.212769 7.225101 19.268379 -0.000031 -0.000054 0.000170 df H 29.916497 8.750745 20.656461 -0.000150 0.000133 0.000012 df H 27.590504 7.281318 6.031774 -0.000084 0.000137 -0.000210 df H 29.218977 9.799295 4.462402 0.000255 0.000230 0.000154 df H 25.844408 9.950069 4.888927 -0.000317 -0.000319 0.000124 df H 32.957418 22.141834 7.519530 0.000149 0.000139 0.000165 df H 34.028904 19.229682 6.116751 -0.000190 -0.000092 -0.000080 df H 33.202640 19.334756 9.410099 -0.000158 -0.000025 -0.000253 df H 18.315079 12.897714 1.712096 0.000082 -0.000238 0.000215 df H 18.375376 16.205803 2.488689 0.000378 0.000371 0.000369 df H 16.705403 14.034071 4.474548 -0.000444 -0.000087 0.000053 df H 23.239035 4.067614 5.874161 -0.000325 -0.000037 0.000572 df H 23.103393 2.256189 8.738585 0.000428 0.000296 -0.000233 df H 24.932631 5.105695 8.631348 -0.000130 -0.000228 -0.000260 df H 19.303643 3.435049 20.585501 -0.000289 -0.000183 0.000008 df H 20.144285 1.754434 17.756846 -0.000011 -0.000019 -0.000075 df H 17.502860 3.880573 17.738870 -0.000322 -0.000192 0.000108 df H 22.498935 15.079873 21.949886 0.000079 0.000271 -0.000157 df H 21.479452 13.384419 24.709157 -0.000128 0.000079 0.000130 df H 20.259955 16.482742 24.052383 -0.000141 -0.000226 -0.000254 df binding energy -20.8319786Ha -566.86722eV -13072.525kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7044495Ha Electrostatic = -0.3882222Ha Exchange-correlation = 7.3490053Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3942345Ha ===================== Total DFT-D energy = -18979.0143886Ha Total Energy Binding E Time Iter Ef -18979.014389Ha -20.8319786Ha 204.8m 15 Df binding energy extrapolated to T=0K -20.8319786 Ha -566.86722 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 219 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.851306 11.162319 9.347386 2 S 7.611690 11.722910 11.369462 3 Au 8.384193 9.842171 4.639900 4 S 7.087653 10.212584 2.607637 5 Au 9.538156 12.842049 7.009705 6 Au 11.579310 14.086738 8.526217 7 Au 7.241685 13.391331 5.463252 8 Au 7.750924 8.151928 6.982600 9 Au 5.676358 9.312527 8.504613 10 Au 8.476747 5.899689 5.450462 11 Au 12.335552 11.900819 7.007401 12 Au 14.476479 10.769950 8.293150 13 Au 11.628359 14.223679 5.709831 14 Au 14.315067 10.706474 5.468280 15 Au 7.171840 11.074276 6.980668 16 S 4.529871 8.401765 10.403953 17 S 15.611200 10.231337 3.499243 18 Au 12.718652 8.970148 7.021929 19 Au 11.557916 10.351784 9.357608 20 S 12.653229 11.151956 11.375695 21 Au 10.696881 11.471220 4.647644 22 S 11.712522 12.432198 2.655444 23 Au 12.763609 6.594365 8.550742 24 S 11.265234 16.400453 4.672984 25 S 11.311629 15.387078 10.520760 26 Au 10.490405 6.991794 7.013601 27 S 14.005410 6.159472 10.560311 28 Au 12.871519 6.469920 5.731997 29 S 14.928487 5.743199 4.655431 30 S 16.495225 9.942976 9.363942 31 Au 8.396048 5.724770 8.280173 32 S 6.662737 4.370132 9.316564 33 S 7.383287 5.055952 3.487962 34 S 7.057868 14.719016 3.468425 35 Au 9.501002 8.398711 9.354915 36 S 9.638709 7.056015 11.383313 37 Au 10.956834 8.647603 4.657533 38 S 11.283852 7.328464 2.644250 39 Au 7.106419 13.502143 8.284714 40 Au 5.531226 9.294573 5.678200 41 S 3.836318 7.892351 4.643240 42 S 6.776067 15.650531 9.393261 43 Au 5.628881 6.404245 9.853793 44 Au 5.615265 6.479810 4.068437 45 Au 9.047494 15.494296 9.943908 46 Au 9.175433 15.527206 4.070806 47 Au 15.228442 8.064634 9.953570 48 Au 15.251506 7.993125 4.096260 49 Au 10.998535 5.283411 3.783679 50 S 10.782928 3.123173 4.708636 51 Au 11.078748 3.391599 7.017984 52 Au 10.536036 5.187243 10.261882 53 S 11.423447 3.211131 9.331155 54 Au 13.620366 13.222176 3.793438 55 S 15.573444 14.130642 4.766152 56 Au 15.184748 14.246105 7.076790 57 Au 13.843235 12.862877 10.278136 58 S 15.128022 14.633520 9.390707 59 Au 5.462380 11.500658 3.729637 60 S 3.709843 12.797289 4.640167 61 Au 3.777085 12.416653 6.956022 62 Au 5.562965 11.889362 10.211478 63 S 3.417558 12.147819 9.257470 64 Au 9.996967 9.975991 6.996793 65 C 3.252704 8.575018 3.036458 66 C 6.883801 3.341518 3.923860 67 C 2.803085 8.186941 9.805694 68 C 7.185273 3.690891 10.946762 69 C 2.837495 13.807134 9.785620 70 C 2.157852 11.944520 4.149402 71 C 8.076820 11.448010 1.681425 72 C 7.501248 10.127343 12.270581 73 C 5.911497 15.489082 11.011245 74 C 12.031295 17.035358 10.134071 75 C 12.167640 16.600763 3.080254 76 C 5.860710 16.058747 3.864156 77 C 12.289038 10.976871 1.700182 78 C 15.610231 15.897532 4.271754 79 C 16.866739 14.327947 9.894122 80 C 11.321722 12.026565 12.282133 81 C 16.841169 10.766611 10.974729 82 C 15.051370 4.706366 10.162900 83 C 14.624890 4.936748 3.025708 84 C 17.340159 10.623819 3.984018 85 C 9.715210 7.556695 1.723152 86 C 12.289925 2.204620 4.203377 87 C 10.259917 1.868415 9.798407 88 C 11.063598 7.779598 12.284336 89 H 3.050537 7.737810 2.356996 90 H 3.992622 9.251442 2.592567 91 H 2.319861 9.120246 3.228012 92 H 6.369523 3.306744 4.889089 93 H 7.800365 2.741079 3.964337 94 H 6.226016 2.975554 3.126449 95 H 2.276427 7.556577 10.532794 96 H 2.785754 7.723631 8.815068 97 H 2.344500 9.182180 9.765391 98 H 7.489706 2.650085 10.784279 99 H 6.325509 3.714603 11.626967 100 H 8.019231 4.264545 11.365515 101 H 2.809464 13.824373 10.882703 102 H 1.826903 13.951637 9.381867 103 H 3.502612 14.592360 9.411209 104 H 2.115879 10.943407 4.588878 105 H 2.132605 11.883101 3.054227 106 H 1.313983 12.546157 4.511067 107 H 7.449234 11.872642 0.887496 108 H 8.930016 10.917389 1.240571 109 H 8.441924 12.243004 2.338315 110 H 8.499219 9.909543 12.670990 111 H 7.186742 9.311968 11.612217 112 H 6.784675 10.246746 13.092924 113 H 6.040987 14.487989 11.437623 114 H 4.848056 15.686960 10.835669 115 H 6.311356 16.248665 11.693812 116 H 11.675425 17.412302 9.169265 117 H 13.122800 16.918556 10.110688 118 H 11.739928 17.720159 10.941111 119 H 11.514109 17.122984 2.371143 120 H 12.477795 15.633972 2.667129 121 H 13.051992 17.217059 3.282936 122 H 4.862217 15.605602 3.893593 123 H 5.916596 16.799428 3.055665 124 H 6.087971 16.527252 4.826939 125 H 12.966511 11.331258 0.913572 126 H 11.401151 10.517622 1.247751 127 H 12.796357 10.241227 2.332595 128 H 15.626139 15.941184 3.175499 129 H 16.532309 16.336059 4.676466 130 H 14.739223 16.434295 4.662561 131 H 17.478675 15.148847 9.499171 132 H 17.223055 13.372345 9.497606 133 H 16.910429 14.326471 10.989943 134 H 10.657628 11.263762 12.708812 135 H 10.743023 12.683955 11.625741 136 H 11.782225 12.611791 13.087621 137 H 17.572304 11.561934 10.789045 138 H 17.277541 10.024866 11.653933 139 H 15.930628 11.194223 11.409404 140 H 15.505015 4.799829 9.170751 141 H 14.400377 3.823359 10.196387 142 H 15.831129 4.630695 10.930928 143 H 14.600266 3.853108 3.191877 144 H 15.462017 5.185564 2.361402 145 H 13.676272 5.265350 2.587109 146 H 17.440315 11.716954 3.979164 147 H 18.007321 10.175910 3.236845 148 H 17.570081 10.231512 4.979610 149 H 9.691922 6.825176 0.906002 150 H 9.723830 8.575741 1.316957 151 H 8.840119 7.426510 2.367829 152 H 12.297568 2.152489 3.108472 153 H 12.225789 1.193924 4.624260 154 H 13.193780 2.701817 4.567513 155 H 10.215048 1.817750 10.893378 156 H 10.659896 0.928407 9.396518 157 H 9.262115 2.053511 9.387006 158 H 11.905924 7.979925 11.615379 159 H 11.366436 7.082730 13.075523 160 H 10.721106 8.722291 12.727973 ---------------------------------------------------------------------- Energy is -20.831978569 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.215 4.544 Dihedral: 7 39 9 40 -5.988 -5.496 Dihedral: 40 9 31 10 5.999 5.258 Dihedral: 10 31 23 28 -6.056 -5.341 Dihedral: 28 23 12 14 5.524 4.829 Dihedral: 14 12 6 13 -5.893 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658994 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 219 -18979.0143886 -0.0000446 0.000973 0.015919 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.620151Ha -20.4377410Ha 1.44E-02 204.9m 1 Ef -18978.613479Ha -20.4310694Ha 1.12E-02 204.9m 2 Ef -18978.621031Ha -20.4386212Ha 2.48E-03 205.0m 3 Ef -18978.620346Ha -20.4379361Ha 1.23E-03 205.0m 4 Ef -18978.620235Ha -20.4378253Ha 8.39E-04 205.1m 5 Ef -18978.620197Ha -20.4377874Ha 5.79E-04 205.1m 6 Ef -18978.620194Ha -20.4377841Ha 9.09E-05 205.2m 7 Ef -18978.620215Ha -20.4378046Ha 3.74E-05 205.2m 8 Ef -18978.620218Ha -20.4378084Ha 1.86E-05 205.2m 9 Ef -18978.620220Ha -20.4378097Ha 1.04E-05 205.3m 10 Ef -18978.620221Ha -20.4378109Ha 4.99E-06 205.3m 11 Ef -18978.620222Ha -20.4378118Ha 2.38E-06 205.4m 12 Ef -18978.620222Ha -20.4378124Ha 1.02E-06 205.4m 13 Ef -18978.620223Ha -20.4378125Ha 6.08E-07 205.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16884Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11530Ha -3.138eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.725491 21.092500 17.664895 0.000268 0.000113 0.000266 df S 14.384488 22.152781 21.486022 0.000184 0.000578 0.000112 df Au 15.843510 18.598973 8.771125 0.000505 -0.000074 0.000568 df S 13.394529 19.299863 4.927159 0.000113 0.000253 -0.000634 df Au 18.025859 24.267070 13.247042 -0.000154 0.000218 -0.000038 df Au 21.883234 26.620048 16.114228 0.001394 0.003530 0.000450 df Au 13.688379 25.303361 10.324760 -0.001880 0.002217 0.000054 df Au 14.646609 15.401409 13.195865 -0.000247 -0.000321 -0.000424 df Au 10.726527 17.596438 16.070166 -0.003785 -0.001095 0.000461 df Au 16.020413 11.148041 10.302483 -0.001371 -0.003331 -0.000269 df Au 23.315208 22.489797 13.245040 0.000183 0.000008 0.000229 df Au 27.357497 20.349658 15.676092 -0.004080 -0.000667 -0.000084 df Au 21.973853 26.875946 10.787724 -0.001590 -0.003865 -0.000523 df Au 27.051503 20.229642 10.338235 0.003825 0.000185 -0.000321 df Au 13.551559 20.925558 13.193375 -0.000151 -0.000043 0.000024 df S 8.555959 15.880421 19.656219 0.000553 0.000310 -0.000016 df S 29.501794 19.335828 6.616241 0.000063 0.000173 -0.000402 df Au 24.031391 16.952827 13.268622 0.000431 0.000603 -0.000131 df Au 21.840100 19.564559 17.683642 -0.000615 -0.000491 0.000053 df S 23.909013 21.072862 21.497906 -0.000553 0.000672 0.000258 df Au 20.215788 21.675704 8.786188 -0.000151 0.000269 0.000058 df S 22.134555 23.489972 5.020485 0.000257 -0.000061 0.000030 df Au 24.121033 12.462930 16.158494 0.002922 -0.002713 0.000358 df S 21.286913 30.989521 8.826992 -0.000286 0.000074 -0.000087 df S 21.376929 29.079073 19.876901 -0.000512 -0.001115 -0.000144 df Au 19.822352 13.211153 13.253612 -0.000157 -0.000012 0.000336 df S 26.465698 11.632995 19.954935 0.000107 -0.000694 -0.000168 df Au 24.324198 12.226664 10.828162 -0.002209 0.003298 -0.000372 df S 28.210924 10.850908 8.793265 0.000099 0.000475 0.000167 df S 31.173578 18.787775 17.696784 -0.000230 -0.000209 -0.000603 df Au 15.865039 10.818264 15.650053 0.000888 0.003241 0.000329 df S 12.588226 8.260558 17.608675 -0.000146 0.000040 0.000341 df S 13.953314 9.549394 6.595004 0.000111 0.000217 -0.000180 df S 13.333194 27.816993 6.558320 -0.000020 -0.000529 -0.000065 df Au 17.954338 15.873249 17.677538 0.000064 -0.000266 0.000448 df S 18.217203 13.336949 21.513581 -0.000194 -0.000302 -0.000050 df Au 20.704632 16.341379 8.798595 -0.000214 -0.000290 -0.000347 df S 21.319414 13.849687 4.993541 -0.000434 0.000048 -0.000298 df Au 13.430790 25.513905 15.657641 0.002458 -0.002572 0.000025 df Au 10.456278 17.560302 10.727169 0.004313 0.000508 -0.000179 df S 7.247728 14.912480 8.769596 -0.000299 -0.000481 -0.000300 df S 12.804500 29.572941 17.750147 0.000141 -0.000141 0.000059 df Au 10.634738 12.106512 18.618843 0.000052 0.000149 -0.000190 df Au 10.613175 12.243441 7.690826 -0.000003 0.000449 -0.000087 df Au 17.098196 29.281986 18.783846 0.000315 -0.000348 -0.000204 df Au 17.336843 29.341955 7.696993 0.000174 -0.000248 0.000315 df Au 28.775216 15.237024 18.807732 0.000001 0.000484 0.000040 df Au 28.822780 15.103456 7.743026 -0.000250 -0.000727 0.000157 df Au 20.783896 9.985563 7.146530 -0.000177 -0.000139 0.000309 df S 20.380881 5.902437 8.893494 0.000042 0.000458 -0.000202 df Au 20.932554 6.409997 13.259446 0.000061 -0.000042 -0.000120 df Au 19.909718 9.806300 19.393472 0.000272 -0.000283 0.000023 df S 21.583713 6.070824 17.632181 0.000035 -0.000258 0.000215 df Au 25.741546 24.985261 7.169590 0.000014 0.000047 0.000071 df S 29.430028 26.706583 9.008017 0.000157 -0.000026 0.000332 df Au 28.694019 26.922231 13.373022 0.000373 0.000199 0.000085 df Au 26.158466 24.307171 19.424237 -0.000374 -0.000008 -0.000290 df S 28.589768 27.653547 17.746637 -0.000256 -0.000033 0.000191 df Au 10.321824 21.733755 7.047235 -0.000032 0.000053 0.000071 df S 7.008801 24.181445 8.768282 0.000417 -0.000065 0.000333 df Au 7.136002 23.461852 13.144814 -0.000175 0.000271 0.000138 df Au 10.511806 22.468376 19.297825 -0.000170 -0.000095 -0.000217 df S 6.457848 22.955765 17.494240 0.000092 -0.000079 -0.000523 df Au 18.890841 18.851343 13.222439 0.000030 -0.000104 -0.000295 df C 6.153134 16.199970 5.729857 0.000119 -0.000068 0.000596 df C 13.005642 6.312249 7.427064 0.000046 -0.000193 0.000121 df C 5.293616 15.472206 18.521725 0.000007 -0.000009 -0.000123 df C 13.574873 6.983482 20.692053 0.000004 -0.000219 0.000188 df C 5.362684 26.095659 18.488513 0.000143 -0.000516 0.000113 df C 4.076003 22.564872 7.842047 -0.000247 0.000257 -0.000241 df C 15.264284 21.636060 3.175959 -0.000186 -0.000154 0.000004 df C 14.173857 19.135242 23.189617 0.000018 -0.000688 0.000327 df C 11.180461 29.269027 20.814843 -0.000513 -0.000008 0.000354 df C 22.739026 32.193409 19.142932 -0.000069 -0.000062 -0.000073 df C 22.985245 31.369585 5.810669 0.000470 0.000472 -0.000321 df C 11.072696 30.348846 7.311822 0.000102 -0.000046 -0.000123 df C 23.226650 20.741306 3.212739 -0.000006 -0.000269 -0.000052 df C 29.495674 30.048785 8.074739 0.000024 0.000162 -0.000186 df C 31.876159 27.067195 18.693510 -0.000089 0.000302 0.000021 df C 21.396196 22.726910 23.213386 0.000622 -0.000489 -0.000603 df C 31.821521 20.339329 20.747590 0.000246 0.000325 0.000633 df C 28.445756 8.890306 19.196345 -0.000561 0.000835 0.000168 df C 27.636802 9.334590 5.711591 0.000061 -0.000019 -0.000299 df C 32.767671 20.079283 7.536933 -0.000285 0.000062 -0.000085 df C 18.355998 14.280099 3.253005 0.000639 -0.000031 0.000645 df C 23.233419 4.169759 7.944371 -0.000012 -0.000281 0.000124 df C 19.383320 3.533909 18.513007 0.000550 0.000620 -0.000145 df C 20.911931 14.704844 23.218109 0.000618 0.000117 0.000069 df H 5.772251 14.615400 4.448254 -0.000004 -0.000153 -0.000153 df H 7.553190 17.475842 4.889764 -0.000098 0.000482 -0.000513 df H 4.390267 17.232489 6.087841 -0.000398 0.000482 0.000052 df H 12.037018 6.249754 9.254034 -0.000002 -0.000180 -0.000244 df H 14.736812 5.174626 7.501612 0.000057 0.000134 0.000118 df H 11.757484 5.619723 5.924052 0.000376 0.000110 -0.000185 df H 4.296880 14.276335 19.891502 0.000242 0.000054 0.000184 df H 5.263669 14.600148 16.647000 0.000357 0.000044 0.000181 df H 4.424783 17.352746 18.447273 -0.000056 -0.000172 -0.000267 df H 14.154067 5.016757 20.389196 -0.000292 0.000280 0.000087 df H 11.949851 7.029938 21.977069 0.000079 0.000024 0.000079 df H 15.149750 8.070897 21.480728 -0.000125 -0.000144 -0.000316 df H 5.306336 26.130742 20.561572 0.000132 0.000153 0.000543 df H 3.454000 26.369568 17.723394 -0.000271 0.000125 -0.000095 df H 6.622293 27.575979 17.779061 0.000213 0.000562 -0.000083 df H 4.004362 20.672678 8.671677 0.000131 0.000157 0.000232 df H 4.024827 22.452240 5.772373 0.000006 -0.000204 -0.000208 df H 2.480329 23.697844 8.529174 -0.000284 -0.000202 -0.000037 df H 14.075500 22.436814 1.676786 -0.000197 0.000128 -0.000195 df H 16.876396 20.632755 2.342789 0.000011 -0.000435 0.000114 df H 15.952346 23.139578 4.417361 -0.000023 -0.000164 0.000321 df H 16.058970 18.723400 23.946485 0.000138 0.000131 -0.000174 df H 13.579127 17.596833 21.943519 -0.000037 0.000242 -0.000074 df H 12.818874 19.362913 24.741900 0.000059 -0.000002 -0.000143 df H 11.429069 27.378087 21.621248 -0.000045 -0.000096 0.000044 df H 9.169395 29.642005 20.488889 0.000207 0.000185 0.000040 df H 11.941299 30.705284 22.100235 -0.000345 -0.000051 -0.000024 df H 22.073494 32.900564 17.315053 0.000062 0.000147 -0.000195 df H 24.801486 31.971437 19.105775 0.000304 0.000402 -0.000174 df H 22.183307 33.491769 20.662419 -0.000009 -0.000093 0.000435 df H 21.743643 32.352177 4.473303 -0.000314 -0.000122 -0.000032 df H 23.572674 29.542539 5.031114 0.000307 0.000280 -0.000264 df H 24.655562 32.537350 6.190838 0.000181 -0.000122 0.000136 df H 9.184179 29.494666 7.363350 -0.000241 0.000336 0.000302 df H 11.179355 31.755534 5.789766 0.000005 0.000036 -0.000579 df H 11.500333 31.229590 9.134784 -0.000107 0.000093 0.000035 df H 24.510183 21.412186 1.730106 -0.000121 0.000350 -0.000051 df H 21.550583 19.873301 2.354664 -0.000113 0.000210 0.000165 df H 24.182722 19.350709 4.409279 -0.000020 -0.000221 -0.000178 df H 29.524282 30.131565 6.003811 0.000130 -0.000175 -0.000058 df H 31.237640 30.878178 8.837346 0.000188 -0.000089 0.000038 df H 27.849937 31.058078 8.817634 -0.000232 0.000390 0.000250 df H 33.032311 28.618033 17.947014 0.000049 -0.000134 0.000147 df H 32.542897 25.261107 17.939991 -0.000035 -0.000058 0.000143 df H 31.961106 27.063646 20.764004 0.000280 0.000246 -0.000233 df H 20.144371 21.285060 24.023835 -0.000228 -0.000300 0.000089 df H 20.300348 23.967504 21.973383 -0.000146 0.000391 -0.000104 df H 22.267591 23.836122 24.732925 -0.000159 0.000089 0.000107 df H 33.200015 21.846835 20.398869 -0.000006 -0.000078 0.000125 df H 32.649036 18.935605 22.028119 0.000055 -0.000058 0.000007 df H 30.097715 21.141979 21.569274 0.000087 0.000254 -0.000068 df H 29.306043 9.074570 17.323291 -0.000136 0.000055 -0.000012 df H 27.215966 7.221170 19.253191 -0.000066 -0.000034 0.000209 df H 29.916505 8.744273 20.650294 -0.000162 0.000156 0.000077 df H 27.580287 7.285571 6.021014 -0.000132 -0.000121 -0.000212 df H 29.222840 9.799483 4.458296 0.000383 0.000267 -0.000027 df H 25.848289 9.963158 4.878511 -0.000405 -0.000296 0.000006 df H 32.954980 22.144801 7.523544 0.000092 0.000018 0.000179 df H 34.032266 19.230885 6.130146 -0.000210 -0.000051 0.000048 df H 33.199313 19.343183 9.420985 -0.000107 0.000004 -0.000259 df H 18.311490 12.896326 1.709507 0.000047 -0.000314 0.000125 df H 18.372103 16.205229 2.482740 0.000383 0.000495 0.000274 df H 16.701470 14.034469 4.470729 -0.000527 -0.000147 0.000079 df H 23.253087 4.076047 5.874593 -0.000385 -0.000004 0.000372 df H 23.109964 2.256943 8.735248 0.000387 -0.000067 -0.000107 df H 24.939012 5.109708 8.639925 0.000062 -0.000083 -0.000183 df H 19.293830 3.440692 20.582541 -0.000286 -0.000208 0.000127 df H 20.143441 1.755715 17.759507 0.000130 -0.000305 -0.000135 df H 17.498398 3.880825 17.730743 -0.000571 -0.000169 0.000051 df H 22.505209 15.081852 21.955158 0.000181 0.000250 -0.000176 df H 21.480515 13.385994 24.713071 -0.000179 0.000045 0.000155 df H 20.264308 16.485396 24.057786 -0.000145 -0.000272 -0.000175 df binding energy -20.8320340Ha -566.86873eV -13072.560kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7097930Ha Electrostatic = -0.3806005Ha Exchange-correlation = 7.3466587Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3942215Ha ===================== Total DFT-D energy = -18979.0144441Ha Total Energy Binding E Time Iter Ef -18979.014444Ha -20.8320340Ha 205.7m 15 Df binding energy extrapolated to T=0K -20.8320340 Ha -566.86873 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 220 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.850749 11.161670 9.347860 2 S 7.611943 11.722747 11.369913 3 Au 8.384025 9.842153 4.641480 4 S 7.088079 10.213048 2.607340 5 Au 9.538874 12.841581 7.010033 6 Au 11.580109 14.086723 8.527282 7 Au 7.243578 13.389962 5.463628 8 Au 7.750652 8.150075 6.982951 9 Au 5.676234 9.311634 8.503965 10 Au 8.477638 5.899289 5.451839 11 Au 12.337877 11.901088 7.008973 12 Au 14.476964 10.768575 8.295431 13 Au 11.628062 14.222138 5.708618 14 Au 14.315039 10.705066 5.470758 15 Au 7.171176 11.073328 6.981634 16 S 4.527618 8.403557 10.401623 17 S 15.611677 10.232079 3.501164 18 Au 12.716864 8.971050 7.021452 19 Au 11.557283 10.353119 9.357781 20 S 12.652105 11.151278 11.376202 21 Au 10.697734 11.470289 4.649450 22 S 11.713102 12.430358 2.656727 23 Au 12.764301 6.595098 8.550707 24 S 11.264549 16.398948 4.671043 25 S 11.312184 15.387983 10.518403 26 Au 10.489537 6.991041 7.013509 27 S 14.005044 6.155916 10.559697 28 Au 12.871811 6.470072 5.730017 29 S 14.928578 5.742053 4.653196 30 S 16.496347 9.942062 9.364735 31 Au 8.395417 5.724779 8.281651 32 S 6.661402 4.371299 9.318110 33 S 7.383776 5.053322 3.489926 34 S 7.055622 14.720119 3.470513 35 Au 9.501026 8.399762 9.354550 36 S 9.640129 7.057610 11.384497 37 Au 10.956419 8.647485 4.656016 38 S 11.281748 7.328939 2.642468 39 Au 7.107268 13.501377 8.285667 40 Au 5.533224 9.292512 5.676573 41 S 3.835332 7.891345 4.640670 42 S 6.775850 15.649326 9.392973 43 Au 5.627661 6.406490 9.852667 44 Au 5.616251 6.478950 4.069810 45 Au 9.047975 15.495360 9.939983 46 Au 9.174262 15.527094 4.073073 47 Au 15.227189 8.063086 9.952623 48 Au 15.252358 7.992405 4.097433 49 Au 10.998364 5.284132 3.781781 50 S 10.785098 3.123435 4.706235 51 Au 11.077031 3.392024 7.016597 52 Au 10.535769 5.189270 10.262583 53 S 11.421609 3.212542 9.330548 54 Au 13.621840 13.221631 3.793984 55 S 15.573700 14.132515 4.766837 56 Au 15.184221 14.246631 7.076698 57 Au 13.842464 12.862801 10.278864 58 S 15.129054 14.633627 9.391116 59 Au 5.462074 11.501008 3.729236 60 S 3.708898 12.796270 4.639975 61 Au 3.776210 12.415478 6.955936 62 Au 5.562608 11.889752 10.211969 63 S 3.417346 12.147668 9.257553 64 Au 9.996602 9.975701 6.997014 65 C 3.256098 8.572655 3.032110 66 C 6.882290 3.340298 3.930233 67 C 2.801261 8.187539 9.801275 68 C 7.183513 3.695499 10.949763 69 C 2.837810 13.809228 9.783700 70 C 2.156928 11.940816 4.149832 71 C 8.077511 11.449310 1.680645 72 C 7.500482 10.125934 12.271417 73 C 5.916445 15.488502 11.014741 74 C 12.032975 17.036018 10.130003 75 C 12.163268 16.600069 3.074874 76 C 5.859419 16.059918 3.869250 77 C 12.291014 10.975826 1.700108 78 C 15.608438 15.901132 4.272968 79 C 16.868137 14.323343 9.892180 80 C 11.322379 12.026563 12.283995 81 C 16.839224 10.763109 10.979152 82 C 15.052846 4.704547 10.158268 83 C 14.624766 4.939652 3.022444 84 C 17.339905 10.625499 3.988373 85 C 9.713576 7.556703 1.721416 86 C 12.294596 2.206541 4.203980 87 C 10.257211 1.870064 9.796662 88 C 11.066117 7.781468 12.286494 89 H 3.054544 7.734137 2.353915 90 H 3.996976 9.247817 2.587552 91 H 2.323229 9.119041 3.221547 92 H 6.369716 3.307227 4.897024 93 H 7.798385 2.738294 3.969682 94 H 6.221792 2.973829 3.134873 95 H 2.273811 7.554711 10.526129 96 H 2.785413 7.726066 8.809213 97 H 2.341494 9.182678 9.761876 98 H 7.490009 2.654753 10.789498 99 H 6.323589 3.720083 11.629764 100 H 8.016902 4.270935 11.367112 101 H 2.807992 13.827793 10.880715 102 H 1.827778 13.954175 9.378816 103 H 3.504366 14.592580 9.408274 104 H 2.119017 10.939510 4.588854 105 H 2.129847 11.881214 3.054608 106 H 1.312534 12.540359 4.513444 107 H 7.448434 11.873051 0.887317 108 H 8.930604 10.918384 1.239751 109 H 8.441618 12.244937 2.337567 110 H 8.498041 9.907997 12.671934 111 H 7.185764 9.311843 11.612010 112 H 6.783456 10.246413 13.092850 113 H 6.048003 14.487860 11.441472 114 H 4.852235 15.685873 10.842253 115 H 6.319063 16.248537 11.694941 116 H 11.680790 17.410229 9.162731 117 H 13.124381 16.918556 10.110341 118 H 11.738901 17.723081 10.934081 119 H 11.506240 17.120035 2.367170 120 H 12.474122 15.633238 2.662351 121 H 13.047161 17.218024 3.276050 122 H 4.860058 15.607905 3.896517 123 H 5.915860 16.804305 3.063812 124 H 6.085714 16.525988 4.833920 125 H 12.970230 11.330841 0.915532 126 H 11.404078 10.516498 1.246034 127 H 12.796945 10.239954 2.333290 128 H 15.623577 15.944938 3.177080 129 H 16.530247 16.340028 4.676522 130 H 14.737552 16.435227 4.666091 131 H 17.479946 15.144011 9.497151 132 H 17.220959 13.367602 9.493434 133 H 16.913089 14.321465 10.987838 134 H 10.659942 11.263569 12.712866 135 H 10.742481 12.683057 11.627814 136 H 11.783501 12.613533 13.088100 137 H 17.568691 11.560847 10.794617 138 H 17.277126 10.020291 11.656779 139 H 15.927025 11.187854 11.413968 140 H 15.508090 4.802056 9.167091 141 H 14.402069 3.821279 10.188350 142 H 15.831132 4.627270 10.927665 143 H 14.594859 3.855358 3.186184 144 H 15.464061 5.185663 2.359229 145 H 13.678326 5.272276 2.581597 146 H 17.439024 11.718524 3.981288 147 H 18.009100 10.176546 3.243934 148 H 17.568320 10.235972 4.985371 149 H 9.690023 6.824442 0.904632 150 H 9.722098 8.575438 1.313809 151 H 8.838037 7.426721 2.365808 152 H 12.305004 2.156951 3.108701 153 H 12.229266 1.194323 4.622494 154 H 13.197157 2.703941 4.572052 155 H 10.209855 1.820736 10.891812 156 H 10.659450 0.929084 9.397926 157 H 9.259754 2.053644 9.382705 158 H 11.909244 7.980973 11.618170 159 H 11.366999 7.083563 13.077594 160 H 10.723410 8.723696 12.730832 ---------------------------------------------------------------------- Energy is -20.832034030 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.200 4.544 Dihedral: 7 39 9 40 -5.962 -5.496 Dihedral: 40 9 31 10 5.998 5.258 Dihedral: 10 31 23 28 -6.050 -5.341 Dihedral: 28 23 12 14 5.528 4.829 Dihedral: 14 12 6 13 -5.862 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658994 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 220 -18979.0144441 -0.0000555 0.001115 0.013116 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.620246Ha -20.4378363Ha 1.44E-02 205.8m 1 Ef -18978.613645Ha -20.4312348Ha 1.12E-02 205.9m 2 Ef -18978.621179Ha -20.4387689Ha 2.48E-03 205.9m 3 Ef -18978.620488Ha -20.4380778Ha 1.21E-03 206.0m 4 Ef -18978.620380Ha -20.4379699Ha 8.26E-04 206.0m 5 Ef -18978.620345Ha -20.4379346Ha 5.76E-04 206.0m 6 Ef -18978.620344Ha -20.4379335Ha 9.09E-05 206.1m 7 Ef -18978.620364Ha -20.4379544Ha 3.75E-05 206.1m 8 Ef -18978.620368Ha -20.4379582Ha 1.86E-05 206.2m 9 Ef -18978.620370Ha -20.4379595Ha 1.04E-05 206.2m 10 Ef -18978.620371Ha -20.4379608Ha 4.77E-06 206.3m 11 Ef -18978.620372Ha -20.4379617Ha 2.27E-06 206.3m 12 Ef -18978.620372Ha -20.4379623Ha 9.81E-07 206.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16886Ha -4.595eV Energy of Lowest Unoccupied Molecular Orbital: -0.11522Ha -3.135eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.725030 21.091449 17.665592 0.000298 -0.000018 0.000277 df S 14.385562 22.156448 21.485211 0.000211 0.000663 -0.000027 df Au 15.842269 18.599175 8.774237 0.000498 -0.000084 0.000673 df S 13.393882 19.297327 4.928781 -0.000111 -0.000058 -0.000467 df Au 18.027777 24.265796 13.247947 -0.000133 0.000179 -0.000116 df Au 21.884568 26.620461 16.117258 0.001388 0.003729 0.000793 df Au 13.692574 25.302031 10.324776 -0.001774 0.002250 0.000011 df Au 14.646175 15.398831 13.197182 -0.000223 -0.000489 -0.000366 df Au 10.726413 17.594517 16.070063 -0.003791 -0.001155 0.000548 df Au 16.021418 11.147370 10.304424 -0.001308 -0.003254 -0.000070 df Au 23.319924 22.490789 13.248362 0.000357 -0.000132 0.000224 df Au 27.359461 20.345953 15.679710 -0.004022 -0.000627 -0.000029 df Au 21.973199 26.874455 10.787615 -0.001655 -0.003851 -0.000601 df Au 27.051314 20.226240 10.343223 0.003709 0.000154 -0.000123 df Au 13.549894 20.924598 13.196101 -0.000212 -0.000137 0.000121 df S 8.555270 15.880351 19.654121 0.000628 0.000370 -0.000213 df S 29.499743 19.333313 6.619678 -0.000010 0.000326 -0.000438 df Au 24.026570 16.954080 13.267918 0.000337 0.000801 -0.000216 df Au 21.839778 19.567906 17.684138 -0.000600 -0.000375 0.000112 df S 23.911111 21.066429 21.498162 -0.000609 0.000336 0.000039 df Au 20.217839 21.673363 8.790673 -0.000122 0.000204 0.000143 df S 22.132766 23.489826 5.024496 0.000047 -0.000074 0.000137 df Au 24.121599 12.464047 16.159796 0.003013 -0.002770 0.000582 df S 21.286641 30.989319 8.829131 -0.000482 -0.000045 0.000039 df S 21.375113 29.081652 19.873608 -0.000201 -0.001211 -0.000356 df Au 19.820655 13.209671 13.253176 -0.000498 -0.000097 0.000306 df S 26.465729 11.630439 19.955157 -0.000252 -0.000508 -0.000016 df Au 24.324773 12.226740 10.826381 -0.002143 0.003216 -0.000555 df S 28.213306 10.845883 8.795685 0.000098 0.000214 -0.000133 df S 31.179274 18.785877 17.692915 -0.000031 -0.000019 -0.000886 df Au 15.863163 10.820054 15.651166 0.000924 0.003383 0.000279 df S 12.584692 8.259555 17.603932 -0.000182 -0.000073 0.000327 df S 13.953138 9.548941 6.597274 0.000216 0.000174 -0.000282 df S 13.333214 27.819073 6.561087 -0.000115 -0.000597 -0.000014 df Au 17.954341 15.876258 17.676199 0.000004 -0.000056 0.000240 df S 18.215229 13.339418 21.514655 -0.000306 -0.000650 -0.000165 df Au 20.703763 16.342030 8.796091 -0.000192 -0.000179 -0.000441 df S 21.320025 13.851906 4.990724 -0.000399 -0.000040 -0.000123 df Au 13.432083 25.514346 15.658126 0.002434 -0.002450 0.000128 df Au 10.458487 17.557105 10.726289 0.004454 0.000522 -0.000120 df S 7.243688 14.910531 8.771146 -0.000611 -0.000508 -0.000374 df S 12.802380 29.574577 17.743203 0.000239 -0.000186 -0.000105 df Au 10.632940 12.106994 18.614641 0.000047 0.000257 -0.000162 df Au 10.613219 12.243234 7.695644 0.000046 0.000407 -0.000059 df Au 17.095970 29.286869 18.774419 0.000022 -0.000315 -0.000286 df Au 17.336528 29.344374 7.702932 0.000367 -0.000146 0.000423 df Au 28.775308 15.234623 18.803449 -0.000100 0.000339 0.000046 df Au 28.824620 15.099644 7.747371 -0.000243 -0.000785 0.000169 df Au 20.784802 9.988436 7.142378 -0.000159 0.000014 0.000209 df S 20.380897 5.904335 8.889095 0.000141 0.000376 -0.000244 df Au 20.928808 6.411874 13.256215 -0.000017 -0.000101 -0.000098 df Au 19.907578 9.811496 19.393224 0.000167 -0.000103 0.000092 df S 21.583515 6.076896 17.629327 0.000115 -0.000280 0.000277 df Au 25.743453 24.983922 7.172106 0.000198 0.000029 0.000160 df S 29.432073 26.705025 9.009491 0.000018 -0.000173 0.000458 df Au 28.691575 26.921216 13.372733 0.000369 0.000143 -0.000053 df Au 26.157982 24.305161 19.425774 -0.000428 -0.000040 -0.000226 df S 28.587510 27.654780 17.746830 -0.000043 0.000183 0.000152 df Au 10.321205 21.733592 7.047369 -0.000101 0.000124 0.000076 df S 7.009057 24.181937 8.768250 0.000496 -0.000073 0.000312 df Au 7.133812 23.457485 13.144351 -0.000238 0.000253 0.000109 df Au 10.511893 22.470005 19.297368 -0.000194 -0.000067 -0.000232 df S 6.456985 22.950223 17.494463 0.000246 -0.000280 -0.000518 df Au 18.890048 18.851296 13.223382 0.000057 -0.000095 -0.000261 df C 6.153977 16.195354 5.728755 0.000050 0.000015 0.000386 df C 13.001584 6.314092 7.432586 0.000081 0.000209 -0.000025 df C 5.292536 15.472559 18.522025 0.000323 -0.000049 0.000168 df C 13.571924 6.986214 20.688100 -0.000242 -0.000108 0.000299 df C 5.356732 26.091417 18.485738 -0.000015 0.000041 0.000243 df C 4.075510 22.566229 7.840516 -0.000467 0.000029 -0.000267 df C 15.263482 21.634255 3.172666 0.000135 0.000066 -0.000273 df C 14.173628 19.139999 23.192954 0.000098 -0.000906 0.000529 df C 11.185328 29.272367 20.812495 -0.000354 0.000081 0.000641 df C 22.740569 32.194156 19.140355 -0.000061 0.000039 0.000064 df C 22.979544 31.371983 5.808430 0.000400 0.000594 -0.000804 df C 11.072222 30.349406 7.315580 0.000326 -0.000225 -0.000258 df C 23.227390 20.744468 3.211785 0.000058 -0.000117 -0.000399 df C 29.499392 30.048900 8.075496 0.000080 0.000837 -0.000300 df C 31.874187 27.065749 18.691296 0.000244 0.000069 0.000098 df C 21.402014 22.722119 23.220662 0.000311 -0.000372 -0.000406 df C 31.823411 20.334247 20.746950 0.000125 0.000133 0.000742 df C 28.450067 8.888294 19.191990 -0.000298 0.000358 -0.000021 df C 27.639562 9.333793 5.715226 0.000131 0.000203 0.000203 df C 32.765493 20.079834 7.539332 -0.000155 -0.000014 -0.000200 df C 18.358141 14.281481 3.245925 0.000603 0.000035 0.000565 df C 23.233882 4.170861 7.943166 -0.000126 -0.000175 0.000142 df C 19.387555 3.536312 18.511910 0.000457 0.000539 -0.000161 df C 20.909100 14.706994 23.224766 0.000691 0.000359 0.000188 df H 5.770941 14.608948 4.451009 0.000069 -0.000052 0.000015 df H 7.555931 17.466989 4.886571 -0.000227 0.000392 -0.000478 df H 4.393798 17.231281 6.085975 -0.000161 0.000355 0.000104 df H 12.037646 6.251881 9.263243 -0.000203 -0.000271 0.000064 df H 14.731512 5.172492 7.501930 0.000322 -0.000027 0.000128 df H 11.746505 5.622710 5.933902 0.000212 0.000008 -0.000316 df H 4.295959 14.271337 19.888067 0.000102 -0.000125 0.000218 df H 5.260443 14.605708 16.644050 0.000283 -0.000050 -0.000042 df H 4.422539 17.353640 18.452549 -0.000152 0.000099 -0.000320 df H 14.160181 5.022035 20.386398 -0.000196 0.000314 0.000082 df H 11.946386 7.027767 21.971552 0.000251 0.000063 -0.000052 df H 15.142787 8.078148 21.477929 -0.000153 -0.000245 -0.000361 df H 5.296403 26.126883 20.557984 0.000040 0.000098 0.000311 df H 3.449640 26.363349 17.717814 -0.000084 0.000101 0.000044 df H 6.617946 27.568750 17.775687 0.000093 0.000235 -0.000086 df H 4.009549 20.672479 8.665622 0.000289 0.000312 0.000234 df H 4.021143 22.461088 5.770830 -0.000041 -0.000090 -0.000132 df H 2.480414 23.696318 8.533026 -0.000214 -0.000193 -0.000110 df H 14.071481 22.431908 1.674473 -0.000230 0.000134 -0.000157 df H 16.874935 20.630271 2.339144 0.000005 -0.000467 0.000071 df H 15.949805 23.140199 4.412386 -0.000065 -0.000069 0.000352 df H 16.057424 18.728413 23.952087 -0.000012 0.000128 -0.000187 df H 13.579614 17.601607 21.946832 -0.000005 0.000328 -0.000090 df H 12.817398 19.370258 24.743384 0.000126 0.000022 -0.000197 df H 11.438844 27.384288 21.623204 -0.000131 0.000035 0.000066 df H 9.172721 29.639448 20.489459 0.000221 0.000128 0.000019 df H 11.946351 30.712169 22.092470 -0.000373 -0.000266 -0.000194 df H 22.084793 32.897534 17.307826 0.000148 0.000100 -0.000134 df H 24.802336 31.969458 19.112868 0.000104 0.000330 -0.000229 df H 22.178084 33.495959 20.653746 0.000003 -0.000145 0.000322 df H 21.736055 32.355971 4.475242 -0.000150 -0.000274 0.000129 df H 23.565141 29.546014 5.026526 0.000286 0.000467 -0.000203 df H 24.650884 32.537942 6.188159 0.000107 -0.000212 0.000161 df H 9.182912 29.495755 7.359261 -0.000360 0.000284 0.000250 df H 11.181682 31.763196 5.800054 -0.000090 0.000187 -0.000505 df H 11.494577 31.226003 9.142252 -0.000078 0.000241 0.000076 df H 24.514126 21.416944 1.733421 -0.000179 0.000240 0.000090 df H 21.553514 19.876015 2.349711 -0.000090 0.000123 0.000146 df H 24.181548 19.352803 4.408890 -0.000010 -0.000222 -0.000116 df H 29.527364 30.130545 6.005488 0.000221 -0.000220 0.000252 df H 31.240903 30.878205 8.836191 -0.000114 -0.000172 -0.000169 df H 27.854142 31.054286 8.820971 0.000101 0.000042 0.000221 df H 33.027437 28.617787 17.943734 -0.000165 -0.000115 0.000158 df H 32.536677 25.260134 17.934250 -0.000232 0.000032 0.000073 df H 31.959676 27.062818 20.761592 0.000195 0.000346 -0.000262 df H 20.155021 21.279303 24.035257 -0.000017 -0.000233 0.000009 df H 20.303586 23.960270 21.981161 -0.000009 0.000315 -0.000067 df H 22.276196 23.833763 24.736774 -0.000225 0.000131 0.000127 df H 33.195067 21.848809 20.398442 0.000100 0.000054 0.000042 df H 32.658663 18.931544 22.023814 0.000073 -0.000074 0.000048 df H 30.097468 21.128863 21.572653 0.000025 0.000357 -0.000003 df H 29.313717 9.078967 17.321187 -0.000110 0.000077 -0.000018 df H 27.219880 7.219824 19.243323 -0.000038 0.000099 0.000242 df H 29.917036 8.740979 20.649474 -0.000204 0.000192 0.000116 df H 27.569688 7.284940 6.023430 -0.000166 -0.000133 -0.000213 df H 29.230735 9.788021 4.464305 0.000346 0.000254 -0.000114 df H 25.857548 9.971024 4.874616 -0.000350 -0.000306 -0.000090 df H 32.950008 22.145266 7.519691 0.000032 -0.000078 0.000178 df H 34.032228 19.229170 6.136519 -0.000237 0.000033 0.000192 df H 33.196725 19.350583 9.425972 -0.000092 0.000032 -0.000281 df H 18.313725 12.895977 1.703903 0.000001 -0.000281 0.000083 df H 18.375310 16.205081 2.472291 0.000353 0.000431 0.000232 df H 16.702902 14.038048 4.463056 -0.000484 -0.000158 0.000077 df H 23.258114 4.082328 5.872284 -0.000441 0.000034 0.000023 df H 23.104245 2.255620 8.730066 0.000273 -0.000414 0.000076 df H 24.938486 5.108694 8.646572 0.000280 0.000161 -0.000035 df H 19.296804 3.447341 20.581548 -0.000216 -0.000191 0.000122 df H 20.154898 1.758635 17.764029 0.000235 -0.000363 -0.000119 df H 17.503100 3.878909 17.726155 -0.000630 -0.000055 0.000003 df H 22.505928 15.081887 21.965082 0.000329 0.000227 -0.000238 df H 21.472441 13.385941 24.720008 -0.000198 0.000013 0.000174 df H 20.261550 16.487176 24.065647 -0.000123 -0.000236 -0.000047 df binding energy -20.8320947Ha -566.87038eV -13072.598kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6939488Ha Electrostatic = -0.3961160Ha Exchange-correlation = 7.3461802Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3941325Ha ===================== Total DFT-D energy = -18979.0145048Ha Total Energy Binding E Time Iter Ef -18979.014505Ha -20.8320947Ha 206.6m 14 Df binding energy extrapolated to T=0K -20.8320947 Ha -566.87038 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 221 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.850505 11.161114 9.348228 2 S 7.612511 11.724687 11.369484 3 Au 8.383368 9.842260 4.643126 4 S 7.087737 10.211706 2.608199 5 Au 9.539889 12.840906 7.010512 6 Au 11.580815 14.086941 8.528886 7 Au 7.245798 13.389258 5.463636 8 Au 7.750422 8.148711 6.983648 9 Au 5.676173 9.310618 8.503911 10 Au 8.478169 5.898934 5.452867 11 Au 12.340372 11.901613 7.010731 12 Au 14.478003 10.766614 8.297345 13 Au 11.627716 14.221349 5.708560 14 Au 14.314939 10.703265 5.473398 15 Au 7.170295 11.072820 6.983076 16 S 4.527254 8.403520 10.400513 17 S 15.610592 10.230748 3.502983 18 Au 12.714313 8.971713 7.021080 19 Au 11.557113 10.354890 9.358043 20 S 12.653215 11.147874 11.376337 21 Au 10.698820 11.469050 4.651824 22 S 11.712155 12.430281 2.658849 23 Au 12.764600 6.595690 8.551396 24 S 11.264406 16.398841 4.672175 25 S 11.311223 15.389347 10.516660 26 Au 10.488639 6.990257 7.013279 27 S 14.005061 6.154563 10.559814 28 Au 12.872115 6.470112 5.729074 29 S 14.929839 5.739394 4.654476 30 S 16.499361 9.941058 9.362688 31 Au 8.394424 5.725726 8.282241 32 S 6.659532 4.370768 9.315600 33 S 7.383682 5.053082 3.491127 34 S 7.055633 14.721219 3.471978 35 Au 9.501028 8.401354 9.353842 36 S 9.639084 7.058916 11.385065 37 Au 10.955960 8.647830 4.654691 38 S 11.282071 7.330113 2.640977 39 Au 7.107952 13.501610 8.285924 40 Au 5.534393 9.290820 5.676107 41 S 3.833195 7.890313 4.641491 42 S 6.774728 15.650192 9.389298 43 Au 5.626710 6.406745 9.850444 44 Au 5.616274 6.478840 4.072359 45 Au 9.046798 15.497944 9.934995 46 Au 9.174096 15.528374 4.076216 47 Au 15.227237 8.061815 9.950357 48 Au 15.253332 7.990388 4.099732 49 Au 10.998843 5.285653 3.779584 50 S 10.785106 3.124439 4.703906 51 Au 11.075048 3.393017 7.014887 52 Au 10.534637 5.192020 10.262452 53 S 11.421504 3.215755 9.329038 54 Au 13.622849 13.220922 3.795315 55 S 15.574783 14.131690 4.767617 56 Au 15.182928 14.246094 7.076546 57 Au 13.842208 12.861737 10.279677 58 S 15.127859 14.634280 9.391218 59 Au 5.461746 11.500922 3.729307 60 S 3.709033 12.796530 4.639958 61 Au 3.775051 12.413167 6.955691 62 Au 5.562654 11.890615 10.211727 63 S 3.416889 12.144735 9.257671 64 Au 9.996183 9.975676 6.997513 65 C 3.256545 8.570212 3.031527 66 C 6.880142 3.341274 3.933155 67 C 2.800690 8.187726 9.801434 68 C 7.181953 3.696945 10.947671 69 C 2.834660 13.806983 9.782231 70 C 2.156667 11.941534 4.149022 71 C 8.077087 11.448354 1.678902 72 C 7.500361 10.128452 12.273183 73 C 5.919020 15.490269 11.013498 74 C 12.033791 17.036414 10.128640 75 C 12.160251 16.601338 3.073689 76 C 5.859168 16.060214 3.871238 77 C 12.291405 10.977500 1.699604 78 C 15.610406 15.901193 4.273369 79 C 16.867093 14.322577 9.891008 80 C 11.325458 12.024028 12.287845 81 C 16.840224 10.760420 10.978813 82 C 15.055127 4.703483 10.155964 83 C 14.626226 4.939230 3.024367 84 C 17.338752 10.625791 3.989643 85 C 9.714710 7.557434 1.717670 86 C 12.294841 2.207124 4.203342 87 C 10.259452 1.871336 9.796081 88 C 11.064619 7.782606 12.290017 89 H 3.053850 7.730722 2.355373 90 H 3.998426 9.243132 2.585862 91 H 2.325098 9.118401 3.220559 92 H 6.370048 3.308353 4.901897 93 H 7.795581 2.737165 3.969850 94 H 6.215983 2.975410 3.140086 95 H 2.273323 7.552067 10.524312 96 H 2.783707 7.729008 8.807652 97 H 2.340307 9.183151 9.764669 98 H 7.493245 2.657546 10.788017 99 H 6.321755 3.718934 11.626844 100 H 8.013218 4.274772 11.365630 101 H 2.802736 13.825751 10.878817 102 H 1.825471 13.950884 9.375864 103 H 3.502066 14.588754 9.406488 104 H 2.121762 10.939405 4.585650 105 H 2.127897 11.885896 3.053792 106 H 1.312579 12.539552 4.515483 107 H 7.446307 11.870454 0.886093 108 H 8.929831 10.917069 1.237821 109 H 8.440273 12.245266 2.334934 110 H 8.497223 9.910650 12.674899 111 H 7.186023 9.314369 11.613764 112 H 6.782675 10.250299 13.093635 113 H 6.053176 14.491141 11.442507 114 H 4.853995 15.684520 10.842555 115 H 6.321737 16.252180 11.690832 116 H 11.686769 17.408625 9.158907 117 H 13.124831 16.917508 10.114094 118 H 11.736136 17.725298 10.929492 119 H 11.502225 17.122042 2.368196 120 H 12.470135 15.635077 2.659923 121 H 13.044686 17.218337 3.274633 122 H 4.859388 15.608481 3.894353 123 H 5.917092 16.808360 3.069256 124 H 6.082668 16.524089 4.837871 125 H 12.972317 11.333359 0.917287 126 H 11.405629 10.517934 1.243413 127 H 12.796324 10.241062 2.333084 128 H 15.625208 15.944398 3.177967 129 H 16.531974 16.340043 4.675911 130 H 14.739777 16.433220 4.667857 131 H 17.477367 15.143881 9.495415 132 H 17.217668 13.367087 9.490396 133 H 16.912332 14.321026 10.986561 134 H 10.665578 11.260522 12.718910 135 H 10.744195 12.679229 11.631929 136 H 11.788055 12.612284 13.090137 137 H 17.566073 11.561892 10.794391 138 H 17.282220 10.018142 11.654501 139 H 15.926894 11.180913 11.415756 140 H 15.512151 4.804383 9.165977 141 H 14.404140 3.820566 10.183128 142 H 15.831414 4.625527 10.927231 143 H 14.589251 3.855024 3.187462 144 H 15.468239 5.179598 2.362409 145 H 13.683225 5.276438 2.579536 146 H 17.436394 11.718770 3.979249 147 H 18.009080 10.175639 3.247306 148 H 17.566950 10.239887 4.988010 149 H 9.691206 6.824257 0.901667 150 H 9.723795 8.575359 1.308280 151 H 8.838795 7.428615 2.361747 152 H 12.307664 2.160275 3.107479 153 H 12.226240 1.193623 4.619752 154 H 13.196879 2.703404 4.575569 155 H 10.211429 1.824254 10.891286 156 H 10.665513 0.930629 9.400319 157 H 9.262241 2.052630 9.380277 158 H 11.909624 7.980991 11.623421 159 H 11.362727 7.083535 13.081265 160 H 10.721951 8.724638 12.734992 ---------------------------------------------------------------------- Energy is -20.832094742 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.203 4.544 Dihedral: 7 39 9 40 -5.969 -5.496 Dihedral: 40 9 31 10 5.995 5.258 Dihedral: 10 31 23 28 -6.028 -5.341 Dihedral: 28 23 12 14 5.553 4.829 Dihedral: 14 12 6 13 -5.847 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658994 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 221 -18979.0145048 -0.0000607 0.001211 0.014944 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.620469Ha -20.4380588Ha 1.44E-02 206.7m 1 Ef -18978.613798Ha -20.4313882Ha 1.12E-02 206.8m 2 Ef -18978.621349Ha -20.4389392Ha 2.48E-03 206.8m 3 Ef -18978.620658Ha -20.4382484Ha 1.22E-03 206.9m 4 Ef -18978.620548Ha -20.4381384Ha 8.29E-04 206.9m 5 Ef -18978.620512Ha -20.4381021Ha 5.77E-04 206.9m 6 Ef -18978.620510Ha -20.4380995Ha 9.07E-05 207.0m 7 Ef -18978.620530Ha -20.4381200Ha 3.76E-05 207.0m 8 Ef -18978.620534Ha -20.4381238Ha 1.86E-05 207.1m 9 Ef -18978.620535Ha -20.4381251Ha 1.04E-05 207.1m 10 Ef -18978.620536Ha -20.4381264Ha 4.85E-06 207.2m 11 Ef -18978.620537Ha -20.4381273Ha 2.30E-06 207.2m 12 Ef -18978.620538Ha -20.4381279Ha 9.93E-07 207.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16886Ha -4.595eV Energy of Lowest Unoccupied Molecular Orbital: -0.11518Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.723774 21.090457 17.665218 0.000298 -0.000120 0.000253 df S 14.385545 22.156456 21.484396 0.000151 0.000545 -0.000066 df Au 15.839744 18.598764 8.776390 0.000396 -0.000097 0.000639 df S 13.393520 19.296083 4.931002 -0.000332 -0.000352 -0.000185 df Au 18.029786 24.263739 13.248957 -0.000058 0.000096 -0.000159 df Au 21.885891 26.620664 16.118031 0.001373 0.003762 0.000897 df Au 13.696963 25.301453 10.324749 -0.001658 0.002254 -0.000034 df Au 14.645605 15.396479 13.199020 -0.000171 -0.000626 -0.000250 df Au 10.725992 17.593323 16.068648 -0.003700 -0.001149 0.000484 df Au 16.021757 11.145198 10.307360 -0.001274 -0.003212 0.000057 df Au 23.324209 22.491980 13.250427 0.000444 -0.000189 0.000202 df Au 27.362112 20.343076 15.684119 -0.003869 -0.000556 0.000080 df Au 21.972709 26.873903 10.786618 -0.001690 -0.003784 -0.000654 df Au 27.051657 20.223158 10.348666 0.003602 0.000139 0.000030 df Au 13.547295 20.924288 13.198103 -0.000277 -0.000225 0.000251 df S 8.548808 15.880995 19.650083 0.000629 0.000387 -0.000280 df S 29.501872 19.334617 6.624519 -0.000187 0.000307 -0.000443 df Au 24.021622 16.954007 13.267760 0.000165 0.000860 -0.000290 df Au 21.840220 19.571659 17.683581 -0.000517 -0.000252 0.000169 df S 23.912041 21.062058 21.497387 -0.000497 -0.000124 -0.000287 df Au 20.219474 21.670729 8.794441 -0.000071 0.000141 0.000209 df S 22.132463 23.488178 5.028246 -0.000134 -0.000066 0.000215 df Au 24.121187 12.463807 16.160626 0.003018 -0.002780 0.000688 df S 21.286079 30.987523 8.826815 -0.000473 -0.000133 0.000059 df S 21.377046 29.088150 19.869039 0.000206 -0.000983 -0.000464 df Au 19.819850 13.207648 13.252265 -0.000686 -0.000187 0.000268 df S 26.466460 11.624548 19.954773 -0.000620 -0.000103 0.000212 df Au 24.325196 12.226185 10.824685 -0.002170 0.003156 -0.000620 df S 28.214837 10.844156 8.793162 0.000099 -0.000163 -0.000365 df S 31.182583 18.783316 17.694594 0.000190 0.000250 -0.000893 df Au 15.862508 10.821881 15.653644 0.001000 0.003499 0.000245 df S 12.581732 8.260507 17.603221 -0.000243 -0.000188 0.000227 df S 13.953066 9.543138 6.602141 0.000277 0.000146 -0.000308 df S 13.329078 27.824514 6.565092 -0.000124 -0.000598 0.000039 df Au 17.953892 15.879181 17.674440 -0.000103 0.000142 0.000023 df S 18.216770 13.342567 21.515655 -0.000271 -0.000881 -0.000179 df Au 20.702715 16.343135 8.793917 -0.000141 -0.000044 -0.000507 df S 21.318729 13.853255 4.988631 -0.000190 -0.000166 0.000156 df Au 13.432637 25.515198 15.659554 0.002355 -0.002326 0.000261 df Au 10.458549 17.554275 10.724686 0.004440 0.000503 -0.000125 df S 7.242190 14.908858 8.769091 -0.000786 -0.000459 -0.000270 df S 12.801636 29.575197 17.741324 0.000252 -0.000193 -0.000186 df Au 10.628588 12.108699 18.611472 0.000065 0.000325 -0.000109 df Au 10.614136 12.239396 7.699776 0.000134 0.000319 -0.000063 df Au 17.096251 29.292702 18.766969 -0.000285 -0.000287 -0.000344 df Au 17.333305 29.347448 7.706214 0.000432 -0.000107 0.000444 df Au 28.774693 15.228977 18.799953 -0.000238 0.000124 0.000039 df Au 28.828221 15.100838 7.749198 -0.000185 -0.000561 0.000086 df Au 20.785280 9.990365 7.138917 -0.000123 0.000234 0.000081 df S 20.384018 5.903997 8.885242 0.000140 0.000209 -0.000216 df Au 20.925549 6.412227 13.253639 -0.000075 -0.000141 -0.000041 df Au 19.906495 9.815757 19.392734 0.000058 0.000068 0.000132 df S 21.580497 6.079884 17.626906 0.000320 -0.000144 0.000251 df Au 25.745778 24.981342 7.175168 0.000361 -0.000038 0.000242 df S 29.433106 26.707054 9.010213 -0.000088 -0.000213 0.000513 df Au 28.689695 26.920965 13.372494 0.000336 0.000096 -0.000152 df Au 26.158284 24.304424 19.427142 -0.000449 -0.000036 -0.000177 df S 28.589031 27.654681 17.747381 0.000103 0.000396 0.000115 df Au 10.321179 21.734036 7.047882 -0.000075 0.000128 0.000049 df S 7.007236 24.180838 8.767864 0.000453 -0.000016 0.000232 df Au 7.132342 23.453797 13.144224 -0.000267 0.000225 0.000053 df Au 10.511897 22.470618 19.297126 -0.000123 -0.000051 -0.000220 df S 6.455758 22.948942 17.495946 0.000325 -0.000460 -0.000430 df Au 18.888940 18.850819 13.224249 0.000091 -0.000097 -0.000172 df C 6.159872 16.190271 5.721550 -0.000016 0.000187 -0.000043 df C 12.998360 6.311087 7.443272 0.000168 0.000564 -0.000214 df C 5.287228 15.473688 18.515283 0.000549 0.000003 0.000501 df C 13.569384 6.994702 20.690317 -0.000415 0.000152 0.000170 df C 5.356106 26.093941 18.481887 -0.000107 0.000757 0.000249 df C 4.075405 22.560844 7.841854 -0.000511 -0.000250 -0.000172 df C 15.262699 21.633988 3.170458 0.000411 0.000306 -0.000485 df C 14.172395 19.141891 23.193693 0.000172 -0.000689 0.000466 df C 11.194646 29.271681 20.815481 0.000034 -0.000010 0.000595 df C 22.744634 32.197313 19.134034 -0.000037 0.000025 0.000217 df C 22.971642 31.370026 5.802075 0.000120 0.000347 -0.000869 df C 11.067777 30.352892 7.324626 0.000376 -0.000297 -0.000408 df C 23.230252 20.745612 3.212306 0.000077 0.000015 -0.000493 df C 29.496225 30.052211 8.077342 -0.000007 0.001279 -0.000154 df C 31.875964 27.058345 18.687627 0.000527 -0.000302 0.000081 df C 21.404780 22.721036 23.225599 -0.000262 -0.000005 -0.000051 df C 31.819421 20.327090 20.751216 -0.000077 -0.000113 0.000455 df C 28.454899 8.882029 19.184662 0.000065 -0.000247 -0.000164 df C 27.639648 9.339534 5.712073 0.000130 0.000455 0.000587 df C 32.767415 20.083010 7.546728 -0.000059 -0.000017 -0.000264 df C 18.356377 14.281622 3.240031 0.000197 0.000073 0.000308 df C 23.240880 4.173974 7.943461 -0.000034 0.000071 0.000125 df C 19.383179 3.537845 18.509931 -0.000081 0.000161 -0.000164 df C 20.909953 14.709383 23.228456 0.000582 0.000440 0.000116 df H 5.778218 14.602043 4.446675 0.000125 0.000067 0.000156 df H 7.564518 17.458722 4.881146 -0.000381 0.000214 -0.000344 df H 4.400736 17.227642 6.075773 0.000038 0.000227 0.000163 df H 12.037420 6.251834 9.276791 -0.000393 -0.000313 0.000378 df H 14.727136 5.166054 7.510787 0.000554 -0.000188 0.000144 df H 11.738154 5.618457 5.948514 0.000050 -0.000099 -0.000450 df H 4.288373 14.269603 19.877925 -0.000028 -0.000266 0.000276 df H 5.255905 14.609416 16.634885 0.000238 -0.000203 -0.000369 df H 4.416906 17.355430 18.447394 -0.000235 0.000318 -0.000345 df H 14.164519 5.031044 20.392882 -0.000044 0.000057 0.000049 df H 11.943394 7.034691 21.973855 0.000174 0.000100 0.000069 df H 15.137732 8.091389 21.479531 -0.000044 -0.000219 -0.000303 df H 5.292996 26.131020 20.553218 -0.000025 0.000035 0.000036 df H 3.450762 26.365758 17.712142 0.000180 0.000047 0.000216 df H 6.620293 27.565817 17.770356 -0.000165 -0.000220 0.000019 df H 4.015801 20.666140 8.664018 0.000378 0.000439 0.000203 df H 4.016994 22.460780 5.772044 -0.000092 0.000007 -0.000132 df H 2.480008 23.687816 8.538702 -0.000176 -0.000124 -0.000156 df H 14.068508 22.427671 1.672259 -0.000188 0.000131 -0.000075 df H 16.874601 20.630671 2.337438 -0.000033 -0.000438 0.000032 df H 15.946309 23.143133 4.407566 -0.000118 -0.000047 0.000277 df H 16.054909 18.728554 23.955447 -0.000023 0.000050 -0.000122 df H 13.578701 17.602799 21.947895 -0.000009 0.000288 -0.000145 df H 12.815173 19.373066 24.743315 0.000120 0.000022 -0.000147 df H 11.452130 27.385325 21.628811 -0.000221 0.000090 0.000152 df H 9.179572 29.634659 20.498087 -0.000028 0.000113 -0.000036 df H 11.957447 30.713440 22.092409 -0.000306 -0.000278 -0.000149 df H 22.095634 32.896802 17.298016 0.000199 0.000042 -0.000028 df H 24.805425 31.969487 19.113534 -0.000148 0.000228 -0.000258 df H 22.177737 33.502789 20.641865 0.000005 -0.000235 0.000185 df H 21.725975 32.353708 4.470431 -0.000128 -0.000212 0.000049 df H 23.557573 29.544762 5.019453 0.000295 0.000556 -0.000183 df H 24.643329 32.537646 6.178690 0.000240 -0.000077 0.000211 df H 9.178453 29.498777 7.363761 -0.000408 0.000239 0.000169 df H 11.177114 31.772812 5.814998 -0.000167 0.000253 -0.000371 df H 11.489110 31.225454 9.153838 -0.000009 0.000366 0.000097 df H 24.522635 21.419263 1.739506 -0.000124 0.000172 0.000148 df H 21.559056 19.877547 2.343787 -0.000140 0.000009 0.000083 df H 24.180926 19.352056 4.410035 0.000006 -0.000204 -0.000126 df H 29.522605 30.134663 6.007701 0.000282 -0.000211 0.000372 df H 31.236450 30.884217 8.835815 -0.000344 -0.000202 -0.000333 df H 27.850714 31.052248 8.825282 0.000497 -0.000272 0.000109 df H 33.027663 28.611364 17.939483 -0.000299 -0.000007 0.000083 df H 32.533212 25.253455 17.925688 -0.000378 0.000151 0.000029 df H 31.962440 27.054032 20.758150 0.000101 0.000416 -0.000135 df H 20.161361 21.277500 24.041942 0.000241 -0.000095 -0.000141 df H 20.305856 23.956993 21.985948 0.000192 0.000118 0.000078 df H 22.281866 23.833430 24.738812 -0.000311 0.000084 0.000040 df H 33.185764 21.848392 20.406677 0.000261 0.000232 -0.000000 df H 32.659834 18.925236 22.026447 0.000117 -0.000139 0.000180 df H 30.090767 21.113929 21.579655 -0.000055 0.000438 0.000096 df H 29.319744 9.079821 17.315186 -0.000083 0.000095 -0.000038 df H 27.224462 7.214101 19.231112 -0.000002 0.000201 0.000258 df H 29.919608 8.733452 20.643941 -0.000261 0.000228 0.000115 df H 27.559377 7.290338 6.016811 -0.000151 -0.000200 -0.000196 df H 29.233837 9.786499 4.462308 0.000264 0.000230 -0.000203 df H 25.863038 9.985517 4.867106 -0.000220 -0.000294 -0.000152 df H 32.949678 22.148443 7.523262 0.000003 -0.000132 0.000147 df H 34.037681 19.231825 6.147389 -0.000153 0.000081 0.000203 df H 33.196090 19.357826 9.435732 -0.000081 0.000013 -0.000191 df H 18.313857 12.896688 1.698138 -0.000013 -0.000128 0.000144 df H 18.372844 16.204515 2.466227 0.000302 0.000234 0.000254 df H 16.702065 14.037672 4.457083 -0.000265 -0.000105 -0.000026 df H 23.269706 4.089169 5.871618 -0.000493 0.000068 -0.000309 df H 23.107310 2.256730 8.728039 0.000128 -0.000778 0.000294 df H 24.942963 5.111819 8.654265 0.000403 0.000290 0.000064 df H 19.292564 3.452888 20.579336 -0.000098 -0.000143 0.000010 df H 20.154339 1.760413 17.766098 0.000297 -0.000306 -0.000055 df H 17.500854 3.880925 17.721160 -0.000402 0.000025 0.000046 df H 22.509249 15.083495 21.971201 0.000457 0.000194 -0.000238 df H 21.471519 13.386277 24.722961 -0.000153 -0.000040 0.000212 df H 20.263331 16.489255 24.071840 -0.000116 -0.000105 0.000103 df binding energy -20.8321704Ha -566.87244eV -13072.645kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6931450Ha Electrostatic = -0.3960440Ha Exchange-correlation = 7.3451388Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3940425Ha ===================== Total DFT-D energy = -18979.0145804Ha Total Energy Binding E Time Iter Ef -18979.014580Ha -20.8321704Ha 207.5m 14 Df binding energy extrapolated to T=0K -20.8321704 Ha -566.87244 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 222 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.849840 11.160589 9.348031 2 S 7.612502 11.724692 11.369053 3 Au 8.382031 9.842042 4.644266 4 S 7.087546 10.211047 2.609374 5 Au 9.540952 12.839818 7.011046 6 Au 11.581515 14.087049 8.529295 7 Au 7.248121 13.388952 5.463622 8 Au 7.750121 8.147466 6.984621 9 Au 5.675950 9.309985 8.503163 10 Au 8.478348 5.897785 5.454420 11 Au 12.342640 11.902243 7.011824 12 Au 14.479406 10.765092 8.299678 13 Au 11.627457 14.221057 5.708033 14 Au 14.315120 10.701634 5.476278 15 Au 7.168920 11.072656 6.984135 16 S 4.523834 8.403861 10.398376 17 S 15.611718 10.231439 3.505544 18 Au 12.711695 8.971674 7.020996 19 Au 11.557347 10.356876 9.357748 20 S 12.653707 11.145561 11.375927 21 Au 10.699685 11.467656 4.653818 22 S 11.711995 12.429409 2.660833 23 Au 12.764382 6.595563 8.551835 24 S 11.264108 16.397891 4.670949 25 S 11.312245 15.392786 10.514243 26 Au 10.488213 6.989186 7.012797 27 S 14.005448 6.151446 10.559611 28 Au 12.872340 6.469818 5.728177 29 S 14.930649 5.738480 4.653141 30 S 16.501112 9.939703 9.363576 31 Au 8.394077 5.726693 8.283552 32 S 6.657966 4.371272 9.315223 33 S 7.383645 5.050011 3.493703 34 S 7.053444 14.724099 3.474097 35 Au 9.500790 8.402901 9.352911 36 S 9.639900 7.060583 11.385594 37 Au 10.955405 8.648415 4.653541 38 S 11.281386 7.330827 2.639870 39 Au 7.108245 13.502061 8.286679 40 Au 5.534426 9.289322 5.675260 41 S 3.832402 7.889428 4.640403 42 S 6.774334 15.650520 9.388304 43 Au 5.624407 6.407648 9.848767 44 Au 5.616759 6.476809 4.074546 45 Au 9.046947 15.501030 9.931052 46 Au 9.172390 15.530000 4.077953 47 Au 15.226912 8.058828 9.948507 48 Au 15.255238 7.991019 4.100699 49 Au 10.999096 5.286673 3.777752 50 S 10.786758 3.124261 4.701868 51 Au 11.073324 3.393204 7.013523 52 Au 10.534063 5.194275 10.262193 53 S 11.419907 3.217336 9.327757 54 Au 13.624079 13.219557 3.796936 55 S 15.575329 14.132764 4.767999 56 Au 15.181933 14.245961 7.076419 57 Au 13.842368 12.861347 10.280401 58 S 15.128664 14.634227 9.391510 59 Au 5.461733 11.501157 3.729579 60 S 3.708070 12.795948 4.639754 61 Au 3.774273 12.411215 6.955624 62 Au 5.562656 11.890939 10.211599 63 S 3.416240 12.144057 9.258456 64 Au 9.995597 9.975424 6.997971 65 C 3.259664 8.567522 3.027714 66 C 6.878436 3.339684 3.938810 67 C 2.797881 8.188323 9.797866 68 C 7.180609 3.701437 10.948844 69 C 2.834329 13.808319 9.780193 70 C 2.156612 11.938684 4.149731 71 C 8.076673 11.448214 1.677734 72 C 7.499708 10.129453 12.273574 73 C 5.923951 15.489907 11.015078 74 C 12.035942 17.038084 10.125295 75 C 12.156070 16.600303 3.070326 76 C 5.856815 16.062058 3.876025 77 C 12.292920 10.978105 1.699879 78 C 15.608730 15.902945 4.274345 79 C 16.868034 14.318659 9.889066 80 C 11.326922 12.023455 12.290458 81 C 16.838113 10.756633 10.981070 82 C 15.057684 4.700167 10.152086 83 C 14.626272 4.942269 3.022699 84 C 17.339769 10.627471 3.993557 85 C 9.713777 7.557509 1.714551 86 C 12.298544 2.208772 4.203499 87 C 10.257136 1.872147 9.795034 88 C 11.065070 7.783870 12.291969 89 H 3.057701 7.727068 2.353079 90 H 4.002970 9.238758 2.582991 91 H 2.328769 9.116476 3.215161 92 H 6.369928 3.308328 4.909067 93 H 7.793265 2.733758 3.974538 94 H 6.211564 2.973160 3.147818 95 H 2.269309 7.551149 10.518945 96 H 2.781305 7.730970 8.802802 97 H 2.337326 9.184098 9.761940 98 H 7.495541 2.662314 10.791449 99 H 6.320172 3.722598 11.628064 100 H 8.010543 4.281779 11.366478 101 H 2.800933 13.827940 10.876294 102 H 1.826065 13.952158 9.372862 103 H 3.503308 14.587202 9.403668 104 H 2.125070 10.936050 4.584801 105 H 2.125702 11.885733 3.054434 106 H 1.312364 12.535053 4.518487 107 H 7.444734 11.868213 0.884921 108 H 8.929654 10.917281 1.236919 109 H 8.438423 12.246819 2.332384 110 H 8.495892 9.910724 12.676676 111 H 7.185539 9.315000 11.614326 112 H 6.781497 10.251785 13.093598 113 H 6.060206 14.491690 11.445474 114 H 4.857620 15.681986 10.847120 115 H 6.327608 16.252853 11.690799 116 H 11.692506 17.408238 9.153716 117 H 13.126466 16.917524 10.114446 118 H 11.735953 17.728912 10.923205 119 H 11.496891 17.120845 2.365650 120 H 12.466131 15.634415 2.656180 121 H 13.040688 17.218181 3.269622 122 H 4.857028 15.610081 3.896735 123 H 5.914674 16.813448 3.077165 124 H 6.079775 16.523799 4.844002 125 H 12.976820 11.334586 0.920507 126 H 11.408561 10.518745 1.240279 127 H 12.795995 10.240667 2.333690 128 H 15.622690 15.946577 3.179138 129 H 16.529617 16.343224 4.675712 130 H 14.737963 16.432142 4.670138 131 H 17.477486 15.140482 9.493165 132 H 17.215834 13.363553 9.485865 133 H 16.913795 14.316377 10.984740 134 H 10.668933 11.259568 12.722448 135 H 10.745396 12.677495 11.634463 136 H 11.791056 12.612108 13.091216 137 H 17.561150 11.561671 10.798749 138 H 17.282840 10.014803 11.655894 139 H 15.923348 11.173010 11.419461 140 H 15.515340 4.804834 9.162802 141 H 14.406565 3.817538 10.176666 142 H 15.832774 4.621544 10.924303 143 H 14.583794 3.857881 3.183959 144 H 15.469880 5.178792 2.361352 145 H 13.686131 5.284108 2.575562 146 H 17.436219 11.720451 3.981139 147 H 18.011965 10.177044 3.253058 148 H 17.566614 10.243720 4.993175 149 H 9.691276 6.824634 0.898616 150 H 9.722490 8.575060 1.305071 151 H 8.838352 7.428416 2.358587 152 H 12.313798 2.163895 3.107126 153 H 12.227862 1.194210 4.618679 154 H 13.199248 2.705058 4.579640 155 H 10.209185 1.827190 10.890116 156 H 10.665217 0.931570 9.401414 157 H 9.261053 2.053697 9.377634 158 H 11.911382 7.981842 11.626659 159 H 11.362239 7.083713 13.082828 160 H 10.722893 8.725738 12.738269 ---------------------------------------------------------------------- Energy is -20.832170359 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.217 4.544 Dihedral: 7 39 9 40 -6.001 -5.496 Dihedral: 40 9 31 10 5.985 5.258 Dihedral: 10 31 23 28 -5.988 -5.341 Dihedral: 28 23 12 14 5.583 4.829 Dihedral: 14 12 6 13 -5.847 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658994 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 222 -18979.0145804 -0.0000756 0.001279 0.018518 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.620651Ha -20.4382405Ha 1.44E-02 207.6m 1 Ef -18978.614021Ha -20.4316105Ha 1.12E-02 207.7m 2 Ef -18978.621583Ha -20.4391728Ha 2.49E-03 207.7m 3 Ef -18978.620878Ha -20.4384683Ha 1.22E-03 207.8m 4 Ef -18978.620767Ha -20.4383574Ha 8.23E-04 207.8m 5 Ef -18978.620731Ha -20.4383210Ha 5.70E-04 207.8m 6 Ef -18978.620729Ha -20.4383194Ha 9.05E-05 207.9m 7 Ef -18978.620750Ha -20.4383399Ha 3.77E-05 207.9m 8 Ef -18978.620754Ha -20.4383437Ha 1.86E-05 208.0m 9 Ef -18978.620755Ha -20.4383451Ha 1.04E-05 208.0m 10 Ef -18978.620756Ha -20.4383463Ha 5.30E-06 208.1m 11 Ef -18978.620757Ha -20.4383472Ha 2.43E-06 208.1m 12 Ef -18978.620758Ha -20.4383478Ha 1.05E-06 208.2m 13 Ef -18978.620758Ha -20.4383479Ha 6.28E-07 208.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16885Ha -4.595eV Energy of Lowest Unoccupied Molecular Orbital: -0.11516Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.722187 21.090793 17.663917 0.000243 -0.000196 0.000209 df S 14.385390 22.157030 21.482768 0.000017 0.000176 -0.000002 df Au 15.835712 18.597918 8.777612 0.000188 -0.000079 0.000431 df S 13.392104 19.293462 4.934609 -0.000476 -0.000541 0.000150 df Au 18.032150 24.261712 13.250297 0.000070 -0.000014 -0.000173 df Au 21.887195 26.621282 16.118386 0.001362 0.003668 0.000791 df Au 13.701838 25.302990 10.324225 -0.001551 0.002300 -0.000109 df Au 14.644539 15.394593 13.202184 -0.000128 -0.000751 -0.000045 df Au 10.724678 17.592771 16.066632 -0.003552 -0.001112 0.000323 df Au 16.020909 11.141759 10.310848 -0.001305 -0.003254 0.000080 df Au 23.328692 22.494458 13.252321 0.000460 -0.000130 0.000196 df Au 27.365335 20.340196 15.688850 -0.003636 -0.000465 0.000259 df Au 21.972513 26.875124 10.786930 -0.001716 -0.003685 -0.000659 df Au 27.053223 20.219859 10.355235 0.003565 0.000126 0.000100 df Au 13.543979 20.925238 13.199595 -0.000331 -0.000282 0.000421 df S 8.539255 15.880226 19.644687 0.000495 0.000351 -0.000322 df S 29.505971 19.337293 6.631377 -0.000367 0.000159 -0.000308 df Au 24.015923 16.952370 13.268267 -0.000070 0.000756 -0.000354 df Au 21.842120 19.577062 17.682431 -0.000356 -0.000065 0.000270 df S 23.915857 21.056629 21.495723 -0.000317 -0.000579 -0.000651 df Au 20.219996 21.667730 8.798780 -0.000033 0.000052 0.000298 df S 22.130853 23.487532 5.032786 -0.000272 -0.000067 0.000263 df Au 24.119510 12.462180 16.161925 0.002945 -0.002754 0.000694 df S 21.285536 30.985877 8.824479 -0.000281 -0.000193 -0.000064 df S 21.379285 29.098435 19.864245 0.000640 -0.000412 -0.000529 df Au 19.819746 13.205206 13.250926 -0.000695 -0.000301 0.000218 df S 26.469227 11.617112 19.953567 -0.000878 0.000329 0.000418 df Au 24.325459 12.224586 10.824531 -0.002284 0.003123 -0.000580 df S 28.216730 10.844687 8.790816 0.000124 -0.000571 -0.000547 df S 31.185359 18.779477 17.697041 0.000399 0.000528 -0.000612 df Au 15.862069 10.823782 15.656056 0.001078 0.003585 0.000254 df S 12.578923 8.261756 17.601685 -0.000333 -0.000276 0.000087 df S 13.951922 9.535760 6.608963 0.000287 0.000125 -0.000213 df S 13.324121 27.833288 6.569610 -0.000055 -0.000494 0.000153 df Au 17.953079 15.883811 17.672502 -0.000256 0.000313 -0.000146 df S 18.217691 13.346837 21.514934 -0.000033 -0.000894 -0.000108 df Au 20.701726 16.344970 8.791051 -0.000062 0.000099 -0.000614 df S 21.319260 13.854564 4.986828 0.000094 -0.000275 0.000467 df Au 13.432820 25.517392 15.660477 0.002255 -0.002216 0.000411 df Au 10.456384 17.551822 10.723798 0.004278 0.000422 -0.000194 df S 7.241582 14.907419 8.767910 -0.000825 -0.000310 -0.000118 df S 12.801185 29.576861 17.739792 0.000152 -0.000154 -0.000110 df Au 10.621978 12.109182 18.607659 0.000105 0.000349 -0.000041 df Au 10.614487 12.233502 7.706042 0.000254 0.000180 -0.000057 df Au 17.097370 29.301461 18.759466 -0.000515 -0.000255 -0.000381 df Au 17.328466 29.353139 7.708715 0.000342 -0.000125 0.000390 df Au 28.774861 15.221220 18.794944 -0.000398 -0.000115 -0.000012 df Au 28.833065 15.104742 7.751061 -0.000092 -0.000118 -0.000053 df Au 20.786458 9.992123 7.136027 -0.000072 0.000435 -0.000049 df S 20.387326 5.903297 8.881978 0.000179 -0.000013 -0.000107 df Au 20.922488 6.411089 13.251166 -0.000115 -0.000206 0.000048 df Au 19.904491 9.820099 19.390542 -0.000047 0.000175 0.000115 df S 21.576707 6.082868 17.623857 0.000426 0.000017 0.000167 df Au 25.746769 24.977818 7.179237 0.000517 -0.000137 0.000323 df S 29.433248 26.708456 9.009713 -0.000212 -0.000027 0.000420 df Au 28.687980 26.920178 13.371855 0.000292 0.000072 -0.000192 df Au 26.160392 24.303533 19.428621 -0.000415 0.000012 -0.000133 df S 28.591232 27.653380 17.747490 0.000321 0.000484 0.000133 df Au 10.321426 21.734367 7.049030 0.000011 0.000099 -0.000005 df S 7.005128 24.179277 8.767566 0.000200 -0.000043 0.000064 df Au 7.130451 23.449600 13.144405 -0.000302 0.000190 -0.000011 df Au 10.512468 22.471494 19.296080 0.000016 -0.000031 -0.000192 df S 6.454310 22.948134 17.498205 0.000298 -0.000372 -0.000223 df Au 18.887486 18.850475 13.225124 0.000119 -0.000094 -0.000039 df C 6.167047 16.184471 5.714476 -0.000223 0.000350 -0.000548 df C 12.994699 6.306338 7.455136 0.000222 0.000743 -0.000316 df C 5.278857 15.474892 18.507466 0.000666 0.000009 0.000636 df C 13.568067 7.003916 20.691645 -0.000515 0.000300 0.000041 df C 5.356666 26.095515 18.477887 -0.000169 0.001065 0.000295 df C 4.076731 22.555166 7.843541 -0.000299 -0.000306 -0.000127 df C 15.259760 21.630672 3.168593 0.000528 0.000380 -0.000572 df C 14.171024 19.146694 23.193506 0.000241 -0.000070 0.000179 df C 11.204449 29.269934 20.817206 0.000334 -0.000068 0.000327 df C 22.749591 32.202345 19.127369 -0.000081 -0.000095 0.000318 df C 22.964078 31.366694 5.797635 -0.000177 0.000173 -0.000691 df C 11.061208 30.358210 7.335096 0.000309 -0.000226 -0.000452 df C 23.233242 20.749092 3.213444 0.000018 0.000251 -0.000420 df C 29.491025 30.052940 8.078383 -0.000030 0.001075 -0.000048 df C 31.877530 27.050616 18.683772 0.000531 -0.000449 0.000125 df C 21.409817 22.718181 23.229663 -0.000761 0.000326 0.000362 df C 31.813490 20.319458 20.754150 -0.000183 -0.000317 0.000025 df C 28.461175 8.873868 19.177553 0.000393 -0.000785 -0.000262 df C 27.639166 9.346883 5.708968 0.000139 0.000478 0.000675 df C 32.771566 20.086617 7.555075 -0.000034 -0.000066 -0.000280 df C 18.356249 14.281871 3.233691 -0.000247 0.000140 -0.000039 df C 23.247888 4.177227 7.943723 0.000027 0.000122 0.000063 df C 19.378639 3.539545 18.508567 -0.000505 -0.000411 -0.000093 df C 20.908664 14.710672 23.230794 0.000223 0.000309 -0.000025 df H 5.786880 14.594663 4.442469 0.000174 0.000249 0.000320 df H 7.575340 17.449361 4.877113 -0.000516 0.000019 -0.000147 df H 4.409443 17.223537 6.065194 0.000339 0.000035 0.000203 df H 12.036602 6.251125 9.290687 -0.000471 -0.000279 0.000497 df H 14.722050 5.158463 7.521188 0.000639 -0.000251 0.000141 df H 11.730314 5.612955 5.963908 -0.000011 -0.000142 -0.000495 df H 4.277670 14.270072 19.868067 -0.000097 -0.000300 0.000306 df H 5.247802 14.612441 16.625756 0.000224 -0.000268 -0.000491 df H 4.409748 17.357530 18.441280 -0.000254 0.000407 -0.000319 df H 14.171708 5.041812 20.398521 0.000047 -0.000062 0.000051 df H 11.941197 7.040231 21.974503 0.000143 0.000121 0.000138 df H 15.132361 8.106626 21.481459 0.000063 -0.000199 -0.000222 df H 5.290359 26.134994 20.548204 -0.000053 -0.000014 -0.000276 df H 3.453318 26.368504 17.705439 0.000378 -0.000002 0.000335 df H 6.624590 27.562399 17.765727 -0.000313 -0.000556 0.000092 df H 4.022778 20.658399 8.661312 0.000432 0.000423 0.000200 df H 4.013322 22.460807 5.773700 -0.000133 0.000078 -0.000093 df H 2.480881 23.678162 8.546178 -0.000154 -0.000030 -0.000148 df H 14.064117 22.418041 1.668533 -0.000127 0.000132 -0.000002 df H 16.873592 20.629207 2.337449 -0.000059 -0.000365 -0.000023 df H 15.939888 23.145288 4.400909 -0.000128 -0.000013 0.000193 df H 16.052037 18.730840 23.959161 0.000065 -0.000073 0.000007 df H 13.577551 17.605425 21.949358 -0.000050 0.000168 -0.000233 df H 12.812652 19.378421 24.742561 0.000078 0.000003 -0.000045 df H 11.466901 27.385862 21.634445 -0.000332 0.000118 0.000287 df H 9.187241 29.627013 20.505325 -0.000078 0.000069 -0.000057 df H 11.966904 30.714529 22.091254 -0.000252 -0.000309 -0.000136 df H 22.106676 32.898354 17.288528 0.000221 -0.000063 0.000147 df H 24.809254 31.970216 19.113711 -0.000400 0.000094 -0.000248 df H 22.179532 33.511267 20.630272 0.000002 -0.000361 0.000060 df H 21.719107 32.352328 4.467017 0.000030 -0.000186 0.000028 df H 23.548800 29.542301 5.012794 0.000299 0.000669 -0.000189 df H 24.636563 32.534104 6.170987 0.000151 -0.000055 0.000185 df H 9.172991 29.502044 7.369907 -0.000344 0.000212 0.000051 df H 11.169258 31.783521 5.831092 -0.000237 0.000216 -0.000182 df H 11.482561 31.226208 9.166255 0.000077 0.000387 -0.000026 df H 24.533918 21.424054 1.748319 -0.000008 0.000077 0.000181 df H 21.565952 19.882502 2.334517 -0.000242 -0.000110 -0.000066 df H 24.179446 19.352555 4.411468 0.000096 -0.000190 -0.000147 df H 29.516446 30.137734 6.008796 0.000293 -0.000154 0.000383 df H 31.229270 30.889929 8.836195 -0.000341 -0.000088 -0.000365 df H 27.843795 31.048485 8.827325 0.000616 -0.000393 0.000076 df H 33.028243 28.604576 17.934924 -0.000361 0.000159 -0.000076 df H 32.531041 25.246078 17.917120 -0.000419 0.000064 -0.000080 df H 31.964498 27.043732 20.754699 -0.000017 0.000425 0.000047 df H 20.168832 21.273634 24.045736 0.000458 0.000024 -0.000298 df H 20.311010 23.952922 21.989726 0.000318 -0.000035 0.000143 df H 22.289645 23.829929 24.741114 -0.000360 0.000031 -0.000047 df H 33.171730 21.849151 20.414870 0.000247 0.000229 0.000059 df H 32.660654 18.920180 22.027425 0.000041 -0.000024 0.000155 df H 30.081891 21.095412 21.586268 0.000028 0.000441 0.000133 df H 29.326075 9.077431 17.308750 -0.000067 0.000106 -0.000056 df H 27.230738 7.206181 19.220352 0.000021 0.000260 0.000249 df H 29.924811 8.724847 20.637732 -0.000269 0.000258 0.000134 df H 27.547827 7.298561 6.011526 -0.000118 0.000034 -0.000188 df H 29.236048 9.785751 4.460992 -0.000005 0.000160 -0.000132 df H 25.868525 10.002427 4.860556 0.000054 -0.000328 -0.000118 df H 32.952165 22.152192 7.528280 -0.000009 -0.000126 0.000077 df H 34.044947 19.235764 6.157960 -0.000014 0.000132 0.000143 df H 33.197928 19.364233 9.445945 -0.000100 -0.000030 -0.000082 df H 18.317099 12.899575 1.690109 -0.000003 0.000059 0.000173 df H 18.370896 16.204760 2.461957 0.000230 -0.000036 0.000284 df H 16.703142 14.035335 4.450803 -0.000066 -0.000026 -0.000064 df H 23.281063 4.095696 5.871170 -0.000537 0.000120 -0.000574 df H 23.110663 2.259250 8.727191 -0.000022 -0.000893 0.000469 df H 24.947252 5.115454 8.661742 0.000507 0.000403 0.000180 df H 19.290770 3.458787 20.577583 0.000055 -0.000039 -0.000173 df H 20.150740 1.762654 17.766520 0.000257 -0.000109 0.000037 df H 17.498027 3.885001 17.718521 -0.000160 0.000126 0.000040 df H 22.510599 15.084881 21.976326 0.000585 0.000150 -0.000244 df H 21.469689 13.385407 24.723831 -0.000078 -0.000050 0.000211 df H 20.263436 16.490116 24.077613 -0.000123 0.000057 0.000252 df binding energy -20.8322615Ha -566.87492eV -13072.703kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6923490Ha Electrostatic = -0.3975430Ha Exchange-correlation = 7.3456219Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3939136Ha ===================== Total DFT-D energy = -18979.0146715Ha Total Energy Binding E Time Iter Ef -18979.014672Ha -20.8322615Ha 208.5m 15 Df binding energy extrapolated to T=0K -20.8322615 Ha -566.87492 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 223 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.849000 11.160767 9.347342 2 S 7.612420 11.724995 11.368191 3 Au 8.379898 9.841594 4.644912 4 S 7.086796 10.209660 2.611283 5 Au 9.542203 12.838745 7.011755 6 Au 11.582205 14.087376 8.529483 7 Au 7.250700 13.389766 5.463345 8 Au 7.749556 8.146468 6.986295 9 Au 5.675255 9.309693 8.502096 10 Au 8.477900 5.895965 5.456266 11 Au 12.345012 11.903555 7.012826 12 Au 14.481112 10.763568 8.302182 13 Au 11.627353 14.221703 5.708197 14 Au 14.315949 10.699889 5.479755 15 Au 7.167165 11.073159 6.984925 16 S 4.518779 8.403454 10.395521 17 S 15.613887 10.232855 3.509174 18 Au 12.708679 8.970808 7.021265 19 Au 11.558352 10.359735 9.357139 20 S 12.655727 11.142688 11.375047 21 Au 10.699961 11.466069 4.656114 22 S 11.711143 12.429067 2.663236 23 Au 12.763495 6.594701 8.552523 24 S 11.263821 16.397020 4.669713 25 S 11.313430 15.398229 10.511706 26 Au 10.488158 6.987894 7.012088 27 S 14.006912 6.147511 10.558973 28 Au 12.872478 6.468972 5.728095 29 S 14.931650 5.738761 4.651899 30 S 16.502581 9.937671 9.364871 31 Au 8.393845 5.727699 8.284828 32 S 6.656480 4.371933 9.314410 33 S 7.383039 5.046107 3.497313 34 S 7.050821 14.728742 3.476488 35 Au 9.500360 8.405351 9.351885 36 S 9.640387 7.062842 11.385213 37 Au 10.954881 8.649386 4.652024 38 S 11.281666 7.331519 2.638915 39 Au 7.108342 13.503223 8.287168 40 Au 5.533280 9.288024 5.674790 41 S 3.832080 7.888666 4.639778 42 S 6.774095 15.651401 9.387494 43 Au 5.620908 6.407903 9.846749 44 Au 5.616945 6.473691 4.077862 45 Au 9.047539 15.505665 9.927082 46 Au 9.169829 15.533012 4.079276 47 Au 15.227001 8.054723 9.945856 48 Au 15.257801 7.993085 4.101685 49 Au 10.999720 5.287604 3.776223 50 S 10.788508 3.123890 4.700140 51 Au 11.071704 3.392602 7.012215 52 Au 10.533003 5.196573 10.261033 53 S 11.417902 3.218915 9.326144 54 Au 13.624603 13.217692 3.799089 55 S 15.575404 14.133506 4.767735 56 Au 15.181025 14.245545 7.076081 57 Au 13.843483 12.860876 10.281183 58 S 15.129828 14.633538 9.391567 59 Au 5.461864 11.501332 3.730186 60 S 3.706954 12.795122 4.639596 61 Au 3.773272 12.408994 6.955719 62 Au 5.562958 11.891402 10.211046 63 S 3.415474 12.143630 9.259651 64 Au 9.994827 9.975242 6.998434 65 C 3.263461 8.564453 3.023971 66 C 6.876498 3.337170 3.945088 67 C 2.793451 8.188960 9.793729 68 C 7.179912 3.706313 10.949547 69 C 2.834626 13.809152 9.778077 70 C 2.157313 11.935680 4.150623 71 C 8.075117 11.446459 1.676747 72 C 7.498983 10.131994 12.273475 73 C 5.929139 15.488982 11.015991 74 C 12.038565 17.040747 10.121768 75 C 12.152067 16.598540 3.067977 76 C 5.853339 16.064873 3.881566 77 C 12.294502 10.979946 1.700481 78 C 15.605978 15.903331 4.274896 79 C 16.868862 14.314569 9.887027 80 C 11.329587 12.021943 12.292608 81 C 16.834974 10.752594 10.982623 82 C 15.061005 4.695849 10.148324 83 C 14.626017 4.946158 3.021056 84 C 17.341966 10.629380 3.997974 85 C 9.713709 7.557641 1.711196 86 C 12.302252 2.210493 4.203637 87 C 10.254734 1.873047 9.794312 88 C 11.064388 7.784552 12.293207 89 H 3.062285 7.723163 2.350853 90 H 4.008697 9.233804 2.580857 91 H 2.333377 9.114303 3.209562 92 H 6.369496 3.307953 4.916420 93 H 7.790573 2.729741 3.980041 94 H 6.207415 2.970248 3.155964 95 H 2.263646 7.551397 10.513728 96 H 2.777017 7.732571 8.797971 97 H 2.333538 9.185209 9.758705 98 H 7.499345 2.668012 10.794432 99 H 6.319009 3.725530 11.628406 100 H 8.007700 4.289842 11.367499 101 H 2.799537 13.830043 10.873641 102 H 1.827417 13.953612 9.369315 103 H 3.505582 14.585393 9.401218 104 H 2.128763 10.931954 4.583369 105 H 2.123759 11.885747 3.055310 106 H 1.312826 12.529944 4.522442 107 H 7.442410 11.863117 0.882950 108 H 8.929120 10.916506 1.236925 109 H 8.435025 12.247959 2.328861 110 H 8.494372 9.911933 12.678642 111 H 7.184931 9.316390 11.615100 112 H 6.780164 10.254619 13.093199 113 H 6.068023 14.491974 11.448455 114 H 4.861679 15.677940 10.850951 115 H 6.332613 16.253429 11.690188 116 H 11.698349 17.409059 9.148695 117 H 13.128492 16.917910 10.114540 118 H 11.736903 17.733399 10.917070 119 H 11.493256 17.120115 2.363844 120 H 12.461488 15.633112 2.652656 121 H 13.037108 17.216306 3.265546 122 H 4.854138 15.611809 3.899987 123 H 5.910517 16.819115 3.085681 124 H 6.076310 16.524198 4.850573 125 H 12.982790 11.337121 0.925171 126 H 11.412210 10.521367 1.235373 127 H 12.795212 10.240931 2.334448 128 H 15.619431 15.948202 3.179718 129 H 16.525818 16.346246 4.675913 130 H 14.734302 16.430151 4.671219 131 H 17.477794 15.136890 9.490753 132 H 17.214686 13.359649 9.481332 133 H 16.914884 14.310927 10.982914 134 H 10.672886 11.257522 12.724456 135 H 10.748124 12.675341 11.636462 136 H 11.795172 12.610256 13.092434 137 H 17.553723 11.562073 10.803084 138 H 17.283274 10.012128 11.656411 139 H 15.918651 11.163211 11.422961 140 H 15.518691 4.803569 9.159396 141 H 14.409886 3.813347 10.170972 142 H 15.835528 4.616990 10.921017 143 H 14.577682 3.862232 3.181162 144 H 15.471050 5.178396 2.360655 145 H 13.689034 5.293056 2.572096 146 H 17.437535 11.722435 3.983794 147 H 18.015810 10.179128 3.258652 148 H 17.567587 10.247111 4.998579 149 H 9.692991 6.826161 0.894367 150 H 9.721459 8.575189 1.302812 151 H 8.838922 7.427179 2.355264 152 H 12.319808 2.167349 3.106889 153 H 12.229636 1.195544 4.618231 154 H 13.201517 2.706982 4.583596 155 H 10.208236 1.830311 10.889188 156 H 10.663312 0.932756 9.401638 157 H 9.259557 2.055854 9.376238 158 H 11.912096 7.982575 11.629371 159 H 11.361270 7.083252 13.083288 160 H 10.722949 8.726194 12.741324 ---------------------------------------------------------------------- Energy is -20.832261489 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.237 4.544 Dihedral: 7 39 9 40 -6.053 -5.496 Dihedral: 40 9 31 10 5.968 5.258 Dihedral: 10 31 23 28 -5.937 -5.341 Dihedral: 28 23 12 14 5.617 4.829 Dihedral: 14 12 6 13 -5.856 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658994 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 223 -18979.0146715 -0.0000911 0.001075 0.021229 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.620817Ha -20.4384068Ha 1.44E-02 208.6m 1 Ef -18978.614200Ha -20.4317900Ha 1.12E-02 208.6m 2 Ef -18978.621784Ha -20.4393736Ha 2.49E-03 208.6m 3 Ef -18978.621072Ha -20.4386618Ha 1.22E-03 208.7m 4 Ef -18978.620958Ha -20.4385482Ha 8.25E-04 208.7m 5 Ef -18978.620920Ha -20.4385103Ha 5.65E-04 208.8m 6 Ef -18978.620918Ha -20.4385081Ha 9.03E-05 208.8m 7 Ef -18978.620938Ha -20.4385284Ha 3.78E-05 208.9m 8 Ef -18978.620942Ha -20.4385322Ha 1.86E-05 208.9m 9 Ef -18978.620944Ha -20.4385336Ha 1.04E-05 209.0m 10 Ef -18978.620945Ha -20.4385348Ha 5.46E-06 209.0m 11 Ef -18978.620946Ha -20.4385357Ha 2.46E-06 209.1m 12 Ef -18978.620946Ha -20.4385362Ha 1.07E-06 209.1m 13 Ef -18978.620946Ha -20.4385364Ha 6.32E-07 209.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16881Ha -4.593eV Energy of Lowest Unoccupied Molecular Orbital: -0.11518Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.719928 21.092752 17.661963 0.000127 -0.000194 0.000145 df S 14.384626 22.154792 21.481936 -0.000124 -0.000271 0.000131 df Au 15.831428 18.596446 8.777427 -0.000074 -0.000053 0.000124 df S 13.391581 19.292966 4.937745 -0.000462 -0.000514 0.000367 df Au 18.034363 24.260049 13.252083 0.000201 -0.000134 -0.000123 df Au 21.888146 26.621582 16.117949 0.001350 0.003454 0.000495 df Au 13.706511 25.305106 10.323320 -0.001455 0.002329 -0.000184 df Au 14.643615 15.393140 13.205866 -0.000087 -0.000807 0.000176 df Au 10.722607 17.593633 16.063147 -0.003375 -0.001037 0.000094 df Au 16.019485 11.137106 10.314927 -0.001376 -0.003347 -0.000003 df Au 23.332832 22.497760 13.253838 0.000422 0.000048 0.000222 df Au 27.367847 20.338205 15.695077 -0.003366 -0.000350 0.000488 df Au 21.973446 26.876957 10.787253 -0.001698 -0.003575 -0.000636 df Au 27.056027 20.217764 10.362743 0.003601 0.000132 0.000072 df Au 13.541092 20.926476 13.199409 -0.000361 -0.000291 0.000587 df S 8.525125 15.880504 19.636881 0.000336 0.000280 -0.000263 df S 29.513269 19.343456 6.640426 -0.000497 -0.000036 -0.000113 df Au 24.010710 16.949241 13.269599 -0.000340 0.000488 -0.000366 df Au 21.845236 19.583167 17.680460 -0.000143 0.000109 0.000328 df S 23.919071 21.054604 21.494563 -0.000176 -0.000849 -0.000833 df Au 20.219422 21.665654 8.802231 -0.000024 -0.000011 0.000353 df S 22.130345 23.485310 5.036030 -0.000322 -0.000051 0.000293 df Au 24.116822 12.459276 16.162152 0.002791 -0.002672 0.000577 df S 21.284636 30.982311 8.818737 0.000013 -0.000252 -0.000255 df S 21.382954 29.110929 19.859816 0.000886 0.000269 -0.000493 df Au 19.820609 13.203265 13.248690 -0.000497 -0.000400 0.000143 df S 26.473079 11.606335 19.950547 -0.000897 0.000586 0.000575 df Au 24.325060 12.222352 10.823965 -0.002448 0.003096 -0.000452 df S 28.216767 10.848842 8.784272 0.000150 -0.000824 -0.000548 df S 31.185000 18.774734 17.704147 0.000518 0.000682 -0.000195 df Au 15.863712 10.824306 15.659453 0.001149 0.003542 0.000344 df S 12.577851 8.265748 17.604852 -0.000413 -0.000278 -0.000061 df S 13.950637 9.524371 6.617884 0.000253 0.000142 -0.000065 df S 13.316275 27.844586 6.574786 0.000096 -0.000296 0.000251 df Au 17.952312 15.889245 17.670640 -0.000442 0.000423 -0.000238 df S 18.221613 13.353347 21.513460 0.000322 -0.000657 0.000044 df Au 20.701445 16.347445 8.787697 0.000038 0.000232 -0.000716 df S 21.317651 13.854971 4.984670 0.000279 -0.000334 0.000622 df Au 13.432326 25.518237 15.662113 0.002149 -0.002154 0.000555 df Au 10.453374 17.549772 10.721568 0.003982 0.000294 -0.000335 df S 7.243990 14.906771 8.763227 -0.000692 -0.000089 0.000007 df S 12.802064 29.575941 17.742732 -0.000016 -0.000110 0.000055 df Au 10.613826 12.111147 18.605199 0.000163 0.000322 0.000026 df Au 10.615596 12.225131 7.711994 0.000352 0.000044 -0.000036 df Au 17.101132 29.310084 18.754147 -0.000536 -0.000228 -0.000367 df Au 17.321383 29.358843 7.709133 0.000129 -0.000194 0.000273 df Au 28.774128 15.211938 18.790802 -0.000514 -0.000252 -0.000105 df Au 28.838585 15.112249 7.751289 0.000014 0.000376 -0.000206 df Au 20.787252 9.992466 7.133873 -0.000018 0.000543 -0.000125 df S 20.393299 5.901452 8.879366 0.000112 -0.000183 0.000010 df Au 20.919886 6.409176 13.249313 -0.000127 -0.000267 0.000155 df Au 19.902882 9.823716 19.388330 -0.000126 0.000186 0.000040 df S 21.569733 6.083862 17.621419 0.000471 0.000171 0.000095 df Au 25.746819 24.973956 7.182173 0.000596 -0.000268 0.000351 df S 29.431073 26.712801 9.007642 -0.000267 0.000245 0.000260 df Au 28.686717 26.919864 13.370748 0.000237 0.000084 -0.000150 df Au 26.163330 24.304034 19.430449 -0.000351 0.000083 -0.000089 df S 28.596594 27.649945 17.747026 0.000451 0.000503 0.000136 df Au 10.322042 21.735284 7.049925 0.000140 0.000044 -0.000079 df S 7.001279 24.175480 8.767080 -0.000134 -0.000026 -0.000145 df Au 7.129285 23.446047 13.145025 -0.000316 0.000154 -0.000059 df Au 10.512797 22.471885 19.296250 0.000183 -0.000014 -0.000141 df S 6.453159 22.951475 17.501295 0.000137 -0.000130 0.000034 df Au 18.886055 18.850251 13.225699 0.000128 -0.000112 0.000125 df C 6.178851 16.178286 5.703262 -0.000293 0.000423 -0.000786 df C 12.991553 6.297716 7.471790 0.000244 0.000567 -0.000267 df C 5.266951 15.476641 18.493091 0.000501 0.000038 0.000502 df C 13.567699 7.017116 20.698860 -0.000381 0.000378 -0.000201 df C 5.362654 26.101711 18.472813 -0.000051 0.000958 0.000125 df C 4.078317 22.543586 7.847357 0.000054 -0.000303 0.000027 df C 15.256813 21.628798 3.168867 0.000415 0.000297 -0.000408 df C 14.168434 19.148043 23.191325 0.000247 0.000600 -0.000238 df C 11.217534 29.264551 20.823838 0.000531 -0.000268 -0.000174 df C 22.755932 32.208662 19.117142 -0.000147 -0.000287 0.000307 df C 22.955045 31.359450 5.789787 -0.000416 -0.000160 -0.000116 df C 11.052245 30.365477 7.350270 0.000095 -0.000074 -0.000351 df C 23.238287 20.750049 3.215836 -0.000099 0.000290 -0.000108 df C 29.479486 30.056070 8.080159 -0.000130 0.000446 0.000231 df C 31.881733 27.037755 18.678632 0.000391 -0.000544 0.000047 df C 21.413298 22.717937 23.230282 -0.000934 0.000576 0.000540 df C 31.802747 20.310829 20.761875 -0.000232 -0.000323 -0.000493 df C 28.466923 8.863925 19.167843 0.000535 -0.000944 -0.000205 df C 27.636121 9.358830 5.699352 0.000082 0.000381 0.000462 df C 32.778151 20.092151 7.567991 -0.000113 -0.000081 -0.000191 df C 18.353401 14.280767 3.229799 -0.000629 0.000102 -0.000246 df C 23.260288 4.182695 7.945643 0.000335 0.000140 0.000009 df C 19.367759 3.542299 18.506026 -0.000922 -0.000770 -0.000090 df C 20.911098 14.712036 23.230176 -0.000106 0.000062 -0.000265 df H 5.802467 14.586450 4.432868 0.000166 0.000263 0.000315 df H 7.591310 17.440805 4.870328 -0.000502 -0.000074 -0.000002 df H 4.420686 17.218182 6.047579 0.000376 -0.000014 0.000238 df H 12.035720 6.249646 9.308110 -0.000397 -0.000170 0.000355 df H 14.717331 5.148458 7.538588 0.000502 -0.000148 0.000127 df H 11.724737 5.602848 5.983816 0.000062 -0.000081 -0.000430 df H 4.262801 14.272959 19.852158 -0.000068 -0.000208 0.000287 df H 5.238933 14.614631 16.611540 0.000257 -0.000243 -0.000380 df H 4.399795 17.359663 18.427306 -0.000170 0.000274 -0.000235 df H 14.176817 5.055293 20.411939 0.000107 -0.000232 0.000060 df H 11.939132 7.053018 21.981033 -0.000081 0.000148 0.000337 df H 15.128739 8.125701 21.488079 0.000177 -0.000113 -0.000132 df H 5.293168 26.145754 20.542796 -0.000051 -0.000011 -0.000354 df H 3.461236 26.377849 17.697469 0.000486 -0.000037 0.000373 df H 6.634261 27.564507 17.760310 -0.000444 -0.000694 0.000175 df H 4.028718 20.645061 8.661573 0.000355 0.000385 0.000147 df H 4.009401 22.452504 5.777393 -0.000167 0.000090 -0.000120 df H 2.481654 23.662235 8.555231 -0.000088 0.000028 -0.000106 df H 14.060701 22.409331 1.665969 -0.000060 0.000112 0.000094 df H 16.873974 20.630683 2.340214 -0.000051 -0.000275 -0.000075 df H 15.933303 23.149522 4.395401 -0.000112 -0.000028 0.000035 df H 16.048161 18.728850 23.960228 0.000205 -0.000185 0.000124 df H 13.574611 17.605076 21.948847 -0.000082 0.000079 -0.000237 df H 12.809066 19.379632 24.740043 0.000020 -0.000018 0.000032 df H 11.484609 27.381687 21.643265 -0.000383 0.000052 0.000446 df H 9.198210 29.618437 20.519614 -0.000185 0.000064 -0.000100 df H 11.982658 30.710832 22.095856 -0.000088 -0.000139 0.000032 df H 22.116037 32.900095 17.276021 0.000181 -0.000165 0.000287 df H 24.814720 31.971911 19.108254 -0.000535 -0.000050 -0.000192 df H 22.185084 33.521920 20.615709 -0.000026 -0.000444 0.000031 df H 21.709149 32.345055 4.458529 -0.000016 0.000029 -0.000223 df H 23.539404 29.534984 5.004054 0.000311 0.000591 -0.000268 df H 24.627388 32.529563 6.157343 0.000163 0.000114 0.000168 df H 9.165806 29.506797 7.382944 -0.000158 0.000224 -0.000068 df H 11.157352 31.795488 5.851270 -0.000272 0.000115 -0.000018 df H 11.476545 31.227906 9.182679 0.000149 0.000311 -0.000251 df H 24.548719 21.425920 1.759065 0.000182 0.000021 0.000159 df H 21.575584 19.885821 2.325040 -0.000291 -0.000165 -0.000196 df H 24.178858 19.350723 4.414321 0.000123 -0.000058 -0.000309 df H 29.503892 30.146101 6.009967 0.000251 -0.000026 0.000147 df H 31.215319 30.898802 8.838735 -0.000234 0.000070 -0.000286 df H 27.830534 31.048505 8.829727 0.000657 -0.000311 0.000032 df H 33.033380 28.591669 17.929990 -0.000374 0.000268 -0.000263 df H 32.532746 25.233792 17.907758 -0.000330 0.000018 -0.000097 df H 31.969506 27.026055 20.750144 -0.000106 0.000349 0.000286 df H 20.172332 21.272785 24.044849 0.000497 0.000015 -0.000392 df H 20.314894 23.952448 21.990237 0.000342 -0.000126 0.000196 df H 22.294835 23.828675 24.741072 -0.000340 0.000002 -0.000129 df H 33.154141 21.847800 20.429821 0.000200 0.000184 0.000138 df H 32.653880 18.912769 22.033826 -0.000041 0.000010 0.000148 df H 30.067388 21.075905 21.595545 0.000106 0.000387 0.000138 df H 29.331140 9.072964 17.299068 -0.000027 0.000119 -0.000136 df H 27.237216 7.195172 19.206718 -0.000045 0.000135 0.000210 df H 29.931158 8.713571 20.627495 -0.000203 0.000276 0.000177 df H 27.536559 7.311069 5.998723 -0.000070 0.000221 -0.000163 df H 29.234858 9.793424 4.453510 -0.000254 0.000111 -0.000034 df H 25.870130 10.023655 4.850444 0.000325 -0.000341 -0.000029 df H 32.957753 22.157850 7.539310 -0.000025 -0.000111 -0.000012 df H 34.055099 19.242260 6.172670 0.000172 0.000139 -0.000004 df H 33.201012 19.370716 9.460248 -0.000136 -0.000078 0.000013 df H 18.318332 12.902585 1.683317 0.000041 0.000257 0.000231 df H 18.364277 16.204576 2.461750 0.000160 -0.000239 0.000293 df H 16.701904 14.029364 4.446839 0.000147 0.000065 -0.000137 df H 23.298215 4.103870 5.873186 -0.000553 0.000181 -0.000567 df H 23.122154 2.264755 8.728085 -0.000107 -0.000734 0.000535 df H 24.955832 5.121809 8.669742 0.000367 0.000258 0.000126 df H 19.282216 3.464786 20.574644 0.000182 0.000086 -0.000343 df H 20.136871 1.764669 17.764364 0.000142 0.000049 0.000078 df H 17.489048 3.890824 17.715434 0.000192 0.000076 0.000095 df H 22.514388 15.087241 21.978164 0.000541 0.000073 -0.000089 df H 21.473446 13.384398 24.720389 0.000002 -0.000000 0.000116 df H 20.267691 16.490737 24.080925 -0.000144 0.000161 0.000316 df binding energy -20.8323526Ha -566.87740eV -13072.760kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7074033Ha Electrostatic = -0.3837056Ha Exchange-correlation = 7.3466502Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3938162Ha ===================== Total DFT-D energy = -18979.0147626Ha Total Energy Binding E Time Iter Ef -18979.014763Ha -20.8323526Ha 209.4m 15 Df binding energy extrapolated to T=0K -20.8323526 Ha -566.87740 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 224 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.847805 11.161804 9.346308 2 S 7.612016 11.723811 11.367751 3 Au 8.377631 9.840815 4.644814 4 S 7.086519 10.209398 2.612942 5 Au 9.543374 12.837865 7.012701 6 Au 11.582708 14.087534 8.529251 7 Au 7.253173 13.390886 5.462866 8 Au 7.749067 8.145699 6.988243 9 Au 5.674160 9.310150 8.500251 10 Au 8.477146 5.893503 5.458424 11 Au 12.347203 11.905302 7.013629 12 Au 14.482441 10.762514 8.305477 13 Au 11.627847 14.222673 5.708369 14 Au 14.317433 10.698780 5.483727 15 Au 7.165637 11.073814 6.984826 16 S 4.511302 8.403601 10.391390 17 S 15.617749 10.236116 3.513962 18 Au 12.705920 8.969152 7.021969 19 Au 11.560001 10.362966 9.356096 20 S 12.657427 11.141617 11.374433 21 Au 10.699658 11.464971 4.657940 22 S 11.710874 12.427891 2.664953 23 Au 12.762072 6.593165 8.552642 24 S 11.263344 16.395133 4.666675 25 S 11.315372 15.404840 10.509362 26 Au 10.488615 6.986867 7.010905 27 S 14.008950 6.141808 10.557375 28 Au 12.872268 6.467790 5.727796 29 S 14.931670 5.740960 4.648437 30 S 16.502391 9.935162 9.368631 31 Au 8.394715 5.727976 8.286626 32 S 6.655912 4.374045 9.316086 33 S 7.382359 5.040080 3.502033 34 S 7.046669 14.734720 3.479227 35 Au 9.499955 8.408227 9.350900 36 S 9.642463 7.066287 11.384433 37 Au 10.954733 8.650695 4.650249 38 S 11.280815 7.331735 2.637774 39 Au 7.108081 13.503670 8.288033 40 Au 5.531687 9.286940 5.673610 41 S 3.833355 7.888324 4.637300 42 S 6.774561 15.650914 9.389049 43 Au 5.616595 6.408943 9.845447 44 Au 5.617532 6.469261 4.081011 45 Au 9.049529 15.510229 9.924267 46 Au 9.166081 15.536031 4.079497 47 Au 15.226613 8.049811 9.943664 48 Au 15.260722 7.997058 4.101805 49 Au 11.000140 5.287785 3.775083 50 S 10.791669 3.122914 4.698758 51 Au 11.070327 3.391590 7.011234 52 Au 10.532151 5.198486 10.259862 53 S 11.414211 3.219441 9.324853 54 Au 13.624630 13.215648 3.800643 55 S 15.574253 14.135805 4.766639 56 Au 15.180357 14.245379 7.075495 57 Au 13.845038 12.861141 10.282151 58 S 15.132666 14.631721 9.391322 59 Au 5.462190 11.501817 3.730660 60 S 3.704917 12.793113 4.639339 61 Au 3.772655 12.407114 6.956048 62 Au 5.563133 11.891610 10.211136 63 S 3.414865 12.145398 9.261286 64 Au 9.994070 9.975123 6.998738 65 C 3.269707 8.561180 3.018037 66 C 6.874834 3.332608 3.953901 67 C 2.787151 8.189886 9.786122 68 C 7.179717 3.713298 10.953365 69 C 2.837794 13.812430 9.775392 70 C 2.158152 11.929552 4.152642 71 C 8.073558 11.445467 1.676892 72 C 7.497612 10.132708 12.272321 73 C 5.936063 15.486133 11.019501 74 C 12.041921 17.044090 10.116356 75 C 12.147287 16.594707 3.063823 76 C 5.848596 16.068718 3.889595 77 C 12.297172 10.980453 1.701747 78 C 15.599872 15.904987 4.275836 79 C 16.871086 14.307764 9.884306 80 C 11.331429 12.021814 12.292936 81 C 16.829289 10.748028 10.986711 82 C 15.064047 4.690587 10.143186 83 C 14.624406 4.952479 3.015967 84 C 17.345451 10.632308 4.004808 85 C 9.712202 7.557057 1.709136 86 C 12.308815 2.213387 4.204653 87 C 10.248977 1.874504 9.792967 88 C 11.065677 7.785274 12.292880 89 H 3.070533 7.718817 2.345773 90 H 4.017148 9.229277 2.577267 91 H 2.339326 9.111470 3.200241 92 H 6.369029 3.307170 4.925640 93 H 7.788076 2.724447 3.989249 94 H 6.204464 2.964899 3.166499 95 H 2.255777 7.552925 10.505310 96 H 2.772324 7.733730 8.790448 97 H 2.328271 9.186338 9.751310 98 H 7.502048 2.675146 10.801533 99 H 6.317916 3.732297 11.631862 100 H 8.005784 4.299936 11.371002 101 H 2.801024 13.835737 10.870779 102 H 1.831607 13.958557 9.365097 103 H 3.510700 14.586509 9.398351 104 H 2.131906 10.924896 4.583507 105 H 2.121683 11.881354 3.057265 106 H 1.313235 12.521516 4.527233 107 H 7.440602 11.858507 0.881593 108 H 8.929323 10.917287 1.238388 109 H 8.431541 12.250199 2.325946 110 H 8.492321 9.910881 12.679206 111 H 7.183375 9.316205 11.614830 112 H 6.778266 10.255260 13.091867 113 H 6.077393 14.489765 11.453122 114 H 4.867483 15.673402 10.858512 115 H 6.340950 16.251472 11.692623 116 H 11.703303 17.409981 9.142077 117 H 13.131384 16.918807 10.111652 118 H 11.739841 17.739036 10.909364 119 H 11.487987 17.116266 2.359352 120 H 12.456516 15.629240 2.648032 121 H 13.032252 17.213904 3.258326 122 H 4.850336 15.614325 3.906885 123 H 5.904217 16.825448 3.096359 124 H 6.073126 16.525096 4.859264 125 H 12.990623 11.338109 0.930857 126 H 11.417307 10.523124 1.230358 127 H 12.794901 10.239961 2.335958 128 H 15.612787 15.952629 3.180337 129 H 16.518436 16.350942 4.677257 130 H 14.727285 16.430161 4.672490 131 H 17.480512 15.130060 9.488142 132 H 17.215588 13.353148 9.476377 133 H 16.917534 14.301573 10.980503 134 H 10.674738 11.257073 12.723986 135 H 10.750179 12.675089 11.636732 136 H 11.797919 12.609592 13.092412 137 H 17.544416 11.561358 10.810996 138 H 17.279689 10.008206 11.659799 139 H 15.910976 11.152888 11.427870 140 H 15.521371 4.801206 9.154273 141 H 14.413314 3.807521 10.163757 142 H 15.838886 4.611023 10.915600 143 H 14.571720 3.868851 3.174388 144 H 15.470421 5.182457 2.356696 145 H 13.689883 5.304290 2.566744 146 H 17.440492 11.725429 3.989631 147 H 18.021183 10.182566 3.266436 148 H 17.569219 10.250541 5.006147 149 H 9.693644 6.827754 0.890773 150 H 9.717957 8.575092 1.302702 151 H 8.838267 7.424020 2.353166 152 H 12.328885 2.171675 3.107956 153 H 12.235717 1.198457 4.618704 154 H 13.206057 2.710344 4.587830 155 H 10.203709 1.833486 10.887633 156 H 10.655973 0.933822 9.400497 157 H 9.254806 2.058935 9.374604 158 H 11.914101 7.983824 11.630343 159 H 11.363258 7.082719 13.081467 160 H 10.725200 8.726522 12.743076 ---------------------------------------------------------------------- Energy is -20.832352577 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.246 4.544 Dihedral: 7 39 9 40 -6.099 -5.496 Dihedral: 40 9 31 10 5.936 5.258 Dihedral: 10 31 23 28 -5.887 -5.341 Dihedral: 28 23 12 14 5.633 4.829 Dihedral: 14 12 6 13 -5.866 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 224 -18979.0147626 -0.0000911 0.000958 0.023603 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.620923Ha -20.4385128Ha 1.44E-02 209.5m 1 Ef -18978.614337Ha -20.4319273Ha 1.12E-02 209.5m 2 Ef -18978.621929Ha -20.4395190Ha 2.49E-03 209.6m 3 Ef -18978.621214Ha -20.4388041Ha 1.23E-03 209.6m 4 Ef -18978.621099Ha -20.4386890Ha 8.25E-04 209.7m 5 Ef -18978.621060Ha -20.4386504Ha 5.63E-04 209.7m 6 Ef -18978.621058Ha -20.4386483Ha 9.02E-05 209.8m 7 Ef -18978.621078Ha -20.4386684Ha 3.78E-05 209.8m 8 Ef -18978.621082Ha -20.4386723Ha 1.86E-05 209.9m 9 Ef -18978.621084Ha -20.4386737Ha 1.04E-05 209.9m 10 Ef -18978.621085Ha -20.4386748Ha 5.52E-06 210.0m 11 Ef -18978.621086Ha -20.4386757Ha 2.47E-06 210.0m 12 Ef -18978.621086Ha -20.4386763Ha 1.07E-06 210.1m 13 Ef -18978.621086Ha -20.4386764Ha 6.33E-07 210.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16876Ha -4.592eV Energy of Lowest Unoccupied Molecular Orbital: -0.11523Ha -3.135eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.717540 21.095628 17.659884 -0.000033 -0.000132 0.000090 df S 14.384141 22.152728 21.481212 -0.000198 -0.000588 0.000213 df Au 15.827397 18.594446 8.776409 -0.000332 -0.000009 -0.000187 df S 13.390968 19.292162 4.940293 -0.000293 -0.000318 0.000417 df Au 18.035947 24.259035 13.253648 0.000302 -0.000242 -0.000034 df Au 21.889315 26.621810 16.116964 0.001345 0.003229 0.000141 df Au 13.709516 25.308009 10.322268 -0.001401 0.002373 -0.000237 df Au 14.642469 15.392694 13.209716 -0.000075 -0.000773 0.000368 df Au 10.719695 17.595133 16.059454 -0.003237 -0.000988 -0.000115 df Au 16.018149 11.132484 10.319110 -0.001464 -0.003469 -0.000150 df Au 23.335693 22.500890 13.254467 0.000363 0.000265 0.000277 df Au 27.369057 20.337300 15.700421 -0.003158 -0.000236 0.000673 df Au 21.974476 26.878990 10.788026 -0.001656 -0.003503 -0.000562 df Au 27.059138 20.216661 10.369291 0.003702 0.000141 -0.000024 df Au 13.539370 20.927933 13.197848 -0.000327 -0.000241 0.000704 df S 8.508606 15.882026 19.628399 0.000187 0.000213 -0.000151 df S 29.522143 19.351592 6.649788 -0.000532 -0.000167 0.000093 df Au 24.006766 16.945294 13.271310 -0.000576 0.000143 -0.000336 df Au 21.848803 19.589287 17.677955 0.000062 0.000268 0.000339 df S 23.923074 21.054412 21.493682 -0.000146 -0.000833 -0.000778 df Au 20.217690 21.663620 8.804462 -0.000059 -0.000065 0.000409 df S 22.130132 23.482849 5.038113 -0.000271 -0.000043 0.000328 df Au 24.113889 12.456092 16.161859 0.002604 -0.002551 0.000389 df S 21.282719 30.978123 8.811648 0.000272 -0.000293 -0.000399 df S 21.386935 29.122881 19.855762 0.000837 0.000774 -0.000405 df Au 19.821934 13.201872 13.246758 -0.000171 -0.000467 0.000054 df S 26.478075 11.593637 19.945947 -0.000656 0.000526 0.000608 df Au 24.324079 12.219389 10.823778 -0.002607 0.003070 -0.000274 df S 28.215273 10.855779 8.775989 0.000187 -0.000811 -0.000389 df S 31.181730 18.769531 17.713081 0.000534 0.000614 0.000167 df Au 15.865718 10.823929 15.662905 0.001184 0.003394 0.000481 df S 12.577704 8.271913 17.611153 -0.000462 -0.000204 -0.000185 df S 13.949173 9.511557 6.627982 0.000206 0.000167 0.000103 df S 13.306400 27.856345 6.579873 0.000253 -0.000063 0.000308 df Au 17.951967 15.894529 17.669337 -0.000609 0.000440 -0.000229 df S 18.225399 13.360616 21.511279 0.000635 -0.000245 0.000164 df Au 20.701556 16.348977 8.785244 0.000127 0.000325 -0.000770 df S 21.316206 13.854925 4.982418 0.000303 -0.000287 0.000562 df Au 13.431669 25.518286 15.663005 0.002078 -0.002181 0.000617 df Au 10.450125 17.548583 10.719263 0.003668 0.000160 -0.000480 df S 7.248083 14.906824 8.756420 -0.000449 0.000145 0.000019 df S 12.804104 29.573806 17.747960 -0.000194 -0.000040 0.000208 df Au 10.604944 12.114420 18.604208 0.000229 0.000256 0.000071 df Au 10.616747 12.216217 7.717857 0.000375 -0.000045 0.000020 df Au 17.106858 29.317880 18.750472 -0.000314 -0.000205 -0.000308 df Au 17.313108 29.363851 7.708172 -0.000114 -0.000275 0.000144 df Au 28.772765 15.202840 18.787394 -0.000556 -0.000227 -0.000224 df Au 28.843368 15.121189 7.751311 0.000079 0.000698 -0.000289 df Au 20.788210 9.991261 7.132567 0.000023 0.000474 -0.000110 df S 20.400506 5.898908 8.877338 0.000048 -0.000256 0.000141 df Au 20.918185 6.405862 13.247765 -0.000113 -0.000340 0.000240 df Au 19.900990 9.826344 19.386024 -0.000163 0.000091 -0.000076 df S 21.561285 6.083609 17.619497 0.000321 0.000202 0.000049 df Au 25.745305 24.971417 7.183924 0.000561 -0.000384 0.000316 df S 29.427680 26.718354 9.004490 -0.000274 0.000456 0.000067 df Au 28.686667 26.920523 13.369644 0.000188 0.000137 -0.000018 df Au 26.167270 24.305139 19.432254 -0.000267 0.000154 -0.000050 df S 28.603677 27.645540 17.746420 0.000471 0.000405 0.000119 df Au 10.321989 21.735720 7.050355 0.000222 -0.000001 -0.000130 df S 6.996691 24.170742 8.766000 -0.000384 0.000004 -0.000330 df Au 7.127809 23.444050 13.145364 -0.000337 0.000132 -0.000086 df Au 10.513203 22.472821 19.296362 0.000313 0.000015 -0.000098 df S 6.452552 22.957180 17.503938 -0.000058 0.000224 0.000278 df Au 18.884460 18.850177 13.225850 0.000093 -0.000124 0.000254 df C 6.192722 16.172138 5.690505 -0.000328 0.000327 -0.000685 df C 12.988756 6.287662 7.491373 0.000178 0.000141 -0.000098 df C 5.253381 15.478708 18.475285 0.000147 0.000026 0.000144 df C 13.567838 7.031782 20.709301 -0.000188 0.000211 -0.000250 df C 5.371636 26.109528 18.468163 0.000079 0.000186 0.000084 df C 4.079677 22.529147 7.851349 0.000400 0.000001 -0.000018 df C 15.253509 21.625362 3.170211 0.000120 -0.000052 -0.000089 df C 14.165429 19.148202 23.189042 0.000208 0.000990 -0.000498 df C 11.231320 29.257569 20.833160 0.000394 -0.000304 -0.000500 df C 22.762803 32.215352 19.104864 -0.000209 -0.000394 0.000184 df C 22.945879 31.350684 5.780334 -0.000446 -0.000196 0.000352 df C 11.042804 30.373601 7.368557 -0.000123 0.000083 -0.000186 df C 23.244546 20.750785 3.217790 -0.000231 0.000351 0.000149 df C 29.465310 30.060585 8.081314 -0.000042 -0.000517 0.000222 df C 31.887388 27.023026 18.673674 0.000053 -0.000223 0.000139 df C 21.417183 22.716679 23.228400 -0.000618 0.000432 0.000443 df C 31.789286 20.302050 20.772574 -0.000105 -0.000186 -0.000676 df C 28.472189 8.854469 19.156847 0.000388 -0.000683 -0.000055 df C 27.631633 9.373050 5.686367 0.000075 0.000083 0.000026 df C 32.785507 20.098387 7.583230 -0.000207 -0.000113 -0.000089 df C 18.351321 14.279848 3.228191 -0.000551 0.000090 -0.000236 df C 23.274666 4.189064 7.948289 0.000406 -0.000131 -0.000089 df C 19.355162 3.546322 18.503213 -0.000684 -0.000813 -0.000039 df C 20.914427 14.712980 23.228172 -0.000370 -0.000172 -0.000351 df H 5.819411 14.578480 4.420970 0.000107 0.000203 0.000200 df H 7.609842 17.432291 4.861107 -0.000332 -0.000025 0.000039 df H 4.433582 17.213657 6.026799 0.000261 0.000013 0.000227 df H 12.034560 6.248715 9.327411 -0.000214 -0.000009 0.000024 df H 14.713154 5.138309 7.560524 0.000244 0.000060 0.000100 df H 11.721198 5.590926 6.006088 0.000248 0.000068 -0.000283 df H 4.246286 14.277240 19.833212 0.000045 -0.000018 0.000220 df H 5.230431 14.616162 16.595055 0.000326 -0.000143 -0.000071 df H 4.388206 17.361654 18.409059 -0.000033 0.000019 -0.000110 df H 14.180864 5.070680 20.428361 0.000056 -0.000156 0.000103 df H 11.937245 7.068175 21.989286 -0.000150 0.000175 0.000360 df H 15.125361 8.145942 21.497925 0.000200 -0.000061 -0.000092 df H 5.298475 26.158441 20.538270 -0.000035 0.000038 -0.000273 df H 3.471816 26.391665 17.689149 0.000301 -0.000005 0.000278 df H 6.648447 27.569863 17.756341 -0.000237 -0.000390 0.000090 df H 4.035469 20.628065 8.662427 0.000248 0.000070 0.000186 df H 4.005087 22.440240 5.781525 -0.000197 0.000065 -0.000078 df H 2.481232 23.641855 8.564728 -0.000048 0.000053 -0.000051 df H 14.058068 22.397955 1.662602 -0.000070 0.000104 0.000117 df H 16.875493 20.631268 2.345689 0.000012 -0.000206 -0.000140 df H 15.925621 23.153151 4.390819 -0.000030 0.000034 -0.000025 df H 16.044141 18.726389 23.959909 0.000268 -0.000227 0.000175 df H 13.570834 17.604555 21.947708 -0.000088 0.000066 -0.000192 df H 12.805613 19.380348 24.737334 0.000023 -0.000029 0.000022 df H 11.504242 27.375551 21.653546 -0.000384 -0.000041 0.000573 df H 9.210802 29.608170 20.536481 -0.000028 0.000029 -0.000121 df H 11.999613 30.705219 22.102376 0.000028 -0.000069 0.000076 df H 22.123822 32.901253 17.261554 0.000078 -0.000235 0.000342 df H 24.821247 31.974401 19.100004 -0.000488 -0.000185 -0.000099 df H 22.191863 33.533110 20.599655 -0.000074 -0.000469 0.000099 df H 21.698896 32.335637 4.449025 0.000043 0.000141 -0.000335 df H 23.528660 29.525365 4.994268 0.000299 0.000456 -0.000363 df H 24.617456 32.522960 6.141673 -0.000047 0.000146 0.000096 df H 9.157838 29.513047 7.400738 0.000022 0.000235 -0.000165 df H 11.144597 31.807868 5.873972 -0.000270 -0.000006 0.000064 df H 11.472117 31.229391 9.202232 0.000209 0.000199 -0.000439 df H 24.565490 21.427461 1.770135 0.000335 -0.000032 0.000130 df H 21.586822 19.890232 2.313564 -0.000325 -0.000167 -0.000342 df H 24.178046 19.348324 4.417839 0.000184 0.000029 -0.000383 df H 29.489169 30.156548 6.010625 0.000176 0.000118 -0.000064 df H 31.198326 30.910139 8.842230 0.000066 0.000322 -0.000100 df H 27.812817 31.050186 8.831039 0.000309 0.000027 0.000126 df H 33.042918 28.574718 17.925328 -0.000297 0.000321 -0.000412 df H 32.535419 25.217880 17.899716 -0.000119 -0.000315 -0.000183 df H 31.976829 27.006051 20.745446 -0.000131 0.000223 0.000409 df H 20.173993 21.271200 24.040609 0.000331 -0.000131 -0.000366 df H 20.318717 23.952630 21.988424 0.000150 -0.000005 0.000043 df H 22.298961 23.826101 24.740585 -0.000199 0.000073 -0.000058 df H 33.132743 21.846386 20.447537 0.000045 0.000030 0.000222 df H 32.644509 18.904437 22.041220 -0.000221 0.000141 -0.000025 df H 30.049694 21.054595 21.607316 0.000245 0.000287 0.000080 df H 29.335342 9.067718 17.287681 0.000019 0.000123 -0.000224 df H 27.244016 7.183685 19.192138 -0.000152 -0.000067 0.000156 df H 29.938549 8.701916 20.614831 -0.000051 0.000266 0.000264 df H 27.524796 7.326000 5.982567 -0.000022 0.000445 -0.000146 df H 29.232552 9.804939 4.443748 -0.000484 0.000069 0.000100 df H 25.869580 10.047258 4.838002 0.000483 -0.000320 0.000055 df H 32.964709 22.164215 7.553495 -0.000060 -0.000077 -0.000102 df H 34.065777 19.249241 6.189768 0.000301 0.000132 -0.000142 df H 33.203786 19.376826 9.476630 -0.000186 -0.000126 0.000083 df H 18.319838 12.907001 1.676681 0.000091 0.000288 0.000093 df H 18.357065 16.205793 2.465121 0.000100 -0.000251 0.000209 df H 16.700751 14.021491 4.445523 0.000083 0.000090 0.000008 df H 23.318338 4.111777 5.876498 -0.000507 0.000209 -0.000373 df H 23.138722 2.271961 8.729699 -0.000112 -0.000293 0.000441 df H 24.966162 5.130818 8.677510 0.000315 0.000138 0.000081 df H 19.270573 3.469972 20.571801 0.000237 0.000179 -0.000360 df H 20.117635 1.766494 17.760391 0.000003 0.000071 0.000055 df H 17.476910 3.898658 17.712318 0.000140 0.000042 -0.000021 df H 22.517576 15.089441 21.977081 0.000420 -0.000012 0.000068 df H 21.478991 13.383035 24.714799 0.000061 0.000114 -0.000047 df H 20.272871 16.490602 24.082433 -0.000157 0.000132 0.000276 df binding energy -20.8324317Ha -566.87955eV -13072.809kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7335609Ha Electrostatic = -0.3588393Ha Exchange-correlation = 7.3478014Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3937553Ha ===================== Total DFT-D energy = -18979.0148418Ha Total Energy Binding E Time Iter Ef -18979.014842Ha -20.8324317Ha 210.3m 15 Df binding energy extrapolated to T=0K -20.8324317 Ha -566.87955 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 225 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.846541 11.163326 9.345208 2 S 7.611760 11.722719 11.367368 3 Au 8.375498 9.839757 4.644276 4 S 7.086195 10.208973 2.614290 5 Au 9.544212 12.837329 7.013528 6 Au 11.583327 14.087655 8.528730 7 Au 7.254763 13.392422 5.462309 8 Au 7.748461 8.145463 6.990281 9 Au 5.672618 9.310944 8.498297 10 Au 8.476439 5.891057 5.460638 11 Au 12.348717 11.906958 7.013962 12 Au 14.483081 10.762036 8.308305 13 Au 11.628392 14.223749 5.708777 14 Au 14.319079 10.698196 5.487192 15 Au 7.164726 11.074585 6.984000 16 S 4.502560 8.404406 10.386902 17 S 15.622445 10.240422 3.518917 18 Au 12.703834 8.967064 7.022875 19 Au 11.561888 10.366204 9.354771 20 S 12.659546 11.141515 11.373967 21 Au 10.698741 11.463894 4.659121 22 S 11.710761 12.426589 2.666054 23 Au 12.760521 6.591480 8.552488 24 S 11.262330 16.392917 4.662923 25 S 11.317479 15.411165 10.507217 26 Au 10.489316 6.986130 7.009882 27 S 14.011594 6.135088 10.554940 28 Au 12.871748 6.466222 5.727697 29 S 14.930879 5.744631 4.644054 30 S 16.500661 9.932408 9.373359 31 Au 8.395777 5.727776 8.288452 32 S 6.655834 4.377308 9.319421 33 S 7.381585 5.033299 3.507377 34 S 7.041444 14.740943 3.481919 35 Au 9.499772 8.411022 9.350210 36 S 9.644466 7.070134 11.383279 37 Au 10.954792 8.651506 4.648951 38 S 11.280050 7.331711 2.636582 39 Au 7.107733 13.503695 8.288505 40 Au 5.529968 9.286310 5.672390 41 S 3.835521 7.888352 4.633698 42 S 6.775640 15.649784 9.391816 43 Au 5.611895 6.410675 9.844923 44 Au 5.618141 6.464544 4.084114 45 Au 9.052559 15.514354 9.922322 46 Au 9.161702 15.538681 4.078989 47 Au 15.225892 8.044996 9.941861 48 Au 15.263253 8.001788 4.101817 49 Au 11.000647 5.287148 3.774392 50 S 10.795483 3.121567 4.697685 51 Au 11.069427 3.389836 7.010415 52 Au 10.531151 5.199877 10.258642 53 S 11.409740 3.219307 9.323836 54 Au 13.623829 13.214305 3.801569 55 S 15.572458 14.138744 4.764971 56 Au 15.180331 14.245727 7.074911 57 Au 13.847123 12.861726 10.283106 58 S 15.136414 14.629390 9.391001 59 Au 5.462161 11.502048 3.730887 60 S 3.702490 12.790606 4.638768 61 Au 3.771874 12.406057 6.956227 62 Au 5.563347 11.892105 10.211195 63 S 3.414543 12.148417 9.262685 64 Au 9.993226 9.975084 6.998818 65 C 3.277048 8.557927 3.011285 66 C 6.873354 3.327287 3.964264 67 C 2.779969 8.190979 9.776700 68 C 7.179790 3.721059 10.958890 69 C 2.842548 13.816567 9.772931 70 C 2.158872 11.921911 4.154755 71 C 8.071809 11.443649 1.677603 72 C 7.496022 10.132792 12.271113 73 C 5.943359 15.482439 11.024433 74 C 12.045557 17.047630 10.109858 75 C 12.142436 16.590067 3.058821 76 C 5.843600 16.073017 3.899273 77 C 12.300484 10.980842 1.702781 78 C 15.592371 15.907377 4.276447 79 C 16.874079 14.299970 9.881683 80 C 11.333485 12.021149 12.291940 81 C 16.822166 10.743382 10.992373 82 C 15.066833 4.685583 10.137367 83 C 14.622031 4.960004 3.009096 84 C 17.349343 10.635608 4.012873 85 C 9.711101 7.556570 1.708285 86 C 12.316423 2.216757 4.206054 87 C 10.242311 1.876633 9.791479 88 C 11.067438 7.785774 12.291819 89 H 3.079500 7.714599 2.339477 90 H 4.026955 9.224771 2.572387 91 H 2.346150 9.109075 3.189245 92 H 6.368415 3.306678 4.935853 93 H 7.785866 2.719076 4.000857 94 H 6.202591 2.958590 3.178285 95 H 2.247038 7.555190 10.495284 96 H 2.767825 7.734540 8.781725 97 H 2.322139 9.187392 9.741654 98 H 7.504190 2.683288 10.810223 99 H 6.316918 3.740317 11.636229 100 H 8.003996 4.310647 11.376212 101 H 2.803832 13.842451 10.868384 102 H 1.837206 13.965867 9.360695 103 H 3.518207 14.589343 9.396251 104 H 2.135478 10.915902 4.583959 105 H 2.119401 11.874864 3.059451 106 H 1.313011 12.510731 4.532259 107 H 7.439209 11.852487 0.879811 108 H 8.930127 10.917597 1.241285 109 H 8.427476 12.252120 2.323521 110 H 8.490194 9.909579 12.679038 111 H 7.181376 9.315929 11.614227 112 H 6.776438 10.255638 13.090433 113 H 6.087783 14.486518 11.458563 114 H 4.874146 15.667969 10.867437 115 H 6.349922 16.248502 11.696073 116 H 11.707422 17.410593 9.134421 117 H 13.134838 16.920124 10.107287 118 H 11.743428 17.744957 10.900868 119 H 11.482561 17.111282 2.354322 120 H 12.450831 15.624150 2.642853 121 H 13.026997 17.210409 3.250033 122 H 4.846119 15.617632 3.916302 123 H 5.897467 16.831999 3.108372 124 H 6.070783 16.525882 4.869612 125 H 12.999498 11.338924 0.936715 126 H 11.423254 10.525457 1.224285 127 H 12.794471 10.238692 2.337820 128 H 15.604996 15.958158 3.180686 129 H 16.509443 16.356941 4.679107 130 H 14.717909 16.431051 4.673184 131 H 17.485559 15.121089 9.485675 132 H 17.217002 13.344728 9.472122 133 H 16.921409 14.290987 10.978017 134 H 10.675617 11.256234 12.721743 135 H 10.752202 12.675186 11.635773 136 H 11.800102 12.608229 13.092154 137 H 17.533092 11.560609 10.820370 138 H 17.274730 10.003797 11.663711 139 H 15.901613 11.141612 11.434099 140 H 15.523594 4.798430 9.148247 141 H 14.416913 3.801442 10.156042 142 H 15.842798 4.604856 10.908899 143 H 14.565495 3.876752 3.165838 144 H 15.469200 5.188550 2.351530 145 H 13.689592 5.316780 2.560161 146 H 17.444173 11.728798 3.997137 147 H 18.026833 10.186260 3.275484 148 H 17.570687 10.253775 5.014817 149 H 9.694441 6.830091 0.887261 150 H 9.714141 8.575736 1.304486 151 H 8.837657 7.419854 2.352470 152 H 12.339533 2.175859 3.109709 153 H 12.244485 1.202270 4.619558 154 H 13.211524 2.715112 4.591941 155 H 10.197548 1.836230 10.886128 156 H 10.645794 0.934788 9.398394 157 H 9.248382 2.063081 9.372955 158 H 11.915788 7.984988 11.629770 159 H 11.366193 7.081997 13.078509 160 H 10.727941 8.726451 12.743875 ---------------------------------------------------------------------- Energy is -20.832431733 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.240 4.544 Dihedral: 7 39 9 40 -6.119 -5.496 Dihedral: 40 9 31 10 5.902 5.258 Dihedral: 10 31 23 28 -5.852 -5.341 Dihedral: 28 23 12 14 5.632 4.829 Dihedral: 14 12 6 13 -5.865 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 225 -18979.0148418 -0.0000792 0.000990 0.021167 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.621020Ha -20.4386100Ha 1.44E-02 210.4m 1 Ef -18978.614412Ha -20.4320017Ha 1.12E-02 210.5m 2 Ef -18978.621997Ha -20.4395865Ha 2.49E-03 210.5m 3 Ef -18978.621288Ha -20.4388779Ha 1.23E-03 210.6m 4 Ef -18978.621173Ha -20.4387630Ha 8.26E-04 210.6m 5 Ef -18978.621135Ha -20.4387249Ha 5.65E-04 210.7m 6 Ef -18978.621133Ha -20.4387227Ha 9.03E-05 210.7m 7 Ef -18978.621153Ha -20.4387429Ha 3.78E-05 210.8m 8 Ef -18978.621157Ha -20.4387467Ha 1.86E-05 210.8m 9 Ef -18978.621158Ha -20.4387481Ha 1.04E-05 210.9m 10 Ef -18978.621159Ha -20.4387493Ha 5.16E-06 210.9m 11 Ef -18978.621160Ha -20.4387502Ha 2.38E-06 211.0m 12 Ef -18978.621161Ha -20.4387507Ha 1.02E-06 211.0m 13 Ef -18978.621161Ha -20.4387509Ha 6.06E-07 211.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16872Ha -4.591eV Energy of Lowest Unoccupied Molecular Orbital: -0.11529Ha -3.137eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.715489 21.099009 17.658424 -0.000188 -0.000019 0.000042 df S 14.383988 22.150518 21.481500 -0.000162 -0.000625 0.000192 df Au 15.825304 18.592612 8.775394 -0.000508 0.000004 -0.000352 df S 13.392003 19.293237 4.941353 -0.000034 -0.000049 0.000291 df Au 18.036944 24.258774 13.255296 0.000336 -0.000332 0.000092 df Au 21.889983 26.621469 16.116860 0.001352 0.003062 -0.000149 df Au 13.711137 25.309709 10.321112 -0.001393 0.002389 -0.000257 df Au 14.642322 15.393453 13.212424 -0.000051 -0.000650 0.000454 df Au 10.716950 17.597418 16.056104 -0.003170 -0.000942 -0.000247 df Au 16.017501 11.129236 10.322505 -0.001512 -0.003556 -0.000261 df Au 23.337735 22.503378 13.255227 0.000335 0.000441 0.000337 df Au 27.368393 20.336392 15.706011 -0.003055 -0.000145 0.000805 df Au 21.976610 26.880285 10.789067 -0.001587 -0.003474 -0.000495 df Au 27.061935 20.216980 10.375291 0.003809 0.000170 -0.000106 df Au 13.539418 20.928652 13.195092 -0.000252 -0.000158 0.000739 df S 8.494679 15.884140 19.620997 0.000041 0.000164 -0.000020 df S 29.529270 19.358442 6.658486 -0.000429 -0.000150 0.000229 df Au 24.004110 16.941788 13.273260 -0.000753 -0.000159 -0.000258 df Au 21.852082 19.594226 17.675590 0.000194 0.000344 0.000227 df S 23.925947 21.056339 21.494886 -0.000203 -0.000579 -0.000481 df Au 20.216620 21.662984 8.805397 -0.000093 -0.000082 0.000419 df S 22.130763 23.479752 5.038128 -0.000151 -0.000034 0.000376 df Au 24.111379 12.453482 16.160416 0.002440 -0.002430 0.000200 df S 21.280894 30.974149 8.805834 0.000376 -0.000348 -0.000393 df S 21.388723 29.131098 19.853877 0.000501 0.000894 -0.000258 df Au 19.823265 13.202247 13.244419 0.000145 -0.000468 -0.000050 df S 26.482347 11.582537 19.940625 -0.000263 0.000207 0.000551 df Au 24.322577 12.216840 10.822339 -0.002704 0.003025 -0.000146 df S 28.212668 10.861791 8.768453 0.000200 -0.000552 -0.000145 df S 31.177898 18.764740 17.721363 0.000449 0.000355 0.000340 df Au 15.868991 10.822644 15.665872 0.001207 0.003173 0.000643 df S 12.578964 8.278425 17.618327 -0.000462 -0.000089 -0.000226 df S 13.948039 9.500667 6.636277 0.000167 0.000155 0.000205 df S 13.298047 27.865453 6.583689 0.000309 0.000156 0.000294 df Au 17.952858 15.898788 17.668388 -0.000712 0.000390 -0.000172 df S 18.228967 13.368573 21.509720 0.000760 0.000177 0.000208 df Au 20.702388 16.350236 8.783882 0.000180 0.000404 -0.000709 df S 21.313427 13.855089 4.979182 0.000139 -0.000171 0.000275 df Au 13.430785 25.515800 15.663877 0.002058 -0.002283 0.000623 df Au 10.448469 17.548009 10.716232 0.003424 0.000058 -0.000620 df S 7.252686 14.907161 8.749580 -0.000168 0.000313 -0.000079 df S 12.805986 29.570151 17.752464 -0.000288 -0.000005 0.000266 df Au 10.598217 12.118090 18.604140 0.000280 0.000176 0.000092 df Au 10.617842 12.209237 7.722092 0.000300 -0.000054 0.000094 df Au 17.112011 29.323105 18.747881 0.000034 -0.000181 -0.000220 df Au 17.306501 29.366962 7.707474 -0.000269 -0.000318 0.000045 df Au 28.771439 15.196318 18.785389 -0.000504 -0.000040 -0.000337 df Au 28.846693 15.127366 7.751726 0.000097 0.000719 -0.000290 df Au 20.788670 9.989513 7.130914 0.000046 0.000254 -0.000016 df S 20.407054 5.897202 8.875252 -0.000028 -0.000244 0.000209 df Au 20.916578 6.404709 13.246059 -0.000087 -0.000381 0.000283 df Au 19.899515 9.828977 19.385082 -0.000157 -0.000049 -0.000189 df S 21.552984 6.084016 17.617838 0.000095 0.000096 0.000053 df Au 25.743070 24.970394 7.183322 0.000402 -0.000479 0.000219 df S 29.424078 26.723613 9.001237 -0.000165 0.000474 -0.000041 df Au 28.685975 26.920979 13.368394 0.000138 0.000203 0.000154 df Au 26.170448 24.306470 19.434477 -0.000185 0.000212 -0.000012 df S 28.609577 27.640898 17.745164 0.000370 0.000300 0.000052 df Au 10.321687 21.736174 7.050136 0.000223 -0.000011 -0.000138 df S 6.992539 24.165875 8.765092 -0.000476 0.000112 -0.000447 df Au 7.127252 23.442130 13.145525 -0.000348 0.000118 -0.000102 df Au 10.512959 22.473711 19.298054 0.000359 0.000040 -0.000059 df S 6.452532 22.962439 17.505824 -0.000228 0.000450 0.000435 df Au 18.883358 18.850756 13.225694 0.000019 -0.000153 0.000325 df C 6.205237 16.166547 5.679432 -0.000176 0.000163 -0.000250 df C 12.986122 6.279629 7.509201 0.000094 -0.000313 0.000112 df C 5.242534 15.480600 18.458913 -0.000217 0.000006 -0.000252 df C 13.567781 7.044271 20.719941 0.000070 0.000028 -0.000252 df C 5.379678 26.116835 18.463508 0.000280 -0.000496 -0.000131 df C 4.079894 22.515540 7.854894 0.000518 0.000094 0.000083 df C 15.251752 21.624398 3.172105 -0.000190 -0.000341 0.000285 df C 14.162184 19.145696 23.187871 0.000123 0.000841 -0.000532 df C 11.243701 29.251976 20.842780 0.000144 -0.000354 -0.000621 df C 22.768344 32.220085 19.093197 -0.000204 -0.000356 0.000010 df C 22.937271 31.342903 5.770657 -0.000304 -0.000220 0.000662 df C 11.035982 30.379623 7.385175 -0.000253 0.000158 0.000037 df C 23.250679 20.749184 3.219250 -0.000318 0.000146 0.000314 df C 29.452921 30.066366 8.082800 -0.000016 -0.001001 0.000294 df C 31.892260 27.009358 18.668879 -0.000129 -0.000076 0.000058 df C 21.420175 22.716300 23.226455 -0.000068 0.000181 0.000070 df C 31.778050 20.294572 20.783626 0.000010 0.000111 -0.000669 df C 28.475503 8.848104 19.146293 0.000082 -0.000125 0.000137 df C 27.627517 9.384393 5.673895 0.000014 -0.000145 -0.000277 df C 32.790488 20.103883 7.597339 -0.000266 -0.000144 0.000030 df C 18.348662 14.278582 3.227411 -0.000307 -0.000026 -0.000030 df C 23.287658 4.195704 7.951093 0.000568 -0.000227 -0.000076 df C 19.344237 3.551396 18.500021 -0.000394 -0.000402 -0.000128 df C 20.919013 14.714441 23.227122 -0.000319 -0.000234 -0.000342 df H 5.834007 14.570911 4.410236 0.000007 0.000000 -0.000038 df H 7.626251 17.424640 4.851589 -0.000080 0.000113 -0.000015 df H 4.444350 17.209881 6.007459 -0.000071 0.000156 0.000184 df H 12.034637 6.249233 9.345235 0.000004 0.000123 -0.000371 df H 14.709029 5.130200 7.579714 -0.000047 0.000306 0.000083 df H 11.716908 5.581620 6.027255 0.000443 0.000237 -0.000108 df H 4.233792 14.279503 19.814716 0.000213 0.000178 0.000091 df H 5.224267 14.618800 16.579703 0.000366 -0.000012 0.000329 df H 4.378461 17.362969 18.393720 0.000131 -0.000267 0.000004 df H 14.182715 5.083386 20.443899 -0.000003 -0.000101 0.000128 df H 11.934648 7.082430 21.997143 -0.000254 0.000218 0.000377 df H 15.122276 8.162815 21.508057 0.000155 -0.000013 -0.000112 df H 5.302649 26.170092 20.534311 -0.000028 0.000098 0.000009 df H 3.481238 26.403386 17.680834 0.000124 0.000026 0.000165 df H 6.659780 27.576483 17.752870 -0.000104 -0.000059 0.000028 df H 4.039069 20.612684 8.662787 0.000098 -0.000038 0.000115 df H 4.000996 22.428388 5.785116 -0.000213 0.000026 -0.000066 df H 2.480674 23.623629 8.572640 0.000101 -0.000004 -0.000039 df H 14.056869 22.390752 1.661010 -0.000068 0.000055 0.000178 df H 16.877610 20.633939 2.350557 0.000050 -0.000141 -0.000165 df H 15.920776 23.157330 4.387835 0.000023 0.000004 -0.000145 df H 16.040230 18.722805 23.959012 0.000195 -0.000184 0.000105 df H 13.567214 17.602717 21.946892 -0.000018 0.000197 -0.000031 df H 12.802071 19.379287 24.735259 0.000072 -0.000013 -0.000074 df H 11.522127 27.370158 21.662480 -0.000326 -0.000136 0.000615 df H 9.222099 29.600901 20.553354 0.000034 0.000004 -0.000170 df H 12.017709 30.700459 22.108536 0.000202 0.000063 0.000150 df H 22.129936 32.899623 17.247102 -0.000060 -0.000229 0.000284 df H 24.826905 31.975501 19.092645 -0.000285 -0.000297 -0.000011 df H 22.196578 33.542999 20.583685 -0.000146 -0.000416 0.000221 df H 21.686582 32.325816 4.440169 -0.000043 0.000303 -0.000496 df H 23.518277 29.515850 4.985575 0.000270 0.000207 -0.000453 df H 24.607659 32.518569 6.125545 -0.000149 0.000259 0.000059 df H 9.151987 29.517957 7.415906 0.000172 0.000219 -0.000224 df H 11.136398 31.818456 5.895087 -0.000228 -0.000078 0.000062 df H 11.468729 31.228296 9.220749 0.000228 0.000095 -0.000601 df H 24.579020 21.426688 1.778317 0.000393 -0.000031 0.000112 df H 21.597112 19.891712 2.305602 -0.000179 -0.000070 -0.000341 df H 24.177727 19.345207 4.421365 0.000099 0.000208 -0.000514 df H 29.476353 30.167725 6.011706 0.000099 0.000231 -0.000254 df H 31.183917 30.918877 8.846371 0.000164 0.000393 0.000027 df H 27.798743 31.054534 8.832951 0.000174 0.000291 0.000131 df H 33.051872 28.558372 17.921765 -0.000271 0.000199 -0.000452 df H 32.538787 25.204071 17.893534 0.000049 -0.000302 -0.000084 df H 31.983380 26.987475 20.740650 -0.000106 0.000088 0.000431 df H 20.174614 21.271159 24.038357 0.000057 -0.000328 -0.000271 df H 20.320184 23.953096 21.987254 -0.000060 0.000120 -0.000059 df H 22.301824 23.825817 24.739417 -0.000029 0.000156 0.000026 df H 33.115729 21.844312 20.463368 -0.000017 -0.000031 0.000226 df H 32.635997 18.895525 22.048791 -0.000306 0.000072 -0.000092 df H 30.034255 21.036706 21.618093 0.000256 0.000200 0.000017 df H 29.339280 9.065367 17.277665 0.000048 0.000124 -0.000245 df H 27.249250 7.174776 19.176547 -0.000272 -0.000317 0.000098 df H 29.943428 8.692020 20.602954 0.000091 0.000248 0.000313 df H 27.514803 7.337134 5.967224 0.000016 0.000353 -0.000108 df H 29.231619 9.814726 4.434686 -0.000456 0.000095 0.000065 df H 25.868652 10.067331 4.825528 0.000428 -0.000208 0.000057 df H 32.968835 22.169700 7.565610 -0.000141 -0.000086 -0.000157 df H 34.073049 19.253949 6.206225 0.000317 0.000107 -0.000203 df H 33.204772 19.383445 9.491840 -0.000240 -0.000128 0.000038 df H 18.319116 12.909061 1.672658 0.000122 0.000282 0.000005 df H 18.349751 16.206110 2.466979 0.000058 -0.000141 0.000107 df H 16.698587 14.015193 4.444597 0.000046 0.000093 0.000068 df H 23.338116 4.120132 5.880395 -0.000401 0.000207 -0.000013 df H 23.154141 2.278752 8.729366 -0.000053 0.000182 0.000257 df H 24.975661 5.137908 8.684535 0.000062 -0.000164 -0.000134 df H 19.257891 3.475418 20.568823 0.000215 0.000217 -0.000273 df H 20.101750 1.768884 17.757508 -0.000108 -0.000045 -0.000032 df H 17.466228 3.903341 17.708127 0.000153 -0.000119 -0.000051 df H 22.521525 15.091428 21.977097 0.000142 -0.000099 0.000347 df H 21.484268 13.381825 24.710176 0.000089 0.000228 -0.000255 df H 20.279148 16.491094 24.083326 -0.000144 -0.000019 0.000120 df binding energy -20.8324881Ha -566.88109eV -13072.845kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7611443Ha Electrostatic = -0.3324835Ha Exchange-correlation = 7.3489546Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3937372Ha ===================== Total DFT-D energy = -18979.0148981Ha Total Energy Binding E Time Iter Ef -18979.014898Ha -20.8324881Ha 211.3m 15 Df binding energy extrapolated to T=0K -20.8324881 Ha -566.88109 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 226 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.845456 11.165115 9.344435 2 S 7.611679 11.721550 11.367521 3 Au 8.374390 9.838787 4.643739 4 S 7.086743 10.209541 2.614851 5 Au 9.544740 12.837191 7.014400 6 Au 11.583680 14.087475 8.528675 7 Au 7.255621 13.393321 5.461697 8 Au 7.748383 8.145865 6.991714 9 Au 5.671166 9.312153 8.496524 10 Au 8.476097 5.889338 5.462435 11 Au 12.349798 11.908275 7.014364 12 Au 14.482730 10.761555 8.311263 13 Au 11.629521 14.224434 5.709329 14 Au 14.320559 10.698365 5.490368 15 Au 7.164751 11.074965 6.982542 16 S 4.495190 8.405525 10.382985 17 S 15.626217 10.244047 3.523519 18 Au 12.702428 8.965208 7.023907 19 Au 11.563624 10.368818 9.353519 20 S 12.661066 11.142535 11.374604 21 Au 10.698174 11.463557 4.659616 22 S 11.711095 12.424950 2.666063 23 Au 12.759192 6.590099 8.551724 24 S 11.261364 16.390814 4.659847 25 S 11.318425 15.415513 10.506219 26 Au 10.490020 6.986328 7.008645 27 S 14.013855 6.129214 10.552124 28 Au 12.870954 6.464873 5.726935 29 S 14.929501 5.747812 4.640065 30 S 16.498633 9.929873 9.377741 31 Au 8.397509 5.727097 8.290023 32 S 6.656501 4.380754 9.323217 33 S 7.380984 5.027536 3.511766 34 S 7.037023 14.745763 3.483938 35 Au 9.500243 8.413276 9.349709 36 S 9.646354 7.074344 11.382454 37 Au 10.955232 8.652172 4.648230 38 S 11.278580 7.331797 2.634870 39 Au 7.107265 13.502380 8.288967 40 Au 5.529091 9.286006 5.670786 41 S 3.837956 7.888530 4.630079 42 S 6.776636 15.647850 9.394199 43 Au 5.608335 6.412617 9.844887 44 Au 5.618720 6.460850 4.086355 45 Au 9.055286 15.517119 9.920951 46 Au 9.158206 15.540327 4.078619 47 Au 15.225190 8.041545 9.940800 48 Au 15.265013 8.005057 4.102037 49 Au 11.000890 5.286223 3.773517 50 S 10.798948 3.120665 4.696581 51 Au 11.068576 3.389226 7.009513 52 Au 10.530370 5.201270 10.258144 53 S 11.405348 3.219523 9.322959 54 Au 13.622646 13.213764 3.801250 55 S 15.570552 14.141527 4.763249 56 Au 15.179964 14.245968 7.074250 57 Au 13.848805 12.862430 10.284282 58 S 15.139536 14.626933 9.390336 59 Au 5.462002 11.502288 3.730771 60 S 3.700292 12.788030 4.638287 61 Au 3.771579 12.405041 6.956312 62 Au 5.563218 11.892575 10.212091 63 S 3.414533 12.151199 9.263683 64 Au 9.992643 9.975391 6.998736 65 C 3.283670 8.554968 3.005426 66 C 6.871960 3.323037 3.973698 67 C 2.774230 8.191981 9.768036 68 C 7.179760 3.727668 10.964520 69 C 2.846803 13.820434 9.770468 70 C 2.158987 11.914711 4.156631 71 C 8.070880 11.443138 1.678606 72 C 7.494305 10.131466 12.270493 73 C 5.949911 15.479479 11.029524 74 C 12.048489 17.050135 10.103685 75 C 12.137881 16.585950 3.053700 76 C 5.839990 16.076204 3.908066 77 C 12.303730 10.979995 1.703554 78 C 15.585815 15.910436 4.277234 79 C 16.876657 14.292737 9.879145 80 C 11.335069 12.020949 12.290911 81 C 16.816220 10.739425 10.998221 82 C 15.068587 4.682215 10.131782 83 C 14.619852 4.966007 3.002496 84 C 17.351979 10.638517 4.020339 85 C 9.709694 7.555900 1.707872 86 C 12.323298 2.220271 4.207537 87 C 10.236529 1.879318 9.789789 88 C 11.069865 7.786547 12.291264 89 H 3.087223 7.710594 2.333797 90 H 4.035638 9.220722 2.567350 91 H 2.351849 9.107077 3.179010 92 H 6.368456 3.306951 4.945286 93 H 7.783683 2.714785 4.011012 94 H 6.200321 2.953666 3.189486 95 H 2.240426 7.556388 10.485496 96 H 2.764563 7.735936 8.773601 97 H 2.316982 9.188087 9.733537 98 H 7.505169 2.690012 10.818446 99 H 6.315544 3.747861 11.640387 100 H 8.002364 4.319576 11.381574 101 H 2.806041 13.848616 10.866290 102 H 1.842192 13.972070 9.356294 103 H 3.524204 14.592846 9.394414 104 H 2.137383 10.907762 4.584150 105 H 2.117236 11.868592 3.061352 106 H 1.312716 12.501086 4.536446 107 H 7.438575 11.848676 0.878969 108 H 8.931246 10.919010 1.243861 109 H 8.424912 12.254331 2.321942 110 H 8.488124 9.907682 12.678563 111 H 7.179461 9.314956 11.613795 112 H 6.774564 10.255077 13.089335 113 H 6.097247 14.483664 11.463291 114 H 4.880125 15.664122 10.876367 115 H 6.359498 16.245983 11.699334 116 H 11.710658 17.409731 9.126774 117 H 13.137832 16.920707 10.103392 118 H 11.745923 17.750191 10.892417 119 H 11.476045 17.106085 2.349636 120 H 12.445336 15.619115 2.638252 121 H 13.021812 17.208085 3.241499 122 H 4.843023 15.620230 3.924328 123 H 5.893128 16.837602 3.119546 124 H 6.068990 16.525302 4.879410 125 H 13.006657 11.338515 0.941045 126 H 11.428699 10.526241 1.220072 127 H 12.794302 10.237042 2.339686 128 H 15.598214 15.964073 3.181258 129 H 16.501818 16.361565 4.681298 130 H 14.710461 16.433351 4.674197 131 H 17.490297 15.112440 9.483790 132 H 17.218784 13.337420 9.468850 133 H 16.924876 14.281157 10.975479 134 H 10.675946 11.256213 12.720551 135 H 10.752978 12.675433 11.635154 136 H 11.801617 12.608080 13.091536 137 H 17.524089 11.559512 10.828748 138 H 17.270226 9.999081 11.667718 139 H 15.893443 11.132146 11.439802 140 H 15.525678 4.797186 9.142947 141 H 14.419682 3.796728 10.147792 142 H 15.845379 4.599619 10.902614 143 H 14.560207 3.882644 3.157719 144 H 15.468707 5.193729 2.346735 145 H 13.689101 5.327402 2.553559 146 H 17.446356 11.731700 4.003548 147 H 18.030681 10.188751 3.284193 148 H 17.571209 10.257277 5.022866 149 H 9.694059 6.831181 0.885133 150 H 9.710270 8.575904 1.305469 151 H 8.836512 7.416521 2.351980 152 H 12.349999 2.180280 3.111771 153 H 12.252644 1.205863 4.619382 154 H 13.216551 2.718864 4.595658 155 H 10.190837 1.839112 10.884552 156 H 10.637388 0.936053 9.396869 157 H 9.242730 2.065559 9.370737 158 H 11.917878 7.986040 11.629779 159 H 11.368985 7.081357 13.076062 160 H 10.731263 8.726711 12.744348 ---------------------------------------------------------------------- Energy is -20.832488093 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.214 4.544 Dihedral: 7 39 9 40 -6.108 -5.496 Dihedral: 40 9 31 10 5.865 5.258 Dihedral: 10 31 23 28 -5.841 -5.341 Dihedral: 28 23 12 14 5.613 4.829 Dihedral: 14 12 6 13 -5.853 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 226 -18979.0148981 -0.0000564 0.001001 0.023487 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.621062Ha -20.4386520Ha 1.44E-02 211.4m 1 Ef -18978.614467Ha -20.4320566Ha 1.12E-02 211.4m 2 Ef -18978.622041Ha -20.4396308Ha 2.48E-03 211.5m 3 Ef -18978.621344Ha -20.4389343Ha 1.23E-03 211.5m 4 Ef -18978.621230Ha -20.4388199Ha 8.28E-04 211.6m 5 Ef -18978.621192Ha -20.4387822Ha 5.69E-04 211.6m 6 Ef -18978.621190Ha -20.4387796Ha 9.05E-05 211.7m 7 Ef -18978.621210Ha -20.4387998Ha 3.77E-05 211.7m 8 Ef -18978.621214Ha -20.4388036Ha 1.86E-05 211.8m 9 Ef -18978.621215Ha -20.4388050Ha 1.04E-05 211.8m 10 Ef -18978.621216Ha -20.4388062Ha 5.20E-06 211.9m 11 Ef -18978.621217Ha -20.4388070Ha 2.42E-06 211.9m 12 Ef -18978.621218Ha -20.4388076Ha 1.04E-06 212.0m 13 Ef -18978.621218Ha -20.4388078Ha 6.15E-07 212.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16871Ha -4.591eV Energy of Lowest Unoccupied Molecular Orbital: -0.11536Ha -3.139eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.713734 21.100981 17.657318 -0.000319 0.000079 0.000014 df S 14.384338 22.149792 21.481237 -0.000037 -0.000387 0.000035 df Au 15.823977 18.590731 8.775100 -0.000607 0.000010 -0.000367 df S 13.392613 19.292766 4.942093 0.000194 0.000129 0.000134 df Au 18.037198 24.258456 13.256122 0.000322 -0.000412 0.000211 df Au 21.891363 26.621041 16.116014 0.001364 0.002995 -0.000334 df Au 13.710543 25.311237 10.320436 -0.001427 0.002405 -0.000219 df Au 14.641893 15.395383 13.214430 -0.000035 -0.000465 0.000461 df Au 10.713999 17.599315 16.053799 -0.003163 -0.000947 -0.000310 df Au 16.017928 11.127500 10.325999 -0.001503 -0.003580 -0.000291 df Au 23.338150 22.504059 13.254584 0.000336 0.000497 0.000369 df Au 27.366660 20.335884 15.709266 -0.003077 -0.000081 0.000803 df Au 21.977843 26.881058 10.789811 -0.001517 -0.003484 -0.000404 df Au 27.063398 20.217478 10.379229 0.003869 0.000196 -0.000119 df Au 13.540233 20.929196 13.191995 -0.000129 -0.000058 0.000690 df S 8.480745 15.887459 19.614785 -0.000061 0.000153 0.000118 df S 29.536242 19.364883 6.665545 -0.000292 -0.000033 0.000264 df Au 24.002817 16.938860 13.275008 -0.000849 -0.000346 -0.000167 df Au 21.854322 19.598096 17.673073 0.000246 0.000380 0.000058 df S 23.929204 21.058029 21.495996 -0.000258 -0.000221 -0.000134 df Au 20.216084 21.661053 8.805022 -0.000117 -0.000122 0.000447 df S 22.131991 23.476923 5.037584 0.000003 -0.000054 0.000429 df Au 24.109752 12.451657 16.158980 0.002321 -0.002315 0.000057 df S 21.277855 30.970869 8.800037 0.000338 -0.000374 -0.000232 df S 21.390781 29.136728 19.851235 0.000024 0.000640 -0.000106 df Au 19.824234 13.202967 13.243341 0.000369 -0.000429 -0.000155 df S 26.486609 11.571429 19.934892 0.000127 -0.000185 0.000422 df Au 24.320982 12.213724 10.821006 -0.002729 0.002949 -0.000058 df S 28.209668 10.867827 8.761039 0.000215 -0.000132 0.000126 df S 31.172927 18.760215 17.729275 0.000348 -0.000018 0.000313 df Au 15.871022 10.821883 15.668531 0.001210 0.002954 0.000761 df S 12.579720 8.285738 17.626399 -0.000417 0.000006 -0.000236 df S 13.947160 9.490072 6.644683 0.000142 0.000098 0.000260 df S 13.288335 27.872913 6.587272 0.000270 0.000278 0.000205 df Au 17.954843 15.901136 17.667932 -0.000736 0.000292 -0.000093 df S 18.230633 13.375274 21.508991 0.000633 0.000487 0.000103 df Au 20.702580 16.349321 8.784963 0.000185 0.000471 -0.000526 df S 21.311480 13.855566 4.976089 -0.000039 -0.000008 -0.000066 df Au 13.430217 25.513262 15.663617 0.002072 -0.002445 0.000531 df Au 10.447075 17.548323 10.714089 0.003300 0.000029 -0.000679 df S 7.257023 14.907232 8.741920 0.000088 0.000380 -0.000182 df S 12.808406 29.567067 17.756675 -0.000289 0.000051 0.000179 df Au 10.591432 12.122885 18.604915 0.000316 0.000106 0.000099 df Au 10.618730 12.203157 7.725583 0.000148 0.000001 0.000171 df Au 17.117435 29.327357 18.745177 0.000393 -0.000154 -0.000125 df Au 17.299952 29.368758 7.706682 -0.000297 -0.000310 -0.000010 df Au 28.770016 15.190463 18.784135 -0.000416 0.000201 -0.000420 df Au 28.848980 15.132244 7.752875 0.000048 0.000470 -0.000210 df Au 20.789239 9.987090 7.128996 0.000051 -0.000055 0.000121 df S 20.413850 5.895097 8.872530 -0.000027 -0.000192 0.000281 df Au 20.915447 6.403173 13.243721 -0.000052 -0.000417 0.000274 df Au 19.898160 9.831293 19.384795 -0.000118 -0.000176 -0.000268 df S 21.544984 6.084190 17.616103 -0.000204 -0.000088 0.000038 df Au 25.740748 24.971362 7.182419 0.000161 -0.000529 0.000101 df S 29.421734 26.729354 8.998548 -0.000018 0.000265 -0.000074 df Au 28.685995 26.922537 13.367693 0.000090 0.000266 0.000320 df Au 26.173832 24.307439 19.436425 -0.000106 0.000240 0.000016 df S 28.615490 27.636927 17.744816 0.000146 0.000166 -0.000018 df Au 10.320233 21.735687 7.049577 0.000129 0.000010 -0.000092 df S 6.988389 24.161399 8.763539 -0.000325 0.000258 -0.000468 df Au 7.126253 23.441427 13.144815 -0.000367 0.000115 -0.000114 df Au 10.512522 22.475218 19.298848 0.000328 0.000069 -0.000052 df S 6.452708 22.967616 17.506294 -0.000249 0.000477 0.000481 df Au 18.881998 18.851184 13.225186 -0.000093 -0.000162 0.000309 df C 6.217623 16.160803 5.667431 -0.000079 -0.000036 0.000153 df C 12.983477 6.272535 7.528520 0.000008 -0.000552 0.000202 df C 5.232488 15.482763 18.442047 -0.000422 -0.000012 -0.000465 df C 13.566687 7.057436 20.731423 0.000129 -0.000214 -0.000040 df C 5.386998 26.124967 18.459619 0.000274 -0.001092 -0.000035 df C 4.078955 22.501314 7.857584 0.000419 0.000300 -0.000080 df C 15.250439 21.621972 3.172910 -0.000392 -0.000640 0.000510 df C 14.159148 19.143267 23.188211 0.000046 0.000364 -0.000282 df C 11.256295 29.247242 20.853491 -0.000192 -0.000185 -0.000317 df C 22.774240 32.224386 19.080507 -0.000112 -0.000133 -0.000138 df C 22.927954 31.335881 5.759460 -0.000073 0.000020 0.000466 df C 11.030009 30.385436 7.403526 -0.000254 0.000155 0.000103 df C 23.257416 20.748209 3.219274 -0.000325 0.000150 0.000212 df C 29.441720 30.074351 8.083785 0.000186 -0.001144 0.000013 df C 31.897883 26.995683 18.664569 -0.000269 0.000304 0.000212 df C 21.423405 22.713969 23.225339 0.000484 -0.000248 -0.000284 df C 31.766530 20.286316 20.796409 0.000161 0.000270 -0.000318 df C 28.478939 8.842716 19.134615 -0.000287 0.000395 0.000273 df C 27.623486 9.396277 5.660946 0.000056 -0.000333 -0.000460 df C 32.794711 20.109599 7.612110 -0.000221 -0.000152 0.000058 df C 18.347317 14.278504 3.226596 0.000173 -0.000031 0.000201 df C 23.300717 4.202419 7.953674 0.000261 -0.000420 -0.000098 df C 19.333976 3.556654 18.497033 0.000346 0.000027 -0.000132 df C 20.923074 14.716050 23.227451 -0.000179 -0.000156 -0.000119 df H 5.846424 14.563747 4.399033 -0.000101 -0.000074 -0.000217 df H 7.642862 17.415529 4.839849 0.000140 0.000241 -0.000091 df H 4.456076 17.207154 5.987037 -0.000320 0.000231 0.000086 df H 12.034505 6.250826 9.365104 0.000127 0.000221 -0.000583 df H 14.705120 5.122254 7.600979 -0.000173 0.000421 0.000079 df H 11.712220 5.571878 6.050322 0.000553 0.000337 -0.000012 df H 4.221277 14.280960 19.794530 0.000331 0.000299 -0.000013 df H 5.219710 14.621669 16.563133 0.000380 0.000021 0.000527 df H 4.368299 17.364570 18.377088 0.000211 -0.000394 0.000087 df H 14.183993 5.097404 20.459634 -0.000100 0.000073 0.000150 df H 11.931462 7.096761 22.004876 -0.000104 0.000255 0.000196 df H 15.117704 8.180347 21.519371 0.000059 -0.000005 -0.000160 df H 5.306000 26.180390 20.530828 -0.000038 0.000125 0.000195 df H 3.489891 26.417249 17.673016 -0.000194 0.000090 0.000040 df H 6.673056 27.582800 17.750503 0.000265 0.000388 -0.000154 df H 4.045403 20.595975 8.662509 0.000061 -0.000374 0.000161 df H 3.995902 22.416606 5.788135 -0.000232 0.000012 0.000038 df H 2.477868 23.603184 8.580208 0.000149 -0.000025 -0.000048 df H 14.056575 22.381111 1.657241 -0.000112 0.000014 0.000172 df H 16.880389 20.634431 2.355841 0.000073 -0.000096 -0.000196 df H 15.915177 23.160133 4.384880 0.000092 0.000054 -0.000129 df H 16.036751 18.720508 23.958707 0.000023 -0.000095 -0.000008 df H 13.563938 17.601458 21.946796 0.000064 0.000313 0.000068 df H 12.799348 19.379560 24.734793 0.000170 0.000023 -0.000180 df H 11.542151 27.365815 21.671518 -0.000266 -0.000162 0.000582 df H 9.233688 29.592244 20.570963 0.000204 -0.000061 -0.000202 df H 12.034976 30.696713 22.114580 0.000255 -0.000029 0.000033 df H 22.137058 32.896865 17.230837 -0.000217 -0.000153 0.000143 df H 24.833193 31.977234 19.085665 -0.000014 -0.000386 0.000071 df H 22.199772 33.552690 20.565689 -0.000213 -0.000333 0.000321 df H 21.673366 32.316551 4.431769 0.000083 0.000265 -0.000379 df H 23.505979 29.506830 4.976129 0.000208 0.000057 -0.000475 df H 24.597130 32.513594 6.108439 -0.000411 0.000229 -0.000001 df H 9.145807 29.524004 7.433173 0.000168 0.000139 -0.000252 df H 11.129855 31.829729 5.918574 -0.000173 -0.000098 0.000002 df H 11.466719 31.226086 9.242081 0.000263 0.000100 -0.000531 df H 24.592766 21.426943 1.785357 0.000345 -0.000010 0.000106 df H 21.607562 19.894623 2.295832 -0.000103 0.000001 -0.000377 df H 24.176522 19.341891 4.425049 0.000081 0.000190 -0.000387 df H 29.464478 30.178789 6.013007 0.000044 0.000274 -0.000188 df H 31.170583 30.930458 8.849428 0.000303 0.000467 0.000112 df H 27.783835 31.058117 8.834817 -0.000143 0.000520 0.000210 df H 33.063751 28.540207 17.918324 -0.000172 0.000081 -0.000401 df H 32.539446 25.188311 17.887847 0.000175 -0.000518 -0.000102 df H 31.992032 26.970160 20.735832 -0.000025 0.000005 0.000289 df H 20.175810 21.269373 24.037436 -0.000193 -0.000451 -0.000146 df H 20.321581 23.951747 21.986827 -0.000304 0.000290 -0.000252 df H 22.304740 23.823295 24.739616 0.000152 0.000232 0.000171 df H 33.096808 21.842928 20.479935 -0.000019 -0.000015 0.000182 df H 32.629695 18.885737 22.055622 -0.000418 0.000089 -0.000242 df H 30.018294 21.016112 21.631829 0.000230 0.000145 -0.000028 df H 29.343393 9.064446 17.266988 0.000036 0.000112 -0.000159 df H 27.255000 7.167237 19.159491 -0.000280 -0.000408 0.000061 df H 29.948322 8.682042 20.589682 0.000189 0.000201 0.000309 df H 27.503249 7.348518 5.950787 0.000055 0.000151 -0.000085 df H 29.231960 9.823491 4.425759 -0.000364 0.000110 -0.000034 df H 25.868407 10.089424 4.811201 0.000199 -0.000037 -0.000036 df H 32.971993 22.175380 7.578074 -0.000236 -0.000098 -0.000189 df H 34.079876 19.257909 6.224715 0.000242 0.000084 -0.000196 df H 33.203620 19.390886 9.508317 -0.000286 -0.000134 0.000020 df H 18.318669 12.912354 1.667742 0.000124 0.000142 -0.000243 df H 18.343930 16.208031 2.469156 0.000022 0.000053 -0.000039 df H 16.697390 14.009755 4.444325 -0.000171 0.000035 0.000297 df H 23.360040 4.127445 5.883777 -0.000229 0.000134 0.000229 df H 23.171012 2.285067 8.728387 0.000014 0.000549 0.000038 df H 24.985201 5.147212 8.692194 0.000133 -0.000204 -0.000189 df H 19.243972 3.479770 20.566349 0.000144 0.000174 -0.000054 df H 20.086679 1.771147 17.755255 -0.000164 -0.000218 -0.000106 df H 17.455701 3.909607 17.702691 -0.000210 -0.000123 -0.000256 df H 22.524110 15.093164 21.976555 -0.000039 -0.000145 0.000476 df H 21.488835 13.380926 24.707421 0.000112 0.000297 -0.000380 df H 20.284950 16.491980 24.084871 -0.000106 -0.000186 -0.000037 df binding energy -20.8325413Ha -566.88253eV -13072.878kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7939086Ha Electrostatic = -0.2995504Ha Exchange-correlation = 7.3487290Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3937335Ha ===================== Total DFT-D energy = -18979.0149513Ha Total Energy Binding E Time Iter Ef -18979.014951Ha -20.8325413Ha 212.2m 15 Df binding energy extrapolated to T=0K -20.8325413 Ha -566.88253 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 227 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.844527 11.166158 9.343850 2 S 7.611864 11.721165 11.367381 3 Au 8.373688 9.837791 4.643583 4 S 7.087066 10.209292 2.615243 5 Au 9.544874 12.837022 7.014838 6 Au 11.584411 14.087248 8.528227 7 Au 7.255307 13.394130 5.461340 8 Au 7.748156 8.146886 6.992775 9 Au 5.669604 9.313156 8.495304 10 Au 8.476323 5.888419 5.464283 11 Au 12.350017 11.908635 7.014024 12 Au 14.481813 10.761286 8.312986 13 Au 11.630174 14.224843 5.709722 14 Au 14.321334 10.698629 5.492451 15 Au 7.165183 11.075254 6.980903 16 S 4.487817 8.407281 10.379697 17 S 15.629906 10.247455 3.527255 18 Au 12.701744 8.963658 7.024832 19 Au 11.564809 10.370866 9.352187 20 S 12.662790 11.143429 11.375191 21 Au 10.697891 11.462536 4.659417 22 S 11.711746 12.423453 2.665775 23 Au 12.758331 6.589133 8.550964 24 S 11.259756 16.389078 4.656779 25 S 11.319514 15.418492 10.504821 26 Au 10.490533 6.986709 7.008074 27 S 14.016110 6.123337 10.549091 28 Au 12.870109 6.463225 5.726230 29 S 14.927914 5.751007 4.636142 30 S 16.496002 9.927478 9.381928 31 Au 8.398583 5.726694 8.291430 32 S 6.656901 4.384624 9.327489 33 S 7.380519 5.021930 3.516215 34 S 7.031884 14.749710 3.485834 35 Au 9.501294 8.414519 9.349467 36 S 9.647235 7.077890 11.382068 37 Au 10.955333 8.651688 4.648802 38 S 11.277550 7.332050 2.633233 39 Au 7.106965 13.501037 8.288829 40 Au 5.528354 9.286173 5.669652 41 S 3.840251 7.888567 4.626025 42 S 6.777916 15.646218 9.396428 43 Au 5.604744 6.415155 9.845297 44 Au 5.619190 6.457632 4.088203 45 Au 9.058156 15.519369 9.919521 46 Au 9.154740 15.541277 4.078200 47 Au 15.224437 8.038447 9.940136 48 Au 15.266223 8.007639 4.102645 49 Au 11.001192 5.284941 3.772502 50 S 10.802544 3.119551 4.695140 51 Au 11.067978 3.388413 7.008275 52 Au 10.529653 5.202496 10.257992 53 S 11.401114 3.219615 9.322040 54 Au 13.621417 13.214276 3.800773 55 S 15.569311 14.144565 4.761827 56 Au 15.179975 14.246793 7.073878 57 Au 13.850595 12.862943 10.285313 58 S 15.142665 14.624832 9.390152 59 Au 5.461232 11.502030 3.730475 60 S 3.698096 12.785662 4.637465 61 Au 3.771051 12.404669 6.955936 62 Au 5.562987 11.893373 10.212511 63 S 3.414626 12.153939 9.263932 64 Au 9.991923 9.975617 6.998467 65 C 3.290224 8.551929 2.999075 66 C 6.870560 3.319282 3.983921 67 C 2.768913 8.193125 9.759111 68 C 7.179181 3.734634 10.970597 69 C 2.850677 13.824737 9.768410 70 C 2.158490 11.907183 4.158055 71 C 8.070185 11.441855 1.679032 72 C 7.492699 10.130181 12.270673 73 C 5.956575 15.476974 11.035192 74 C 12.051609 17.052411 10.096969 75 C 12.132951 16.582234 3.047775 76 C 5.836829 16.079280 3.917777 77 C 12.307294 10.979479 1.703567 78 C 15.579887 15.914661 4.277755 79 C 16.879633 14.285500 9.876865 80 C 11.336778 12.019715 12.290320 81 C 16.810124 10.735056 11.004985 82 C 15.070406 4.679364 10.125602 83 C 14.617719 4.972296 2.995644 84 C 17.354214 10.641542 4.028155 85 C 9.708982 7.555859 1.707441 86 C 12.330208 2.223825 4.208903 87 C 10.231100 1.882100 9.788208 88 C 11.072014 7.787398 12.291438 89 H 3.093794 7.706803 2.327868 90 H 4.044428 9.215901 2.561138 91 H 2.358054 9.105634 3.168204 92 H 6.368386 3.307795 4.955799 93 H 7.781614 2.710580 4.022265 94 H 6.197840 2.948511 3.201692 95 H 2.233803 7.557158 10.474814 96 H 2.762152 7.737454 8.764833 97 H 2.311604 9.188935 9.724736 98 H 7.505846 2.697430 10.826772 99 H 6.313858 3.755444 11.644479 100 H 7.999945 4.328853 11.387561 101 H 2.807815 13.854066 10.864446 102 H 1.846771 13.979406 9.352158 103 H 3.531229 14.596189 9.393162 104 H 2.140735 10.898921 4.584002 105 H 2.114540 11.862357 3.062949 106 H 1.311231 12.490267 4.540451 107 H 7.438419 11.843574 0.876974 108 H 8.932717 10.919270 1.246657 109 H 8.421949 12.255814 2.320379 110 H 8.486283 9.906466 12.678402 111 H 7.177727 9.314290 11.613744 112 H 6.773123 10.255222 13.089089 113 H 6.107843 14.481366 11.468073 114 H 4.886257 15.659541 10.885685 115 H 6.368635 16.244001 11.702532 116 H 11.714427 17.408271 9.118166 117 H 13.141160 16.921623 10.099699 118 H 11.747613 17.755319 10.882894 119 H 11.469051 17.101182 2.345191 120 H 12.438828 15.614342 2.633254 121 H 13.016240 17.205453 3.232447 122 H 4.839753 15.623430 3.933466 123 H 5.889666 16.843567 3.131974 124 H 6.067927 16.524133 4.890699 125 H 13.013931 11.338650 0.944770 126 H 11.434229 10.527781 1.214902 127 H 12.793664 10.235288 2.341635 128 H 15.591930 15.969927 3.181946 129 H 16.494762 16.367693 4.682916 130 H 14.702572 16.435248 4.675184 131 H 17.496583 15.102827 9.481969 132 H 17.219133 13.329080 9.465841 133 H 16.929454 14.271994 10.972930 134 H 10.676579 11.255267 12.720063 135 H 10.753717 12.674718 11.634928 136 H 11.803160 12.606745 13.091641 137 H 17.514076 11.558780 10.837515 138 H 17.266891 9.993902 11.671333 139 H 15.884997 11.121248 11.447071 140 H 15.527855 4.796698 9.137297 141 H 14.422725 3.792738 10.138766 142 H 15.847970 4.594339 10.895590 143 H 14.554092 3.888668 3.149021 144 H 15.468887 5.198367 2.342011 145 H 13.688971 5.339093 2.545978 146 H 17.448027 11.734706 4.010144 147 H 18.034294 10.190846 3.293977 148 H 17.570599 10.261215 5.031585 149 H 9.693822 6.832923 0.882531 150 H 9.707190 8.576920 1.306621 151 H 8.835878 7.413643 2.351835 152 H 12.361601 2.184150 3.113561 153 H 12.261572 1.209205 4.618864 154 H 13.221599 2.723787 4.599711 155 H 10.183471 1.841415 10.883243 156 H 10.629413 0.937251 9.395676 157 H 9.237159 2.068875 9.367860 158 H 11.919246 7.986958 11.629492 159 H 11.371402 7.080881 13.074604 160 H 10.734333 8.727180 12.745165 ---------------------------------------------------------------------- Energy is -20.832541301 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.185 4.544 Dihedral: 7 39 9 40 -6.072 -5.496 Dihedral: 40 9 31 10 5.843 5.258 Dihedral: 10 31 23 28 -5.848 -5.341 Dihedral: 28 23 12 14 5.591 4.829 Dihedral: 14 12 6 13 -5.828 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 227 -18979.0149513 -0.0000532 0.001144 0.017155 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.621144Ha -20.4387338Ha 1.44E-02 212.3m 1 Ef -18978.614559Ha -20.4321491Ha 1.12E-02 212.4m 2 Ef -18978.622114Ha -20.4397040Ha 2.48E-03 212.4m 3 Ef -18978.621422Ha -20.4390119Ha 1.22E-03 212.5m 4 Ef -18978.621310Ha -20.4389000Ha 8.23E-04 212.5m 5 Ef -18978.621274Ha -20.4388639Ha 5.70E-04 212.6m 6 Ef -18978.621273Ha -20.4388626Ha 9.06E-05 212.6m 7 Ef -18978.621293Ha -20.4388831Ha 3.77E-05 212.7m 8 Ef -18978.621297Ha -20.4388869Ha 1.86E-05 212.7m 9 Ef -18978.621298Ha -20.4388883Ha 1.05E-05 212.8m 10 Ef -18978.621300Ha -20.4388895Ha 5.08E-06 212.8m 11 Ef -18978.621300Ha -20.4388904Ha 2.39E-06 212.9m 12 Ef -18978.621301Ha -20.4388910Ha 1.02E-06 212.9m 13 Ef -18978.621301Ha -20.4388911Ha 6.09E-07 213.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16872Ha -4.591eV Energy of Lowest Unoccupied Molecular Orbital: -0.11542Ha -3.141eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.712789 21.102913 17.656702 -0.000408 0.000176 -0.000021 df S 14.385111 22.150856 21.481203 0.000141 0.000015 -0.000176 df Au 15.824435 18.589690 8.775788 -0.000627 -0.000030 -0.000204 df S 13.394410 19.293407 4.942413 0.000353 0.000207 -0.000019 df Au 18.037348 24.258844 13.257156 0.000258 -0.000491 0.000344 df Au 21.891825 26.620510 16.117624 0.001390 0.003013 -0.000410 df Au 13.709363 25.312156 10.319499 -0.001510 0.002412 -0.000167 df Au 14.642667 15.398974 13.215253 0.000022 -0.000237 0.000376 df Au 10.711564 17.602054 16.053057 -0.003225 -0.000929 -0.000293 df Au 16.018707 11.127908 10.328234 -0.001425 -0.003551 -0.000194 df Au 23.338629 22.504415 13.254896 0.000385 0.000444 0.000369 df Au 27.363747 20.333416 15.712723 -0.003196 -0.000064 0.000744 df Au 21.980646 26.882235 10.792304 -0.001434 -0.003498 -0.000341 df Au 27.064603 20.218461 10.383700 0.003892 0.000249 -0.000041 df Au 13.541746 20.929642 13.188347 -0.000006 0.000039 0.000553 df S 8.473197 15.887855 19.611052 -0.000251 0.000126 0.000174 df S 29.539155 19.366238 6.671827 -0.000043 0.000162 0.000250 df Au 24.001869 16.936858 13.277134 -0.000888 -0.000395 -0.000042 df Au 21.856315 19.601229 17.671277 0.000213 0.000353 -0.000215 df S 23.933222 21.058465 21.499528 -0.000216 0.000167 0.000233 df Au 20.217558 21.660347 8.804663 -0.000087 -0.000156 0.000449 df S 22.132312 23.475160 5.036082 0.000150 -0.000095 0.000449 df Au 24.108455 12.450010 16.157419 0.002262 -0.002254 -0.000001 df S 21.276227 30.970355 8.799766 0.000171 -0.000403 0.000017 df S 21.388160 29.139243 19.851299 -0.000487 0.000140 0.000063 df Au 19.824732 13.205715 13.241421 0.000457 -0.000331 -0.000275 df S 26.490190 11.565328 19.929455 0.000450 -0.000518 0.000241 df Au 24.319281 12.210786 10.819132 -0.002691 0.002841 -0.000070 df S 28.207803 10.869664 8.759465 0.000196 0.000348 0.000330 df S 31.171188 18.756028 17.732086 0.000208 -0.000416 0.000199 df Au 15.873757 10.821374 15.669137 0.001232 0.002758 0.000839 df S 12.581500 8.289906 17.628997 -0.000329 0.000063 -0.000147 df S 13.945690 9.484889 6.649474 0.000093 -0.000047 0.000256 df S 13.284169 27.877480 6.588816 0.000069 0.000377 0.000099 df Au 17.958784 15.902872 17.667230 -0.000670 0.000180 -0.000035 df S 18.229289 13.382030 21.508921 0.000306 0.000660 -0.000097 df Au 20.702986 16.348757 8.786844 0.000140 0.000558 -0.000221 df S 21.310159 13.857450 4.971627 -0.000213 0.000139 -0.000426 df Au 13.429537 25.509667 15.662775 0.002130 -0.002629 0.000422 df Au 10.446625 17.549455 10.713015 0.003275 0.000057 -0.000707 df S 7.259551 14.906578 8.739641 0.000326 0.000347 -0.000280 df S 12.808846 29.565509 17.754910 -0.000181 0.000054 0.000039 df Au 10.587318 12.124446 18.603936 0.000315 0.000056 0.000108 df Au 10.618284 12.200129 7.728932 -0.000051 0.000091 0.000239 df Au 17.118859 29.331780 18.741278 0.000627 -0.000103 -0.000040 df Au 17.297255 29.371326 7.708150 -0.000202 -0.000232 -0.000032 df Au 28.771166 15.187236 18.782646 -0.000285 0.000455 -0.000474 df Au 28.850549 15.131323 7.756188 -0.000027 0.000028 -0.000098 df Au 20.789698 9.986185 7.125409 0.000052 -0.000398 0.000265 df S 20.416744 5.895682 8.868906 0.000050 -0.000154 0.000304 df Au 20.913413 6.405784 13.240244 -0.000018 -0.000416 0.000220 df Au 19.896655 9.835373 19.385360 -0.000061 -0.000250 -0.000305 df S 21.540008 6.088126 17.613228 -0.000467 -0.000327 0.000009 df Au 25.737935 24.973051 7.180527 -0.000120 -0.000554 -0.000013 df S 29.420998 26.730795 8.996452 0.000215 -0.000052 -0.000019 df Au 28.683354 26.921583 13.366332 0.000024 0.000304 0.000435 df Au 26.176460 24.306824 19.439205 -0.000013 0.000256 0.000052 df S 28.616205 27.633450 17.743422 -0.000069 0.000046 -0.000067 df Au 10.319074 21.735333 7.049191 -0.000023 0.000068 -0.000010 df S 6.986656 24.158407 8.763534 -0.000118 0.000394 -0.000425 df Au 7.126571 23.438041 13.144369 -0.000373 0.000104 -0.000129 df Au 10.511379 22.476572 19.300824 0.000220 0.000081 -0.000043 df S 6.452800 22.967268 17.506062 -0.000173 0.000287 0.000418 df Au 18.881302 18.852737 13.224572 -0.000235 -0.000183 0.000233 df C 6.224393 16.155241 5.662447 0.000061 -0.000126 0.000500 df C 12.979662 6.270763 7.540170 -0.000007 -0.000498 0.000209 df C 5.227466 15.483940 18.434078 -0.000338 -0.000042 -0.000491 df C 13.565730 7.063818 20.735455 0.000149 -0.000302 0.000093 df C 5.387391 26.127085 18.455718 0.000250 -0.000975 -0.000131 df C 4.077481 22.494712 7.858410 0.000117 0.000095 0.000030 df C 15.250182 21.621928 3.172407 -0.000405 -0.000616 0.000572 df C 14.156590 19.142258 23.190743 -0.000022 -0.000318 0.000045 df C 11.264276 29.247668 20.857792 -0.000409 -0.000072 0.000079 df C 22.777534 32.226477 19.072743 0.000027 0.000174 -0.000237 df C 22.921146 31.332946 5.753386 0.000176 0.000147 0.000089 df C 11.028082 30.387637 7.414443 -0.000118 0.000083 0.000194 df C 23.261898 20.747172 3.218992 -0.000265 -0.000090 0.000005 df C 29.437779 30.079108 8.084620 0.000226 -0.000534 -0.000027 df C 31.898906 26.988476 18.660773 -0.000161 0.000233 0.000070 df C 21.427799 22.710935 23.228040 0.000769 -0.000459 -0.000583 df C 31.762414 20.280492 20.802839 0.000185 0.000494 -0.000007 df C 28.481837 8.840930 19.126704 -0.000531 0.000776 0.000335 df C 27.622469 9.399944 5.656241 -0.000004 -0.000359 -0.000336 df C 32.795313 20.112739 7.620824 -0.000117 -0.000183 0.000067 df C 18.347231 14.278682 3.222599 0.000413 -0.000123 0.000346 df C 23.306230 4.207480 7.954697 0.000092 -0.000201 0.000038 df C 19.331799 3.561880 18.495279 0.000650 0.000519 -0.000247 df C 20.924072 14.717934 23.231343 0.000129 0.000059 0.000101 df H 5.850963 14.556897 4.395420 -0.000211 -0.000136 -0.000367 df H 7.652777 17.406026 4.833293 0.000269 0.000297 -0.000131 df H 4.463024 17.204814 5.975952 -0.000503 0.000255 -0.000026 df H 12.036304 6.253752 9.379190 0.000194 0.000247 -0.000706 df H 14.699412 5.117697 7.609764 -0.000212 0.000465 0.000093 df H 11.702407 5.569790 6.067477 0.000548 0.000354 0.000038 df H 4.215998 14.278000 19.782084 0.000422 0.000326 -0.000142 df H 5.214819 14.627068 16.553572 0.000294 0.000029 0.000661 df H 4.362842 17.365557 18.373870 0.000263 -0.000398 0.000117 df H 14.187092 5.105102 20.465201 -0.000143 0.000107 0.000129 df H 11.927907 7.101287 22.004987 -0.000021 0.000292 0.000070 df H 15.112252 8.191027 21.525322 -0.000040 0.000017 -0.000231 df H 5.302283 26.182923 20.527292 -0.000058 0.000105 0.000372 df H 3.491818 26.419778 17.665115 -0.000253 0.000078 0.000011 df H 6.676111 27.583854 17.748378 0.000319 0.000458 -0.000186 df H 4.047280 20.587470 8.657854 0.000033 -0.000274 0.000017 df H 3.992258 22.415022 5.788989 -0.000226 0.000013 0.000088 df H 2.477010 23.593318 8.585700 0.000322 -0.000088 -0.000096 df H 14.055995 22.375839 1.654977 -0.000055 -0.000097 0.000274 df H 16.881498 20.635954 2.357247 -0.000042 -0.000000 -0.000157 df H 15.913065 23.162680 4.381416 0.000090 -0.000067 -0.000240 df H 16.033831 18.721298 23.960841 -0.000191 0.000005 -0.000161 df H 13.562476 17.600809 21.949327 0.000182 0.000422 0.000177 df H 12.796495 19.382163 24.736012 0.000229 0.000083 -0.000243 df H 11.557316 27.366912 21.674325 -0.000196 -0.000147 0.000462 df H 9.240185 29.588122 20.580607 0.000178 -0.000120 -0.000247 df H 12.047312 30.698948 22.113843 0.000362 -0.000055 -0.000027 df H 22.144754 32.892719 17.218566 -0.000360 -0.000007 -0.000028 df H 24.836835 31.976512 19.086337 0.000273 -0.000464 0.000126 df H 22.198171 33.560642 20.551173 -0.000280 -0.000221 0.000360 df H 21.662107 32.312910 4.429814 0.000099 0.000270 -0.000283 df H 23.494834 29.501577 4.971747 0.000135 -0.000107 -0.000448 df H 24.590161 32.511725 6.097903 -0.000522 0.000289 -0.000007 df H 9.143877 29.525523 7.438408 0.000143 -0.000011 -0.000264 df H 11.131028 31.838222 5.935565 -0.000086 -0.000060 -0.000072 df H 11.462722 31.220417 9.257281 0.000261 0.000131 -0.000488 df H 24.599457 21.427792 1.788642 0.000167 0.000050 0.000153 df H 21.614717 19.895397 2.291361 0.000176 0.000149 -0.000249 df H 24.175483 19.340760 4.428117 -0.000105 0.000287 -0.000343 df H 29.460188 30.184577 6.014287 0.000004 0.000249 -0.000068 df H 31.165845 30.933387 8.851950 0.000129 0.000277 0.000064 df H 27.779048 31.059737 8.836347 -0.000012 0.000443 0.000108 df H 33.068213 28.530472 17.916683 -0.000184 -0.000184 -0.000259 df H 32.538978 25.181846 17.883996 0.000142 -0.000155 0.000120 df H 31.994690 26.960207 20.731439 0.000045 -0.000050 0.000091 df H 20.180744 21.267364 24.043750 -0.000330 -0.000433 -0.000071 df H 20.322586 23.946923 21.990523 -0.000373 0.000253 -0.000235 df H 22.310058 23.821913 24.740702 0.000246 0.000190 0.000167 df H 33.086448 21.842737 20.486332 0.000089 0.000094 0.000073 df H 32.631763 18.878796 22.057199 -0.000379 -0.000083 -0.000216 df H 30.010302 20.999930 21.639147 0.000090 0.000098 -0.000079 df H 29.349672 9.066957 17.261954 -0.000046 0.000093 0.000106 df H 27.259773 7.164171 19.144702 -0.000196 -0.000384 0.000034 df H 29.950072 8.675398 20.582029 0.000168 0.000157 0.000182 df H 27.493495 7.351491 5.945131 0.000100 -0.000274 -0.000046 df H 29.236983 9.820652 4.424767 -0.000055 0.000155 -0.000305 df H 25.872115 10.103368 4.802479 -0.000124 0.000194 -0.000182 df H 32.970472 22.178388 7.581498 -0.000364 -0.000140 -0.000183 df H 34.080713 19.257056 6.236962 0.000047 0.000064 -0.000083 df H 33.202127 19.398913 9.518812 -0.000327 -0.000093 -0.000117 df H 18.317786 12.912107 1.663899 0.000076 0.000120 -0.000282 df H 18.341626 16.208086 2.463897 -0.000019 0.000144 -0.000097 df H 16.697543 14.009468 4.440373 -0.000117 0.000029 0.000268 df H 23.375455 4.134544 5.885418 -0.000021 0.000038 0.000419 df H 23.175990 2.288283 8.723215 0.000071 0.000708 -0.000132 df H 24.988659 5.149650 8.699129 -0.000033 -0.000378 -0.000379 df H 19.237539 3.485659 20.564990 0.000058 0.000101 0.000113 df H 20.085955 1.775089 17.756963 -0.000196 -0.000321 -0.000162 df H 17.453905 3.909869 17.697829 -0.000177 -0.000214 -0.000265 df H 22.525204 15.093936 21.981363 -0.000232 -0.000149 0.000626 df H 21.486918 13.379623 24.709421 0.000141 0.000259 -0.000425 df H 20.287801 16.494007 24.088391 -0.000044 -0.000306 -0.000199 df binding energy -20.8325882Ha -566.88381eV -13072.908kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8108432Ha Electrostatic = -0.2830764Ha Exchange-correlation = 7.3491062Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3936971Ha ===================== Total DFT-D energy = -18979.0149982Ha Total Energy Binding E Time Iter Ef -18979.014998Ha -20.8325882Ha 213.2m 15 Df binding energy extrapolated to T=0K -20.8325882 Ha -566.88381 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 228 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.844027 11.167181 9.343525 2 S 7.612273 11.721728 11.367363 3 Au 8.373931 9.837240 4.643947 4 S 7.088017 10.209631 2.615412 5 Au 9.544953 12.837228 7.015385 6 Au 11.584655 14.086967 8.529079 7 Au 7.254683 13.394616 5.460844 8 Au 7.748566 8.148786 6.993211 9 Au 5.668316 9.314606 8.494912 10 Au 8.476735 5.888635 5.465466 11 Au 12.350271 11.908824 7.014189 12 Au 14.480271 10.759981 8.314815 13 Au 11.631657 14.225466 5.711042 14 Au 14.321971 10.699149 5.494818 15 Au 7.165983 11.075490 6.978973 16 S 4.483823 8.407491 10.377722 17 S 15.631447 10.248172 3.530579 18 Au 12.701242 8.962599 7.025957 19 Au 11.565864 10.372524 9.351237 20 S 12.664916 11.143660 11.377060 21 Au 10.698671 11.462162 4.659227 22 S 11.711915 12.422520 2.664980 23 Au 12.757645 6.588262 8.550138 24 S 11.258895 16.388806 4.656635 25 S 11.318127 15.419823 10.504855 26 Au 10.490797 6.988163 7.007058 27 S 14.018005 6.120108 10.546213 28 Au 12.869209 6.461669 5.725238 29 S 14.926926 5.751978 4.635309 30 S 16.495083 9.925262 9.383416 31 Au 8.400030 5.726424 8.291750 32 S 6.657843 4.386829 9.328863 33 S 7.379741 5.019187 3.518750 34 S 7.029679 14.752127 3.486651 35 Au 9.503379 8.415437 9.349095 36 S 9.646524 7.081465 11.382031 37 Au 10.955548 8.651390 4.649798 38 S 11.276850 7.333047 2.630872 39 Au 7.106605 13.499135 8.288383 40 Au 5.528116 9.286772 5.669083 41 S 3.841589 7.888222 4.624819 42 S 6.778150 15.645393 9.395494 43 Au 5.602568 6.415980 9.844779 44 Au 5.618954 6.456030 4.089975 45 Au 9.058910 15.521709 9.917457 46 Au 9.153313 15.542636 4.078977 47 Au 15.225045 8.036739 9.939348 48 Au 15.267053 8.007151 4.104398 49 Au 11.001435 5.284461 3.770604 50 S 10.804075 3.119860 4.693223 51 Au 11.066901 3.389795 7.006435 52 Au 10.528857 5.204655 10.258291 53 S 11.398482 3.221698 9.320519 54 Au 13.619928 13.215170 3.799771 55 S 15.568922 14.145328 4.760717 56 Au 15.178577 14.246288 7.073158 57 Au 13.851986 12.862617 10.286784 58 S 15.143044 14.622992 9.389414 59 Au 5.460619 11.501843 3.730271 60 S 3.697179 12.784078 4.637462 61 Au 3.771219 12.402877 6.955701 62 Au 5.562382 11.894090 10.213556 63 S 3.414674 12.153755 9.263809 64 Au 9.991555 9.976439 6.998142 65 C 3.293807 8.548985 2.996438 66 C 6.868541 3.318345 3.990086 67 C 2.766256 8.193748 9.754894 68 C 7.178675 3.738012 10.972730 69 C 2.850884 13.825858 9.766345 70 C 2.157710 11.903689 4.158492 71 C 8.070049 11.441831 1.678765 72 C 7.491345 10.129647 12.272013 73 C 5.960798 15.477199 11.037468 74 C 12.053352 17.053517 10.092861 75 C 12.129348 16.580681 3.044561 76 C 5.835810 16.080445 3.923554 77 C 12.309666 10.978930 1.703417 78 C 15.577802 15.917179 4.278197 79 C 16.880174 14.281686 9.874856 80 C 11.339103 12.018109 12.291749 81 C 16.807946 10.731974 11.008388 82 C 15.071939 4.678419 10.121416 83 C 14.617181 4.974236 2.993154 84 C 17.354532 10.643203 4.032766 85 C 9.708936 7.555953 1.705326 86 C 12.333126 2.226503 4.209445 87 C 10.229948 1.884866 9.787280 88 C 11.072542 7.788395 12.293497 89 H 3.096196 7.703178 2.325956 90 H 4.049675 9.210873 2.557669 91 H 2.361731 9.104395 3.162338 92 H 6.369338 3.309343 4.963254 93 H 7.778594 2.708168 4.026914 94 H 6.192647 2.947406 3.210770 95 H 2.231010 7.555592 10.468228 96 H 2.759563 7.740311 8.759773 97 H 2.308717 9.189457 9.723033 98 H 7.507486 2.701504 10.829718 99 H 6.311976 3.757839 11.644538 100 H 7.997059 4.334505 11.390710 101 H 2.805848 13.855406 10.862575 102 H 1.847791 13.980745 9.347976 103 H 3.532846 14.596747 9.392037 104 H 2.141729 10.894420 4.581539 105 H 2.112612 11.861519 3.063401 106 H 1.310777 12.485046 4.543357 107 H 7.438112 11.840784 0.875776 108 H 8.933304 10.920077 1.247401 109 H 8.420831 12.257163 2.318546 110 H 8.484738 9.906884 12.679531 111 H 7.176953 9.313947 11.615084 112 H 6.771614 10.256599 13.089734 113 H 6.115868 14.481946 11.469559 114 H 4.889695 15.657360 10.890788 115 H 6.375163 16.245184 11.702142 116 H 11.718499 17.406077 9.111673 117 H 13.143087 16.921241 10.100055 118 H 11.746766 17.759527 10.875212 119 H 11.463093 17.099256 2.344157 120 H 12.432930 15.611562 2.630935 121 H 13.012553 17.204464 3.226871 122 H 4.838731 15.624234 3.936236 123 H 5.890286 16.848062 3.140965 124 H 6.065811 16.521133 4.898742 125 H 13.017472 11.339099 0.946508 126 H 11.438015 10.528190 1.212536 127 H 12.793115 10.234689 2.343259 128 H 15.589660 15.972990 3.182624 129 H 16.492255 16.369244 4.684250 130 H 14.700039 16.436105 4.675994 131 H 17.498945 15.097676 9.481100 132 H 17.218886 13.325659 9.463803 133 H 16.930861 14.266727 10.970605 134 H 10.679190 11.254205 12.723405 135 H 10.754249 12.672166 11.636884 136 H 11.805974 12.606013 13.092216 137 H 17.508594 11.558678 10.840900 138 H 17.267985 9.990228 11.672167 139 H 15.880768 11.112684 11.450943 140 H 15.531177 4.798027 9.134633 141 H 14.425251 3.791116 10.130940 142 H 15.848895 4.590823 10.891541 143 H 14.548931 3.890242 3.146028 144 H 15.471545 5.196865 2.341486 145 H 13.690934 5.346472 2.541362 146 H 17.447222 11.736297 4.011956 147 H 18.034736 10.190395 3.300458 148 H 17.569809 10.265463 5.037138 149 H 9.693355 6.832793 0.880497 150 H 9.705971 8.576950 1.303838 151 H 8.835959 7.413491 2.349744 152 H 12.369758 2.187907 3.114429 153 H 12.264206 1.210907 4.616127 154 H 13.223429 2.725077 4.603381 155 H 10.180067 1.844531 10.882524 156 H 10.629029 0.939337 9.396580 157 H 9.236209 2.069014 9.365288 158 H 11.919825 7.987367 11.632036 159 H 11.370387 7.080192 13.075662 160 H 10.735842 8.728252 12.747027 ---------------------------------------------------------------------- Energy is -20.832588184 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.152 4.544 Dihedral: 7 39 9 40 -6.026 -5.496 Dihedral: 40 9 31 10 5.827 5.258 Dihedral: 10 31 23 28 -5.875 -5.341 Dihedral: 28 23 12 14 5.566 4.829 Dihedral: 14 12 6 13 -5.802 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 228 -18979.0149982 -0.0000469 0.000975 0.021211 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.621261Ha -20.4388508Ha 1.44E-02 213.3m 1 Ef -18978.614668Ha -20.4322577Ha 1.12E-02 213.3m 2 Ef -18978.622223Ha -20.4398128Ha 2.48E-03 213.4m 3 Ef -18978.621541Ha -20.4391314Ha 1.23E-03 213.4m 4 Ef -18978.621430Ha -20.4390195Ha 8.30E-04 213.5m 5 Ef -18978.621393Ha -20.4389828Ha 5.75E-04 213.5m 6 Ef -18978.621390Ha -20.4389801Ha 9.07E-05 213.6m 7 Ef -18978.621410Ha -20.4390004Ha 3.78E-05 213.6m 8 Ef -18978.621414Ha -20.4390043Ha 1.87E-05 213.7m 9 Ef -18978.621416Ha -20.4390057Ha 1.05E-05 213.7m 10 Ef -18978.621417Ha -20.4390067Ha 5.72E-06 213.8m 11 Ef -18978.621418Ha -20.4390077Ha 2.57E-06 213.8m 12 Ef -18978.621418Ha -20.4390082Ha 1.11E-06 213.9m 13 Ef -18978.621418Ha -20.4390084Ha 6.62E-07 213.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16878Ha -4.593eV Energy of Lowest Unoccupied Molecular Orbital: -0.11549Ha -3.143eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.711839 21.102047 17.655944 -0.000427 0.000191 -0.000039 df S 14.385379 22.151971 21.480205 0.000292 0.000428 -0.000370 df Au 15.824816 18.588946 8.777348 -0.000586 -0.000066 0.000046 df S 13.394686 19.292281 4.943275 0.000326 0.000100 -0.000033 df Au 18.036895 24.258787 13.256920 0.000181 -0.000555 0.000435 df Au 21.893244 26.620077 16.117289 0.001399 0.003094 -0.000393 df Au 13.706673 25.313306 10.319472 -0.001590 0.002402 -0.000061 df Au 14.642467 15.402742 13.215625 0.000076 -0.000027 0.000257 df Au 10.709094 17.603983 16.053111 -0.003288 -0.000944 -0.000265 df Au 16.020331 11.129238 10.331245 -0.001294 -0.003435 0.000000 df Au 23.337569 22.502831 13.253080 0.000446 0.000257 0.000310 df Au 27.360999 20.331184 15.713390 -0.003373 -0.000087 0.000553 df Au 21.981941 26.883523 10.793423 -0.001357 -0.003492 -0.000277 df Au 27.064172 20.218644 10.385972 0.003817 0.000277 0.000140 df Au 13.542176 20.930317 13.184913 0.000095 0.000088 0.000350 df S 8.463108 15.889392 19.607258 -0.000300 0.000132 0.000249 df S 29.544168 19.368708 6.676613 0.000080 0.000280 0.000141 df Au 24.002277 16.935572 13.278863 -0.000836 -0.000280 0.000071 df Au 21.856671 19.603482 17.669388 0.000119 0.000312 -0.000451 df S 23.937012 21.058217 21.501073 -0.000022 0.000430 0.000390 df Au 20.219741 21.657190 8.803184 -0.000028 -0.000235 0.000473 df S 22.133647 23.473507 5.035191 0.000225 -0.000168 0.000419 df Au 24.108246 12.448546 16.156405 0.002259 -0.002220 0.000034 df S 21.273335 30.970134 8.796910 0.000015 -0.000376 0.000243 df S 21.389024 29.142296 19.848041 -0.000792 -0.000414 0.000175 df Au 19.824758 13.207480 13.241515 0.000386 -0.000237 -0.000361 df S 26.493705 11.557687 19.924005 0.000511 -0.000529 0.000082 df Au 24.318027 12.207102 10.817711 -0.002606 0.002696 -0.000106 df S 28.206086 10.872323 8.755788 0.000178 0.000718 0.000463 df S 31.168025 18.752350 17.736362 0.000143 -0.000683 0.000026 df Au 15.874345 10.822198 15.669939 0.001257 0.002638 0.000806 df S 12.581876 8.294879 17.633199 -0.000211 0.000038 -0.000079 df S 13.944539 9.477393 6.655890 0.000043 -0.000153 0.000228 df S 13.276403 27.882294 6.591626 -0.000124 0.000311 -0.000062 df Au 17.963491 15.902448 17.666950 -0.000539 0.000087 -0.000007 df S 18.227752 13.386066 21.510074 -0.000125 0.000629 -0.000367 df Au 20.701501 16.345444 8.790761 0.000054 0.000624 0.000117 df S 21.309218 13.859060 4.968534 -0.000190 0.000209 -0.000570 df Au 13.429242 25.508007 15.661409 0.002166 -0.002771 0.000272 df Au 10.445204 17.551276 10.713229 0.003352 0.000179 -0.000628 df S 7.261693 14.905160 8.735544 0.000467 0.000222 -0.000204 df S 12.810258 29.565161 17.754944 -0.000019 0.000075 -0.000157 df Au 10.580835 12.127223 18.603216 0.000275 0.000051 0.000127 df Au 10.618172 12.195838 7.731691 -0.000213 0.000160 0.000255 df Au 17.121109 29.336916 18.736871 0.000639 -0.000047 0.000006 df Au 17.292947 29.373767 7.708809 -0.000023 -0.000120 -0.000030 df Au 28.772304 15.181796 18.781822 -0.000219 0.000549 -0.000466 df Au 28.852740 15.132020 7.759111 -0.000118 -0.000379 0.000003 df Au 20.790084 9.985165 7.121566 0.000049 -0.000614 0.000353 df S 20.421273 5.894892 8.864305 0.000132 -0.000131 0.000352 df Au 20.911792 6.407097 13.236245 0.000016 -0.000398 0.000140 df Au 19.896097 9.838809 19.386274 -0.000004 -0.000220 -0.000272 df S 21.534937 6.090365 17.610407 -0.000568 -0.000419 -0.000095 df Au 25.736765 24.975555 7.180351 -0.000328 -0.000531 -0.000064 df S 29.421812 26.734588 8.995368 0.000395 -0.000399 0.000079 df Au 28.681853 26.921934 13.365527 -0.000043 0.000298 0.000426 df Au 26.179401 24.305907 19.441150 0.000054 0.000231 0.000082 df S 28.618798 27.630725 17.743910 -0.000346 -0.000043 -0.000037 df Au 10.317258 21.734355 7.048970 -0.000163 0.000110 0.000080 df S 6.984076 24.155192 8.763071 0.000208 0.000516 -0.000307 df Au 7.126873 23.435922 13.143440 -0.000357 0.000095 -0.000133 df Au 10.509949 22.477771 19.301071 0.000101 0.000081 -0.000060 df S 6.452473 22.968425 17.504873 0.000048 -0.000096 0.000253 df Au 18.880171 18.853447 13.223699 -0.000377 -0.000177 0.000101 df C 6.233277 16.149176 5.653340 0.000059 -0.000125 0.000423 df C 12.975994 6.267240 7.555723 0.000035 -0.000131 -0.000005 df C 5.220637 15.485670 18.422866 -0.000045 -0.000010 -0.000207 df C 13.563751 7.074257 20.742095 -0.000053 -0.000285 0.000258 df C 5.388909 26.133087 18.452190 -0.000006 -0.000495 0.000123 df C 4.075428 22.485054 7.859594 -0.000195 0.000014 -0.000147 df C 15.249903 21.620380 3.170287 -0.000255 -0.000515 0.000404 df C 14.154246 19.141846 23.193104 -0.000045 -0.000714 0.000351 df C 11.274840 29.246925 20.864614 -0.000421 0.000115 0.000604 df C 22.782727 32.229814 19.062678 0.000209 0.000448 -0.000209 df C 22.912543 31.329085 5.744403 0.000255 0.000270 -0.000513 df C 11.024097 30.391772 7.429363 0.000016 0.000005 0.000007 df C 23.267737 20.747110 3.218325 -0.000100 0.000072 -0.000236 df C 29.431885 30.086721 8.085454 0.000340 0.000152 -0.000278 df C 31.902560 26.978736 18.656739 -0.000051 0.000326 0.000184 df C 21.431053 22.707341 23.231442 0.000657 -0.000529 -0.000551 df C 31.755082 20.272192 20.812486 0.000198 0.000362 0.000363 df C 28.486396 8.836524 19.116347 -0.000581 0.000705 0.000309 df C 27.620623 9.408103 5.648682 0.000047 -0.000273 -0.000203 df C 32.797806 20.117527 7.632183 0.000029 -0.000117 -0.000026 df C 18.346805 14.279914 3.218184 0.000530 -0.000064 0.000308 df C 23.315133 4.212764 7.955739 -0.000419 -0.000053 0.000055 df C 19.325836 3.565712 18.493834 0.000894 0.000542 -0.000141 df C 20.925406 14.719919 23.235299 0.000259 0.000228 0.000329 df H 5.857756 14.550059 4.388428 -0.000284 0.000040 -0.000355 df H 7.665483 17.395005 4.823957 0.000238 0.000227 -0.000095 df H 4.473184 17.202228 5.960305 -0.000451 0.000137 -0.000155 df H 12.036820 6.255521 9.397766 0.000077 0.000235 -0.000464 df H 14.694221 5.110229 7.624512 0.000006 0.000273 0.000123 df H 11.693135 5.563121 6.088424 0.000386 0.000231 -0.000073 df H 4.206179 14.276090 19.765858 0.000353 0.000209 -0.000129 df H 5.209883 14.631510 16.539934 0.000191 -0.000141 0.000359 df H 4.354826 17.367596 18.364176 0.000169 -0.000167 0.000100 df H 14.190049 5.116802 20.474609 -0.000176 0.000094 0.000098 df H 11.924344 7.109499 22.008358 0.000202 0.000299 -0.000101 df H 15.105856 8.206398 21.533203 -0.000090 0.000048 -0.000260 df H 5.300700 26.187507 20.523360 -0.000071 0.000034 0.000283 df H 3.495076 26.428537 17.657928 -0.000367 0.000074 0.000015 df H 6.684334 27.584934 17.746131 0.000495 0.000421 -0.000251 df H 4.054222 20.575380 8.654695 0.000149 -0.000447 0.000037 df H 3.987536 22.410284 5.790313 -0.000227 0.000037 0.000154 df H 2.473282 23.577966 8.592305 0.000238 -0.000012 -0.000093 df H 14.055960 22.367241 1.649394 -0.000055 -0.000171 0.000283 df H 16.883310 20.634999 2.359509 -0.000129 0.000051 -0.000150 df H 15.908849 23.164455 4.377325 0.000106 -0.000075 -0.000189 df H 16.031374 18.722150 23.963258 -0.000279 0.000045 -0.000214 df H 13.560923 17.599793 21.951544 0.000215 0.000310 0.000090 df H 12.794284 19.385039 24.738043 0.000231 0.000141 -0.000174 df H 11.576598 27.367038 21.678936 -0.000163 -0.000060 0.000326 df H 9.248607 29.580673 20.594072 0.000113 -0.000170 -0.000255 df H 12.059709 30.699953 22.116237 0.000326 -0.000233 -0.000174 df H 22.155261 32.890288 17.203869 -0.000464 0.000169 -0.000189 df H 24.842178 31.978676 19.084930 0.000433 -0.000502 0.000162 df H 22.197845 33.569912 20.533658 -0.000307 -0.000121 0.000309 df H 21.649785 32.307948 4.425266 0.000286 0.000146 -0.000015 df H 23.482213 29.495807 4.965185 0.000059 -0.000092 -0.000353 df H 24.581849 32.508223 6.084213 -0.000639 0.000294 -0.000022 df H 9.139062 29.529927 7.449929 -0.000008 -0.000189 -0.000250 df H 11.128994 31.848957 5.956776 -0.000015 0.000007 -0.000144 df H 11.458912 31.216491 9.277008 0.000295 0.000294 -0.000158 df H 24.609181 21.429969 1.792937 0.000019 0.000152 0.000130 df H 21.622735 19.898325 2.283719 0.000141 0.000151 -0.000303 df H 24.173849 19.338403 4.431740 -0.000130 0.000093 -0.000019 df H 29.453097 30.191097 6.015892 -0.000007 0.000168 0.000190 df H 31.158516 30.942940 8.852887 0.000123 0.000193 -0.000001 df H 27.769206 31.059313 8.838343 -0.000068 0.000297 0.000073 df H 33.077416 28.517059 17.914131 -0.000060 -0.000263 -0.000120 df H 32.535862 25.170603 17.878038 0.000060 -0.000162 0.000129 df H 32.001484 26.948383 20.726687 0.000123 -0.000031 -0.000123 df H 20.185438 21.264494 24.049586 -0.000293 -0.000243 -0.000057 df H 20.324026 23.941567 21.994253 -0.000336 0.000127 -0.000213 df H 22.314577 23.818236 24.742913 0.000258 0.000040 0.000094 df H 33.070981 21.842401 20.497668 0.000264 0.000291 -0.000031 df H 32.633093 18.870609 22.060834 -0.000366 -0.000076 -0.000241 df H 29.998771 20.978974 21.651174 -0.000067 0.000096 -0.000070 df H 29.355850 9.068167 17.254016 -0.000153 0.000071 0.000394 df H 27.266053 7.159633 19.128326 0.000035 -0.000134 0.000043 df H 29.953588 8.666058 20.571327 0.000065 0.000086 0.000002 df H 27.481187 7.359035 5.934664 0.000153 -0.000612 -0.000038 df H 29.240967 9.820850 4.421040 0.000116 0.000121 -0.000502 df H 25.875730 10.123190 4.791114 -0.000405 0.000379 -0.000318 df H 32.971448 22.183123 7.588790 -0.000439 -0.000142 -0.000166 df H 34.085087 19.258228 6.252922 -0.000105 0.000027 -0.000015 df H 33.200365 19.407662 9.532649 -0.000330 -0.000103 -0.000078 df H 18.317155 12.914371 1.658007 0.000017 0.000041 -0.000416 df H 18.339084 16.210069 2.460882 -0.000060 0.000196 -0.000147 df H 16.697766 14.008452 4.436667 -0.000128 0.000001 0.000351 df H 23.395188 4.140552 5.886327 0.000184 -0.000099 0.000303 df H 23.185695 2.291244 8.719610 0.000069 0.000558 -0.000200 df H 24.994302 5.156613 8.707885 0.000207 -0.000196 -0.000294 df H 19.227633 3.489811 20.563772 -0.000001 -0.000007 0.000243 df H 20.080842 1.777934 17.758428 -0.000158 -0.000356 -0.000147 df H 17.449239 3.914539 17.692090 -0.000321 -0.000090 -0.000398 df H 22.525932 15.095571 21.983752 -0.000152 -0.000079 0.000507 df H 21.487031 13.379185 24.712437 0.000197 0.000105 -0.000271 df H 20.291054 16.496600 24.092685 0.000001 -0.000233 -0.000213 df binding energy -20.8326500Ha -566.88549eV -13072.946kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8366816Ha Electrostatic = -0.2555007Ha Exchange-correlation = 7.3472516Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3936416Ha ===================== Total DFT-D energy = -18979.0150601Ha Total Energy Binding E Time Iter Ef -18979.015060Ha -20.8326500Ha 214.1m 15 Df binding energy extrapolated to T=0K -20.8326500 Ha -566.88549 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 229 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.843525 11.166722 9.343123 2 S 7.612415 11.722318 11.366835 3 Au 8.374132 9.836847 4.644772 4 S 7.088162 10.209036 2.615868 5 Au 9.544714 12.837197 7.015260 6 Au 11.585406 14.086738 8.528902 7 Au 7.253259 13.395225 5.460829 8 Au 7.748460 8.150780 6.993408 9 Au 5.667008 9.315626 8.494941 10 Au 8.477594 5.889339 5.467060 11 Au 12.349710 11.907985 7.013228 12 Au 14.478817 10.758799 8.315168 13 Au 11.632342 14.226148 5.711633 14 Au 14.321743 10.699246 5.496020 15 Au 7.166211 11.075847 6.977155 16 S 4.478484 8.408304 10.375714 17 S 15.634100 10.249479 3.533112 18 Au 12.701458 8.961919 7.026872 19 Au 11.566052 10.373716 9.350237 20 S 12.666921 11.143529 11.377878 21 Au 10.699826 11.460491 4.658444 22 S 11.712622 12.421645 2.664508 23 Au 12.757534 6.587487 8.549601 24 S 11.257364 16.388689 4.655124 25 S 11.318584 15.421439 10.503131 26 Au 10.490810 6.989097 7.007108 27 S 14.019865 6.116065 10.543330 28 Au 12.868546 6.459720 5.724486 29 S 14.926018 5.753386 4.633364 30 S 16.493409 9.923316 9.385679 31 Au 8.400342 5.726861 8.292175 32 S 6.658042 4.389461 9.331087 33 S 7.379132 5.015220 3.522145 34 S 7.025570 14.754675 3.488138 35 Au 9.505870 8.415213 9.348947 36 S 9.645711 7.083601 11.382641 37 Au 10.954762 8.649637 4.651871 38 S 11.276353 7.333899 2.629235 39 Au 7.106449 13.498256 8.287661 40 Au 5.527364 9.287735 5.669197 41 S 3.842722 7.887471 4.622651 42 S 6.778897 15.645209 9.395512 43 Au 5.599137 6.417450 9.844398 44 Au 5.618895 6.453760 4.091435 45 Au 9.060101 15.524427 9.915125 46 Au 9.151034 15.543928 4.079326 47 Au 15.225647 8.033861 9.938912 48 Au 15.268212 8.007520 4.105944 49 Au 11.001638 5.283922 3.768570 50 S 10.806472 3.119442 4.690788 51 Au 11.066044 3.390490 7.004319 52 Au 10.528561 5.206474 10.258775 53 S 11.395798 3.222882 9.319026 54 Au 13.619309 13.216494 3.799678 55 S 15.569352 14.147335 4.760144 56 Au 15.177783 14.246474 7.072732 57 Au 13.853542 12.862132 10.287814 58 S 15.144415 14.621550 9.389673 59 Au 5.459658 11.501325 3.730154 60 S 3.695814 12.782377 4.637218 61 Au 3.771379 12.401756 6.955209 62 Au 5.561625 11.894724 10.213687 63 S 3.414502 12.154367 9.263180 64 Au 9.990956 9.976815 6.997680 65 C 3.298508 8.545776 2.991619 66 C 6.866601 3.316481 3.998316 67 C 2.762642 8.194664 9.748961 68 C 7.177628 3.743536 10.976244 69 C 2.851688 13.829034 9.764478 70 C 2.156624 11.898578 4.159118 71 C 8.069901 11.441012 1.677644 72 C 7.490104 10.129429 12.273262 73 C 5.966389 15.476806 11.041078 74 C 12.056100 17.055283 10.087535 75 C 12.124795 16.578638 3.039807 76 C 5.833701 16.082633 3.931450 77 C 12.312756 10.978898 1.703064 78 C 15.574683 15.921207 4.278638 79 C 16.882108 14.276532 9.872721 80 C 11.340825 12.016207 12.293550 81 C 16.804066 10.727582 11.013493 82 C 15.074351 4.676087 10.115935 83 C 14.616204 4.978554 2.989154 84 C 17.355852 10.645737 4.038778 85 C 9.708711 7.556605 1.702990 86 C 12.337837 2.229299 4.209996 87 C 10.226792 1.886894 9.786515 88 C 11.073248 7.789446 12.295591 89 H 3.099791 7.699559 2.322256 90 H 4.056399 9.205040 2.552728 91 H 2.367107 9.103027 3.154057 92 H 6.369611 3.310279 4.973083 93 H 7.775847 2.704217 4.034718 94 H 6.187740 2.943877 3.221855 95 H 2.225814 7.554581 10.459641 96 H 2.756951 7.742662 8.752556 97 H 2.304475 9.190536 9.717904 98 H 7.509050 2.707695 10.834696 99 H 6.310091 3.762185 11.646321 100 H 7.993675 4.342639 11.394880 101 H 2.805010 13.857832 10.860494 102 H 1.849514 13.985380 9.344173 103 H 3.537197 14.597318 9.390848 104 H 2.145402 10.888022 4.579867 105 H 2.110113 11.859012 3.064102 106 H 1.308805 12.476923 4.546852 107 H 7.438093 11.836234 0.872822 108 H 8.934263 10.919571 1.248598 109 H 8.418600 12.258102 2.316381 110 H 8.483438 9.907335 12.680810 111 H 7.176132 9.313410 11.616257 112 H 6.770444 10.258121 13.090809 113 H 6.126072 14.482013 11.471999 114 H 4.894152 15.653418 10.897914 115 H 6.381723 16.245716 11.703409 116 H 11.724059 17.404791 9.103895 117 H 13.145915 16.922386 10.099310 118 H 11.746594 17.764433 10.865944 119 H 11.456573 17.096630 2.341750 120 H 12.426252 15.608509 2.627463 121 H 13.008154 17.202611 3.219627 122 H 4.836183 15.626564 3.942333 123 H 5.889210 16.853742 3.152190 124 H 6.063795 16.519056 4.909181 125 H 13.022618 11.340251 0.948781 126 H 11.442259 10.529740 1.208492 127 H 12.792250 10.233442 2.345176 128 H 15.585908 15.976440 3.183473 129 H 16.488376 16.374299 4.684746 130 H 14.694831 16.435881 4.677050 131 H 17.503815 15.090578 9.479750 132 H 17.217237 13.319709 9.460650 133 H 16.934456 14.260470 10.968090 134 H 10.681674 11.252686 12.726493 135 H 10.755011 12.669331 11.638858 136 H 11.808366 12.604068 13.093386 137 H 17.500410 11.558501 10.846899 138 H 17.268689 9.985896 11.674091 139 H 15.874666 11.101595 11.457308 140 H 15.534447 4.798667 9.130432 141 H 14.428574 3.788715 10.122274 142 H 15.850756 4.585880 10.885877 143 H 14.542418 3.894234 3.140489 144 H 15.473653 5.196970 2.339514 145 H 13.692847 5.356961 2.535349 146 H 17.447739 11.738803 4.015814 147 H 18.037051 10.191015 3.308904 148 H 17.568877 10.270092 5.044461 149 H 9.693021 6.833991 0.877380 150 H 9.704625 8.577999 1.302243 151 H 8.836077 7.412954 2.347783 152 H 12.380200 2.191086 3.114910 153 H 12.269341 1.212474 4.614219 154 H 13.226415 2.728762 4.608014 155 H 10.174825 1.846728 10.881879 156 H 10.626324 0.940842 9.397355 157 H 9.233740 2.071485 9.362251 158 H 11.920210 7.988232 11.633300 159 H 11.370447 7.079960 13.077259 160 H 10.737563 8.729625 12.749300 ---------------------------------------------------------------------- Energy is -20.832650003 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.139 4.544 Dihedral: 7 39 9 40 -5.981 -5.496 Dihedral: 40 9 31 10 5.832 5.258 Dihedral: 10 31 23 28 -5.901 -5.341 Dihedral: 28 23 12 14 5.552 4.829 Dihedral: 14 12 6 13 -5.779 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 229 -18979.0150601 -0.0000618 0.000894 0.013191 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.621425Ha -20.4390147Ha 1.44E-02 214.2m 1 Ef -18978.614871Ha -20.4324611Ha 1.12E-02 214.3m 2 Ef -18978.622418Ha -20.4400076Ha 2.48E-03 214.3m 3 Ef -18978.621724Ha -20.4393137Ha 1.21E-03 214.4m 4 Ef -18978.621615Ha -20.4392050Ha 8.25E-04 214.4m 5 Ef -18978.621579Ha -20.4391694Ha 5.74E-04 214.5m 6 Ef -18978.621579Ha -20.4391685Ha 9.08E-05 214.5m 7 Ef -18978.621599Ha -20.4391891Ha 3.77E-05 214.6m 8 Ef -18978.621603Ha -20.4391931Ha 1.86E-05 214.6m 9 Ef -18978.621605Ha -20.4391945Ha 1.05E-05 214.7m 10 Ef -18978.621606Ha -20.4391956Ha 5.54E-06 214.7m 11 Ef -18978.621607Ha -20.4391965Ha 2.52E-06 214.8m 12 Ef -18978.621607Ha -20.4391971Ha 1.09E-06 214.8m 13 Ef -18978.621607Ha -20.4391973Ha 6.51E-07 214.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16884Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11554Ha -3.144eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.711911 21.101716 17.655248 -0.000380 0.000176 -0.000074 df S 14.385356 22.154841 21.479464 0.000364 0.000668 -0.000416 df Au 15.826455 18.589643 8.779064 -0.000501 -0.000117 0.000333 df S 13.395026 19.292333 4.944152 0.000179 -0.000064 0.000028 df Au 18.036578 24.260258 13.256655 0.000097 -0.000587 0.000498 df Au 21.893074 26.620010 16.120287 0.001410 0.003209 -0.000292 df Au 13.704428 25.314957 10.318900 -0.001696 0.002411 -0.000002 df Au 14.643179 15.407214 13.215245 0.000155 0.000124 0.000118 df Au 10.707440 17.606882 16.055003 -0.003389 -0.000915 -0.000176 df Au 16.021294 11.132065 10.332099 -0.001149 -0.003318 0.000257 df Au 23.337054 22.502084 13.252854 0.000508 0.000033 0.000222 df Au 27.358303 20.326433 15.713893 -0.003560 -0.000183 0.000359 df Au 21.985252 26.886661 10.797250 -0.001280 -0.003448 -0.000252 df Au 27.064321 20.218896 10.388825 0.003748 0.000311 0.000340 df Au 13.542052 20.931582 13.181271 0.000119 0.000088 0.000088 df S 8.461052 15.885639 19.605656 -0.000386 0.000091 0.000181 df S 29.545046 19.365582 6.680610 0.000230 0.000310 0.000084 df Au 24.003125 16.935112 13.280887 -0.000702 -0.000054 0.000195 df Au 21.857211 19.605376 17.669233 -0.000001 0.000256 -0.000648 df S 23.942178 21.055686 21.504231 0.000296 0.000585 0.000406 df Au 20.223141 21.656034 8.802736 0.000067 -0.000291 0.000480 df S 22.132635 23.474212 5.034210 0.000201 -0.000245 0.000297 df Au 24.108043 12.446140 16.156051 0.002321 -0.002274 0.000181 df S 21.273092 30.973548 8.800662 -0.000101 -0.000336 0.000313 df S 21.385360 29.144666 19.847609 -0.000832 -0.000788 0.000210 df Au 19.824302 13.210816 13.240794 0.000192 -0.000133 -0.000419 df S 26.496728 11.556487 19.919636 0.000394 -0.000286 -0.000104 df Au 24.317124 12.203942 10.817004 -0.002508 0.002548 -0.000209 df S 28.206561 10.870391 8.759495 0.000110 0.000872 0.000387 df S 31.169398 18.749546 17.733864 0.000069 -0.000762 -0.000042 df Au 15.875401 10.823280 15.667399 0.001312 0.002603 0.000691 df S 12.583485 8.294617 17.629059 -0.000075 -0.000033 0.000077 df S 13.942128 9.476707 6.657660 -0.000050 -0.000246 0.000187 df S 13.276419 27.885129 6.592345 -0.000365 0.000246 -0.000146 df Au 17.969367 15.902512 17.666512 -0.000352 0.000028 -0.000015 df S 18.223357 13.388850 21.511205 -0.000479 0.000479 -0.000575 df Au 20.700113 16.343161 8.793439 -0.000049 0.000652 0.000399 df S 21.310029 13.861639 4.964998 -0.000070 0.000167 -0.000546 df Au 13.428584 25.507307 15.659481 0.002213 -0.002830 0.000178 df Au 10.443679 17.553921 10.715726 0.003477 0.000343 -0.000522 df S 7.261049 14.902956 8.739640 0.000520 0.000072 -0.000101 df S 12.808950 29.567527 17.748374 0.000163 0.000016 -0.000206 df Au 10.576670 12.124090 18.599256 0.000176 0.000082 0.000157 df Au 10.616312 12.194208 7.735289 -0.000296 0.000158 0.000238 df Au 17.118173 29.343845 18.731556 0.000393 0.000033 0.000003 df Au 17.292976 29.379175 7.711748 0.000157 0.000022 -0.000023 df Au 28.777319 15.178295 18.780157 -0.000180 0.000501 -0.000413 df Au 28.855141 15.128092 7.763911 -0.000168 -0.000637 0.000053 df Au 20.790611 9.986927 7.116724 0.000058 -0.000686 0.000367 df S 20.420231 5.897530 8.859653 0.000250 -0.000136 0.000358 df Au 20.909402 6.412144 13.231848 0.000041 -0.000356 0.000043 df Au 19.895208 9.843677 19.386945 0.000038 -0.000109 -0.000203 df S 21.534632 6.096480 17.606732 -0.000526 -0.000419 -0.000207 df Au 25.735335 24.977508 7.180473 -0.000390 -0.000466 -0.000026 df S 29.423625 26.732164 8.994636 0.000530 -0.000537 0.000166 df Au 28.677702 26.918439 13.363465 -0.000114 0.000251 0.000295 df Au 26.181747 24.302924 19.443501 0.000128 0.000199 0.000131 df S 28.615392 27.628604 17.742801 -0.000421 -0.000125 0.000081 df Au 10.316723 21.734037 7.049547 -0.000248 0.000153 0.000144 df S 6.984757 24.153792 8.765445 0.000309 0.000466 -0.000165 df Au 7.128891 23.430400 13.143841 -0.000313 0.000077 -0.000117 df Au 10.508084 22.478240 19.302132 -0.000028 0.000052 -0.000058 df S 6.451638 22.963142 17.503708 0.000243 -0.000421 0.000027 df Au 18.880145 18.855409 13.222975 -0.000506 -0.000174 -0.000033 df C 6.234669 16.144154 5.654634 0.000010 0.000025 0.000176 df C 12.971208 6.268845 7.559258 0.000126 0.000368 -0.000208 df C 5.218443 15.485730 18.424174 0.000415 -0.000025 0.000129 df C 13.563568 7.075072 20.737588 -0.000174 -0.000107 0.000204 df C 5.382802 26.130036 18.449183 -0.000189 0.000435 0.000116 df C 4.074415 22.486805 7.858760 -0.000414 -0.000313 -0.000000 df C 15.249544 21.620740 3.166941 0.000006 -0.000139 0.000110 df C 14.152969 19.145227 23.196308 -0.000027 -0.000772 0.000417 df C 11.277924 29.251325 20.861084 -0.000279 0.000148 0.000797 df C 22.784343 32.231459 19.060913 0.000283 0.000545 -0.000106 df C 22.909490 31.329964 5.745101 0.000247 0.000200 -0.000873 df C 11.023559 30.392344 7.432589 0.000181 -0.000028 -0.000052 df C 23.269704 20.748368 3.218414 0.000056 -0.000038 -0.000379 df C 29.433907 30.086431 8.085488 0.000259 0.000984 -0.000153 df C 31.899977 26.978643 18.653929 0.000110 0.000016 -0.000031 df C 21.435961 22.703302 23.238187 0.000206 -0.000287 -0.000328 df C 31.756623 20.268143 20.811355 0.000105 0.000354 0.000458 df C 28.490966 8.834991 19.112976 -0.000384 0.000383 0.000218 df C 27.622376 9.406366 5.652827 -0.000065 -0.000120 0.000051 df C 32.797749 20.118695 7.634241 0.000114 -0.000103 -0.000092 df C 18.348437 14.281148 3.210411 0.000262 -0.000056 0.000065 df C 23.313627 4.214399 7.954553 -0.000528 0.000370 0.000146 df C 19.329923 3.568143 18.494819 0.000453 0.000350 -0.000067 df C 20.921766 14.721083 23.241395 0.000301 0.000328 0.000376 df H 5.855925 14.544539 4.392085 -0.000322 0.000212 -0.000274 df H 7.668958 17.385794 4.824386 0.000090 0.000077 0.000022 df H 4.476761 17.199911 5.959218 -0.000226 -0.000058 -0.000241 df H 12.038875 6.256602 9.405565 -0.000037 0.000165 -0.000242 df H 14.687417 5.106855 7.621447 0.000202 0.000081 0.000150 df H 11.679944 5.565690 6.097665 0.000173 0.000066 -0.000179 df H 4.204092 14.271099 19.763413 0.000252 0.000043 -0.000112 df H 5.202162 14.637346 16.537620 0.000017 -0.000251 0.000106 df H 4.352776 17.368736 18.371774 0.000088 0.000088 0.000047 df H 14.196874 5.119683 20.469393 -0.000170 -0.000031 0.000044 df H 11.922197 7.103282 22.001297 0.000247 0.000280 -0.000125 df H 15.100236 8.211892 21.532548 -0.000103 0.000093 -0.000285 df H 5.292177 26.182633 20.519866 -0.000056 -0.000047 0.000162 df H 3.490765 26.422237 17.651515 -0.000166 -0.000023 0.000099 df H 6.679887 27.578898 17.744469 0.000285 -0.000018 -0.000124 df H 4.054970 20.575329 8.646986 0.000224 -0.000149 -0.000125 df H 3.986451 22.418800 5.789131 -0.000185 0.000033 0.000100 df H 2.473431 23.577989 8.596437 0.000261 0.000021 -0.000061 df H 14.054362 22.363328 1.645726 0.000033 -0.000292 0.000382 df H 16.882113 20.634327 2.357483 -0.000314 0.000144 -0.000079 df H 15.908132 23.165437 4.372533 0.000086 -0.000227 -0.000254 df H 16.030023 18.727581 23.968192 -0.000238 0.000029 -0.000205 df H 13.561539 17.600358 21.956174 0.000204 0.000093 -0.000032 df H 12.792000 19.390955 24.740686 0.000119 0.000195 -0.000002 df H 11.586407 27.372726 21.674858 -0.000136 0.000023 0.000166 df H 9.249621 29.578666 20.594424 -0.000045 -0.000180 -0.000224 df H 12.061663 30.707203 22.109909 0.000330 -0.000253 -0.000186 df H 22.165208 32.889635 17.198108 -0.000473 0.000330 -0.000240 df H 24.843543 31.979116 19.092427 0.000457 -0.000500 0.000166 df H 22.194333 33.576540 20.525088 -0.000287 -0.000049 0.000173 df H 21.645106 32.310935 4.429780 0.000305 0.000110 0.000131 df H 23.474051 29.495115 4.966679 0.000009 -0.000069 -0.000245 df H 24.581083 32.506868 6.082828 -0.000592 0.000355 0.000006 df H 9.138967 29.528560 7.445567 -0.000060 -0.000358 -0.000227 df H 11.133225 31.854650 5.965294 0.000071 0.000062 -0.000179 df H 11.451304 31.211270 9.284988 0.000256 0.000376 -0.000028 df H 24.610100 21.433626 1.793829 -0.000174 0.000243 0.000157 df H 21.625759 19.899938 2.282793 0.000290 0.000239 -0.000219 df H 24.173069 19.339885 4.434003 -0.000275 0.000080 0.000085 df H 29.454931 30.188684 6.016215 -0.000023 0.000060 0.000295 df H 31.160512 30.939953 8.853377 -0.000051 -0.000055 -0.000103 df H 27.770378 31.054566 8.838331 0.000208 -0.000053 -0.000090 df H 33.075562 28.517254 17.914120 -0.000042 -0.000397 0.000003 df H 32.533028 25.172521 17.874498 -0.000122 0.000313 0.000333 df H 31.999050 26.946506 20.723500 0.000132 -0.000012 -0.000257 df H 20.194202 21.261174 24.060770 -0.000105 0.000072 -0.000136 df H 20.326502 23.933364 22.001170 -0.000116 -0.000192 0.000009 df H 22.321706 23.815571 24.745825 0.000151 -0.000222 -0.000152 df H 33.065991 21.843721 20.494521 0.000372 0.000353 -0.000110 df H 32.643295 18.868973 22.057131 -0.000231 -0.000142 -0.000117 df H 29.997691 20.966149 21.651920 -0.000184 0.000054 -0.000130 df H 29.363850 9.069867 17.253829 -0.000290 0.000052 0.000720 df H 27.270880 7.159277 19.120015 0.000282 0.000167 0.000059 df H 29.954668 8.661558 20.569913 -0.000107 0.000033 -0.000220 df H 27.472891 7.357822 5.940270 0.000220 -0.000770 -0.000037 df H 29.248499 9.808136 4.428138 0.000299 0.000064 -0.000671 df H 25.883147 10.130154 4.790445 -0.000497 0.000472 -0.000322 df H 32.970014 22.184261 7.584947 -0.000480 -0.000120 -0.000127 df H 34.083437 19.254795 6.257106 -0.000286 -0.000003 0.000093 df H 33.201790 19.414511 9.536302 -0.000305 -0.000080 -0.000137 df H 18.317693 12.913079 1.653150 -0.000081 0.000137 -0.000279 df H 18.341325 16.209769 2.450737 -0.000112 0.000042 -0.000063 df H 16.699994 14.012402 4.428708 0.000158 0.000049 0.000143 df H 23.402106 4.144933 5.884843 0.000317 -0.000185 0.000148 df H 23.179062 2.290168 8.713090 0.000027 0.000259 -0.000155 df H 24.991316 5.154231 8.714417 0.000122 -0.000176 -0.000319 df H 19.230364 3.495081 20.564533 -0.000018 -0.000064 0.000173 df H 20.091416 1.782055 17.763225 -0.000136 -0.000214 -0.000101 df H 17.455032 3.912660 17.690245 0.000055 -0.000071 -0.000282 df H 22.523974 15.095939 21.990727 -0.000010 0.000043 0.000352 df H 21.479337 13.378062 24.719365 0.000252 -0.000142 -0.000026 df H 20.288958 16.499199 24.098174 0.000031 -0.000030 -0.000157 df binding energy -20.8327091Ha -566.88710eV -13072.983kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8360462Ha Electrostatic = -0.2562609Ha Exchange-correlation = 7.3471875Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3935118Ha ===================== Total DFT-D energy = -18979.0151192Ha Total Energy Binding E Time Iter Ef -18979.015119Ha -20.8327091Ha 215.1m 15 Df binding energy extrapolated to T=0K -20.8327091 Ha -566.88710 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 230 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.843563 11.166547 9.342755 2 S 7.612402 11.723837 11.366443 3 Au 8.375000 9.837215 4.645680 4 S 7.088342 10.209063 2.616332 5 Au 9.544546 12.837976 7.015120 6 Au 11.585316 14.086702 8.530489 7 Au 7.252071 13.396099 5.460527 8 Au 7.748836 8.153146 6.993207 9 Au 5.666133 9.317161 8.495942 10 Au 8.478104 5.890835 5.467512 11 Au 12.349437 11.907590 7.013108 12 Au 14.477390 10.756285 8.315434 13 Au 11.634094 14.227808 5.713659 14 Au 14.321822 10.699379 5.497529 15 Au 7.166145 11.076516 6.975228 16 S 4.477396 8.406318 10.374866 17 S 15.634565 10.247825 3.535226 18 Au 12.701907 8.961675 7.027943 19 Au 11.566338 10.374718 9.350155 20 S 12.669655 11.142189 11.379549 21 Au 10.701625 11.459880 4.658207 22 S 11.712086 12.422018 2.663989 23 Au 12.757427 6.586214 8.549414 24 S 11.257236 16.390496 4.657110 25 S 11.316645 15.422693 10.502902 26 Au 10.490569 6.990863 7.006727 27 S 14.021465 6.115429 10.541017 28 Au 12.868068 6.458048 5.724112 29 S 14.926270 5.752363 4.635325 30 S 16.494135 9.921833 9.384357 31 Au 8.400900 5.727433 8.290831 32 S 6.658894 4.389322 9.328896 33 S 7.377856 5.014857 3.523082 34 S 7.025578 14.756175 3.488519 35 Au 9.508980 8.415247 9.348716 36 S 9.643385 7.085074 11.383239 37 Au 10.954028 8.648429 4.653288 38 S 11.276782 7.335263 2.627364 39 Au 7.106101 13.497886 8.286641 40 Au 5.526557 9.289135 5.670518 41 S 3.842382 7.886304 4.624818 42 S 6.778204 15.646462 9.392035 43 Au 5.596933 6.415792 9.842302 44 Au 5.617910 6.452897 4.093339 45 Au 9.058547 15.528094 9.912313 46 Au 9.151049 15.546790 4.080881 47 Au 15.228301 8.032008 9.938031 48 Au 15.269483 8.005441 4.108485 49 Au 11.001918 5.284854 3.766008 50 S 10.805921 3.120839 4.688326 51 Au 11.064779 3.393161 7.001992 52 Au 10.528091 5.209050 10.259129 53 S 11.395636 3.226118 9.317082 54 Au 13.618553 13.217528 3.799743 55 S 15.570312 14.146052 4.759757 56 Au 15.175587 14.244624 7.071641 57 Au 13.854784 12.860554 10.289058 58 S 15.142613 14.620428 9.389086 59 Au 5.459375 11.501157 3.730460 60 S 3.696174 12.781637 4.638474 61 Au 3.772447 12.398834 6.955421 62 Au 5.560639 11.894972 10.214248 63 S 3.414060 12.151572 9.262563 64 Au 9.990942 9.977853 6.997297 65 C 3.299245 8.543118 2.992303 66 C 6.864068 3.317330 4.000187 67 C 2.761481 8.194695 9.749653 68 C 7.177531 3.743967 10.973859 69 C 2.848456 13.827420 9.762887 70 C 2.156087 11.899505 4.158676 71 C 8.069711 11.441203 1.675873 72 C 7.489429 10.131218 12.274958 73 C 5.968020 15.479135 11.039210 74 C 12.056955 17.056153 10.086601 75 C 12.123180 16.579103 3.040176 76 C 5.833416 16.082936 3.933157 77 C 12.313797 10.979564 1.703111 78 C 15.575753 15.921054 4.278656 79 C 16.880741 14.276483 9.871234 80 C 11.343422 12.014070 12.297119 81 C 16.804881 10.725440 11.012895 82 C 15.076770 4.675276 10.114151 83 C 14.617132 4.977635 2.991347 84 C 17.355821 10.646355 4.039866 85 C 9.709575 7.557258 1.698876 86 C 12.337040 2.230164 4.209368 87 C 10.228955 1.888180 9.787037 88 C 11.071322 7.790062 12.298817 89 H 3.098822 7.696638 2.324191 90 H 4.058238 9.200166 2.552955 91 H 2.369000 9.101801 3.153482 92 H 6.370698 3.310851 4.977211 93 H 7.772246 2.702431 4.033096 94 H 6.180760 2.945236 3.226745 95 H 2.224710 7.551940 10.458348 96 H 2.752865 7.745750 8.751332 97 H 2.303390 9.191139 9.721924 98 H 7.512662 2.709220 10.831936 99 H 6.308955 3.758895 11.642585 100 H 7.990701 4.345546 11.394534 101 H 2.800499 13.855253 10.858646 102 H 1.847233 13.982046 9.340780 103 H 3.534844 14.594124 9.389969 104 H 2.145797 10.887995 4.575788 105 H 2.109539 11.863518 3.063476 106 H 1.308883 12.476935 4.549039 107 H 7.437248 11.834163 0.870881 108 H 8.933630 10.919216 1.247526 109 H 8.418221 12.258621 2.313845 110 H 8.482723 9.910209 12.683421 111 H 7.176457 9.313708 11.618707 112 H 6.769235 10.261252 13.092207 113 H 6.131262 14.485023 11.469841 114 H 4.894689 15.652356 10.898100 115 H 6.382757 16.249552 11.700060 116 H 11.729323 17.404445 9.100847 117 H 13.146637 16.922619 10.103277 118 H 11.744735 17.767940 10.861409 119 H 11.454097 17.098211 2.344139 120 H 12.421933 15.608143 2.628254 121 H 13.007749 17.201894 3.218894 122 H 4.836133 15.625841 3.940024 123 H 5.891449 16.856755 3.156698 124 H 6.059769 16.516293 4.913404 125 H 13.023104 11.342187 0.949254 126 H 11.443859 10.530594 1.208002 127 H 12.791837 10.234226 2.346373 128 H 15.586878 15.975163 3.183644 129 H 16.489433 16.372718 4.685005 130 H 14.695451 16.433369 4.677043 131 H 17.502834 15.090681 9.479744 132 H 17.215737 13.320725 9.458777 133 H 16.933168 14.259477 10.966404 134 H 10.686311 11.250929 12.732411 135 H 10.756322 12.664991 11.642518 136 H 11.812138 12.602657 13.094927 137 H 17.497769 11.559199 10.845233 138 H 17.274088 9.985031 11.672131 139 H 15.874094 11.094808 11.457703 140 H 15.538680 4.799567 9.130333 141 H 14.431128 3.788526 10.117876 142 H 15.851328 4.583499 10.885129 143 H 14.538028 3.893592 3.143455 144 H 15.477639 5.190242 2.343270 145 H 13.696772 5.360647 2.534994 146 H 17.446980 11.739405 4.013781 147 H 18.036178 10.189199 3.311118 148 H 17.569631 10.273717 5.046394 149 H 9.693306 6.833307 0.874810 150 H 9.705811 8.577840 1.296874 151 H 8.837256 7.415044 2.343571 152 H 12.383861 2.193404 3.114125 153 H 12.265831 1.211904 4.610769 154 H 13.224835 2.727502 4.611471 155 H 10.176271 1.849517 10.882282 156 H 10.631919 0.943023 9.399894 157 H 9.236805 2.070491 9.361275 158 H 11.919174 7.988427 11.636992 159 H 11.366376 7.079366 13.080925 160 H 10.736454 8.731000 12.752204 ---------------------------------------------------------------------- Energy is -20.832709115 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.143 4.544 Dihedral: 7 39 9 40 -5.956 -5.496 Dihedral: 40 9 31 10 5.846 5.258 Dihedral: 10 31 23 28 -5.928 -5.341 Dihedral: 28 23 12 14 5.542 4.829 Dihedral: 14 12 6 13 -5.773 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 230 -18979.0151192 -0.0000591 0.000984 0.018745 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.621694Ha -20.4392840Ha 1.44E-02 215.2m 1 Ef -18978.615060Ha -20.4326501Ha 1.12E-02 215.2m 2 Ef -18978.622633Ha -20.4402228Ha 2.48E-03 215.3m 3 Ef -18978.621937Ha -20.4395270Ha 1.23E-03 215.3m 4 Ef -18978.621826Ha -20.4394161Ha 8.34E-04 215.4m 5 Ef -18978.621788Ha -20.4393782Ha 5.76E-04 215.4m 6 Ef -18978.621785Ha -20.4393753Ha 9.07E-05 215.5m 7 Ef -18978.621806Ha -20.4393956Ha 3.77E-05 215.5m 8 Ef -18978.621810Ha -20.4393996Ha 1.87E-05 215.6m 9 Ef -18978.621811Ha -20.4394010Ha 1.05E-05 215.6m 10 Ef -18978.621812Ha -20.4394020Ha 5.82E-06 215.7m 11 Ef -18978.621813Ha -20.4394029Ha 2.57E-06 215.7m 12 Ef -18978.621814Ha -20.4394035Ha 1.12E-06 215.8m 13 Ef -18978.621814Ha -20.4394037Ha 6.68E-07 215.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16892Ha -4.597eV Energy of Lowest Unoccupied Molecular Orbital: -0.11559Ha -3.145eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.711582 21.099776 17.654145 -0.000281 0.000102 -0.000099 df S 14.383912 22.155268 21.478699 0.000330 0.000677 -0.000294 df Au 15.827589 18.590371 8.780227 -0.000405 -0.000135 0.000542 df S 13.393769 19.291883 4.945285 -0.000068 -0.000229 0.000152 df Au 18.035827 24.261765 13.255172 0.000043 -0.000573 0.000512 df Au 21.893529 26.619737 16.121000 0.001384 0.003299 -0.000179 df Au 13.701939 25.316574 10.318779 -0.001752 0.002402 0.000057 df Au 14.642559 15.410149 13.214972 0.000210 0.000182 0.000015 df Au 10.705622 17.609207 16.056350 -0.003446 -0.000905 -0.000112 df Au 16.022497 11.134041 10.333793 -0.001031 -0.003178 0.000469 df Au 23.335406 22.500463 13.250757 0.000523 -0.000184 0.000101 df Au 27.356608 20.322590 15.713035 -0.003677 -0.000306 0.000153 df Au 21.987417 26.889917 10.798803 -0.001202 -0.003365 -0.000242 df Au 27.063589 20.218537 10.389741 0.003655 0.000300 0.000505 df Au 13.540470 20.932766 13.177692 0.000078 0.000019 -0.000185 df S 8.452734 15.884534 19.601373 -0.000208 0.000084 0.000179 df S 29.550537 19.366878 6.684596 0.000169 0.000171 0.000008 df Au 24.005525 16.934497 13.282439 -0.000500 0.000197 0.000296 df Au 21.856831 19.606760 17.669166 -0.000094 0.000214 -0.000703 df S 23.945585 21.054228 21.504486 0.000614 0.000599 0.000244 df Au 20.225636 21.653374 8.801140 0.000138 -0.000337 0.000479 df S 22.133448 23.473993 5.033943 0.000075 -0.000308 0.000139 df Au 24.108586 12.443068 16.155778 0.002394 -0.002333 0.000356 df S 21.271303 30.974863 8.798153 -0.000079 -0.000263 0.000203 df S 21.387844 29.150747 19.843039 -0.000571 -0.000872 0.000156 df Au 19.823827 13.212431 13.242073 -0.000047 -0.000073 -0.000411 df S 26.499896 11.550391 19.914854 0.000079 0.000208 -0.000216 df Au 24.316621 12.200690 10.816301 -0.002414 0.002400 -0.000274 df S 28.205895 10.871406 8.756718 0.000026 0.000751 0.000211 df S 31.167403 18.747289 17.736489 0.000077 -0.000606 -0.000065 df Au 15.875222 10.824868 15.666123 0.001376 0.002613 0.000507 df S 12.583875 8.297376 17.630316 0.000049 -0.000123 0.000162 df S 13.940353 9.470087 6.662801 -0.000113 -0.000143 0.000147 df S 13.270232 27.890491 6.595827 -0.000409 0.000053 -0.000243 df Au 17.974638 15.901707 17.666753 -0.000168 0.000013 -0.000043 df S 18.222623 13.389682 21.513323 -0.000636 0.000265 -0.000675 df Au 20.697391 16.338644 8.796022 -0.000133 0.000592 0.000530 df S 21.309281 13.862782 4.963512 0.000154 0.000021 -0.000294 df Au 13.427754 25.508394 15.658269 0.002191 -0.002771 0.000130 df Au 10.440813 17.556556 10.718083 0.003603 0.000557 -0.000361 df S 7.261419 14.900668 8.738434 0.000440 -0.000047 0.000100 df S 12.809526 29.568677 17.747742 0.000295 -0.000050 -0.000180 df Au 10.568485 12.123880 18.596305 0.000050 0.000141 0.000195 df Au 10.616021 12.189015 7.738180 -0.000255 0.000068 0.000162 df Au 17.118381 29.351259 18.726718 0.000000 0.000100 -0.000035 df Au 17.288964 29.384179 7.712657 0.000270 0.000125 -0.000033 df Au 28.781024 15.170663 18.779759 -0.000230 0.000270 -0.000306 df Au 28.859198 15.129869 7.766538 -0.000171 -0.000582 0.000030 df Au 20.790774 9.988219 7.112502 0.000071 -0.000529 0.000297 df S 20.423277 5.897727 8.854477 0.000207 -0.000110 0.000353 df Au 20.907574 6.414878 13.227852 0.000060 -0.000304 -0.000033 df Au 19.895630 9.847138 19.387711 0.000047 0.000070 -0.000100 df S 21.532007 6.099018 17.604149 -0.000283 -0.000216 -0.000304 df Au 25.736145 24.979370 7.182357 -0.000267 -0.000359 0.000097 df S 29.424514 26.735135 8.994058 0.000526 -0.000494 0.000210 df Au 28.675802 26.917017 13.361764 -0.000170 0.000171 0.000062 df Au 26.184325 24.300969 19.444603 0.000152 0.000134 0.000185 df S 28.617428 27.626259 17.743269 -0.000489 -0.000126 0.000250 df Au 10.316116 21.733679 7.050081 -0.000221 0.000142 0.000161 df S 6.982808 24.150199 8.767119 0.000332 0.000378 -0.000016 df Au 7.131142 23.426947 13.144233 -0.000228 0.000066 -0.000070 df Au 10.505996 22.478053 19.302142 -0.000091 0.000016 -0.000056 df S 6.450371 22.963452 17.502555 0.000370 -0.000633 -0.000203 df Au 18.879973 18.856207 13.222239 -0.000596 -0.000151 -0.000126 df C 6.242241 16.138433 5.647825 -0.000053 0.000158 -0.000258 df C 12.967106 6.264571 7.571450 0.000222 0.000702 -0.000427 df C 5.210790 15.486843 18.416193 0.000667 0.000041 0.000452 df C 13.562794 7.084068 20.740733 -0.000276 0.000109 0.000090 df C 5.383139 26.134219 18.445600 -0.000352 0.001127 0.000253 df C 4.073621 22.480545 7.860130 -0.000394 -0.000401 -0.000068 df C 15.248622 21.620056 3.163634 0.000202 0.000125 -0.000139 df C 14.151190 19.147282 23.197225 -0.000003 -0.000359 0.000269 df C 11.286871 29.250754 20.863914 0.000010 0.000095 0.000734 df C 22.789002 32.235360 19.053876 0.000294 0.000377 0.000055 df C 22.903042 31.326783 5.740152 0.000070 -0.000007 -0.000924 df C 11.018281 30.396917 7.444047 0.000166 0.000014 -0.000245 df C 23.274459 20.749201 3.219273 0.000220 0.000135 -0.000294 df C 29.428126 30.090199 8.086308 0.000171 0.001245 -0.000081 df C 31.902629 26.971232 18.649887 0.000122 -0.000100 -0.000041 df C 21.438607 22.700888 23.242653 -0.000323 0.000031 0.000034 df C 31.750398 20.260196 20.817223 0.000069 0.000107 0.000399 df C 28.497090 8.828482 19.104667 -0.000083 -0.000107 0.000168 df C 27.621247 9.413954 5.648626 -0.000053 0.000077 0.000075 df C 32.801768 20.123214 7.642947 0.000100 0.000027 -0.000149 df C 18.347619 14.282250 3.204728 -0.000063 0.000016 -0.000214 df C 23.321048 4.217554 7.954731 -0.000560 0.000528 0.000078 df C 19.324373 3.569863 18.494737 -0.000097 -0.000183 0.000135 df C 20.921690 14.722247 23.244607 0.000143 0.000234 0.000295 df H 5.863335 14.537819 4.387848 -0.000316 0.000432 -0.000145 df H 7.679572 17.376178 4.819158 -0.000093 -0.000085 0.000146 df H 4.485950 17.196637 5.947596 -0.000000 -0.000228 -0.000297 df H 12.038991 6.255271 9.421176 -0.000212 0.000109 0.000120 df H 14.681790 5.098489 7.631303 0.000411 -0.000152 0.000165 df H 11.670266 5.559189 6.114437 -0.000039 -0.000119 -0.000348 df H 4.193296 14.269965 19.752308 0.000059 -0.000151 0.000030 df H 5.194230 14.641231 16.526833 -0.000087 -0.000409 -0.000325 df H 4.345451 17.370865 18.364899 -0.000021 0.000312 -0.000009 df H 14.202040 5.129886 20.475169 -0.000176 -0.000175 0.000015 df H 11.920021 7.107411 22.002907 0.000254 0.000228 -0.000077 df H 15.094986 8.225977 21.537407 -0.000066 0.000142 -0.000268 df H 5.290949 26.186127 20.515546 -0.000010 -0.000100 -0.000051 df H 3.493109 26.427904 17.644769 -0.000077 -0.000076 0.000135 df H 6.685091 27.577675 17.741928 0.000166 -0.000380 -0.000012 df H 4.060542 20.567216 8.643910 0.000323 -0.000124 -0.000138 df H 3.984220 22.416783 5.790182 -0.000150 0.000007 0.000004 df H 2.470745 23.566621 8.603238 0.000046 0.000145 0.000070 df H 14.053281 22.356156 1.639372 -0.000017 -0.000336 0.000340 df H 16.882707 20.632594 2.358819 -0.000329 0.000132 -0.000074 df H 15.904196 23.167257 4.367869 0.000115 -0.000225 -0.000168 df H 16.028388 18.729891 23.971138 -0.000015 -0.000044 -0.000081 df H 13.560349 17.599395 21.958495 0.000100 -0.000244 -0.000242 df H 12.789573 19.393812 24.741966 -0.000032 0.000220 0.000213 df H 11.602819 27.373205 21.676568 -0.000123 0.000086 0.000071 df H 9.256018 29.572156 20.604680 -0.000224 -0.000131 -0.000145 df H 12.068690 30.708962 22.111312 0.000262 -0.000240 -0.000140 df H 22.177269 32.890905 17.187627 -0.000409 0.000430 -0.000210 df H 24.847671 31.983698 19.092328 0.000282 -0.000435 0.000156 df H 22.196104 33.586053 20.511507 -0.000207 0.000018 0.000037 df H 21.636644 32.307708 4.426958 0.000286 0.000094 0.000194 df H 23.464384 29.490896 4.963001 -0.000012 0.000044 -0.000156 df H 24.577024 32.502519 6.073343 -0.000438 0.000431 0.000003 df H 9.133758 29.532583 7.454292 -0.000080 -0.000422 -0.000169 df H 11.129237 31.863887 5.981456 0.000113 0.000088 -0.000211 df H 11.443992 31.209607 9.300533 0.000213 0.000478 0.000228 df H 24.618171 21.436329 1.798262 -0.000189 0.000361 0.000053 df H 21.631786 19.903329 2.277698 0.000116 0.000196 -0.000326 df H 24.172535 19.338110 4.436947 -0.000253 -0.000126 0.000289 df H 29.448212 30.191254 6.016983 -0.000035 -0.000019 0.000287 df H 31.153537 30.946604 8.853960 0.000058 -0.000086 -0.000108 df H 27.761101 31.051090 8.839506 0.000224 -0.000259 -0.000149 df H 33.081477 28.508891 17.912013 0.000116 -0.000288 0.000024 df H 32.530729 25.164817 17.867436 -0.000227 0.000325 0.000318 df H 32.003279 26.936481 20.719338 0.000128 0.000022 -0.000268 df H 20.199694 21.258736 24.066766 0.000110 0.000352 -0.000224 df H 20.328781 23.928628 22.005629 0.000107 -0.000474 0.000179 df H 22.326119 23.812325 24.748288 0.000018 -0.000482 -0.000392 df H 33.051844 21.843007 20.502862 0.000445 0.000392 -0.000134 df H 32.646115 18.863869 22.060050 -0.000132 -0.000067 -0.000015 df H 29.988215 20.947404 21.660195 -0.000291 0.000052 -0.000131 df H 29.370417 9.068142 17.246711 -0.000342 0.000064 0.000790 df H 27.276913 7.153922 19.108093 0.000456 0.000410 0.000095 df H 29.958929 8.652259 20.562387 -0.000218 -0.000030 -0.000325 df H 27.461548 7.366180 5.933973 0.000267 -0.000675 -0.000063 df H 29.251772 9.806851 4.427661 0.000213 -0.000057 -0.000609 df H 25.887435 10.146574 4.783957 -0.000407 0.000417 -0.000207 df H 32.974207 22.188846 7.590872 -0.000436 -0.000058 -0.000092 df H 34.088910 19.256597 6.268630 -0.000296 -0.000080 0.000043 df H 33.204107 19.421971 9.546916 -0.000233 -0.000105 -0.000002 df H 18.317912 12.914849 1.647266 -0.000149 0.000182 -0.000216 df H 18.339886 16.211242 2.447173 -0.000152 -0.000069 -0.000008 df H 16.699797 14.011848 4.422448 0.000343 0.000071 0.000030 df H 23.416929 4.150012 5.884503 0.000370 -0.000241 -0.000117 df H 23.184647 2.291232 8.710611 -0.000042 -0.000104 -0.000050 df H 24.994654 5.159059 8.723116 0.000231 0.000007 -0.000170 df H 19.224244 3.498989 20.564037 -0.000006 -0.000095 0.000047 df H 20.088139 1.784598 17.765058 -0.000096 -0.000053 -0.000029 df H 17.451897 3.916826 17.687591 0.000309 0.000021 -0.000218 df H 22.524116 15.098044 21.992617 0.000252 0.000181 0.000078 df H 21.478406 13.378105 24.723322 0.000278 -0.000370 0.000256 df H 20.290087 16.501406 24.102546 0.000017 0.000283 0.000011 df binding energy -20.8327866Ha -566.88921eV -13073.032kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8514633Ha Electrostatic = -0.2393557Ha Exchange-correlation = 7.3454930Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3933829Ha ===================== Total DFT-D energy = -18979.0151967Ha Total Energy Binding E Time Iter Ef -18979.015197Ha -20.8327866Ha 216.0m 15 Df binding energy extrapolated to T=0K -20.8327866 Ha -566.88921 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 231 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.843388 11.165521 9.342171 2 S 7.611638 11.724063 11.366038 3 Au 8.375600 9.837601 4.646296 4 S 7.087677 10.208825 2.616932 5 Au 9.544148 12.838773 7.014335 6 Au 11.585557 14.086558 8.530866 7 Au 7.250754 13.396954 5.460463 8 Au 7.748508 8.154700 6.993062 9 Au 5.665171 9.318391 8.496655 10 Au 8.478741 5.891881 5.468408 11 Au 12.348565 11.906732 7.011998 12 Au 14.476493 10.754252 8.314980 13 Au 11.635240 14.229531 5.714480 14 Au 14.321435 10.699189 5.498014 15 Au 7.165308 11.077143 6.973335 16 S 4.472994 8.405733 10.372600 17 S 15.637471 10.248510 3.537336 18 Au 12.703177 8.961350 7.028764 19 Au 11.566137 10.375451 9.350120 20 S 12.671458 11.141418 11.379684 21 Au 10.702946 11.458472 4.657363 22 S 11.712516 12.421902 2.663848 23 Au 12.757714 6.584588 8.549270 24 S 11.256289 16.391192 4.655782 25 S 11.317960 15.425911 10.500484 26 Au 10.490318 6.991717 7.007403 27 S 14.023141 6.112204 10.538487 28 Au 12.867802 6.456327 5.723740 29 S 14.925917 5.752900 4.633856 30 S 16.493079 9.920638 9.385746 31 Au 8.400806 5.728273 8.290155 32 S 6.659100 4.390782 9.329561 33 S 7.376917 5.011354 3.525802 34 S 7.022304 14.759012 3.490361 35 Au 9.511769 8.414821 9.348843 36 S 9.642997 7.085514 11.384360 37 Au 10.952588 8.646038 4.654654 38 S 11.276386 7.335868 2.626578 39 Au 7.105661 13.498461 8.285999 40 Au 5.525041 9.290530 5.671765 41 S 3.842577 7.885094 4.624180 42 S 6.778509 15.647070 9.391700 43 Au 5.592601 6.415681 9.840741 44 Au 5.617756 6.450149 4.094868 45 Au 9.058657 15.532018 9.909752 46 Au 9.148926 15.549438 4.081362 47 Au 15.230262 8.027969 9.937820 48 Au 15.271630 8.006382 4.109875 49 Au 11.002004 5.285538 3.763774 50 S 10.807533 3.120943 4.685588 51 Au 11.063812 3.394607 6.999878 52 Au 10.528314 5.210881 10.259535 53 S 11.394247 3.227461 9.315714 54 Au 13.618981 13.218513 3.800740 55 S 15.570782 14.147624 4.759450 56 Au 15.174581 14.243872 7.070741 57 Au 13.856148 12.859519 10.289641 58 S 15.143690 14.619187 9.389334 59 Au 5.459054 11.500968 3.730742 60 S 3.695143 12.779735 4.639359 61 Au 3.773638 12.397006 6.955629 62 Au 5.559534 11.894873 10.214254 63 S 3.413389 12.151735 9.261953 64 Au 9.990852 9.978275 6.996907 65 C 3.303252 8.540091 2.988700 66 C 6.861897 3.315068 4.006639 67 C 2.757431 8.195284 9.745430 68 C 7.177122 3.748727 10.975523 69 C 2.848635 13.829633 9.760991 70 C 2.155668 11.896192 4.159402 71 C 8.069223 11.440841 1.674123 72 C 7.488487 10.132305 12.275443 73 C 5.972755 15.478832 11.040708 74 C 12.059420 17.058218 10.082877 75 C 12.119768 16.577420 3.037558 76 C 5.830623 16.085356 3.939220 77 C 12.316313 10.980004 1.703566 78 C 15.572694 15.923048 4.279090 79 C 16.882144 14.272561 9.869095 80 C 11.344822 12.012793 12.299482 81 C 16.801587 10.721234 11.016000 82 C 15.080011 4.671832 10.109754 83 C 14.616534 4.981650 2.989124 84 C 17.357948 10.648746 4.044473 85 C 9.709142 7.557841 1.695869 86 C 12.340967 2.231834 4.209463 87 C 10.226018 1.889090 9.786993 88 C 11.071282 7.790678 12.300516 89 H 3.102743 7.693083 2.321949 90 H 4.063855 9.195077 2.550188 91 H 2.373862 9.100069 3.147332 92 H 6.370760 3.310147 4.985472 93 H 7.769269 2.698004 4.038312 94 H 6.175639 2.941796 3.235621 95 H 2.218997 7.551340 10.452471 96 H 2.748668 7.747806 8.745623 97 H 2.299514 9.192266 9.718286 98 H 7.515396 2.714619 10.834993 99 H 6.307803 3.761080 11.643437 100 H 7.987923 4.353000 11.397105 101 H 2.799849 13.857102 10.856359 102 H 1.848473 13.985045 9.337209 103 H 3.537598 14.593477 9.388624 104 H 2.148746 10.883702 4.574160 105 H 2.108358 11.862451 3.064032 106 H 1.307462 12.470919 4.552638 107 H 7.436676 11.830368 0.867518 108 H 8.933944 10.918299 1.248233 109 H 8.416138 12.259585 2.311377 110 H 8.481858 9.911431 12.684980 111 H 7.175827 9.313199 11.619935 112 H 6.767951 10.262763 13.092885 113 H 6.139948 14.485276 11.470746 114 H 4.898074 15.648911 10.903527 115 H 6.386476 16.250483 11.700803 116 H 11.735705 17.405118 9.095301 117 H 13.148821 16.925044 10.103225 118 H 11.745672 17.772974 10.854222 119 H 11.449619 17.096503 2.342645 120 H 12.416817 15.605910 2.626307 121 H 13.005601 17.199592 3.213875 122 H 4.833377 15.627970 3.944641 123 H 5.889339 16.861643 3.165250 124 H 6.055900 16.515413 4.921630 125 H 13.027375 11.343617 0.951599 126 H 11.447048 10.532388 1.205306 127 H 12.791555 10.233287 2.347931 128 H 15.583323 15.976524 3.184050 129 H 16.485742 16.376238 4.685314 130 H 14.690542 16.431529 4.677665 131 H 17.505964 15.086256 9.478629 132 H 17.214520 13.316648 9.455040 133 H 16.935406 14.254172 10.964202 134 H 10.689218 11.249639 12.735584 135 H 10.757528 12.662485 11.644878 136 H 11.814473 12.600940 13.096230 137 H 17.490283 11.558821 10.849647 138 H 17.275580 9.982330 11.673676 139 H 15.869080 11.084889 11.462082 140 H 15.542155 4.798654 9.126566 141 H 14.434321 3.785692 10.111567 142 H 15.853582 4.578578 10.881147 143 H 14.532025 3.898014 3.140123 144 H 15.479371 5.189562 2.343017 145 H 13.699041 5.369336 2.531561 146 H 17.449199 11.741832 4.016917 147 H 18.039074 10.190152 3.317216 148 H 17.570857 10.277665 5.052010 149 H 9.693421 6.834244 0.871695 150 H 9.705050 8.578620 1.294988 151 H 8.837152 7.414751 2.340258 152 H 12.391705 2.196092 3.113945 153 H 12.268787 1.212468 4.609457 154 H 13.226601 2.730056 4.616074 155 H 10.173032 1.851585 10.882020 156 H 10.630185 0.944368 9.400864 157 H 9.235146 2.072695 9.359870 158 H 11.919249 7.989541 11.637992 159 H 11.365883 7.079388 13.083018 160 H 10.737052 8.732168 12.754518 ---------------------------------------------------------------------- Energy is -20.832786609 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.170 4.544 Dihedral: 7 39 9 40 -5.950 -5.496 Dihedral: 40 9 31 10 5.869 5.258 Dihedral: 10 31 23 28 -5.930 -5.341 Dihedral: 28 23 12 14 5.538 4.829 Dihedral: 14 12 6 13 -5.781 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 231 -18979.0151967 -0.0000775 0.001245 0.015597 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.621934Ha -20.4395241Ha 1.44E-02 216.1m 1 Ef -18978.615331Ha -20.4329208Ha 1.12E-02 216.2m 2 Ef -18978.622918Ha -20.4405076Ha 2.49E-03 216.2m 3 Ef -18978.622199Ha -20.4397889Ha 1.22E-03 216.3m 4 Ef -18978.622089Ha -20.4396787Ha 8.30E-04 216.3m 5 Ef -18978.622051Ha -20.4396406Ha 5.70E-04 216.4m 6 Ef -18978.622049Ha -20.4396390Ha 9.06E-05 216.4m 7 Ef -18978.622070Ha -20.4396596Ha 3.77E-05 216.5m 8 Ef -18978.622074Ha -20.4396636Ha 1.86E-05 216.5m 9 Ef -18978.622075Ha -20.4396651Ha 1.05E-05 216.6m 10 Ef -18978.622076Ha -20.4396661Ha 5.68E-06 216.6m 11 Ef -18978.622077Ha -20.4396671Ha 2.52E-06 216.6m 12 Ef -18978.622078Ha -20.4396676Ha 1.10E-06 216.7m 13 Ef -18978.622078Ha -20.4396678Ha 6.54E-07 216.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16898Ha -4.598eV Energy of Lowest Unoccupied Molecular Orbital: -0.11562Ha -3.146eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.712063 21.099734 17.652896 -0.000162 0.000036 -0.000135 df S 14.382049 22.156553 21.478525 0.000209 0.000444 -0.000001 df Au 15.829498 18.591585 8.780261 -0.000313 -0.000142 0.000652 df S 13.392203 19.292167 4.946196 -0.000299 -0.000286 0.000237 df Au 18.035181 24.265557 13.253336 0.000011 -0.000498 0.000490 df Au 21.892676 26.619640 16.124840 0.001352 0.003376 -0.000044 df Au 13.700056 25.319130 10.317597 -0.001817 0.002450 0.000026 df Au 14.642174 15.413026 13.214616 0.000252 0.000158 -0.000053 df Au 10.704011 17.612716 16.058658 -0.003527 -0.000872 0.000010 df Au 16.022700 11.136199 10.333387 -0.000977 -0.003103 0.000594 df Au 23.334115 22.500399 13.250074 0.000475 -0.000310 -0.000016 df Au 27.355243 20.316939 15.712678 -0.003717 -0.000488 0.000026 df Au 21.991567 26.895103 10.802840 -0.001121 -0.003271 -0.000245 df Au 27.064023 20.218443 10.390990 0.003662 0.000268 0.000545 df Au 13.538695 20.934511 13.173544 -0.000027 -0.000074 -0.000472 df S 8.447402 15.880095 19.596661 0.000007 0.000046 0.000077 df S 29.554811 19.366235 6.689366 0.000099 -0.000051 0.000037 df Au 24.008623 16.933429 13.284171 -0.000241 0.000398 0.000399 df Au 21.857680 19.608336 17.670768 -0.000129 0.000198 -0.000635 df S 23.950160 21.051123 21.505644 0.000830 0.000560 0.000056 df Au 20.227342 21.652895 8.800246 0.000176 -0.000318 0.000458 df S 22.132296 23.475495 5.033603 -0.000114 -0.000344 -0.000054 df Au 24.108731 12.438323 16.155748 0.002472 -0.002440 0.000549 df S 21.270867 30.977918 8.799080 0.000019 -0.000181 -0.000095 df S 21.388065 29.158873 19.840353 -0.000134 -0.000630 0.000014 df Au 19.823311 13.215072 13.242980 -0.000268 -0.000024 -0.000347 df S 26.503687 11.546079 19.910042 -0.000235 0.000680 -0.000348 df Au 24.316226 12.197999 10.816239 -0.002344 0.002284 -0.000334 df S 28.205979 10.870596 8.757338 -0.000107 0.000399 -0.000154 df S 31.167362 18.745181 17.735760 0.000058 -0.000295 0.000025 df Au 15.875754 10.826272 15.662381 0.001455 0.002656 0.000290 df S 12.585448 8.298005 17.627210 0.000153 -0.000171 0.000273 df S 13.937390 9.466101 6.665798 -0.000174 0.000060 0.000117 df S 13.268165 27.896431 6.598759 -0.000371 -0.000084 -0.000233 df Au 17.980152 15.902561 17.667102 0.000022 0.000017 -0.000076 df S 18.221055 13.390460 21.515141 -0.000543 0.000086 -0.000610 df Au 20.695490 16.334588 8.796384 -0.000178 0.000411 0.000489 df S 21.309581 13.864342 4.961729 0.000315 -0.000183 0.000033 df Au 13.425997 25.510278 15.656613 0.002153 -0.002627 0.000153 df Au 10.437246 17.559706 10.721809 0.003705 0.000781 -0.000209 df S 7.260404 14.898080 8.741519 0.000259 -0.000099 0.000183 df S 12.808550 29.570684 17.743930 0.000346 -0.000187 0.000032 df Au 10.560461 12.120037 18.590929 -0.000102 0.000193 0.000230 df Au 10.614856 12.184206 7.742599 -0.000125 -0.000109 0.000078 df Au 17.116438 29.360680 18.721406 -0.000441 0.000173 -0.000083 df Au 17.286312 29.391911 7.714836 0.000269 0.000198 -0.000069 df Au 28.787311 15.163043 18.778938 -0.000280 -0.000017 -0.000173 df Au 28.864059 15.130738 7.770412 -0.000117 -0.000291 -0.000040 df Au 20.791309 9.991475 7.107881 0.000094 -0.000243 0.000172 df S 20.423358 5.900168 8.849229 0.000131 -0.000052 0.000282 df Au 20.905234 6.419539 13.223831 0.000073 -0.000255 -0.000099 df Au 19.895185 9.851487 19.387808 0.000026 0.000251 -0.000009 df S 21.531624 6.104074 17.601432 -0.000018 0.000012 -0.000310 df Au 25.736014 24.981074 7.184182 0.000015 -0.000202 0.000289 df S 29.424093 26.734451 8.992669 0.000407 -0.000190 0.000168 df Au 28.672759 26.912924 13.358870 -0.000214 0.000087 -0.000189 df Au 26.187056 24.297831 19.445840 0.000185 0.000078 0.000264 df S 28.617035 27.623544 17.741757 -0.000338 -0.000129 0.000410 df Au 10.316478 21.733722 7.050980 -0.000122 0.000124 0.000131 df S 6.982452 24.146621 8.770939 0.000080 0.000114 0.000127 df Au 7.134511 23.421139 13.145914 -0.000122 0.000058 -0.000003 df Au 10.503853 22.477683 19.303003 -0.000121 -0.000023 -0.000026 df S 6.448711 22.960956 17.502008 0.000320 -0.000516 -0.000405 df Au 18.881007 18.858198 13.221774 -0.000660 -0.000118 -0.000162 df C 6.246995 16.132704 5.646990 -0.000115 0.000251 -0.000510 df C 12.961881 6.261425 7.578464 0.000243 0.000737 -0.000442 df C 5.203456 15.487075 18.413691 0.000713 0.000012 0.000516 df C 13.563850 7.088248 20.738111 -0.000196 0.000262 -0.000110 df C 5.380878 26.132120 18.441777 -0.000344 0.001363 0.000180 df C 4.074274 22.480305 7.860776 -0.000187 -0.000375 0.000033 df C 15.246569 21.619662 3.160271 0.000297 0.000353 -0.000297 df C 14.149612 19.151933 23.198102 0.000027 0.000232 -0.000049 df C 11.292199 29.252052 20.860779 0.000198 -0.000020 0.000300 df C 22.791868 32.239030 19.050864 0.000106 -0.000005 0.000174 df C 22.899785 31.325421 5.741372 -0.000073 -0.000177 -0.000590 df C 11.013849 30.400168 7.450145 0.000122 0.000113 -0.000218 df C 23.277350 20.751200 3.221012 0.000282 0.000053 -0.000128 df C 29.424822 30.087849 8.086400 0.000049 0.001041 0.000136 df C 31.901797 26.968515 18.646251 -0.000013 -0.000232 -0.000195 df C 21.443606 22.697828 23.247855 -0.000658 0.000297 0.000311 df C 31.747724 20.254100 20.817143 0.000023 0.000059 0.000165 df C 28.503642 8.822816 19.099592 0.000213 -0.000427 0.000134 df C 27.621677 9.417097 5.650449 -0.000123 0.000177 0.000066 df C 32.805430 20.126113 7.647543 -0.000009 0.000059 -0.000123 df C 18.348634 14.282935 3.197944 -0.000357 0.000055 -0.000485 df C 23.323382 4.218751 7.953999 -0.000225 0.000569 0.000006 df C 19.324370 3.572066 18.495695 -0.000703 -0.000643 0.000282 df C 20.918841 14.722453 23.247915 -0.000072 0.000059 0.000119 df H 5.868114 14.530617 4.389507 -0.000286 0.000503 -0.000062 df H 7.686677 17.367510 4.819247 -0.000202 -0.000162 0.000231 df H 4.492368 17.193295 5.943565 0.000203 -0.000346 -0.000292 df H 12.039892 6.252964 9.431580 -0.000261 0.000054 0.000233 df H 14.674729 5.092026 7.632349 0.000420 -0.000215 0.000149 df H 11.658718 5.557321 6.125869 -0.000131 -0.000208 -0.000404 df H 4.185282 14.268385 19.748419 -0.000072 -0.000259 0.000126 df H 5.183142 14.646048 16.521928 -0.000178 -0.000389 -0.000435 df H 4.340349 17.372364 18.366605 -0.000026 0.000359 -0.000046 df H 14.210557 5.136408 20.473298 -0.000218 -0.000224 0.000009 df H 11.918778 7.103413 21.998221 0.000149 0.000160 0.000025 df H 15.090254 8.235455 21.538474 -0.000029 0.000165 -0.000265 df H 5.286656 26.185448 20.511321 0.000064 -0.000090 -0.000144 df H 3.492899 26.425237 17.637182 0.000093 -0.000137 0.000132 df H 6.683981 27.573706 17.739687 -0.000058 -0.000679 0.000134 df H 4.061901 20.565039 8.638343 0.000325 0.000101 -0.000228 df H 3.984655 22.421344 5.790290 -0.000084 -0.000072 -0.000145 df H 2.471004 23.562651 8.609429 -0.000041 0.000159 0.000225 df H 14.050415 22.350076 1.633849 -0.000088 -0.000382 0.000301 df H 16.881644 20.630877 2.359156 -0.000319 0.000107 -0.000047 df H 15.900750 23.168947 4.362731 0.000167 -0.000242 -0.000106 df H 16.026717 18.735314 23.975067 0.000227 -0.000105 0.000043 df H 13.559591 17.600405 21.961891 -0.000020 -0.000503 -0.000363 df H 12.786457 19.398518 24.742410 -0.000184 0.000219 0.000361 df H 11.615038 27.375910 21.673821 -0.000084 0.000084 -0.000009 df H 9.259451 29.567996 20.608107 -0.000241 -0.000051 -0.000008 df H 12.070205 30.713647 22.107412 0.000204 -0.000114 -0.000023 df H 22.189116 32.893267 17.181773 -0.000252 0.000443 -0.000030 df H 24.849785 31.987976 19.095968 0.000017 -0.000327 0.000136 df H 22.197919 33.595145 20.502725 -0.000066 0.000050 -0.000098 df H 21.632753 32.308036 4.429439 0.000132 0.000117 0.000148 df H 23.456576 29.488516 4.963766 0.000001 0.000107 -0.000113 df H 24.577750 32.497399 6.070735 -0.000273 0.000442 -0.000016 df H 9.130443 29.534119 7.455658 0.000045 -0.000397 -0.000089 df H 11.127071 31.870658 5.991415 0.000157 0.000064 -0.000237 df H 11.433395 31.207293 9.310323 0.000077 0.000428 0.000216 df H 24.622974 21.439639 1.802247 -0.000211 0.000411 0.000010 df H 21.636230 19.906976 2.275693 0.000155 0.000276 -0.000301 df H 24.172712 19.338940 4.439142 -0.000292 -0.000148 0.000253 df H 29.445171 30.189173 6.016537 -0.000069 -0.000059 0.000100 df H 31.149517 30.945295 8.855324 0.000180 -0.000120 -0.000041 df H 27.755967 31.045579 8.839043 0.000222 -0.000380 -0.000179 df H 33.081099 28.507706 17.911409 0.000195 -0.000217 -0.000003 df H 32.530135 25.163670 17.861295 -0.000288 0.000439 0.000362 df H 32.001872 26.930151 20.715885 0.000079 0.000009 -0.000197 df H 20.207490 21.255440 24.074101 0.000256 0.000509 -0.000282 df H 20.332779 23.923406 22.010869 0.000264 -0.000657 0.000293 df H 22.332811 23.809506 24.751181 -0.000094 -0.000652 -0.000566 df H 33.040894 21.842898 20.503584 0.000332 0.000182 -0.000106 df H 32.652868 18.862336 22.058816 -0.000002 0.000008 0.000127 df H 29.983218 20.931807 21.662150 -0.000263 -0.000005 -0.000229 df H 29.378364 9.065080 17.242443 -0.000329 0.000096 0.000698 df H 27.282156 7.149468 19.100608 0.000461 0.000485 0.000128 df H 29.962976 8.645290 20.559649 -0.000221 -0.000074 -0.000285 df H 27.451602 7.371536 5.936549 0.000307 -0.000250 -0.000101 df H 29.256671 9.799937 4.433691 0.000067 -0.000181 -0.000422 df H 25.893354 10.156347 4.783351 -0.000141 0.000235 0.000058 df H 32.978801 22.191879 7.592119 -0.000352 0.000043 -0.000052 df H 34.091806 19.256705 6.274035 -0.000313 -0.000143 0.000006 df H 33.209926 19.428311 9.552450 -0.000138 -0.000087 0.000024 df H 18.320176 12.914761 1.641877 -0.000229 0.000267 -0.000060 df H 18.340922 16.211490 2.440718 -0.000193 -0.000206 0.000075 df H 16.700498 14.012149 4.413882 0.000546 0.000095 -0.000161 df H 23.424420 4.155083 5.883611 0.000335 -0.000223 -0.000237 df H 23.182297 2.290989 8.706961 -0.000098 -0.000310 0.000047 df H 24.993416 5.159028 8.730777 0.000080 0.000040 -0.000109 df H 19.225433 3.504266 20.564498 0.000005 -0.000073 -0.000145 df H 20.091333 1.788308 17.767506 -0.000110 0.000136 0.000022 df H 17.453055 3.917768 17.688311 0.000653 -0.000002 -0.000058 df H 22.522417 15.099117 21.996256 0.000429 0.000305 -0.000142 df H 21.472974 13.377390 24.727687 0.000232 -0.000521 0.000443 df H 20.288050 16.502344 24.106934 0.000005 0.000520 0.000157 df binding energy -20.8328673Ha -566.89140eV -13073.083kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8494894Ha Electrostatic = -0.2419077Ha Exchange-correlation = 7.3458071Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3931995Ha ===================== Total DFT-D energy = -18979.0152774Ha Total Energy Binding E Time Iter Ef -18979.015277Ha -20.8328673Ha 217.0m 15 Df binding energy extrapolated to T=0K -20.8328673 Ha -566.89140 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 232 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.843643 11.165498 9.341510 2 S 7.610653 11.724743 11.365946 3 Au 8.376609 9.838243 4.646314 4 S 7.086849 10.208975 2.617414 5 Au 9.543807 12.840780 7.013363 6 Au 11.585105 14.086507 8.532898 7 Au 7.249757 13.398307 5.459837 8 Au 7.748305 8.156222 6.992873 9 Au 5.664319 9.320248 8.497876 10 Au 8.478848 5.893023 5.468193 11 Au 12.347882 11.906698 7.011637 12 Au 14.475771 10.751261 8.314791 13 Au 11.637436 14.232276 5.716617 14 Au 14.321664 10.699139 5.498675 15 Au 7.164369 11.078066 6.971139 16 S 4.470173 8.403384 10.370106 17 S 15.639733 10.248170 3.539860 18 Au 12.704816 8.960785 7.029680 19 Au 11.566586 10.376285 9.350968 20 S 12.673879 11.139775 11.380297 21 Au 10.703849 11.458218 4.656889 22 S 11.711907 12.422697 2.663668 23 Au 12.757791 6.582077 8.549254 24 S 11.256058 16.392808 4.656273 25 S 11.318076 15.430211 10.499063 26 Au 10.490044 6.993115 7.007883 27 S 14.025147 6.109922 10.535941 28 Au 12.867593 6.454903 5.723707 29 S 14.925962 5.752472 4.634184 30 S 16.493057 9.919523 9.385360 31 Au 8.401087 5.729016 8.288175 32 S 6.659932 4.391115 9.327918 33 S 7.375349 5.009245 3.527388 34 S 7.021210 14.762156 3.491913 35 Au 9.514687 8.415273 9.349028 36 S 9.642167 7.085926 11.385323 37 Au 10.951582 8.643892 4.654846 38 S 11.276545 7.336694 2.625634 39 Au 7.104731 13.499458 8.285123 40 Au 5.523153 9.292196 5.673737 41 S 3.842040 7.883724 4.625813 42 S 6.777993 15.648132 9.389683 43 Au 5.588355 6.413647 9.837896 44 Au 5.617140 6.447604 4.097207 45 Au 9.057629 15.537003 9.906942 46 Au 9.147522 15.553530 4.082515 47 Au 15.233589 8.023937 9.937386 48 Au 15.274202 8.006842 4.111925 49 Au 11.002287 5.287261 3.761329 50 S 10.807576 3.122234 4.682810 51 Au 11.062573 3.397074 6.997750 52 Au 10.528079 5.213182 10.259586 53 S 11.394045 3.230137 9.314277 54 Au 13.618912 13.219415 3.801705 55 S 15.570559 14.147262 4.758715 56 Au 15.172971 14.241706 7.069210 57 Au 13.857593 12.857858 10.290295 58 S 15.143483 14.617750 9.388533 59 Au 5.459245 11.500990 3.731218 60 S 3.694954 12.777841 4.641381 61 Au 3.775421 12.393933 6.956518 62 Au 5.558400 11.894678 10.214709 63 S 3.412511 12.150415 9.261664 64 Au 9.991399 9.979329 6.996661 65 C 3.305768 8.537059 2.988258 66 C 6.859132 3.313404 4.010350 67 C 2.753551 8.195407 9.744106 68 C 7.177680 3.750940 10.974136 69 C 2.847438 13.828522 9.758968 70 C 2.156013 11.896065 4.159744 71 C 8.068137 11.440632 1.672343 72 C 7.487652 10.134767 12.275907 73 C 5.975574 15.479519 11.039049 74 C 12.060937 17.060160 10.081283 75 C 12.118044 16.576699 3.038203 76 C 5.828278 16.087076 3.942447 77 C 12.317843 10.981062 1.704486 78 C 15.570945 15.921804 4.279139 79 C 16.881704 14.271124 9.867171 80 C 11.347468 12.011173 12.302235 81 C 16.800172 10.718008 11.015958 82 C 15.083478 4.668833 10.107069 83 C 14.616762 4.983313 2.990089 84 C 17.359886 10.650281 4.046905 85 C 9.709679 7.558204 1.692279 86 C 12.342202 2.232467 4.209075 87 C 10.226016 1.890256 9.787501 88 C 11.069774 7.790787 12.302267 89 H 3.105272 7.689271 2.322827 90 H 4.067614 9.190491 2.550236 91 H 2.377259 9.098300 3.145199 92 H 6.371236 3.308926 4.990977 93 H 7.765532 2.694584 4.038865 94 H 6.169528 2.940807 3.241670 95 H 2.214756 7.550504 10.450413 96 H 2.742800 7.750355 8.743028 97 H 2.296814 9.193059 9.719189 98 H 7.519903 2.718070 10.834003 99 H 6.307146 3.758964 11.640957 100 H 7.985418 4.358015 11.397670 101 H 2.797578 13.856742 10.854124 102 H 1.848362 13.983633 9.333195 103 H 3.537011 14.591377 9.387438 104 H 2.149466 10.882550 4.571214 105 H 2.108588 11.864864 3.064090 106 H 1.307599 12.468818 4.555914 107 H 7.435159 11.827151 0.864596 108 H 8.933381 10.917390 1.248412 109 H 8.414315 12.260479 2.308658 110 H 8.480974 9.914301 12.687059 111 H 7.175426 9.313733 11.621732 112 H 6.766302 10.265254 13.093119 113 H 6.146414 14.486708 11.469292 114 H 4.899890 15.646710 10.905340 115 H 6.387277 16.252962 11.698739 116 H 11.741974 17.406367 9.092203 117 H 13.149940 16.927308 10.105151 118 H 11.746633 17.777785 10.849575 119 H 11.447560 17.096676 2.343958 120 H 12.412686 15.604650 2.626712 121 H 13.005985 17.196883 3.212495 122 H 4.831622 15.628783 3.945365 123 H 5.888193 16.865226 3.170520 124 H 6.050292 16.514188 4.926811 125 H 13.029917 11.345369 0.953708 126 H 11.449400 10.534318 1.204245 127 H 12.791648 10.233726 2.349093 128 H 15.581714 15.975422 3.183814 129 H 16.483615 16.375545 4.686035 130 H 14.687825 16.428613 4.677420 131 H 17.505764 15.085628 9.478310 132 H 17.214206 13.316041 9.451790 133 H 16.934661 14.250822 10.962374 134 H 10.693343 11.247894 12.739466 135 H 10.759643 12.659721 11.647650 136 H 11.818014 12.599448 13.097761 137 H 17.484488 11.558764 10.850030 138 H 17.279153 9.981518 11.673023 139 H 15.866436 11.076635 11.463116 140 H 15.546361 4.797034 9.124308 141 H 14.437095 3.783336 10.107606 142 H 15.855724 4.574891 10.879697 143 H 14.526762 3.900849 3.141487 144 H 15.481964 5.185903 2.346208 145 H 13.702173 5.374507 2.531240 146 H 17.451630 11.743436 4.017577 147 H 18.040607 10.190209 3.320076 148 H 17.573936 10.281019 5.054939 149 H 9.694619 6.834197 0.868844 150 H 9.705598 8.578751 1.291573 151 H 8.837523 7.414910 2.335726 152 H 12.395669 2.198775 3.113473 153 H 12.267544 1.212339 4.607525 154 H 13.225946 2.730040 4.620128 155 H 10.173661 1.854378 10.882264 156 H 10.631875 0.946332 9.402159 157 H 9.235759 2.073193 9.360251 158 H 11.918350 7.990108 11.639917 159 H 11.363008 7.079010 13.085329 160 H 10.735974 8.732664 12.756840 ---------------------------------------------------------------------- Energy is -20.832867313 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.212 4.544 Dihedral: 7 39 9 40 -5.966 -5.496 Dihedral: 40 9 31 10 5.893 5.258 Dihedral: 10 31 23 28 -5.918 -5.341 Dihedral: 28 23 12 14 5.530 4.829 Dihedral: 14 12 6 13 -5.806 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658995 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 232 -18979.0152774 -0.0000807 0.001363 0.021566 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.622178Ha -20.4397677Ha 1.44E-02 217.1m 1 Ef -18978.615530Ha -20.4331196Ha 1.12E-02 217.1m 2 Ef -18978.623145Ha -20.4407354Ha 2.50E-03 217.2m 3 Ef -18978.622425Ha -20.4400146Ha 1.23E-03 217.2m 4 Ef -18978.622311Ha -20.4399014Ha 8.37E-04 217.3m 5 Ef -18978.622271Ha -20.4398611Ha 5.69E-04 217.3m 6 Ef -18978.622268Ha -20.4398580Ha 9.05E-05 217.4m 7 Ef -18978.622288Ha -20.4398782Ha 3.76E-05 217.4m 8 Ef -18978.622292Ha -20.4398822Ha 1.87E-05 217.5m 9 Ef -18978.622294Ha -20.4398836Ha 1.05E-05 217.5m 10 Ef -18978.622295Ha -20.4398846Ha 5.72E-06 217.5m 11 Ef -18978.622296Ha -20.4398855Ha 2.53E-06 217.6m 12 Ef -18978.622296Ha -20.4398861Ha 1.10E-06 217.6m 13 Ef -18978.622296Ha -20.4398862Ha 6.53E-07 217.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16902Ha -4.599eV Energy of Lowest Unoccupied Molecular Orbital: -0.11566Ha -3.147eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.712196 21.100126 17.651754 -0.000066 -0.000007 -0.000147 df S 14.379630 22.154998 21.479116 0.000066 0.000132 0.000313 df Au 15.831329 18.591856 8.778938 -0.000244 -0.000134 0.000630 df S 13.390758 19.292696 4.946531 -0.000418 -0.000207 0.000229 df Au 18.034399 24.269703 13.250898 0.000016 -0.000380 0.000442 df Au 21.892213 26.618894 16.127433 0.001300 0.003404 0.000050 df Au 13.698624 25.320841 10.316134 -0.001831 0.002499 -0.000037 df Au 14.641065 15.414334 13.214405 0.000255 0.000080 -0.000078 df Au 10.702267 17.616068 16.059501 -0.003563 -0.000850 0.000107 df Au 16.022847 11.136931 10.333244 -0.000999 -0.003066 0.000552 df Au 23.332270 22.500436 13.248629 0.000359 -0.000317 -0.000123 df Au 27.354319 20.312644 15.713440 -0.003637 -0.000645 0.000010 df Au 21.995051 26.899352 10.804780 -0.001036 -0.003203 -0.000253 df Au 27.064166 20.218589 10.391276 0.003723 0.000207 0.000447 df Au 13.537235 20.935524 13.169534 -0.000130 -0.000151 -0.000680 df S 8.435025 15.879806 19.588763 0.000356 0.000040 0.000073 df S 29.563129 19.370994 6.695237 -0.000091 -0.000278 0.000056 df Au 24.012259 16.931405 13.285300 -0.000022 0.000446 0.000471 df Au 21.858780 19.609650 17.672266 -0.000086 0.000198 -0.000456 df S 23.952086 21.049805 21.505303 0.000804 0.000467 -0.000083 df Au 20.227311 21.652466 8.798032 0.000158 -0.000237 0.000392 df S 22.133137 23.475174 5.032973 -0.000277 -0.000331 -0.000152 df Au 24.108925 12.433409 16.154757 0.002484 -0.002496 0.000624 df S 21.268397 30.977704 8.794025 0.000143 -0.000106 -0.000392 df S 21.392942 29.169684 19.835733 0.000252 -0.000244 -0.000133 df Au 19.823242 13.216648 13.244806 -0.000368 0.000006 -0.000233 df S 26.507574 11.535399 19.904622 -0.000458 0.000951 -0.000366 df Au 24.315816 12.196106 10.815064 -0.002297 0.002213 -0.000328 df S 28.204003 10.873120 8.750754 -0.000230 -0.000023 -0.000468 df S 31.163470 18.742820 17.741192 0.000060 0.000050 0.000074 df Au 15.876447 10.827500 15.660849 0.001528 0.002663 0.000122 df S 12.586290 8.303332 17.631317 0.000188 -0.000129 0.000275 df S 13.935527 9.455396 6.672048 -0.000143 0.000384 0.000087 df S 13.259968 27.904761 6.604061 -0.000140 -0.000227 -0.000223 df Au 17.984410 15.903755 17.667808 0.000162 0.000037 -0.000105 df S 18.223944 13.392047 21.517667 -0.000257 0.000007 -0.000406 df Au 20.694157 16.329596 8.795953 -0.000162 0.000141 0.000318 df S 21.307251 13.864865 4.960733 0.000334 -0.000352 0.000310 df Au 13.423573 25.511408 15.656051 0.002065 -0.002459 0.000216 df Au 10.433457 17.561857 10.723358 0.003728 0.000973 -0.000101 df S 7.261465 14.895932 8.737464 0.000026 -0.000083 0.000193 df S 12.809581 29.569475 17.746268 0.000295 -0.000305 0.000214 df Au 10.549979 12.120824 18.587512 -0.000203 0.000199 0.000252 df Au 10.615719 12.176425 7.745983 0.000022 -0.000281 -0.000005 df Au 17.119026 29.368630 18.717153 -0.000692 0.000208 -0.000092 df Au 17.279471 29.397519 7.715272 0.000164 0.000191 -0.000133 df Au 28.790939 15.152679 18.779683 -0.000313 -0.000246 -0.000044 df Au 28.869673 15.136819 7.772186 -0.000041 0.000121 -0.000125 df Au 20.791491 9.993458 7.103938 0.000106 0.000097 0.000043 df S 20.428146 5.900209 8.843666 -0.000096 0.000054 0.000138 df Au 20.903191 6.422528 13.220483 0.000080 -0.000206 -0.000120 df Au 19.895241 9.854650 19.388380 -0.000015 0.000383 0.000056 df S 21.527407 6.106085 17.600128 0.000244 0.000223 -0.000190 df Au 25.736355 24.983221 7.185354 0.000308 -0.000046 0.000447 df S 29.421005 26.739398 8.990513 0.000223 0.000132 0.000083 df Au 28.671866 26.911168 13.356520 -0.000241 0.000023 -0.000348 df Au 26.189745 24.296423 19.446266 0.000193 0.000035 0.000339 df S 28.622539 27.620009 17.740562 -0.000232 -0.000038 0.000442 df Au 10.316506 21.733429 7.051145 0.000012 0.000081 0.000082 df S 6.979250 24.140372 8.773225 -0.000162 -0.000070 0.000224 df Au 7.137732 23.417369 13.147255 -0.000004 0.000061 0.000051 df Au 10.501922 22.477496 19.304289 -0.000087 -0.000041 0.000017 df S 6.447266 22.964698 17.502233 0.000116 -0.000229 -0.000498 df Au 18.882396 18.859648 13.221407 -0.000673 -0.000082 -0.000126 df C 6.258904 16.125887 5.637375 -0.000043 0.000190 -0.000500 df C 12.957507 6.252373 7.596120 0.000193 0.000367 -0.000322 df C 5.190950 15.488806 18.399684 0.000375 0.000019 0.000353 df C 13.563767 7.101019 20.745471 -0.000031 0.000302 -0.000224 df C 5.386355 26.137193 18.436625 -0.000192 0.000923 0.000085 df C 4.074742 22.470342 7.863988 0.000103 -0.000158 0.000020 df C 15.244228 21.619052 3.158306 0.000211 0.000330 -0.000224 df C 14.146812 19.152893 23.197416 0.000013 0.000671 -0.000317 df C 11.304572 29.248203 20.866148 0.000329 -0.000159 -0.000188 df C 22.797695 32.244204 19.040842 -0.000096 -0.000443 0.000209 df C 22.891713 31.319468 5.735103 -0.000185 -0.000325 -0.000044 df C 11.005660 30.406471 7.466128 -0.000044 0.000200 -0.000187 df C 23.283398 20.751256 3.223030 0.000284 0.000044 0.000129 df C 29.413124 30.090902 8.087720 -0.000032 0.000379 0.000262 df C 31.906399 26.956933 18.641067 -0.000210 -0.000164 -0.000200 df C 21.446902 22.696899 23.249762 -0.000599 0.000352 0.000331 df C 31.736941 20.243825 20.826023 0.000029 -0.000056 -0.000095 df C 28.510037 8.813613 19.088015 0.000333 -0.000437 0.000195 df C 27.618902 9.429242 5.642031 -0.000055 0.000238 -0.000079 df C 32.811983 20.132579 7.660493 -0.000153 0.000135 -0.000036 df C 18.346910 14.282557 3.194686 -0.000393 0.000055 -0.000509 df C 23.335468 4.222866 7.955520 0.000183 0.000320 -0.000114 df C 19.314851 3.575958 18.494029 -0.000935 -0.000832 0.000339 df C 20.921272 14.723136 23.248254 -0.000198 -0.000135 -0.000055 df H 5.883313 14.521070 4.382149 -0.000240 0.000413 -0.000096 df H 7.702004 17.358226 4.811453 -0.000164 -0.000109 0.000196 df H 4.504268 17.189019 5.927045 0.000129 -0.000274 -0.000248 df H 12.039661 6.250066 9.451192 -0.000247 0.000051 0.000236 df H 14.668910 5.081532 7.648586 0.000291 -0.000153 0.000115 df H 11.650917 5.546727 6.147434 -0.000102 -0.000206 -0.000404 df H 4.169883 14.270379 19.732814 -0.000152 -0.000278 0.000223 df H 5.173787 14.649932 16.507141 -0.000164 -0.000305 -0.000409 df H 4.329844 17.374531 18.352562 0.000030 0.000222 -0.000055 df H 14.215959 5.150595 20.484923 -0.000272 -0.000217 0.000039 df H 11.916161 7.112228 22.003204 0.000019 0.000105 0.000132 df H 15.085472 8.253469 21.547337 0.000007 0.000163 -0.000252 df H 5.289491 26.194604 20.506135 0.000129 -0.000020 -0.000102 df H 3.500442 26.434577 17.628264 0.000090 -0.000111 0.000049 df H 6.692195 27.577183 17.736011 -0.000128 -0.000626 0.000189 df H 4.066068 20.553412 8.637930 0.000260 0.000114 -0.000232 df H 3.983159 22.413385 5.793215 -0.000040 -0.000156 -0.000252 df H 2.468948 23.546121 8.617712 -0.000162 0.000132 0.000373 df H 14.048475 22.341992 1.627245 -0.000275 -0.000360 0.000161 df H 16.883219 20.630466 2.363592 -0.000148 -0.000008 -0.000071 df H 15.893903 23.172622 4.358520 0.000236 -0.000147 0.000022 df H 16.023622 18.735969 23.976326 0.000374 -0.000110 0.000114 df H 13.556341 17.600062 21.962677 -0.000105 -0.000546 -0.000343 df H 12.782568 19.398858 24.740997 -0.000222 0.000188 0.000337 df H 11.635160 27.372980 21.678503 -0.000021 0.000034 -0.000034 df H 9.269815 29.560238 20.623888 -0.000234 0.000058 0.000129 df H 12.081566 30.712296 22.111499 0.000145 0.000037 0.000115 df H 22.201510 32.893894 17.168781 -0.000086 0.000371 0.000176 df H 24.854931 31.994396 19.090299 -0.000270 -0.000201 0.000117 df H 22.204590 33.607042 20.486721 0.000074 0.000084 -0.000140 df H 21.621457 32.300079 4.423475 -0.000106 0.000173 -0.000016 df H 23.445631 29.481392 4.958048 0.000034 0.000133 -0.000134 df H 24.572895 32.489909 6.057063 -0.000053 0.000458 -0.000079 df H 9.122630 29.540881 7.471275 0.000201 -0.000258 0.000016 df H 11.117863 31.881273 6.011712 0.000166 0.000036 -0.000286 df H 11.424733 31.206223 9.329401 -0.000064 0.000353 0.000212 df H 24.635752 21.439855 1.809869 -0.000102 0.000448 -0.000098 df H 21.644899 19.910676 2.269640 0.000092 0.000307 -0.000326 df H 24.172792 19.335998 4.442167 -0.000266 -0.000215 0.000198 df H 29.433204 30.195214 6.017248 -0.000095 -0.000030 -0.000134 df H 31.136031 30.952814 8.857856 0.000394 -0.000014 0.000079 df H 27.741668 31.045062 8.840987 0.000059 -0.000277 -0.000120 df H 33.088615 28.495869 17.908867 0.000298 -0.000078 -0.000072 df H 32.531531 25.151973 17.851941 -0.000228 0.000236 0.000278 df H 32.007367 26.913721 20.710959 0.000055 -0.000018 -0.000064 df H 20.210985 21.253992 24.076156 0.000222 0.000415 -0.000234 df H 20.336042 23.923232 22.013240 0.000256 -0.000618 0.000243 df H 22.336967 23.807847 24.753210 -0.000101 -0.000632 -0.000538 df H 33.021121 21.840001 20.517377 0.000212 0.000008 -0.000064 df H 32.650587 18.855001 22.065202 0.000089 0.000079 0.000255 df H 29.969294 20.910310 21.673031 -0.000256 -0.000018 -0.000266 df H 29.384396 9.060501 17.230139 -0.000192 0.000162 0.000329 df H 27.287599 7.140108 19.086311 0.000268 0.000322 0.000162 df H 29.969033 8.633885 20.549074 -0.000083 -0.000102 -0.000069 df H 27.438712 7.385293 5.924894 0.000295 0.000163 -0.000125 df H 29.257820 9.806197 4.430601 -0.000147 -0.000258 -0.000150 df H 25.895419 10.175866 4.774180 0.000074 0.000025 0.000289 df H 32.986967 22.198428 7.604256 -0.000249 0.000114 -0.000018 df H 34.100754 19.262067 6.289226 -0.000239 -0.000220 -0.000110 df H 33.214768 19.436232 9.566600 -0.000032 -0.000065 0.000105 df H 18.321787 12.916337 1.636929 -0.000258 0.000239 -0.000024 df H 18.336826 16.212609 2.440871 -0.000203 -0.000146 0.000056 df H 16.697911 14.006556 4.408067 0.000558 0.000057 -0.000222 df H 23.441473 4.162521 5.885383 0.000267 -0.000179 -0.000228 df H 23.194448 2.294375 8.706497 -0.000095 -0.000320 0.000061 df H 24.999827 5.166301 8.740138 -0.000020 0.000056 -0.000040 df H 19.215683 3.509099 20.562601 -0.000022 -0.000059 -0.000231 df H 20.079784 1.791254 17.766398 -0.000129 0.000161 0.000042 df H 17.443907 3.923452 17.687026 0.000681 -0.000073 0.000028 df H 22.523994 15.101388 21.995702 0.000425 0.000352 -0.000215 df H 21.474943 13.377397 24.727316 0.000103 -0.000487 0.000423 df H 20.291268 16.502426 24.109848 0.000001 0.000571 0.000241 df binding energy -20.8329508Ha -566.89368eV -13073.135kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8640925Ha Electrostatic = -0.2268841Ha Exchange-correlation = 7.3451681Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3930645Ha ===================== Total DFT-D energy = -18979.0153608Ha Total Energy Binding E Time Iter Ef -18979.015361Ha -20.8329508Ha 217.9m 15 Df binding energy extrapolated to T=0K -20.8329508 Ha -566.89368 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 233 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.843713 11.165706 9.340906 2 S 7.609373 11.723920 11.366259 3 Au 8.377579 9.838386 4.645614 4 S 7.086084 10.209255 2.617591 5 Au 9.543393 12.842974 7.012074 6 Au 11.584860 14.086112 8.534270 7 Au 7.248999 13.399212 5.459063 8 Au 7.747718 8.156914 6.992762 9 Au 5.663396 9.322022 8.498322 10 Au 8.478926 5.893410 5.468117 11 Au 12.346905 11.906718 7.010872 12 Au 14.475282 10.748988 8.315194 13 Au 11.639280 14.234524 5.717643 14 Au 14.321740 10.699216 5.498827 15 Au 7.163596 11.078602 6.969017 16 S 4.463623 8.403232 10.365927 17 S 15.644134 10.250688 3.542967 18 Au 12.706740 8.959714 7.030278 19 Au 11.567168 10.376980 9.351760 20 S 12.674898 11.139077 11.380116 21 Au 10.703832 11.457992 4.655718 22 S 11.712352 12.422527 2.663335 23 Au 12.757894 6.579477 8.548729 24 S 11.254751 16.392695 4.653598 25 S 11.320657 15.435932 10.496618 26 Au 10.490008 6.993949 7.008849 27 S 14.027204 6.104270 10.533073 28 Au 12.867376 6.453901 5.723085 29 S 14.924916 5.753807 4.630700 30 S 16.490998 9.918273 9.388235 31 Au 8.401454 5.729666 8.287364 32 S 6.660378 4.393934 9.330091 33 S 7.374363 5.003580 3.530696 34 S 7.016873 14.766564 3.494718 35 Au 9.516940 8.415905 9.349401 36 S 9.643696 7.086766 11.386659 37 Au 10.950876 8.641250 4.654618 38 S 11.275312 7.336971 2.625107 39 Au 7.103449 13.500056 8.284825 40 Au 5.521148 9.293335 5.674557 41 S 3.842602 7.882587 4.623667 42 S 6.778538 15.647492 9.390920 43 Au 5.582808 6.414064 9.836088 44 Au 5.617596 6.443487 4.098997 45 Au 9.058999 15.541210 9.904691 46 Au 9.143902 15.556497 4.082746 47 Au 15.235509 8.018452 9.937780 48 Au 15.277173 8.010060 4.112864 49 Au 11.002383 5.288310 3.759242 50 S 10.810109 3.122256 4.679867 51 Au 11.061492 3.398655 6.995978 52 Au 10.528108 5.214856 10.259889 53 S 11.391813 3.231201 9.313586 54 Au 13.619093 13.220551 3.802326 55 S 15.568925 14.149880 4.757575 56 Au 15.172498 14.240777 7.067966 57 Au 13.859016 12.857113 10.290521 58 S 15.146395 14.615879 9.387901 59 Au 5.459260 11.500835 3.731305 60 S 3.693260 12.774535 4.642591 61 Au 3.777125 12.391938 6.957228 62 Au 5.557378 11.894579 10.215390 63 S 3.411746 12.152395 9.261783 64 Au 9.992134 9.980096 6.996467 65 C 3.312069 8.533452 2.983170 66 C 6.856818 3.308613 4.019694 67 C 2.746932 8.196323 9.736694 68 C 7.177636 3.757697 10.978031 69 C 2.850336 13.831207 9.756242 70 C 2.156261 11.890793 4.161443 71 C 8.066898 11.440310 1.671303 72 C 7.486170 10.135274 12.275544 73 C 5.982122 15.477483 11.041890 74 C 12.064021 17.062898 10.075980 75 C 12.113773 16.573549 3.034886 76 C 5.823944 16.090411 3.950905 77 C 12.321044 10.981092 1.705554 78 C 15.564755 15.923420 4.279837 79 C 16.884139 14.264995 9.864428 80 C 11.349212 12.010682 12.303244 81 C 16.794466 10.712571 11.020657 82 C 15.086862 4.663963 10.100943 83 C 14.615293 4.989740 2.985634 84 C 17.363354 10.653702 4.053758 85 C 9.708767 7.558004 1.690555 86 C 12.348598 2.234644 4.209880 87 C 10.220979 1.892316 9.786619 88 C 11.071060 7.791148 12.302446 89 H 3.113315 7.684219 2.318933 90 H 4.075725 9.185578 2.546111 91 H 2.383556 9.096037 3.136457 92 H 6.371114 3.307392 5.001356 93 H 7.762453 2.689031 4.047457 94 H 6.165400 2.935202 3.253082 95 H 2.206607 7.551559 10.442155 96 H 2.737850 7.752410 8.735203 97 H 2.291255 9.194206 9.711758 98 H 7.522761 2.725577 10.840154 99 H 6.305761 3.763629 11.643594 100 H 7.982888 4.367548 11.402360 101 H 2.799078 13.861587 10.851379 102 H 1.852354 13.988575 9.328476 103 H 3.541357 14.593217 9.385493 104 H 2.151671 10.876397 4.570996 105 H 2.107797 11.860653 3.065637 106 H 1.306511 12.460070 4.560297 107 H 7.434133 11.822873 0.861101 108 H 8.934215 10.917172 1.250759 109 H 8.410691 12.262423 2.306430 110 H 8.479336 9.914648 12.687726 111 H 7.173707 9.313552 11.622148 112 H 6.764244 10.265433 13.092372 113 H 6.157061 14.485157 11.471770 114 H 4.905375 15.642604 10.913692 115 H 6.393289 16.252247 11.700902 116 H 11.748533 17.406699 9.085328 117 H 13.152663 16.930705 10.102151 118 H 11.750163 17.784081 10.841106 119 H 11.441582 17.092466 2.340802 120 H 12.406894 15.600881 2.623686 121 H 13.003416 17.192919 3.205260 122 H 4.827488 15.632361 3.953628 123 H 5.883320 16.870843 3.181261 124 H 6.045708 16.513622 4.936906 125 H 13.036679 11.345483 0.957742 126 H 11.453987 10.536276 1.201042 127 H 12.791691 10.232169 2.350694 128 H 15.575381 15.978619 3.184191 129 H 16.476478 16.379524 4.687376 130 H 14.680259 16.428339 4.678449 131 H 17.509741 15.079364 9.476964 132 H 17.214945 13.309851 9.446841 133 H 16.937569 14.242128 10.959767 134 H 10.695193 11.247128 12.740553 135 H 10.761370 12.659629 11.648905 136 H 11.820214 12.598570 13.098835 137 H 17.474025 11.557231 10.857328 138 H 17.277947 9.977637 11.676402 139 H 15.859067 11.065260 11.468874 140 H 15.549553 4.794611 9.117797 141 H 14.439975 3.778382 10.100041 142 H 15.858929 4.568855 10.874102 143 H 14.519941 3.908129 3.135319 144 H 15.482571 5.189216 2.344573 145 H 13.703266 5.384836 2.526387 146 H 17.455951 11.746902 4.023999 147 H 18.045342 10.193047 3.328115 148 H 17.576498 10.285211 5.062426 149 H 9.695472 6.835031 0.866225 150 H 9.703430 8.579343 1.291653 151 H 8.836154 7.411950 2.332648 152 H 12.404693 2.202711 3.114410 153 H 12.273973 1.214131 4.607280 154 H 13.229339 2.733889 4.625082 155 H 10.168501 1.856935 10.881260 156 H 10.625764 0.947891 9.401573 157 H 9.230918 2.076202 9.359571 158 H 11.919184 7.991311 11.639624 159 H 11.364050 7.079014 13.085132 160 H 10.737677 8.732708 12.758382 ---------------------------------------------------------------------- Energy is -20.832950785 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.254 4.544 Dihedral: 7 39 9 40 -5.991 -5.496 Dihedral: 40 9 31 10 5.912 5.258 Dihedral: 10 31 23 28 -5.882 -5.341 Dihedral: 28 23 12 14 5.519 4.829 Dihedral: 14 12 6 13 -5.832 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 233 -18979.0153608 -0.0000835 0.000951 0.017650 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.622395Ha -20.4399845Ha 1.44E-02 218.0m 1 Ef -18978.615708Ha -20.4332977Ha 1.12E-02 218.1m 2 Ef -18978.623325Ha -20.4409148Ha 2.50E-03 218.1m 3 Ef -18978.622597Ha -20.4401870Ha 1.22E-03 218.2m 4 Ef -18978.622485Ha -20.4400747Ha 8.32E-04 218.2m 5 Ef -18978.622445Ha -20.4400353Ha 5.69E-04 218.3m 6 Ef -18978.622443Ha -20.4400330Ha 9.04E-05 218.3m 7 Ef -18978.622463Ha -20.4400535Ha 3.76E-05 218.3m 8 Ef -18978.622467Ha -20.4400573Ha 1.86E-05 218.4m 9 Ef -18978.622469Ha -20.4400587Ha 1.04E-05 218.4m 10 Ef -18978.622470Ha -20.4400598Ha 5.48E-06 218.5m 11 Ef -18978.622471Ha -20.4400607Ha 2.47E-06 218.5m 12 Ef -18978.622471Ha -20.4400613Ha 1.07E-06 218.6m 13 Ef -18978.622471Ha -20.4400614Ha 6.34E-07 218.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16902Ha -4.599eV Energy of Lowest Unoccupied Molecular Orbital: -0.11568Ha -3.148eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.712967 21.102500 17.651048 -0.000026 0.000008 -0.000141 df S 14.378158 22.154033 21.480024 -0.000042 -0.000112 0.000511 df Au 15.833570 18.591456 8.776618 -0.000204 -0.000139 0.000509 df S 13.390428 19.293241 4.946190 -0.000363 -0.000035 0.000132 df Au 18.033882 24.274797 13.248500 0.000045 -0.000241 0.000372 df Au 21.891268 26.618199 16.131738 0.001266 0.003424 0.000126 df Au 13.697793 25.322615 10.314021 -0.001847 0.002601 -0.000155 df Au 14.640360 15.415600 13.214139 0.000221 -0.000010 -0.000072 df Au 10.701013 17.619623 16.060268 -0.003591 -0.000824 0.000208 df Au 16.022129 11.137636 10.331431 -0.001095 -0.003104 0.000372 df Au 23.330812 22.501717 13.248570 0.000199 -0.000209 -0.000190 df Au 27.353302 20.308539 15.715499 -0.003504 -0.000769 0.000112 df Au 21.998774 26.903254 10.807750 -0.000970 -0.003203 -0.000243 df Au 27.064913 20.219456 10.391784 0.003865 0.000152 0.000238 df Au 13.537122 20.936447 13.166374 -0.000197 -0.000149 -0.000766 df S 8.424891 15.879171 19.581593 0.000536 0.000028 0.000040 df S 29.569600 19.375327 6.700976 -0.000212 -0.000368 0.000107 df Au 24.015084 16.928937 13.285826 0.000112 0.000337 0.000507 df Au 21.860952 19.610782 17.674413 0.000015 0.000215 -0.000233 df S 23.953604 21.047677 21.506114 0.000553 0.000352 -0.000110 df Au 20.226176 21.653865 8.796114 0.000099 -0.000111 0.000311 df S 22.132852 23.475410 5.031732 -0.000326 -0.000277 -0.000132 df Au 24.108402 12.428815 16.153304 0.002428 -0.002527 0.000567 df S 21.266183 30.978078 8.791704 0.000185 -0.000041 -0.000554 df S 21.395515 29.179066 19.833955 0.000398 0.000089 -0.000246 df Au 19.823458 13.218903 13.245827 -0.000319 0.000052 -0.000103 df S 26.511195 11.525625 19.900079 -0.000460 0.000837 -0.000327 df Au 24.315493 12.195390 10.813935 -0.002281 0.002211 -0.000288 df S 28.202563 10.875010 8.746461 -0.000310 -0.000331 -0.000685 df S 31.160651 18.740176 17.744883 0.000027 0.000271 0.000082 df Au 15.877630 10.828625 15.658955 0.001576 0.002653 0.000034 df S 12.587552 8.307935 17.633844 0.000156 -0.000007 0.000230 df S 13.933830 9.446454 6.676315 -0.000059 0.000589 0.000079 df S 13.254512 27.912000 6.608142 0.000086 -0.000242 -0.000138 df Au 17.987615 15.906140 17.668299 0.000257 0.000047 -0.000121 df S 18.226002 13.394670 21.519672 0.000076 0.000045 -0.000134 df Au 20.694758 16.326071 8.794353 -0.000100 -0.000152 0.000115 df S 21.305618 13.866001 4.958974 0.000182 -0.000394 0.000396 df Au 13.420693 25.511443 15.655242 0.001992 -0.002369 0.000270 df Au 10.430288 17.563106 10.724290 0.003677 0.001075 -0.000079 df S 7.262243 14.893924 8.734709 -0.000173 -0.000034 0.000054 df S 12.809934 29.568261 17.746870 0.000151 -0.000383 0.000334 df Au 10.542170 12.121052 18.583936 -0.000225 0.000135 0.000249 df Au 10.616342 12.170401 7.749315 0.000089 -0.000369 -0.000034 df Au 17.121606 29.374900 18.713781 -0.000662 0.000212 -0.000043 df Au 17.273993 29.402336 7.716450 0.000003 0.000138 -0.000205 df Au 28.794327 15.144573 18.780371 -0.000258 -0.000285 0.000040 df Au 28.874144 15.141461 7.774460 0.000015 0.000397 -0.000167 df Au 20.791959 9.995439 7.100514 0.000097 0.000311 -0.000036 df S 20.431308 5.901068 8.839098 -0.000235 0.000145 -0.000057 df Au 20.901195 6.425919 13.217874 0.000082 -0.000178 -0.000116 df Au 19.894209 9.857553 19.388733 -0.000046 0.000405 0.000063 df S 21.524045 6.109022 17.599243 0.000319 0.000264 0.000018 df Au 25.734527 24.985705 7.184529 0.000469 0.000078 0.000508 df S 29.416649 26.741793 8.987685 0.000058 0.000367 -0.000020 df Au 28.670889 26.908707 13.354310 -0.000252 0.000005 -0.000332 df Au 26.192066 24.294876 19.446671 0.000226 0.000041 0.000395 df S 28.626569 27.616643 17.737855 -0.000073 0.000045 0.000316 df Au 10.316610 21.732737 7.051016 0.000084 0.000069 0.000047 df S 6.977417 24.134989 8.775429 -0.000371 -0.000222 0.000262 df Au 7.140566 23.413263 13.148719 0.000081 0.000071 0.000063 df Au 10.500809 22.478074 19.306360 -0.000042 -0.000032 0.000068 df S 6.446352 22.966848 17.503409 -0.000152 0.000164 -0.000463 df Au 18.884797 18.861994 13.221216 -0.000634 -0.000042 -0.000059 df C 6.268325 16.119770 5.631274 0.000018 0.000055 -0.000192 df C 12.953584 6.245044 7.610248 0.000036 -0.000127 -0.000076 df C 5.180509 15.490396 18.388702 -0.000058 -0.000073 0.000035 df C 13.563971 7.110086 20.750719 0.000133 0.000181 -0.000199 df C 5.390514 26.138738 18.431932 -0.000002 0.000027 -0.000065 df C 4.075415 22.463629 7.866592 0.000266 0.000144 0.000041 df C 15.241676 21.618633 3.157087 0.000039 0.000166 -0.000065 df C 14.144166 19.153515 23.197562 -0.000010 0.000666 -0.000375 df C 11.314173 29.245801 20.869579 0.000229 -0.000169 -0.000500 df C 22.802194 32.248417 19.032878 -0.000313 -0.000661 0.000156 df C 22.885376 31.315040 5.731308 -0.000148 -0.000195 0.000350 df C 10.999504 30.410577 7.478601 -0.000090 0.000250 -0.000042 df C 23.287749 20.751328 3.224475 0.000197 -0.000094 0.000202 df C 29.404133 30.091683 8.088493 0.000018 -0.000288 0.000254 df C 31.909154 26.948509 18.636930 -0.000379 0.000019 -0.000184 df C 21.451270 22.695904 23.251244 -0.000188 0.000128 0.000110 df C 31.728895 20.235516 20.832284 0.000021 -0.000027 -0.000221 df C 28.514515 8.806696 19.078367 0.000238 -0.000133 0.000216 df C 27.617092 9.437709 5.636415 -0.000025 0.000165 -0.000142 df C 32.817077 20.137707 7.670843 -0.000227 0.000087 0.000066 df C 18.346538 14.281521 3.192375 -0.000142 0.000044 -0.000367 df C 23.343557 4.226164 7.956980 0.000470 -0.000027 -0.000177 df C 19.309612 3.580943 18.492143 -0.000640 -0.000599 0.000264 df C 20.922860 14.723461 23.248478 -0.000182 -0.000182 -0.000104 df H 5.895952 14.512183 4.377623 -0.000185 0.000189 -0.000212 df H 7.714149 17.350515 4.805878 0.000000 0.000042 0.000077 df H 4.513385 17.185188 5.915335 -0.000029 -0.000135 -0.000177 df H 12.040111 6.248033 9.466504 -0.000120 0.000062 -0.000000 df H 14.663718 5.073753 7.660506 0.000070 0.000029 0.000069 df H 11.644103 5.539444 6.165084 0.000044 -0.000098 -0.000284 df H 4.158436 14.272272 19.720773 -0.000099 -0.000176 0.000202 df H 5.165639 14.654047 16.496229 -0.000123 -0.000108 -0.000094 df H 4.321485 17.376241 18.342820 0.000144 -0.000010 -0.000039 df H 14.221434 5.161606 20.492993 -0.000326 -0.000088 0.000086 df H 11.913548 7.117558 22.005155 -0.000049 0.000085 0.000148 df H 15.081146 8.266729 21.554965 0.000027 0.000120 -0.000249 df H 5.290420 26.201375 20.501717 0.000159 0.000076 0.000051 df H 3.506118 26.439234 17.620238 0.000056 -0.000048 -0.000048 df H 6.696715 27.580287 17.732388 -0.000093 -0.000317 0.000146 df H 4.067106 20.545303 8.637432 0.000140 0.000132 -0.000240 df H 3.982516 22.408360 5.795814 -0.000009 -0.000217 -0.000253 df H 2.468504 23.534722 8.623623 -0.000086 -0.000027 0.000407 df H 14.046462 22.335657 1.622228 -0.000411 -0.000330 0.000066 df H 16.884443 20.631366 2.367510 -0.000021 -0.000090 -0.000073 df H 15.887091 23.176202 4.355055 0.000277 -0.000071 0.000097 df H 16.020169 18.737110 23.977760 0.000283 -0.000028 0.000060 df H 13.553450 17.601171 21.963651 -0.000102 -0.000314 -0.000151 df H 12.778716 19.399415 24.739295 -0.000129 0.000141 0.000136 df H 11.651397 27.371362 21.681414 0.000052 -0.000030 -0.000062 df H 9.278474 29.554728 20.635552 -0.000036 0.000122 0.000243 df H 12.091100 30.712036 22.112840 0.000087 0.000105 0.000158 df H 22.210891 32.892788 17.158254 0.000061 0.000241 0.000385 df H 24.858995 31.998833 19.085442 -0.000429 -0.000105 0.000102 df H 22.210373 33.616652 20.474003 0.000189 0.000048 -0.000150 df H 21.612270 32.293637 4.420221 -0.000279 0.000146 -0.000110 df H 23.435900 29.475471 4.954656 0.000073 0.000097 -0.000187 df H 24.569554 32.482848 6.046980 0.000020 0.000354 -0.000157 df H 9.116680 29.545588 7.482883 0.000319 -0.000111 0.000111 df H 11.110879 31.889252 6.028166 0.000173 -0.000011 -0.000315 df H 11.417348 31.203658 9.344244 -0.000214 0.000207 0.000045 df H 24.646029 21.439029 1.816368 -0.000058 0.000397 -0.000091 df H 21.652220 19.913189 2.265183 0.000232 0.000406 -0.000226 df H 24.172538 19.334590 4.444606 -0.000284 -0.000156 0.000037 df H 29.424612 30.200004 6.017779 -0.000106 0.000027 -0.000264 df H 31.125647 30.955711 8.860452 0.000456 0.000043 0.000163 df H 27.731804 31.045381 8.842833 -0.000116 -0.000088 -0.000014 df H 33.092565 28.488056 17.907922 0.000276 -0.000071 -0.000098 df H 32.533907 25.144212 17.844165 -0.000134 0.000054 0.000203 df H 32.009991 26.900551 20.706950 0.000043 -0.000057 0.000013 df H 20.214201 21.252898 24.078174 0.000060 0.000159 -0.000113 df H 20.340085 23.924128 22.015092 0.000100 -0.000380 0.000044 df H 22.341630 23.807232 24.755532 -0.000015 -0.000426 -0.000310 df H 33.005313 21.837400 20.526877 0.000032 -0.000216 -0.000022 df H 32.649385 18.849051 22.069202 0.000134 0.000134 0.000321 df H 29.959167 20.893133 21.680797 -0.000146 -0.000052 -0.000344 df H 29.389423 9.056483 17.220021 -0.000043 0.000211 0.000001 df H 27.291280 7.132514 19.074547 0.000002 0.000082 0.000187 df H 29.973465 8.625389 20.540617 0.000111 -0.000090 0.000201 df H 27.428543 7.395280 5.917533 0.000261 0.000501 -0.000126 df H 29.259641 9.810506 4.429549 -0.000220 -0.000254 0.000022 df H 25.897391 10.189947 4.767307 0.000167 -0.000124 0.000422 df H 32.993418 22.203559 7.613831 -0.000176 0.000148 0.000009 df H 34.106939 19.266526 6.301023 -0.000261 -0.000225 -0.000117 df H 33.219493 19.442838 9.577409 0.000048 0.000003 0.000048 df H 18.324708 12.916311 1.633366 -0.000264 0.000152 -0.000044 df H 18.333685 16.212659 2.440197 -0.000192 -0.000013 0.000002 df H 16.695948 14.000604 4.403112 0.000427 -0.000022 -0.000199 df H 23.453224 4.169068 5.887492 0.000199 -0.000123 -0.000053 df H 23.202920 2.297466 8.705523 -0.000035 -0.000125 -0.000023 df H 25.003939 5.171207 8.747128 -0.000151 0.000011 -0.000038 df H 19.209882 3.513526 20.560855 -0.000090 -0.000070 -0.000202 df H 20.071952 1.794587 17.765044 -0.000164 0.000059 0.000037 df H 17.436857 3.927231 17.687093 0.000425 -0.000179 0.000045 df H 22.524637 15.102291 21.995873 0.000230 0.000322 -0.000131 df H 21.475045 13.376749 24.725901 -0.000082 -0.000304 0.000209 df H 20.293694 16.501282 24.112342 0.000045 0.000355 0.000194 df binding energy -20.8330151Ha -566.89543eV -13073.175kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8668715Ha Electrostatic = -0.2247183Ha Exchange-correlation = 7.3456062Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3929536Ha ===================== Total DFT-D energy = -18979.0154251Ha Total Energy Binding E Time Iter Ef -18979.015425Ha -20.8330151Ha 218.9m 15 Df binding energy extrapolated to T=0K -20.8330151 Ha -566.89543 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 234 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.844121 11.166962 9.340533 2 S 7.608594 11.723410 11.366739 3 Au 8.378765 9.838175 4.644386 4 S 7.085910 10.209544 2.617411 5 Au 9.543119 12.845670 7.010804 6 Au 11.584360 14.085744 8.536548 7 Au 7.248560 13.400151 5.457945 8 Au 7.747345 8.157584 6.992621 9 Au 5.662732 9.323903 8.498728 10 Au 8.478545 5.893783 5.467158 11 Au 12.346134 11.907396 7.010841 12 Au 14.474744 10.746816 8.316284 13 Au 11.641250 14.236589 5.719215 14 Au 14.322135 10.699675 5.499095 15 Au 7.163537 11.079091 6.967345 16 S 4.458260 8.402895 10.362133 17 S 15.647558 10.252981 3.546004 18 Au 12.708235 8.958407 7.030556 19 Au 11.568318 10.377579 9.352896 20 S 12.675701 11.137951 11.380545 21 Au 10.703231 11.458732 4.654703 22 S 11.712201 12.422652 2.662678 23 Au 12.757617 6.577045 8.547960 24 S 11.253579 16.392893 4.652369 25 S 11.322019 15.440897 10.495677 26 Au 10.490122 6.995142 7.009390 27 S 14.029120 6.099098 10.530668 28 Au 12.867205 6.453523 5.722488 29 S 14.924154 5.754807 4.628428 30 S 16.489506 9.916874 9.390188 31 Au 8.402080 5.730262 8.286362 32 S 6.661046 4.396370 9.331428 33 S 7.373465 4.998848 3.532954 34 S 7.013986 14.770394 3.496878 35 Au 9.518636 8.417167 9.349661 36 S 9.644785 7.088154 11.387720 37 Au 10.951194 8.639385 4.653771 38 S 11.274448 7.337572 2.624176 39 Au 7.101925 13.500074 8.284397 40 Au 5.519471 9.293996 5.675050 41 S 3.843014 7.881525 4.622209 42 S 6.778725 15.646850 9.391239 43 Au 5.578676 6.414184 9.834196 44 Au 5.617926 6.440299 4.100761 45 Au 9.060364 15.544528 9.902906 46 Au 9.141003 15.559046 4.083369 47 Au 15.237301 8.014163 9.938144 48 Au 15.279539 8.012516 4.114067 49 Au 11.002631 5.289358 3.757430 50 S 10.811783 3.122711 4.677449 51 Au 11.060436 3.400450 6.994597 52 Au 10.527562 5.216392 10.260076 53 S 11.390034 3.232755 9.313118 54 Au 13.618125 13.221866 3.801889 55 S 15.566620 14.151147 4.756078 56 Au 15.171981 14.239475 7.066797 57 Au 13.860244 12.856294 10.290735 58 S 15.148528 14.614098 9.386469 59 Au 5.459315 11.500469 3.731237 60 S 3.692290 12.771686 4.643757 61 Au 3.778625 12.389765 6.958003 62 Au 5.556789 11.894885 10.216486 63 S 3.411262 12.153533 9.262405 64 Au 9.993404 9.981337 6.996366 65 C 3.317055 8.530215 2.979942 66 C 6.854742 3.304735 4.027170 67 C 2.741407 8.197165 9.730882 68 C 7.177744 3.762496 10.980808 69 C 2.852537 13.832025 9.753758 70 C 2.156617 11.887241 4.162821 71 C 8.065548 11.440088 1.670658 72 C 7.484770 10.135604 12.275621 73 C 5.987202 15.476211 11.043706 74 C 12.066401 17.065128 10.071765 75 C 12.110419 16.571206 3.032877 76 C 5.820687 16.092584 3.957505 77 C 12.323346 10.981130 1.706319 78 C 15.559997 15.923833 4.280246 79 C 16.885597 14.260537 9.862239 80 C 11.351523 12.010155 12.304028 81 C 16.790208 10.708174 11.023970 82 C 15.089232 4.660303 10.095837 83 C 14.614336 4.994221 2.982662 84 C 17.366049 10.656415 4.059235 85 C 9.708570 7.557455 1.689332 86 C 12.352879 2.236390 4.210653 87 C 10.218207 1.894954 9.785621 88 C 11.071901 7.791320 12.302565 89 H 3.120003 7.679517 2.316539 90 H 4.082152 9.181497 2.543161 91 H 2.388381 9.094010 3.130260 92 H 6.371352 3.306317 5.009458 93 H 7.759705 2.684915 4.053765 94 H 6.161794 2.931348 3.262422 95 H 2.200550 7.552561 10.435784 96 H 2.733539 7.754588 8.729428 97 H 2.286831 9.195111 9.706602 98 H 7.525659 2.731404 10.844425 99 H 6.304378 3.766450 11.644627 100 H 7.980599 4.374564 11.406396 101 H 2.799569 13.865171 10.849041 102 H 1.855358 13.991040 9.324229 103 H 3.543749 14.594859 9.383576 104 H 2.152220 10.872106 4.570732 105 H 2.107457 11.857994 3.067013 106 H 1.306276 12.454038 4.563425 107 H 7.433068 11.819521 0.858446 108 H 8.934862 10.917649 1.252833 109 H 8.407087 12.264318 2.304596 110 H 8.477508 9.915251 12.688484 111 H 7.172177 9.314138 11.622664 112 H 6.762205 10.265728 13.091471 113 H 6.165654 14.484301 11.473310 114 H 4.909957 15.639688 10.919864 115 H 6.398334 16.252110 11.701611 116 H 11.753497 17.406114 9.079757 117 H 13.154814 16.933053 10.099581 118 H 11.753223 17.789166 10.834376 119 H 11.436721 17.089057 2.339080 120 H 12.401744 15.597748 2.621891 121 H 13.001648 17.189183 3.199924 122 H 4.824339 15.634852 3.959771 123 H 5.879624 16.875065 3.189968 124 H 6.041800 16.512265 4.944761 125 H 13.042117 11.345045 0.961180 126 H 11.457861 10.537606 1.198683 127 H 12.791556 10.231424 2.351984 128 H 15.570834 15.981154 3.184471 129 H 16.470983 16.381057 4.688749 130 H 14.675039 16.428508 4.679426 131 H 17.511831 15.075230 9.476464 132 H 17.216202 13.305744 9.442726 133 H 16.938958 14.235159 10.957646 134 H 10.696895 11.246549 12.741621 135 H 10.763509 12.660103 11.649885 136 H 11.822681 12.598244 13.100063 137 H 17.465659 11.555854 10.862355 138 H 17.277311 9.974488 11.678519 139 H 15.853708 11.056170 11.472983 140 H 15.552213 4.792484 9.112443 141 H 14.441924 3.774364 10.093815 142 H 15.861275 4.564359 10.869626 143 H 14.514560 3.913414 3.131423 144 H 15.483535 5.191496 2.344017 145 H 13.704309 5.392288 2.522750 146 H 17.459365 11.749617 4.029066 147 H 18.048615 10.195406 3.334358 148 H 17.578999 10.288707 5.068147 149 H 9.697018 6.835018 0.864340 150 H 9.701768 8.579370 1.291297 151 H 8.835115 7.408800 2.330027 152 H 12.410912 2.206176 3.115527 153 H 12.278457 1.215767 4.606765 154 H 13.231515 2.736485 4.628781 155 H 10.165432 1.859278 10.880336 156 H 10.621620 0.949655 9.400857 157 H 9.227188 2.078201 9.359606 158 H 11.919525 7.991788 11.639715 159 H 11.364104 7.078671 13.084383 160 H 10.738961 8.732102 12.759702 ---------------------------------------------------------------------- Energy is -20.833015079 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.279 4.544 Dihedral: 7 39 9 40 -6.016 -5.496 Dihedral: 40 9 31 10 5.924 5.258 Dihedral: 10 31 23 28 -5.842 -5.341 Dihedral: 28 23 12 14 5.508 4.829 Dihedral: 14 12 6 13 -5.852 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 234 -18979.0154251 -0.0000643 0.000837 0.020919 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.622514Ha -20.4401035Ha 1.44E-02 219.0m 1 Ef -18978.615796Ha -20.4333864Ha 1.12E-02 219.0m 2 Ef -18978.623409Ha -20.4409994Ha 2.49E-03 219.1m 3 Ef -18978.622696Ha -20.4402858Ha 1.23E-03 219.1m 4 Ef -18978.622583Ha -20.4401732Ha 8.35E-04 219.1m 5 Ef -18978.622544Ha -20.4401341Ha 5.73E-04 219.2m 6 Ef -18978.622541Ha -20.4401309Ha 9.05E-05 219.2m 7 Ef -18978.622561Ha -20.4401512Ha 3.75E-05 219.3m 8 Ef -18978.622565Ha -20.4401550Ha 1.86E-05 219.3m 9 Ef -18978.622566Ha -20.4401563Ha 1.04E-05 219.4m 10 Ef -18978.622568Ha -20.4401575Ha 5.32E-06 219.4m 11 Ef -18978.622568Ha -20.4401584Ha 2.45E-06 219.5m 12 Ef -18978.622569Ha -20.4401589Ha 1.06E-06 219.5m 13 Ef -18978.622569Ha -20.4401591Ha 6.25E-07 219.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16902Ha -4.599eV Energy of Lowest Unoccupied Molecular Orbital: -0.11570Ha -3.148eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.713538 21.104436 17.650850 -0.000033 0.000047 -0.000108 df S 14.377234 22.151826 21.480816 -0.000090 -0.000175 0.000515 df Au 15.835753 18.590403 8.774063 -0.000173 -0.000162 0.000355 df S 13.391231 19.293649 4.945410 -0.000210 0.000119 0.000026 df Au 18.033401 24.278688 13.246150 0.000083 -0.000122 0.000302 df Au 21.890827 26.617178 16.134497 0.001244 0.003436 0.000169 df Au 13.697148 25.323221 10.312228 -0.001841 0.002688 -0.000247 df Au 14.639656 15.416523 13.213772 0.000163 -0.000075 -0.000065 df Au 10.700162 17.622479 16.060076 -0.003573 -0.000793 0.000248 df Au 16.021367 11.138142 10.330038 -0.001208 -0.003142 0.000136 df Au 23.329131 22.502532 13.248254 0.000047 -0.000082 -0.000242 df Au 27.352061 20.306268 15.718371 -0.003370 -0.000818 0.000253 df Au 22.000833 26.905119 10.808805 -0.000924 -0.003253 -0.000221 df Au 27.064739 20.220783 10.391898 0.003969 0.000117 0.000043 df Au 13.537960 20.936612 13.164582 -0.000208 -0.000077 -0.000721 df S 8.412942 15.881552 19.574876 0.000579 0.000032 0.000083 df S 29.576363 19.381584 6.706039 -0.000309 -0.000319 0.000089 df Au 24.017014 16.926504 13.285509 0.000137 0.000151 0.000501 df Au 21.862704 19.611286 17.675952 0.000115 0.000218 -0.000050 df S 23.953042 21.046664 21.506752 0.000229 0.000198 -0.000086 df Au 20.224932 21.654983 8.793335 0.000035 0.000002 0.000214 df S 22.134030 23.474404 5.029926 -0.000249 -0.000198 0.000009 df Au 24.107744 12.425758 16.151143 0.002308 -0.002502 0.000382 df S 21.262795 30.976920 8.787525 0.000124 0.000005 -0.000488 df S 21.399285 29.186349 19.832326 0.000274 0.000181 -0.000271 df Au 19.823983 13.220679 13.246651 -0.000174 0.000110 0.000013 df S 26.513912 11.514238 19.896446 -0.000340 0.000518 -0.000174 df Au 24.315240 12.195373 10.811975 -0.002273 0.002242 -0.000221 df S 28.200761 10.878150 8.739907 -0.000306 -0.000419 -0.000659 df S 31.156507 18.737380 17.751208 0.000013 0.000328 -0.000005 df Au 15.878727 10.830124 15.659258 0.001605 0.002618 0.000029 df S 12.587978 8.314394 17.639847 0.000071 0.000134 0.000111 df S 13.933488 9.435380 6.681190 0.000072 0.000642 0.000085 df S 13.246818 27.918282 6.612191 0.000283 -0.000227 -0.000083 df Au 17.989677 15.907909 17.668695 0.000309 0.000056 -0.000130 df S 18.229263 13.397874 21.521950 0.000292 0.000128 0.000090 df Au 20.696129 16.323328 8.793226 -0.000029 -0.000369 -0.000010 df S 21.302908 13.866977 4.957138 -0.000018 -0.000310 0.000320 df Au 13.418117 25.509911 15.655057 0.001927 -0.002389 0.000280 df Au 10.427943 17.562967 10.723397 0.003572 0.001096 -0.000119 df S 7.264283 14.892203 8.728271 -0.000279 -0.000015 -0.000059 df S 12.811405 29.565936 17.749815 -0.000004 -0.000368 0.000260 df Au 10.535776 12.124542 18.582454 -0.000164 0.000025 0.000232 df Au 10.618016 12.164867 7.750710 0.000044 -0.000331 -0.000034 df Au 17.126495 29.377964 18.711566 -0.000412 0.000176 0.000056 df Au 17.267809 29.403916 7.716898 -0.000113 0.000060 -0.000270 df Au 28.795190 15.137371 18.781783 -0.000148 -0.000172 0.000075 df Au 28.877522 15.146559 7.775423 0.000019 0.000443 -0.000166 df Au 20.792077 9.995763 7.097703 0.000059 0.000376 -0.000058 df S 20.436569 5.900285 8.835171 -0.000320 0.000183 -0.000258 df Au 20.899528 6.428430 13.215905 0.000082 -0.000145 -0.000086 df Au 19.893539 9.859331 19.389789 -0.000050 0.000353 0.000046 df S 21.518893 6.110111 17.598901 0.000304 0.000205 0.000224 df Au 25.732469 24.988412 7.182209 0.000430 0.000129 0.000445 df S 29.412033 26.746588 8.985074 -0.000014 0.000367 -0.000069 df Au 28.670966 26.908142 13.353186 -0.000259 0.000013 -0.000199 df Au 26.193669 24.294434 19.446673 0.000254 0.000074 0.000413 df S 28.632528 27.613516 17.735850 -0.000048 0.000167 0.000090 df Au 10.316142 21.731462 7.050253 0.000082 0.000071 0.000047 df S 6.974806 24.129631 8.775604 -0.000353 -0.000188 0.000240 df Au 7.142591 23.410926 13.149245 0.000137 0.000081 0.000030 df Au 10.500146 22.479038 19.308531 -0.000002 -0.000004 0.000105 df S 6.446172 22.971174 17.504984 -0.000331 0.000348 -0.000336 df Au 18.887426 18.863852 13.220911 -0.000543 -0.000011 0.000001 df C 6.279326 16.113996 5.621169 0.000105 -0.000079 0.000104 df C 12.951169 6.237120 7.627671 -0.000082 -0.000475 0.000083 df C 5.170722 15.492908 18.373616 -0.000401 -0.000106 -0.000174 df C 13.562509 7.121983 20.760727 0.000186 0.000052 -0.000072 df C 5.396941 26.144508 18.427351 0.000152 -0.000678 -0.000152 df C 4.075053 22.452679 7.869968 0.000255 0.000297 0.000000 df C 15.239994 21.618731 3.156467 -0.000123 -0.000045 0.000114 df C 14.141288 19.151162 23.197915 -0.000039 0.000329 -0.000232 df C 11.326159 29.242136 20.877721 0.000135 -0.000133 -0.000484 df C 22.807695 32.252233 19.022034 -0.000359 -0.000620 0.000096 df C 22.876597 31.309410 5.723111 -0.000067 -0.000042 0.000446 df C 10.993472 30.414534 7.494406 -0.000092 0.000210 0.000003 df C 23.292752 20.749854 3.225091 0.000129 -0.000100 0.000205 df C 29.393622 30.096826 8.089998 0.000072 -0.000585 0.000161 df C 31.914427 26.936867 18.632772 -0.000366 0.000163 -0.000090 df C 21.453699 22.696488 23.251787 0.000233 -0.000131 -0.000174 df C 31.718804 20.226300 20.842859 0.000015 -0.000084 -0.000235 df C 28.517220 8.799804 19.066312 0.000056 0.000211 0.000234 df C 27.614274 9.448576 5.626247 0.000053 0.000126 -0.000171 df C 32.821808 20.143867 7.683971 -0.000232 0.000079 0.000129 df C 18.344572 14.279925 3.191982 0.000155 0.000015 -0.000118 df C 23.354729 4.230968 7.959487 0.000514 -0.000285 -0.000180 df C 19.300844 3.586253 18.488762 -0.000159 -0.000168 0.000089 df C 20.927130 14.724392 23.248061 -0.000029 -0.000109 -0.000074 df H 5.911051 14.503588 4.368986 -0.000118 -0.000014 -0.000331 df H 7.727906 17.343116 4.796437 0.000153 0.000166 -0.000055 df H 4.523549 17.181349 5.898823 -0.000251 0.000036 -0.000118 df H 12.040342 6.247158 9.484550 -0.000033 0.000079 -0.000163 df H 14.660300 5.065453 7.678831 -0.000081 0.000161 0.000037 df H 11.639997 5.529009 6.186003 0.000162 -0.000009 -0.000186 df H 4.146230 14.275003 19.703403 -0.000030 -0.000074 0.000165 df H 5.161452 14.657552 16.481514 -0.000058 0.000018 0.000128 df H 4.312150 17.378291 18.326512 0.000212 -0.000194 -0.000026 df H 14.223564 5.174473 20.507145 -0.000323 -0.000018 0.000123 df H 11.909668 7.129292 22.012002 -0.000064 0.000105 0.000135 df H 15.076679 8.281781 21.566083 0.000056 0.000074 -0.000222 df H 5.293783 26.211596 20.497302 0.000147 0.000131 0.000166 df H 3.513724 26.448958 17.613336 -0.000011 0.000039 -0.000107 df H 6.704446 27.586517 17.728021 -0.000028 0.000018 0.000069 df H 4.069190 20.533721 8.640095 0.000031 0.000068 -0.000216 df H 3.980196 22.397902 5.799486 -0.000007 -0.000213 -0.000169 df H 2.466564 23.519436 8.628631 -0.000012 -0.000168 0.000362 df H 14.046286 22.330344 1.617431 -0.000490 -0.000275 -0.000006 df H 16.887203 20.633881 2.372313 0.000081 -0.000157 -0.000081 df H 15.879474 23.180573 4.352453 0.000259 -0.000008 0.000129 df H 16.016391 18.734943 23.978248 0.000069 0.000083 -0.000050 df H 13.550068 17.600939 21.963549 -0.000043 0.000019 0.000080 df H 12.775199 19.397375 24.737896 0.000024 0.000091 -0.000103 df H 11.669493 27.368016 21.687892 0.000109 -0.000064 -0.000082 df H 9.289398 29.548721 20.652098 0.000061 0.000156 0.000293 df H 12.105737 30.709328 22.118117 0.000052 0.000099 0.000150 df H 22.218604 32.889117 17.144511 0.000127 0.000129 0.000457 df H 24.864333 32.002485 19.076443 -0.000468 -0.000053 0.000083 df H 22.216383 33.625507 20.458528 0.000231 0.000010 -0.000108 df H 21.599110 32.283906 4.412877 -0.000391 0.000097 -0.000171 df H 23.425105 29.468240 4.948404 0.000095 0.000075 -0.000226 df H 24.562435 32.476653 6.031829 0.000088 0.000277 -0.000227 df H 9.109886 29.551577 7.499796 0.000336 0.000013 0.000178 df H 11.102535 31.897988 6.048654 0.000157 -0.000024 -0.000329 df H 11.413901 31.200652 9.362045 -0.000292 0.000131 -0.000026 df H 24.658335 21.435887 1.822940 0.000015 0.000355 -0.000097 df H 21.660067 19.914105 2.259302 0.000268 0.000411 -0.000174 df H 24.171614 19.331230 4.447196 -0.000275 -0.000161 -0.000044 df H 29.413846 30.209056 6.019515 -0.000082 0.000078 -0.000239 df H 31.113633 30.962964 8.862663 0.000376 0.000066 0.000157 df H 27.720966 31.049121 8.846703 -0.000160 0.000064 0.000060 df H 33.099841 28.475946 17.906419 0.000226 -0.000089 -0.000085 df H 32.536282 25.132603 17.835860 -0.000059 -0.000132 0.000105 df H 32.015993 26.884900 20.702734 0.000056 -0.000060 0.000043 df H 20.214639 21.253666 24.078593 -0.000106 -0.000109 0.000013 df H 20.342999 23.927391 22.016094 -0.000050 -0.000130 -0.000144 df H 22.344094 23.807800 24.757595 0.000084 -0.000182 -0.000043 df H 32.988886 21.833801 20.541921 -0.000025 -0.000244 -0.000010 df H 32.644272 18.840046 22.076430 0.000146 0.000134 0.000361 df H 29.946981 20.875856 21.693031 -0.000121 -0.000035 -0.000334 df H 29.392073 9.053829 17.207703 0.000080 0.000245 -0.000228 df H 27.294215 7.124464 19.059600 -0.000199 -0.000111 0.000209 df H 29.976924 8.616079 20.528413 0.000229 -0.000052 0.000384 df H 27.418853 7.406217 5.903487 0.000195 0.000484 -0.000093 df H 29.259933 9.820363 4.423199 -0.000175 -0.000177 0.000049 df H 25.897537 10.206895 4.755975 0.000064 -0.000153 0.000366 df H 32.998870 22.209567 7.627188 -0.000138 0.000104 0.000027 df H 34.114677 19.272905 6.316955 -0.000278 -0.000206 -0.000112 df H 33.221061 19.449796 9.591404 0.000098 0.000065 0.000020 df H 18.326580 12.916588 1.630726 -0.000229 0.000031 -0.000117 df H 18.328178 16.212628 2.442203 -0.000154 0.000170 -0.000080 df H 16.692771 13.992853 4.400519 0.000258 -0.000117 -0.000127 df H 23.468413 4.175578 5.890587 0.000177 -0.000101 0.000103 df H 23.217428 2.301852 8.705870 0.000046 0.000042 -0.000137 df H 25.011442 5.179212 8.753507 -0.000159 -0.000009 -0.000036 df H 19.199184 3.516684 20.557822 -0.000172 -0.000130 -0.000085 df H 20.059399 1.797279 17.762571 -0.000162 -0.000125 0.000045 df H 17.426325 3.932697 17.685128 0.000054 -0.000260 0.000021 df H 22.527085 15.103371 21.994753 -0.000039 0.000241 0.000047 df H 21.479012 13.376512 24.722911 -0.000248 -0.000072 -0.000067 df H 20.299107 16.500352 24.114454 0.000105 0.000049 0.000100 df binding energy -20.8330666Ha -566.89683eV -13073.208kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8772973Ha Electrostatic = -0.2136958Ha Exchange-correlation = 7.3449118Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3929075Ha ===================== Total DFT-D energy = -18979.0154766Ha Total Energy Binding E Time Iter Ef -18979.015477Ha -20.8330666Ha 219.8m 15 Df binding energy extrapolated to T=0K -20.8330666 Ha -566.89683 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 235 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.844423 11.167987 9.340427 2 S 7.608105 11.722241 11.367158 3 Au 8.379920 9.837618 4.643034 4 S 7.086334 10.209759 2.616999 5 Au 9.542865 12.847729 7.009561 6 Au 11.584127 14.085204 8.538008 7 Au 7.248219 13.400471 5.456996 8 Au 7.746973 8.158072 6.992427 9 Au 5.662282 9.325414 8.498626 10 Au 8.478142 5.894051 5.466421 11 Au 12.345244 11.907827 7.010674 12 Au 14.474087 10.745614 8.317804 13 Au 11.642339 14.237576 5.719773 14 Au 14.322043 10.700378 5.499156 15 Au 7.163980 11.079178 6.966397 16 S 4.451937 8.404155 10.358578 17 S 15.651137 10.256293 3.548683 18 Au 12.709257 8.957120 7.030389 19 Au 11.569245 10.377846 9.353711 20 S 12.675404 11.137415 11.380883 21 Au 10.702573 11.459323 4.653233 22 S 11.712824 12.422119 2.661722 23 Au 12.757269 6.575428 8.546817 24 S 11.251787 16.392280 4.650158 25 S 11.324014 15.444751 10.494815 26 Au 10.490400 6.996082 7.009826 27 S 14.030558 6.093072 10.528746 28 Au 12.867071 6.453513 5.721451 29 S 14.923200 5.756469 4.624960 30 S 16.487313 9.915394 9.393535 31 Au 8.402660 5.731055 8.286523 32 S 6.661271 4.399788 9.334605 33 S 7.373284 4.992988 3.535534 34 S 7.009914 14.773719 3.499021 35 Au 9.519727 8.418103 9.349871 36 S 9.646511 7.089849 11.388926 37 Au 10.951920 8.637933 4.653175 38 S 11.273013 7.338088 2.623205 39 Au 7.100562 13.499263 8.284299 40 Au 5.518230 9.293922 5.674577 41 S 3.844093 7.880614 4.618802 42 S 6.779504 15.645619 9.392798 43 Au 5.575292 6.416031 9.833411 44 Au 5.618812 6.437371 4.101499 45 Au 9.062951 15.546149 9.901734 46 Au 9.137731 15.559882 4.083607 47 Au 15.237758 8.010352 9.938891 48 Au 15.281327 8.015214 4.114576 49 Au 11.002693 5.289530 3.755943 50 S 10.814566 3.122296 4.675371 51 Au 11.059554 3.401779 6.993556 52 Au 10.527208 5.217333 10.260635 53 S 11.387308 3.233332 9.312937 54 Au 13.617036 13.223298 3.800661 55 S 15.564177 14.153685 4.754696 56 Au 15.172022 14.239176 7.066202 57 Au 13.861092 12.856061 10.290736 58 S 15.151682 14.612443 9.385408 59 Au 5.459067 11.499795 3.730833 60 S 3.690909 12.768851 4.643850 61 Au 3.779696 12.388528 6.958281 62 Au 5.556438 11.895395 10.217635 63 S 3.411167 12.155822 9.263239 64 Au 9.994795 9.982320 6.996205 65 C 3.322876 8.527160 2.974595 66 C 6.853464 3.300542 4.036390 67 C 2.736228 8.198494 9.722899 68 C 7.176971 3.768791 10.986104 69 C 2.855938 13.835078 9.751334 70 C 2.156425 11.881446 4.164608 71 C 8.064658 11.440140 1.670330 72 C 7.483247 10.134359 12.275808 73 C 5.993545 15.474272 11.048014 74 C 12.069313 17.067147 10.066027 75 C 12.105774 16.568226 3.028540 76 C 5.817495 16.094678 3.965869 77 C 12.325994 10.980350 1.706645 78 C 15.554435 15.926554 4.281042 79 C 16.888388 14.254376 9.860038 80 C 11.352808 12.010464 12.304316 81 C 16.784868 10.703297 11.029566 82 C 15.090663 4.656656 10.089458 83 C 14.612845 4.999971 2.977282 84 C 17.368553 10.659675 4.066182 85 C 9.707529 7.556611 1.689124 86 C 12.358791 2.238932 4.211979 87 C 10.213567 1.897763 9.783831 88 C 11.074160 7.791813 12.302344 89 H 3.127994 7.674968 2.311968 90 H 4.089432 9.177582 2.538165 91 H 2.393759 9.091978 3.121523 92 H 6.371475 3.305853 5.019008 93 H 7.757897 2.680522 4.063463 94 H 6.159621 2.925826 3.273492 95 H 2.194090 7.554006 10.426592 96 H 2.731323 7.756443 8.721641 97 H 2.281892 9.196195 9.697973 98 H 7.526786 2.738213 10.851914 99 H 6.302325 3.772659 11.648250 100 H 7.978235 4.382530 11.412280 101 H 2.801349 13.870579 10.846705 102 H 1.859383 13.996186 9.320576 103 H 3.547840 14.598156 9.381264 104 H 2.153323 10.865977 4.572142 105 H 2.106229 11.852459 3.068956 106 H 1.305249 12.445950 4.566075 107 H 7.432975 11.816709 0.855907 108 H 8.936323 10.918980 1.255374 109 H 8.403056 12.266631 2.303219 110 H 8.475509 9.914105 12.688742 111 H 7.170387 9.314016 11.622609 112 H 6.760344 10.264649 13.090731 113 H 6.175230 14.482530 11.476738 114 H 4.915738 15.636510 10.928620 115 H 6.406080 16.250676 11.704404 116 H 11.757579 17.404171 9.072485 117 H 13.157638 16.934986 10.094819 118 H 11.756404 17.793852 10.826187 119 H 11.429757 17.083907 2.335194 120 H 12.396032 15.593921 2.618583 121 H 12.997881 17.185905 3.191907 122 H 4.820744 15.638021 3.968721 123 H 5.875208 16.879688 3.200810 124 H 6.039976 16.510674 4.954181 125 H 13.048629 11.343383 0.964658 126 H 11.462014 10.538090 1.195571 127 H 12.791067 10.229646 2.353355 128 H 15.565137 15.985944 3.185390 129 H 16.464626 16.384895 4.689919 130 H 14.669304 16.430487 4.681474 131 H 17.515681 15.068822 9.475669 132 H 17.217459 13.299601 9.438331 133 H 16.942134 14.226877 10.955415 134 H 10.697126 11.246956 12.741843 135 H 10.765051 12.661830 11.650415 136 H 11.823986 12.598545 13.101155 137 H 17.456967 11.553950 10.870316 138 H 17.274605 9.969723 11.682344 139 H 15.847260 11.047027 11.479457 140 H 15.553615 4.791080 9.105924 141 H 14.443477 3.770104 10.085906 142 H 15.863105 4.559433 10.863168 143 H 14.509432 3.919201 3.123991 144 H 15.483690 5.196712 2.340656 145 H 13.704387 5.401256 2.516753 146 H 17.462250 11.752797 4.036134 147 H 18.052710 10.198782 3.342789 148 H 17.579828 10.292389 5.075552 149 H 9.698008 6.835164 0.862943 150 H 9.698854 8.579353 1.292358 151 H 8.833434 7.404699 2.328654 152 H 12.418949 2.209621 3.117164 153 H 12.286134 1.218088 4.606948 154 H 13.235485 2.740721 4.632156 155 H 10.159771 1.860949 10.878731 156 H 10.614977 0.951079 9.399548 157 H 9.221614 2.081093 9.358567 158 H 11.920820 7.992360 11.639122 159 H 11.366204 7.078545 13.082801 160 H 10.741825 8.731610 12.760819 ---------------------------------------------------------------------- Energy is -20.833066600 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.285 4.544 Dihedral: 7 39 9 40 -6.031 -5.496 Dihedral: 40 9 31 10 5.933 5.258 Dihedral: 10 31 23 28 -5.804 -5.341 Dihedral: 28 23 12 14 5.503 4.829 Dihedral: 14 12 6 13 -5.856 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 235 -18979.0154766 -0.0000515 0.000721 0.014083 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.622632Ha -20.4402222Ha 1.44E-02 219.9m 1 Ef -18978.615888Ha -20.4334784Ha 1.12E-02 219.9m 2 Ef -18978.623486Ha -20.4410763Ha 2.49E-03 220.0m 3 Ef -18978.622775Ha -20.4403648Ha 1.22E-03 220.0m 4 Ef -18978.622664Ha -20.4402542Ha 8.30E-04 220.1m 5 Ef -18978.622627Ha -20.4402168Ha 5.75E-04 220.1m 6 Ef -18978.622624Ha -20.4402144Ha 9.06E-05 220.2m 7 Ef -18978.622645Ha -20.4402350Ha 3.75E-05 220.2m 8 Ef -18978.622649Ha -20.4402388Ha 1.85E-05 220.3m 9 Ef -18978.622650Ha -20.4402401Ha 1.04E-05 220.3m 10 Ef -18978.622651Ha -20.4402413Ha 5.21E-06 220.4m 11 Ef -18978.622652Ha -20.4402422Ha 2.42E-06 220.4m 12 Ef -18978.622653Ha -20.4402428Ha 1.04E-06 220.5m 13 Ef -18978.622653Ha -20.4402429Ha 6.20E-07 220.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16901Ha -4.599eV Energy of Lowest Unoccupied Molecular Orbital: -0.11570Ha -3.148eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.714702 21.106320 17.650934 -0.000066 0.000091 -0.000058 df S 14.377092 22.150800 21.480846 -0.000114 -0.000123 0.000372 df Au 15.838299 18.589624 8.771357 -0.000135 -0.000199 0.000175 df S 13.392760 19.293702 4.944470 -0.000022 0.000215 -0.000029 df Au 18.032903 24.282586 13.243603 0.000120 -0.000003 0.000211 df Au 21.890081 26.616492 16.138014 0.001245 0.003466 0.000211 df Au 13.696223 25.324204 10.310491 -0.001858 0.002807 -0.000343 df Au 14.639227 15.418356 13.213257 0.000075 -0.000126 -0.000052 df Au 10.699868 17.625335 16.060639 -0.003549 -0.000748 0.000269 df Au 16.019828 11.139798 10.327542 -0.001329 -0.003193 -0.000109 df Au 23.327373 22.503558 13.248696 -0.000091 0.000030 -0.000279 df Au 27.350379 20.304343 15.720966 -0.003290 -0.000829 0.000390 df Au 22.002259 26.906724 10.810742 -0.000910 -0.003336 -0.000180 df Au 27.064161 20.222731 10.391862 0.004049 0.000108 -0.000119 df Au 13.539459 20.937056 13.164155 -0.000189 0.000057 -0.000575 df S 8.405195 15.882299 19.570587 0.000388 0.000015 0.000068 df S 29.580448 19.385505 6.709796 -0.000305 -0.000154 0.000071 df Au 24.018274 16.924348 13.284515 0.000106 -0.000051 0.000461 df Au 21.864505 19.611288 17.677865 0.000189 0.000214 0.000100 df S 23.952796 21.044397 21.508527 -0.000073 -0.000003 -0.000069 df Au 20.224067 21.656600 8.790676 -0.000024 0.000079 0.000125 df S 22.134125 23.474618 5.027627 -0.000070 -0.000111 0.000196 df Au 24.106613 12.423438 16.149169 0.002161 -0.002476 0.000140 df S 21.260160 30.977635 8.787475 -0.000013 0.000052 -0.000282 df S 21.400306 29.190897 19.833030 -0.000004 0.000111 -0.000246 df Au 19.824542 13.223074 13.246689 0.000017 0.000185 0.000121 df S 26.516243 11.506199 19.894156 -0.000140 0.000084 0.000009 df Au 24.315172 12.195638 10.810665 -0.002272 0.002304 -0.000151 df S 28.200621 10.879815 8.738043 -0.000233 -0.000330 -0.000490 df S 31.154386 18.734688 17.754200 0.000002 0.000259 -0.000100 df Au 15.879635 10.832491 15.658930 0.001620 0.002614 0.000049 df S 12.588757 8.318296 17.642037 -0.000032 0.000254 -0.000005 df S 13.933094 9.427796 6.683326 0.000180 0.000469 0.000125 df S 13.242919 27.922404 6.614288 0.000353 -0.000125 0.000018 df Au 17.991426 15.909526 17.668867 0.000354 0.000063 -0.000129 df S 18.229855 13.400577 21.523762 0.000379 0.000209 0.000251 df Au 20.698300 16.322061 8.792133 0.000032 -0.000511 -0.000051 df S 21.301900 13.868779 4.954658 -0.000190 -0.000133 0.000144 df Au 13.415829 25.508166 15.654220 0.001897 -0.002516 0.000236 df Au 10.425807 17.562499 10.723332 0.003442 0.001048 -0.000188 df S 7.265507 14.890259 8.725303 -0.000307 -0.000036 -0.000160 df S 12.811966 29.565697 17.749425 -0.000164 -0.000279 0.000102 df Au 10.532513 12.126174 18.580348 -0.000059 -0.000105 0.000205 df Au 10.618901 12.162033 7.751724 -0.000086 -0.000198 -0.000004 df Au 17.129823 29.379878 18.709822 -0.000070 0.000127 0.000176 df Au 17.264370 29.405232 7.718345 -0.000172 -0.000008 -0.000322 df Au 28.796764 15.132828 18.782655 0.000009 0.000035 0.000079 df Au 28.879635 15.148442 7.777225 -0.000022 0.000268 -0.000124 df Au 20.792363 9.996139 7.095008 -0.000000 0.000308 -0.000046 df S 20.439188 5.900444 8.832367 -0.000218 0.000139 -0.000427 df Au 20.897916 6.431689 13.214279 0.000081 -0.000115 -0.000056 df Au 19.892378 9.860806 19.390759 -0.000022 0.000249 0.000014 df S 21.515844 6.112330 17.598132 0.000173 0.000061 0.000373 df Au 25.729055 24.991143 7.178697 0.000247 0.000133 0.000301 df S 29.408256 26.747804 8.982715 -0.000025 0.000243 -0.000083 df Au 28.670497 26.906531 13.352278 -0.000262 0.000035 -0.000003 df Au 26.194704 24.293143 19.446595 0.000301 0.000132 0.000396 df S 28.635359 27.611005 17.733393 0.000001 0.000244 -0.000157 df Au 10.315784 21.729836 7.049507 0.000017 0.000102 0.000072 df S 6.974371 24.126309 8.775773 -0.000234 -0.000121 0.000177 df Au 7.144302 23.407988 13.149743 0.000160 0.000083 -0.000027 df Au 10.499930 22.480219 19.310511 0.000006 0.000025 0.000126 df S 6.446426 22.972034 17.506871 -0.000377 0.000372 -0.000163 df Au 18.890963 18.866225 13.220527 -0.000392 0.000024 0.000036 df C 6.285510 16.109415 5.616252 0.000065 -0.000135 0.000274 df C 12.949279 6.233019 7.638313 -0.000173 -0.000512 0.000160 df C 5.165078 15.494945 18.365141 -0.000470 -0.000173 -0.000233 df C 13.561278 7.128224 20.765651 0.000125 -0.000077 0.000091 df C 5.399050 26.146454 18.424046 0.000177 -0.001048 -0.000154 df C 4.074543 22.447425 7.871925 0.000094 0.000358 -0.000032 df C 15.238684 21.619090 3.155320 -0.000209 -0.000193 0.000179 df C 14.139278 19.149867 23.199523 -0.000036 -0.000122 0.000010 df C 11.333432 29.241592 20.881659 -0.000019 -0.000002 -0.000236 df C 22.811477 32.254927 19.015241 -0.000340 -0.000352 0.000056 df C 22.870714 31.306611 5.719126 0.000036 0.000229 0.000213 df C 10.990333 30.415619 7.504004 0.000061 0.000135 0.000029 df C 23.295053 20.749182 3.224958 0.000056 -0.000068 0.000053 df C 29.388611 30.099249 8.090644 0.000176 -0.000530 -0.000019 df C 31.916970 26.930864 18.630209 -0.000241 0.000263 0.000006 df C 21.456562 22.696625 23.253847 0.000516 -0.000360 -0.000363 df C 31.713776 20.220202 20.848525 -0.000018 -0.000100 -0.000126 df C 28.518528 8.795514 19.058080 -0.000123 0.000462 0.000156 df C 27.613376 9.453627 5.621749 0.000053 0.000039 -0.000130 df C 32.824545 20.147796 7.691897 -0.000177 0.000004 0.000126 df C 18.344184 14.278432 3.190798 0.000399 0.000008 0.000064 df C 23.359328 4.233955 7.960992 0.000300 -0.000405 -0.000126 df C 19.298089 3.590739 18.486475 0.000405 0.000258 -0.000097 df C 20.928675 14.724891 23.248785 0.000118 0.000055 0.000016 df H 5.920055 14.496998 4.365448 -0.000032 -0.000126 -0.000373 df H 7.735770 17.337181 4.791557 0.000230 0.000217 -0.000128 df H 4.529753 17.178126 5.890410 -0.000296 0.000105 -0.000070 df H 12.041318 6.246955 9.496015 0.000034 0.000065 -0.000319 df H 14.657360 5.060203 7.688757 -0.000146 0.000226 0.000013 df H 11.635709 5.523474 6.200087 0.000245 0.000058 -0.000085 df H 4.139293 14.276519 19.692741 0.000058 0.000026 0.000087 df H 5.158244 14.661152 16.472997 -0.000029 0.000112 0.000321 df H 4.306464 17.380072 18.318410 0.000228 -0.000270 -0.000020 df H 14.226513 5.182136 20.513977 -0.000284 0.000049 0.000145 df H 11.906248 7.134158 22.013668 -0.000014 0.000148 0.000076 df H 15.072495 8.290154 21.573618 0.000098 0.000017 -0.000177 df H 5.293388 26.216283 20.493858 0.000112 0.000126 0.000169 df H 3.516514 26.451802 17.608577 -0.000006 0.000094 -0.000100 df H 6.706571 27.589288 17.724140 0.000029 0.000258 -0.000020 df H 4.068777 20.528116 8.641623 -0.000043 0.000031 -0.000189 df H 3.978955 22.393964 5.801865 -0.000009 -0.000154 -0.000020 df H 2.465950 23.512772 8.630612 0.000124 -0.000315 0.000244 df H 14.046635 22.327331 1.613504 -0.000434 -0.000228 0.000013 df H 16.888988 20.636717 2.374855 0.000056 -0.000155 -0.000062 df H 15.873070 23.184051 4.349768 0.000184 -0.000017 0.000086 df H 16.013393 18.734534 23.980245 -0.000191 0.000185 -0.000166 df H 13.548231 17.601410 21.964690 0.000030 0.000331 0.000276 df H 12.772437 19.396839 24.737727 0.000167 0.000037 -0.000287 df H 11.681560 27.367815 21.690406 0.000141 -0.000061 -0.000127 df H 9.296175 29.545414 20.660937 0.000215 0.000141 0.000312 df H 12.114789 30.709571 22.119239 0.000008 -0.000003 0.000056 df H 22.223819 32.885139 17.135119 0.000150 0.000034 0.000450 df H 24.868143 32.004237 19.071240 -0.000395 -0.000038 0.000061 df H 22.219666 33.631276 20.448355 0.000234 -0.000075 -0.000075 df H 21.590647 32.278533 4.410192 -0.000363 -0.000039 -0.000093 df H 23.416510 29.463771 4.946499 0.000106 0.000083 -0.000225 df H 24.558273 32.471837 6.023511 0.000048 0.000136 -0.000275 df H 9.105903 29.554146 7.508956 0.000265 0.000076 0.000205 df H 11.097925 31.903279 6.062648 0.000137 -0.000059 -0.000283 df H 11.411754 31.196338 9.373226 -0.000330 0.000059 -0.000145 df H 24.665591 21.432820 1.826877 0.000009 0.000257 0.000005 df H 21.664513 19.913789 2.255946 0.000351 0.000407 -0.000097 df H 24.170422 19.330267 4.449051 -0.000266 -0.000133 -0.000117 df H 29.408956 30.214021 6.020808 -0.000035 0.000094 -0.000067 df H 31.107850 30.965018 8.863729 0.000159 0.000007 0.000077 df H 27.716774 31.051167 8.849805 -0.000114 0.000119 0.000119 df H 33.102186 28.470914 17.906783 0.000110 -0.000166 -0.000030 df H 32.537993 25.127565 17.829671 -0.000050 -0.000212 0.000024 df H 32.018010 26.875982 20.699993 0.000053 -0.000032 0.000012 df H 20.216087 21.254391 24.081124 -0.000189 -0.000289 0.000095 df H 20.346596 23.929511 22.018139 -0.000140 0.000071 -0.000294 df H 22.347086 23.808495 24.760455 0.000142 0.000033 0.000187 df H 32.979032 21.831645 20.549521 -0.000081 -0.000264 -0.000003 df H 32.643245 18.834219 22.079152 0.000116 0.000157 0.000336 df H 29.941142 20.864256 21.700575 -0.000029 -0.000033 -0.000343 df H 29.394074 9.051932 17.200125 0.000113 0.000230 -0.000216 df H 27.295902 7.119700 19.049259 -0.000261 -0.000129 0.000227 df H 29.978241 8.610228 20.520184 0.000232 0.000014 0.000439 df H 27.412593 7.411227 5.897348 0.000134 0.000356 -0.000055 df H 29.261663 9.824308 4.421066 -0.000037 -0.000069 -0.000043 df H 25.899073 10.216547 4.749349 -0.000096 -0.000119 0.000222 df H 33.001915 22.213299 7.634800 -0.000117 0.000038 0.000037 df H 34.118964 19.277158 6.326802 -0.000365 -0.000127 -0.000018 df H 33.222373 19.454916 9.599789 0.000123 0.000135 -0.000062 df H 18.329515 12.915597 1.628686 -0.000179 -0.000050 -0.000164 df H 18.325313 16.211614 2.441484 -0.000104 0.000256 -0.000117 df H 16.691319 13.987459 4.397772 0.000107 -0.000190 -0.000057 df H 23.476106 4.179627 5.892431 0.000177 -0.000095 0.000192 df H 23.224143 2.304317 8.705332 0.000121 0.000147 -0.000233 df H 25.014548 5.183374 8.757334 -0.000109 0.000013 -0.000018 df H 19.195382 3.518929 20.555930 -0.000240 -0.000207 0.000037 df H 20.054922 1.800150 17.761320 -0.000148 -0.000260 0.000083 df H 17.421329 3.935983 17.684708 -0.000321 -0.000274 -0.000026 df H 22.527558 15.103051 21.995218 -0.000261 0.000152 0.000197 df H 21.479684 13.375854 24.721556 -0.000367 0.000128 -0.000300 df H 20.301898 16.499290 24.117031 0.000177 -0.000263 0.000006 df binding energy -20.8331074Ha -566.89794eV -13073.233kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8738345Ha Electrostatic = -0.2170073Ha Exchange-correlation = 7.3446766Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3928645Ha ===================== Total DFT-D energy = -18979.0155175Ha Total Energy Binding E Time Iter Ef -18979.015517Ha -20.8331074Ha 220.7m 15 Df binding energy extrapolated to T=0K -20.8331074 Ha -566.89794 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 236 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.845039 11.168984 9.340472 2 S 7.608030 11.721699 11.367174 3 Au 8.381267 9.837205 4.641602 4 S 7.087143 10.209787 2.616501 5 Au 9.542601 12.849791 7.008213 6 Au 11.583732 14.084841 8.539869 7 Au 7.247729 13.400992 5.456077 8 Au 7.746745 8.159043 6.992155 9 Au 5.662126 9.326926 8.498924 10 Au 8.477328 5.894927 5.465100 11 Au 12.344314 11.908370 7.010908 12 Au 14.473197 10.744595 8.319177 13 Au 11.643094 14.238425 5.720798 14 Au 14.321737 10.701408 5.499137 15 Au 7.164773 11.079413 6.966171 16 S 4.447837 8.404551 10.356309 17 S 15.653299 10.258368 3.550671 18 Au 12.709923 8.955979 7.029863 19 Au 11.570198 10.377847 9.354723 20 S 12.675274 11.136215 11.381822 21 Au 10.702115 11.460179 4.651826 22 S 11.712874 12.422233 2.660506 23 Au 12.756670 6.574200 8.545772 24 S 11.250392 16.392659 4.650131 25 S 11.324554 15.447157 10.495187 26 Au 10.490696 6.997349 7.009846 27 S 14.031791 6.088818 10.527534 28 Au 12.867035 6.453654 5.720757 29 S 14.923126 5.757350 4.623973 30 S 16.486191 9.913970 9.395118 31 Au 8.403141 5.732307 8.286349 32 S 6.661684 4.401853 9.335764 33 S 7.373076 4.988975 3.536664 34 S 7.007851 14.775900 3.500130 35 Au 9.520653 8.418959 9.349962 36 S 9.646824 7.091280 11.389885 37 Au 10.953068 8.637262 4.652597 38 S 11.272480 7.339042 2.621892 39 Au 7.099351 13.498340 8.283857 40 Au 5.517100 9.293674 5.674543 41 S 3.844741 7.879586 4.617231 42 S 6.779801 15.645493 9.392591 43 Au 5.573566 6.416895 9.832297 44 Au 5.619280 6.435870 4.102036 45 Au 9.064712 15.547162 9.900812 46 Au 9.135911 15.560578 4.084372 47 Au 15.238591 8.007948 9.939353 48 Au 15.282445 8.016210 4.115530 49 Au 11.002845 5.289729 3.754517 50 S 10.815953 3.122380 4.673887 51 Au 11.058701 3.403503 6.992695 52 Au 10.526593 5.218114 10.261148 53 S 11.385695 3.234506 9.312530 54 Au 13.615230 13.224743 3.798803 55 S 15.562179 14.154328 4.753448 56 Au 15.171774 14.238323 7.065721 57 Au 13.861640 12.855378 10.290695 58 S 15.153179 14.611115 9.384108 59 Au 5.458878 11.498934 3.730438 60 S 3.690678 12.767093 4.643939 61 Au 3.780602 12.386974 6.958544 62 Au 5.556323 11.896020 10.218682 63 S 3.411302 12.156277 9.264237 64 Au 9.996667 9.983576 6.996001 65 C 3.326149 8.524735 2.971993 66 C 6.852464 3.298371 4.042021 67 C 2.733241 8.199572 9.718414 68 C 7.176319 3.772094 10.988709 69 C 2.857054 13.836108 9.749585 70 C 2.156155 11.878665 4.165644 71 C 8.063964 11.440330 1.669724 72 C 7.482184 10.133673 12.276659 73 C 5.997394 15.473984 11.050098 74 C 12.071314 17.068572 10.062432 75 C 12.102661 16.566745 3.026431 76 C 5.815834 16.095253 3.970948 77 C 12.327211 10.979994 1.706574 78 C 15.551783 15.927837 4.281385 79 C 16.889733 14.251199 9.858682 80 C 11.354323 12.010537 12.305406 81 C 16.782208 10.700070 11.032564 82 C 15.091355 4.654385 10.085102 83 C 14.612369 5.002644 2.974901 84 C 17.370001 10.661755 4.070377 85 C 9.707324 7.555821 1.688498 86 C 12.361224 2.240513 4.212776 87 C 10.212109 1.900137 9.782621 88 C 11.074978 7.792077 12.302727 89 H 3.132758 7.671481 2.310096 90 H 4.093593 9.174441 2.535583 91 H 2.397042 9.090273 3.117071 92 H 6.371991 3.305746 5.025075 93 H 7.756341 2.677744 4.068715 94 H 6.157352 2.922897 3.280945 95 H 2.190419 7.554809 10.420950 96 H 2.729625 7.758348 8.717135 97 H 2.278883 9.197138 9.693685 98 H 7.528346 2.742268 10.855529 99 H 6.300515 3.775234 11.649132 100 H 7.976021 4.386960 11.416267 101 H 2.801140 13.873060 10.844883 102 H 1.860859 13.997691 9.318057 103 H 3.548965 14.599622 9.379211 104 H 2.153104 10.863011 4.572950 105 H 2.105572 11.850375 3.070215 106 H 1.304925 12.442423 4.567123 107 H 7.433159 11.815115 0.853829 108 H 8.937267 10.920481 1.256719 109 H 8.399667 12.268471 2.301798 110 H 8.473923 9.913889 12.689799 111 H 7.169415 9.314265 11.623213 112 H 6.758882 10.264365 13.090641 113 H 6.181615 14.482424 11.478069 114 H 4.919324 15.634760 10.933297 115 H 6.410870 16.250805 11.704997 116 H 11.760339 17.402066 9.067515 117 H 13.159655 16.935913 10.092065 118 H 11.758141 17.796905 10.820803 119 H 11.425278 17.081064 2.333773 120 H 12.391484 15.591556 2.617574 121 H 12.995678 17.183356 3.187505 122 H 4.818636 15.639381 3.973569 123 H 5.872769 16.882488 3.208215 124 H 6.038840 16.508391 4.960098 125 H 13.052469 11.341760 0.966742 126 H 11.464367 10.537923 1.193795 127 H 12.790436 10.229137 2.354336 128 H 15.562549 15.988571 3.186074 129 H 16.461565 16.385982 4.690483 130 H 14.667085 16.431570 4.683115 131 H 17.516923 15.066159 9.475861 132 H 17.218364 13.296935 9.435056 133 H 16.943201 14.222157 10.953965 134 H 10.697892 11.247339 12.743182 135 H 10.766955 12.662952 11.651498 136 H 11.825569 12.598913 13.102669 137 H 17.451752 11.552809 10.874338 138 H 17.274062 9.966640 11.683784 139 H 15.844170 11.040889 11.483450 140 H 15.554674 4.790076 9.101914 141 H 14.444369 3.767583 10.080434 142 H 15.863802 4.556336 10.858814 143 H 14.506119 3.921852 3.120742 144 H 15.484605 5.198800 2.339527 145 H 13.705199 5.406364 2.513247 146 H 17.463861 11.754772 4.040162 147 H 18.054978 10.201032 3.348000 148 H 17.580523 10.295098 5.079990 149 H 9.699562 6.834640 0.861864 150 H 9.697338 8.578817 1.291978 151 H 8.832666 7.401845 2.327201 152 H 12.423020 2.211764 3.118140 153 H 12.289687 1.219392 4.606663 154 H 13.237129 2.742924 4.634182 155 H 10.157759 1.862137 10.877730 156 H 10.612608 0.952598 9.398886 157 H 9.218971 2.082832 9.358344 158 H 11.921070 7.992190 11.639368 159 H 11.366559 7.078197 13.082084 160 H 10.743302 8.731048 12.762183 ---------------------------------------------------------------------- Energy is -20.833107422 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.278 4.544 Dihedral: 7 39 9 40 -6.042 -5.496 Dihedral: 40 9 31 10 5.943 5.258 Dihedral: 10 31 23 28 -5.775 -5.341 Dihedral: 28 23 12 14 5.507 4.829 Dihedral: 14 12 6 13 -5.851 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 236 -18979.0155175 -0.0000408 0.001048 0.014450 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.622710Ha -20.4403002Ha 1.44E-02 220.8m 1 Ef -18978.615955Ha -20.4335453Ha 1.12E-02 220.9m 2 Ef -18978.623546Ha -20.4411361Ha 2.49E-03 220.9m 3 Ef -18978.622844Ha -20.4404340Ha 1.22E-03 221.0m 4 Ef -18978.622734Ha -20.4403239Ha 8.32E-04 221.0m 5 Ef -18978.622697Ha -20.4402865Ha 5.78E-04 221.1m 6 Ef -18978.622694Ha -20.4402836Ha 9.07E-05 221.1m 7 Ef -18978.622714Ha -20.4403041Ha 3.75E-05 221.2m 8 Ef -18978.622718Ha -20.4403079Ha 1.85E-05 221.2m 9 Ef -18978.622719Ha -20.4403093Ha 1.04E-05 221.3m 10 Ef -18978.622721Ha -20.4403105Ha 5.02E-06 221.3m 11 Ef -18978.622721Ha -20.4403113Ha 2.37E-06 221.4m 12 Ef -18978.622722Ha -20.4403119Ha 1.02E-06 221.4m 13 Ef -18978.622722Ha -20.4403121Ha 6.08E-07 221.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16902Ha -4.599eV Energy of Lowest Unoccupied Molecular Orbital: -0.11569Ha -3.148eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.715711 21.106621 17.651153 -0.000103 0.000106 0.000006 df S 14.376819 22.149296 21.480124 -0.000134 -0.000007 0.000148 df Au 15.840901 18.589543 8.768832 -0.000074 -0.000233 -0.000002 df S 13.394454 19.293737 4.943581 0.000107 0.000224 -0.000000 df Au 18.032148 24.285344 13.240792 0.000145 0.000103 0.000112 df Au 21.889446 26.615803 16.140271 0.001255 0.003496 0.000238 df Au 13.694915 25.324742 10.309242 -0.001872 0.002906 -0.000399 df Au 14.638615 15.420522 13.212734 -0.000025 -0.000166 -0.000043 df Au 10.699731 17.627772 16.061376 -0.003500 -0.000692 0.000248 df Au 16.017961 11.142151 10.325449 -0.001429 -0.003210 -0.000308 df Au 23.325328 22.503888 13.248845 -0.000183 0.000075 -0.000309 df Au 27.348445 20.303475 15.722903 -0.003276 -0.000795 0.000473 df Au 22.002205 26.907465 10.811589 -0.000923 -0.003407 -0.000141 df Au 27.062306 20.224951 10.391172 0.004038 0.000120 -0.000188 df Au 13.540789 20.937305 13.164909 -0.000162 0.000201 -0.000370 df S 8.397664 15.883450 19.567403 0.000113 -0.000008 0.000066 df S 29.584391 19.389036 6.712538 -0.000274 0.000039 0.000013 df Au 24.019361 16.922581 13.282871 0.000044 -0.000201 0.000397 df Au 21.865419 19.610665 17.679418 0.000211 0.000188 0.000188 df S 23.951915 21.042586 21.510183 -0.000249 -0.000233 -0.000096 df Au 20.224086 21.657440 8.787436 -0.000065 0.000096 0.000035 df S 22.135066 23.474760 5.025018 0.000141 -0.000031 0.000372 df Au 24.105763 12.422056 16.147431 0.002022 -0.002445 -0.000095 df S 21.257435 30.978258 8.787291 -0.000165 0.000086 -0.000013 df S 21.401804 29.194229 19.833464 -0.000305 -0.000062 -0.000171 df Au 19.825112 13.224893 13.246597 0.000185 0.000251 0.000211 df S 26.518281 11.498854 19.892604 0.000015 -0.000238 0.000228 df Au 24.315179 12.195678 10.809321 -0.002267 0.002360 -0.000091 df S 28.201017 10.881512 8.736627 -0.000101 -0.000129 -0.000181 df S 31.152183 18.732256 17.757572 0.000033 0.000133 -0.000191 df Au 15.880114 10.835742 15.659536 0.001640 0.002640 0.000075 df S 12.589153 8.321842 17.644475 -0.000126 0.000306 -0.000119 df S 13.933016 9.420129 6.685169 0.000250 0.000187 0.000171 df S 13.238606 27.925732 6.615952 0.000342 -0.000032 0.000080 df Au 17.992846 15.910010 17.669086 0.000391 0.000080 -0.000119 df S 18.230218 13.402412 21.525714 0.000333 0.000243 0.000316 df Au 20.700042 16.321393 8.791615 0.000062 -0.000553 -0.000012 df S 21.300773 13.870499 4.952283 -0.000251 0.000064 -0.000041 df Au 13.414243 25.506405 15.653580 0.001881 -0.002699 0.000158 df Au 10.423754 17.561660 10.723434 0.003310 0.000970 -0.000250 df S 7.267083 14.888344 8.722002 -0.000278 -0.000098 -0.000151 df S 12.812953 29.566232 17.749298 -0.000271 -0.000125 -0.000125 df Au 10.529862 12.128375 18.578802 0.000049 -0.000210 0.000185 df Au 10.620053 12.159846 7.751597 -0.000242 -0.000021 0.000016 df Au 17.133195 29.380872 18.708250 0.000218 0.000069 0.000283 df Au 17.261371 29.405618 7.719676 -0.000143 -0.000052 -0.000355 df Au 28.797989 15.128659 18.783620 0.000155 0.000222 0.000074 df Au 28.881531 15.149613 7.778487 -0.000088 -0.000014 -0.000082 df Au 20.792300 9.995856 7.092321 -0.000070 0.000193 -0.000031 df S 20.442275 5.899972 8.830094 -0.000059 0.000034 -0.000527 df Au 20.896339 6.434997 13.212715 0.000080 -0.000070 -0.000025 df Au 19.891894 9.861645 19.392107 0.000029 0.000146 0.000000 df S 21.512597 6.113838 17.596917 0.000065 -0.000051 0.000418 df Au 25.726403 24.993501 7.175104 0.000009 0.000092 0.000122 df S 29.405458 26.749746 8.981067 0.000009 0.000047 -0.000047 df Au 28.670399 26.905527 13.351809 -0.000261 0.000043 0.000148 df Au 26.194951 24.291916 19.446044 0.000325 0.000177 0.000349 df S 28.638269 27.608616 17.731949 -0.000009 0.000319 -0.000336 df Au 10.315417 21.728085 7.048589 -0.000048 0.000123 0.000099 df S 6.973957 24.123477 8.775089 -0.000011 0.000024 0.000081 df Au 7.145742 23.405572 13.149818 0.000174 0.000073 -0.000079 df Au 10.499560 22.480971 19.311906 -0.000010 0.000039 0.000131 df S 6.446943 22.973001 17.508576 -0.000272 0.000164 0.000008 df Au 18.894825 18.868007 13.219965 -0.000193 0.000053 0.000048 df C 6.291213 16.105262 5.610524 0.000003 -0.000109 0.000188 df C 12.948012 6.229700 7.648681 -0.000134 -0.000278 0.000085 df C 5.160754 15.497168 18.356763 -0.000304 -0.000150 -0.000106 df C 13.559393 7.134693 20.770931 -0.000008 -0.000107 0.000200 df C 5.400614 26.150289 18.421157 0.000141 -0.000842 -0.000090 df C 4.073500 22.441494 7.873834 -0.000085 0.000202 -0.000072 df C 15.238148 21.619850 3.153736 -0.000207 -0.000246 0.000171 df C 14.137569 19.148166 23.201261 -0.000018 -0.000417 0.000202 df C 11.340711 29.241272 20.886248 -0.000055 0.000086 0.000097 df C 22.815505 32.257457 19.008246 -0.000200 -0.000052 0.000064 df C 22.864397 31.303808 5.714417 0.000088 0.000357 -0.000133 df C 10.987534 30.416366 7.513633 0.000190 -0.000002 -0.000045 df C 23.297068 20.748194 3.224571 0.000024 0.000092 -0.000019 df C 29.384126 30.103186 8.091547 0.000173 -0.000189 -0.000133 df C 31.920250 26.924578 18.627837 0.000003 0.000196 0.000085 df C 21.458032 22.697439 23.256664 0.000502 -0.000385 -0.000377 df C 31.709104 20.214426 20.854772 -0.000028 -0.000181 -0.000026 df C 28.519577 8.791168 19.049830 -0.000186 0.000486 0.000091 df C 27.612532 9.458585 5.616894 0.000058 0.000017 -0.000123 df C 32.826951 20.151606 7.699566 -0.000143 -0.000007 0.000075 df C 18.342914 14.277139 3.189525 0.000417 0.000003 0.000154 df C 23.364185 4.237059 7.962432 0.000016 -0.000322 -0.000046 df C 19.294355 3.594162 18.484351 0.000637 0.000486 -0.000238 df C 20.930367 14.725535 23.249862 0.000212 0.000191 0.000060 df H 5.928349 14.491069 4.361621 0.000068 -0.000118 -0.000326 df H 7.742907 17.331300 4.786272 0.000180 0.000161 -0.000124 df H 4.535859 17.175118 5.881727 -0.000246 0.000115 -0.000039 df H 12.042295 6.247077 9.507589 0.000005 0.000031 -0.000296 df H 14.654916 5.054832 7.699075 -0.000117 0.000189 0.000002 df H 11.631736 5.517435 6.214175 0.000236 0.000052 -0.000057 df H 4.132530 14.277777 19.681421 0.000076 0.000053 0.000060 df H 5.156625 14.664473 16.463996 -0.000016 0.000096 0.000302 df H 4.301175 17.382029 18.309717 0.000173 -0.000240 -0.000023 df H 14.228611 5.189592 20.521323 -0.000201 0.000018 0.000142 df H 11.902524 7.139824 22.016318 0.000019 0.000199 0.000061 df H 15.068144 8.298416 21.581387 0.000164 -0.000023 -0.000104 df H 5.293152 26.220788 20.490508 0.000073 0.000048 0.000049 df H 3.518660 26.455677 17.604783 0.000038 0.000116 -0.000043 df H 6.708985 27.591900 17.720314 -0.000008 0.000272 -0.000049 df H 4.068964 20.522247 8.643918 -0.000074 -0.000000 -0.000154 df H 3.977220 22.389588 5.804127 -0.000017 -0.000047 0.000106 df H 2.464572 23.506308 8.631990 0.000145 -0.000354 0.000140 df H 14.048288 22.325371 1.609214 -0.000319 -0.000166 0.000055 df H 16.891147 20.639622 2.376904 -0.000009 -0.000139 -0.000047 df H 15.867171 23.187614 4.346870 0.000069 -0.000056 0.000002 df H 16.011076 18.733372 23.982529 -0.000323 0.000225 -0.000207 df H 13.546782 17.600575 21.966001 0.000063 0.000474 0.000344 df H 12.770157 19.395722 24.738567 0.000215 -0.000012 -0.000319 df H 11.693243 27.367754 21.693431 0.000151 -0.000044 -0.000157 df H 9.302521 29.542101 20.669815 0.000209 0.000123 0.000300 df H 12.123907 30.709834 22.121345 -0.000008 -0.000094 -0.000012 df H 22.228781 32.880848 17.125169 0.000116 -0.000010 0.000309 df H 24.872305 32.005882 19.065997 -0.000276 -0.000050 0.000034 df H 22.221944 33.636529 20.438129 0.000178 -0.000111 0.000010 df H 21.581944 32.273316 4.406668 -0.000320 -0.000140 -0.000028 df H 23.408008 29.459443 4.944503 0.000098 0.000140 -0.000184 df H 24.553337 32.467809 6.014927 0.000054 0.000063 -0.000294 df H 9.102066 29.556616 7.518162 0.000169 0.000115 0.000190 df H 11.093321 31.908669 6.077098 0.000101 -0.000074 -0.000216 df H 11.411307 31.191904 9.384444 -0.000295 0.000060 -0.000157 df H 24.672348 21.429084 1.829934 0.000051 0.000190 0.000074 df H 21.667856 19.912571 2.252888 0.000271 0.000311 -0.000111 df H 24.169411 19.329027 4.450784 -0.000218 -0.000159 -0.000130 df H 29.404284 30.219206 6.022377 0.000029 0.000078 0.000126 df H 31.102752 30.968699 8.864160 -0.000084 -0.000067 -0.000041 df H 27.713196 31.053513 8.853245 0.000076 0.000059 0.000114 df H 33.105084 28.465714 17.906755 0.000027 -0.000181 0.000013 df H 32.539190 25.122232 17.823537 -0.000103 -0.000213 -0.000045 df H 32.020778 26.867685 20.697469 0.000028 0.000032 -0.000010 df H 20.217154 21.255657 24.084168 -0.000146 -0.000339 0.000099 df H 20.349307 23.931528 22.020998 -0.000094 0.000119 -0.000303 df H 22.349071 23.809406 24.763334 0.000122 0.000134 0.000273 df H 32.970227 21.829781 20.557906 -0.000057 -0.000177 -0.000008 df H 32.642143 18.827956 22.081964 0.000079 0.000151 0.000309 df H 29.935744 20.853280 21.709406 -0.000022 0.000000 -0.000284 df H 29.395394 9.050708 17.192817 0.000093 0.000203 -0.000102 df H 27.297601 7.115335 19.038444 -0.000201 -0.000019 0.000239 df H 29.979006 8.604132 20.511388 0.000106 0.000091 0.000357 df H 27.406608 7.415578 5.890258 0.000068 0.000066 -0.000013 df H 29.263140 9.828567 4.418154 0.000092 0.000047 -0.000175 df H 25.900794 10.226527 4.742093 -0.000281 -0.000050 0.000010 df H 33.004286 22.216882 7.642198 -0.000100 -0.000048 0.000038 df H 34.124058 19.281600 6.336967 -0.000387 -0.000059 0.000030 df H 33.222222 19.459857 9.608384 0.000134 0.000171 -0.000063 df H 18.331802 12.914915 1.626810 -0.000102 -0.000074 -0.000160 df H 18.322479 16.210557 2.440913 -0.000041 0.000249 -0.000108 df H 16.689497 13.983135 4.395257 0.000046 -0.000223 -0.000042 df H 23.484040 4.183175 5.893786 0.000195 -0.000105 0.000130 df H 23.231203 2.306490 8.705306 0.000161 0.000082 -0.000251 df H 25.018119 5.187768 8.760944 -0.000017 0.000062 0.000030 df H 19.191066 3.520869 20.554023 -0.000270 -0.000276 0.000102 df H 20.050788 1.802727 17.760368 -0.000093 -0.000316 0.000140 df H 17.416745 3.939680 17.683506 -0.000479 -0.000240 -0.000027 df H 22.528501 15.102778 21.995713 -0.000353 0.000082 0.000275 df H 21.481493 13.375654 24.721228 -0.000402 0.000226 -0.000404 df H 20.304745 16.499043 24.119752 0.000210 -0.000411 -0.000011 df binding energy -20.8331466Ha -566.89901eV -13073.258kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8726117Ha Electrostatic = -0.2171635Ha Exchange-correlation = 7.3435409Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3928346Ha ===================== Total DFT-D energy = -18979.0155567Ha Total Energy Binding E Time Iter Ef -18979.015557Ha -20.8331466Ha 221.7m 15 Df binding energy extrapolated to T=0K -20.8331466 Ha -566.89901 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 237 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.845573 11.169143 9.340588 2 S 7.607885 11.720903 11.366792 3 Au 8.382644 9.837163 4.640266 4 S 7.088040 10.209806 2.616031 5 Au 9.542202 12.851251 7.006725 6 Au 11.583396 14.084477 8.541063 7 Au 7.247037 13.401276 5.455416 8 Au 7.746421 8.160189 6.991877 9 Au 5.662054 9.328215 8.499314 10 Au 8.476340 5.896172 5.463993 11 Au 12.343232 11.908545 7.010987 12 Au 14.472174 10.744136 8.320202 13 Au 11.643065 14.238817 5.721246 14 Au 14.320756 10.702583 5.498771 15 Au 7.165477 11.079545 6.966570 16 S 4.443853 8.405160 10.354624 17 S 15.655385 10.260236 3.552122 18 Au 12.710498 8.955044 7.028992 19 Au 11.570681 10.377517 9.355545 20 S 12.674808 11.135257 11.382699 21 Au 10.702125 11.460624 4.650111 22 S 11.713372 12.422308 2.659125 23 Au 12.756220 6.573469 8.544852 24 S 11.248950 16.392988 4.650034 25 S 11.325347 15.448921 10.495417 26 Au 10.490997 6.998312 7.009797 27 S 14.032870 6.084932 10.526713 28 Au 12.867039 6.453675 5.720046 29 S 14.923336 5.758248 4.623224 30 S 16.485025 9.912683 9.396902 31 Au 8.403395 5.734028 8.286670 32 S 6.661893 4.403729 9.337054 33 S 7.373035 4.984917 3.537639 34 S 7.005569 14.777661 3.501011 35 Au 9.521404 8.419215 9.350077 36 S 9.647016 7.092251 11.390917 37 Au 10.953990 8.636909 4.652322 38 S 11.271884 7.339952 2.620635 39 Au 7.098512 13.497408 8.283518 40 Au 5.516013 9.293230 5.674597 41 S 3.845575 7.878572 4.615485 42 S 6.780323 15.645776 9.392524 43 Au 5.572163 6.418060 9.831479 44 Au 5.619890 6.434713 4.101969 45 Au 9.066496 15.547688 9.899979 46 Au 9.134324 15.560783 4.085077 47 Au 15.239239 8.005742 9.939863 48 Au 15.283448 8.016830 4.116198 49 Au 11.002811 5.289579 3.753095 50 S 10.817586 3.122131 4.672684 51 Au 11.057866 3.405254 6.991868 52 Au 10.526337 5.218558 10.261861 53 S 11.383976 3.235304 9.311888 54 Au 13.613826 13.225991 3.796901 55 S 15.560698 14.155356 4.752576 56 Au 15.171722 14.237792 7.065473 57 Au 13.861771 12.854728 10.290403 58 S 15.154719 14.609851 9.383343 59 Au 5.458683 11.498008 3.729953 60 S 3.690459 12.765594 4.643577 61 Au 3.781364 12.385695 6.958584 62 Au 5.556128 11.896417 10.219420 63 S 3.411575 12.156789 9.265139 64 Au 9.998711 9.984519 6.995704 65 C 3.329167 8.522538 2.968961 66 C 6.851793 3.296615 4.047508 67 C 2.730954 8.200748 9.713981 68 C 7.175322 3.775517 10.991504 69 C 2.857882 13.838137 9.748057 70 C 2.155603 11.875527 4.166653 71 C 8.063681 11.440732 1.668885 72 C 7.481279 10.132773 12.277578 73 C 6.001246 15.473815 11.052527 74 C 12.073445 17.069911 10.058730 75 C 12.099318 16.565262 3.023939 76 C 5.814353 16.095648 3.976043 77 C 12.328278 10.979472 1.706370 78 C 15.549410 15.929920 4.281863 79 C 16.891469 14.247873 9.857427 80 C 11.355101 12.010967 12.306896 81 C 16.779735 10.697014 11.035870 82 C 15.091910 4.652086 10.080736 83 C 14.611923 5.005267 2.972332 84 C 17.371274 10.663770 4.074435 85 C 9.706652 7.555136 1.687824 86 C 12.363794 2.242155 4.213537 87 C 10.210133 1.901949 9.781497 88 C 11.075873 7.792417 12.303297 89 H 3.137147 7.668343 2.308070 90 H 4.097370 9.171329 2.532786 91 H 2.400273 9.088681 3.112476 92 H 6.372508 3.305811 5.031199 93 H 7.755048 2.674902 4.074175 94 H 6.155250 2.919701 3.288400 95 H 2.186841 7.555474 10.414960 96 H 2.728768 7.760105 8.712372 97 H 2.276084 9.198174 9.689085 98 H 7.529457 2.746214 10.859417 99 H 6.298545 3.778232 11.650534 100 H 7.973718 4.391333 11.420378 101 H 2.801016 13.875443 10.843110 102 H 1.861995 13.999741 9.316050 103 H 3.550242 14.601005 9.377186 104 H 2.153203 10.859905 4.574165 105 H 2.104654 11.848060 3.071412 106 H 1.304195 12.439002 4.567852 107 H 7.434034 11.814078 0.851559 108 H 8.938410 10.922018 1.257804 109 H 8.396545 12.270357 2.300264 110 H 8.472696 9.913273 12.691008 111 H 7.168648 9.313823 11.623907 112 H 6.757676 10.263774 13.091086 113 H 6.187798 14.482392 11.479669 114 H 4.922682 15.633007 10.937995 115 H 6.415695 16.250944 11.706112 116 H 11.762965 17.399796 9.062249 117 H 13.161857 16.936783 10.089291 118 H 11.759346 17.799685 10.815392 119 H 11.420673 17.078304 2.331908 120 H 12.386984 15.589266 2.616518 121 H 12.993066 17.181225 3.182962 122 H 4.816606 15.640688 3.978440 123 H 5.870333 16.885341 3.215862 124 H 6.038604 16.506045 4.966034 125 H 13.056044 11.339783 0.968359 126 H 11.466135 10.537279 1.192177 127 H 12.789902 10.228480 2.355254 128 H 15.560077 15.991315 3.186905 129 H 16.458868 16.387930 4.690711 130 H 14.665192 16.432811 4.684935 131 H 17.518456 15.063407 9.475846 132 H 17.218998 13.294113 9.431810 133 H 16.944666 14.217767 10.952629 134 H 10.698457 11.248009 12.744793 135 H 10.768389 12.664019 11.653010 136 H 11.826619 12.599395 13.104192 137 H 17.447093 11.551823 10.878775 138 H 17.273478 9.963325 11.685272 139 H 15.841314 11.035081 11.488123 140 H 15.555372 4.789429 9.098047 141 H 14.445268 3.765273 10.074711 142 H 15.864207 4.553111 10.854159 143 H 14.502952 3.924155 3.116990 144 H 15.485387 5.201054 2.337986 145 H 13.706110 5.411645 2.509408 146 H 17.465116 11.756668 4.044077 147 H 18.057674 10.203383 3.353379 148 H 17.580443 10.297713 5.084538 149 H 9.700772 6.834279 0.860871 150 H 9.695838 8.578257 1.291676 151 H 8.831701 7.399556 2.325870 152 H 12.427219 2.213641 3.118857 153 H 12.293423 1.220542 4.606649 154 H 13.239019 2.745249 4.636092 155 H 10.155475 1.863164 10.876721 156 H 10.610420 0.953962 9.398382 157 H 9.216545 2.084789 9.357708 158 H 11.921569 7.992046 11.639630 159 H 11.367517 7.078091 13.081910 160 H 10.744808 8.730918 12.763623 ---------------------------------------------------------------------- Energy is -20.833146640 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.267 4.544 Dihedral: 7 39 9 40 -6.044 -5.496 Dihedral: 40 9 31 10 5.953 5.258 Dihedral: 10 31 23 28 -5.756 -5.341 Dihedral: 28 23 12 14 5.520 4.829 Dihedral: 14 12 6 13 -5.841 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 237 -18979.0155567 -0.0000392 0.000842 0.007516 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.622783Ha -20.4403731Ha 1.44E-02 221.8m 1 Ef -18978.616046Ha -20.4336355Ha 1.12E-02 221.8m 2 Ef -18978.623626Ha -20.4412162Ha 2.49E-03 221.9m 3 Ef -18978.622923Ha -20.4405126Ha 1.22E-03 221.9m 4 Ef -18978.622814Ha -20.4404040Ha 8.31E-04 222.0m 5 Ef -18978.622777Ha -20.4403673Ha 5.79E-04 222.0m 6 Ef -18978.622775Ha -20.4403651Ha 9.07E-05 222.1m 7 Ef -18978.622796Ha -20.4403858Ha 3.75E-05 222.1m 8 Ef -18978.622800Ha -20.4403896Ha 1.85E-05 222.2m 9 Ef -18978.622801Ha -20.4403910Ha 1.04E-05 222.2m 10 Ef -18978.622802Ha -20.4403923Ha 4.80E-06 222.3m 11 Ef -18978.622803Ha -20.4403931Ha 2.28E-06 222.3m 12 Ef -18978.622804Ha -20.4403937Ha 9.83E-07 222.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16905Ha -4.600eV Energy of Lowest Unoccupied Molecular Orbital: -0.11567Ha -3.148eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.716870 21.105977 17.651252 -0.000132 0.000087 0.000065 df S 14.376554 22.148713 21.478539 -0.000170 0.000082 -0.000072 df Au 15.843506 18.590778 8.766627 0.000012 -0.000251 -0.000174 df S 13.395859 19.293815 4.942906 0.000152 0.000173 0.000104 df Au 18.031144 24.287850 13.237788 0.000145 0.000209 0.000000 df Au 21.888551 26.615527 16.142638 0.001281 0.003522 0.000254 df Au 13.693103 25.325755 10.308447 -0.001899 0.003002 -0.000432 df Au 14.637982 15.423306 13.212410 -0.000140 -0.000205 -0.000028 df Au 10.699616 17.629935 16.062938 -0.003462 -0.000634 0.000226 df Au 16.015510 11.145587 10.322983 -0.001503 -0.003204 -0.000439 df Au 23.323499 22.504283 13.249600 -0.000214 0.000058 -0.000311 df Au 27.346388 20.302841 15.723469 -0.003348 -0.000741 0.000482 df Au 22.001586 26.908487 10.813045 -0.000966 -0.003442 -0.000104 df Au 27.059860 20.227530 10.390055 0.003969 0.000150 -0.000186 df Au 13.541681 20.937877 13.166642 -0.000151 0.000322 -0.000152 df S 8.394039 15.882252 19.565972 -0.000225 -0.000047 -0.000007 df S 29.586611 19.389928 6.714149 -0.000182 0.000212 -0.000012 df Au 24.020406 16.921349 13.280712 -0.000003 -0.000271 0.000317 df Au 21.865765 19.609780 17.681019 0.000179 0.000160 0.000224 df S 23.951799 21.040380 21.512226 -0.000286 -0.000421 -0.000153 df Au 20.224921 21.658059 8.784697 -0.000099 0.000042 -0.000030 df S 22.135065 23.476128 5.022324 0.000318 0.000028 0.000462 df Au 24.105193 12.421067 16.146563 0.001936 -0.002446 -0.000241 df S 21.256200 30.980365 8.790092 -0.000263 0.000114 0.000189 df S 21.401687 29.196504 19.834690 -0.000494 -0.000202 -0.000084 df Au 19.825474 13.226418 13.246113 0.000291 0.000287 0.000280 df S 26.520422 11.495175 19.891565 0.000111 -0.000403 0.000377 df Au 24.315179 12.195272 10.808874 -0.002263 0.002403 -0.000055 df S 28.202760 10.881847 8.739336 0.000051 0.000089 0.000130 df S 31.151746 18.730406 17.757775 0.000091 -0.000007 -0.000208 df Au 15.880171 10.839514 15.659324 0.001665 0.002713 0.000078 df S 12.590069 8.322270 17.643067 -0.000172 0.000265 -0.000167 df S 13.932262 9.416014 6.684905 0.000234 -0.000165 0.000225 df S 13.237393 27.927819 6.616350 0.000213 0.000088 0.000147 df Au 17.994013 15.909938 17.669391 0.000425 0.000103 -0.000090 df S 18.228568 13.402660 21.527001 0.000207 0.000226 0.000295 df Au 20.701140 16.321773 8.791134 0.000052 -0.000508 0.000069 df S 21.300968 13.872397 4.949980 -0.000204 0.000234 -0.000194 df Au 13.413329 25.505673 15.652589 0.001893 -0.002888 0.000065 df Au 10.421793 17.561192 10.725019 0.003203 0.000873 -0.000281 df S 7.267827 14.886576 8.722682 -0.000226 -0.000163 -0.000098 df S 12.813111 29.568862 17.746639 -0.000325 0.000050 -0.000290 df Au 10.528563 12.127950 18.576100 0.000112 -0.000256 0.000171 df Au 10.620461 12.159334 7.751787 -0.000363 0.000134 0.000027 df Au 17.134285 29.382363 18.706426 0.000350 0.000024 0.000340 df Au 17.260680 29.407145 7.721920 -0.000051 -0.000054 -0.000363 df Au 28.800603 15.125915 18.783730 0.000264 0.000328 0.000070 df Au 28.883186 15.148647 7.780480 -0.000153 -0.000302 -0.000046 df Au 20.792258 9.995965 7.089770 -0.000130 0.000064 -0.000031 df S 20.442972 5.900494 8.829077 0.000179 -0.000106 -0.000511 df Au 20.894802 6.438635 13.211314 0.000078 -0.000026 -0.000012 df Au 19.891544 9.862116 19.393014 0.000091 0.000055 0.000001 df S 21.511445 6.116039 17.594886 -0.000046 -0.000120 0.000340 df Au 25.724063 24.995076 7.171999 -0.000176 0.000044 -0.000027 df S 29.403996 26.748836 8.980054 0.000031 -0.000096 0.000009 df Au 28.670145 26.903488 13.351180 -0.000248 0.000036 0.000213 df Au 26.194407 24.289856 19.445076 0.000325 0.000201 0.000282 df S 28.638533 27.606485 17.730759 0.000046 0.000320 -0.000388 df Au 10.315595 21.726675 7.047921 -0.000080 0.000135 0.000108 df S 6.975040 24.122203 8.774993 0.000162 0.000110 -0.000023 df Au 7.146910 23.402569 13.150203 0.000174 0.000050 -0.000097 df Au 10.499125 22.481082 19.312471 -0.000056 0.000028 0.000118 df S 6.447448 22.971306 17.510009 -0.000060 -0.000095 0.000139 df Au 18.898997 18.869678 13.219437 0.000034 0.000077 0.000040 df C 6.292833 16.102344 5.609943 -0.000138 -0.000012 -0.000068 df C 12.946687 6.229244 7.652534 -0.000052 0.000136 -0.000044 df C 5.159193 15.498541 18.354821 0.000052 -0.000141 0.000103 df C 13.558585 7.136061 20.770696 -0.000143 -0.000073 0.000231 df C 5.398430 26.150786 18.419550 0.000014 -0.000319 0.000015 df C 4.072732 22.440932 7.874362 -0.000219 0.000011 -0.000078 df C 15.238025 21.620566 3.151504 -0.000139 -0.000200 0.000069 df C 14.136899 19.148460 23.203311 0.000019 -0.000432 0.000265 df C 11.343254 29.243136 20.886042 -0.000067 0.000148 0.000365 df C 22.817955 32.259568 19.005463 -0.000080 0.000208 0.000085 df C 22.861602 31.303153 5.714542 0.000085 0.000431 -0.000479 df C 10.986323 30.415606 7.517285 0.000337 -0.000109 -0.000109 df C 23.296865 20.748235 3.224089 -0.000006 0.000253 -0.000075 df C 29.383773 30.103726 8.091559 0.000153 0.000176 -0.000204 df C 31.921053 26.923424 18.626774 0.000223 0.000072 0.000113 df C 21.459531 22.697513 23.260730 0.000270 -0.000273 -0.000211 df C 31.708641 20.211884 20.855854 -0.000031 -0.000200 0.000087 df C 28.520680 8.788363 19.045746 -0.000141 0.000320 -0.000004 df C 27.613232 9.458738 5.617790 -0.000001 -0.000039 -0.000145 df C 32.828458 20.153167 7.702028 -0.000130 -0.000060 -0.000008 df C 18.342758 14.276577 3.187107 0.000268 0.000016 0.000091 df C 23.363775 4.238024 7.962641 -0.000256 -0.000149 0.000010 df C 19.295211 3.595789 18.484074 0.000591 0.000431 -0.000246 df C 20.929163 14.725607 23.251850 0.000165 0.000263 0.000059 df H 5.930886 14.487143 4.363018 0.000161 -0.000016 -0.000199 df H 7.745017 17.326896 4.785845 0.000037 0.000039 -0.000042 df H 4.538777 17.173033 5.880781 -0.000028 0.000024 -0.000021 df H 12.043648 6.246787 9.513033 -0.000053 -0.000028 -0.000239 df H 14.652321 5.051698 7.700634 -0.000038 0.000099 -0.000006 df H 11.626949 5.516091 6.221341 0.000194 0.000026 -0.000045 df H 4.129635 14.277912 19.677349 0.000065 0.000052 0.000042 df H 5.154276 14.667508 16.460967 -0.000036 0.000048 0.000228 df H 4.298858 17.383559 18.309350 0.000082 -0.000131 -0.000021 df H 14.232445 5.192422 20.521054 -0.000121 -0.000018 0.000118 df H 11.900189 7.138142 22.013943 0.000050 0.000242 0.000059 df H 15.064493 8.301185 21.584825 0.000221 -0.000069 -0.000031 df H 5.289949 26.220193 20.488301 0.000047 -0.000070 -0.000134 df H 3.516811 26.453769 17.602488 0.000121 0.000085 0.000036 df H 6.707146 27.590946 17.717747 -0.000067 0.000132 -0.000049 df H 4.067684 20.521619 8.644323 -0.000060 -0.000016 -0.000109 df H 3.976821 22.391588 5.804786 -0.000013 0.000076 0.000174 df H 2.464304 23.507165 8.631662 0.000116 -0.000329 0.000061 df H 14.050147 22.324965 1.605466 -0.000140 -0.000114 0.000142 df H 16.892137 20.641394 2.376830 -0.000131 -0.000094 -0.000024 df H 15.863542 23.189992 4.343576 -0.000053 -0.000129 -0.000111 df H 16.010180 18.734476 23.985941 -0.000294 0.000195 -0.000159 df H 13.546883 17.599874 21.968490 0.000039 0.000420 0.000279 df H 12.768745 19.396390 24.740375 0.000151 -0.000054 -0.000194 df H 11.698940 27.370100 21.692698 0.000141 -0.000022 -0.000179 df H 9.304397 29.540599 20.670818 0.000198 0.000096 0.000284 df H 12.126092 30.712691 22.119659 -0.000013 -0.000171 -0.000072 df H 22.232568 32.878403 17.119955 0.000066 -0.000031 0.000136 df H 24.874992 32.007078 19.065406 -0.000115 -0.000082 0.000014 df H 22.221860 33.639698 20.433503 0.000100 -0.000134 0.000113 df H 21.579321 32.272802 4.407584 -0.000224 -0.000235 0.000071 df H 23.402457 29.457541 4.946564 0.000084 0.000218 -0.000116 df H 24.552255 32.464648 6.013807 0.000017 -0.000006 -0.000286 df H 9.100294 29.556474 7.519425 0.000077 0.000112 0.000128 df H 11.091606 31.911281 6.084614 0.000069 -0.000127 -0.000108 df H 11.410455 31.187702 9.389338 -0.000225 0.000060 -0.000202 df H 24.674252 21.426293 1.830543 0.000067 0.000099 0.000195 df H 21.667951 19.910906 2.252654 0.000178 0.000225 -0.000141 df H 24.169281 19.330216 4.451698 -0.000149 -0.000146 -0.000158 df H 29.404268 30.219509 6.022836 0.000084 0.000037 0.000265 df H 31.102306 30.968157 8.863892 -0.000265 -0.000139 -0.000137 df H 27.713685 31.053076 8.854728 0.000242 -0.000053 0.000107 df H 33.103782 28.466985 17.907715 -0.000037 -0.000160 0.000033 df H 32.539986 25.122645 17.819602 -0.000201 -0.000146 -0.000094 df H 32.020004 26.865401 20.696347 -0.000035 0.000099 -0.000020 df H 20.219648 21.255980 24.088849 0.000003 -0.000267 0.000032 df H 20.351762 23.931548 22.024997 0.000045 0.000053 -0.000219 df H 22.351426 23.809799 24.766288 0.000036 0.000123 0.000217 df H 32.966552 21.829815 20.559045 -0.000055 -0.000141 -0.000007 df H 32.644926 18.825496 22.080197 0.000012 0.000178 0.000234 df H 29.935439 20.847059 21.713366 0.000032 0.000002 -0.000250 df H 29.397203 9.049058 17.190034 0.000014 0.000148 0.000130 df H 27.298909 7.113390 19.032770 -0.000045 0.000211 0.000238 df H 29.978976 8.600751 20.507302 -0.000084 0.000171 0.000196 df H 27.402859 7.415695 5.891126 0.000025 -0.000120 0.000004 df H 29.265618 9.826740 4.420206 0.000162 0.000131 -0.000280 df H 25.904050 10.230270 4.740143 -0.000369 -0.000015 -0.000159 df H 33.005822 22.218323 7.643683 -0.000073 -0.000091 0.000025 df H 34.126817 19.283608 6.340671 -0.000403 0.000020 0.000080 df H 33.223022 19.462750 9.611453 0.000126 0.000188 -0.000067 df H 18.334610 12.913886 1.625140 -0.000016 -0.000026 -0.000094 df H 18.322687 16.209277 2.437838 0.000016 0.000119 -0.000040 df H 16.688781 13.982394 4.391933 0.000040 -0.000205 -0.000062 df H 23.485315 4.184854 5.893602 0.000201 -0.000104 -0.000027 df H 23.230545 2.306637 8.704689 0.000161 -0.000058 -0.000192 df H 25.017650 5.188033 8.763040 0.000047 0.000123 0.000101 df H 19.193186 3.522820 20.553754 -0.000253 -0.000295 0.000082 df H 20.053636 1.805178 17.760697 -0.000026 -0.000242 0.000192 df H 17.417440 3.941370 17.683942 -0.000440 -0.000146 -0.000012 df H 22.527746 15.101789 21.997541 -0.000269 0.000055 0.000221 df H 21.480444 13.375528 24.723315 -0.000349 0.000200 -0.000347 df H 20.304051 16.499146 24.122382 0.000197 -0.000378 0.000051 df binding energy -20.8331800Ha -566.89991eV -13073.279kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8609271Ha Electrostatic = -0.2282773Ha Exchange-correlation = 7.3428885Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3927863Ha ===================== Total DFT-D energy = -18979.0155901Ha Total Energy Binding E Time Iter Ef -18979.015590Ha -20.8331800Ha 222.6m 14 Df binding energy extrapolated to T=0K -20.8331800 Ha -566.89991 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 238 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.846187 11.168802 9.340640 2 S 7.607745 11.720594 11.365953 3 Au 8.384022 9.837816 4.639099 4 S 7.088783 10.209847 2.615673 5 Au 9.541670 12.852577 7.005136 6 Au 11.582922 14.084330 8.542316 7 Au 7.246078 13.401812 5.454995 8 Au 7.746086 8.161662 6.991706 9 Au 5.661993 9.329360 8.500141 10 Au 8.475043 5.897991 5.462687 11 Au 12.342264 11.908754 7.011386 12 Au 14.471085 10.743801 8.320502 13 Au 11.642738 14.239358 5.722017 14 Au 14.319461 10.703948 5.498180 15 Au 7.165949 11.079847 6.967487 16 S 4.441934 8.404526 10.353866 17 S 15.656560 10.260708 3.552975 18 Au 12.711052 8.954392 7.027850 19 Au 11.570864 10.377048 9.356392 20 S 12.674746 11.134090 11.383780 21 Au 10.702567 11.460951 4.648662 22 S 11.713372 12.423032 2.657699 23 Au 12.755919 6.572946 8.544393 24 S 11.248297 16.394103 4.651516 25 S 11.325285 15.450125 10.496066 26 Au 10.491189 6.999119 7.009541 27 S 14.034003 6.082984 10.526163 28 Au 12.867039 6.453460 5.719810 29 S 14.924258 5.758425 4.624657 30 S 16.484794 9.911704 9.397010 31 Au 8.403424 5.736024 8.286557 32 S 6.662377 4.403955 9.336309 33 S 7.372636 4.982740 3.537500 34 S 7.004927 14.778765 3.501222 35 Au 9.522021 8.419176 9.350239 36 S 9.646143 7.092382 11.391598 37 Au 10.954572 8.637110 4.652068 38 S 11.271987 7.340956 2.619416 39 Au 7.098028 13.497021 8.282993 40 Au 5.514976 9.292983 5.675436 41 S 3.845968 7.877637 4.615845 42 S 6.780406 15.647168 9.391117 43 Au 5.571475 6.417835 9.830049 44 Au 5.620106 6.434442 4.102069 45 Au 9.067073 15.548477 9.899014 46 Au 9.133959 15.561591 4.086264 47 Au 15.240623 8.004290 9.939922 48 Au 15.284324 8.016319 4.117253 49 Au 11.002789 5.289637 3.751745 50 S 10.817955 3.122407 4.672147 51 Au 11.057053 3.407179 6.991126 52 Au 10.526152 5.218807 10.262341 53 S 11.383366 3.236468 9.310813 54 Au 13.612588 13.226824 3.795259 55 S 15.559925 14.154874 4.752040 56 Au 15.171587 14.236713 7.065140 57 Au 13.861483 12.853638 10.289891 58 S 15.154859 14.608723 9.382714 59 Au 5.458778 11.497261 3.729599 60 S 3.691032 12.764920 4.643526 61 Au 3.781982 12.384106 6.958788 62 Au 5.555898 11.896476 10.219719 63 S 3.411842 12.155892 9.265898 64 Au 10.000918 9.985404 6.995425 65 C 3.330024 8.520993 2.968654 66 C 6.851092 3.296374 4.049546 67 C 2.730127 8.201474 9.712953 68 C 7.174894 3.776241 10.991379 69 C 2.856726 13.838400 9.747206 70 C 2.155197 11.875230 4.166933 71 C 8.063615 11.441111 1.667704 72 C 7.480925 10.132929 12.278663 73 C 6.002592 15.474801 11.052417 74 C 12.074742 17.071028 10.057258 75 C 12.097839 16.564915 3.024006 76 C 5.813712 16.095245 3.977976 77 C 12.328170 10.979493 1.706115 78 C 15.549223 15.930206 4.281869 79 C 16.891894 14.247262 9.856864 80 C 11.355895 12.011007 12.309048 81 C 16.779490 10.695668 11.036443 82 C 15.092494 4.650601 10.078575 83 C 14.612293 5.005349 2.972806 84 C 17.372072 10.664597 4.075738 85 C 9.706570 7.554839 1.686544 86 C 12.363577 2.242666 4.213648 87 C 10.210586 1.902810 9.781351 88 C 11.075236 7.792455 12.304349 89 H 3.138490 7.666266 2.308810 90 H 4.098486 9.168998 2.532560 91 H 2.401817 9.087578 3.111975 92 H 6.373224 3.305657 5.034080 93 H 7.753674 2.673244 4.075000 94 H 6.152717 2.918990 3.292192 95 H 2.185309 7.555546 10.412804 96 H 2.727526 7.761711 8.710769 97 H 2.274858 9.198984 9.688891 98 H 7.531486 2.747711 10.859274 99 H 6.297309 3.777342 11.649277 100 H 7.971787 4.392798 11.422197 101 H 2.799320 13.875129 10.841942 102 H 1.861016 13.998732 9.314835 103 H 3.549269 14.600500 9.375828 104 H 2.152526 10.859573 4.574379 105 H 2.104443 11.849118 3.071760 106 H 1.304054 12.439456 4.567679 107 H 7.435017 11.813863 0.849576 108 H 8.938934 10.922955 1.257764 109 H 8.394625 12.271615 2.298521 110 H 8.472222 9.913858 12.692813 111 H 7.168702 9.313452 11.625224 112 H 6.756929 10.264128 13.092042 113 H 6.190813 14.483633 11.479281 114 H 4.923675 15.632212 10.938526 115 H 6.416851 16.252456 11.705219 116 H 11.764968 17.398502 9.059490 117 H 13.163279 16.937416 10.088978 118 H 11.759302 17.801362 10.812944 119 H 11.419285 17.078031 2.332393 120 H 12.384047 15.588259 2.617609 121 H 12.992494 17.179552 3.182369 122 H 4.815668 15.640613 3.979108 123 H 5.869425 16.886723 3.219839 124 H 6.038153 16.503821 4.968624 125 H 13.057052 11.338306 0.968682 126 H 11.466186 10.536398 1.192053 127 H 12.789833 10.229110 2.355737 128 H 15.560068 15.991475 3.187148 129 H 16.458632 16.387643 4.690570 130 H 14.665451 16.432580 4.685720 131 H 17.517767 15.064079 9.476355 132 H 17.219419 13.294331 9.429728 133 H 16.944256 14.216558 10.952035 134 H 10.699777 11.248180 12.747270 135 H 10.769689 12.664030 11.655127 136 H 11.827865 12.599603 13.105755 137 H 17.445148 11.551841 10.879378 138 H 17.274951 9.962023 11.684337 139 H 15.841152 11.031788 11.490219 140 H 15.556330 4.788555 9.096574 141 H 14.445961 3.764244 10.071708 142 H 15.864191 4.551322 10.851997 143 H 14.500969 3.924217 3.117450 144 H 15.486698 5.200087 2.339072 145 H 13.707833 5.413626 2.508376 146 H 17.465929 11.757430 4.044863 147 H 18.059134 10.204446 3.355339 148 H 17.580866 10.299244 5.086162 149 H 9.702258 6.833734 0.859987 150 H 9.695948 8.577580 1.290049 151 H 8.831323 7.399164 2.324111 152 H 12.427894 2.214529 3.118760 153 H 12.293075 1.220620 4.606323 154 H 13.238770 2.745389 4.637201 155 H 10.156597 1.864196 10.876578 156 H 10.611927 0.955259 9.398556 157 H 9.216912 2.085683 9.357939 158 H 11.921170 7.991523 11.640597 159 H 11.366962 7.078024 13.083015 160 H 10.744441 8.730972 12.765015 ---------------------------------------------------------------------- Energy is -20.833180045 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.261 4.544 Dihedral: 7 39 9 40 -6.038 -5.496 Dihedral: 40 9 31 10 5.961 5.258 Dihedral: 10 31 23 28 -5.752 -5.341 Dihedral: 28 23 12 14 5.540 4.829 Dihedral: 14 12 6 13 -5.831 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 238 -18979.0155901 -0.0000334 0.000591 0.008226 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.622859Ha -20.4404486Ha 1.44E-02 222.7m 1 Ef -18978.616119Ha -20.4337092Ha 1.12E-02 222.7m 2 Ef -18978.623702Ha -20.4412920Ha 2.49E-03 222.8m 3 Ef -18978.623001Ha -20.4405912Ha 1.22E-03 222.8m 4 Ef -18978.622892Ha -20.4404823Ha 8.36E-04 222.9m 5 Ef -18978.622855Ha -20.4404448Ha 5.80E-04 222.9m 6 Ef -18978.622852Ha -20.4404419Ha 9.07E-05 223.0m 7 Ef -18978.622873Ha -20.4404625Ha 3.74E-05 223.0m 8 Ef -18978.622876Ha -20.4404664Ha 1.85E-05 223.1m 9 Ef -18978.622878Ha -20.4404677Ha 1.04E-05 223.1m 10 Ef -18978.622879Ha -20.4404691Ha 4.49E-06 223.2m 11 Ef -18978.622880Ha -20.4404699Ha 2.11E-06 223.2m 12 Ef -18978.622880Ha -20.4404704Ha 9.23E-07 223.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16910Ha -4.601eV Energy of Lowest Unoccupied Molecular Orbital: -0.11564Ha -3.147eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.717522 21.104347 17.651155 -0.000145 0.000043 0.000111 df S 14.375787 22.147644 21.476799 -0.000213 0.000122 -0.000224 df Au 15.845722 18.593069 8.764932 0.000111 -0.000241 -0.000307 df S 13.396625 19.294198 4.942382 0.000101 0.000094 0.000230 df Au 18.029878 24.289337 13.234924 0.000115 0.000296 -0.000100 df Au 21.887760 26.615279 16.143851 0.001307 0.003521 0.000249 df Au 13.691130 25.326264 10.308175 -0.001909 0.003049 -0.000416 df Au 14.637202 15.425855 13.212457 -0.000241 -0.000232 -0.000018 df Au 10.699031 17.631388 16.064324 -0.003427 -0.000590 0.000198 df Au 16.013046 11.149104 10.321481 -0.001537 -0.003152 -0.000486 df Au 23.322102 22.504418 13.250391 -0.000172 -0.000014 -0.000278 df Au 27.344519 20.302856 15.723100 -0.003476 -0.000663 0.000421 df Au 22.000174 26.909171 10.813520 -0.001018 -0.003420 -0.000089 df Au 27.056736 20.230126 10.388453 0.003838 0.000185 -0.000118 df Au 13.541866 20.938063 13.168636 -0.000160 0.000372 0.000025 df S 8.389882 15.881236 19.564370 -0.000434 -0.000080 -0.000062 df S 29.589706 19.390727 6.715496 -0.000108 0.000294 -0.000030 df Au 24.021614 16.920544 13.278244 -0.000024 -0.000255 0.000237 df Au 21.865209 19.608746 17.681969 0.000103 0.000127 0.000199 df S 23.951592 21.039612 21.513618 -0.000199 -0.000503 -0.000193 df Au 20.226365 21.658067 8.782136 -0.000128 -0.000055 -0.000084 df S 22.135681 23.477087 5.019622 0.000396 0.000060 0.000447 df Au 24.105602 12.420595 16.146337 0.001930 -0.002466 -0.000250 df S 21.255446 30.981568 8.791393 -0.000266 0.000120 0.000262 df S 21.402859 29.199504 19.834687 -0.000516 -0.000256 0.000015 df Au 19.825627 13.226658 13.245734 0.000302 0.000272 0.000310 df S 26.522811 11.491674 19.890036 0.000108 -0.000340 0.000444 df Au 24.314987 12.194349 10.808372 -0.002252 0.002410 -0.000052 df S 28.204114 10.882537 8.741059 0.000183 0.000236 0.000382 df S 31.150764 18.728939 17.758817 0.000183 -0.000121 -0.000173 df Au 15.879871 10.843027 15.659755 0.001702 0.002793 0.000069 df S 12.590818 8.322488 17.642629 -0.000162 0.000141 -0.000159 df S 13.931187 9.411668 6.685146 0.000154 -0.000400 0.000238 df S 13.234950 27.930350 6.617147 0.000064 0.000148 0.000139 df Au 17.994508 15.909101 17.669989 0.000435 0.000129 -0.000039 df S 18.227745 13.401909 21.528058 0.000048 0.000170 0.000198 df Au 20.701068 16.322424 8.790791 0.000012 -0.000403 0.000151 df S 21.300492 13.873531 4.948341 -0.000076 0.000323 -0.000282 df Au 13.413098 25.505640 15.652129 0.001903 -0.003015 -0.000004 df Au 10.420284 17.560813 10.726660 0.003135 0.000791 -0.000269 df S 7.269043 14.885390 8.722903 -0.000188 -0.000197 -0.000003 df S 12.813774 29.571210 17.745381 -0.000299 0.000203 -0.000373 df Au 10.526095 12.127765 18.573587 0.000109 -0.000222 0.000169 df Au 10.621254 12.158187 7.751948 -0.000390 0.000209 0.000007 df Au 17.135205 29.384376 18.704119 0.000281 -0.000003 0.000327 df Au 17.259546 29.408993 7.724037 0.000084 -0.000022 -0.000344 df Au 28.803085 15.122438 18.783674 0.000299 0.000308 0.000080 df Au 28.885519 15.148553 7.781949 -0.000188 -0.000463 -0.000042 df Au 20.791955 9.995749 7.087498 -0.000163 -0.000014 -0.000054 df S 20.444435 5.900608 8.828684 0.000314 -0.000213 -0.000378 df Au 20.893327 6.441588 13.209933 0.000076 0.000018 -0.000016 df Au 19.891927 9.862097 19.393766 0.000143 -0.000003 0.000025 df S 21.509743 6.117302 17.592407 -0.000080 -0.000096 0.000164 df Au 25.723374 24.995762 7.170005 -0.000233 0.000003 -0.000110 df S 29.403110 26.749290 8.979598 0.000024 -0.000165 0.000081 df Au 28.670805 26.902175 13.350558 -0.000219 0.000011 0.000161 df Au 26.193132 24.288141 19.443450 0.000273 0.000180 0.000211 df S 28.639671 27.603992 17.730597 0.000084 0.000295 -0.000303 df Au 10.316009 21.725752 7.047229 -0.000043 0.000115 0.000087 df S 6.975237 24.120597 8.774749 0.000268 0.000181 -0.000117 df Au 7.147561 23.400187 13.150537 0.000174 0.000018 -0.000068 df Au 10.498346 22.480434 19.312342 -0.000110 -0.000005 0.000098 df S 6.447809 22.970945 17.510869 0.000171 -0.000349 0.000205 df Au 18.902604 18.870451 13.218954 0.000242 0.000085 0.000031 df C 6.295415 16.099684 5.608405 -0.000199 0.000076 -0.000366 df C 12.945234 6.227998 7.657356 0.000088 0.000474 -0.000186 df C 5.156806 15.499815 18.351790 0.000363 -0.000063 0.000298 df C 13.558056 7.138507 20.771223 -0.000207 0.000022 0.000171 df C 5.397284 26.153088 18.418083 -0.000065 0.000334 0.000080 df C 4.071975 22.438846 7.875026 -0.000227 -0.000230 -0.000053 df C 15.238400 21.621195 3.149269 -0.000056 -0.000128 -0.000019 df C 14.136364 19.148758 23.204660 0.000037 -0.000175 0.000189 df C 11.346252 29.243880 20.886527 0.000002 0.000111 0.000448 df C 22.820766 32.262139 19.002100 0.000051 0.000293 0.000117 df C 22.858762 31.301508 5.714095 0.000036 0.000320 -0.000600 df C 10.984035 30.416047 7.521930 0.000334 -0.000200 -0.000183 df C 23.297288 20.747894 3.223829 -0.000028 0.000387 0.000018 df C 29.381839 30.105064 8.091772 0.000029 0.000413 -0.000142 df C 31.922756 26.920916 18.625483 0.000378 -0.000125 0.000090 df C 21.459935 22.697734 23.264428 -0.000065 -0.000060 0.000030 df C 31.707029 20.209466 20.857809 0.000012 -0.000197 0.000116 df C 28.522640 8.784750 19.041444 -0.000007 0.000066 -0.000011 df C 27.613341 9.460243 5.617756 -0.000044 -0.000042 -0.000221 df C 32.830750 20.154820 7.705022 -0.000170 -0.000042 -0.000072 df C 18.341614 14.276566 3.184887 -0.000005 0.000029 -0.000023 df C 23.365402 4.239196 7.962951 -0.000302 0.000061 0.000014 df C 19.293769 3.596501 18.484128 0.000182 0.000160 -0.000147 df C 20.928545 14.725729 23.253676 0.000046 0.000223 -0.000008 df H 5.933871 14.483414 4.363697 0.000226 0.000096 -0.000071 df H 7.748199 17.322517 4.784546 -0.000132 -0.000089 0.000058 df H 4.542586 17.171510 5.878321 0.000146 -0.000047 -0.000016 df H 12.044698 6.246115 9.519631 -0.000145 -0.000081 -0.000098 df H 14.649643 5.047911 7.703384 0.000031 0.000005 -0.000012 df H 11.622072 5.513930 6.229254 0.000123 -0.000012 -0.000080 df H 4.125501 14.278071 19.672328 0.000007 0.000014 0.000078 df H 5.151788 14.670048 16.456731 -0.000046 -0.000045 0.000065 df H 4.295819 17.384992 18.307670 -0.000007 -0.000032 -0.000007 df H 14.236216 5.196134 20.521923 -0.000064 -0.000072 0.000084 df H 11.898361 7.137487 22.012961 0.000035 0.000269 0.000103 df H 15.061064 8.305389 21.588410 0.000254 -0.000109 0.000027 df H 5.287917 26.220707 20.486390 0.000040 -0.000190 -0.000268 df H 3.516138 26.454222 17.599911 0.000157 0.000036 0.000081 df H 6.707376 27.590770 17.715973 -0.000155 -0.000094 -0.000005 df H 4.067637 20.519353 8.644670 -0.000028 -0.000041 -0.000062 df H 3.976088 22.392117 5.805309 -0.000006 0.000188 0.000144 df H 2.463382 23.505865 8.632185 -0.000025 -0.000216 0.000052 df H 14.052510 22.324394 1.601442 -0.000013 -0.000057 0.000183 df H 16.893405 20.642104 2.377086 -0.000207 -0.000080 -0.000016 df H 15.861048 23.192254 4.340242 -0.000141 -0.000162 -0.000194 df H 16.009937 18.735138 23.988725 -0.000096 0.000112 -0.000037 df H 13.546960 17.598122 21.970677 -0.000035 0.000202 0.000114 df H 12.767635 19.396647 24.742266 0.000000 -0.000081 0.000033 df H 11.704916 27.371424 21.693285 0.000129 -0.000029 -0.000159 df H 9.306369 29.538093 20.672622 0.000069 0.000093 0.000265 df H 12.128322 30.714704 22.119290 0.000028 -0.000155 -0.000050 df H 22.237010 32.877044 17.114101 -0.000006 -0.000020 -0.000078 df H 24.878038 32.009256 19.064784 0.000024 -0.000123 0.000007 df H 22.221695 33.643555 20.428321 -0.000003 -0.000087 0.000268 df H 21.577084 32.271986 4.407243 -0.000195 -0.000229 0.000066 df H 23.397318 29.454974 4.947553 0.000064 0.000288 -0.000051 df H 24.550864 32.461395 6.012133 0.000030 0.000010 -0.000266 df H 9.097742 29.557324 7.521495 0.000043 0.000108 0.000036 df H 11.089034 31.914925 6.092840 0.000040 -0.000160 -0.000032 df H 11.409447 31.184643 9.395315 -0.000111 0.000098 -0.000161 df H 24.676620 21.423670 1.830966 0.000156 0.000060 0.000243 df H 21.668138 19.909292 2.252559 -0.000009 0.000134 -0.000214 df H 24.170241 19.330970 4.452477 -0.000059 -0.000135 -0.000181 df H 29.402747 30.220194 6.023002 0.000119 -0.000003 0.000246 df H 31.100085 30.969775 8.864001 -0.000304 -0.000154 -0.000169 df H 27.711699 31.052777 8.855447 0.000380 -0.000154 0.000077 df H 33.104066 28.466421 17.907563 -0.000023 -0.000061 0.000003 df H 32.541129 25.121336 17.815979 -0.000289 -0.000062 -0.000115 df H 32.020613 26.862010 20.695116 -0.000112 0.000148 0.000010 df H 20.221872 21.255844 24.092787 0.000186 -0.000144 -0.000076 df H 20.352585 23.931203 22.029162 0.000226 -0.000092 -0.000057 df H 22.352930 23.809939 24.768461 -0.000070 0.000026 0.000049 df H 32.961613 21.830305 20.561737 -0.000021 -0.000078 -0.000006 df H 32.646643 18.822701 22.078921 -0.000045 0.000161 0.000174 df H 29.933544 20.840063 21.718528 0.000005 0.000009 -0.000176 df H 29.399490 9.047063 17.186644 -0.000046 0.000111 0.000276 df H 27.300868 7.110618 19.026503 0.000089 0.000391 0.000221 df H 29.979899 8.596523 20.502910 -0.000258 0.000234 0.000036 df H 27.398003 7.417257 5.890304 -0.000010 -0.000259 0.000007 df H 29.267425 9.825939 4.421767 0.000137 0.000185 -0.000305 df H 25.907198 10.235767 4.737449 -0.000374 -0.000025 -0.000276 df H 33.008143 22.219915 7.645637 -0.000044 -0.000109 0.000001 df H 34.131146 19.285569 6.345126 -0.000324 0.000048 0.000035 df H 33.223555 19.465436 9.615392 0.000105 0.000166 0.000002 df H 18.336402 12.913810 1.623442 0.000082 0.000042 -0.000013 df H 18.322863 16.208730 2.435615 0.000067 -0.000031 0.000043 df H 16.687027 13.982882 4.388686 0.000061 -0.000155 -0.000110 df H 23.488269 4.187241 5.893427 0.000195 -0.000089 -0.000222 df H 23.231402 2.307028 8.704616 0.000129 -0.000238 -0.000075 df H 25.018554 5.188569 8.765863 0.000042 0.000136 0.000159 df H 19.193584 3.525584 20.553634 -0.000201 -0.000253 0.000005 df H 20.054593 1.807227 17.760879 0.000059 -0.000112 0.000200 df H 17.417230 3.943447 17.683663 -0.000187 -0.000055 0.000043 df H 22.527895 15.101423 21.999084 -0.000069 0.000062 0.000095 df H 21.480964 13.376046 24.726095 -0.000229 0.000077 -0.000174 df H 20.303126 16.499972 24.124249 0.000124 -0.000165 0.000178 df binding energy -20.8332126Ha -566.90080eV -13073.299kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8550816Ha Electrostatic = -0.2330703Ha Exchange-correlation = 7.3417592Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3927421Ha ===================== Total DFT-D energy = -18979.0156226Ha Total Energy Binding E Time Iter Ef -18979.015623Ha -20.8332126Ha 223.5m 14 Df binding energy extrapolated to T=0K -20.8332126 Ha -566.90080 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 239 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.846532 11.167940 9.340589 2 S 7.607339 11.720028 11.365033 3 Au 8.385195 9.839028 4.638202 4 S 7.089189 10.210050 2.615396 5 Au 9.541001 12.853363 7.003620 6 Au 11.582504 14.084199 8.542958 7 Au 7.245034 13.402082 5.454851 8 Au 7.745674 8.163011 6.991731 9 Au 5.661684 9.330129 8.500874 10 Au 8.473739 5.899852 5.461892 11 Au 12.341525 11.908825 7.011805 12 Au 14.470096 10.743809 8.320306 13 Au 11.641991 14.239720 5.722268 14 Au 14.317808 10.705321 5.497332 15 Au 7.166047 11.079946 6.968542 16 S 4.439734 8.403988 10.353019 17 S 15.658198 10.261131 3.553687 18 Au 12.711690 8.953966 7.026544 19 Au 11.570570 10.376501 9.356895 20 S 12.674637 11.133683 11.384517 21 Au 10.703332 11.460956 4.647306 22 S 11.713698 12.423539 2.656269 23 Au 12.756135 6.572696 8.544274 24 S 11.247897 16.394740 4.652205 25 S 11.325905 15.451712 10.496064 26 Au 10.491270 6.999246 7.009340 27 S 14.035267 6.081132 10.525354 28 Au 12.866937 6.452972 5.719544 29 S 14.924974 5.758790 4.625569 30 S 16.484274 9.910928 9.397561 31 Au 8.403266 5.737883 8.286786 32 S 6.662774 4.404071 9.336077 33 S 7.372067 4.980440 3.537627 34 S 7.003634 14.780105 3.501644 35 Au 9.522284 8.418734 9.350555 36 S 9.645707 7.091985 11.392158 37 Au 10.954534 8.637455 4.651886 38 S 11.271735 7.341557 2.618549 39 Au 7.097906 13.497003 8.282750 40 Au 5.514177 9.292782 5.676304 41 S 3.846612 7.877009 4.615961 42 S 6.780757 15.648411 9.390451 43 Au 5.570169 6.417737 9.828719 44 Au 5.620525 6.433836 4.102154 45 Au 9.067560 15.549542 9.897794 46 Au 9.133358 15.562569 4.087384 47 Au 15.241936 8.002450 9.939892 48 Au 15.285558 8.016269 4.118030 49 Au 11.002629 5.289523 3.750542 50 S 10.818729 3.122468 4.671938 51 Au 11.056273 3.408742 6.990396 52 Au 10.526355 5.218797 10.262739 53 S 11.382466 3.237137 9.309501 54 Au 13.612223 13.227188 3.794203 55 S 15.559456 14.155115 4.751799 56 Au 15.171937 14.236018 7.064811 57 Au 13.860809 12.852731 10.289031 58 S 15.155461 14.607403 9.382628 59 Au 5.458997 11.496773 3.729233 60 S 3.691136 12.764070 4.643397 61 Au 3.782326 12.382846 6.958965 62 Au 5.555485 11.896133 10.219651 63 S 3.412034 12.155701 9.266353 64 Au 10.002827 9.985813 6.995169 65 C 3.331390 8.519586 2.967840 66 C 6.850323 3.295715 4.052098 67 C 2.728864 8.202149 9.711349 68 C 7.174614 3.777535 10.991658 69 C 2.856120 13.839618 9.746430 70 C 2.154796 11.874126 4.167284 71 C 8.063814 11.441444 1.666521 72 C 7.480642 10.133086 12.279377 73 C 6.004178 15.475195 11.052674 74 C 12.076230 17.072389 10.055478 75 C 12.096336 16.564045 3.023769 76 C 5.812501 16.095479 3.980434 77 C 12.328394 10.979313 1.705977 78 C 15.548199 15.930914 4.281981 79 C 16.892795 14.245935 9.856181 80 C 11.356108 12.011124 12.311005 81 C 16.778637 10.694389 11.037477 82 C 15.093531 4.648690 10.076298 83 C 14.612351 5.006145 2.972788 84 C 17.373285 10.665471 4.077322 85 C 9.705964 7.554833 1.685370 86 C 12.364438 2.243286 4.213812 87 C 10.209823 1.903186 9.781379 88 C 11.074909 7.792520 12.305316 89 H 3.140070 7.664293 2.309169 90 H 4.100170 9.166681 2.531873 91 H 2.403833 9.086772 3.110674 92 H 6.373780 3.305302 5.037572 93 H 7.752257 2.671240 4.076455 94 H 6.150136 2.917846 3.296379 95 H 2.183121 7.555630 10.410148 96 H 2.726209 7.763055 8.708527 97 H 2.273249 9.199742 9.688002 98 H 7.533481 2.749676 10.859734 99 H 6.296342 3.776996 11.648757 100 H 7.969972 4.395022 11.424095 101 H 2.798245 13.875400 10.840931 102 H 1.860660 13.998971 9.313472 103 H 3.549390 14.600407 9.374889 104 H 2.152501 10.858374 4.574562 105 H 2.104055 11.849398 3.072037 106 H 1.303566 12.438768 4.567956 107 H 7.436268 11.813561 0.847447 108 H 8.939605 10.923331 1.257900 109 H 8.393305 12.272812 2.296757 110 H 8.472094 9.914208 12.694286 111 H 7.168743 9.312525 11.626381 112 H 6.756342 10.264264 13.093043 113 H 6.193975 14.484334 11.479592 114 H 4.924718 15.630886 10.939480 115 H 6.418031 16.253522 11.705024 116 H 11.767319 17.397782 9.056392 117 H 13.164891 16.938569 10.088649 118 H 11.759215 17.803402 10.810202 119 H 11.418101 17.077600 2.332213 120 H 12.381327 15.586901 2.618132 121 H 12.991758 17.177830 3.181484 122 H 4.814318 15.641062 3.980204 123 H 5.868064 16.888651 3.224192 124 H 6.037620 16.502202 4.971786 125 H 13.058305 11.336918 0.968906 126 H 11.466285 10.535544 1.192003 127 H 12.790341 10.229509 2.356150 128 H 15.559264 15.991838 3.187235 129 H 16.457456 16.388499 4.690627 130 H 14.664400 16.432422 4.686101 131 H 17.517917 15.063781 9.476274 132 H 17.220024 13.293638 9.427810 133 H 16.944579 14.214764 10.951384 134 H 10.700954 11.248108 12.749354 135 H 10.770124 12.663847 11.657330 136 H 11.828661 12.599677 13.106905 137 H 17.442534 11.552100 10.880803 138 H 17.275860 9.960544 11.683662 139 H 15.840149 11.028086 11.492950 140 H 15.557540 4.787499 9.094781 141 H 14.446997 3.762777 10.068392 142 H 15.864679 4.549084 10.849673 143 H 14.498399 3.925043 3.117015 144 H 15.487654 5.199663 2.339898 145 H 13.709499 5.416535 2.506950 146 H 17.467157 11.758273 4.045897 147 H 18.061425 10.205484 3.357696 148 H 17.581148 10.300665 5.088246 149 H 9.703206 6.833694 0.859088 150 H 9.696041 8.577291 1.288872 151 H 8.830394 7.399423 2.322393 152 H 12.429457 2.215792 3.118667 153 H 12.293528 1.220827 4.606284 154 H 13.239249 2.745672 4.638695 155 H 10.156807 1.865659 10.876515 156 H 10.612434 0.956343 9.398652 157 H 9.216801 2.086782 9.357792 158 H 11.921248 7.991329 11.641414 159 H 11.367237 7.078298 13.084486 160 H 10.743952 8.731409 12.766003 ---------------------------------------------------------------------- Energy is -20.833212553 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.263 4.544 Dihedral: 7 39 9 40 -6.022 -5.496 Dihedral: 40 9 31 10 5.961 5.258 Dihedral: 10 31 23 28 -5.759 -5.341 Dihedral: 28 23 12 14 5.558 4.829 Dihedral: 14 12 6 13 -5.824 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 239 -18979.0156226 -0.0000325 0.000600 0.005910 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.622918Ha -20.4405075Ha 1.44E-02 223.6m 1 Ef -18978.616208Ha -20.4337978Ha 1.12E-02 223.6m 2 Ef -18978.623792Ha -20.4413821Ha 2.49E-03 223.7m 3 Ef -18978.623087Ha -20.4406766Ha 1.22E-03 223.7m 4 Ef -18978.622978Ha -20.4405680Ha 8.36E-04 223.8m 5 Ef -18978.622940Ha -20.4405301Ha 5.79E-04 223.8m 6 Ef -18978.622938Ha -20.4405276Ha 9.07E-05 223.9m 7 Ef -18978.622958Ha -20.4405484Ha 3.75E-05 223.9m 8 Ef -18978.622962Ha -20.4405522Ha 1.84E-05 224.0m 9 Ef -18978.622964Ha -20.4405536Ha 1.04E-05 224.0m 10 Ef -18978.622965Ha -20.4405550Ha 4.44E-06 224.1m 11 Ef -18978.622966Ha -20.4405558Ha 2.07E-06 224.1m 12 Ef -18978.622966Ha -20.4405563Ha 9.10E-07 224.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16915Ha -4.603eV Energy of Lowest Unoccupied Molecular Orbital: -0.11560Ha -3.146eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.718104 21.102708 17.650748 -0.000144 -0.000014 0.000133 df S 14.375052 22.146865 21.475021 -0.000249 0.000095 -0.000295 df Au 15.847859 18.596605 8.763577 0.000223 -0.000205 -0.000409 df S 13.397074 19.294828 4.941808 0.000006 0.000026 0.000335 df Au 18.028349 24.290927 13.232058 0.000056 0.000381 -0.000203 df Au 21.886726 26.615226 16.145485 0.001342 0.003497 0.000236 df Au 13.688876 25.326855 10.308203 -0.001914 0.003075 -0.000376 df Au 14.636591 15.428696 13.212874 -0.000338 -0.000246 -0.000006 df Au 10.697925 17.632463 16.065799 -0.003420 -0.000567 0.000199 df Au 16.010260 11.153225 10.320012 -0.001541 -0.003067 -0.000470 df Au 23.321289 22.505095 13.252027 -0.000072 -0.000104 -0.000193 df Au 27.342623 20.302837 15.721964 -0.003651 -0.000572 0.000317 df Au 21.998801 26.910292 10.814442 -0.001076 -0.003354 -0.000090 df Au 27.053430 20.233278 10.386559 0.003688 0.000223 -0.000036 df Au 13.541825 20.938104 13.170718 -0.000179 0.000349 0.000151 df S 8.386886 15.879020 19.562480 -0.000525 -0.000108 -0.000145 df S 29.592968 19.390634 6.717024 -0.000024 0.000296 0.000002 df Au 24.023027 16.919971 13.275274 -0.000006 -0.000185 0.000151 df Au 21.864303 19.607864 17.682700 -0.000001 0.000105 0.000135 df S 23.951906 21.039481 21.515062 -0.000066 -0.000442 -0.000176 df Au 20.228207 21.658294 8.780131 -0.000165 -0.000180 -0.000124 df S 22.135487 23.478374 5.016490 0.000369 0.000069 0.000331 df Au 24.106840 12.420206 16.146749 0.002016 -0.002519 -0.000107 df S 21.255796 30.982964 8.793474 -0.000166 0.000113 0.000187 df S 21.403903 29.203487 19.834668 -0.000375 -0.000184 0.000106 df Au 19.825488 13.226165 13.245101 0.000230 0.000209 0.000304 df S 26.525819 11.489229 19.887491 0.000068 -0.000144 0.000373 df Au 24.314525 12.193004 10.808117 -0.002241 0.002392 -0.000080 df S 28.205496 10.882898 8.743880 0.000269 0.000270 0.000491 df S 31.150077 18.727679 17.758727 0.000286 -0.000217 -0.000069 df Au 15.879322 10.846202 15.659744 0.001741 0.002874 0.000053 df S 12.592143 8.321317 17.640909 -0.000088 -0.000041 -0.000074 df S 13.929247 9.408668 6.684753 0.000002 -0.000510 0.000204 df S 13.233261 27.933243 6.617962 -0.000110 0.000197 0.000098 df Au 17.994457 15.908215 17.670815 0.000421 0.000150 0.000039 df S 18.226628 13.400350 21.528474 -0.000099 0.000099 0.000050 df Au 20.700247 16.323689 8.790126 -0.000049 -0.000268 0.000208 df S 21.300112 13.874406 4.947072 0.000063 0.000343 -0.000331 df Au 13.413059 25.506479 15.651785 0.001912 -0.003068 -0.000038 df Au 10.419311 17.560837 10.728837 0.003098 0.000717 -0.000225 df S 7.270280 14.884665 8.724992 -0.000177 -0.000174 0.000044 df S 12.814239 29.573782 17.743665 -0.000226 0.000311 -0.000326 df Au 10.523080 12.126215 18.569890 0.000041 -0.000118 0.000163 df Au 10.622021 12.156960 7.753127 -0.000314 0.000193 -0.000025 df Au 17.135114 29.387504 18.700991 0.000047 -0.000009 0.000242 df Au 17.258783 29.412255 7.727092 0.000219 0.000037 -0.000298 df Au 28.806368 15.118728 18.782928 0.000273 0.000182 0.000104 df Au 28.888467 15.148655 7.784086 -0.000187 -0.000474 -0.000056 df Au 20.791813 9.995840 7.085425 -0.000159 -0.000056 -0.000097 df S 20.444955 5.901481 8.829184 0.000384 -0.000267 -0.000137 df Au 20.891761 6.444368 13.208615 0.000073 0.000046 -0.000044 df Au 19.892270 9.861902 19.393965 0.000174 -0.000046 0.000057 df S 21.508626 6.118809 17.589373 -0.000119 -0.000041 -0.000073 df Au 25.723026 24.995903 7.168528 -0.000151 -0.000004 -0.000123 df S 29.402307 26.748658 8.979135 -0.000034 -0.000142 0.000145 df Au 28.672071 26.900314 13.349531 -0.000165 -0.000019 0.000038 df Au 26.191210 24.286029 19.441142 0.000182 0.000122 0.000132 df S 28.640114 27.600918 17.730438 0.000181 0.000199 -0.000112 df Au 10.316831 21.725200 7.046610 0.000045 0.000080 0.000039 df S 6.975562 24.118996 8.775258 0.000241 0.000167 -0.000186 df Au 7.147753 23.397431 13.151307 0.000171 -0.000021 0.000005 df Au 10.497555 22.479345 19.311800 -0.000168 -0.000054 0.000073 df S 6.447946 22.970236 17.511459 0.000359 -0.000451 0.000211 df Au 18.906005 18.871134 13.218627 0.000419 0.000085 0.000029 df C 6.297243 16.097323 5.609471 -0.000227 0.000125 -0.000537 df C 12.943135 6.226861 7.660228 0.000167 0.000641 -0.000239 df C 5.154027 15.500682 18.350742 0.000548 -0.000025 0.000379 df C 13.558712 7.139006 20.769428 -0.000179 0.000115 0.000064 df C 5.395342 26.153705 18.416997 -0.000133 0.000774 0.000101 df C 4.071605 22.438765 7.875170 -0.000150 -0.000338 0.000013 df C 15.238960 21.621612 3.146928 -0.000001 -0.000051 -0.000094 df C 14.136204 19.149998 23.205822 0.000036 0.000209 0.000036 df C 11.347338 29.244833 20.884776 0.000044 0.000035 0.000353 df C 22.823140 32.265134 19.000207 0.000100 0.000276 0.000120 df C 22.857805 31.299997 5.716197 -0.000038 0.000176 -0.000516 df C 10.981313 30.416775 7.524676 0.000274 -0.000206 -0.000177 df C 23.297233 20.747711 3.223591 -0.000067 0.000400 0.000095 df C 29.380372 30.104347 8.091456 -0.000067 0.000393 -0.000052 df C 31.923400 26.920165 18.624542 0.000387 -0.000237 0.000027 df C 21.460569 22.697285 23.268073 -0.000319 0.000118 0.000253 df C 31.706279 20.208464 20.857591 0.000049 -0.000098 0.000131 df C 28.525303 8.781158 19.038603 0.000119 -0.000145 0.000003 df C 27.613798 9.460405 5.620330 -0.000113 -0.000077 -0.000281 df C 32.833689 20.155664 7.706254 -0.000204 -0.000056 -0.000103 df C 18.340906 14.277106 3.182343 -0.000258 0.000034 -0.000159 df C 23.365567 4.239484 7.962946 -0.000175 0.000173 -0.000047 df C 19.293847 3.596699 18.485111 -0.000289 -0.000218 0.000042 df C 20.926889 14.725521 23.255744 -0.000118 0.000125 -0.000073 df H 5.934945 14.480097 4.366801 0.000252 0.000159 0.000017 df H 7.750427 17.318622 4.785232 -0.000254 -0.000160 0.000141 df H 4.545723 17.170551 5.878790 0.000291 -0.000110 -0.000021 df H 12.045936 6.244778 9.524392 -0.000199 -0.000127 -0.000028 df H 14.646413 5.044624 7.702602 0.000065 -0.000051 -0.000021 df H 11.616195 5.513799 6.234865 0.000087 -0.000002 -0.000097 df H 4.122220 14.277970 19.670226 -0.000029 0.000003 0.000101 df H 5.147609 14.672527 16.454639 -0.000051 -0.000106 -0.000016 df H 4.293131 17.386219 18.309430 -0.000070 0.000033 0.000033 df H 14.241750 5.198468 20.519518 -0.000055 -0.000064 0.000049 df H 11.897665 7.133090 22.009585 0.000019 0.000284 0.000137 df H 15.057884 8.308065 21.590263 0.000238 -0.000172 0.000053 df H 5.284813 26.219820 20.485167 0.000046 -0.000281 -0.000293 df H 3.514681 26.452681 17.597083 0.000138 -0.000028 0.000078 df H 6.706756 27.589702 17.715156 -0.000163 -0.000250 0.000015 df H 4.067065 20.518656 8.643717 0.000013 -0.000095 -0.000002 df H 3.975988 22.394996 5.805116 0.000006 0.000276 0.000054 df H 2.463096 23.506689 8.632553 -0.000155 -0.000102 0.000062 df H 14.054775 22.323780 1.597550 0.000087 -0.000016 0.000212 df H 16.894347 20.641819 2.376892 -0.000259 -0.000080 -0.000012 df H 15.859949 23.194032 4.336733 -0.000192 -0.000170 -0.000252 df H 16.010228 18.737023 23.991606 0.000159 0.000020 0.000103 df H 13.547632 17.596542 21.973251 -0.000124 -0.000067 -0.000070 df H 12.766815 19.397840 24.744016 -0.000171 -0.000099 0.000274 df H 11.708598 27.373282 21.692713 0.000117 -0.000049 -0.000123 df H 9.306628 29.535608 20.670999 -0.000028 0.000095 0.000259 df H 12.127353 30.717461 22.117170 0.000088 -0.000098 -0.000002 df H 22.241535 32.877253 17.110128 -0.000067 -0.000017 -0.000235 df H 24.880664 32.012136 19.066171 0.000157 -0.000166 0.000018 df H 22.221073 33.647389 20.425025 -0.000097 -0.000044 0.000417 df H 21.578395 32.273075 4.408888 -0.000170 -0.000182 0.000031 df H 23.393435 29.452618 4.950075 0.000047 0.000313 -0.000001 df H 24.551600 32.457588 6.013986 0.000009 0.000042 -0.000243 df H 9.095199 29.557616 7.520330 0.000032 0.000082 -0.000080 df H 11.087150 31.918027 6.098451 0.000028 -0.000214 0.000028 df H 11.407023 31.182147 9.399331 0.000017 0.000109 -0.000160 df H 24.677202 21.421551 1.830480 0.000220 0.000008 0.000328 df H 21.667566 19.907591 2.253890 -0.000132 0.000124 -0.000238 df H 24.172319 19.332957 4.453016 0.000029 -0.000059 -0.000246 df H 29.402286 30.218798 6.022261 0.000125 -0.000033 0.000104 df H 31.098321 30.969650 8.864507 -0.000209 -0.000121 -0.000126 df H 27.709420 31.051190 8.854449 0.000362 -0.000173 0.000088 df H 33.102957 28.467934 17.907660 0.000022 0.000042 -0.000052 df H 32.543083 25.121961 17.813481 -0.000336 -0.000001 -0.000122 df H 32.020091 26.860149 20.694283 -0.000190 0.000163 0.000049 df H 20.224678 21.254711 24.096933 0.000330 -0.000039 -0.000176 df H 20.352681 23.929943 22.033668 0.000371 -0.000224 0.000092 df H 22.354826 23.809575 24.770265 -0.000155 -0.000092 -0.000152 df H 32.957357 21.831956 20.561533 -0.000014 -0.000067 -0.000000 df H 32.649536 18.821563 22.075416 -0.000115 0.000142 0.000088 df H 29.932695 20.834152 21.721677 0.000020 -0.000021 -0.000135 df H 29.402889 9.043775 17.184550 -0.000090 0.000071 0.000375 df H 27.303053 7.107906 19.022127 0.000170 0.000503 0.000184 df H 29.981496 8.592929 20.500522 -0.000344 0.000280 -0.000060 df H 27.393111 7.418169 5.892927 -0.000027 -0.000224 -0.000018 df H 29.269532 9.822604 4.426081 0.000034 0.000209 -0.000253 df H 25.911128 10.239432 4.737151 -0.000268 -0.000095 -0.000307 df H 33.011316 22.220801 7.645405 -0.000011 -0.000080 -0.000036 df H 34.135135 19.286359 6.347035 -0.000241 0.000069 -0.000024 df H 33.225396 19.467150 9.617258 0.000060 0.000135 0.000036 df H 18.338428 12.913901 1.621755 0.000188 0.000112 0.000065 df H 18.324378 16.208553 2.432435 0.000102 -0.000166 0.000119 df H 16.685138 13.985217 4.384872 0.000043 -0.000089 -0.000142 df H 23.488867 4.189665 5.893091 0.000169 -0.000049 -0.000356 df H 23.229335 2.306953 8.704274 0.000088 -0.000326 0.000046 df H 25.018238 5.187042 8.768546 -0.000036 0.000101 0.000193 df H 19.196523 3.529278 20.554437 -0.000133 -0.000151 -0.000079 df H 20.057405 1.809314 17.761212 0.000135 0.000056 0.000160 df H 17.418593 3.944685 17.684291 0.000105 0.000036 0.000079 df H 22.527479 15.100991 22.001208 0.000182 0.000088 -0.000073 df H 21.480546 13.376776 24.729871 -0.000071 -0.000086 0.000050 df H 20.300225 16.500846 24.125389 0.000017 0.000117 0.000313 df binding energy -20.8332439Ha -566.90165eV -13073.319kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8456692Ha Electrostatic = -0.2420307Ha Exchange-correlation = 7.3412213Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3926876Ha ===================== Total DFT-D energy = -18979.0156540Ha Total Energy Binding E Time Iter Ef -18979.015654Ha -20.8332439Ha 224.4m 14 Df binding energy extrapolated to T=0K -20.8332439 Ha -566.90165 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 240 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.846840 11.167072 9.340373 2 S 7.606950 11.719616 11.364092 3 Au 8.386326 9.840900 4.637485 4 S 7.089426 10.210383 2.615092 5 Au 9.540192 12.854205 7.002104 6 Au 11.581956 14.084171 8.543823 7 Au 7.243841 13.402394 5.454866 8 Au 7.745350 8.164514 6.991952 9 Au 5.661098 9.330698 8.501655 10 Au 8.472265 5.902033 5.461115 11 Au 12.341094 11.909184 7.012671 12 Au 14.469093 10.743799 8.319705 13 Au 11.641264 14.240313 5.722756 14 Au 14.316058 10.706990 5.496330 15 Au 7.166025 11.079968 6.969644 16 S 4.438149 8.402815 10.352018 17 S 15.659924 10.261082 3.554496 18 Au 12.712438 8.953663 7.024972 19 Au 11.570091 10.376035 9.357282 20 S 12.674803 11.133614 11.385280 21 Au 10.704306 11.461076 4.646245 22 S 11.713595 12.424221 2.654612 23 Au 12.756790 6.572490 8.544492 24 S 11.248083 16.395478 4.653306 25 S 11.326458 15.453820 10.496054 26 Au 10.491196 6.998985 7.009006 27 S 14.036859 6.079838 10.524007 28 Au 12.866693 6.452260 5.719409 29 S 14.925706 5.758982 4.627062 30 S 16.483911 9.910261 9.397514 31 Au 8.402976 5.739563 8.286780 32 S 6.663475 4.403451 9.335167 33 S 7.371040 4.978853 3.537419 34 S 7.002740 14.781636 3.502075 35 Au 9.522257 8.418265 9.350993 36 S 9.645116 7.091160 11.392378 37 Au 10.954099 8.638124 4.651534 38 S 11.271534 7.342019 2.617878 39 Au 7.097885 13.497447 8.282568 40 Au 5.513662 9.292795 5.677456 41 S 3.847267 7.876626 4.617067 42 S 6.781003 15.649772 9.389543 43 Au 5.568574 6.416917 9.826763 44 Au 5.620932 6.433186 4.102778 45 Au 9.067512 15.551197 9.896138 46 Au 9.132954 15.564295 4.089001 47 Au 15.243673 8.000486 9.939497 48 Au 15.287119 8.016323 4.119161 49 Au 11.002553 5.289571 3.749445 50 S 10.819004 3.122929 4.672203 51 Au 11.055444 3.410213 6.989698 52 Au 10.526536 5.218694 10.262845 53 S 11.381874 3.237934 9.307895 54 Au 13.612039 13.227262 3.793422 55 S 15.559031 14.154780 4.751554 56 Au 15.172606 14.235033 7.064268 57 Au 13.859791 12.851613 10.287810 58 S 15.155696 14.605777 9.382543 59 Au 5.459432 11.496481 3.728906 60 S 3.691309 12.763223 4.643666 61 Au 3.782428 12.381387 6.959372 62 Au 5.555067 11.895557 10.219364 63 S 3.412106 12.155325 9.266665 64 Au 10.004627 9.986174 6.994996 65 C 3.332357 8.518336 2.968404 66 C 6.849212 3.295113 4.053618 67 C 2.727394 8.202607 9.710795 68 C 7.174962 3.777799 10.990708 69 C 2.855092 13.839944 9.745855 70 C 2.154601 11.874083 4.167360 71 C 8.064111 11.441664 1.665283 72 C 7.480557 10.133743 12.279992 73 C 6.004753 15.475699 11.051747 74 C 12.077486 17.073974 10.054477 75 C 12.095830 16.563245 3.024881 76 C 5.811061 16.095864 3.981887 77 C 12.328365 10.979216 1.705851 78 C 15.547423 15.930535 4.281814 79 C 16.893136 14.245538 9.855683 80 C 11.356444 12.010886 12.312934 81 C 16.778240 10.693859 11.037362 82 C 15.094940 4.646789 10.074795 83 C 14.612593 5.006231 2.974151 84 C 17.374840 10.665918 4.077974 85 C 9.705590 7.555119 1.684023 86 C 12.364526 2.243439 4.213810 87 C 10.209864 1.903291 9.781899 88 C 11.074033 7.792410 12.306410 89 H 3.140637 7.662537 2.310812 90 H 4.101349 9.164620 2.532236 91 H 2.405493 9.086264 3.110922 92 H 6.374435 3.304594 5.040091 93 H 7.750548 2.669500 4.076041 94 H 6.147026 2.917777 3.299348 95 H 2.181385 7.555576 10.409035 96 H 2.723998 7.764367 8.707420 97 H 2.271827 9.200391 9.688933 98 H 7.536409 2.750911 10.858462 99 H 6.295973 3.774669 11.646971 100 H 7.968289 4.396439 11.425075 101 H 2.796603 13.874931 10.840283 102 H 1.859889 13.998156 9.311975 103 H 3.549062 14.599841 9.374457 104 H 2.152198 10.858005 4.574058 105 H 2.104002 11.850921 3.071935 106 H 1.303414 12.439204 4.568150 107 H 7.437467 11.813236 0.845387 108 H 8.940104 10.923180 1.257797 109 H 8.392724 12.273753 2.294900 110 H 8.472248 9.915205 12.695811 111 H 7.169098 9.311689 11.627743 112 H 6.755908 10.264895 13.093969 113 H 6.195923 14.485317 11.479289 114 H 4.924856 15.629571 10.938622 115 H 6.417519 16.254980 11.703903 116 H 11.769713 17.397893 9.054290 117 H 13.166280 16.940093 10.089383 118 H 11.758885 17.805431 10.808458 119 H 11.418795 17.078176 2.333083 120 H 12.379273 15.585654 2.619467 121 H 12.992147 17.175816 3.182464 122 H 4.812972 15.641217 3.979587 123 H 5.867067 16.890292 3.227161 124 H 6.036337 16.500882 4.973912 125 H 13.058613 11.335797 0.968649 126 H 11.465982 10.534643 1.192707 127 H 12.791440 10.230560 2.356434 128 H 15.559020 15.991099 3.186843 129 H 16.456523 16.388433 4.690895 130 H 14.663194 16.431582 4.685573 131 H 17.517330 15.064582 9.476325 132 H 17.221058 13.293969 9.426488 133 H 16.944302 14.213779 10.950943 134 H 10.702439 11.247509 12.751548 135 H 10.770175 12.663180 11.659715 136 H 11.829665 12.599485 13.107860 137 H 17.440282 11.552973 10.880695 138 H 17.277390 9.959942 11.681807 139 H 15.839700 11.024959 11.494616 140 H 15.559339 4.785760 9.093672 141 H 14.448154 3.761342 10.066076 142 H 15.865524 4.547182 10.848409 143 H 14.495810 3.925526 3.118403 144 H 15.488769 5.197898 2.342181 145 H 13.711578 5.418474 2.506792 146 H 17.468836 11.758742 4.045774 147 H 18.063535 10.205901 3.358706 148 H 17.582122 10.301572 5.089234 149 H 9.704278 6.833742 0.858196 150 H 9.696843 8.577197 1.287189 151 H 8.829395 7.400658 2.320374 152 H 12.429773 2.217075 3.118489 153 H 12.292435 1.220787 4.606104 154 H 13.239081 2.744864 4.640115 155 H 10.158362 1.867614 10.876939 156 H 10.613922 0.957448 9.398829 157 H 9.217522 2.087438 9.358124 158 H 11.921028 7.991100 11.642538 159 H 11.367016 7.078685 13.086484 160 H 10.742416 8.731872 12.766606 ---------------------------------------------------------------------- Energy is -20.833243909 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.275 4.544 Dihedral: 7 39 9 40 -5.996 -5.496 Dihedral: 40 9 31 10 5.954 5.258 Dihedral: 10 31 23 28 -5.779 -5.341 Dihedral: 28 23 12 14 5.572 4.829 Dihedral: 14 12 6 13 -5.818 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 240 -18979.0156540 -0.0000314 0.000774 0.010249 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.622984Ha -20.4405744Ha 1.44E-02 224.5m 1 Ef -18978.616275Ha -20.4338648Ha 1.12E-02 224.5m 2 Ef -18978.623867Ha -20.4414575Ha 2.49E-03 224.6m 3 Ef -18978.623163Ha -20.4407532Ha 1.23E-03 224.6m 4 Ef -18978.623053Ha -20.4406433Ha 8.40E-04 224.7m 5 Ef -18978.623015Ha -20.4406045Ha 5.78E-04 224.7m 6 Ef -18978.623011Ha -20.4406014Ha 9.06E-05 224.8m 7 Ef -18978.623032Ha -20.4406221Ha 3.75E-05 224.8m 8 Ef -18978.623036Ha -20.4406259Ha 1.84E-05 224.9m 9 Ef -18978.623037Ha -20.4406273Ha 1.04E-05 224.9m 10 Ef -18978.623039Ha -20.4406287Ha 4.46E-06 225.0m 11 Ef -18978.623040Ha -20.4406295Ha 2.08E-06 225.0m 12 Ef -18978.623040Ha -20.4406300Ha 9.11E-07 225.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16919Ha -4.604eV Energy of Lowest Unoccupied Molecular Orbital: -0.11555Ha -3.144eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.718445 21.101478 17.650123 -0.000131 -0.000059 0.000125 df S 14.374395 22.145457 21.473890 -0.000251 0.000039 -0.000289 df Au 15.849743 18.600651 8.762605 0.000330 -0.000151 -0.000447 df S 13.397315 19.295491 4.940891 -0.000099 -0.000025 0.000369 df Au 18.026661 24.291991 13.229474 -0.000024 0.000441 -0.000292 df Au 21.885601 26.615004 16.146937 0.001372 0.003454 0.000224 df Au 13.686745 25.326620 10.308357 -0.001894 0.003058 -0.000306 df Au 14.636328 15.431473 13.213555 -0.000404 -0.000225 -0.000007 df Au 10.696233 17.632955 16.066624 -0.003426 -0.000572 0.000220 df Au 16.007493 11.157276 10.319330 -0.001519 -0.002947 -0.000407 df Au 23.320968 22.506080 13.254033 0.000065 -0.000182 -0.000071 df Au 27.340838 20.303063 15.720902 -0.003823 -0.000466 0.000212 df Au 21.997243 26.911148 10.814715 -0.001122 -0.003264 -0.000113 df Au 27.049918 20.236843 10.384367 0.003535 0.000254 0.000032 df Au 13.541923 20.937365 13.172345 -0.000187 0.000241 0.000204 df S 8.381448 15.878017 19.559056 -0.000401 -0.000117 -0.000169 df S 29.598193 19.391786 6.719384 0.000010 0.000204 0.000045 df Au 24.024580 16.919445 13.271885 0.000037 -0.000100 0.000065 df Au 21.863147 19.607027 17.682890 -0.000106 0.000091 0.000045 df S 23.952067 21.040836 21.516091 0.000073 -0.000243 -0.000078 df Au 20.230149 21.658860 8.778180 -0.000206 -0.000288 -0.000170 df S 22.135570 23.478742 5.012724 0.000239 0.000065 0.000160 df Au 24.109177 12.420133 16.147332 0.002186 -0.002584 0.000167 df S 21.255866 30.982899 8.793270 0.000007 0.000093 0.000008 df S 21.406765 29.209254 19.833634 -0.000140 -0.000028 0.000194 df Au 19.825114 13.224620 13.244369 0.000090 0.000104 0.000249 df S 26.529307 11.484648 19.883499 0.000004 0.000142 0.000204 df Au 24.313746 12.191485 10.807222 -0.002227 0.002350 -0.000134 df S 28.205625 10.884207 8.743771 0.000289 0.000170 0.000438 df S 31.147755 18.726223 17.760756 0.000388 -0.000288 0.000051 df Au 15.878527 10.848706 15.660504 0.001773 0.002913 0.000060 df S 12.593289 8.321610 17.641783 0.000024 -0.000218 0.000043 df S 13.927050 9.403733 6.685596 -0.000171 -0.000395 0.000096 df S 13.229058 27.937477 6.619873 -0.000210 0.000177 -0.000020 df Au 17.993515 15.907249 17.671837 0.000367 0.000158 0.000135 df S 18.227077 13.398996 21.528815 -0.000211 0.000032 -0.000127 df Au 20.699011 16.325093 8.789172 -0.000104 -0.000138 0.000218 df S 21.298549 13.874543 4.946443 0.000166 0.000290 -0.000336 df Au 13.412953 25.507467 15.652082 0.001900 -0.003022 -0.000013 df Au 10.419138 17.560791 10.730217 0.003088 0.000665 -0.000162 df S 7.272673 14.884439 8.725073 -0.000195 -0.000096 0.000038 df S 12.815672 29.574658 17.744235 -0.000109 0.000350 -0.000195 df Au 10.518163 12.126069 18.566215 -0.000065 0.000026 0.000147 df Au 10.623716 12.154129 7.754710 -0.000147 0.000092 -0.000073 df Au 17.136183 29.391128 18.697024 -0.000276 -0.000004 0.000102 df Au 17.256143 29.415617 7.730412 0.000324 0.000098 -0.000233 df Au 28.808895 15.113354 18.782228 0.000191 -0.000017 0.000142 df Au 28.892450 15.150956 7.786012 -0.000144 -0.000307 -0.000090 df Au 20.791803 9.995619 7.083583 -0.000113 -0.000052 -0.000149 df S 20.446904 5.902059 8.829734 0.000291 -0.000234 0.000149 df Au 20.890026 6.446552 13.207222 0.000069 0.000060 -0.000083 df Au 19.892590 9.861673 19.394018 0.000170 -0.000076 0.000098 df S 21.506024 6.119709 17.586280 -0.000137 0.000028 -0.000302 df Au 25.723175 24.995952 7.167301 0.000035 0.000015 -0.000083 df S 29.400734 26.750080 8.978309 -0.000120 -0.000086 0.000192 df Au 28.674508 26.899252 13.348358 -0.000086 -0.000043 -0.000108 df Au 26.188933 24.284264 19.438124 0.000054 0.000026 0.000051 df S 28.642334 27.596860 17.730557 0.000233 0.000090 0.000124 df Au 10.317484 21.724585 7.045758 0.000158 0.000030 -0.000021 df S 6.974441 24.115939 8.775746 0.000135 0.000137 -0.000217 df Au 7.147347 23.395104 13.152035 0.000167 -0.000059 0.000093 df Au 10.496845 22.478274 19.311251 -0.000206 -0.000101 0.000055 df S 6.447873 22.971963 17.511755 0.000430 -0.000408 0.000163 df Au 18.908696 18.871426 13.218336 0.000522 0.000075 0.000039 df C 6.302256 16.094215 5.607951 -0.000128 0.000083 -0.000490 df C 12.940534 6.223197 7.667546 0.000204 0.000499 -0.000198 df C 5.148443 15.502030 18.345348 0.000462 0.000043 0.000317 df C 13.559331 7.142654 20.770673 -0.000071 0.000172 -0.000052 df C 5.396163 26.156548 18.415205 -0.000097 0.000883 0.000043 df C 4.071271 22.435160 7.876056 0.000001 -0.000367 0.000094 df C 15.239607 21.621940 3.144913 0.000013 -0.000031 -0.000093 df C 14.135513 19.150268 23.206439 -0.000002 0.000530 -0.000098 df C 11.351153 29.243870 20.885519 0.000084 -0.000067 0.000115 df C 22.826707 32.268862 18.995538 0.000137 0.000152 0.000111 df C 22.855156 31.296320 5.716065 -0.000108 -0.000022 -0.000210 df C 10.976506 30.419394 7.531510 0.000075 -0.000172 -0.000133 df C 23.298928 20.746516 3.223369 -0.000100 0.000298 0.000185 df C 29.375332 30.105393 8.091615 -0.000179 0.000165 0.000083 df C 31.925526 26.915956 18.622677 0.000276 -0.000282 -0.000052 df C 21.460936 22.697032 23.270725 -0.000401 0.000193 0.000352 df C 31.702321 20.205869 20.860365 0.000098 0.000028 0.000071 df C 28.528751 8.775913 19.033110 0.000192 -0.000214 0.000104 df C 27.613143 9.464003 5.619998 -0.000137 -0.000062 -0.000280 df C 32.838200 20.157813 7.710704 -0.000218 -0.000007 -0.000085 df C 18.339282 14.277654 3.180541 -0.000420 0.000029 -0.000216 df C 23.369611 4.241140 7.963893 0.000139 0.000176 -0.000143 df C 19.290540 3.597781 18.485329 -0.000722 -0.000524 0.000225 df C 20.927014 14.725464 23.257354 -0.000209 0.000001 -0.000099 df H 5.939211 14.475419 4.367373 0.000236 0.000117 0.000012 df H 7.756542 17.313620 4.782897 -0.000272 -0.000139 0.000155 df H 4.551366 17.169491 5.874468 0.000251 -0.000077 -0.000034 df H 12.047066 6.243451 9.533641 -0.000225 -0.000140 0.000028 df H 14.642885 5.039624 7.707037 0.000045 -0.000047 -0.000029 df H 11.609899 5.510906 6.245114 0.000069 0.000046 -0.000128 df H 4.115943 14.278471 19.663658 -0.000054 0.000004 0.000136 df H 5.143004 14.675149 16.448523 -0.000020 -0.000156 -0.000058 df H 4.287967 17.387737 18.306343 -0.000089 0.000017 0.000090 df H 14.247333 5.204031 20.521268 -0.000088 -0.000017 0.000025 df H 11.896698 7.132033 22.008925 0.000002 0.000291 0.000162 df H 15.053981 8.314910 21.594572 0.000185 -0.000240 0.000051 df H 5.283515 26.222472 20.483622 0.000052 -0.000317 -0.000170 df H 3.516263 26.455201 17.592705 0.000030 -0.000074 0.000016 df H 6.709692 27.591156 17.714357 -0.000111 -0.000278 0.000012 df H 4.067788 20.514246 8.643303 0.000037 -0.000171 0.000052 df H 3.975060 22.393780 5.805630 0.000010 0.000332 -0.000060 df H 2.462144 23.502423 8.634354 -0.000281 -0.000001 0.000090 df H 14.057195 22.321776 1.592931 0.000092 0.000026 0.000162 df H 16.896261 20.641414 2.378324 -0.000241 -0.000126 -0.000018 df H 15.858312 23.196426 4.333452 -0.000193 -0.000111 -0.000244 df H 16.009942 18.737797 23.993499 0.000371 -0.000036 0.000202 df H 13.547534 17.594597 21.975047 -0.000191 -0.000275 -0.000203 df H 12.765639 19.398284 24.744989 -0.000293 -0.000104 0.000438 df H 11.715700 27.373433 21.695040 0.000114 -0.000088 -0.000062 df H 9.309369 29.531075 20.673317 -0.000152 0.000106 0.000260 df H 12.129738 30.718550 22.117212 0.000178 0.000002 0.000086 df H 22.247386 32.877191 17.103160 -0.000124 -0.000020 -0.000341 df H 24.884371 32.016291 19.065193 0.000230 -0.000198 0.000042 df H 22.221848 33.653283 20.417756 -0.000176 0.000009 0.000549 df H 21.577564 32.271793 4.407996 -0.000197 -0.000069 -0.000086 df H 23.387843 29.448003 4.950042 0.000031 0.000278 0.000012 df H 24.550422 32.452488 6.012273 0.000001 0.000124 -0.000233 df H 9.090613 29.559919 7.523654 0.000044 0.000058 -0.000194 df H 11.083091 31.923732 6.108560 0.000028 -0.000218 0.000013 df H 11.404120 31.179924 9.407878 0.000164 0.000127 -0.000095 df H 24.680516 21.419022 1.831030 0.000310 -0.000003 0.000367 df H 21.669094 19.905979 2.254092 -0.000236 0.000171 -0.000225 df H 24.174889 19.333797 4.454170 0.000102 0.000033 -0.000312 df H 29.398291 30.220033 6.021746 0.000107 -0.000040 -0.000128 df H 31.092519 30.972575 8.866015 -0.000021 -0.000040 -0.000029 df H 27.702742 31.051116 8.853419 0.000260 -0.000099 0.000104 df H 33.104776 28.464931 17.906725 0.000109 0.000136 -0.000118 df H 32.546252 25.118739 17.810209 -0.000307 0.000019 -0.000109 df H 32.022277 26.854048 20.692484 -0.000235 0.000142 0.000085 df H 20.226697 21.253519 24.099848 0.000377 -0.000012 -0.000232 df H 20.351740 23.929507 22.037852 0.000428 -0.000287 0.000190 df H 22.356540 23.809112 24.771621 -0.000173 -0.000172 -0.000300 df H 32.948835 21.833259 20.565798 0.000022 -0.000011 0.000004 df H 32.649990 18.818144 22.073889 -0.000158 0.000048 0.000034 df H 29.927899 20.824570 21.728240 -0.000033 -0.000042 -0.000067 df H 29.406861 9.039902 17.179282 -0.000067 0.000063 0.000313 df H 27.306033 7.102784 19.014206 0.000130 0.000439 0.000133 df H 29.984660 8.587014 20.495266 -0.000309 0.000305 -0.000055 df H 27.385744 7.422511 5.890927 -0.000044 -0.000164 -0.000049 df H 29.270997 9.822513 4.428416 -0.000110 0.000226 -0.000142 df H 25.914737 10.247858 4.733939 -0.000136 -0.000187 -0.000299 df H 33.015897 22.222990 7.648603 0.000013 -0.000052 -0.000078 df H 34.141716 19.288271 6.352924 -0.000113 0.000049 -0.000136 df H 33.226908 19.469713 9.622598 -0.000006 0.000087 0.000081 df H 18.339819 12.914723 1.619875 0.000294 0.000131 0.000088 df H 18.324475 16.209061 2.430851 0.000121 -0.000204 0.000148 df H 16.681922 13.986610 4.381350 -0.000034 -0.000036 -0.000142 df H 23.493706 4.194043 5.894037 0.000142 0.000001 -0.000383 df H 23.231924 2.308398 8.704424 0.000064 -0.000307 0.000125 df H 25.020994 5.187454 8.772530 -0.000153 -0.000003 0.000177 df H 19.195645 3.534187 20.554580 -0.000071 -0.000020 -0.000119 df H 20.055342 1.811571 17.760495 0.000199 0.000179 0.000071 df H 17.416614 3.947159 17.683868 0.000358 0.000077 0.000101 df H 22.528323 15.101134 22.002703 0.000369 0.000105 -0.000187 df H 21.482443 13.377826 24.732892 0.000085 -0.000217 0.000230 df H 20.298571 16.501761 24.125673 -0.000102 0.000376 0.000405 df binding energy -20.8332784Ha -566.90259eV -13073.341kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8459932Ha Electrostatic = -0.2410286Ha Exchange-correlation = 7.3404695Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3926484Ha ===================== Total DFT-D energy = -18979.0156885Ha Total Energy Binding E Time Iter Ef -18979.015688Ha -20.8332784Ha 225.3m 14 Df binding energy extrapolated to T=0K -20.8332784 Ha -566.90259 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 241 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.847020 11.166421 9.340043 2 S 7.606602 11.718871 11.363493 3 Au 8.387323 9.843040 4.636971 4 S 7.089554 10.210734 2.614607 5 Au 9.539298 12.854768 7.000736 6 Au 11.581361 14.084054 8.544591 7 Au 7.242713 13.402270 5.454948 8 Au 7.745211 8.165984 6.992312 9 Au 5.660203 9.330958 8.502091 10 Au 8.470801 5.904176 5.460754 11 Au 12.340925 11.909705 7.013732 12 Au 14.468149 10.743918 8.319143 13 Au 11.640440 14.240766 5.722901 14 Au 14.314200 10.708876 5.495170 15 Au 7.166077 11.079576 6.970505 16 S 4.435271 8.402285 10.350207 17 S 15.662689 10.261691 3.555745 18 Au 12.713260 8.953385 7.023179 19 Au 11.569479 10.375592 9.357383 20 S 12.674888 11.134331 11.385825 21 Au 10.705334 11.461375 4.645213 22 S 11.713639 12.424415 2.652619 23 Au 12.758027 6.572451 8.544800 24 S 11.248120 16.395444 4.653198 25 S 11.327972 15.456871 10.495507 26 Au 10.490999 6.998167 7.008618 27 S 14.038705 6.077414 10.521895 28 Au 12.866280 6.451456 5.718935 29 S 14.925774 5.759674 4.627004 30 S 16.482682 9.909490 9.398587 31 Au 8.402555 5.740888 8.287182 32 S 6.664082 4.403606 9.335629 33 S 7.369878 4.976241 3.537865 34 S 7.000516 14.783876 3.503086 35 Au 9.521758 8.417754 9.351533 36 S 9.645354 7.090443 11.392558 37 Au 10.953445 8.638867 4.651029 38 S 11.270707 7.342092 2.617545 39 Au 7.097829 13.497970 8.282725 40 Au 5.513570 9.292770 5.678187 41 S 3.848533 7.876506 4.617110 42 S 6.781761 15.650235 9.389845 43 Au 5.565972 6.416839 9.824818 44 Au 5.621828 6.431688 4.103616 45 Au 9.068078 15.553115 9.894039 46 Au 9.131557 15.566074 4.090758 47 Au 15.245011 7.997643 9.939127 48 Au 15.289226 8.017541 4.120180 49 Au 11.002548 5.289454 3.748471 50 S 10.820036 3.123235 4.672494 51 Au 11.054525 3.411368 6.988961 52 Au 10.526705 5.218573 10.262872 53 S 11.380498 3.238411 9.306259 54 Au 13.612118 13.227288 3.792772 55 S 15.558199 14.155533 4.751116 56 Au 15.173896 14.234471 7.063647 57 Au 13.858587 12.850679 10.286212 58 S 15.156871 14.603630 9.382607 59 Au 5.459778 11.496155 3.728454 60 S 3.690715 12.761605 4.643925 61 Au 3.782213 12.380156 6.959757 62 Au 5.554691 11.894990 10.219074 63 S 3.412067 12.156239 9.266822 64 Au 10.006051 9.986329 6.994842 65 C 3.335010 8.516692 2.967600 66 C 6.847836 3.293174 4.057490 67 C 2.724438 8.203321 9.707940 68 C 7.175289 3.779730 10.991367 69 C 2.855527 13.841449 9.744907 70 C 2.154424 11.872175 4.167829 71 C 8.064453 11.441838 1.664216 72 C 7.480191 10.133886 12.280319 73 C 6.006772 15.475190 11.052141 74 C 12.079373 17.075946 10.052006 75 C 12.094428 16.561300 3.024811 76 C 5.808517 16.097250 3.985504 77 C 12.329262 10.978584 1.705733 78 C 15.544756 15.931088 4.281898 79 C 16.894261 14.243311 9.854696 80 C 11.356638 12.010752 12.314338 81 C 16.776146 10.692486 11.038830 82 C 15.096765 4.644013 10.071888 83 C 14.612246 5.008135 2.973975 84 C 17.377227 10.667055 4.080329 85 C 9.704730 7.555409 1.683070 86 C 12.366665 2.244314 4.214311 87 C 10.208114 1.903864 9.782015 88 C 11.074099 7.792380 12.307262 89 H 3.142895 7.660062 2.311114 90 H 4.104585 9.161973 2.531000 91 H 2.408479 9.085703 3.108634 92 H 6.375033 3.303892 5.044986 93 H 7.748681 2.666854 4.078388 94 H 6.143694 2.916246 3.304772 95 H 2.178063 7.555841 10.405559 96 H 2.721560 7.765755 8.704183 97 H 2.269094 9.201194 9.687299 98 H 7.539364 2.753855 10.859388 99 H 6.295461 3.774109 11.646622 100 H 7.966224 4.400061 11.427355 101 H 2.795916 13.876335 10.839466 102 H 1.860726 13.999489 9.309659 103 H 3.550616 14.600611 9.374034 104 H 2.152581 10.855671 4.573839 105 H 2.103511 11.850278 3.072207 106 H 1.302910 12.436947 4.569103 107 H 7.438747 11.812175 0.842943 108 H 8.941116 10.922966 1.258555 109 H 8.391857 12.275020 2.293164 110 H 8.472097 9.915615 12.696813 111 H 7.169046 9.310660 11.628694 112 H 6.755285 10.265130 13.094484 113 H 6.199681 14.485397 11.480521 114 H 4.926306 15.627172 10.939848 115 H 6.418781 16.255556 11.703925 116 H 11.772810 17.397860 9.050603 117 H 13.168242 16.942292 10.088866 118 H 11.759295 17.808551 10.804611 119 H 11.418355 17.077497 2.332611 120 H 12.376314 15.583212 2.619449 121 H 12.991524 17.173117 3.181558 122 H 4.810545 15.642435 3.981346 123 H 5.864919 16.893311 3.232511 124 H 6.034801 16.499705 4.978434 125 H 13.060367 11.334458 0.968939 126 H 11.466790 10.533790 1.192814 127 H 12.792800 10.231005 2.357045 128 H 15.556906 15.991753 3.186571 129 H 16.453452 16.389981 4.691693 130 H 14.659660 16.431543 4.685028 131 H 17.518293 15.062993 9.475831 132 H 17.222735 13.292264 9.424757 133 H 16.945459 14.210550 10.949991 134 H 10.703507 11.246878 12.753090 135 H 10.769677 12.662950 11.661929 136 H 11.830571 12.599239 13.108578 137 H 17.435773 11.553663 10.882951 138 H 17.277631 9.958133 11.680999 139 H 15.837162 11.019888 11.498090 140 H 15.561441 4.783710 9.090885 141 H 14.449730 3.758631 10.061884 142 H 15.867199 4.544052 10.845628 143 H 14.491912 3.927824 3.117344 144 H 15.489544 5.197850 2.343417 145 H 13.713489 5.422933 2.505093 146 H 17.471260 11.759900 4.047466 147 H 18.067018 10.206914 3.361822 148 H 17.582922 10.302928 5.092060 149 H 9.705015 6.834177 0.857201 150 H 9.696894 8.577466 1.286351 151 H 8.827693 7.401395 2.318511 152 H 12.432334 2.219392 3.118990 153 H 12.293804 1.221552 4.606183 154 H 13.240540 2.745083 4.642223 155 H 10.157898 1.870211 10.877015 156 H 10.612830 0.958642 9.398449 157 H 9.216475 2.088746 9.357900 158 H 11.921475 7.991176 11.643329 159 H 11.368019 7.079241 13.088083 160 H 10.741541 8.732356 12.766756 ---------------------------------------------------------------------- Energy is -20.833278434 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.297 4.544 Dihedral: 7 39 9 40 -5.963 -5.496 Dihedral: 40 9 31 10 5.937 5.258 Dihedral: 10 31 23 28 -5.807 -5.341 Dihedral: 28 23 12 14 5.576 4.829 Dihedral: 14 12 6 13 -5.811 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 241 -18979.0156885 -0.0000345 0.000883 0.010672 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623033Ha -20.4406234Ha 1.44E-02 225.4m 1 Ef -18978.616333Ha -20.4339231Ha 1.12E-02 225.4m 2 Ef -18978.623926Ha -20.4415160Ha 2.49E-03 225.5m 3 Ef -18978.623221Ha -20.4408112Ha 1.23E-03 225.5m 4 Ef -18978.623111Ha -20.4407011Ha 8.37E-04 225.6m 5 Ef -18978.623073Ha -20.4406627Ha 5.76E-04 225.6m 6 Ef -18978.623070Ha -20.4406602Ha 9.05E-05 225.7m 7 Ef -18978.623091Ha -20.4406808Ha 3.75E-05 225.7m 8 Ef -18978.623095Ha -20.4406847Ha 1.84E-05 225.8m 9 Ef -18978.623096Ha -20.4406860Ha 1.04E-05 225.8m 10 Ef -18978.623097Ha -20.4406874Ha 4.60E-06 225.9m 11 Ef -18978.623098Ha -20.4406882Ha 2.18E-06 225.9m 12 Ef -18978.623099Ha -20.4406887Ha 9.37E-07 226.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16921Ha -4.605eV Energy of Lowest Unoccupied Molecular Orbital: -0.11550Ha -3.143eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.719026 21.101342 17.649391 -0.000105 -0.000081 0.000081 df S 14.374628 22.144219 21.473616 -0.000204 -0.000031 -0.000223 df Au 15.851318 18.604628 8.762149 0.000409 -0.000100 -0.000405 df S 13.397907 19.295928 4.939496 -0.000146 -0.000049 0.000306 df Au 18.025151 24.293064 13.227486 -0.000101 0.000469 -0.000366 df Au 21.884249 26.614751 16.149233 0.001396 0.003413 0.000236 df Au 13.684971 25.325962 10.308539 -0.001865 0.003028 -0.000236 df Au 14.636914 15.434411 13.214230 -0.000432 -0.000161 -0.000016 df Au 10.694547 17.633064 16.066883 -0.003451 -0.000602 0.000265 df Au 16.004991 11.161209 10.318664 -0.001484 -0.002820 -0.000332 df Au 23.321015 22.507714 13.256609 0.000180 -0.000202 0.000063 df Au 27.339238 20.303007 15.720373 -0.003939 -0.000371 0.000162 df Au 21.996324 26.911978 10.815414 -0.001145 -0.003198 -0.000142 df Au 27.046997 20.240808 10.382378 0.003431 0.000279 0.000043 df Au 13.542817 20.936157 13.173339 -0.000161 0.000078 0.000185 df S 8.376098 15.877404 19.554894 -0.000156 -0.000106 -0.000163 df S 29.603700 19.393247 6.722390 0.000016 0.000066 0.000109 df Au 24.025876 16.918989 13.268372 0.000089 -0.000050 -0.000019 df Au 21.862389 19.606517 17.682979 -0.000184 0.000099 -0.000033 df S 23.952318 21.042412 21.517277 0.000146 0.000037 0.000079 df Au 20.231991 21.660251 8.776755 -0.000235 -0.000351 -0.000212 df S 22.134710 23.478779 5.008461 0.000062 0.000053 -0.000007 df Au 24.111873 12.420215 16.147746 0.002399 -0.002654 0.000498 df S 21.255922 30.982526 8.793160 0.000197 0.000076 -0.000194 df S 21.409688 29.215485 19.832869 0.000091 0.000162 0.000247 df Au 19.824533 13.223037 13.243213 -0.000067 -0.000009 0.000156 df S 26.532712 11.479432 19.878608 -0.000029 0.000373 -0.000037 df Au 24.312700 12.190240 10.806009 -0.002224 0.002308 -0.000197 df S 28.205073 10.885566 8.742817 0.000233 -0.000037 0.000203 df S 31.144854 18.724719 17.762830 0.000442 -0.000332 0.000162 df Au 15.877580 10.850494 15.661144 0.001770 0.002901 0.000101 df S 12.594580 8.322398 17.642917 0.000144 -0.000317 0.000162 df S 13.924861 9.398895 6.686449 -0.000326 -0.000140 -0.000057 df S 13.224882 27.941834 6.622175 -0.000230 0.000138 -0.000147 df Au 17.992083 15.906762 17.672663 0.000286 0.000152 0.000224 df S 18.227825 13.398323 21.528937 -0.000243 -0.000005 -0.000275 df Au 20.698094 16.326805 8.787813 -0.000132 -0.000055 0.000181 df S 21.296831 13.874531 4.946262 0.000172 0.000194 -0.000309 df Au 13.412294 25.508362 15.652611 0.001864 -0.002897 0.000067 df Au 10.419833 17.560899 10.730950 0.003094 0.000632 -0.000105 df S 7.275540 14.884383 8.725139 -0.000218 0.000013 -0.000050 df S 12.817266 29.574325 17.745077 -0.000013 0.000306 -0.000008 df Au 10.513287 12.126189 18.561944 -0.000159 0.000150 0.000103 df Au 10.625780 12.150970 7.757003 0.000045 -0.000041 -0.000104 df Au 17.137758 29.394681 18.692660 -0.000549 0.000005 -0.000051 df Au 17.252860 29.418959 7.734530 0.000347 0.000134 -0.000161 df Au 28.810825 15.107875 18.781231 0.000096 -0.000208 0.000176 df Au 28.896536 15.154097 7.788508 -0.000079 -0.000035 -0.000116 df Au 20.792307 9.995633 7.082081 -0.000031 -0.000031 -0.000193 df S 20.448385 5.903233 8.830236 0.000138 -0.000135 0.000380 df Au 20.888172 6.448564 13.206032 0.000060 0.000052 -0.000123 df Au 19.892107 9.861817 19.393785 0.000127 -0.000101 0.000127 df S 21.503547 6.121010 17.583659 -0.000198 0.000035 -0.000440 df Au 25.722341 24.996361 7.165704 0.000233 0.000061 -0.000022 df S 29.398496 26.751129 8.976758 -0.000205 -0.000027 0.000193 df Au 28.677131 26.897981 13.347018 0.000002 -0.000047 -0.000186 df Au 26.186767 24.282324 19.434982 -0.000063 -0.000074 -0.000031 df S 28.644205 27.592443 17.730088 0.000263 -0.000039 0.000315 df Au 10.317864 21.723617 7.044871 0.000229 -0.000005 -0.000061 df S 6.973230 24.112413 8.776784 -0.000041 0.000059 -0.000192 df Au 7.146603 23.392623 13.152901 0.000161 -0.000091 0.000158 df Au 10.496773 22.477864 19.311088 -0.000209 -0.000125 0.000048 df S 6.447545 22.974006 17.512099 0.000347 -0.000177 0.000083 df Au 18.910595 18.872087 13.218111 0.000521 0.000068 0.000056 df C 6.307822 16.090880 5.606937 -0.000002 -0.000019 -0.000203 df C 12.937684 6.218759 7.675413 0.000109 0.000130 -0.000044 df C 5.141989 15.503546 18.339267 0.000162 0.000036 0.000115 df C 13.560178 7.146233 20.772105 0.000063 0.000160 -0.000114 df C 5.397469 26.158276 18.413208 -0.000033 0.000518 -0.000045 df C 4.071188 22.431901 7.876977 0.000124 -0.000214 0.000168 df C 15.240049 21.622392 3.143269 -0.000026 -0.000041 -0.000053 df C 14.134659 19.150130 23.207005 -0.000060 0.000585 -0.000125 df C 11.355158 29.242720 20.886216 0.000061 -0.000121 -0.000135 df C 22.830261 32.272406 18.990533 0.000102 0.000053 0.000065 df C 22.852599 31.292291 5.716156 -0.000153 -0.000117 0.000130 df C 10.971277 30.422248 7.538738 -0.000102 -0.000051 -0.000018 df C 23.300916 20.744896 3.222974 -0.000119 0.000090 0.000126 df C 29.370013 30.105974 8.091739 -0.000169 -0.000190 0.000138 df C 31.927017 26.911901 18.620722 0.000057 -0.000155 -0.000117 df C 21.461953 22.696714 23.272688 -0.000230 0.000101 0.000274 df C 31.697933 20.203036 20.863137 0.000095 0.000166 0.000016 df C 28.531913 8.770558 19.027111 0.000140 -0.000099 0.000176 df C 27.612563 9.467860 5.619857 -0.000147 -0.000060 -0.000152 df C 32.843165 20.160261 7.715637 -0.000147 0.000003 -0.000034 df C 18.338219 14.277909 3.179114 -0.000397 0.000003 -0.000188 df C 23.373300 4.243041 7.965321 0.000415 0.000022 -0.000232 df C 19.288017 3.599916 18.485107 -0.000791 -0.000620 0.000331 df C 20.927433 14.725266 23.258740 -0.000193 -0.000060 -0.000034 df H 5.943813 14.470408 4.367970 0.000183 -0.000016 -0.000076 df H 7.763356 17.308646 4.780444 -0.000166 -0.000025 0.000096 df H 4.557003 17.168087 5.870000 0.000109 -0.000005 -0.000058 df H 12.048488 6.242265 9.543253 -0.000185 -0.000130 -0.000022 df H 14.639436 5.034602 7.711967 0.000006 0.000002 -0.000034 df H 11.603505 5.507920 6.255786 0.000094 0.000138 -0.000132 df H 4.109783 14.279186 19.656807 -0.000019 0.000048 0.000130 df H 5.137888 14.678000 16.442184 0.000023 -0.000148 0.000032 df H 4.282358 17.389439 18.302814 -0.000076 -0.000034 0.000153 df H 14.253343 5.209767 20.523194 -0.000149 0.000065 0.000020 df H 11.895750 7.130539 22.007878 0.000021 0.000296 0.000144 df H 15.049733 8.322210 21.599105 0.000111 -0.000305 0.000026 df H 5.282022 26.226001 20.482103 0.000040 -0.000282 0.000048 df H 3.518318 26.457263 17.587971 -0.000105 -0.000098 -0.000068 df H 6.712560 27.593007 17.713317 0.000045 -0.000114 -0.000054 df H 4.068079 20.510124 8.642916 0.000048 -0.000254 0.000095 df H 3.974211 22.391971 5.806357 -0.000002 0.000346 -0.000118 df H 2.461776 23.498254 8.635984 -0.000281 0.000009 0.000075 df H 14.059041 22.319260 1.588620 0.000060 0.000039 0.000097 df H 16.898423 20.641727 2.380123 -0.000200 -0.000180 -0.000024 df H 15.856311 23.198931 4.330807 -0.000164 -0.000041 -0.000201 df H 16.008934 18.738465 23.995070 0.000398 -0.000014 0.000200 df H 13.547375 17.593478 21.976419 -0.000189 -0.000292 -0.000200 df H 12.764301 19.398982 24.744977 -0.000290 -0.000098 0.000438 df H 11.722858 27.373604 21.697596 0.000111 -0.000097 -0.000025 df H 9.312611 29.526431 20.675565 -0.000185 0.000101 0.000268 df H 12.132582 30.719419 22.116799 0.000253 0.000059 0.000139 df H 22.253056 32.876928 17.096457 -0.000138 -0.000054 -0.000285 df H 24.887943 32.020573 19.063551 0.000243 -0.000200 0.000074 df H 22.223492 33.659383 20.409529 -0.000193 -0.000014 0.000567 df H 21.576949 32.270258 4.407468 -0.000195 0.000024 -0.000177 df H 23.381956 29.442819 4.949901 0.000022 0.000177 -0.000006 df H 24.549277 32.446893 6.010621 -0.000049 0.000192 -0.000238 df H 9.085575 29.562182 7.527592 0.000012 0.000012 -0.000279 df H 11.078912 31.929556 6.118844 0.000043 -0.000202 -0.000042 df H 11.400526 31.177439 9.416837 0.000281 0.000103 -0.000080 df H 24.683784 21.416467 1.831670 0.000321 -0.000024 0.000440 df H 21.671453 19.904095 2.254245 -0.000202 0.000299 -0.000125 df H 24.177075 19.334669 4.455948 0.000128 0.000148 -0.000373 df H 29.393942 30.221675 6.021367 0.000073 -0.000030 -0.000309 df H 31.086430 30.974723 8.867852 0.000163 0.000036 0.000073 df H 27.695627 31.051299 8.852309 0.000042 0.000062 0.000152 df H 33.106279 28.461801 17.906368 0.000173 0.000137 -0.000144 df H 32.550172 25.115796 17.806990 -0.000204 -0.000018 -0.000096 df H 32.024630 26.847250 20.690449 -0.000225 0.000092 0.000078 df H 20.228165 21.252728 24.102499 0.000292 -0.000085 -0.000204 df H 20.350994 23.929735 22.041444 0.000362 -0.000236 0.000176 df H 22.358868 23.808630 24.772989 -0.000112 -0.000171 -0.000322 df H 32.939856 21.834326 20.570079 0.000055 0.000042 0.000014 df H 32.650142 18.814528 22.072369 -0.000184 -0.000056 -0.000011 df H 29.922812 20.814796 21.734603 -0.000044 -0.000073 -0.000033 df H 29.410826 9.035474 17.173385 -0.000010 0.000057 0.000208 df H 27.308774 7.097038 19.005952 0.000013 0.000269 0.000079 df H 29.988121 8.580846 20.489606 -0.000152 0.000308 0.000053 df H 27.378533 7.427303 5.889022 -0.000044 -0.000039 -0.000084 df H 29.272574 9.822423 4.430858 -0.000236 0.000231 -0.000029 df H 25.918377 10.256475 4.731106 0.000000 -0.000269 -0.000244 df H 33.020796 22.225524 7.652515 0.000026 -0.000007 -0.000117 df H 34.148107 19.290326 6.359133 -0.000047 0.000040 -0.000196 df H 33.228900 19.472175 9.628001 -0.000088 0.000056 0.000043 df H 18.341392 12.915176 1.618153 0.000373 0.000110 0.000063 df H 18.324046 16.209474 2.429211 0.000109 -0.000143 0.000119 df H 16.679019 13.987116 4.378101 -0.000163 -0.000011 -0.000103 df H 23.498168 4.198654 5.895868 0.000118 0.000051 -0.000260 df H 23.234629 2.310378 8.704384 0.000079 -0.000134 0.000109 df H 25.023957 5.187936 8.776127 -0.000234 -0.000121 0.000122 df H 19.195073 3.539141 20.554522 -0.000037 0.000095 -0.000081 df H 20.052458 1.814008 17.759243 0.000217 0.000230 -0.000025 df H 17.414113 3.949551 17.683778 0.000386 0.000080 0.000061 df H 22.528903 15.101104 22.004143 0.000401 0.000094 -0.000197 df H 21.484153 13.378601 24.735011 0.000185 -0.000248 0.000284 df H 20.297271 16.502003 24.125453 -0.000177 0.000462 0.000396 df binding energy -20.8333116Ha -566.90350eV -13073.362kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8473095Ha Electrostatic = -0.2397169Ha Exchange-correlation = 7.3404153Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3926229Ha ===================== Total DFT-D energy = -18979.0157217Ha Total Energy Binding E Time Iter Ef -18979.015722Ha -20.8333116Ha 226.2m 14 Df binding energy extrapolated to T=0K -20.8333116 Ha -566.90350 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 242 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.847328 11.166349 9.339656 2 S 7.606725 11.718216 11.363348 3 Au 8.388156 9.845145 4.636730 4 S 7.089867 10.210965 2.613868 5 Au 9.538499 12.855336 6.999684 6 Au 11.580646 14.083920 8.545806 7 Au 7.241775 13.401922 5.455044 8 Au 7.745521 8.167539 6.992669 9 Au 5.659311 9.331015 8.502228 10 Au 8.469476 5.906257 5.460402 11 Au 12.340950 11.910569 7.015095 12 Au 14.467302 10.743889 8.318863 13 Au 11.639953 14.241205 5.723271 14 Au 14.312654 10.710974 5.494118 15 Au 7.166550 11.078937 6.971031 16 S 4.432440 8.401961 10.348004 17 S 15.665603 10.262464 3.557336 18 Au 12.713946 8.953144 7.021320 19 Au 11.569078 10.375322 9.357429 20 S 12.675021 11.135165 11.386453 21 Au 10.706309 11.462111 4.644459 22 S 11.713184 12.424435 2.650363 23 Au 12.759454 6.572495 8.545019 24 S 11.248150 16.395246 4.653140 25 S 11.329519 15.460169 10.495102 26 Au 10.490691 6.997330 7.008007 27 S 14.040507 6.074654 10.519306 28 Au 12.865727 6.450797 5.718294 29 S 14.925482 5.760394 4.626499 30 S 16.481147 9.908695 9.399685 31 Au 8.402054 5.741834 8.287520 32 S 6.664765 4.404023 9.336230 33 S 7.368719 4.973681 3.538317 34 S 6.998306 14.786182 3.504304 35 Au 9.521000 8.417496 9.351970 36 S 9.645749 7.090087 11.392623 37 Au 10.952960 8.639773 4.650311 38 S 11.269797 7.342085 2.617449 39 Au 7.097480 13.498444 8.283005 40 Au 5.513938 9.292827 5.678574 41 S 3.850050 7.876476 4.617145 42 S 6.782605 15.650059 9.390290 43 Au 5.563392 6.416903 9.822558 44 Au 5.622921 6.430016 4.104829 45 Au 9.068911 15.554996 9.891730 46 Au 9.129820 15.567843 4.092937 47 Au 15.246032 7.994743 9.938599 48 Au 15.291388 8.019203 4.121501 49 Au 11.002815 5.289461 3.747676 50 S 10.820819 3.123857 4.672760 51 Au 11.053544 3.412433 6.988331 52 Au 10.526450 5.218649 10.262749 53 S 11.379187 3.239099 9.304871 54 Au 13.611676 13.227505 3.791927 55 S 15.557014 14.156088 4.750296 56 Au 15.175284 14.233799 7.062938 57 Au 13.857441 12.849652 10.284550 58 S 15.157860 14.601292 9.382358 59 Au 5.459978 11.495643 3.727985 60 S 3.690074 12.759739 4.644474 61 Au 3.781819 12.378843 6.960216 62 Au 5.554653 11.894773 10.218988 63 S 3.411894 12.157320 9.267003 64 Au 10.007056 9.986678 6.994723 65 C 3.337956 8.514927 2.967063 66 C 6.846328 3.290825 4.061654 67 C 2.721023 8.204123 9.704722 68 C 7.175737 3.781623 10.992125 69 C 2.856218 13.842364 9.743850 70 C 2.154380 11.870451 4.168317 71 C 8.064687 11.442077 1.663346 72 C 7.479739 10.133812 12.280618 73 C 6.008891 15.474581 11.052510 74 C 12.081254 17.077822 10.049357 75 C 12.093075 16.559167 3.024859 76 C 5.805750 16.098760 3.989328 77 C 12.330314 10.977726 1.705525 78 C 15.541942 15.931395 4.281964 79 C 16.895050 14.241165 9.853662 80 C 11.357177 12.010584 12.315376 81 C 16.773824 10.690986 11.040297 82 C 15.098438 4.641180 10.068713 83 C 14.611939 5.010176 2.973900 84 C 17.379855 10.668351 4.082939 85 C 9.704168 7.555544 1.682315 86 C 12.368618 2.245321 4.215066 87 C 10.206779 1.904994 9.781897 88 C 11.074321 7.792275 12.307995 89 H 3.145330 7.657410 2.311430 90 H 4.108191 9.159341 2.529702 91 H 2.411462 9.084960 3.106270 92 H 6.375785 3.303264 5.050072 93 H 7.746856 2.664196 4.080997 94 H 6.140311 2.914666 3.310419 95 H 2.174803 7.556220 10.401934 96 H 2.718853 7.767263 8.700829 97 H 2.266127 9.202095 9.685432 98 H 7.542544 2.756890 10.860407 99 H 6.294960 3.773319 11.646068 100 H 7.963976 4.403924 11.429754 101 H 2.795126 13.878202 10.838662 102 H 1.861814 14.000581 9.307153 103 H 3.552134 14.601591 9.373484 104 H 2.152735 10.853490 4.573634 105 H 2.103062 11.849321 3.072592 106 H 1.302716 12.434741 4.569966 107 H 7.439724 11.810844 0.840661 108 H 8.942260 10.923131 1.259507 109 H 8.390799 12.276346 2.291764 110 H 8.471563 9.915969 12.697644 111 H 7.168962 9.310067 11.629420 112 H 6.754577 10.265499 13.094478 113 H 6.203469 14.485488 11.481873 114 H 4.928022 15.624714 10.941038 115 H 6.420286 16.256016 11.703706 116 H 11.775810 17.397721 9.047056 117 H 13.170132 16.944557 10.087997 118 H 11.760165 17.811778 10.800258 119 H 11.418030 17.076685 2.332331 120 H 12.373198 15.580469 2.619375 121 H 12.990918 17.170156 3.180684 122 H 4.807879 15.643633 3.983430 123 H 5.862708 16.896393 3.237953 124 H 6.032899 16.498390 4.983176 125 H 13.062096 11.333106 0.969278 126 H 11.468039 10.532793 1.192895 127 H 12.793957 10.231466 2.357986 128 H 15.554604 15.992622 3.186370 129 H 16.450230 16.391117 4.692665 130 H 14.655895 16.431640 4.684440 131 H 17.519089 15.061336 9.475642 132 H 17.224809 13.290707 9.423053 133 H 16.946704 14.206953 10.948914 134 H 10.704284 11.246459 12.754493 135 H 10.769282 12.663071 11.663830 136 H 11.831803 12.598985 13.109301 137 H 17.431021 11.554227 10.885217 138 H 17.277711 9.956220 11.680195 139 H 15.834470 11.014716 11.501456 140 H 15.563539 4.781367 9.087764 141 H 14.451181 3.755591 10.057517 142 H 15.869030 4.540788 10.842632 143 H 14.488096 3.930359 3.116336 144 H 15.490379 5.197802 2.344709 145 H 13.715414 5.427493 2.503593 146 H 17.473853 11.761241 4.049537 147 H 18.070400 10.208001 3.365108 148 H 17.583976 10.304231 5.094919 149 H 9.705847 6.834417 0.856290 150 H 9.696668 8.577684 1.285483 151 H 8.826157 7.401663 2.316791 152 H 12.434695 2.221832 3.119959 153 H 12.295236 1.222599 4.606162 154 H 13.242108 2.745338 4.644127 155 H 10.157595 1.872833 10.876984 156 H 10.611304 0.959932 9.397786 157 H 9.215152 2.090013 9.357852 158 H 11.921782 7.991160 11.644091 159 H 11.368924 7.079651 13.089204 160 H 10.740853 8.732484 12.766640 ---------------------------------------------------------------------- Energy is -20.833311645 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.322 4.544 Dihedral: 7 39 9 40 -5.932 -5.496 Dihedral: 40 9 31 10 5.917 5.258 Dihedral: 10 31 23 28 -5.838 -5.341 Dihedral: 28 23 12 14 5.573 4.829 Dihedral: 14 12 6 13 -5.803 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 242 -18979.0157217 -0.0000332 0.000791 0.014294 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623069Ha -20.4406592Ha 1.44E-02 226.3m 1 Ef -18978.616361Ha -20.4339506Ha 1.12E-02 226.3m 2 Ef -18978.623952Ha -20.4415419Ha 2.49E-03 226.4m 3 Ef -18978.623254Ha -20.4408437Ha 1.23E-03 226.4m 4 Ef -18978.623143Ha -20.4407328Ha 8.35E-04 226.5m 5 Ef -18978.623105Ha -20.4406949Ha 5.76E-04 226.5m 6 Ef -18978.623102Ha -20.4406924Ha 9.05E-05 226.6m 7 Ef -18978.623123Ha -20.4407129Ha 3.75E-05 226.6m 8 Ef -18978.623127Ha -20.4407167Ha 1.84E-05 226.7m 9 Ef -18978.623128Ha -20.4407181Ha 1.04E-05 226.7m 10 Ef -18978.623129Ha -20.4407194Ha 4.70E-06 226.8m 11 Ef -18978.623130Ha -20.4407202Ha 2.23E-06 226.8m 12 Ef -18978.623131Ha -20.4407208Ha 9.54E-07 226.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16922Ha -4.605eV Energy of Lowest Unoccupied Molecular Orbital: -0.11546Ha -3.142eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.719940 21.102131 17.648814 -0.000072 -0.000071 0.000010 df S 14.375628 22.142916 21.474248 -0.000117 -0.000062 -0.000140 df Au 15.852270 18.607499 8.762167 0.000437 -0.000072 -0.000280 df S 13.398765 19.295763 4.937618 -0.000132 -0.000075 0.000173 df Au 18.024037 24.293292 13.226334 -0.000150 0.000444 -0.000413 df Au 21.882781 26.614324 16.151523 0.001403 0.003396 0.000280 df Au 13.683859 25.324447 10.308584 -0.001825 0.002984 -0.000175 df Au 14.638325 15.437226 13.214682 -0.000406 -0.000057 -0.000032 df Au 10.693359 17.632761 16.066507 -0.003466 -0.000643 0.000299 df Au 16.003034 11.164367 10.318377 -0.001451 -0.002707 -0.000276 df Au 23.320963 22.509337 13.258915 0.000231 -0.000152 0.000161 df Au 27.338131 20.302942 15.720693 -0.003955 -0.000302 0.000192 df Au 21.995601 26.912039 10.815727 -0.001140 -0.003191 -0.000165 df Au 27.044623 20.244580 10.380560 0.003377 0.000293 0.000005 df Au 13.544545 20.934410 13.173679 -0.000092 -0.000104 0.000118 df S 8.369391 15.878515 19.550381 0.000144 -0.000076 -0.000080 df S 29.609705 19.395709 6.725653 -0.000030 -0.000075 0.000141 df Au 24.026721 16.918605 13.265128 0.000123 -0.000058 -0.000094 df Au 21.862210 19.605853 17.683035 -0.000209 0.000117 -0.000077 df S 23.952359 21.043862 21.518333 0.000174 0.000276 0.000224 df Au 20.233503 21.662241 8.775495 -0.000233 -0.000341 -0.000251 df S 22.133907 23.478086 5.004161 -0.000096 0.000045 -0.000111 df Au 24.114520 12.420665 16.147559 0.002587 -0.002701 0.000773 df S 21.254796 30.981262 8.791870 0.000321 0.000072 -0.000306 df S 21.413296 29.221453 19.831823 0.000209 0.000284 0.000262 df Au 19.823957 13.221710 13.241833 -0.000188 -0.000100 0.000042 df S 26.535512 11.472381 19.873806 -0.000037 0.000500 -0.000224 df Au 24.311511 12.189542 10.804275 -0.002240 0.002280 -0.000244 df S 28.203618 10.887441 8.739535 0.000134 -0.000256 -0.000102 df S 31.140675 18.723123 17.766433 0.000431 -0.000340 0.000210 df Au 15.876392 10.851908 15.662304 0.001729 0.002841 0.000179 df S 12.595148 8.325226 17.645864 0.000220 -0.000287 0.000213 df S 13.923507 9.392605 6.688191 -0.000398 0.000176 -0.000221 df S 13.219471 27.946104 6.625047 -0.000133 0.000058 -0.000281 df Au 17.990136 15.906432 17.673092 0.000182 0.000134 0.000273 df S 18.229332 13.398774 21.529565 -0.000203 -0.000015 -0.000355 df Au 20.698014 16.328434 8.786283 -0.000112 -0.000035 0.000114 df S 21.294835 13.874255 4.946520 0.000109 0.000081 -0.000237 df Au 13.411161 25.508600 15.653388 0.001804 -0.002737 0.000178 df Au 10.421026 17.560845 10.730616 0.003102 0.000622 -0.000070 df S 7.279153 14.884185 8.723096 -0.000213 0.000092 -0.000144 df S 12.819540 29.572413 17.747075 0.000038 0.000210 0.000129 df Au 10.508516 12.128140 18.558297 -0.000190 0.000199 0.000035 df Au 10.628400 12.147287 7.758966 0.000183 -0.000138 -0.000115 df Au 17.141010 29.397320 18.688392 -0.000658 0.000007 -0.000167 df Au 17.248180 29.420886 7.738599 0.000291 0.000131 -0.000100 df Au 28.811194 15.102203 18.780546 0.000029 -0.000323 0.000196 df Au 28.900491 15.158103 7.790770 -0.000016 0.000233 -0.000126 df Au 20.793156 9.995527 7.080887 0.000064 -0.000007 -0.000218 df S 20.450510 5.904189 8.829836 -0.000047 -0.000005 0.000464 df Au 20.886225 6.450405 13.204947 0.000045 0.000031 -0.000139 df Au 19.890942 9.862516 19.393666 0.000057 -0.000122 0.000142 df S 21.500566 6.122421 17.581925 -0.000259 -0.000008 -0.000443 df Au 25.720726 24.997354 7.163758 0.000343 0.000098 0.000013 df S 29.395858 26.753454 8.974669 -0.000235 -0.000028 0.000153 df Au 28.679587 26.897373 13.345934 0.000079 -0.000029 -0.000154 df Au 26.185173 24.280602 19.432170 -0.000146 -0.000157 -0.000105 df S 28.646493 27.588111 17.729356 0.000178 -0.000121 0.000393 df Au 10.317515 21.721911 7.043888 0.000224 -0.000020 -0.000061 df S 6.971562 24.108253 8.777626 -0.000167 0.000014 -0.000115 df Au 7.145683 23.390534 13.153380 0.000153 -0.000107 0.000159 df Au 10.497336 22.478447 19.311368 -0.000170 -0.000116 0.000054 df S 6.447064 22.977045 17.512471 0.000148 0.000083 -0.000002 df Au 18.911492 18.872803 13.217756 0.000417 0.000070 0.000068 df C 6.315138 16.086963 5.603231 0.000137 -0.000136 0.000146 df C 12.935148 6.213158 7.686499 -0.000011 -0.000312 0.000109 df C 5.134780 15.505672 18.329886 -0.000235 0.000042 -0.000099 df C 13.559968 7.152376 20.776362 0.000142 0.000083 -0.000104 df C 5.400403 26.161157 18.410554 0.000079 -0.000029 -0.000135 df C 4.071058 22.426358 7.878497 0.000184 -0.000055 0.000193 df C 15.240077 21.623085 3.142029 -0.000073 -0.000088 0.000016 df C 14.133235 19.148849 23.207415 -0.000118 0.000353 -0.000021 df C 11.361744 29.240866 20.889370 0.000022 -0.000100 -0.000278 df C 22.834417 32.275365 18.983254 0.000088 -0.000009 0.000032 df C 22.847905 31.287400 5.713582 -0.000150 -0.000126 0.000353 df C 10.965685 30.425505 7.548983 -0.000271 0.000059 0.000064 df C 23.304053 20.742702 3.222560 -0.000098 -0.000098 0.000011 df C 29.363388 30.108550 8.092542 -0.000121 -0.000427 0.000145 df C 31.929134 26.905556 18.618120 -0.000135 0.000007 -0.000142 df C 21.463271 22.697051 23.274076 0.000052 -0.000089 0.000078 df C 31.691803 20.198243 20.868558 0.000087 0.000220 -0.000062 df C 28.534483 8.764654 19.018747 0.000019 0.000115 0.000248 df C 27.611606 9.473969 5.616832 -0.000102 -0.000016 0.000056 df C 32.848149 20.163955 7.723242 -0.000031 0.000056 0.000012 df C 18.337158 14.277433 3.178381 -0.000249 -0.000015 -0.000076 df C 23.378832 4.246410 7.967679 0.000542 -0.000155 -0.000251 df C 19.284035 3.603580 18.483481 -0.000565 -0.000454 0.000297 df C 20.929293 14.725128 23.259638 -0.000061 -0.000043 0.000096 df H 5.950843 14.464477 4.365909 0.000124 -0.000173 -0.000197 df H 7.772413 17.302855 4.775274 0.000003 0.000115 -0.000006 df H 4.563769 17.165860 5.861602 -0.000120 0.000096 -0.000088 df H 12.050017 6.242026 9.556010 -0.000140 -0.000102 -0.000049 df H 14.636494 5.028767 7.721808 -0.000027 0.000058 -0.000031 df H 11.597745 5.502196 6.270080 0.000101 0.000207 -0.000154 df H 4.102226 14.280309 19.645957 0.000021 0.000078 0.000127 df H 5.134107 14.681154 16.432651 0.000071 -0.000137 0.000110 df H 4.275721 17.391562 18.294591 -0.000055 -0.000093 0.000192 df H 14.258102 5.217774 20.529091 -0.000200 0.000114 0.000032 df H 11.893585 7.132742 22.009253 0.000063 0.000304 0.000104 df H 15.044551 8.332664 21.605728 0.000073 -0.000326 0.000012 df H 5.281748 26.232256 20.479842 0.000007 -0.000201 0.000250 df H 3.522094 26.461641 17.582862 -0.000214 -0.000094 -0.000133 df H 6.716863 27.596252 17.711277 0.000186 0.000115 -0.000127 df H 4.069077 20.504113 8.643750 0.000043 -0.000295 0.000102 df H 3.972753 22.386499 5.807980 -0.000029 0.000328 -0.000089 df H 2.461217 23.491154 8.638086 -0.000213 -0.000035 0.000035 df H 14.060406 22.315923 1.584101 -0.000017 0.000042 -0.000013 df H 16.901242 20.643461 2.383048 -0.000146 -0.000236 -0.000028 df H 15.852533 23.202028 4.328979 -0.000119 0.000045 -0.000119 df H 16.006756 18.737776 23.996071 0.000239 0.000076 0.000105 df H 13.546417 17.592816 21.976818 -0.000126 -0.000139 -0.000086 df H 12.762496 19.399167 24.744066 -0.000174 -0.000081 0.000299 df H 11.733002 27.373071 21.702185 0.000105 -0.000082 -0.000010 df H 9.318437 29.521098 20.681507 -0.000182 0.000081 0.000274 df H 12.139278 30.719286 22.117977 0.000305 0.000054 0.000151 df H 22.259011 32.875043 17.087519 -0.000128 -0.000089 -0.000141 df H 24.891924 32.024632 19.059161 0.000174 -0.000169 0.000096 df H 22.226439 33.666207 20.397576 -0.000163 -0.000075 0.000485 df H 21.572731 32.266506 4.404921 -0.000178 0.000083 -0.000240 df H 23.374171 29.436592 4.947534 0.000016 0.000056 -0.000041 df H 24.545617 32.441185 6.005150 -0.000101 0.000250 -0.000258 df H 9.079854 29.565362 7.536144 -0.000046 -0.000026 -0.000311 df H 11.073493 31.936777 6.132819 0.000057 -0.000119 -0.000142 df H 11.397599 31.174246 9.429122 0.000368 0.000084 -0.000021 df H 24.689195 21.413661 1.833326 0.000314 -0.000007 0.000455 df H 21.675667 19.902237 2.252765 -0.000140 0.000419 -0.000015 df H 24.177962 19.334147 4.458766 0.000113 0.000202 -0.000366 df H 29.387501 30.225991 6.022080 0.000041 -0.000017 -0.000356 df H 31.078996 30.978681 8.869748 0.000253 0.000073 0.000123 df H 27.687546 31.053051 8.852677 -0.000117 0.000211 0.000169 df H 33.109295 28.455627 17.905809 0.000212 0.000074 -0.000126 df H 32.554015 25.110451 17.802627 -0.000062 -0.000070 -0.000077 df H 32.028804 26.837555 20.687594 -0.000156 0.000041 0.000030 df H 20.228664 21.253272 24.104639 0.000137 -0.000205 -0.000119 df H 20.350819 23.931418 22.044363 0.000215 -0.000110 0.000085 df H 22.361481 23.808442 24.774712 0.000002 -0.000094 -0.000211 df H 32.928891 21.834037 20.578065 0.000110 0.000148 0.000025 df H 32.648822 18.808654 22.073196 -0.000169 -0.000187 -0.000009 df H 29.915751 20.802836 21.743647 -0.000102 -0.000064 0.000017 df H 29.413812 9.031936 17.164983 0.000073 0.000072 0.000059 df H 27.311411 7.090137 18.994720 -0.000138 0.000035 0.000038 df H 29.991653 8.573122 20.481012 0.000037 0.000297 0.000194 df H 27.370802 7.433900 5.882962 -0.000038 -0.000015 -0.000100 df H 29.274071 9.825083 4.430597 -0.000299 0.000241 0.000043 df H 25.921541 10.268359 4.725844 0.000051 -0.000289 -0.000205 df H 33.025176 22.229271 7.659745 0.000022 0.000010 -0.000142 df H 34.155497 19.293791 6.368969 0.000003 0.000022 -0.000234 df H 33.229713 19.475602 9.636227 -0.000160 0.000026 0.000007 df H 18.342570 12.915376 1.616422 0.000407 0.000048 -0.000012 df H 18.321777 16.209589 2.428768 0.000072 -0.000016 0.000043 df H 16.676492 13.985124 4.375683 -0.000290 -0.000021 -0.000053 df H 23.505328 4.203913 5.898817 0.000117 0.000079 -0.000069 df H 23.240985 2.313590 8.704615 0.000130 0.000064 0.000016 df H 25.028912 5.190925 8.779804 -0.000212 -0.000217 0.000046 df H 19.191707 3.543706 20.553233 -0.000035 0.000154 0.000021 df H 20.046217 1.816635 17.757215 0.000198 0.000185 -0.000091 df H 17.409264 3.952955 17.682737 0.000228 0.000030 -0.000004 df H 22.529994 15.100980 22.004869 0.000264 0.000049 -0.000085 df H 21.487015 13.378990 24.735528 0.000215 -0.000168 0.000199 df H 20.298277 16.501676 24.125213 -0.000188 0.000365 0.000298 df binding energy -20.8333459Ha -566.90443eV -13073.383kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8572081Ha Electrostatic = -0.2296894Ha Exchange-correlation = 7.3402545Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3926251Ha ===================== Total DFT-D energy = -18979.0157559Ha Total Energy Binding E Time Iter Ef -18979.015756Ha -20.8333459Ha 227.1m 14 Df binding energy extrapolated to T=0K -20.8333459 Ha -566.90443 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 243 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.847811 11.166767 9.339350 2 S 7.607255 11.717526 11.363682 3 Au 8.388660 9.846664 4.636739 4 S 7.090321 10.210878 2.612875 5 Au 9.537909 12.855457 6.999075 6 Au 11.579869 14.083694 8.547018 7 Au 7.241186 13.401120 5.455068 8 Au 7.746268 8.169028 6.992909 9 Au 5.658682 9.330855 8.502029 10 Au 8.468441 5.907928 5.460250 11 Au 12.340922 11.911428 7.016316 12 Au 14.466716 10.743854 8.319033 13 Au 11.639571 14.241238 5.723436 14 Au 14.311398 10.712970 5.493156 15 Au 7.167465 11.078013 6.971210 16 S 4.428891 8.402548 10.345616 17 S 15.668781 10.263767 3.559062 18 Au 12.714393 8.952940 7.019604 19 Au 11.568983 10.374971 9.357459 20 S 12.675043 11.135932 11.387011 21 Au 10.707109 11.463165 4.643792 22 S 11.712759 12.424068 2.648088 23 Au 12.760854 6.572733 8.544920 24 S 11.247554 16.394578 4.652457 25 S 11.331428 15.463327 10.494549 26 Au 10.490386 6.996628 7.007276 27 S 14.041988 6.070923 10.516765 28 Au 12.865098 6.450428 5.717376 29 S 14.924712 5.761386 4.624763 30 S 16.478935 9.907850 9.401591 31 Au 8.401425 5.742582 8.288134 32 S 6.665065 4.405520 9.337789 33 S 7.368003 4.970353 3.539238 34 S 6.995443 14.788441 3.505824 35 Au 9.519970 8.417321 9.352198 36 S 9.646547 7.090326 11.392955 37 Au 10.952917 8.640635 4.649501 38 S 11.268741 7.341939 2.617586 39 Au 7.096881 13.498570 8.283416 40 Au 5.514570 9.292799 5.678397 41 S 3.851962 7.876371 4.616063 42 S 6.783809 15.649047 9.391348 43 Au 5.560867 6.417935 9.820628 44 Au 5.624307 6.428067 4.105868 45 Au 9.070632 15.556392 9.889471 46 Au 9.127344 15.568862 4.095090 47 Au 15.246227 7.991742 9.938237 48 Au 15.293481 8.021322 4.122698 49 Au 11.003264 5.289405 3.747044 50 S 10.821944 3.124362 4.672548 51 Au 11.052514 3.413407 6.987757 52 Au 10.525833 5.219019 10.262686 53 S 11.377609 3.239846 9.303954 54 Au 13.610822 13.228030 3.790897 55 S 15.555618 14.157318 4.749190 56 Au 15.176584 14.233477 7.062364 57 Au 13.856597 12.848741 10.283062 58 S 15.159071 14.598999 9.381971 59 Au 5.459794 11.494740 3.727465 60 S 3.689192 12.757538 4.644919 61 Au 3.781333 12.377738 6.960469 62 Au 5.554951 11.895082 10.219136 63 S 3.411640 12.158929 9.267200 64 Au 10.007531 9.987057 6.994535 65 C 3.341827 8.512854 2.965102 66 C 6.844985 3.287861 4.067520 67 C 2.717208 8.205248 9.699758 68 C 7.175626 3.784874 10.994377 69 C 2.857770 13.843888 9.742446 70 C 2.154311 11.867517 4.169121 71 C 8.064701 11.442444 1.662690 72 C 7.478986 10.133135 12.280835 73 C 6.012376 15.473600 11.054178 74 C 12.083453 17.079387 10.045506 75 C 12.090591 16.556579 3.023498 76 C 5.802791 16.100484 3.994750 77 C 12.331974 10.976565 1.705306 78 C 15.538436 15.932758 4.282389 79 C 16.896170 14.237807 9.852285 80 C 11.357874 12.010762 12.316111 81 C 16.770580 10.688450 11.043165 82 C 15.099798 4.638055 10.064288 83 C 14.611433 5.013409 2.972300 84 C 17.382492 10.670305 4.086964 85 C 9.703606 7.555292 1.681927 86 C 12.371545 2.247103 4.216314 87 C 10.204672 1.906932 9.781037 88 C 11.075305 7.792202 12.308471 89 H 3.149051 7.654272 2.310340 90 H 4.112984 9.156276 2.526966 91 H 2.415042 9.083782 3.101826 92 H 6.376594 3.303138 5.056823 93 H 7.745299 2.661109 4.086205 94 H 6.137263 2.911637 3.317984 95 H 2.170805 7.556814 10.396193 96 H 2.716852 7.768932 8.695785 97 H 2.262614 9.203218 9.681081 98 H 7.545063 2.761127 10.863527 99 H 6.293814 3.774485 11.646795 100 H 7.961233 4.409456 11.433259 101 H 2.794981 13.881512 10.837465 102 H 1.863812 14.002898 9.304450 103 H 3.554411 14.603308 9.372404 104 H 2.153263 10.850309 4.574076 105 H 2.102291 11.846425 3.073451 106 H 1.302420 12.430983 4.571078 107 H 7.440446 11.809078 0.838270 108 H 8.943752 10.924049 1.261055 109 H 8.388799 12.277984 2.290797 110 H 8.470411 9.915604 12.698174 111 H 7.168455 9.309717 11.629631 112 H 6.753622 10.265597 13.093996 113 H 6.208838 14.485205 11.484302 114 H 4.931104 15.621892 10.944182 115 H 6.423829 16.255946 11.704329 116 H 11.778961 17.396723 9.042326 117 H 13.172239 16.946705 10.085674 118 H 11.761725 17.815390 10.793933 119 H 11.415798 17.074700 2.330984 120 H 12.369079 15.577174 2.618122 121 H 12.988981 17.167136 3.177789 122 H 4.804852 15.645316 3.987956 123 H 5.859840 16.900215 3.245348 124 H 6.031350 16.496700 4.989677 125 H 13.064959 11.331621 0.970154 126 H 11.470269 10.531810 1.192112 127 H 12.794427 10.231190 2.359478 128 H 15.551196 15.994905 3.186747 129 H 16.446296 16.393212 4.693669 130 H 14.651618 16.432567 4.684635 131 H 17.520684 15.058070 9.475346 132 H 17.226843 13.287879 9.420744 133 H 16.948913 14.201822 10.947403 134 H 10.704548 11.246747 12.755626 135 H 10.769190 12.663961 11.665375 136 H 11.833186 12.598885 13.110213 137 H 17.425219 11.554075 10.889443 138 H 17.277013 9.953111 11.680632 139 H 15.830734 11.008387 11.506242 140 H 15.565119 4.779495 9.083318 141 H 14.452576 3.751939 10.051573 142 H 15.870899 4.536701 10.838085 143 H 14.484005 3.933851 3.113129 144 H 15.491171 5.199210 2.344571 145 H 13.717089 5.433782 2.500809 146 H 17.476171 11.763224 4.053362 147 H 18.074311 10.209834 3.370313 148 H 17.584407 10.306045 5.099272 149 H 9.706470 6.834523 0.855374 150 H 9.695467 8.577745 1.285249 151 H 8.824819 7.400609 2.315511 152 H 12.438484 2.224615 3.121519 153 H 12.298599 1.224299 4.606284 154 H 13.244730 2.746919 4.646072 155 H 10.155814 1.875248 10.876303 156 H 10.608001 0.961322 9.396713 157 H 9.212586 2.091814 9.357302 158 H 11.922359 7.991095 11.644475 159 H 11.370439 7.079857 13.089478 160 H 10.741386 8.732311 12.766513 ---------------------------------------------------------------------- Energy is -20.833345875 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.343 4.544 Dihedral: 7 39 9 40 -5.915 -5.496 Dihedral: 40 9 31 10 5.899 5.258 Dihedral: 10 31 23 28 -5.861 -5.341 Dihedral: 28 23 12 14 5.566 4.829 Dihedral: 14 12 6 13 -5.793 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 243 -18979.0157559 -0.0000342 0.000658 0.013646 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623088Ha -20.4406783Ha 1.44E-02 227.2m 1 Ef -18978.616382Ha -20.4339718Ha 1.12E-02 227.2m 2 Ef -18978.623964Ha -20.4415537Ha 2.48E-03 227.3m 3 Ef -18978.623270Ha -20.4408601Ha 1.22E-03 227.3m 4 Ef -18978.623160Ha -20.4407498Ha 8.29E-04 227.4m 5 Ef -18978.623123Ha -20.4407132Ha 5.75E-04 227.4m 6 Ef -18978.623122Ha -20.4407116Ha 9.05E-05 227.5m 7 Ef -18978.623142Ha -20.4407321Ha 3.76E-05 227.5m 8 Ef -18978.623146Ha -20.4407359Ha 1.84E-05 227.5m 9 Ef -18978.623147Ha -20.4407372Ha 1.04E-05 227.6m 10 Ef -18978.623149Ha -20.4407385Ha 4.87E-06 227.6m 11 Ef -18978.623149Ha -20.4407394Ha 2.31E-06 227.7m 12 Ef -18978.623150Ha -20.4407399Ha 9.81E-07 227.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16920Ha -4.604eV Energy of Lowest Unoccupied Molecular Orbital: -0.11542Ha -3.141eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.721505 21.103281 17.648421 -0.000028 -0.000054 -0.000081 df S 14.377579 22.141998 21.475253 -0.000012 -0.000074 -0.000056 df Au 15.852721 18.609810 8.762615 0.000417 -0.000065 -0.000097 df S 13.400253 19.295259 4.935304 -0.000062 -0.000107 0.000012 df Au 18.023295 24.293154 13.225807 -0.000164 0.000381 -0.000448 df Au 21.880968 26.613894 16.154329 0.001394 0.003413 0.000362 df Au 13.683039 25.322621 10.308705 -0.001793 0.002949 -0.000133 df Au 14.640639 15.440355 13.214874 -0.000337 0.000074 -0.000035 df Au 10.693096 17.632334 16.065920 -0.003461 -0.000681 0.000310 df Au 16.001493 11.167335 10.317720 -0.001427 -0.002617 -0.000254 df Au 23.320464 22.511039 13.261166 0.000196 -0.000034 0.000211 df Au 27.337341 20.302670 15.721452 -0.003875 -0.000269 0.000296 df Au 21.995353 26.911597 10.816481 -0.001114 -0.003261 -0.000167 df Au 27.042662 20.248580 10.378867 0.003363 0.000307 -0.000074 df Au 13.547170 20.932643 13.173910 0.000018 -0.000274 0.000037 df S 8.363703 15.879800 19.546284 0.000355 -0.000033 0.000018 df S 29.614984 19.397832 6.728851 -0.000074 -0.000170 0.000156 df Au 24.027144 16.918414 13.261987 0.000135 -0.000122 -0.000169 df Au 21.862666 19.605070 17.683485 -0.000195 0.000150 -0.000073 df S 23.952270 21.044141 21.519755 0.000171 0.000417 0.000305 df Au 20.235149 21.664721 8.774582 -0.000187 -0.000291 -0.000276 df S 22.132351 23.477548 4.999778 -0.000198 0.000041 -0.000154 df Au 24.116598 12.421312 16.146547 0.002711 -0.002725 0.000931 df S 21.253191 30.980401 8.791973 0.000364 0.000089 -0.000299 df S 21.416191 29.226355 19.831173 0.000200 0.000320 0.000223 df Au 19.823466 13.221314 13.240048 -0.000243 -0.000155 -0.000073 df S 26.537688 11.465248 19.869453 -0.000016 0.000489 -0.000327 df Au 24.310035 12.189363 10.802516 -0.002292 0.002280 -0.000259 df S 28.202275 10.888987 8.737088 0.000022 -0.000419 -0.000402 df S 31.136298 18.721812 17.769275 0.000342 -0.000309 0.000208 df Au 15.874918 10.853684 15.663154 0.001644 0.002770 0.000277 df S 12.595568 8.328290 17.647638 0.000255 -0.000141 0.000192 df S 13.922934 9.386699 6.689625 -0.000396 0.000407 -0.000350 df S 13.215120 27.949402 6.628001 0.000008 -0.000004 -0.000357 df Au 17.988190 15.906207 17.672966 0.000074 0.000121 0.000266 df S 18.230199 13.399848 21.530691 -0.000091 -0.000006 -0.000344 df Au 20.698680 16.330340 8.784547 -0.000054 -0.000057 0.000043 df S 21.293420 13.874312 4.946884 -0.000004 -0.000027 -0.000123 df Au 13.409488 25.508300 15.654022 0.001730 -0.002590 0.000293 df Au 10.422440 17.561104 10.730084 0.003098 0.000625 -0.000060 df S 7.282922 14.883584 8.721704 -0.000153 0.000118 -0.000208 df S 12.821668 29.570302 17.747942 0.000010 0.000092 0.000202 df Au 10.505217 12.130141 18.554100 -0.000146 0.000162 -0.000062 df Au 10.631059 12.144336 7.760988 0.000225 -0.000159 -0.000093 df Au 17.144859 29.399190 18.684159 -0.000571 -0.000002 -0.000234 df Au 17.243584 29.421977 7.743485 0.000164 0.000090 -0.000048 df Au 28.810951 15.097425 18.779557 0.000013 -0.000335 0.000190 df Au 28.903918 15.161301 7.793748 0.000026 0.000409 -0.000103 df Au 20.794363 9.995806 7.079773 0.000159 -0.000000 -0.000220 df S 20.451569 5.905754 8.828743 -0.000141 0.000108 0.000386 df Au 20.884031 6.452891 13.204036 0.000019 0.000006 -0.000128 df Au 19.888985 9.863885 19.393555 -0.000026 -0.000141 0.000139 df S 21.498690 6.124856 17.580876 -0.000339 -0.000103 -0.000328 df Au 25.717750 24.998868 7.161240 0.000324 0.000117 0.000012 df S 29.393472 26.754779 8.972123 -0.000199 -0.000058 0.000077 df Au 28.681115 26.896202 13.344927 0.000136 0.000003 -0.000013 df Au 26.183982 24.278374 19.429862 -0.000178 -0.000209 -0.000182 df S 28.647206 27.584119 17.727941 0.000035 -0.000181 0.000354 df Au 10.316752 21.719496 7.042936 0.000136 -0.000010 -0.000016 df S 6.970839 24.104446 8.778808 -0.000244 -0.000036 0.000005 df Au 7.144913 23.387975 13.153810 0.000143 -0.000113 0.000096 df Au 10.498611 22.479887 19.311968 -0.000100 -0.000077 0.000063 df S 6.446441 22.978777 17.513154 -0.000094 0.000326 -0.000079 df Au 18.911927 18.873980 13.217271 0.000241 0.000088 0.000067 df C 6.321394 16.082987 5.600278 0.000184 -0.000192 0.000406 df C 12.932933 6.208392 7.696494 -0.000174 -0.000616 0.000227 df C 5.128803 15.507989 18.321500 -0.000539 -0.000013 -0.000258 df C 13.559300 7.157612 20.779755 0.000155 -0.000011 -0.000034 df C 5.401984 26.162462 18.407865 0.000129 -0.000577 -0.000165 df C 4.070980 22.422622 7.879766 0.000140 0.000130 0.000172 df C 15.239823 21.624356 3.140743 -0.000121 -0.000104 0.000049 df C 14.131893 19.147550 23.207992 -0.000150 -0.000052 0.000146 df C 11.367923 29.240107 20.891769 -0.000032 -0.000016 -0.000265 df C 22.838198 32.277442 18.976386 0.000044 0.000009 0.000004 df C 22.843263 31.283340 5.711512 -0.000112 -0.000030 0.000346 df C 10.961027 30.427652 7.558252 -0.000308 0.000186 0.000125 df C 23.306605 20.740605 3.222207 -0.000049 -0.000204 -0.000182 df C 29.358711 30.110684 8.093420 0.000018 -0.000486 0.000064 df C 31.930050 26.900680 18.615729 -0.000264 0.000203 -0.000124 df C 21.465211 22.697843 23.275989 0.000346 -0.000282 -0.000142 df C 31.686952 20.193276 20.873202 0.000033 0.000204 -0.000083 df C 28.536177 8.759117 19.010388 -0.000138 0.000321 0.000228 df C 27.611528 9.478830 5.614679 -0.000065 -0.000006 0.000274 df C 32.852443 20.167648 7.730272 0.000124 0.000054 0.000031 df C 18.337048 14.276362 3.177379 -0.000036 -0.000035 0.000044 df C 23.382040 4.249809 7.970174 0.000410 -0.000304 -0.000186 df C 19.282398 3.608022 18.481440 -0.000075 -0.000123 0.000152 df C 20.930580 14.724731 23.260604 0.000097 0.000044 0.000243 df H 5.956941 14.458644 4.364689 0.000074 -0.000276 -0.000279 df H 7.780190 17.297126 4.770911 0.000164 0.000222 -0.000093 df H 4.569447 17.162731 5.854720 -0.000273 0.000128 -0.000128 df H 12.052149 6.242241 9.567772 -0.000087 -0.000083 -0.000090 df H 14.633799 5.023297 7.730559 -0.000009 0.000077 -0.000020 df H 11.592006 5.496836 6.283727 0.000094 0.000239 -0.000167 df H 4.096046 14.281258 19.635820 0.000072 0.000100 0.000105 df H 5.130807 14.684856 16.423971 0.000090 -0.000112 0.000198 df H 4.270026 17.393984 18.287232 -0.000062 -0.000087 0.000201 df H 14.262872 5.224853 20.533909 -0.000221 0.000091 0.000052 df H 11.890738 7.133675 22.009354 0.000116 0.000311 0.000060 df H 15.038711 8.342525 21.611793 0.000079 -0.000302 0.000017 df H 5.280359 26.237952 20.477190 -0.000045 -0.000098 0.000338 df H 3.524430 26.463715 17.578418 -0.000228 -0.000088 -0.000137 df H 6.718917 27.598147 17.708262 0.000298 0.000322 -0.000200 df H 4.069282 20.500340 8.644988 0.000051 -0.000287 0.000087 df H 3.971693 22.381791 5.809607 -0.000065 0.000289 0.000025 df H 2.461427 23.486838 8.639235 -0.000060 -0.000130 -0.000042 df H 14.061259 22.313103 1.579916 -0.000057 0.000017 -0.000092 df H 16.904050 20.646915 2.385351 -0.000122 -0.000260 -0.000030 df H 15.847979 23.205311 4.327630 -0.000089 0.000085 -0.000048 df H 16.004010 18.737022 23.997659 -0.000050 0.000198 -0.000037 df H 13.545713 17.592790 21.977133 -0.000022 0.000115 0.000098 df H 12.760557 19.399927 24.742631 0.000011 -0.000057 0.000087 df H 11.742440 27.373736 21.705857 0.000085 -0.000012 -0.000041 df H 9.324121 29.516770 20.686099 -0.000110 0.000040 0.000274 df H 12.145629 30.720136 22.117921 0.000318 -0.000030 0.000104 df H 22.264630 32.872533 17.079413 -0.000079 -0.000126 0.000109 df H 24.895470 32.028092 19.054791 0.000072 -0.000102 0.000105 df H 22.229508 33.672364 20.385431 -0.000079 -0.000197 0.000290 df H 21.568307 32.263364 4.403549 -0.000104 0.000078 -0.000223 df H 23.366148 29.431000 4.946043 0.000010 -0.000064 -0.000067 df H 24.542053 32.435904 6.000635 -0.000172 0.000278 -0.000273 df H 9.074857 29.567481 7.544215 -0.000155 -0.000072 -0.000297 df H 11.068778 31.943077 6.146083 0.000061 -0.000029 -0.000218 df H 11.394534 31.170039 9.440397 0.000401 0.000033 -0.000026 df H 24.693351 21.410714 1.834458 0.000248 0.000007 0.000459 df H 21.679673 19.899566 2.251545 -0.000032 0.000513 0.000089 df H 24.177665 19.333819 4.462449 0.000067 0.000199 -0.000292 df H 29.382260 30.229868 6.023385 0.000015 -0.000020 -0.000227 df H 31.073909 30.980993 8.870988 0.000228 0.000047 0.000104 df H 27.682018 31.054308 8.853941 -0.000231 0.000303 0.000168 df H 33.110320 28.451538 17.906282 0.000195 -0.000051 -0.000057 df H 32.557334 25.107112 17.797809 0.000074 -0.000120 -0.000070 df H 32.032074 26.828871 20.684811 -0.000047 0.000001 -0.000053 df H 20.229009 21.255265 24.108046 -0.000034 -0.000315 0.000001 df H 20.351735 23.933680 22.047334 0.000048 0.000033 -0.000042 df H 22.364930 23.808610 24.777164 0.000113 0.000004 -0.000026 df H 32.919726 21.833030 20.584744 0.000151 0.000236 0.000047 df H 32.648806 18.803044 22.073525 -0.000142 -0.000262 -0.000009 df H 29.910644 20.791981 21.751875 -0.000095 -0.000051 0.000028 df H 29.415999 9.028640 17.156931 0.000125 0.000069 0.000005 df H 27.313447 7.083728 18.983794 -0.000229 -0.000126 0.000018 df H 29.994221 8.565463 20.472350 0.000193 0.000280 0.000312 df H 27.364463 7.439251 5.878429 -0.000012 -0.000011 -0.000110 df H 29.276466 9.826187 4.430791 -0.000303 0.000234 0.000061 df H 25.925227 10.279026 4.721898 0.000062 -0.000256 -0.000153 df H 33.028620 22.233090 7.666660 0.000018 0.000045 -0.000155 df H 34.161848 19.297418 6.378230 -0.000009 0.000030 -0.000197 df H 33.230621 19.479046 9.643592 -0.000215 0.000013 -0.000076 df H 18.343932 12.914535 1.614848 0.000392 0.000002 -0.000080 df H 18.319252 16.208775 2.427217 0.000007 0.000105 -0.000049 df H 16.675383 13.982256 4.373334 -0.000365 -0.000048 -0.000025 df H 23.510348 4.208311 5.901871 0.000126 0.000088 0.000124 df H 23.245412 2.316603 8.704593 0.000197 0.000233 -0.000122 df H 25.032639 5.193862 8.782511 -0.000069 -0.000243 -0.000014 df H 19.190288 3.547432 20.551631 -0.000047 0.000157 0.000148 df H 20.041653 1.819464 17.755332 0.000140 0.000095 -0.000100 df H 17.405727 3.956114 17.682110 -0.000081 -0.000032 -0.000097 df H 22.530210 15.100188 22.005778 0.000019 -0.000014 0.000097 df H 21.488632 13.378901 24.735680 0.000190 -0.000016 0.000033 df H 20.299690 16.500720 24.125366 -0.000135 0.000118 0.000144 df binding energy -20.8333805Ha -566.90537eV -13073.405kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8654746Ha Electrostatic = -0.2217758Ha Exchange-correlation = 7.3405882Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3926406Ha ===================== Total DFT-D energy = -18979.0157906Ha Total Energy Binding E Time Iter Ef -18979.015791Ha -20.8333805Ha 228.0m 14 Df binding energy extrapolated to T=0K -20.8333805 Ha -566.90537 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 244 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.848640 11.167375 9.339142 2 S 7.608287 11.717040 11.364215 3 Au 8.388899 9.847887 4.636976 4 S 7.091109 10.210611 2.611650 5 Au 9.537517 12.855384 6.998795 6 Au 11.578910 14.083466 8.548503 7 Au 7.240752 13.400154 5.455132 8 Au 7.747493 8.170684 6.993010 9 Au 5.658542 9.330629 8.501719 10 Au 8.467626 5.909499 5.459902 11 Au 12.340658 11.912329 7.017507 12 Au 14.466298 10.743710 8.319434 13 Au 11.639440 14.241004 5.723835 14 Au 14.310361 10.715087 5.492260 15 Au 7.168854 11.077077 6.971333 16 S 4.425881 8.403228 10.343448 17 S 15.671574 10.264890 3.560755 18 Au 12.714617 8.952839 7.017941 19 Au 11.569225 10.374556 9.357697 20 S 12.674996 11.136080 11.387764 21 Au 10.707980 11.464477 4.643309 22 S 11.711936 12.423783 2.645769 23 Au 12.761954 6.573075 8.544385 24 S 11.246704 16.394122 4.652511 25 S 11.332960 15.465921 10.494205 26 Au 10.490126 6.996418 7.006332 27 S 14.043140 6.067148 10.514462 28 Au 12.864317 6.450333 5.716445 29 S 14.924001 5.762204 4.623468 30 S 16.476620 9.907157 9.403095 31 Au 8.400645 5.743522 8.288584 32 S 6.665288 4.407141 9.338728 33 S 7.367700 4.967227 3.539997 34 S 6.993140 14.790187 3.507387 35 Au 9.518940 8.417202 9.352131 36 S 9.647006 7.090894 11.393551 37 Au 10.953270 8.641644 4.648582 38 S 11.267993 7.341970 2.617778 39 Au 7.095995 13.498411 8.283752 40 Au 5.515318 9.292936 5.678116 41 S 3.853957 7.876054 4.615327 42 S 6.784934 15.647930 9.391806 43 Au 5.559121 6.418994 9.818407 44 Au 5.625714 6.426506 4.106938 45 Au 9.072669 15.557381 9.887231 46 Au 9.124912 15.569440 4.097676 47 Au 15.246099 7.989213 9.937714 48 Au 15.295295 8.023015 4.124274 49 Au 11.003903 5.289553 3.746455 50 S 10.822504 3.125191 4.671970 51 Au 11.051353 3.414723 6.987275 52 Au 10.524797 5.219743 10.262627 53 S 11.376617 3.241134 9.303399 54 Au 13.609247 13.228831 3.789565 55 S 15.554356 14.158020 4.747843 56 Au 15.177392 14.232857 7.061831 57 Au 13.855967 12.847562 10.281840 58 S 15.159449 14.596887 9.381222 59 Au 5.459390 11.493462 3.726961 60 S 3.688809 12.755524 4.645545 61 Au 3.780925 12.376383 6.960697 62 Au 5.555626 11.895844 10.219453 63 S 3.411310 12.159845 9.267562 64 Au 10.007761 9.987680 6.994278 65 C 3.345137 8.510750 2.963539 66 C 6.843814 3.285339 4.072809 67 C 2.714045 8.206474 9.695320 68 C 7.175273 3.787645 10.996173 69 C 2.858607 13.844579 9.741022 70 C 2.154270 11.865540 4.169793 71 C 8.064567 11.443116 1.662010 72 C 7.478276 10.132447 12.281140 73 C 6.015646 15.473199 11.055448 74 C 12.085454 17.080487 10.041871 75 C 12.088134 16.554431 3.022402 76 C 5.800326 16.101620 3.999654 77 C 12.333324 10.975456 1.705119 78 C 15.535961 15.933888 4.282853 79 C 16.896655 14.235227 9.851019 80 C 11.358901 12.011181 12.317123 81 C 16.768013 10.685822 11.045623 82 C 15.100695 4.635125 10.059864 83 C 14.611391 5.015981 2.971160 84 C 17.384764 10.672260 4.090684 85 C 9.703548 7.554726 1.681397 86 C 12.373242 2.248902 4.217634 87 C 10.203806 1.909283 9.779957 88 C 11.075986 7.791992 12.308982 89 H 3.152277 7.651185 2.309694 90 H 4.117099 9.153245 2.524658 91 H 2.418047 9.082126 3.098184 92 H 6.377723 3.303252 5.063047 93 H 7.743873 2.658214 4.090836 94 H 6.134226 2.908800 3.325205 95 H 2.167534 7.557316 10.390828 96 H 2.715106 7.770891 8.691191 97 H 2.259601 9.204500 9.677186 98 H 7.547587 2.764873 10.866077 99 H 6.292308 3.774978 11.646848 100 H 7.958143 4.414674 11.436469 101 H 2.794246 13.884526 10.836062 102 H 1.865048 14.003995 9.302098 103 H 3.555498 14.604311 9.370809 104 H 2.153371 10.848313 4.574730 105 H 2.101729 11.843934 3.074312 106 H 1.302531 12.428699 4.571686 107 H 7.440898 11.807586 0.836056 108 H 8.945238 10.925877 1.262273 109 H 8.386389 12.279722 2.290083 110 H 8.468958 9.915205 12.699014 111 H 7.168083 9.309703 11.629798 112 H 6.752596 10.265999 13.093236 113 H 6.213831 14.485557 11.486245 114 H 4.934112 15.619602 10.946612 115 H 6.427190 16.256396 11.704300 116 H 11.781935 17.395395 9.038036 117 H 13.174116 16.948537 10.083361 118 H 11.763349 17.818647 10.787506 119 H 11.413456 17.073037 2.330258 120 H 12.364833 15.574214 2.617333 121 H 12.987095 17.164341 3.175399 122 H 4.802208 15.646437 3.992227 123 H 5.857345 16.903548 3.252367 124 H 6.029728 16.494475 4.995643 125 H 13.067158 11.330062 0.970753 126 H 11.472389 10.530397 1.191467 127 H 12.794270 10.231017 2.361426 128 H 15.548423 15.996957 3.187438 129 H 16.443605 16.394435 4.694325 130 H 14.648693 16.433232 4.685304 131 H 17.521227 15.055906 9.475596 132 H 17.228599 13.286111 9.418195 133 H 16.950644 14.197227 10.945931 134 H 10.704731 11.247802 12.757429 135 H 10.769674 12.665158 11.666947 136 H 11.835011 12.598974 13.111510 137 H 17.420369 11.553542 10.892978 138 H 17.277004 9.950142 11.680806 139 H 15.828031 11.002642 11.510597 140 H 15.566276 4.777751 9.079057 141 H 14.453653 3.748548 10.045791 142 H 15.872258 4.532648 10.833501 143 H 14.480650 3.936682 3.110731 144 H 15.492438 5.199794 2.344674 145 H 13.719039 5.439426 2.498721 146 H 17.477993 11.765245 4.057022 147 H 18.077671 10.211754 3.375214 148 H 17.584887 10.307867 5.103169 149 H 9.707191 6.834077 0.854541 150 H 9.694131 8.577315 1.284428 151 H 8.824233 7.399091 2.314269 152 H 12.441141 2.226942 3.123136 153 H 12.300942 1.225894 4.606272 154 H 13.246702 2.748474 4.647505 155 H 10.155063 1.877220 10.875455 156 H 10.605586 0.962819 9.395717 157 H 9.210714 2.093486 9.356970 158 H 11.922474 7.990675 11.644956 159 H 11.371295 7.079809 13.089558 160 H 10.742133 8.731805 12.766594 ---------------------------------------------------------------------- Energy is -20.833380537 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.356 4.544 Dihedral: 7 39 9 40 -5.914 -5.496 Dihedral: 40 9 31 10 5.887 5.258 Dihedral: 10 31 23 28 -5.874 -5.341 Dihedral: 28 23 12 14 5.561 4.829 Dihedral: 14 12 6 13 -5.783 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 244 -18979.0157906 -0.0000347 0.000734 0.015970 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623087Ha -20.4406773Ha 1.44E-02 228.1m 1 Ef -18978.616389Ha -20.4339788Ha 1.12E-02 228.1m 2 Ef -18978.623963Ha -20.4415532Ha 2.48E-03 228.2m 3 Ef -18978.623277Ha -20.4408670Ha 1.22E-03 228.2m 4 Ef -18978.623167Ha -20.4407569Ha 8.27E-04 228.3m 5 Ef -18978.623131Ha -20.4407210Ha 5.74E-04 228.3m 6 Ef -18978.623130Ha -20.4407196Ha 9.05E-05 228.3m 7 Ef -18978.623150Ha -20.4407401Ha 3.76E-05 228.4m 8 Ef -18978.623154Ha -20.4407439Ha 1.84E-05 228.4m 9 Ef -18978.623155Ha -20.4407452Ha 1.04E-05 228.5m 10 Ef -18978.623156Ha -20.4407464Ha 5.06E-06 228.5m 11 Ef -18978.623157Ha -20.4407473Ha 2.38E-06 228.6m 12 Ef -18978.623158Ha -20.4407478Ha 1.01E-06 228.6m 13 Ef -18978.623158Ha -20.4407480Ha 6.04E-07 228.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16918Ha -4.604eV Energy of Lowest Unoccupied Molecular Orbital: -0.11538Ha -3.140eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.723729 21.104327 17.648303 0.000024 -0.000029 -0.000183 df S 14.379916 22.141313 21.476260 0.000080 -0.000059 0.000016 df Au 15.852521 18.611648 8.763269 0.000345 -0.000079 0.000118 df S 13.401916 19.294360 4.932661 0.000011 -0.000165 -0.000125 df Au 18.022754 24.291999 13.225790 -0.000144 0.000277 -0.000466 df Au 21.878624 26.613443 16.156882 0.001361 0.003465 0.000472 df Au 13.682288 25.320238 10.308819 -0.001769 0.002918 -0.000101 df Au 14.643613 15.443788 13.214949 -0.000224 0.000212 -0.000011 df Au 10.693755 17.631739 16.065365 -0.003417 -0.000706 0.000274 df Au 16.000084 11.170098 10.317026 -0.001425 -0.002552 -0.000269 df Au 23.319243 22.512408 13.263008 0.000089 0.000130 0.000205 df Au 27.336949 20.302588 15.722060 -0.003718 -0.000272 0.000439 df Au 21.994823 26.910289 10.817055 -0.001075 -0.003402 -0.000145 df Au 27.040478 20.252818 10.376732 0.003355 0.000326 -0.000159 df Au 13.550238 20.930905 13.174367 0.000148 -0.000411 -0.000033 df S 8.357511 15.881663 19.542593 0.000443 0.000017 0.000142 df S 29.620306 19.399852 6.731769 -0.000119 -0.000211 0.000131 df Au 24.027396 16.918486 13.258839 0.000122 -0.000221 -0.000245 df Au 21.863601 19.603513 17.684292 -0.000142 0.000182 -0.000031 df S 23.952078 21.043301 21.521215 0.000203 0.000407 0.000277 df Au 20.237036 21.667535 8.773688 -0.000092 -0.000206 -0.000282 df S 22.130906 23.477138 4.995303 -0.000233 0.000045 -0.000153 df Au 24.118287 12.422296 16.144588 0.002749 -0.002714 0.000932 df S 21.250534 30.979463 8.792532 0.000315 0.000120 -0.000172 df S 21.419177 29.230535 19.830155 0.000069 0.000246 0.000140 df Au 19.823203 13.221570 13.238091 -0.000220 -0.000183 -0.000177 df S 26.539594 11.457052 19.865779 -0.000001 0.000394 -0.000286 df Au 24.308156 12.189525 10.800734 -0.002382 0.002306 -0.000227 df S 28.200967 10.890738 8.734971 -0.000066 -0.000455 -0.000588 df S 31.131046 18.720817 17.772344 0.000185 -0.000233 0.000157 df Au 15.872849 10.856463 15.664075 0.001526 0.002717 0.000374 df S 12.595361 8.332216 17.649178 0.000241 0.000085 0.000095 df S 13.923225 9.379864 6.691516 -0.000316 0.000508 -0.000421 df S 13.210498 27.952222 6.631398 0.000174 -0.000067 -0.000390 df Au 17.985902 15.905553 17.672372 -0.000045 0.000112 0.000195 df S 18.230638 13.401135 21.532762 0.000062 -0.000005 -0.000245 df Au 20.699973 16.332548 8.782650 0.000042 -0.000101 -0.000019 df S 21.292463 13.874491 4.947345 -0.000097 -0.000130 0.000046 df Au 13.407641 25.507456 15.654424 0.001654 -0.002492 0.000382 df Au 10.423679 17.561644 10.729623 0.003080 0.000642 -0.000060 df S 7.287189 14.882583 8.719948 -0.000029 0.000074 -0.000182 df S 12.824195 29.568153 17.748311 -0.000074 -0.000009 0.000181 df Au 10.502458 12.132831 18.549883 -0.000034 0.000049 -0.000174 df Au 10.633918 12.141649 7.762658 0.000161 -0.000093 -0.000051 df Au 17.149865 29.400585 18.679798 -0.000309 -0.000021 -0.000250 df Au 17.238424 29.422099 7.748890 0.000007 0.000029 -0.000003 df Au 28.810074 15.092831 18.778453 0.000055 -0.000251 0.000159 df Au 28.907320 15.163798 7.797040 0.000041 0.000443 -0.000056 df Au 20.795583 9.996195 7.078628 0.000239 -0.000010 -0.000206 df S 20.452556 5.907352 8.826727 -0.000154 0.000185 0.000171 df Au 20.881488 6.456079 13.203035 -0.000019 -0.000015 -0.000085 df Au 19.886625 9.865886 19.393504 -0.000105 -0.000161 0.000123 df S 21.497330 6.128168 17.580156 -0.000377 -0.000178 -0.000139 df Au 25.714148 25.000697 7.158505 0.000174 0.000095 -0.000030 df S 29.391573 26.756516 8.969396 -0.000090 -0.000104 -0.000010 df Au 28.681999 26.895038 13.343998 0.000169 0.000041 0.000189 df Au 26.183067 24.275839 19.427900 -0.000174 -0.000232 -0.000258 df S 28.647348 27.580284 17.726259 -0.000189 -0.000192 0.000222 df Au 10.315550 21.716308 7.041852 -0.000006 0.000006 0.000059 df S 6.970594 24.100581 8.779789 -0.000217 -0.000050 0.000149 df Au 7.144126 23.385223 13.153943 0.000126 -0.000107 -0.000019 df Au 10.500286 22.481907 19.312467 -0.000013 -0.000020 0.000066 df S 6.445825 22.979865 17.513975 -0.000299 0.000423 -0.000145 df Au 18.912135 18.875105 13.216506 0.000027 0.000114 0.000047 df C 6.327772 16.078538 5.596112 0.000155 -0.000171 0.000426 df C 12.930987 6.204073 7.707650 -0.000254 -0.000692 0.000223 df C 5.123562 15.510728 18.312255 -0.000655 -0.000023 -0.000272 df C 13.557665 7.163829 20.783671 0.000097 -0.000109 0.000059 df C 5.402996 26.164175 18.404856 0.000155 -0.000816 -0.000128 df C 4.070753 22.418577 7.881010 0.000042 0.000186 0.000100 df C 15.239338 21.625956 3.139140 -0.000134 -0.000109 0.000051 df C 14.130455 19.146355 23.208566 -0.000148 -0.000430 0.000299 df C 11.375285 29.239850 20.894696 -0.000068 0.000115 -0.000115 df C 22.842251 32.278974 18.968421 0.000039 0.000013 0.000027 df C 22.837286 31.279315 5.708559 -0.000037 0.000096 0.000126 df C 10.956819 30.429269 7.568773 -0.000291 0.000233 0.000079 df C 23.309299 20.738618 3.222106 0.000024 -0.000161 -0.000285 df C 29.354552 30.113848 8.094689 0.000120 -0.000300 -0.000015 df C 31.930987 26.895191 18.613102 -0.000263 0.000280 -0.000067 df C 21.467433 22.699203 23.278879 0.000487 -0.000391 -0.000281 df C 31.682121 20.187080 20.878751 0.000021 0.000109 -0.000089 df C 28.537729 8.753046 19.000572 -0.000237 0.000419 0.000193 df C 27.611926 9.484030 5.611653 -0.000017 0.000001 0.000388 df C 32.856259 20.171840 7.738274 0.000231 0.000085 -0.000008 df C 18.337337 14.274859 3.176056 0.000145 -0.000021 0.000142 df C 23.385049 4.254035 7.972975 0.000104 -0.000299 -0.000038 df C 19.281041 3.613198 18.478784 0.000395 0.000253 -0.000059 df C 20.931703 14.724087 23.261639 0.000211 0.000131 0.000339 df H 5.963288 14.452164 4.363199 0.000050 -0.000270 -0.000271 df H 7.788239 17.290252 4.765563 0.000251 0.000245 -0.000129 df H 4.575572 17.158859 5.846885 -0.000333 0.000090 -0.000174 df H 12.054854 6.243279 9.581201 -0.000079 -0.000078 -0.000034 df H 14.630927 5.017311 7.740947 0.000042 0.000051 -0.000003 df H 11.585774 5.490215 6.299697 0.000029 0.000189 -0.000210 df H 4.089457 14.282022 19.623707 0.000076 0.000066 0.000113 df H 5.128451 14.689424 16.413804 0.000078 -0.000122 0.000168 df H 4.264460 17.396771 18.278333 -0.000102 -0.000028 0.000175 df H 14.267617 5.232965 20.539574 -0.000210 -0.000012 0.000072 df H 11.886562 7.135073 22.009558 0.000148 0.000314 0.000038 df H 15.031444 8.354201 21.618619 0.000154 -0.000216 0.000058 df H 5.278636 26.244044 20.473715 -0.000097 -0.000009 0.000262 df H 3.526369 26.465773 17.573939 -0.000150 -0.000088 -0.000083 df H 6.720315 27.599356 17.704445 0.000284 0.000369 -0.000209 df H 4.069771 20.496744 8.646734 0.000074 -0.000206 0.000037 df H 3.970585 22.376123 5.811337 -0.000097 0.000238 0.000174 df H 2.461642 23.482667 8.640395 0.000062 -0.000195 -0.000094 df H 14.062094 22.310142 1.575015 -0.000090 -0.000005 -0.000194 df H 16.907284 20.651637 2.387780 -0.000113 -0.000261 -0.000033 df H 15.842088 23.209057 4.326299 -0.000065 0.000114 0.000031 df H 16.000866 18.735863 23.999891 -0.000328 0.000301 -0.000155 df H 13.544798 17.592726 21.977395 0.000065 0.000319 0.000252 df H 12.758293 19.401129 24.741083 0.000179 -0.000024 -0.000091 df H 11.753572 27.375054 21.710044 0.000055 0.000062 -0.000083 df H 9.330913 29.512275 20.691259 -0.000032 -0.000005 0.000261 df H 12.153040 30.721845 22.117726 0.000306 -0.000155 0.000030 df H 22.271115 32.868885 17.069706 -0.000031 -0.000124 0.000329 df H 24.899253 32.031445 19.049689 -0.000051 -0.000011 0.000100 df H 22.232576 33.679088 20.370929 0.000020 -0.000289 0.000070 df H 21.561898 32.259953 4.402021 -0.000008 0.000035 -0.000166 df H 23.356444 29.425318 4.944168 -0.000002 -0.000145 -0.000070 df H 24.537309 32.430392 5.995209 -0.000237 0.000290 -0.000277 df H 9.070126 29.569613 7.554149 -0.000243 -0.000088 -0.000245 df H 11.063754 31.950089 6.161835 0.000040 0.000099 -0.000275 df H 11.391660 31.164521 9.453391 0.000407 -0.000002 0.000001 df H 24.697838 21.407533 1.835418 0.000216 0.000058 0.000359 df H 21.684104 19.896297 2.249726 -0.000003 0.000518 0.000109 df H 24.176472 19.333123 4.467076 0.000018 0.000100 -0.000130 df H 29.376785 30.234398 6.025430 -0.000003 -0.000051 0.000026 df H 31.069511 30.983868 8.871773 0.000113 -0.000030 0.000027 df H 27.677461 31.055562 8.856285 -0.000200 0.000280 0.000106 df H 33.110881 28.447285 17.906745 0.000154 -0.000159 0.000021 df H 32.559931 25.103507 17.791920 0.000171 -0.000120 -0.000058 df H 32.035606 26.819430 20.681728 0.000077 -0.000018 -0.000143 df H 20.229642 21.258435 24.112749 -0.000138 -0.000346 0.000099 df H 20.353418 23.936343 22.051019 -0.000088 0.000133 -0.000142 df H 22.369053 23.808972 24.780560 0.000189 0.000085 0.000179 df H 32.910036 21.831172 20.592495 0.000178 0.000307 0.000079 df H 32.649817 18.796431 22.074104 -0.000098 -0.000303 0.000000 df H 29.905784 20.779679 21.761805 -0.000111 -0.000005 0.000050 df H 29.417652 9.026108 17.147631 0.000151 0.000067 -0.000000 df H 27.315658 7.076976 18.970851 -0.000246 -0.000201 0.000016 df H 29.996390 8.556421 20.461853 0.000250 0.000264 0.000356 df H 27.357691 7.444820 5.872976 0.000023 -0.000096 -0.000104 df H 29.279981 9.826918 4.430587 -0.000264 0.000210 0.000044 df H 25.929738 10.291448 4.717297 0.000011 -0.000170 -0.000109 df H 33.031203 22.237420 7.674690 0.000014 0.000069 -0.000156 df H 34.168865 19.301748 6.389357 0.000005 0.000028 -0.000156 df H 33.230752 19.483309 9.652303 -0.000238 -0.000012 -0.000105 df H 18.345069 12.913207 1.613042 0.000331 -0.000029 -0.000146 df H 18.316345 16.207326 2.425322 -0.000073 0.000172 -0.000128 df H 16.675263 13.978562 4.370974 -0.000367 -0.000079 -0.000039 df H 23.515701 4.212825 5.904966 0.000139 0.000081 0.000226 df H 23.250088 2.319875 8.704727 0.000250 0.000256 -0.000239 df H 25.036446 5.198077 8.785312 0.000169 -0.000208 -0.000046 df H 19.188889 3.551075 20.549347 -0.000052 0.000124 0.000249 df H 20.037230 1.822725 17.753486 0.000068 -0.000012 -0.000061 df H 17.402493 3.959951 17.680999 -0.000373 -0.000106 -0.000166 df H 22.530184 15.098821 22.006620 -0.000237 -0.000074 0.000287 df H 21.489893 13.378535 24.735918 0.000146 0.000146 -0.000135 df H 20.301902 16.499583 24.126018 -0.000055 -0.000156 -0.000003 df binding energy -20.8334195Ha -566.90643eV -13073.429kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8779648Ha Electrostatic = -0.2093814Ha Exchange-correlation = 7.3406758Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3926715Ha ===================== Total DFT-D energy = -18979.0158296Ha Total Energy Binding E Time Iter Ef -18979.015830Ha -20.8334195Ha 228.9m 15 Df binding energy extrapolated to T=0K -20.8334195 Ha -566.90643 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 245 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.849816 11.167929 9.339080 2 S 7.609524 11.716678 11.364747 3 Au 8.388793 9.848860 4.637322 4 S 7.091988 10.210135 2.610252 5 Au 9.537231 12.854772 6.998787 6 Au 11.577669 14.083227 8.549854 7 Au 7.240355 13.398893 5.455192 8 Au 7.749066 8.172500 6.993050 9 Au 5.658891 9.330314 8.501425 10 Au 8.466880 5.910961 5.459535 11 Au 12.340012 11.913053 7.018482 12 Au 14.466090 10.743667 8.319756 13 Au 11.639159 14.240312 5.724139 14 Au 14.309205 10.717330 5.491130 15 Au 7.170477 11.076158 6.971575 16 S 4.422604 8.404214 10.341495 17 S 15.674391 10.265959 3.562299 18 Au 12.714750 8.952877 7.016275 19 Au 11.569719 10.373733 9.358124 20 S 12.674894 11.135635 11.388536 21 Au 10.708978 11.465966 4.642836 22 S 11.711171 12.423566 2.643400 23 Au 12.762848 6.573596 8.543348 24 S 11.245298 16.393626 4.652807 25 S 11.334540 15.468133 10.493666 26 Au 10.489988 6.996554 7.005296 27 S 14.044148 6.062811 10.512517 28 Au 12.863322 6.450419 5.715503 29 S 14.923309 5.763130 4.622347 30 S 16.473840 9.906630 9.404720 31 Au 8.399550 5.744993 8.289071 32 S 6.665178 4.409219 9.339543 33 S 7.367853 4.963610 3.540998 34 S 6.990694 14.791679 3.509185 35 Au 9.517730 8.416856 9.351817 36 S 9.647238 7.091575 11.394647 37 Au 10.953954 8.642812 4.647578 38 S 11.267486 7.342064 2.618022 39 Au 7.095018 13.497965 8.283964 40 Au 5.515973 9.293222 5.677872 41 S 3.856214 7.875524 4.614398 42 S 6.786272 15.646793 9.392002 43 Au 5.557661 6.420418 9.816175 44 Au 5.627227 6.425084 4.107822 45 Au 9.075318 15.558119 9.884923 46 Au 9.122181 15.569505 4.100536 47 Au 15.245634 7.986782 9.937129 48 Au 15.297095 8.024336 4.126016 49 Au 11.004549 5.289759 3.745849 50 S 10.823026 3.126036 4.670903 51 Au 11.050008 3.416410 6.986745 52 Au 10.523549 5.220802 10.262600 53 S 11.375897 3.242887 9.303018 54 Au 13.607341 13.229799 3.788118 55 S 15.553351 14.158939 4.746400 56 Au 15.177860 14.232241 7.061339 57 Au 13.855482 12.846221 10.280802 58 S 15.159524 14.594858 9.380333 59 Au 5.458754 11.491775 3.726388 60 S 3.688679 12.753478 4.646064 61 Au 3.780509 12.374927 6.960767 62 Au 5.556512 11.896913 10.219717 63 S 3.410984 12.160421 9.267997 64 Au 10.007871 9.988276 6.993874 65 C 3.348513 8.508396 2.961335 66 C 6.842783 3.283054 4.078713 67 C 2.711272 8.207924 9.690428 68 C 7.174408 3.790935 10.998245 69 C 2.859142 13.845485 9.739431 70 C 2.154149 11.863400 4.170451 71 C 8.064311 11.443963 1.661161 72 C 7.477515 10.131815 12.281444 73 C 6.019542 15.473062 11.056997 74 C 12.087599 17.081297 10.037656 75 C 12.084972 16.552301 3.020839 76 C 5.798099 16.102476 4.005222 77 C 12.334750 10.974404 1.705065 78 C 15.533760 15.935562 4.283525 79 C 16.897151 14.232322 9.849630 80 C 11.360076 12.011901 12.318652 81 C 16.765456 10.682543 11.048559 82 C 15.101516 4.631912 10.054670 83 C 14.611602 5.018733 2.969559 84 C 17.386783 10.674478 4.094918 85 C 9.703701 7.553930 1.680696 86 C 12.374835 2.251139 4.219117 87 C 10.203087 1.912022 9.778551 88 C 11.076580 7.791651 12.309529 89 H 3.155636 7.647756 2.308906 90 H 4.121358 9.149607 2.521827 91 H 2.421289 9.080077 3.094039 92 H 6.379154 3.303801 5.070153 93 H 7.742353 2.655047 4.096332 94 H 6.130927 2.905297 3.333656 95 H 2.164048 7.557721 10.384419 96 H 2.713859 7.773308 8.685811 97 H 2.256655 9.205975 9.672477 98 H 7.550098 2.769166 10.869075 99 H 6.290098 3.775718 11.646956 100 H 7.954298 4.420853 11.440081 101 H 2.793334 13.887750 10.834224 102 H 1.866074 14.005084 9.299728 103 H 3.556238 14.604950 9.368789 104 H 2.153630 10.846410 4.575655 105 H 2.101143 11.840934 3.075227 106 H 1.302645 12.426492 4.572300 107 H 7.441340 11.806019 0.833462 108 H 8.946949 10.928376 1.263559 109 H 8.383272 12.281704 2.289379 110 H 8.467294 9.914591 12.700196 111 H 7.167599 9.309670 11.629937 112 H 6.751398 10.266636 13.092417 113 H 6.219722 14.486255 11.488460 114 H 4.937706 15.617223 10.949342 115 H 6.431112 16.257300 11.704197 116 H 11.785366 17.393465 9.032900 117 H 13.176117 16.950311 10.080661 118 H 11.764972 17.822206 10.779831 119 H 11.410065 17.071232 2.329449 120 H 12.359698 15.571208 2.616341 121 H 12.984585 17.161425 3.172528 122 H 4.799704 15.647566 3.997483 123 H 5.854687 16.907259 3.260703 124 H 6.028207 16.491554 5.002519 125 H 13.069533 11.328378 0.971261 126 H 11.474733 10.528667 1.190504 127 H 12.793638 10.230648 2.363875 128 H 15.545525 15.999354 3.188520 129 H 16.441277 16.395957 4.694740 130 H 14.646282 16.433896 4.686544 131 H 17.521524 15.053655 9.475841 132 H 17.229973 13.284204 9.415078 133 H 16.952512 14.192231 10.944299 134 H 10.705065 11.249479 12.759917 135 H 10.770565 12.666567 11.668897 136 H 11.837193 12.599166 13.113308 137 H 17.415241 11.552559 10.897079 138 H 17.277539 9.946643 11.681113 139 H 15.825459 10.996133 11.515851 140 H 15.567151 4.776411 9.074135 141 H 14.454824 3.744975 10.038942 142 H 15.873406 4.527863 10.827946 143 H 14.477067 3.939629 3.107845 144 H 15.494299 5.200181 2.344566 145 H 13.721426 5.445999 2.496286 146 H 17.479360 11.767536 4.061271 147 H 18.081385 10.214045 3.381102 148 H 17.584956 10.310123 5.107779 149 H 9.707792 6.833375 0.853585 150 H 9.692592 8.576548 1.283425 151 H 8.824169 7.397137 2.313020 152 H 12.443973 2.229331 3.124774 153 H 12.303417 1.227625 4.606343 154 H 13.248717 2.750704 4.648987 155 H 10.154323 1.879148 10.874246 156 H 10.603246 0.964545 9.394740 157 H 9.209003 2.095516 9.356382 158 H 11.922460 7.989952 11.645402 159 H 11.371961 7.079616 13.089684 160 H 10.743304 8.731203 12.766939 ---------------------------------------------------------------------- Energy is -20.833419523 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.361 4.544 Dihedral: 7 39 9 40 -5.929 -5.496 Dihedral: 40 9 31 10 5.879 5.258 Dihedral: 10 31 23 28 -5.873 -5.341 Dihedral: 28 23 12 14 5.563 4.829 Dihedral: 14 12 6 13 -5.773 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 245 -18979.0158296 -0.0000390 0.000816 0.014052 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623086Ha -20.4406763Ha 1.44E-02 229.0m 1 Ef -18978.616396Ha -20.4339863Ha 1.12E-02 229.1m 2 Ef -18978.623961Ha -20.4415508Ha 2.48E-03 229.1m 3 Ef -18978.623278Ha -20.4408677Ha 1.22E-03 229.1m 4 Ef -18978.623169Ha -20.4407587Ha 8.24E-04 229.2m 5 Ef -18978.623134Ha -20.4407238Ha 5.75E-04 229.2m 6 Ef -18978.623133Ha -20.4407231Ha 9.05E-05 229.3m 7 Ef -18978.623154Ha -20.4407436Ha 3.76E-05 229.3m 8 Ef -18978.623157Ha -20.4407474Ha 1.84E-05 229.4m 9 Ef -18978.623159Ha -20.4407487Ha 1.04E-05 229.4m 10 Ef -18978.623160Ha -20.4407499Ha 5.14E-06 229.5m 11 Ef -18978.623161Ha -20.4407508Ha 2.40E-06 229.5m 12 Ef -18978.623161Ha -20.4407514Ha 1.02E-06 229.6m 13 Ef -18978.623162Ha -20.4407515Ha 6.11E-07 229.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16917Ha -4.603eV Energy of Lowest Unoccupied Molecular Orbital: -0.11535Ha -3.139eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.726313 21.104490 17.648402 0.000078 -0.000025 -0.000276 df S 14.382316 22.140918 21.476684 0.000129 -0.000057 0.000080 df Au 15.851726 18.613899 8.764029 0.000236 -0.000091 0.000307 df S 13.403857 19.293818 4.930120 0.000062 -0.000213 -0.000192 df Au 18.022312 24.290460 13.226173 -0.000103 0.000166 -0.000469 df Au 21.875786 26.613107 16.159050 0.001306 0.003530 0.000583 df Au 13.681199 25.317911 10.309252 -0.001765 0.002896 -0.000081 df Au 14.646894 15.447271 13.215040 -0.000089 0.000313 0.000053 df Au 10.695283 17.631158 16.064943 -0.003336 -0.000710 0.000195 df Au 15.998963 11.172796 10.316089 -0.001440 -0.002514 -0.000313 df Au 23.317313 22.513422 13.264536 -0.000064 0.000303 0.000156 df Au 27.336746 20.302717 15.721785 -0.003532 -0.000312 0.000566 df Au 21.994342 26.908558 10.817828 -0.001033 -0.003579 -0.000100 df Au 27.038063 20.257514 10.374198 0.003337 0.000356 -0.000227 df Au 13.553226 20.929823 13.175416 0.000270 -0.000481 -0.000070 df S 8.352620 15.882773 19.539462 0.000330 0.000065 0.000215 df S 29.624851 19.400971 6.734242 -0.000118 -0.000173 0.000093 df Au 24.027713 16.918981 13.255775 0.000099 -0.000320 -0.000309 df Au 21.864688 19.601564 17.685376 -0.000076 0.000216 0.000037 df S 23.951481 21.041293 21.522645 0.000257 0.000255 0.000142 df Au 20.239509 21.670153 8.773146 0.000043 -0.000137 -0.000258 df S 22.129244 23.477303 4.991021 -0.000209 0.000053 -0.000143 df Au 24.119334 12.423323 16.141559 0.002682 -0.002670 0.000760 df S 21.247901 30.979057 8.794844 0.000217 0.000157 0.000010 df S 21.421491 29.233688 19.828906 -0.000118 0.000098 0.000019 df Au 19.823238 13.222630 13.236235 -0.000118 -0.000186 -0.000242 df S 26.541387 11.449515 19.862653 -0.000001 0.000232 -0.000126 df Au 24.305742 12.189806 10.799342 -0.002510 0.002352 -0.000145 df S 28.200295 10.892268 8.735459 -0.000113 -0.000336 -0.000597 df S 31.125891 18.720672 17.773910 -0.000018 -0.000106 0.000092 df Au 15.870359 10.860345 15.664412 0.001395 0.002724 0.000429 df S 12.595192 8.335093 17.648601 0.000212 0.000308 -0.000034 df S 13.924136 9.373779 6.693298 -0.000195 0.000398 -0.000396 df S 13.207087 27.954137 6.635114 0.000265 -0.000085 -0.000338 df Au 17.983949 15.904424 17.671405 -0.000148 0.000122 0.000067 df S 18.230023 13.401902 21.535385 0.000238 -0.000019 -0.000067 df Au 20.701053 16.335107 8.780807 0.000140 -0.000129 -0.000051 df S 21.292156 13.875122 4.947699 -0.000156 -0.000208 0.000233 df Au 13.405833 25.506259 15.654428 0.001592 -0.002481 0.000415 df Au 10.424626 17.562997 10.729788 0.003044 0.000669 -0.000064 df S 7.291296 14.881448 8.719965 0.000132 -0.000012 -0.000072 df S 12.826408 29.566864 17.747025 -0.000207 -0.000068 0.000098 df Au 10.500803 12.134606 18.545057 0.000109 -0.000093 -0.000285 df Au 10.636537 12.139982 7.764523 0.000017 0.000040 0.000004 df Au 17.154718 29.401873 18.675480 0.000053 -0.000044 -0.000232 df Au 17.234039 29.422103 7.755058 -0.000141 -0.000031 0.000044 df Au 28.809407 15.089245 18.776641 0.000144 -0.000101 0.000106 df Au 28.910394 15.164733 7.801105 0.000026 0.000311 0.000016 df Au 20.796472 9.996953 7.077498 0.000292 -0.000039 -0.000176 df S 20.452542 5.909309 8.824475 -0.000034 0.000199 -0.000108 df Au 20.878762 6.460002 13.202115 -0.000071 -0.000022 -0.000023 df Au 19.884346 9.868253 19.393291 -0.000164 -0.000174 0.000097 df S 21.497473 6.132302 17.579510 -0.000367 -0.000195 0.000057 df Au 25.710294 25.002385 7.155895 -0.000055 0.000046 -0.000083 df S 29.390609 26.757277 8.966827 0.000057 -0.000093 -0.000079 df Au 28.682030 26.893140 13.342853 0.000175 0.000067 0.000374 df Au 26.182127 24.272996 19.426390 -0.000145 -0.000222 -0.000327 df S 28.646255 27.576828 17.724266 -0.000379 -0.000188 0.000050 df Au 10.314499 21.713018 7.040724 -0.000153 0.000012 0.000141 df S 6.971445 24.097374 8.780833 -0.000135 -0.000078 0.000282 df Au 7.143471 23.382075 13.154191 0.000105 -0.000096 -0.000140 df Au 10.502074 22.483832 19.312606 0.000067 0.000037 0.000051 df S 6.445350 22.979230 17.515049 -0.000389 0.000380 -0.000193 df Au 18.912521 18.876152 13.215629 -0.000165 0.000140 0.000015 df C 6.332254 16.074444 5.593682 0.000027 -0.000051 0.000179 df C 12.929292 6.201549 7.716259 -0.000284 -0.000460 0.000120 df C 5.120247 15.513263 18.305632 -0.000492 -0.000057 -0.000151 df C 13.556107 7.168154 20.785303 0.000035 -0.000142 0.000141 df C 5.401724 26.164667 18.402308 0.000076 -0.000683 -0.000018 df C 4.070442 22.417041 7.881509 -0.000093 0.000178 0.000013 df C 15.239120 21.627899 3.137172 -0.000138 -0.000062 0.000000 df C 14.129645 19.146090 23.209027 -0.000111 -0.000587 0.000322 df C 11.380975 29.240747 20.895701 -0.000072 0.000205 0.000105 df C 22.845669 32.280175 18.961801 -0.000003 -0.000005 0.000075 df C 22.832427 31.276353 5.707432 0.000039 0.000194 -0.000233 df C 10.953794 30.429632 7.577107 -0.000148 0.000242 -0.000024 df C 23.310824 20.737087 3.222369 0.000090 0.000012 -0.000285 df C 29.352704 30.115945 8.095637 0.000209 0.000008 -0.000088 df C 31.930999 26.891851 18.611093 -0.000161 0.000265 0.000004 df C 21.469532 22.700758 23.282858 0.000442 -0.000336 -0.000274 df C 31.679219 20.181733 20.882404 0.000000 -0.000006 -0.000012 df C 28.539268 8.747226 18.991765 -0.000250 0.000353 0.000095 df C 27.613353 9.487103 5.610566 -0.000021 -0.000063 0.000313 df C 32.859311 20.175241 7.744461 0.000267 0.000055 -0.000082 df C 18.338267 14.273480 3.174001 0.000243 -0.000008 0.000161 df C 23.385461 4.257536 7.975242 -0.000284 -0.000162 0.000141 df C 19.281992 3.617751 18.476732 0.000689 0.000493 -0.000233 df C 20.931380 14.723129 23.262849 0.000187 0.000165 0.000322 df H 5.967177 14.446360 4.364038 0.000047 -0.000140 -0.000159 df H 7.793872 17.283593 4.762140 0.000221 0.000173 -0.000082 df H 4.580525 17.154899 5.842534 -0.000216 -0.000057 -0.000221 df H 12.058200 6.244225 9.592370 -0.000089 -0.000101 0.000032 df H 14.627673 5.011836 7.747792 0.000119 -0.000023 0.000012 df H 11.579035 5.485255 6.313749 -0.000058 0.000078 -0.000242 df H 4.084623 14.282259 19.613960 0.000049 0.000008 0.000123 df H 5.125834 14.694557 16.405745 0.000017 -0.000132 0.000097 df H 4.260399 17.399451 18.272511 -0.000180 0.000094 0.000122 df H 14.273266 5.239357 20.542101 -0.000177 -0.000190 0.000080 df H 11.882269 7.133076 22.007404 0.000138 0.000301 0.000053 df H 15.023804 8.364204 21.623801 0.000253 -0.000104 0.000115 df H 5.275470 26.248132 20.470268 -0.000131 0.000048 0.000029 df H 3.526064 26.465229 17.570221 0.000016 -0.000108 0.000023 df H 6.719253 27.598347 17.700653 0.000180 0.000231 -0.000160 df H 4.069590 20.495930 8.648080 0.000130 -0.000089 -0.000017 df H 3.970155 22.372752 5.812218 -0.000112 0.000179 0.000288 df H 2.462339 23.482268 8.640761 0.000141 -0.000216 -0.000107 df H 14.063081 22.308120 1.570403 -0.000065 -0.000043 -0.000244 df H 16.910457 20.656992 2.388991 -0.000120 -0.000228 -0.000043 df H 15.836883 23.212591 4.324765 -0.000062 0.000087 0.000075 df H 15.998337 18.735139 24.003110 -0.000474 0.000330 -0.000185 df H 13.544594 17.592346 21.978186 0.000104 0.000376 0.000322 df H 12.756267 19.403222 24.739664 0.000261 0.000017 -0.000158 df H 11.762617 27.377679 21.712680 0.000009 0.000145 -0.000136 df H 9.336146 29.508805 20.692958 0.000042 -0.000038 0.000238 df H 12.157505 30.725275 22.115721 0.000276 -0.000270 -0.000040 df H 22.277720 32.865874 17.061264 0.000017 -0.000087 0.000503 df H 24.902570 32.034746 19.046313 -0.000123 0.000088 0.000089 df H 22.234612 33.685213 20.357980 0.000120 -0.000342 -0.000134 df H 21.557190 32.258427 4.402541 0.000091 -0.000026 -0.000083 df H 23.347495 29.420807 4.944123 -0.000015 -0.000177 -0.000041 df H 24.534139 32.425003 5.992999 -0.000276 0.000295 -0.000255 df H 9.066588 29.570658 7.561445 -0.000299 -0.000079 -0.000172 df H 11.060023 31.955681 6.175607 -0.000006 0.000186 -0.000257 df H 11.387897 31.158576 9.464097 0.000362 -0.000059 -0.000050 df H 24.699757 21.404257 1.834843 0.000195 0.000110 0.000205 df H 21.687254 19.891800 2.249094 -0.000022 0.000445 0.000039 df H 24.175293 19.333294 4.471970 -0.000024 -0.000043 0.000075 df H 29.373320 30.237069 6.027233 -0.000018 -0.000109 0.000314 df H 31.067711 30.985144 8.871887 -0.000021 -0.000133 -0.000069 df H 27.675346 31.055137 8.858486 -0.000111 0.000158 0.000023 df H 33.109015 28.446359 17.907790 0.000081 -0.000221 0.000089 df H 32.561722 25.102506 17.786237 0.000198 -0.000082 -0.000054 df H 32.037543 26.812394 20.679349 0.000184 -0.000022 -0.000201 df H 20.230850 21.262165 24.119153 -0.000147 -0.000280 0.000154 df H 20.355264 23.938389 22.055483 -0.000141 0.000139 -0.000173 df H 22.373461 23.809473 24.784304 0.000190 0.000091 0.000313 df H 32.902638 21.829346 20.597277 0.000161 0.000289 0.000122 df H 32.653136 18.791431 22.072877 -0.000068 -0.000247 -0.000026 df H 29.903672 20.769187 21.770151 -0.000041 0.000025 0.000027 df H 29.419292 9.023317 17.139703 0.000118 0.000040 0.000107 df H 27.317772 7.071241 18.959420 -0.000148 -0.000114 0.000036 df H 29.997717 8.547681 20.452592 0.000191 0.000250 0.000314 df H 27.351902 7.448632 5.871007 0.000077 -0.000146 -0.000102 df H 29.284743 9.824365 4.432288 -0.000209 0.000144 0.000009 df H 25.935180 10.301718 4.715037 -0.000032 -0.000076 -0.000031 df H 33.033301 22.241041 7.680662 0.000026 0.000126 -0.000152 df H 34.174779 19.305314 6.398407 0.000017 0.000039 -0.000090 df H 33.231634 19.487248 9.659091 -0.000227 -0.000029 -0.000135 df H 18.345952 12.911321 1.611416 0.000241 -0.000002 -0.000158 df H 18.314516 16.205370 2.421853 -0.000157 0.000154 -0.000170 df H 16.676246 13.976188 4.368289 -0.000277 -0.000092 -0.000108 df H 23.517976 4.216318 5.907169 0.000133 0.000077 0.000208 df H 23.250972 2.322208 8.704832 0.000259 0.000139 -0.000292 df H 25.038011 5.201256 8.787632 0.000426 -0.000111 -0.000032 df H 19.190465 3.554358 20.547452 -0.000031 0.000088 0.000271 df H 20.036113 1.825939 17.752361 -0.000006 -0.000076 0.000012 df H 17.402007 3.963370 17.680499 -0.000551 -0.000154 -0.000202 df H 22.529311 15.096996 22.007775 -0.000399 -0.000101 0.000402 df H 21.489394 13.378180 24.737230 0.000113 0.000248 -0.000213 df H 20.303100 16.498571 24.126934 0.000018 -0.000356 -0.000093 df binding energy -20.8334571Ha -566.90745eV -13073.453kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8870677Ha Electrostatic = -0.2006798Ha Exchange-correlation = 7.3410738Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3927056Ha ===================== Total DFT-D energy = -18979.0158672Ha Total Energy Binding E Time Iter Ef -18979.015867Ha -20.8334571Ha 229.9m 15 Df binding energy extrapolated to T=0K -20.8334571 Ha -566.90745 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 246 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.851184 11.168015 9.339132 2 S 7.610794 11.716469 11.364972 3 Au 8.388372 9.850051 4.637724 4 S 7.093016 10.209849 2.608907 5 Au 9.536997 12.853958 6.998989 6 Au 11.576167 14.083050 8.551001 7 Au 7.239779 13.397662 5.455421 8 Au 7.750802 8.174344 6.993098 9 Au 5.659700 9.330007 8.501202 10 Au 8.466287 5.912389 5.459039 11 Au 12.338991 11.913590 7.019290 12 Au 14.465983 10.743735 8.319611 13 Au 11.638905 14.239395 5.724548 14 Au 14.307927 10.719815 5.489789 15 Au 7.172058 11.075585 6.972130 16 S 4.420016 8.404801 10.339838 17 S 15.676796 10.266552 3.563608 18 Au 12.714918 8.953139 7.014654 19 Au 11.570295 10.372701 9.358698 20 S 12.674578 11.134573 11.389293 21 Au 10.710287 11.467351 4.642549 22 S 11.710292 12.423654 2.641135 23 Au 12.763402 6.574140 8.541745 24 S 11.243905 16.393411 4.654031 25 S 11.335765 15.469801 10.493005 26 Au 10.490006 6.997115 7.004314 27 S 14.045097 6.058822 10.510863 28 Au 12.862045 6.450567 5.714766 29 S 14.922954 5.763940 4.622606 30 S 16.471112 9.906553 9.405548 31 Au 8.398232 5.747047 8.289250 32 S 6.665089 4.410741 9.339238 33 S 7.368336 4.960390 3.541941 34 S 6.988889 14.792692 3.511151 35 Au 9.516696 8.416259 9.351305 36 S 9.646913 7.091981 11.396035 37 Au 10.954526 8.644167 4.646603 38 S 11.267324 7.342398 2.618210 39 Au 7.094061 13.497331 8.283966 40 Au 5.516475 9.293938 5.677959 41 S 3.858388 7.874923 4.614407 42 S 6.787443 15.646111 9.391321 43 Au 5.556786 6.421357 9.813622 44 Au 5.628613 6.424202 4.108809 45 Au 9.077886 15.558801 9.882638 46 Au 9.119861 15.569506 4.103800 47 Au 15.245281 7.984885 9.936170 48 Au 15.298722 8.024831 4.128167 49 Au 11.005019 5.290160 3.745251 50 S 10.823019 3.127072 4.669711 51 Au 11.048565 3.418486 6.986258 52 Au 10.522343 5.222054 10.262488 53 S 11.375973 3.245075 9.302676 54 Au 13.605302 13.230692 3.786737 55 S 15.552840 14.159341 4.745041 56 Au 15.177877 14.231237 7.060734 57 Au 13.854985 12.844717 10.280003 58 S 15.158945 14.593029 9.379278 59 Au 5.458198 11.490034 3.725791 60 S 3.689130 12.751781 4.646617 61 Au 3.780162 12.373261 6.960898 62 Au 5.557458 11.897931 10.219791 63 S 3.410732 12.160085 9.268565 64 Au 10.008075 9.988830 6.993410 65 C 3.350884 8.506230 2.960049 66 C 6.841886 3.281719 4.083268 67 C 2.709518 8.209265 9.686923 68 C 7.173583 3.793224 10.999109 69 C 2.858469 13.845746 9.738082 70 C 2.153985 11.862587 4.170715 71 C 8.064195 11.444991 1.660120 72 C 7.477086 10.131674 12.281688 73 C 6.022552 15.473537 11.057529 74 C 12.089408 17.081933 10.034153 75 C 12.082400 16.550733 3.020243 76 C 5.796498 16.102668 4.009633 77 C 12.335557 10.973594 1.705204 78 C 15.532782 15.936672 4.284027 79 C 16.897157 14.230555 9.848566 80 C 11.361187 12.012724 12.320758 81 C 16.763921 10.679713 11.050492 82 C 15.102330 4.628832 10.050009 83 C 14.612357 5.020359 2.968984 84 C 17.388398 10.676278 4.098192 85 C 9.704193 7.553200 1.679609 86 C 12.375053 2.252991 4.220316 87 C 10.203591 1.914431 9.777466 88 C 11.076409 7.791144 12.310169 89 H 3.157694 7.644684 2.309350 90 H 4.124340 9.146083 2.520016 91 H 2.423910 9.077982 3.091736 92 H 6.380925 3.304302 5.076064 93 H 7.740631 2.652150 4.099955 94 H 6.127361 2.902672 3.341092 95 H 2.161489 7.557846 10.379260 96 H 2.712475 7.776025 8.681546 97 H 2.254506 9.207393 9.669397 98 H 7.553087 2.772548 10.870412 99 H 6.287826 3.774661 11.645817 100 H 7.950255 4.426146 11.442823 101 H 2.791658 13.889913 10.832399 102 H 1.865913 14.004796 9.297761 103 H 3.555676 14.604417 9.366782 104 H 2.153534 10.845979 4.576367 105 H 2.100915 11.839150 3.075693 106 H 1.303014 12.426281 4.572494 107 H 7.441862 11.804949 0.831022 108 H 8.948628 10.931210 1.264200 109 H 8.380518 12.283574 2.288567 110 H 8.465955 9.914208 12.701899 111 H 7.167491 9.309469 11.630355 112 H 6.750326 10.267743 13.091666 113 H 6.224509 14.487644 11.489855 114 H 4.940476 15.615387 10.950242 115 H 6.433475 16.259115 11.703136 116 H 11.788862 17.391872 9.028432 117 H 13.177872 16.952057 10.078875 118 H 11.766050 17.825447 10.772979 119 H 11.407573 17.070425 2.329724 120 H 12.354962 15.568821 2.616317 121 H 12.982907 17.158573 3.171358 122 H 4.797832 15.648118 4.001344 123 H 5.852712 16.910218 3.267991 124 H 6.026216 16.488408 5.008185 125 H 13.070549 11.326645 0.970957 126 H 11.476400 10.526287 1.190169 127 H 12.793014 10.230739 2.366465 128 H 15.543691 16.000768 3.189474 129 H 16.440325 16.396632 4.694800 130 H 14.645163 16.433671 4.687709 131 H 17.520536 15.053165 9.476394 132 H 17.230921 13.283674 9.412071 133 H 16.953537 14.188508 10.943040 134 H 10.705705 11.251453 12.763306 135 H 10.771542 12.667650 11.671259 136 H 11.839525 12.599430 13.115289 137 H 17.411326 11.551593 10.899610 138 H 17.279295 9.943997 11.680464 139 H 15.824342 10.990580 11.520268 140 H 15.568019 4.774934 9.069940 141 H 14.455942 3.741940 10.032893 142 H 15.874108 4.523238 10.823045 143 H 14.474003 3.941646 3.106803 144 H 15.496819 5.198830 2.345466 145 H 13.724306 5.451434 2.495090 146 H 17.480470 11.769452 4.064431 147 H 18.084514 10.215932 3.385891 148 H 17.585424 10.312207 5.111371 149 H 9.708260 6.832377 0.852725 150 H 9.691625 8.575513 1.281589 151 H 8.824689 7.395880 2.311599 152 H 12.445177 2.231180 3.125939 153 H 12.303885 1.228860 4.606399 154 H 13.249545 2.752386 4.650215 155 H 10.155157 1.880885 10.873243 156 H 10.602654 0.966245 9.394145 157 H 9.208746 2.097325 9.356117 158 H 11.921998 7.988986 11.646013 159 H 11.371698 7.079428 13.090378 160 H 10.743938 8.730668 12.767423 ---------------------------------------------------------------------- Energy is -20.833457137 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.356 4.544 Dihedral: 7 39 9 40 -5.953 -5.496 Dihedral: 40 9 31 10 5.875 5.258 Dihedral: 10 31 23 28 -5.859 -5.341 Dihedral: 28 23 12 14 5.572 4.829 Dihedral: 14 12 6 13 -5.767 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 246 -18979.0158672 -0.0000376 0.000689 0.013335 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623095Ha -20.4406853Ha 1.44E-02 230.0m 1 Ef -18978.616396Ha -20.4339857Ha 1.12E-02 230.0m 2 Ef -18978.623960Ha -20.4415502Ha 2.48E-03 230.0m 3 Ef -18978.623277Ha -20.4408666Ha 1.22E-03 230.1m 4 Ef -18978.623168Ha -20.4407581Ha 8.27E-04 230.1m 5 Ef -18978.623133Ha -20.4407228Ha 5.77E-04 230.2m 6 Ef -18978.623132Ha -20.4407218Ha 9.05E-05 230.2m 7 Ef -18978.623152Ha -20.4407423Ha 3.76E-05 230.3m 8 Ef -18978.623156Ha -20.4407461Ha 1.84E-05 230.3m 9 Ef -18978.623157Ha -20.4407474Ha 1.04E-05 230.4m 10 Ef -18978.623159Ha -20.4407487Ha 4.88E-06 230.4m 11 Ef -18978.623160Ha -20.4407496Ha 2.32E-06 230.5m 12 Ef -18978.623160Ha -20.4407501Ha 9.82E-07 230.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16916Ha -4.603eV Energy of Lowest Unoccupied Molecular Orbital: -0.11533Ha -3.138eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.728579 21.103953 17.648713 0.000110 -0.000014 -0.000328 df S 14.383737 22.140729 21.476299 0.000113 -0.000058 0.000120 df Au 15.850361 18.616207 8.764447 0.000105 -0.000094 0.000401 df S 13.405084 19.293656 4.928294 0.000042 -0.000233 -0.000163 df Au 18.021845 24.288397 13.226941 -0.000060 0.000071 -0.000439 df Au 21.872800 26.612978 16.159696 0.001231 0.003582 0.000650 df Au 13.679856 25.315914 10.309675 -0.001775 0.002876 -0.000068 df Au 14.649581 15.449987 13.215298 0.000046 0.000339 0.000148 df Au 10.696942 17.630550 16.064800 -0.003238 -0.000699 0.000101 df Au 15.997980 11.174749 10.315714 -0.001479 -0.002499 -0.000364 df Au 23.315216 22.513712 13.265304 -0.000194 0.000420 0.000098 df Au 27.336777 20.303361 15.720157 -0.003394 -0.000372 0.000607 df Au 21.993342 26.906699 10.817970 -0.001001 -0.003720 -0.000058 df Au 27.035601 20.261695 10.371279 0.003297 0.000391 -0.000251 df Au 13.554979 20.929646 13.176807 0.000337 -0.000454 -0.000067 df S 8.347693 15.883523 19.536754 0.000099 0.000090 0.000232 df S 29.629136 19.401808 6.735975 -0.000087 -0.000086 0.000042 df Au 24.028298 16.919846 13.253358 0.000079 -0.000365 -0.000340 df Au 21.865629 19.599042 17.686194 -0.000003 0.000230 0.000093 df S 23.950692 21.039159 21.523282 0.000335 0.000023 -0.000040 df Au 20.241801 21.672251 8.772897 0.000178 -0.000087 -0.000208 df S 22.128505 23.477689 4.987692 -0.000156 0.000072 -0.000148 df Au 24.120161 12.424325 16.138110 0.002543 -0.002599 0.000475 df S 21.245204 30.978366 8.796759 0.000106 0.000173 0.000154 df S 21.423965 29.236341 19.826867 -0.000277 -0.000073 -0.000092 df Au 19.823580 13.223602 13.235173 0.000020 -0.000186 -0.000253 df S 26.543396 11.442481 19.860181 -0.000026 0.000090 0.000107 df Au 24.303284 12.189963 10.798386 -0.002631 0.002390 -0.000038 df S 28.199887 10.894187 8.736942 -0.000108 -0.000097 -0.000411 df S 31.120896 18.721142 17.775156 -0.000196 0.000045 0.000035 df Au 15.867593 10.864621 15.664572 0.001293 0.002797 0.000415 df S 12.594593 8.337254 17.647926 0.000187 0.000427 -0.000139 df S 13.925268 9.367932 6.695778 -0.000074 0.000157 -0.000285 df S 13.203510 27.955940 6.639049 0.000264 -0.000083 -0.000246 df Au 17.982115 15.902747 17.670518 -0.000228 0.000126 -0.000073 df S 18.229057 13.401760 21.538064 0.000356 -0.000058 0.000120 df Au 20.701512 16.337481 8.779344 0.000220 -0.000125 -0.000055 df S 21.292134 13.875689 4.947940 -0.000139 -0.000245 0.000387 df Au 13.404812 25.505090 15.654048 0.001566 -0.002565 0.000373 df Au 10.424994 17.564723 10.730455 0.003002 0.000706 -0.000057 df S 7.294872 14.880636 8.720126 0.000262 -0.000092 0.000081 df S 12.828742 29.566279 17.745806 -0.000311 -0.000058 -0.000009 df Au 10.498759 12.136005 18.541314 0.000214 -0.000187 -0.000351 df Au 10.638713 12.138490 7.766147 -0.000131 0.000167 0.000041 df Au 17.159136 29.403479 18.671869 0.000359 -0.000056 -0.000208 df Au 17.230137 29.422253 7.760294 -0.000213 -0.000056 0.000092 df Au 28.808920 15.086109 18.774726 0.000239 0.000047 0.000053 df Au 28.913371 15.165005 7.804608 -0.000001 0.000078 0.000082 df Au 20.796537 9.997551 7.076770 0.000302 -0.000077 -0.000139 df S 20.452910 5.910547 8.822512 0.000107 0.000172 -0.000322 df Au 20.876443 6.463436 13.201223 -0.000124 -0.000014 0.000033 df Au 19.882933 9.870405 19.392762 -0.000185 -0.000179 0.000074 df S 21.497974 6.135923 17.578696 -0.000263 -0.000097 0.000173 df Au 25.707728 25.003430 7.154362 -0.000253 -0.000013 -0.000115 df S 29.390323 26.758664 8.964975 0.000180 -0.000023 -0.000093 df Au 28.682026 26.891665 13.341525 0.000164 0.000071 0.000436 df Au 26.181301 24.270917 19.425298 -0.000123 -0.000191 -0.000368 df S 28.646047 27.573947 17.722700 -0.000490 -0.000156 -0.000081 df Au 10.313798 21.710356 7.039564 -0.000233 -0.000013 0.000189 df S 6.972221 24.094577 8.781164 -0.000005 -0.000085 0.000351 df Au 7.142603 23.379686 13.154342 0.000076 -0.000082 -0.000207 df Au 10.503310 22.485016 19.311970 0.000108 0.000070 0.000016 df S 6.445281 22.978571 17.515942 -0.000321 0.000183 -0.000212 df Au 18.913105 18.876361 13.214746 -0.000267 0.000145 -0.000021 df C 6.336207 16.070916 5.591208 -0.000089 0.000080 -0.000216 df C 12.927889 6.199982 7.724104 -0.000181 -0.000067 -0.000070 df C 5.117777 15.515357 18.299844 -0.000159 -0.000013 0.000073 df C 13.554672 7.172328 20.786533 0.000003 -0.000134 0.000178 df C 5.400459 26.166159 18.400291 0.000002 -0.000192 0.000091 df C 4.070033 22.415120 7.881599 -0.000165 0.000035 -0.000056 df C 15.239237 21.629184 3.135252 -0.000112 -0.000036 -0.000050 df C 14.129254 19.146610 23.209041 -0.000056 -0.000412 0.000204 df C 11.386016 29.241226 20.896491 -0.000052 0.000237 0.000267 df C 22.848706 32.281650 18.955646 -0.000015 -0.000126 0.000162 df C 22.828094 31.273508 5.706670 0.000101 0.000200 -0.000530 df C 10.951348 30.429974 7.584968 -0.000021 0.000138 -0.000201 df C 23.312195 20.736067 3.222944 0.000124 0.000238 -0.000097 df C 29.350646 30.118175 8.096281 0.000160 0.000302 -0.000059 df C 31.931736 26.888270 18.609456 0.000006 0.000085 0.000056 df C 21.470877 22.701982 23.286771 0.000210 -0.000163 -0.000113 df C 31.676337 20.176977 20.885740 0.000051 -0.000088 0.000062 df C 28.541527 8.741586 18.983699 -0.000141 0.000161 0.000066 df C 27.614650 9.490195 5.609309 -0.000040 -0.000130 0.000048 df C 32.861846 20.177923 7.750060 0.000174 0.000068 -0.000177 df C 18.338963 14.272756 3.172037 0.000228 0.000033 0.000116 df C 23.386580 4.260642 7.976935 -0.000478 0.000086 0.000270 df C 19.282032 3.621088 18.475347 0.000565 0.000490 -0.000285 df C 20.930698 14.722137 23.263684 0.000039 0.000092 0.000195 df H 5.969963 14.441308 4.365200 0.000065 0.000049 0.000007 df H 7.798883 17.277096 4.758770 0.000099 0.000047 0.000012 df H 4.585653 17.152141 5.838882 -0.000040 -0.000215 -0.000251 df H 12.061327 6.245237 9.602719 -0.000129 -0.000131 0.000135 df H 14.624208 5.006829 7.753883 0.000141 -0.000083 0.000018 df H 11.572696 5.480819 6.327084 -0.000152 -0.000071 -0.000271 df H 4.079834 14.282227 19.604854 -0.000025 -0.000073 0.000163 df H 5.123484 14.699418 16.398192 -0.000057 -0.000155 -0.000045 df H 4.257017 17.401509 18.267262 -0.000245 0.000173 0.000061 df H 14.278950 5.245694 20.543913 -0.000158 -0.000340 0.000076 df H 11.878365 7.130505 22.005330 0.000094 0.000271 0.000089 df H 15.016559 8.373837 21.628264 0.000348 0.000002 0.000170 df H 5.272957 26.251322 20.467319 -0.000126 0.000056 -0.000235 df H 3.525906 26.465836 17.566698 0.000157 -0.000129 0.000104 df H 6.718975 27.597173 17.698199 -0.000010 -0.000058 -0.000040 df H 4.070064 20.494666 8.648734 0.000188 0.000040 -0.000073 df H 3.969853 22.369515 5.812378 -0.000094 0.000122 0.000295 df H 2.462543 23.481222 8.641694 0.000083 -0.000144 -0.000027 df H 14.064399 22.305934 1.565964 -0.000061 -0.000060 -0.000306 df H 16.913594 20.661009 2.390298 -0.000113 -0.000190 -0.000054 df H 15.832722 23.215426 4.322996 -0.000056 0.000066 0.000114 df H 15.996866 18.734543 24.006131 -0.000389 0.000265 -0.000097 df H 13.544405 17.591353 21.979092 0.000058 0.000209 0.000250 df H 12.754611 19.405502 24.738683 0.000207 0.000060 -0.000078 df H 11.770962 27.379771 21.715449 -0.000028 0.000146 -0.000141 df H 9.340681 29.505065 20.693704 0.000072 -0.000036 0.000210 df H 12.160126 30.728890 22.113967 0.000253 -0.000307 -0.000061 df H 22.284392 32.863654 17.052697 0.000023 -0.000004 0.000486 df H 24.905653 32.038175 19.043836 -0.000134 0.000153 0.000081 df H 22.235611 33.691352 20.346272 0.000166 -0.000269 -0.000194 df H 21.553319 32.257491 4.403155 0.000136 -0.000062 -0.000043 df H 23.339371 29.416869 4.943988 -0.000025 -0.000149 0.000003 df H 24.531779 32.419311 5.991865 -0.000276 0.000295 -0.000218 df H 9.063809 29.572130 7.568213 -0.000242 -0.000016 -0.000102 df H 11.056721 31.961025 6.188809 -0.000068 0.000255 -0.000208 df H 11.384038 31.153439 9.474289 0.000300 -0.000089 -0.000070 df H 24.701223 21.401541 1.833756 0.000251 0.000180 -0.000027 df H 21.690008 19.887532 2.248521 -0.000129 0.000309 -0.000120 df H 24.174922 19.333629 4.476160 -0.000041 -0.000192 0.000266 df H 29.370105 30.239175 6.028336 -0.000033 -0.000172 0.000474 df H 31.065411 30.987439 8.872061 -0.000080 -0.000201 -0.000121 df H 27.672672 31.054110 8.859794 0.000045 -0.000021 -0.000081 df H 33.107718 28.445138 17.907941 0.000026 -0.000174 0.000092 df H 32.562813 25.100788 17.781507 0.000157 0.000007 -0.000033 df H 32.039321 26.806209 20.677567 0.000237 -0.000022 -0.000194 df H 20.232545 21.264884 24.124920 -0.000040 -0.000129 0.000126 df H 20.356336 23.939423 22.059945 -0.000115 0.000059 -0.000123 df H 22.377064 23.809603 24.787464 0.000134 0.000033 0.000343 df H 32.894998 21.827923 20.601491 0.000105 0.000195 0.000165 df H 32.656809 18.787422 22.071351 -0.000042 -0.000161 -0.000063 df H 29.901509 20.759017 21.778352 0.000001 0.000056 0.000021 df H 29.421197 9.020924 17.132299 0.000073 0.000026 0.000190 df H 27.320388 7.066093 18.948902 -0.000016 0.000034 0.000064 df H 29.999263 8.539205 20.444075 0.000039 0.000238 0.000207 df H 27.345607 7.452592 5.869385 0.000121 -0.000202 -0.000099 df H 29.289636 9.821404 4.434196 -0.000155 0.000061 -0.000015 df H 25.940394 10.311943 4.712812 -0.000087 -0.000003 0.000041 df H 33.035274 22.243843 7.685832 0.000040 0.000155 -0.000145 df H 34.180575 19.308065 6.406922 0.000091 0.000024 -0.000078 df H 33.232455 19.490893 9.665612 -0.000179 -0.000058 -0.000088 df H 18.346049 12.910166 1.609899 0.000154 0.000029 -0.000157 df H 18.313807 16.204085 2.419172 -0.000208 0.000072 -0.000158 df H 16.677272 13.975292 4.366095 -0.000158 -0.000087 -0.000191 df H 23.520414 4.219651 5.908500 0.000101 0.000086 0.000077 df H 23.251541 2.324169 8.705430 0.000202 -0.000095 -0.000244 df H 25.039183 5.204533 8.790384 0.000577 -0.000019 0.000006 df H 19.191616 3.557714 20.545904 0.000015 0.000089 0.000192 df H 20.035216 1.828702 17.751575 -0.000042 -0.000088 0.000066 df H 17.402054 3.966970 17.679839 -0.000484 -0.000181 -0.000171 df H 22.528718 15.095386 22.008351 -0.000377 -0.000074 0.000381 df H 21.488653 13.378077 24.739171 0.000116 0.000234 -0.000150 df H 20.303626 16.498180 24.127473 0.000029 -0.000366 -0.000081 df binding energy -20.8334909Ha -566.90837eV -13073.474kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8989935Ha Electrostatic = -0.1887864Ha Exchange-correlation = 7.3411075Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3927407Ha ===================== Total DFT-D energy = -18979.0159009Ha Total Energy Binding E Time Iter Ef -18979.015901Ha -20.8334909Ha 230.7m 14 Df binding energy extrapolated to T=0K -20.8334909 Ha -566.90837 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 247 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.852383 11.167731 9.339297 2 S 7.611546 11.716369 11.364768 3 Au 8.387650 9.851273 4.637946 4 S 7.093665 10.209763 2.607941 5 Au 9.536750 12.852866 6.999396 6 Au 11.574587 14.082982 8.551343 7 Au 7.239068 13.396605 5.455645 8 Au 7.752224 8.175781 6.993235 9 Au 5.660578 9.329685 8.501126 10 Au 8.465766 5.913422 5.458841 11 Au 12.337881 11.913744 7.019696 12 Au 14.466000 10.744076 8.318749 13 Au 11.638376 14.238412 5.724623 14 Au 14.306624 10.722027 5.488245 15 Au 7.172986 11.075492 6.972866 16 S 4.417409 8.405199 10.338405 17 S 15.679064 10.266995 3.564525 18 Au 12.715228 8.953597 7.013375 19 Au 11.570793 10.371366 9.359131 20 S 12.674161 11.133443 11.389630 21 Au 10.711500 11.468462 4.642417 22 S 11.709901 12.423858 2.639373 23 Au 12.763840 6.574670 8.539920 24 S 11.242478 16.393045 4.655044 25 S 11.337074 15.471205 10.491926 26 Au 10.490187 6.997629 7.003752 27 S 14.046160 6.055100 10.509555 28 Au 12.860744 6.450651 5.714260 29 S 14.922738 5.764956 4.623390 30 S 16.468469 9.906802 9.406207 31 Au 8.396769 5.749310 8.289335 32 S 6.664772 4.411885 9.338880 33 S 7.368934 4.957296 3.543253 34 S 6.986997 14.793646 3.513233 35 Au 9.515725 8.415371 9.350836 36 S 9.646401 7.091906 11.397453 37 Au 10.954769 8.645423 4.645829 38 S 11.267312 7.342698 2.618337 39 Au 7.093521 13.496712 8.283766 40 Au 5.516669 9.294851 5.678312 41 S 3.860280 7.874494 4.614492 42 S 6.788678 15.645801 9.390676 43 Au 5.555704 6.422097 9.811641 44 Au 5.629764 6.423412 4.109668 45 Au 9.080224 15.559651 9.880728 46 Au 9.117796 15.569586 4.106571 47 Au 15.245024 7.983225 9.935157 48 Au 15.300297 8.024975 4.130021 49 Au 11.005053 5.290476 3.744866 50 S 10.823214 3.127727 4.668672 51 Au 11.047338 3.420303 6.985787 52 Au 10.521595 5.223194 10.262208 53 S 11.376238 3.246991 9.302245 54 Au 13.603944 13.231245 3.785925 55 S 15.552689 14.160075 4.744061 56 Au 15.177874 14.230456 7.060031 57 Au 13.854548 12.843616 10.279425 58 S 15.158835 14.591504 9.378449 59 Au 5.457827 11.488625 3.725177 60 S 3.689540 12.750301 4.646792 61 Au 3.779703 12.371997 6.960978 62 Au 5.558112 11.898558 10.219454 63 S 3.410696 12.159736 9.269037 64 Au 10.008384 9.988940 6.992943 65 C 3.352977 8.504362 2.958740 66 C 6.841144 3.280889 4.087420 67 C 2.708211 8.210373 9.683860 68 C 7.172823 3.795432 10.999759 69 C 2.857800 13.846535 9.737015 70 C 2.153769 11.861571 4.170762 71 C 8.064257 11.445671 1.659104 72 C 7.476879 10.131950 12.281695 73 C 6.025220 15.473791 11.057947 74 C 12.091015 17.082714 10.030896 75 C 12.080107 16.549228 3.019840 76 C 5.795204 16.102849 4.013792 77 C 12.336282 10.973054 1.705509 78 C 15.531693 15.937852 4.284368 79 C 16.897547 14.228660 9.847700 80 C 11.361899 12.013371 12.322828 81 C 16.762395 10.677196 11.052258 82 C 15.103525 4.625848 10.045741 83 C 14.613043 5.021995 2.968319 84 C 17.389740 10.677697 4.101155 85 C 9.704561 7.552817 1.678570 86 C 12.375645 2.254635 4.221212 87 C 10.203612 1.916197 9.776732 88 C 11.076048 7.790620 12.310611 89 H 3.159168 7.642011 2.309964 90 H 4.126991 9.142645 2.518233 91 H 2.426623 9.076522 3.089803 92 H 6.382580 3.304837 5.081540 93 H 7.738798 2.649500 4.103178 94 H 6.124007 2.900325 3.348149 95 H 2.158955 7.557829 10.374442 96 H 2.711231 7.778597 8.677550 97 H 2.252716 9.208482 9.666619 98 H 7.556095 2.775902 10.871370 99 H 6.285760 3.773301 11.644719 100 H 7.946421 4.431244 11.445184 101 H 2.790329 13.891602 10.830839 102 H 1.865829 14.005117 9.295896 103 H 3.555528 14.603795 9.365483 104 H 2.153785 10.845310 4.576713 105 H 2.100755 11.837438 3.075778 106 H 1.303122 12.425728 4.572987 107 H 7.442559 11.803792 0.828673 108 H 8.950289 10.933335 1.264891 109 H 8.378316 12.285074 2.287631 110 H 8.465177 9.913893 12.703497 111 H 7.167390 9.308943 11.630834 112 H 6.749449 10.268949 13.091147 113 H 6.228925 14.488751 11.491321 114 H 4.942876 15.613408 10.950636 115 H 6.434862 16.261028 11.702207 116 H 11.792392 17.390697 9.023899 117 H 13.179504 16.953872 10.077564 118 H 11.766578 17.828696 10.766783 119 H 11.405525 17.069929 2.330049 120 H 12.350663 15.566736 2.616246 121 H 12.981658 17.155561 3.170758 122 H 4.796361 15.648898 4.004926 123 H 5.850965 16.913046 3.274977 124 H 6.024174 16.485690 5.013578 125 H 13.071324 11.325208 0.970382 126 H 11.477858 10.524029 1.189866 127 H 12.792818 10.230916 2.368682 128 H 15.541990 16.001882 3.190058 129 H 16.439107 16.397847 4.694892 130 H 14.643748 16.433127 4.688401 131 H 17.519850 15.052519 9.476474 132 H 17.231498 13.282765 9.409568 133 H 16.954478 14.185235 10.942097 134 H 10.706602 11.252892 12.766358 135 H 10.772109 12.668197 11.673620 136 H 11.841432 12.599499 13.116961 137 H 17.407283 11.550840 10.901840 138 H 17.281239 9.941875 11.679656 139 H 15.823197 10.985199 11.524607 140 H 15.569027 4.773667 9.066022 141 H 14.457327 3.739215 10.027327 142 H 15.874926 4.518753 10.818539 143 H 14.470672 3.943742 3.105945 144 H 15.499408 5.197263 2.346476 145 H 13.727066 5.456845 2.493913 146 H 17.481514 11.770935 4.067167 147 H 18.087581 10.217388 3.390397 148 H 17.585858 10.314136 5.114822 149 H 9.708311 6.831765 0.851922 150 H 9.691249 8.574832 1.280171 151 H 8.825232 7.395406 2.310438 152 H 12.446467 2.232943 3.126644 153 H 12.304186 1.229897 4.606715 154 H 13.250165 2.754120 4.651671 155 H 10.155766 1.882661 10.872424 156 H 10.602180 0.967707 9.393729 157 H 9.208770 2.099230 9.355768 158 H 11.921684 7.988134 11.646318 159 H 11.371305 7.079374 13.091405 160 H 10.744216 8.730461 12.767709 ---------------------------------------------------------------------- Energy is -20.833490863 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.343 4.544 Dihedral: 7 39 9 40 -5.975 -5.496 Dihedral: 40 9 31 10 5.871 5.258 Dihedral: 10 31 23 28 -5.835 -5.341 Dihedral: 28 23 12 14 5.582 4.829 Dihedral: 14 12 6 13 -5.765 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 247 -18979.0159009 -0.0000337 0.000577 0.009754 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623100Ha -20.4406895Ha 1.44E-02 230.8m 1 Ef -18978.616394Ha -20.4339836Ha 1.12E-02 230.9m 2 Ef -18978.623960Ha -20.4415497Ha 2.48E-03 230.9m 3 Ef -18978.623271Ha -20.4408608Ha 1.22E-03 231.0m 4 Ef -18978.623163Ha -20.4407528Ha 8.28E-04 231.0m 5 Ef -18978.623127Ha -20.4407174Ha 5.78E-04 231.1m 6 Ef -18978.623126Ha -20.4407164Ha 9.05E-05 231.1m 7 Ef -18978.623147Ha -20.4407370Ha 3.76E-05 231.2m 8 Ef -18978.623151Ha -20.4407408Ha 1.84E-05 231.2m 9 Ef -18978.623152Ha -20.4407421Ha 1.04E-05 231.3m 10 Ef -18978.623154Ha -20.4407435Ha 4.63E-06 231.3m 11 Ef -18978.623154Ha -20.4407443Ha 2.19E-06 231.4m 12 Ef -18978.623155Ha -20.4407448Ha 9.37E-07 231.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16915Ha -4.603eV Energy of Lowest Unoccupied Molecular Orbital: -0.11532Ha -3.138eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.730045 21.102717 17.649121 0.000111 -0.000004 -0.000329 df S 14.384351 22.140373 21.475233 0.000052 -0.000083 0.000140 df Au 15.848807 18.619235 8.764521 -0.000022 -0.000069 0.000383 df S 13.406091 19.294447 4.927313 -0.000015 -0.000183 -0.000070 df Au 18.021341 24.286704 13.228126 -0.000032 0.000018 -0.000375 df Au 21.869854 26.613078 16.159122 0.001145 0.003590 0.000651 df Au 13.678260 25.314691 10.310246 -0.001800 0.002859 -0.000064 df Au 14.651576 15.451745 13.215602 0.000161 0.000282 0.000251 df Au 10.698385 17.630018 16.064588 -0.003148 -0.000686 0.000028 df Au 15.997344 11.176045 10.315891 -0.001523 -0.002491 -0.000399 df Au 23.313403 22.513605 13.265601 -0.000262 0.000454 0.000068 df Au 27.336657 20.304399 15.717390 -0.003344 -0.000437 0.000543 df Au 21.992380 26.905385 10.817765 -0.000978 -0.003779 -0.000039 df Au 27.033565 20.265488 10.368429 0.003245 0.000429 -0.000243 df Au 13.555444 20.930577 13.178291 0.000344 -0.000332 -0.000039 df S 8.343749 15.883446 19.533881 -0.000180 0.000091 0.000157 df S 29.632917 19.402602 6.737350 -0.000018 0.000030 0.000009 df Au 24.029106 16.921093 13.251658 0.000073 -0.000339 -0.000326 df Au 21.866155 19.596789 17.686397 0.000056 0.000229 0.000116 df S 23.949149 21.037665 21.523134 0.000348 -0.000185 -0.000181 df Au 20.243974 21.673733 8.773137 0.000290 -0.000078 -0.000142 df S 22.128163 23.478055 4.985185 -0.000107 0.000098 -0.000170 df Au 24.120881 12.425151 16.134424 0.002376 -0.002513 0.000163 df S 21.243279 30.977588 8.798550 0.000034 0.000155 0.000192 df S 21.426427 29.238712 19.824570 -0.000338 -0.000206 -0.000165 df Au 19.824049 13.224308 13.234971 0.000149 -0.000195 -0.000213 df S 26.545600 11.436816 19.857532 -0.000049 -0.000030 0.000303 df Au 24.301000 12.190001 10.797690 -0.002714 0.002399 0.000059 df S 28.199751 10.896334 8.739607 -0.000091 0.000165 -0.000129 df S 31.116623 18.722250 17.775428 -0.000318 0.000202 0.000007 df Au 15.864882 10.868518 15.664366 0.001230 0.002917 0.000337 df S 12.594217 8.337697 17.646922 0.000202 0.000395 -0.000171 df S 13.926330 9.363379 6.698532 0.000003 -0.000147 -0.000115 df S 13.200478 27.957598 6.643102 0.000154 -0.000044 -0.000117 df Au 17.981070 15.900895 17.669837 -0.000266 0.000123 -0.000186 df S 18.227941 13.400806 21.539960 0.000401 -0.000105 0.000268 df Au 20.700749 16.339572 8.778423 0.000251 -0.000079 -0.000033 df S 21.291961 13.876354 4.948037 -0.000101 -0.000227 0.000452 df Au 13.404462 25.504094 15.653516 0.001575 -0.002716 0.000274 df Au 10.425259 17.566848 10.731250 0.002960 0.000746 -0.000046 df S 7.297589 14.880431 8.721220 0.000310 -0.000106 0.000190 df S 12.830877 29.566174 17.744788 -0.000364 -0.000008 -0.000082 df Au 10.496554 12.136330 18.538408 0.000245 -0.000181 -0.000365 df Au 10.640426 12.137241 7.768017 -0.000217 0.000235 0.000055 df Au 17.162309 29.405368 18.669387 0.000514 -0.000050 -0.000209 df Au 17.227349 29.423117 7.764564 -0.000207 -0.000042 0.000144 df Au 28.808756 15.083733 18.772501 0.000303 0.000147 0.000014 df Au 28.915966 15.165148 7.807666 -0.000026 -0.000166 0.000136 df Au 20.795745 9.998073 7.076679 0.000278 -0.000119 -0.000093 df S 20.453258 5.911243 8.821626 0.000243 0.000121 -0.000406 df Au 20.874851 6.465954 13.200691 -0.000173 0.000009 0.000063 df Au 19.882537 9.872003 19.391811 -0.000176 -0.000165 0.000057 df S 21.498921 6.138370 17.577857 -0.000119 0.000061 0.000188 df Au 25.706251 25.003813 7.153655 -0.000356 -0.000045 -0.000098 df S 29.390129 26.759805 8.963635 0.000229 0.000109 -0.000045 df Au 28.682239 26.890162 13.339784 0.000145 0.000051 0.000351 df Au 26.180468 24.269848 19.424610 -0.000116 -0.000143 -0.000378 df S 28.646889 27.571588 17.721393 -0.000434 -0.000134 -0.000135 df Au 10.313795 21.708814 7.038383 -0.000226 -0.000066 0.000195 df S 6.972879 24.092310 8.781034 0.000090 -0.000115 0.000338 df Au 7.141566 23.378135 13.154780 0.000045 -0.000070 -0.000189 df Au 10.504016 22.485216 19.310845 0.000106 0.000075 -0.000036 df S 6.445647 22.978127 17.516854 -0.000141 -0.000025 -0.000199 df Au 18.913972 18.876020 13.214069 -0.000260 0.000123 -0.000047 df C 6.339023 16.068543 5.590568 -0.000154 0.000182 -0.000534 df C 12.926807 6.199286 7.729298 -0.000083 0.000330 -0.000232 df C 5.115990 15.516680 18.296213 0.000204 0.000000 0.000266 df C 13.554282 7.174698 20.786406 0.000058 -0.000053 0.000172 df C 5.399161 26.167664 18.399261 -0.000101 0.000307 0.000152 df C 4.069606 22.414069 7.881126 -0.000187 -0.000062 -0.000070 df C 15.240179 21.630007 3.133806 -0.000109 -0.000004 -0.000097 df C 14.129595 19.147438 23.208570 -0.000004 -0.000028 -0.000018 df C 11.388779 29.241100 20.896167 -0.000010 0.000148 0.000311 df C 22.850913 32.283745 18.951242 -0.000068 -0.000257 0.000221 df C 22.826004 31.270931 5.707716 0.000115 0.000112 -0.000636 df C 10.949409 30.430211 7.590540 0.000133 0.000039 -0.000339 df C 23.312831 20.735117 3.223559 0.000118 0.000396 0.000118 df C 29.348674 30.119291 8.096087 0.000085 0.000398 0.000014 df C 31.932775 26.885921 18.608713 0.000130 -0.000089 0.000073 df C 21.471008 22.702763 23.289602 -0.000032 0.000063 0.000095 df C 31.673884 20.174221 20.887360 0.000064 -0.000096 0.000165 df C 28.544177 8.736644 18.977785 0.000003 -0.000047 0.000042 df C 27.615771 9.492427 5.609319 -0.000101 -0.000222 -0.000296 df C 32.864237 20.179322 7.753816 0.000032 0.000032 -0.000232 df C 18.339242 14.272883 3.170524 0.000156 0.000040 0.000029 df C 23.387400 4.262346 7.977833 -0.000416 0.000276 0.000294 df C 19.281954 3.622656 18.475132 0.000186 0.000269 -0.000203 df C 20.929734 14.721321 23.263825 -0.000162 -0.000046 0.000013 df H 5.970904 14.437969 4.367446 0.000078 0.000207 0.000143 df H 7.802283 17.272217 4.757097 -0.000044 -0.000064 0.000108 df H 4.590015 17.150984 5.838082 0.000145 -0.000348 -0.000261 df H 12.064081 6.245514 9.609747 -0.000133 -0.000156 0.000130 df H 14.620914 5.002851 7.756769 0.000101 -0.000103 0.000012 df H 11.567475 5.478471 6.336839 -0.000180 -0.000184 -0.000239 df H 4.076315 14.282164 19.598831 -0.000081 -0.000111 0.000175 df H 5.120407 14.703388 16.393179 -0.000132 -0.000133 -0.000096 df H 4.254605 17.402737 18.264517 -0.000279 0.000192 0.000012 df H 14.284938 5.250263 20.543546 -0.000166 -0.000423 0.000062 df H 11.876049 7.125850 22.002648 0.000038 0.000224 0.000125 df H 15.010923 8.380689 21.630984 0.000374 0.000042 0.000185 df H 5.271046 26.253231 20.465706 -0.000088 0.000043 -0.000403 df H 3.525622 26.466786 17.563950 0.000223 -0.000137 0.000135 df H 6.719189 27.596092 17.697502 -0.000150 -0.000324 0.000076 df H 4.070220 20.493998 8.648654 0.000239 0.000110 -0.000101 df H 3.969901 22.367450 5.811642 -0.000055 0.000065 0.000190 df H 2.462631 23.481017 8.642393 -0.000022 -0.000048 0.000093 df H 14.066140 22.304311 1.562985 -0.000042 -0.000093 -0.000301 df H 16.916633 20.663613 2.391179 -0.000086 -0.000145 -0.000066 df H 15.831031 23.217236 4.321368 -0.000056 0.000009 0.000113 df H 15.996705 18.733980 24.008477 -0.000155 0.000133 0.000057 df H 13.544783 17.589801 21.980017 -0.000028 -0.000065 0.000117 df H 12.753731 19.407458 24.737804 0.000071 0.000101 0.000073 df H 11.775982 27.381025 21.717372 -0.000059 0.000106 -0.000115 df H 9.343101 29.501778 20.691907 0.000065 0.000006 0.000186 df H 12.159197 30.732096 22.112226 0.000239 -0.000248 -0.000024 df H 22.289842 32.863362 17.046200 0.000014 0.000076 0.000391 df H 24.908092 32.041787 19.042728 -0.000075 0.000177 0.000085 df H 22.235765 33.696576 20.338302 0.000172 -0.000144 -0.000153 df H 21.552756 32.257576 4.404638 0.000117 -0.000060 -0.000062 df H 23.334033 29.413677 4.944907 -0.000021 -0.000098 0.000041 df H 24.531980 32.413404 5.993678 -0.000223 0.000303 -0.000169 df H 9.061753 29.573456 7.572317 -0.000124 0.000070 -0.000046 df H 11.054492 31.964575 6.198319 -0.000126 0.000242 -0.000114 df H 11.379490 31.150132 9.481463 0.000206 -0.000137 -0.000170 df H 24.700676 21.399032 1.831666 0.000293 0.000214 -0.000216 df H 21.691762 19.882809 2.249156 -0.000197 0.000186 -0.000282 df H 24.175882 19.334667 4.479237 -0.000054 -0.000262 0.000382 df H 29.367938 30.239987 6.028086 -0.000055 -0.000214 0.000457 df H 31.062810 30.989500 8.872417 -0.000027 -0.000207 -0.000105 df H 27.669395 31.052156 8.859373 0.000113 -0.000158 -0.000137 df H 33.106543 28.445037 17.907999 -0.000027 -0.000071 0.000049 df H 32.563961 25.099716 17.778750 0.000083 0.000077 -0.000017 df H 32.040315 26.802230 20.676931 0.000243 -0.000034 -0.000124 df H 20.233773 21.266412 24.129165 0.000097 0.000020 0.000061 df H 20.356042 23.939559 22.063409 -0.000036 -0.000067 -0.000026 df H 22.379146 23.809539 24.789082 0.000051 -0.000074 0.000271 df H 32.888718 21.827371 20.603242 0.000024 0.000028 0.000204 df H 32.660030 18.785901 22.069147 -0.000039 -0.000032 -0.000120 df H 29.900025 20.751797 21.784068 0.000115 0.000046 -0.000014 df H 29.423453 9.017673 17.126812 0.000015 0.000005 0.000273 df H 27.322954 7.062014 18.941783 0.000116 0.000210 0.000098 df H 30.000930 8.532271 20.438092 -0.000115 0.000218 0.000106 df H 27.340207 7.456000 5.870032 0.000161 -0.000155 -0.000113 df H 29.293769 9.817720 4.436748 -0.000116 -0.000042 -0.000031 df H 25.944594 10.319485 4.712244 -0.000102 0.000008 0.000130 df H 33.038031 22.245286 7.689072 0.000060 0.000177 -0.000141 df H 34.184952 19.309344 6.412535 0.000146 0.000020 -0.000062 df H 33.234564 19.493199 9.669863 -0.000116 -0.000063 -0.000080 df H 18.345336 12.909693 1.609132 0.000095 0.000071 -0.000123 df H 18.314344 16.203707 2.417170 -0.000219 -0.000014 -0.000111 df H 16.677934 13.976477 4.364746 -0.000042 -0.000066 -0.000262 df H 23.521334 4.221978 5.909018 0.000040 0.000117 -0.000065 df H 23.250453 2.325371 8.706499 0.000096 -0.000294 -0.000138 df H 25.039160 5.206584 8.792862 0.000576 0.000044 0.000050 df H 19.193270 3.560451 20.545332 0.000071 0.000133 0.000053 df H 20.034883 1.830452 17.751060 -0.000044 -0.000057 0.000082 df H 17.402864 3.970151 17.679971 -0.000273 -0.000171 -0.000110 df H 22.528322 15.094397 22.008146 -0.000218 -0.000003 0.000252 df H 21.487559 13.378393 24.741254 0.000142 0.000128 0.000021 df H 20.302993 16.498340 24.127000 -0.000017 -0.000240 -0.000009 df binding energy -20.8335182Ha -566.90912eV -13073.491kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.9073942Ha Electrostatic = -0.1807487Ha Exchange-correlation = 7.3414757Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3927734Ha ===================== Total DFT-D energy = -18979.0159283Ha Total Energy Binding E Time Iter Ef -18979.015928Ha -20.8335182Ha 231.6m 14 Df binding energy extrapolated to T=0K -20.8335182 Ha -566.90912 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 248 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.853159 11.167077 9.339512 2 S 7.611870 11.716181 11.364204 3 Au 8.386828 9.852875 4.637985 4 S 7.094198 10.210182 2.607422 5 Au 9.536483 12.851970 7.000023 6 Au 11.573028 14.083035 8.551039 7 Au 7.238223 13.395958 5.455947 8 Au 7.753280 8.176711 6.993395 9 Au 5.661341 9.329404 8.501014 10 Au 8.465430 5.914108 5.458934 11 Au 12.336922 11.913687 7.019854 12 Au 14.465936 10.744625 8.317284 13 Au 11.637866 14.237717 5.724515 14 Au 14.305547 10.724034 5.486736 15 Au 7.173232 11.075985 6.973651 16 S 4.415322 8.405158 10.336884 17 S 15.681064 10.267415 3.565252 18 Au 12.715655 8.954257 7.012476 19 Au 11.571071 10.370174 9.359238 20 S 12.673344 11.132653 11.389552 21 Au 10.712650 11.469246 4.642544 22 S 11.709720 12.424052 2.638046 23 Au 12.764220 6.575107 8.537970 24 S 11.241459 16.392634 4.655992 25 S 11.338377 15.472460 10.490711 26 Au 10.490435 6.998002 7.003645 27 S 14.047327 6.052102 10.508154 28 Au 12.859536 6.450671 5.713892 29 S 14.922666 5.766092 4.624801 30 S 16.466208 9.907388 9.406351 31 Au 8.395334 5.751372 8.289225 32 S 6.664573 4.412119 9.338349 33 S 7.369496 4.954887 3.544710 34 S 6.985392 14.794524 3.515378 35 Au 9.515173 8.414391 9.350475 36 S 9.645811 7.091401 11.398456 37 Au 10.954365 8.646529 4.645342 38 S 11.267221 7.343050 2.618388 39 Au 7.093336 13.496186 8.283484 40 Au 5.516810 9.295976 5.678733 41 S 3.861718 7.874385 4.615071 42 S 6.789808 15.645745 9.390137 43 Au 5.554537 6.422269 9.810103 44 Au 5.630671 6.422751 4.110658 45 Au 9.081903 15.560651 9.879414 46 Au 9.116320 15.570043 4.108830 47 Au 15.244937 7.981968 9.933980 48 Au 15.301670 8.025051 4.131639 49 Au 11.004634 5.290753 3.744817 50 S 10.823398 3.128095 4.668204 51 Au 11.046496 3.421635 6.985505 52 Au 10.521386 5.224039 10.261705 53 S 11.376739 3.248285 9.301801 54 Au 13.603162 13.231448 3.785551 55 S 15.552587 14.160679 4.743351 56 Au 15.177987 14.229661 7.059110 57 Au 13.854107 12.843050 10.279061 58 S 15.159281 14.590256 9.377757 59 Au 5.457825 11.487809 3.724552 60 S 3.689889 12.749101 4.646723 61 Au 3.779154 12.371176 6.961210 62 Au 5.558486 11.898664 10.218859 63 S 3.410890 12.159501 9.269520 64 Au 10.008843 9.988760 6.992584 65 C 3.354467 8.503107 2.958401 66 C 6.840572 3.280521 4.090169 67 C 2.707265 8.211074 9.681939 68 C 7.172617 3.796687 10.999692 69 C 2.857113 13.847332 9.736470 70 C 2.153543 11.861015 4.170512 71 C 8.064756 11.446107 1.658339 72 C 7.477060 10.132388 12.281446 73 C 6.026683 15.473724 11.057775 74 C 12.092182 17.083822 10.028565 75 C 12.079001 16.547864 3.020393 76 C 5.794178 16.102974 4.016741 77 C 12.336619 10.972552 1.705834 78 C 15.530650 15.938443 4.284265 79 C 16.898097 14.227417 9.847307 80 C 11.361968 12.013785 12.324327 81 C 16.761097 10.675738 11.053115 82 C 15.104928 4.623233 10.042611 83 C 14.613637 5.023176 2.968324 84 C 17.391005 10.678437 4.103143 85 C 9.704709 7.552884 1.677769 86 C 12.376079 2.255536 4.221688 87 C 10.203571 1.917027 9.776619 88 C 11.075538 7.790187 12.310686 89 H 3.159666 7.640244 2.311153 90 H 4.128791 9.140063 2.517347 91 H 2.428932 9.075910 3.089380 92 H 6.384037 3.304984 5.085259 93 H 7.737055 2.647394 4.104705 94 H 6.121244 2.899082 3.353311 95 H 2.157093 7.557796 10.371255 96 H 2.709602 7.780698 8.674897 97 H 2.251440 9.209132 9.665166 98 H 7.559264 2.778319 10.871176 99 H 6.284534 3.770837 11.643300 100 H 7.943438 4.434869 11.446624 101 H 2.789318 13.892612 10.829985 102 H 1.865679 14.005620 9.294442 103 H 3.555642 14.603223 9.365114 104 H 2.153868 10.844957 4.576671 105 H 2.100781 11.836345 3.075388 106 H 1.303168 12.425619 4.573357 107 H 7.443481 11.802933 0.827096 108 H 8.951896 10.934713 1.265357 109 H 8.377421 12.286032 2.286769 110 H 8.465092 9.913595 12.704739 111 H 7.167590 9.308122 11.631324 112 H 6.748984 10.269985 13.090682 113 H 6.231581 14.489414 11.492339 114 H 4.944156 15.611668 10.949686 115 H 6.434370 16.262725 11.701286 116 H 11.795276 17.390542 9.020460 117 H 13.180795 16.955783 10.076978 118 H 11.766660 17.831460 10.762566 119 H 11.405227 17.069974 2.330834 120 H 12.347839 15.565047 2.616732 121 H 12.981765 17.152435 3.171718 122 H 4.795273 15.649599 4.007098 123 H 5.849785 16.914925 3.280009 124 H 6.021767 16.483940 5.017374 125 H 13.071035 11.323880 0.969276 126 H 11.478786 10.521529 1.190202 127 H 12.793326 10.231465 2.370310 128 H 15.540844 16.002312 3.189926 129 H 16.437731 16.398937 4.695081 130 H 14.642014 16.432093 4.688178 131 H 17.519228 15.052465 9.476505 132 H 17.232106 13.282198 9.408109 133 H 16.955005 14.183130 10.941761 134 H 10.707252 11.253701 12.768604 135 H 10.771954 12.668269 11.675453 136 H 11.842534 12.599466 13.117817 137 H 17.403960 11.550547 10.902766 138 H 17.282944 9.941070 11.678489 139 H 15.822412 10.981378 11.527632 140 H 15.570221 4.771947 9.063118 141 H 14.458685 3.737057 10.023560 142 H 15.875809 4.515083 10.815373 143 H 14.467814 3.945545 3.106287 144 H 15.501595 5.195313 2.347826 145 H 13.729288 5.460836 2.493612 146 H 17.482973 11.771698 4.068882 147 H 18.089898 10.218065 3.393367 148 H 17.586974 10.315357 5.117071 149 H 9.707933 6.831515 0.851516 150 H 9.691534 8.574632 1.279111 151 H 8.825583 7.396033 2.309724 152 H 12.446954 2.234175 3.126918 153 H 12.303610 1.230533 4.607281 154 H 13.250153 2.755206 4.652982 155 H 10.156641 1.884110 10.872121 156 H 10.602004 0.968633 9.393456 157 H 9.209199 2.100913 9.355838 158 H 11.921474 7.987611 11.646209 159 H 11.370727 7.079541 13.092508 160 H 10.743881 8.730545 12.767458 ---------------------------------------------------------------------- Energy is -20.833518237 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.327 4.544 Dihedral: 7 39 9 40 -5.986 -5.496 Dihedral: 40 9 31 10 5.865 5.258 Dihedral: 10 31 23 28 -5.808 -5.341 Dihedral: 28 23 12 14 5.587 4.829 Dihedral: 14 12 6 13 -5.768 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 248 -18979.0159283 -0.0000274 0.000636 0.012159 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623086Ha -20.4406756Ha 1.44E-02 231.7m 1 Ef -18978.616379Ha -20.4339688Ha 1.12E-02 231.8m 2 Ef -18978.623954Ha -20.4415438Ha 2.49E-03 231.8m 3 Ef -18978.623261Ha -20.4408512Ha 1.22E-03 231.9m 4 Ef -18978.623152Ha -20.4407424Ha 8.32E-04 231.9m 5 Ef -18978.623116Ha -20.4407059Ha 5.78E-04 232.0m 6 Ef -18978.623114Ha -20.4407043Ha 9.05E-05 232.0m 7 Ef -18978.623135Ha -20.4407249Ha 3.76E-05 232.1m 8 Ef -18978.623139Ha -20.4407287Ha 1.84E-05 232.1m 9 Ef -18978.623140Ha -20.4407300Ha 1.04E-05 232.2m 10 Ef -18978.623141Ha -20.4407314Ha 4.57E-06 232.2m 11 Ef -18978.623142Ha -20.4407323Ha 2.15E-06 232.3m 12 Ef -18978.623143Ha -20.4407328Ha 9.23E-07 232.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16915Ha -4.603eV Energy of Lowest Unoccupied Molecular Orbital: -0.11531Ha -3.138eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.730916 21.101749 17.649726 0.000074 0.000049 -0.000279 df S 14.384260 22.139847 21.473847 -0.000019 -0.000086 0.000119 df Au 15.847138 18.622517 8.764060 -0.000151 -0.000028 0.000276 df S 13.406554 19.295453 4.926862 -0.000106 -0.000086 0.000050 df Au 18.020737 24.284848 13.229901 -0.000021 -0.000013 -0.000266 df Au 21.866671 26.613331 16.157299 0.001041 0.003558 0.000582 df Au 13.676613 25.313751 10.310463 -0.001827 0.002839 -0.000070 df Au 14.652999 15.452855 13.215843 0.000266 0.000171 0.000339 df Au 10.699276 17.629393 16.064300 -0.003079 -0.000687 -0.000004 df Au 15.996638 11.176674 10.317127 -0.001574 -0.002476 -0.000405 df Au 23.312088 22.513125 13.265447 -0.000254 0.000398 0.000079 df Au 27.336387 20.305935 15.713796 -0.003387 -0.000488 0.000385 df Au 21.990867 26.904543 10.816750 -0.000965 -0.003741 -0.000062 df Au 27.031882 20.268872 10.365356 0.003198 0.000462 -0.000222 df Au 13.554780 20.932196 13.179516 0.000304 -0.000138 -0.000009 df S 8.338007 15.883741 19.529942 -0.000382 0.000063 0.000047 df S 29.637809 19.404433 6.738913 0.000039 0.000129 -0.000017 df Au 24.030089 16.922622 13.250511 0.000076 -0.000242 -0.000267 df Au 21.866520 19.594210 17.685825 0.000118 0.000202 0.000092 df S 23.947278 21.037202 21.522105 0.000296 -0.000330 -0.000234 df Au 20.245507 21.675356 8.773522 0.000369 -0.000064 -0.000071 df S 22.128681 23.477870 4.983041 -0.000075 0.000138 -0.000188 df Au 24.122247 12.426101 16.130718 0.002229 -0.002416 -0.000108 df S 21.240910 30.975857 8.798512 -0.000015 0.000096 0.000127 df S 21.430189 29.242155 19.821688 -0.000309 -0.000300 -0.000172 df Au 19.824476 13.224270 13.235567 0.000230 -0.000220 -0.000144 df S 26.548504 11.430035 19.854029 -0.000060 -0.000101 0.000433 df Au 24.299106 12.189948 10.796643 -0.002733 0.002363 0.000117 df S 28.199179 10.899448 8.740944 -0.000088 0.000376 0.000163 df S 31.111838 18.723160 17.776772 -0.000362 0.000348 -0.000004 df Au 15.861803 10.871844 15.664479 0.001202 0.003046 0.000221 df S 12.593248 8.338319 17.648045 0.000247 0.000236 -0.000125 df S 13.927178 9.357882 6.702631 0.000045 -0.000376 0.000063 df S 13.195699 27.960395 6.647814 0.000015 -0.000022 -0.000003 df Au 17.980054 15.898886 17.669525 -0.000285 0.000081 -0.000243 df S 18.227213 13.399699 21.541133 0.000338 -0.000158 0.000332 df Au 20.699273 16.341424 8.777753 0.000254 -0.000014 -0.000013 df S 21.291333 13.876791 4.948041 -0.000048 -0.000163 0.000432 df Au 13.404782 25.503300 15.652938 0.001612 -0.002898 0.000146 df Au 10.425574 17.568829 10.731648 0.002929 0.000790 -0.000032 df S 7.300189 14.880743 8.720881 0.000258 -0.000042 0.000217 df S 12.833979 29.565602 17.745549 -0.000321 0.000059 -0.000117 df Au 10.492458 12.137178 18.537028 0.000198 -0.000073 -0.000323 df Au 10.642258 12.134843 7.769981 -0.000212 0.000215 0.000038 df Au 17.165493 29.407902 18.667655 0.000483 -0.000024 -0.000247 df Au 17.223918 29.424495 7.767651 -0.000129 0.000005 0.000200 df Au 28.808239 15.080485 18.770421 0.000316 0.000184 0.000000 df Au 28.919054 15.166621 7.809874 -0.000032 -0.000342 0.000159 df Au 20.794216 9.998236 7.077236 0.000230 -0.000160 -0.000039 df S 20.454937 5.910907 8.821442 0.000276 0.000082 -0.000345 df Au 20.873875 6.467394 13.200164 -0.000213 0.000036 0.000063 df Au 19.882787 9.873370 19.390367 -0.000148 -0.000136 0.000050 df S 21.498856 6.139588 17.576803 0.000055 0.000246 0.000119 df Au 25.705725 25.003936 7.153545 -0.000348 -0.000041 -0.000037 df S 29.389059 26.762443 8.962304 0.000194 0.000225 0.000048 df Au 28.683354 26.889431 13.337561 0.000134 0.000021 0.000139 df Au 26.179898 24.269935 19.424019 -0.000132 -0.000093 -0.000355 df S 28.650429 27.569066 17.720393 -0.000270 -0.000100 -0.000118 df Au 10.314057 21.707839 7.036930 -0.000149 -0.000145 0.000159 df S 6.972362 24.089342 8.779961 0.000168 -0.000125 0.000247 df Au 7.139880 23.377674 13.155165 0.000001 -0.000056 -0.000094 df Au 10.504318 22.484926 19.309279 0.000071 0.000062 -0.000098 df S 6.446451 22.979579 17.517648 0.000087 -0.000223 -0.000152 df Au 18.915028 18.874986 13.213434 -0.000167 0.000072 -0.000068 df C 6.343690 16.066135 5.588598 -0.000102 0.000183 -0.000640 df C 12.925663 6.197512 7.736980 0.000054 0.000549 -0.000345 df C 5.112597 15.517899 18.290165 0.000426 0.000067 0.000388 df C 13.554060 7.178845 20.788041 0.000149 0.000006 0.000125 df C 5.400303 26.171384 18.398293 -0.000118 0.000661 0.000124 df C 4.069158 22.409980 7.880828 -0.000123 -0.000161 -0.000044 df C 15.241603 21.629930 3.132879 -0.000089 -0.000030 -0.000103 df C 14.129838 19.147894 23.207730 0.000030 0.000385 -0.000213 df C 11.392719 29.239146 20.897404 0.000028 0.000028 0.000228 df C 22.853609 32.287058 18.945275 -0.000078 -0.000408 0.000260 df C 22.823365 31.266818 5.707945 0.000096 -0.000019 -0.000514 df C 10.946541 30.431715 7.598701 0.000195 -0.000115 -0.000453 df C 23.314517 20.733786 3.223989 0.000102 0.000437 0.000314 df C 29.343602 30.121550 8.095552 -0.000064 0.000317 0.000145 df C 31.935631 26.880981 18.607792 0.000187 -0.000270 0.000055 df C 21.470400 22.702994 23.291064 -0.000217 0.000218 0.000277 df C 31.668848 20.171038 20.890496 0.000100 -0.000052 0.000183 df C 28.547891 8.730943 18.970718 0.000153 -0.000180 0.000118 df C 27.615879 9.497302 5.607632 -0.000129 -0.000243 -0.000574 df C 32.867398 20.180836 7.759438 -0.000139 0.000056 -0.000250 df C 18.338627 14.273622 3.169928 0.000069 0.000056 -0.000054 df C 23.391484 4.264463 7.978848 -0.000070 0.000373 0.000224 df C 19.278847 3.623984 18.474963 -0.000338 -0.000040 -0.000053 df C 20.929932 14.720793 23.263094 -0.000298 -0.000211 -0.000127 df H 5.973244 14.434400 4.368108 0.000088 0.000267 0.000199 df H 7.808084 17.266730 4.753474 -0.000138 -0.000107 0.000145 df H 4.596446 17.151330 5.834873 0.000204 -0.000373 -0.000248 df H 12.066456 6.246112 9.618907 -0.000118 -0.000149 0.000079 df H 14.617470 4.998375 7.762672 -0.000038 -0.000045 -0.000007 df H 11.562612 5.475015 6.348998 -0.000169 -0.000260 -0.000184 df H 4.070816 14.282421 19.590352 -0.000126 -0.000120 0.000184 df H 5.117140 14.707055 16.386050 -0.000174 -0.000085 -0.000095 df H 4.250983 17.403590 18.258976 -0.000251 0.000090 -0.000020 df H 14.291387 5.257079 20.545329 -0.000214 -0.000384 0.000053 df H 11.874184 7.122772 22.001893 0.000005 0.000172 0.000129 df H 15.005315 8.389465 21.634987 0.000360 0.000035 0.000178 df H 5.271028 26.256625 20.464660 -0.000028 0.000026 -0.000401 df H 3.528001 26.471881 17.560295 0.000152 -0.000107 0.000080 df H 6.722975 27.597405 17.698308 -0.000235 -0.000487 0.000174 df H 4.071290 20.489924 8.648216 0.000249 0.000137 -0.000122 df H 3.969357 22.362774 5.810889 -0.000002 0.000007 0.000017 df H 2.461934 23.476309 8.644228 -0.000179 0.000066 0.000254 df H 14.068403 22.301291 1.560080 -0.000088 -0.000115 -0.000316 df H 16.920391 20.664743 2.393738 -0.000034 -0.000116 -0.000064 df H 15.829692 23.218677 4.319803 -0.000041 -0.000019 0.000129 df H 15.996888 18.732772 24.009642 0.000134 -0.000015 0.000216 df H 13.544625 17.588051 21.980406 -0.000125 -0.000362 -0.000035 df H 12.752931 19.408852 24.736771 -0.000085 0.000142 0.000215 df H 11.782669 27.380373 21.721189 -0.000072 -0.000028 -0.000032 df H 9.346583 29.496620 20.691916 0.000031 0.000079 0.000168 df H 12.158716 30.733987 22.112313 0.000239 -0.000117 0.000060 df H 22.295568 32.863179 17.037549 -0.000026 0.000150 0.000182 df H 24.910995 32.046081 19.040335 -0.000000 0.000148 0.000106 df H 22.236031 33.703146 20.329051 0.000127 0.000050 0.000009 df H 21.551906 32.256220 4.404670 0.000039 -0.000030 -0.000147 df H 23.328249 29.409183 4.944312 0.000003 -0.000045 0.000049 df H 24.532066 32.405545 5.994151 -0.000143 0.000302 -0.000129 df H 9.058889 29.576365 7.579072 0.000070 0.000184 -0.000005 df H 11.051305 31.969489 6.210386 -0.000175 0.000240 -0.000061 df H 11.374787 31.147707 9.491342 0.000120 -0.000162 -0.000219 df H 24.701736 21.396620 1.830311 0.000331 0.000234 -0.000370 df H 21.694913 19.878255 2.249001 -0.000226 0.000096 -0.000416 df H 24.177918 19.335434 4.481765 -0.000078 -0.000253 0.000427 df H 29.363824 30.242438 6.027044 -0.000082 -0.000225 0.000276 df H 31.056156 30.994352 8.873691 0.000112 -0.000146 -0.000026 df H 27.662185 31.051068 8.857740 0.000143 -0.000225 -0.000167 df H 33.108397 28.441215 17.906948 -0.000059 0.000072 -0.000037 df H 32.565725 25.095134 17.776806 0.000018 0.000131 0.000015 df H 32.042754 26.796274 20.676265 0.000217 -0.000066 -0.000016 df H 20.234624 21.266462 24.131094 0.000230 0.000127 -0.000028 df H 20.354703 23.939442 22.065917 0.000032 -0.000168 0.000065 df H 22.380218 23.808982 24.789496 0.000000 -0.000160 0.000175 df H 32.878868 21.827271 20.607230 -0.000045 -0.000129 0.000229 df H 32.661356 18.783941 22.068225 -0.000011 0.000033 -0.000144 df H 29.895268 20.742463 21.791599 0.000146 0.000050 0.000012 df H 29.426360 9.014248 17.119647 -0.000001 0.000020 0.000235 df H 27.326427 7.056817 18.933363 0.000163 0.000284 0.000129 df H 30.004056 8.524411 20.430786 -0.000224 0.000186 0.000049 df H 27.332614 7.461995 5.868033 0.000169 -0.000137 -0.000123 df H 29.297201 9.816505 4.437921 -0.000061 -0.000127 -0.000055 df H 25.948045 10.329950 4.709480 -0.000152 -0.000007 0.000175 df H 33.041913 22.246624 7.694198 0.000066 0.000134 -0.000139 df H 34.190483 19.310511 6.420336 0.000222 -0.000001 -0.000084 df H 33.236620 19.495598 9.676173 -0.000045 -0.000064 -0.000056 df H 18.343860 12.910427 1.608576 0.000068 0.000063 -0.000118 df H 18.315059 16.204609 2.417571 -0.000178 -0.000062 -0.000044 df H 16.677721 13.978001 4.364621 0.000017 -0.000055 -0.000280 df H 23.525492 4.225251 5.909806 -0.000026 0.000162 -0.000172 df H 23.252617 2.327485 8.708337 -0.000039 -0.000409 -0.000013 df H 25.040788 5.210068 8.796438 0.000443 0.000050 0.000071 df H 19.191688 3.563612 20.544755 0.000113 0.000209 -0.000092 df H 20.031051 1.831981 17.749933 -0.000014 -0.000020 0.000052 df H 17.401326 3.974571 17.679738 0.000008 -0.000158 -0.000025 df H 22.528957 15.093947 22.006550 0.000013 0.000092 0.000065 df H 21.487596 13.378893 24.742555 0.000172 -0.000016 0.000225 df H 20.302785 16.498929 24.125380 -0.000114 -0.000041 0.000081 df binding energy -20.8335459Ha -566.90987eV -13073.509kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.9225502Ha Electrostatic = -0.1656584Ha Exchange-correlation = 7.3415536Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3928132Ha ===================== Total DFT-D energy = -18979.0159560Ha Total Energy Binding E Time Iter Ef -18979.015956Ha -20.8335459Ha 232.5m 14 Df binding energy extrapolated to T=0K -20.8335459 Ha -566.90987 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 249 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.853619 11.166565 9.339833 2 S 7.611823 11.715902 11.363470 3 Au 8.385944 9.854611 4.637741 4 S 7.094443 10.210714 2.607183 5 Au 9.536163 12.850988 7.000962 6 Au 11.571344 14.083168 8.550074 7 Au 7.237352 13.395460 5.456062 8 Au 7.754033 8.177299 6.993523 9 Au 5.661813 9.329073 8.500861 10 Au 8.465056 5.914441 5.459589 11 Au 12.336226 11.913433 7.019772 12 Au 14.465793 10.745438 8.315383 13 Au 11.637066 14.237271 5.723977 14 Au 14.304656 10.725825 5.485110 15 Au 7.172881 11.076841 6.974299 16 S 4.412283 8.405314 10.334800 17 S 15.683653 10.268384 3.566079 18 Au 12.716175 8.955066 7.011868 19 Au 11.571264 10.368810 9.358935 20 S 12.672354 11.132408 11.389007 21 Au 10.713461 11.470104 4.642748 22 S 11.709994 12.423954 2.636912 23 Au 12.764944 6.575610 8.536008 24 S 11.240206 16.391718 4.655972 25 S 11.340368 15.474282 10.489185 26 Au 10.490661 6.997982 7.003960 27 S 14.048864 6.048514 10.506300 28 Au 12.858533 6.450643 5.713337 29 S 14.922363 5.767740 4.625508 30 S 16.463676 9.907870 9.407063 31 Au 8.393705 5.753132 8.289285 32 S 6.664060 4.412448 9.338943 33 S 7.369945 4.951978 3.546880 34 S 6.982863 14.796004 3.517872 35 Au 9.514635 8.413328 9.350310 36 S 9.645426 7.090815 11.399077 37 Au 10.953584 8.647509 4.644987 38 S 11.266888 7.343282 2.618390 39 Au 7.093505 13.495765 8.283178 40 Au 5.516976 9.297024 5.678944 41 S 3.863094 7.874550 4.614891 42 S 6.791449 15.645443 9.390540 43 Au 5.552370 6.422718 9.809373 44 Au 5.631640 6.421483 4.111697 45 Au 9.083588 15.561992 9.878498 46 Au 9.114505 15.570772 4.110464 47 Au 15.244663 7.980249 9.932879 48 Au 15.303304 8.025830 4.132808 49 Au 11.003825 5.290839 3.745112 50 S 10.824287 3.127917 4.668106 51 Au 11.045979 3.422398 6.985226 52 Au 10.521518 5.224762 10.260940 53 S 11.376704 3.248930 9.301244 54 Au 13.602884 13.231513 3.785493 55 S 15.552020 14.162075 4.742647 56 Au 15.178577 14.229274 7.057933 57 Au 13.853805 12.843097 10.278748 58 S 15.161154 14.588922 9.377228 59 Au 5.457964 11.487294 3.723783 60 S 3.689615 12.747531 4.646155 61 Au 3.778262 12.370932 6.961413 62 Au 5.558646 11.898510 10.218030 63 S 3.411315 12.160269 9.269940 64 Au 10.009402 9.988213 6.992248 65 C 3.356936 8.501833 2.957359 66 C 6.839966 3.279582 4.094234 67 C 2.705470 8.211718 9.678738 68 C 7.172500 3.798881 11.000558 69 C 2.857717 13.849300 9.735958 70 C 2.153306 11.858851 4.170355 71 C 8.065509 11.446066 1.657848 72 C 7.477188 10.132629 12.281002 73 C 6.028767 15.472690 11.058430 74 C 12.093609 17.085575 10.025408 75 C 12.077605 16.545687 3.020514 76 C 5.792660 16.103770 4.021059 77 C 12.337511 10.971847 1.706062 78 C 15.527965 15.939638 4.283982 79 C 16.899608 14.224803 9.846819 80 C 11.361647 12.013907 12.325100 81 C 16.758433 10.674054 11.054774 82 C 15.106893 4.620216 10.038872 83 C 14.613694 5.025756 2.967431 84 C 17.392678 10.679238 4.106118 85 C 9.704384 7.553275 1.677454 86 C 12.378240 2.256657 4.222224 87 C 10.201927 1.917730 9.776530 88 C 11.075643 7.789908 12.310299 89 H 3.160905 7.638356 2.311503 90 H 4.131860 9.137160 2.515430 91 H 2.432334 9.076093 3.087682 92 H 6.385294 3.305300 5.090106 93 H 7.735232 2.645026 4.107829 94 H 6.118671 2.897253 3.359745 95 H 2.154183 7.557932 10.366768 96 H 2.707874 7.782638 8.671124 97 H 2.249523 9.209583 9.662234 98 H 7.562676 2.781927 10.872120 99 H 6.283548 3.769209 11.642900 100 H 7.940471 4.439514 11.448742 101 H 2.789308 13.894407 10.829431 102 H 1.866938 14.008316 9.292508 103 H 3.557645 14.603918 9.365541 104 H 2.154434 10.842801 4.576439 105 H 2.100493 11.833870 3.074990 106 H 1.302800 12.423128 4.574328 107 H 7.444678 11.801335 0.825559 108 H 8.953886 10.935311 1.266712 109 H 8.376712 12.286795 2.285941 110 H 8.465189 9.912956 12.705356 111 H 7.167507 9.307196 11.631530 112 H 6.748561 10.270722 13.090136 113 H 6.235120 14.489069 11.494358 114 H 4.945999 15.608939 10.949690 115 H 6.434116 16.263726 11.701332 116 H 11.798306 17.390445 9.015883 117 H 13.182331 16.958056 10.075711 118 H 11.766801 17.834937 10.757670 119 H 11.404778 17.069257 2.330851 120 H 12.344778 15.562669 2.616417 121 H 12.981810 17.148276 3.171968 122 H 4.793758 15.651138 4.010672 123 H 5.848099 16.917525 3.286395 124 H 6.019278 16.482657 5.022602 125 H 13.071596 11.322604 0.968559 126 H 11.480454 10.519119 1.190120 127 H 12.794403 10.231871 2.371648 128 H 15.538666 16.003609 3.189374 129 H 16.434210 16.401505 4.695755 130 H 14.638198 16.431518 4.687314 131 H 17.520209 15.050443 9.475949 132 H 17.233039 13.279773 9.407081 133 H 16.956295 14.179978 10.941408 134 H 10.707702 11.253727 12.769625 135 H 10.771245 12.668207 11.676780 136 H 11.843101 12.599170 13.118036 137 H 17.398748 11.550494 10.904877 138 H 17.283645 9.940033 11.678002 139 H 15.819895 10.976439 11.531618 140 H 15.571759 4.770135 9.059327 141 H 14.460523 3.734307 10.019104 142 H 15.877463 4.510924 10.811506 143 H 14.463796 3.948718 3.105229 144 H 15.503411 5.194671 2.348447 145 H 13.731114 5.466374 2.492150 146 H 17.485028 11.772407 4.071594 147 H 18.092824 10.218682 3.397495 148 H 17.588062 10.316626 5.120410 149 H 9.707153 6.831904 0.851222 150 H 9.691912 8.575110 1.279324 151 H 8.825470 7.396840 2.309658 152 H 12.449154 2.235907 3.127335 153 H 12.304755 1.231652 4.608254 154 H 13.251014 2.757049 4.654874 155 H 10.155804 1.885782 10.871816 156 H 10.599976 0.969442 9.392860 157 H 9.208385 2.103253 9.355714 158 H 11.921811 7.987373 11.645365 159 H 11.370746 7.079805 13.093196 160 H 10.743771 8.730857 12.766601 ---------------------------------------------------------------------- Energy is -20.833545939 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.313 4.544 Dihedral: 7 39 9 40 -5.983 -5.496 Dihedral: 40 9 31 10 5.857 5.258 Dihedral: 10 31 23 28 -5.781 -5.341 Dihedral: 28 23 12 14 5.582 4.829 Dihedral: 14 12 6 13 -5.772 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 249 -18979.0159560 -0.0000277 0.000661 0.012756 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623055Ha -20.4406453Ha 1.44E-02 232.6m 1 Ef -18978.616359Ha -20.4339486Ha 1.12E-02 232.7m 2 Ef -18978.623939Ha -20.4415288Ha 2.49E-03 232.7m 3 Ef -18978.623242Ha -20.4408318Ha 1.22E-03 232.8m 4 Ef -18978.623132Ha -20.4407224Ha 8.31E-04 232.8m 5 Ef -18978.623096Ha -20.4406857Ha 5.76E-04 232.9m 6 Ef -18978.623094Ha -20.4406844Ha 9.04E-05 232.9m 7 Ef -18978.623115Ha -20.4407050Ha 3.76E-05 233.0m 8 Ef -18978.623119Ha -20.4407088Ha 1.84E-05 233.0m 9 Ef -18978.623120Ha -20.4407101Ha 1.04E-05 233.1m 10 Ef -18978.623121Ha -20.4407114Ha 4.77E-06 233.1m 11 Ef -18978.623122Ha -20.4407123Ha 2.26E-06 233.2m 12 Ef -18978.623123Ha -20.4407128Ha 9.57E-07 233.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16914Ha -4.602eV Energy of Lowest Unoccupied Molecular Orbital: -0.11530Ha -3.138eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.731265 21.101051 17.650547 0.000008 0.000134 -0.000178 df S 14.384284 22.138727 21.472485 -0.000069 -0.000077 0.000057 df Au 15.845706 18.626606 8.763218 -0.000269 0.000032 0.000108 df S 13.407510 19.296988 4.926548 -0.000168 0.000064 0.000153 df Au 18.020125 24.283471 13.232412 -0.000023 -0.000021 -0.000115 df Au 21.863125 26.613696 16.155017 0.000922 0.003476 0.000449 df Au 13.674992 25.313197 10.310515 -0.001856 0.002819 -0.000097 df Au 14.654329 15.453726 13.215598 0.000354 0.000039 0.000388 df Au 10.699928 17.628786 16.063568 -0.003033 -0.000704 0.000016 df Au 15.996116 11.177021 10.319045 -0.001613 -0.002438 -0.000371 df Au 23.311337 22.512664 13.265168 -0.000178 0.000267 0.000134 df Au 27.335686 20.307793 15.709943 -0.003509 -0.000522 0.000167 df Au 21.989392 26.904532 10.815471 -0.000951 -0.003609 -0.000133 df Au 27.030895 20.272475 10.362356 0.003171 0.000494 -0.000215 df Au 13.553563 20.934496 13.180367 0.000237 0.000108 0.000010 df S 8.331473 15.884142 19.524398 -0.000475 0.000012 -0.000102 df S 29.643767 19.407537 6.741161 0.000085 0.000197 -0.000025 df Au 24.030983 16.924559 13.249673 0.000082 -0.000087 -0.000166 df Au 21.866683 19.591873 17.684525 0.000170 0.000153 0.000026 df S 23.944382 21.037948 21.520619 0.000112 -0.000371 -0.000172 df Au 20.246702 21.677441 8.774133 0.000419 -0.000053 -0.000005 df S 22.129098 23.476892 4.980570 -0.000053 0.000181 -0.000180 df Au 24.124207 12.427253 16.126770 0.002129 -0.002316 -0.000290 df S 21.238431 30.973665 8.797697 -0.000035 0.000003 -0.000023 df S 21.435096 29.246783 19.818966 -0.000198 -0.000336 -0.000111 df Au 19.824647 13.223902 13.236586 0.000241 -0.000249 -0.000058 df S 26.551851 11.422331 19.848844 -0.000029 -0.000159 0.000436 df Au 24.297672 12.190055 10.794848 -0.002676 0.002276 0.000108 df S 28.198382 10.903314 8.741346 -0.000140 0.000462 0.000370 df S 31.106661 18.723707 17.778579 -0.000343 0.000476 -0.000005 df Au 15.858412 10.874286 15.664719 0.001187 0.003148 0.000098 df S 12.592165 8.338569 17.650581 0.000327 -0.000010 -0.000006 df S 13.927922 9.351975 6.707436 0.000045 -0.000497 0.000222 df S 13.190010 27.964053 6.653262 -0.000128 0.000003 0.000109 df Au 17.979694 15.896987 17.669388 -0.000267 0.000004 -0.000231 df S 18.226764 13.398930 21.541201 0.000189 -0.000193 0.000310 df Au 20.696940 16.343291 8.777284 0.000217 0.000069 0.000011 df S 21.290058 13.877360 4.947902 -0.000037 -0.000048 0.000311 df Au 13.405247 25.502615 15.652572 0.001657 -0.003075 0.000020 df Au 10.426575 17.570731 10.731175 0.002906 0.000832 -0.000032 df S 7.302872 14.881349 8.720049 0.000115 0.000104 0.000129 df S 12.837939 29.564250 17.747732 -0.000201 0.000099 -0.000101 df Au 10.487307 12.138073 18.536296 0.000097 0.000121 -0.000244 df Au 10.644490 12.131526 7.772453 -0.000111 0.000112 0.000003 df Au 17.168603 29.410670 18.666965 0.000280 0.000014 -0.000325 df Au 17.220139 29.426483 7.770259 -0.000018 0.000063 0.000257 df Au 28.807136 15.076592 18.768173 0.000263 0.000164 0.000014 df Au 28.922403 15.169788 7.811831 -0.000019 -0.000396 0.000159 df Au 20.792162 9.998380 7.078473 0.000170 -0.000198 0.000029 df S 20.457101 5.910091 8.822252 0.000248 0.000042 -0.000172 df Au 20.873506 6.468124 13.199985 -0.000242 0.000069 0.000032 df Au 19.883325 9.874584 19.388461 -0.000118 -0.000080 0.000051 df S 21.498239 6.139602 17.575923 0.000193 0.000372 0.000003 df Au 25.704942 25.004199 7.153068 -0.000254 0.000018 0.000062 df S 29.386527 26.765324 8.960280 0.000075 0.000287 0.000162 df Au 28.685067 26.888527 13.334665 0.000129 -0.000014 -0.000139 df Au 26.179625 24.270826 19.423644 -0.000153 -0.000041 -0.000307 df S 28.655940 27.566169 17.719134 0.000021 -0.000075 -0.000059 df Au 10.314618 21.707244 7.035100 -0.000039 -0.000231 0.000101 df S 6.971151 24.085718 8.778440 0.000185 -0.000142 0.000090 df Au 7.137890 23.377775 13.155871 -0.000045 -0.000042 0.000056 df Au 10.504705 22.484480 19.307890 0.000026 0.000045 -0.000160 df S 6.447584 22.982546 17.518873 0.000291 -0.000319 -0.000066 df Au 18.916324 18.873969 13.212877 -0.000008 0.000003 -0.000082 df C 6.349558 16.063865 5.586921 0.000025 0.000110 -0.000446 df C 12.924621 6.194567 7.745671 0.000078 0.000551 -0.000335 df C 5.107713 15.519101 18.282626 0.000442 0.000056 0.000373 df C 13.554405 7.183318 20.790491 0.000278 0.000090 0.000058 df C 5.403163 26.176088 18.397572 -0.000136 0.000637 0.000023 df C 4.068749 22.404571 7.880667 -0.000045 -0.000110 0.000024 df C 15.243844 21.629884 3.132670 -0.000091 -0.000044 -0.000103 df C 14.130158 19.147242 23.206571 0.000039 0.000627 -0.000321 df C 11.396731 29.235804 20.899296 0.000082 -0.000150 0.000070 df C 22.856655 32.291692 18.938479 -0.000114 -0.000424 0.000226 df C 22.821281 31.261369 5.708656 0.000023 -0.000155 -0.000199 df C 10.942647 30.433927 7.608126 0.000266 -0.000175 -0.000461 df C 23.316486 20.731395 3.224096 0.000089 0.000314 0.000321 df C 29.336377 30.123965 8.094359 -0.000132 0.000049 0.000230 df C 31.939457 26.875166 18.607043 0.000131 -0.000306 0.000016 df C 21.468847 22.703291 23.290813 -0.000225 0.000278 0.000341 df C 31.661942 20.168163 20.893964 0.000039 0.000019 0.000178 df C 28.551906 8.724462 18.962959 0.000222 -0.000187 0.000161 df C 27.615432 9.503807 5.605782 -0.000151 -0.000229 -0.000679 df C 32.871801 20.182367 7.766126 -0.000228 0.000027 -0.000206 df C 18.337169 14.274574 3.170303 0.000005 0.000020 -0.000123 df C 23.396746 4.266439 7.980101 0.000403 0.000286 0.000073 df C 19.274375 3.625221 18.474912 -0.000715 -0.000323 0.000108 df C 20.931237 14.720611 23.261234 -0.000302 -0.000320 -0.000180 df H 5.976634 14.431077 4.368077 0.000085 0.000198 0.000142 df H 7.815241 17.261554 4.749614 -0.000148 -0.000067 0.000108 df H 4.603982 17.152544 5.831403 0.000161 -0.000313 -0.000216 df H 12.068827 6.246435 9.628464 -0.000043 -0.000114 -0.000117 df H 14.614353 4.993383 7.769612 -0.000209 0.000055 -0.000036 df H 11.558377 5.471341 6.361754 -0.000080 -0.000262 -0.000071 df H 4.064545 14.283300 19.581022 -0.000107 -0.000059 0.000140 df H 5.112872 14.710364 16.378161 -0.000189 0.000025 0.000065 df H 4.246456 17.404452 18.251968 -0.000185 -0.000069 -0.000033 df H 14.298906 5.264653 20.547985 -0.000277 -0.000271 0.000051 df H 11.873173 7.119542 22.002059 0.000005 0.000121 0.000098 df H 14.999964 8.398507 21.639644 0.000279 -0.000045 0.000134 df H 5.272249 26.261502 20.464364 0.000028 0.000033 -0.000221 df H 3.532103 26.479367 17.556529 -0.000011 -0.000036 -0.000030 df H 6.728921 27.600739 17.699858 -0.000174 -0.000431 0.000193 df H 4.071842 20.484365 8.648193 0.000219 0.000087 -0.000120 df H 3.968567 22.356300 5.810257 0.000042 -0.000051 -0.000165 df H 2.461169 23.469882 8.645729 -0.000262 0.000113 0.000375 df H 14.071324 22.298124 1.558254 -0.000121 -0.000172 -0.000249 df H 16.925075 20.665970 2.397258 0.000020 -0.000082 -0.000045 df H 15.829078 23.220087 4.318785 -0.000041 -0.000094 0.000108 df H 15.997104 18.730412 24.009696 0.000339 -0.000136 0.000309 df H 13.544531 17.586245 21.979987 -0.000170 -0.000523 -0.000100 df H 12.752264 19.409200 24.734981 -0.000182 0.000183 0.000259 df H 11.789037 27.378277 21.725702 -0.000084 -0.000162 0.000055 df H 9.350229 29.490506 20.692117 -0.000009 0.000171 0.000156 df H 12.157641 30.734486 22.113650 0.000232 0.000046 0.000165 df H 22.300587 32.863582 17.028457 -0.000052 0.000169 0.000039 df H 24.914204 32.051103 19.036379 0.000071 0.000081 0.000137 df H 22.237051 33.710308 20.319662 0.000079 0.000187 0.000173 df H 21.552424 32.253680 4.404284 -0.000066 0.000005 -0.000265 df H 23.323005 29.403342 4.943812 0.000050 -0.000016 0.000023 df H 24.533278 32.395643 5.994966 -0.000030 0.000296 -0.000097 df H 9.055017 29.579713 7.587078 0.000234 0.000274 0.000029 df H 11.047498 31.974229 6.222955 -0.000195 0.000184 -0.000012 df H 11.369261 31.146248 9.502059 0.000016 -0.000216 -0.000341 df H 24.702631 21.393306 1.829104 0.000263 0.000192 -0.000386 df H 21.698899 19.872163 2.249378 -0.000103 0.000082 -0.000451 df H 24.180869 19.336431 4.484219 -0.000147 -0.000120 0.000382 df H 29.358623 30.246103 6.025152 -0.000108 -0.000196 0.000009 df H 31.046516 31.000292 8.875544 0.000278 -0.000037 0.000080 df H 27.652092 31.050397 8.855024 0.000040 -0.000177 -0.000127 df H 33.111917 28.435953 17.906313 -0.000108 0.000179 -0.000112 df H 32.568794 25.089222 17.775632 -0.000008 0.000111 0.000032 df H 32.045812 26.789350 20.675834 0.000191 -0.000115 0.000104 df H 20.233913 21.266332 24.130921 0.000283 0.000136 -0.000080 df H 20.352585 23.939986 22.066824 0.000079 -0.000220 0.000122 df H 22.380087 23.808622 24.788429 -0.000007 -0.000214 0.000078 df H 32.867427 21.827423 20.611765 -0.000084 -0.000260 0.000245 df H 32.660457 18.782516 22.068304 0.000018 0.000084 -0.000151 df H 29.888586 20.733326 21.799083 0.000218 0.000035 0.000042 df H 29.429486 9.009198 17.111553 -0.000004 0.000038 0.000186 df H 27.330071 7.050584 18.925083 0.000153 0.000286 0.000164 df H 30.008108 8.515994 20.422740 -0.000235 0.000132 0.000070 df H 27.324599 7.469716 5.865406 0.000165 -0.000060 -0.000143 df H 29.299541 9.817083 4.438089 0.000001 -0.000204 -0.000108 df H 25.950649 10.341161 4.706384 -0.000187 -0.000061 0.000206 df H 33.047666 22.247873 7.700836 0.000067 0.000067 -0.000136 df H 34.196178 19.311659 6.428625 0.000213 0.000009 -0.000056 df H 33.240030 19.497395 9.682974 0.000018 -0.000027 -0.000130 df H 18.341722 12.911543 1.608837 0.000075 0.000036 -0.000104 df H 18.315430 16.206177 2.419542 -0.000094 -0.000038 0.000019 df H 16.676865 13.979516 4.365955 0.000040 -0.000059 -0.000249 df H 23.530574 4.228353 5.911177 -0.000087 0.000212 -0.000166 df H 23.256263 2.330228 8.710964 -0.000168 -0.000349 0.000070 df H 25.042962 5.214088 8.800078 0.000236 0.000020 0.000067 df H 19.188606 3.566100 20.544402 0.000122 0.000285 -0.000196 df H 20.024451 1.833112 17.748034 0.000023 -0.000001 0.000005 df H 17.398043 3.980067 17.680231 0.000190 -0.000127 0.000038 df H 22.530184 15.093928 22.003366 0.000214 0.000186 -0.000114 df H 21.488467 13.379467 24.742365 0.000176 -0.000144 0.000395 df H 20.303195 16.499598 24.122378 -0.000219 0.000107 0.000130 df binding energy -20.8335748Ha -566.91066eV -13073.527kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.9386026Ha Electrostatic = -0.1501363Ha Exchange-correlation = 7.3421039Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3928620Ha ===================== Total DFT-D energy = -18979.0159848Ha Total Energy Binding E Time Iter Ef -18979.015985Ha -20.8335748Ha 233.4m 14 Df binding energy extrapolated to T=0K -20.8335748 Ha -566.91066 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 250 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.853804 11.166196 9.340267 2 S 7.611835 11.715310 11.362750 3 Au 8.385186 9.856775 4.637295 4 S 7.094949 10.211526 2.607017 5 Au 9.535840 12.850259 7.002291 6 Au 11.569468 14.083361 8.548867 7 Au 7.236494 13.395167 5.456090 8 Au 7.754737 8.177760 6.993394 9 Au 5.662158 9.328752 8.500474 10 Au 8.464780 5.914625 5.460604 11 Au 12.335828 11.913189 7.019625 12 Au 14.465422 10.746421 8.313344 13 Au 11.636285 14.237265 5.723301 14 Au 14.304133 10.727732 5.483523 15 Au 7.172237 11.078058 6.974750 16 S 4.408826 8.405526 10.331866 17 S 15.686806 10.270026 3.567269 18 Au 12.716649 8.956091 7.011425 19 Au 11.571350 10.367573 9.358248 20 S 12.670821 11.132803 11.388221 21 Au 10.714093 11.471208 4.643071 22 S 11.710214 12.423436 2.635604 23 Au 12.765981 6.576219 8.533919 24 S 11.238894 16.390558 4.655541 25 S 11.342964 15.476731 10.487745 26 Au 10.490751 6.997788 7.004500 27 S 14.050634 6.044437 10.503556 28 Au 12.857774 6.450699 5.712388 29 S 14.921941 5.769785 4.625721 30 S 16.460936 9.908159 9.408019 31 Au 8.391910 5.754425 8.289412 32 S 6.663487 4.412581 9.340285 33 S 7.370339 4.948852 3.549422 34 S 6.979853 14.797939 3.520754 35 Au 9.514444 8.412323 9.350237 36 S 9.645188 7.090408 11.399113 37 Au 10.952349 8.648497 4.644739 38 S 11.266213 7.343582 2.618317 39 Au 7.093751 13.495403 8.282984 40 Au 5.517506 9.298031 5.678693 41 S 3.864514 7.874871 4.614451 42 S 6.793545 15.644727 9.391696 43 Au 5.549644 6.423192 9.808985 44 Au 5.632821 6.419727 4.113005 45 Au 9.085234 15.563456 9.878133 46 Au 9.112505 15.571824 4.111844 47 Au 15.244080 7.978189 9.931690 48 Au 15.305077 8.027506 4.133843 49 Au 11.002738 5.290915 3.745766 50 S 10.825432 3.127486 4.668534 51 Au 11.045784 3.422784 6.985131 52 Au 10.521803 5.225405 10.259932 53 S 11.376378 3.248938 9.300778 54 Au 13.602469 13.231652 3.785240 55 S 15.550680 14.163600 4.741576 56 Au 15.179484 14.228796 7.056401 57 Au 13.853661 12.843568 10.278550 58 S 15.164070 14.587388 9.376562 59 Au 5.458261 11.486979 3.722815 60 S 3.688974 12.745613 4.645351 61 Au 3.777209 12.370986 6.961787 62 Au 5.558851 11.898274 10.217296 63 S 3.411915 12.161839 9.270588 64 Au 10.010088 9.987674 6.991954 65 C 3.360042 8.500631 2.956471 66 C 6.839415 3.278024 4.098833 67 C 2.702885 8.212354 9.674749 68 C 7.172682 3.801248 11.001854 69 C 2.859231 13.851789 9.735576 70 C 2.153089 11.855988 4.170270 71 C 8.066695 11.446042 1.657737 72 C 7.477358 10.132284 12.280389 73 C 6.030890 15.470921 11.059431 74 C 12.095221 17.088027 10.021811 75 C 12.076502 16.542804 3.020891 76 C 5.790599 16.104940 4.026047 77 C 12.338553 10.970582 1.706118 78 C 15.524142 15.940916 4.283350 79 C 16.901633 14.221726 9.846423 80 C 11.360825 12.014064 12.324967 81 C 16.754778 10.672532 11.056610 82 C 15.109018 4.616786 10.034766 83 C 14.613457 5.029198 2.966452 84 C 17.395008 10.680049 4.109657 85 C 9.703612 7.553779 1.677652 86 C 12.381025 2.257702 4.222888 87 C 10.199560 1.918384 9.776503 88 C 11.076333 7.789812 12.309315 89 H 3.162698 7.636597 2.311487 90 H 4.135647 9.134421 2.513388 91 H 2.436322 9.076735 3.085845 92 H 6.386548 3.305471 5.095164 93 H 7.733582 2.642384 4.111502 94 H 6.116429 2.895309 3.366495 95 H 2.150865 7.558397 10.361831 96 H 2.705615 7.784389 8.666949 97 H 2.247128 9.210039 9.658526 98 H 7.566655 2.785935 10.873526 99 H 6.283013 3.767500 11.642988 100 H 7.937639 4.444299 11.451207 101 H 2.789954 13.896989 10.829275 102 H 1.869108 14.012277 9.290515 103 H 3.560792 14.605682 9.366361 104 H 2.154726 10.839859 4.576427 105 H 2.100075 11.830445 3.074656 106 H 1.302395 12.419727 4.575123 107 H 7.446224 11.799659 0.824592 108 H 8.956364 10.935960 1.268574 109 H 8.376388 12.287541 2.285403 110 H 8.465303 9.911707 12.705384 111 H 7.167457 9.306240 11.631308 112 H 6.748207 10.270906 13.089188 113 H 6.238490 14.487960 11.496746 114 H 4.947928 15.605704 10.949797 115 H 6.433546 16.263990 11.702039 116 H 11.800962 17.390659 9.011071 117 H 13.184029 16.960713 10.073618 118 H 11.767340 17.838727 10.752702 119 H 11.405052 17.067913 2.330647 120 H 12.342002 15.559579 2.616153 121 H 12.982452 17.143036 3.172399 122 H 4.791709 15.652910 4.014909 123 H 5.846084 16.920033 3.293046 124 H 6.016354 16.481885 5.028273 125 H 13.072069 11.320850 0.967920 126 H 11.482563 10.515896 1.190320 127 H 12.795965 10.232399 2.372947 128 H 15.535914 16.005548 3.188373 129 H 16.429109 16.404648 4.696735 130 H 14.632857 16.431163 4.685877 131 H 17.522072 15.047658 9.475613 132 H 17.234664 13.276644 9.406460 133 H 16.957913 14.176314 10.941180 134 H 10.707326 11.253658 12.769533 135 H 10.770124 12.668495 11.677260 136 H 11.843032 12.598980 13.117472 137 H 17.392693 11.550575 10.907276 138 H 17.283169 9.939280 11.678044 139 H 15.816359 10.971604 11.535578 140 H 15.573414 4.767462 9.055044 141 H 14.462451 3.731008 10.014723 142 H 15.879607 4.506470 10.807248 143 H 14.459555 3.952804 3.103839 144 H 15.504649 5.194977 2.348535 145 H 13.732492 5.472307 2.490511 146 H 17.488072 11.773067 4.075107 147 H 18.095838 10.219290 3.401882 148 H 17.589867 10.317577 5.124009 149 H 9.706021 6.832494 0.851360 150 H 9.692108 8.575939 1.280367 151 H 8.825017 7.397641 2.310364 152 H 12.451843 2.237548 3.128060 153 H 12.306684 1.233104 4.609643 154 H 13.252165 2.759177 4.656801 155 H 10.154173 1.887099 10.871629 156 H 10.596483 0.970041 9.391855 157 H 9.206648 2.106161 9.355975 158 H 11.922460 7.987363 11.643680 159 H 11.371207 7.080109 13.093096 160 H 10.743988 8.731211 12.765013 ---------------------------------------------------------------------- Energy is -20.833574785 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.302 4.544 Dihedral: 7 39 9 40 -5.967 -5.496 Dihedral: 40 9 31 10 5.849 5.258 Dihedral: 10 31 23 28 -5.760 -5.341 Dihedral: 28 23 12 14 5.564 4.829 Dihedral: 14 12 6 13 -5.778 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 250 -18979.0159848 -0.0000288 0.000715 0.018262 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623014Ha -20.4406041Ha 1.44E-02 233.5m 1 Ef -18978.616333Ha -20.4339227Ha 1.12E-02 233.6m 2 Ef -18978.623921Ha -20.4415109Ha 2.49E-03 233.6m 3 Ef -18978.623223Ha -20.4408131Ha 1.23E-03 233.7m 4 Ef -18978.623112Ha -20.4407021Ha 8.33E-04 233.7m 5 Ef -18978.623075Ha -20.4406647Ha 5.75E-04 233.8m 6 Ef -18978.623073Ha -20.4406629Ha 9.05E-05 233.8m 7 Ef -18978.623093Ha -20.4406833Ha 3.76E-05 233.9m 8 Ef -18978.623097Ha -20.4406871Ha 1.84E-05 233.9m 9 Ef -18978.623098Ha -20.4406884Ha 1.04E-05 234.0m 10 Ef -18978.623100Ha -20.4406897Ha 4.81E-06 234.0m 11 Ef -18978.623101Ha -20.4406906Ha 2.28E-06 234.1m 12 Ef -18978.623101Ha -20.4406911Ha 9.63E-07 234.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16912Ha -4.602eV Energy of Lowest Unoccupied Molecular Orbital: -0.11530Ha -3.137eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.731608 21.101315 17.651680 -0.000069 0.000264 -0.000050 df S 14.384592 22.137429 21.471611 -0.000066 -0.000020 -0.000054 df Au 15.844787 18.630247 8.761920 -0.000362 0.000082 -0.000059 df S 13.408514 19.297804 4.925915 -0.000190 0.000185 0.000202 df Au 18.019602 24.281879 13.235356 -0.000019 -0.000038 0.000055 df Au 21.859467 26.613984 16.152604 0.000798 0.003379 0.000280 df Au 13.673841 25.312406 10.309932 -0.001874 0.002808 -0.000144 df Au 14.655514 15.454793 13.214686 0.000418 -0.000049 0.000369 df Au 10.700311 17.628156 16.062770 -0.003009 -0.000739 0.000079 df Au 15.995523 11.177086 10.321678 -0.001643 -0.002383 -0.000301 df Au 23.311133 22.512066 13.264717 -0.000064 0.000091 0.000212 df Au 27.334901 20.309777 15.706768 -0.003662 -0.000519 -0.000046 df Au 21.987438 26.904908 10.813774 -0.000942 -0.003426 -0.000237 df Au 27.030450 20.275763 10.359467 0.003182 0.000514 -0.000241 df Au 13.552265 20.936533 13.180639 0.000167 0.000327 0.000002 df S 8.322604 15.885733 19.517676 -0.000377 -0.000053 -0.000199 df S 29.651234 19.411874 6.744220 0.000068 0.000186 -0.000035 df Au 24.031536 16.926499 13.249015 0.000074 0.000087 -0.000047 df Au 21.866933 19.589221 17.683033 0.000212 0.000072 -0.000065 df S 23.941722 21.039485 21.519121 -0.000120 -0.000321 -0.000023 df Au 20.246943 21.680331 8.774491 0.000428 -0.000003 0.000044 df S 22.129857 23.474970 4.977793 -0.000026 0.000219 -0.000130 df Au 24.127034 12.428826 16.123310 0.002121 -0.002227 -0.000322 df S 21.234737 30.970766 8.795211 -0.000067 -0.000101 -0.000172 df S 21.441426 29.253014 19.816277 -0.000072 -0.000322 0.000014 df Au 19.824424 13.223313 13.237657 0.000166 -0.000268 0.000006 df S 26.555525 11.412394 19.842442 0.000035 -0.000155 0.000332 df Au 24.297035 12.190348 10.792041 -0.002546 0.002145 0.000018 df S 28.197175 10.907665 8.738876 -0.000235 0.000382 0.000412 df S 31.100719 18.722795 17.782436 -0.000268 0.000543 -0.000020 df Au 15.854723 10.875687 15.665670 0.001172 0.003171 0.000023 df S 12.589939 8.340535 17.655772 0.000384 -0.000229 0.000131 df S 13.928494 9.344265 6.713176 0.000031 -0.000408 0.000293 df S 13.182260 27.969011 6.659184 -0.000165 -0.000023 0.000157 df Au 17.979335 15.895352 17.669566 -0.000236 -0.000110 -0.000144 df S 18.226745 13.399352 21.540774 -0.000030 -0.000202 0.000197 df Au 20.694819 16.344998 8.776592 0.000169 0.000136 0.000015 df S 21.288502 13.877758 4.947429 -0.000042 0.000083 0.000145 df Au 13.405793 25.502137 15.652506 0.001691 -0.003188 -0.000055 df Au 10.428064 17.571744 10.729680 0.002907 0.000866 -0.000041 df S 7.306077 14.881673 8.716772 -0.000070 0.000267 -0.000034 df S 12.843228 29.561799 17.751756 -0.000008 0.000091 -0.000069 df Au 10.480526 12.140421 18.536686 -0.000007 0.000322 -0.000149 df Au 10.647342 12.126776 7.774794 0.000046 -0.000036 -0.000042 df Au 17.172629 29.413550 18.666666 -0.000029 0.000052 -0.000419 df Au 17.214837 29.428210 7.772178 0.000088 0.000104 0.000295 df Au 28.804926 15.071098 18.766436 0.000154 0.000102 0.000051 df Au 28.926400 15.174837 7.813174 0.000012 -0.000293 0.000123 df Au 20.790103 9.998442 7.079831 0.000112 -0.000214 0.000094 df S 20.460401 5.908692 8.823016 0.000136 0.000009 0.000049 df Au 20.873436 6.468530 13.199586 -0.000253 0.000096 -0.000015 df Au 19.883499 9.876180 19.386404 -0.000097 -0.000015 0.000058 df S 21.496010 6.139132 17.574998 0.000259 0.000383 -0.000108 df Au 25.703825 25.005026 7.152019 -0.000122 0.000110 0.000158 df S 29.382519 26.769552 8.957403 -0.000081 0.000206 0.000241 df Au 28.687169 26.888237 13.331651 0.000136 -0.000032 -0.000377 df Au 26.180086 24.272043 19.423488 -0.000168 -0.000008 -0.000240 df S 28.663238 27.562719 17.717850 0.000285 -0.000032 0.000003 df Au 10.314786 21.706272 7.032899 0.000046 -0.000298 0.000045 df S 6.968757 24.080953 8.776311 0.000184 -0.000111 -0.000088 df Au 7.135620 23.378207 13.156299 -0.000095 -0.000026 0.000196 df Au 10.505278 22.484638 19.306943 -0.000003 0.000040 -0.000203 df S 6.448705 22.987447 17.520195 0.000387 -0.000338 0.000048 df Au 18.917594 18.873019 13.212262 0.000160 -0.000063 -0.000100 df C 6.358246 16.060539 5.582409 0.000202 -0.000043 -0.000032 df C 12.923425 6.189481 7.759322 0.000080 0.000292 -0.000250 df C 5.100512 15.520914 18.270414 0.000202 0.000075 0.000255 df C 13.553791 7.191101 20.796002 0.000326 0.000094 -0.000025 df C 5.408797 26.182831 18.396063 -0.000059 0.000299 -0.000118 df C 4.068467 22.395313 7.881298 0.000063 -0.000036 0.000081 df C 15.245926 21.629644 3.132909 -0.000058 -0.000097 -0.000076 df C 14.129605 19.145424 23.205544 0.000027 0.000551 -0.000239 df C 11.403923 29.231195 20.903822 0.000121 -0.000228 -0.000089 df C 22.860964 32.297163 18.928378 -0.000076 -0.000343 0.000176 df C 22.816658 31.254098 5.707041 -0.000059 -0.000210 0.000172 df C 10.937212 30.437434 7.622474 0.000225 -0.000223 -0.000419 df C 23.320002 20.728195 3.223906 0.000107 0.000093 0.000162 df C 29.325902 30.128459 8.093414 -0.000171 -0.000218 0.000271 df C 31.944677 26.865851 18.605308 0.000020 -0.000262 -0.000019 df C 21.467547 22.703599 23.289655 -0.000101 0.000169 0.000278 df C 31.651984 20.163117 20.900379 -0.000011 0.000056 0.000040 df C 28.556226 8.716679 18.951960 0.000215 -0.000068 0.000253 df C 27.614179 9.513904 5.601391 -0.000082 -0.000091 -0.000492 df C 32.877178 20.185167 7.776588 -0.000242 0.000066 -0.000141 df C 18.334977 14.275153 3.171443 -0.000032 0.000005 -0.000157 df C 23.405014 4.270073 7.982262 0.000812 0.000084 -0.000072 df C 19.267247 3.628042 18.473722 -0.000807 -0.000425 0.000166 df C 20.934259 14.720786 23.258832 -0.000121 -0.000331 -0.000083 df H 5.983342 14.426089 4.365206 0.000094 0.000024 0.000003 df H 7.826242 17.254480 4.742435 -0.000058 0.000046 -0.000016 df H 4.614205 17.153870 5.823185 -0.000026 -0.000146 -0.000170 df H 12.071175 6.247879 9.643032 0.000017 -0.000044 -0.000283 df H 14.611457 4.986940 7.782571 -0.000375 0.000175 -0.000070 df H 11.553885 5.464910 6.379929 0.000000 -0.000233 0.000010 df H 4.055481 14.284629 19.566383 -0.000070 0.000006 0.000103 df H 5.109251 14.713984 16.365802 -0.000161 0.000123 0.000237 df H 4.239948 17.405874 18.239740 -0.000088 -0.000267 -0.000030 df H 14.306743 5.276055 20.554929 -0.000325 -0.000102 0.000068 df H 11.871233 7.119889 22.004978 0.000049 0.000094 0.000030 df H 14.993165 8.411733 21.647078 0.000221 -0.000121 0.000108 df H 5.274936 26.269218 20.463512 0.000057 0.000058 0.000062 df H 3.539216 26.490651 17.551471 -0.000230 0.000073 -0.000172 df H 6.737992 27.606802 17.701003 -0.000052 -0.000202 0.000152 df H 4.073072 20.474860 8.648918 0.000136 0.000014 -0.000124 df H 3.966820 22.345991 5.810676 0.000061 -0.000094 -0.000263 df H 2.459984 23.458344 8.647935 -0.000284 0.000105 0.000443 df H 14.074478 22.293572 1.555918 -0.000193 -0.000219 -0.000205 df H 16.930606 20.667577 2.402957 0.000052 -0.000063 -0.000002 df H 15.826505 23.222194 4.318072 -0.000041 -0.000139 0.000102 df H 15.996195 18.726982 24.008779 0.000370 -0.000180 0.000289 df H 13.543415 17.585172 21.978512 -0.000148 -0.000489 -0.000068 df H 12.750889 19.408729 24.732707 -0.000180 0.000219 0.000173 df H 11.799891 27.374998 21.732646 -0.000084 -0.000324 0.000155 df H 9.356850 29.482214 20.696474 -0.000034 0.000254 0.000149 df H 12.160327 30.733676 22.117022 0.000220 0.000163 0.000245 df H 22.306438 32.862069 17.015467 -0.000086 0.000149 -0.000096 df H 24.918411 32.056355 19.029275 0.000083 -0.000021 0.000172 df H 22.239102 33.719273 20.305663 0.000018 0.000277 0.000336 df H 21.549673 32.248400 4.401728 -0.000156 0.000007 -0.000370 df H 23.314916 29.395437 4.941061 0.000113 -0.000007 -0.000037 df H 24.532184 32.383752 5.991700 0.000060 0.000257 -0.000089 df H 9.049509 29.584296 7.600215 0.000359 0.000329 0.000047 df H 11.042018 31.981350 6.241216 -0.000187 0.000189 -0.000051 df H 11.364312 31.144193 9.518246 -0.000047 -0.000229 -0.000356 df H 24.706736 21.389556 1.829968 0.000138 0.000128 -0.000306 df H 21.705238 19.866079 2.248285 0.000095 0.000118 -0.000396 df H 24.183730 19.336583 4.487042 -0.000252 0.000075 0.000287 df H 29.350668 30.253078 6.023669 -0.000117 -0.000139 -0.000225 df H 31.032829 31.009031 8.878066 0.000370 0.000079 0.000159 df H 27.638713 31.051708 8.852894 -0.000057 -0.000057 -0.000071 df H 33.118539 28.425926 17.905145 -0.000152 0.000226 -0.000157 df H 32.572497 25.079314 17.773484 0.000025 0.000048 0.000047 df H 32.050695 26.778575 20.674284 0.000177 -0.000166 0.000181 df H 20.232637 21.266171 24.129363 0.000265 0.000065 -0.000092 df H 20.350971 23.941527 22.066947 0.000069 -0.000183 0.000114 df H 22.380008 23.808336 24.787095 0.000056 -0.000184 0.000058 df H 32.851591 21.827176 20.620546 -0.000044 -0.000249 0.000236 df H 32.657375 18.778481 22.070834 0.000100 0.000001 -0.000085 df H 29.877853 20.719954 21.810065 0.000124 0.000076 0.000180 df H 29.432636 9.004624 17.100024 0.000039 0.000097 0.000052 df H 27.334373 7.042221 18.912515 0.000053 0.000144 0.000191 df H 30.013405 8.505404 20.410855 -0.000157 0.000064 0.000153 df H 27.313990 7.480633 5.858133 0.000123 -0.000109 -0.000139 df H 29.301431 9.821401 4.435923 0.000094 -0.000224 -0.000201 df H 25.953337 10.357381 4.699586 -0.000290 -0.000079 0.000145 df H 33.053897 22.250262 7.711499 0.000048 -0.000053 -0.000131 df H 34.203739 19.314065 6.441623 0.000188 0.000011 -0.000038 df H 33.242395 19.500346 9.693914 0.000069 0.000011 -0.000191 df H 18.339394 12.913003 1.609029 0.000102 -0.000035 -0.000124 df H 18.314548 16.207963 2.423516 0.000021 0.000025 0.000074 df H 16.675586 13.979071 4.368399 0.000018 -0.000093 -0.000166 df H 23.540254 4.232847 5.913746 -0.000098 0.000241 -0.000081 df H 23.264886 2.334754 8.713969 -0.000248 -0.000155 0.000076 df H 25.047578 5.220749 8.804767 0.000068 -0.000033 0.000037 df H 19.181572 3.568823 20.543139 0.000081 0.000322 -0.000215 df H 20.013537 1.834980 17.745166 0.000048 -0.000008 -0.000028 df H 17.391518 3.987404 17.679886 0.000220 -0.000111 0.000077 df H 22.532256 15.093753 21.999061 0.000304 0.000240 -0.000219 df H 21.490804 13.379683 24.740431 0.000142 -0.000192 0.000449 df H 20.305737 16.500187 24.119012 -0.000299 0.000137 0.000110 df binding energy -20.8336085Ha -566.91157eV -13073.548kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.9629134Ha Electrostatic = -0.1259711Ha Exchange-correlation = 7.3422711Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3929174Ha ===================== Total DFT-D energy = -18979.0160186Ha Total Energy Binding E Time Iter Ef -18979.016019Ha -20.8336085Ha 234.3m 14 Df binding energy extrapolated to T=0K -20.8336085 Ha -566.91157 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 251 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.853985 11.166335 9.340867 2 S 7.611998 11.714623 11.362287 3 Au 8.384700 9.858702 4.636608 4 S 7.095480 10.211958 2.606682 5 Au 9.535563 12.849417 7.003849 6 Au 11.567532 14.083514 8.547590 7 Au 7.235885 13.394748 5.455781 8 Au 7.755364 8.178324 6.992911 9 Au 5.662361 9.328419 8.500052 10 Au 8.464466 5.914659 5.461997 11 Au 12.335720 11.912872 7.019386 12 Au 14.465007 10.747471 8.311664 13 Au 11.635251 14.237464 5.722403 14 Au 14.303898 10.729472 5.481994 15 Au 7.171550 11.079136 6.974894 16 S 4.404132 8.406368 10.328309 17 S 15.690757 10.272322 3.568887 18 Au 12.716941 8.957117 7.011077 19 Au 11.571482 10.366169 9.357458 20 S 12.669414 11.133616 11.387429 21 Au 10.714221 11.472737 4.643260 22 S 11.710616 12.422419 2.634135 23 Au 12.767477 6.577052 8.532088 24 S 11.236939 16.389023 4.654225 25 S 11.346314 15.480028 10.486322 26 Au 10.490633 6.997476 7.005067 27 S 14.052579 6.039179 10.500168 28 Au 12.857437 6.450854 5.710902 29 S 14.921302 5.772088 4.624414 30 S 16.457792 9.907677 9.410060 31 Au 8.389958 5.755166 8.289915 32 S 6.662309 4.413621 9.343032 33 S 7.370641 4.944772 3.552460 34 S 6.975752 14.800563 3.523888 35 Au 9.514254 8.411458 9.350331 36 S 9.645178 7.090632 11.398887 37 Au 10.951227 8.649400 4.644373 38 S 11.265390 7.343793 2.618066 39 Au 7.094040 13.495150 8.282949 40 Au 5.518294 9.298567 5.677902 41 S 3.866210 7.875042 4.612717 42 S 6.796344 15.643430 9.393825 43 Au 5.546056 6.424434 9.809192 44 Au 5.634331 6.417214 4.114244 45 Au 9.087364 15.564980 9.877974 46 Au 9.109699 15.572738 4.112860 47 Au 15.242910 7.975282 9.930770 48 Au 15.307191 8.030178 4.134553 49 Au 11.001649 5.290948 3.746485 50 S 10.827178 3.126745 4.668939 51 Au 11.045747 3.422999 6.984920 52 Au 10.521895 5.226250 10.258843 53 S 11.375199 3.248689 9.300288 54 Au 13.601878 13.232090 3.784686 55 S 15.548559 14.165837 4.740054 56 Au 15.180596 14.228642 7.054806 57 Au 13.853905 12.844212 10.278467 58 S 15.167932 14.585563 9.375882 59 Au 5.458350 11.486465 3.721650 60 S 3.687708 12.743092 4.644224 61 Au 3.776008 12.371214 6.962013 62 Au 5.559154 11.898358 10.216794 63 S 3.412508 12.164433 9.271288 64 Au 10.010760 9.987172 6.991628 65 C 3.364639 8.498871 2.954083 66 C 6.838782 3.275332 4.106056 67 C 2.699074 8.213314 9.668287 68 C 7.172357 3.805367 11.004770 69 C 2.862212 13.855357 9.734777 70 C 2.152940 11.851089 4.170603 71 C 8.067797 11.445915 1.657864 72 C 7.477065 10.131322 12.279845 73 C 6.034696 15.468482 11.061826 74 C 12.097501 17.090923 10.016466 75 C 12.074056 16.538956 3.020036 76 C 5.787723 16.106797 4.033640 77 C 12.340413 10.968888 1.706018 78 C 15.518599 15.943294 4.282850 79 C 16.904395 14.216796 9.845505 80 C 11.360137 12.014227 12.324355 81 C 16.749509 10.669862 11.060004 82 C 15.111304 4.612668 10.028945 83 C 14.612794 5.034541 2.964129 84 C 17.397853 10.681531 4.115193 85 C 9.702452 7.554086 1.678256 86 C 12.385400 2.259625 4.224031 87 C 10.195788 1.919877 9.775873 88 C 11.077933 7.789904 12.308044 89 H 3.166248 7.633957 2.309968 90 H 4.141469 9.130677 2.509588 91 H 2.441732 9.077437 3.081497 92 H 6.387791 3.306235 5.102873 93 H 7.732050 2.638975 4.118359 94 H 6.114052 2.891906 3.376113 95 H 2.146068 7.559100 10.354084 96 H 2.703699 7.786305 8.660409 97 H 2.243684 9.210792 9.652055 98 H 7.570803 2.791968 10.877200 99 H 6.281986 3.767683 11.644533 100 H 7.934041 4.451297 11.455141 101 H 2.791376 13.901072 10.828824 102 H 1.872873 14.018249 9.287838 103 H 3.565592 14.608891 9.366968 104 H 2.155377 10.834829 4.576810 105 H 2.099151 11.824989 3.074878 106 H 1.301767 12.413621 4.576290 107 H 7.447893 11.797250 0.823356 108 H 8.959291 10.936811 1.271590 109 H 8.375026 12.288656 2.285025 110 H 8.464822 9.909892 12.704899 111 H 7.166867 9.305672 11.630528 112 H 6.747480 10.270657 13.087985 113 H 6.244234 14.486225 11.500421 114 H 4.951432 15.601316 10.952103 115 H 6.434968 16.263561 11.703824 116 H 11.804059 17.389858 9.004197 117 H 13.186255 16.963493 10.069859 118 H 11.768426 17.843471 10.745294 119 H 11.403596 17.065118 2.329294 120 H 12.337722 15.555395 2.614697 121 H 12.981873 17.136744 3.170671 122 H 4.788794 15.655335 4.021860 123 H 5.843184 16.923801 3.302709 124 H 6.013735 16.480797 5.036839 125 H 13.074242 11.318866 0.968378 126 H 11.485917 10.512676 1.189741 127 H 12.797479 10.232479 2.374440 128 H 15.531704 16.009239 3.187589 129 H 16.421866 16.409273 4.698070 130 H 14.625777 16.431856 4.684750 131 H 17.525576 15.042352 9.474995 132 H 17.236623 13.271402 9.405323 133 H 16.960497 14.170612 10.940360 134 H 10.706651 11.253573 12.768709 135 H 10.769270 12.669310 11.677326 136 H 11.842990 12.598829 13.116766 137 H 17.384313 11.550444 10.911923 138 H 17.281538 9.937144 11.679382 139 H 15.810679 10.964528 11.541389 140 H 15.575080 4.765042 9.048943 141 H 14.464727 3.726583 10.008072 142 H 15.882410 4.500866 10.800959 143 H 14.453941 3.958581 3.099991 144 H 15.505650 5.197262 2.347389 145 H 13.733914 5.480890 2.486914 146 H 17.491369 11.774331 4.080750 147 H 18.099839 10.220563 3.408760 148 H 17.591118 10.319139 5.129798 149 H 9.704789 6.833267 0.851461 150 H 9.691641 8.576884 1.282469 151 H 8.824340 7.397406 2.311657 152 H 12.456966 2.239926 3.129419 153 H 12.311247 1.235499 4.611234 154 H 13.254608 2.762701 4.659282 155 H 10.150451 1.888540 10.870961 156 H 10.590708 0.971029 9.390337 157 H 9.203195 2.110044 9.355793 158 H 11.923556 7.987270 11.641402 159 H 11.372444 7.080223 13.092072 160 H 10.745333 8.731523 12.763232 ---------------------------------------------------------------------- Energy is -20.833608518 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.302 4.544 Dihedral: 7 39 9 40 -5.944 -5.496 Dihedral: 40 9 31 10 5.847 5.258 Dihedral: 10 31 23 28 -5.748 -5.341 Dihedral: 28 23 12 14 5.537 4.829 Dihedral: 14 12 6 13 -5.780 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 251 -18979.0160186 -0.0000337 0.000812 0.016529 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623009Ha -20.4405991Ha 1.44E-02 234.4m 1 Ef -18978.616317Ha -20.4339070Ha 1.12E-02 234.5m 2 Ef -18978.623903Ha -20.4414933Ha 2.49E-03 234.5m 3 Ef -18978.623204Ha -20.4407943Ha 1.22E-03 234.6m 4 Ef -18978.623093Ha -20.4406831Ha 8.29E-04 234.6m 5 Ef -18978.623057Ha -20.4406465Ha 5.74E-04 234.7m 6 Ef -18978.623055Ha -20.4406451Ha 9.05E-05 234.7m 7 Ef -18978.623076Ha -20.4406656Ha 3.76E-05 234.8m 8 Ef -18978.623079Ha -20.4406693Ha 1.84E-05 234.8m 9 Ef -18978.623081Ha -20.4406706Ha 1.04E-05 234.9m 10 Ef -18978.623082Ha -20.4406719Ha 4.89E-06 234.9m 11 Ef -18978.623083Ha -20.4406728Ha 2.31E-06 235.0m 12 Ef -18978.623083Ha -20.4406733Ha 9.78E-07 235.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16910Ha -4.602eV Energy of Lowest Unoccupied Molecular Orbital: -0.11528Ha -3.137eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.732094 21.101817 17.652941 -0.000118 0.000371 0.000076 df S 14.385766 22.135638 21.471537 -0.000011 0.000036 -0.000173 df Au 15.844718 18.633530 8.760548 -0.000400 0.000113 -0.000179 df S 13.410498 19.298516 4.924631 -0.000130 0.000255 0.000179 df Au 18.019333 24.280961 13.238289 0.000001 -0.000054 0.000201 df Au 21.856220 26.614237 16.151034 0.000691 0.003282 0.000117 df Au 13.673280 25.311744 10.309352 -0.001882 0.002810 -0.000211 df Au 14.656800 15.456176 13.212838 0.000436 -0.000053 0.000282 df Au 10.701096 17.627715 16.061724 -0.002987 -0.000773 0.000151 df Au 15.995430 11.177134 10.323938 -0.001639 -0.002318 -0.000211 df Au 23.311296 22.511687 13.264367 0.000034 -0.000069 0.000274 df Au 27.334168 20.311461 15.704984 -0.003788 -0.000489 -0.000188 df Au 21.986010 26.905747 10.812671 -0.000932 -0.003252 -0.000337 df Au 27.030880 20.278975 10.357375 0.003228 0.000530 -0.000306 df Au 13.551464 20.938114 13.180537 0.000106 0.000465 -0.000022 df S 8.314922 15.887466 19.510839 -0.000180 -0.000103 -0.000246 df S 29.658516 19.416501 6.747696 0.000024 0.000113 -0.000041 df Au 24.031451 16.928432 13.248387 0.000044 0.000228 0.000063 df Au 21.867041 19.587092 17.681958 0.000210 -0.000024 -0.000145 df S 23.938807 21.041572 21.518352 -0.000371 -0.000207 0.000145 df Au 20.246648 21.683600 8.774837 0.000409 0.000049 0.000074 df S 22.129760 23.472361 4.974656 0.000022 0.000226 -0.000055 df Au 24.129820 12.430583 16.120344 0.002190 -0.002160 -0.000221 df S 21.231200 30.968516 8.793272 -0.000097 -0.000176 -0.000262 df S 21.447690 29.259374 19.814612 0.000025 -0.000245 0.000152 df Au 19.823791 13.223521 13.238215 0.000036 -0.000249 0.000041 df S 26.558372 11.402880 19.835505 0.000125 -0.000123 0.000131 df Au 24.297174 12.191117 10.788648 -0.002388 0.002004 -0.000129 df S 28.196574 10.911479 8.735579 -0.000352 0.000157 0.000278 df S 31.095463 18.720680 17.786432 -0.000188 0.000535 -0.000052 df Au 15.851503 10.875781 15.666593 0.001136 0.003101 0.000018 df S 12.587538 8.342537 17.660833 0.000398 -0.000341 0.000225 df S 13.929131 9.337132 6.717824 0.000004 -0.000203 0.000273 df S 13.175341 27.973613 6.664633 -0.000110 -0.000046 0.000177 df Au 17.979765 15.894308 17.669693 -0.000171 -0.000207 -0.000016 df S 18.226842 13.400827 21.539848 -0.000231 -0.000170 0.000062 df Au 20.692927 16.346651 8.775773 0.000101 0.000189 0.000020 df S 21.286952 13.878264 4.946595 -0.000087 0.000197 -0.000037 df Au 13.405902 25.501884 15.652959 0.001698 -0.003207 -0.000061 df Au 10.430340 17.572067 10.727310 0.002931 0.000883 -0.000065 df S 7.309426 14.881255 8.713609 -0.000213 0.000383 -0.000198 df S 12.848485 29.558917 17.755987 0.000161 0.000018 -0.000036 df Au 10.474802 12.142551 18.536886 -0.000057 0.000449 -0.000077 df Au 10.650413 12.122187 7.776948 0.000191 -0.000157 -0.000068 df Au 17.176648 29.415472 18.667467 -0.000317 0.000067 -0.000495 df Au 17.209817 29.429475 7.773916 0.000132 0.000096 0.000303 df Au 28.801976 15.065731 18.764980 0.000010 0.000038 0.000092 df Au 28.929969 15.180536 7.814400 0.000040 -0.000074 0.000075 df Au 20.788390 9.998964 7.081150 0.000063 -0.000196 0.000145 df S 20.462824 5.907735 8.823987 0.000060 -0.000050 0.000216 df Au 20.873725 6.469109 13.199603 -0.000244 0.000122 -0.000057 df Au 19.883233 9.877832 19.384532 -0.000089 0.000054 0.000059 df S 21.493786 6.138352 17.574727 0.000209 0.000252 -0.000169 df Au 25.701515 25.006280 7.149769 -0.000020 0.000219 0.000226 df S 29.377803 26.772631 8.953666 -0.000226 0.000014 0.000248 df Au 28.688503 26.887266 13.328878 0.000135 -0.000034 -0.000479 df Au 26.181137 24.272868 19.423890 -0.000150 0.000009 -0.000171 df S 28.669464 27.559334 17.716175 0.000480 -0.000001 0.000021 df Au 10.314807 21.705122 7.030681 0.000063 -0.000319 0.000015 df S 6.966678 24.076418 8.774727 0.000138 -0.000071 -0.000236 df Au 7.134154 23.378201 13.156941 -0.000124 -0.000016 0.000277 df Au 10.506347 22.485389 19.307155 0.000010 0.000052 -0.000215 df S 6.449528 22.992282 17.522111 0.000346 -0.000260 0.000172 df Au 18.918688 18.872988 13.211770 0.000298 -0.000104 -0.000119 df C 6.366394 16.057363 5.578398 0.000305 -0.000142 0.000406 df C 12.922786 6.183862 7.772076 -0.000069 -0.000045 -0.000104 df C 5.093564 15.522935 18.258255 -0.000145 -0.000019 0.000085 df C 13.552943 7.198148 20.801534 0.000310 0.000122 -0.000067 df C 5.414389 26.188877 18.394579 -0.000042 -0.000250 -0.000224 df C 4.068400 22.387007 7.882355 0.000097 0.000146 0.000126 df C 15.247987 21.630784 3.133704 -0.000046 -0.000087 -0.000085 df C 14.128769 19.142291 23.204474 0.000010 0.000190 -0.000039 df C 11.410611 29.227062 20.908305 0.000173 -0.000266 -0.000148 df C 22.865271 32.302447 18.918552 -0.000066 -0.000062 0.000092 df C 22.812492 31.247085 5.705613 -0.000148 -0.000175 0.000434 df C 10.931498 30.440416 7.636178 0.000222 -0.000089 -0.000292 df C 23.322876 20.724120 3.223815 0.000127 -0.000149 -0.000172 df C 29.316126 30.132577 8.092455 -0.000053 -0.000395 0.000192 df C 31.949055 26.857780 18.603600 -0.000106 -0.000083 -0.000033 df C 21.465997 22.705134 23.287775 0.000128 -0.000003 0.000113 df C 31.642660 20.158404 20.906394 -0.000151 0.000051 -0.000039 df C 28.559108 8.709081 18.941132 0.000110 0.000097 0.000216 df C 27.613224 9.523518 5.597651 -0.000023 0.000032 -0.000125 df C 32.882863 20.188188 7.786864 -0.000114 0.000022 -0.000070 df C 18.332484 14.274754 3.173023 -0.000042 -0.000047 -0.000178 df C 23.411213 4.273630 7.984778 0.000913 -0.000172 -0.000169 df C 19.261247 3.631349 18.472185 -0.000492 -0.000318 0.000115 df C 20.937828 14.721190 23.255878 0.000151 -0.000211 0.000086 df H 5.990749 14.421565 4.361913 0.000112 -0.000172 -0.000156 df H 7.836463 17.248494 4.736509 0.000065 0.000156 -0.000149 df H 4.623348 17.154176 5.815909 -0.000190 0.000002 -0.000127 df H 12.073647 6.248967 9.656437 0.000076 0.000026 -0.000453 df H 14.609917 4.980379 7.794904 -0.000408 0.000211 -0.000096 df H 11.550450 5.458673 6.396458 0.000086 -0.000163 0.000084 df H 4.047512 14.286426 19.552496 0.000008 0.000086 0.000043 df H 5.105923 14.717046 16.353890 -0.000127 0.000205 0.000427 df H 4.233884 17.407961 18.227473 -0.000037 -0.000345 -0.000019 df H 14.314226 5.286410 20.562075 -0.000312 -0.000007 0.000094 df H 11.869413 7.120515 22.008330 0.000113 0.000088 -0.000035 df H 14.986710 8.423796 21.654090 0.000159 -0.000208 0.000082 df H 5.277715 26.277645 20.462539 0.000039 0.000101 0.000306 df H 3.545958 26.500566 17.547631 -0.000351 0.000169 -0.000249 df H 6.745899 27.612966 17.700502 0.000127 0.000132 0.000044 df H 4.072837 20.466781 8.651399 0.000038 -0.000076 -0.000117 df H 3.965399 22.335559 5.811884 0.000037 -0.000113 -0.000237 df H 2.459567 23.449009 8.648306 -0.000144 -0.000006 0.000385 df H 14.077645 22.291205 1.554960 -0.000174 -0.000289 -0.000059 df H 16.935996 20.671482 2.408215 0.000031 -0.000024 0.000053 df H 15.823618 23.225091 4.318372 -0.000077 -0.000239 0.000033 df H 15.994446 18.722423 24.007371 0.000200 -0.000146 0.000164 df H 13.542415 17.584533 21.975876 -0.000046 -0.000245 0.000083 df H 12.749222 19.406776 24.729765 -0.000073 0.000244 -0.000022 df H 11.809401 27.371997 21.738513 -0.000097 -0.000363 0.000178 df H 9.363197 29.475016 20.700766 -0.000019 0.000303 0.000145 df H 12.163512 30.731989 22.120785 0.000181 0.000183 0.000273 df H 22.310754 32.860375 17.003931 -0.000068 0.000061 -0.000029 df H 24.922479 32.061093 19.020706 0.000040 -0.000112 0.000189 df H 22.242188 33.726978 20.292392 0.000006 0.000185 0.000349 df H 21.547185 32.242434 4.399310 -0.000190 -0.000040 -0.000409 df H 23.307631 29.387463 4.939410 0.000177 -0.000018 -0.000097 df H 24.531219 32.372420 5.988452 0.000125 0.000199 -0.000088 df H 9.043639 29.587350 7.612969 0.000325 0.000294 0.000055 df H 11.036649 31.986664 6.257699 -0.000137 0.000134 -0.000078 df H 11.359705 31.142488 9.533151 -0.000094 -0.000255 -0.000416 df H 24.709947 21.384673 1.831261 -0.000064 0.000018 -0.000102 df H 21.711087 19.858470 2.248497 0.000384 0.000195 -0.000252 df H 24.186281 19.336598 4.490273 -0.000380 0.000307 0.000150 df H 29.343094 30.260604 6.022646 -0.000102 -0.000069 -0.000316 df H 31.020007 31.016356 8.880071 0.000319 0.000147 0.000158 df H 27.626754 31.053313 8.851937 -0.000186 0.000099 0.000022 df H 33.124433 28.417372 17.905612 -0.000217 0.000177 -0.000127 df H 32.576545 25.071115 17.770727 0.000100 -0.000066 0.000027 df H 32.054730 26.768262 20.672586 0.000192 -0.000198 0.000203 df H 20.229604 21.268204 24.127376 0.000161 -0.000062 -0.000033 df H 20.350229 23.944843 22.065658 0.000052 -0.000103 0.000071 df H 22.379300 23.809511 24.785338 0.000132 -0.000120 0.000075 df H 32.838195 21.826147 20.628612 0.000036 -0.000177 0.000224 df H 32.652737 18.774745 22.074555 0.000148 -0.000050 -0.000027 df H 29.867994 20.709110 21.819123 0.000108 0.000093 0.000284 df H 29.434499 8.999291 17.088953 0.000058 0.000128 0.000034 df H 27.337538 7.033896 18.900883 -0.000018 0.000010 0.000219 df H 30.017878 8.495308 20.398852 -0.000020 -0.000013 0.000258 df H 27.305748 7.490970 5.851357 0.000091 -0.000091 -0.000136 df H 29.302141 9.826846 4.432829 0.000143 -0.000219 -0.000305 df H 25.955611 10.371705 4.693844 -0.000318 -0.000103 0.000090 df H 33.060335 22.253039 7.722777 0.000036 -0.000125 -0.000122 df H 34.210256 19.317139 6.453441 0.000050 0.000057 0.000048 df H 33.245467 19.502651 9.704058 0.000097 0.000071 -0.000312 df H 18.336885 12.913279 1.610001 0.000136 -0.000074 -0.000111 df H 18.312197 16.208569 2.427246 0.000129 0.000104 0.000105 df H 16.674523 13.977064 4.371785 0.000009 -0.000141 -0.000078 df H 23.548427 4.235961 5.916863 -0.000060 0.000239 0.000080 df H 23.273205 2.339279 8.717115 -0.000249 0.000113 -0.000003 df H 25.051407 5.227201 8.808199 0.000013 -0.000067 0.000004 df H 19.175090 3.569680 20.541736 0.000004 0.000286 -0.000166 df H 20.002364 1.836748 17.741918 0.000040 -0.000043 -0.000007 df H 17.384889 3.994871 17.680243 0.000038 -0.000081 0.000061 df H 22.534189 15.093192 21.994071 0.000245 0.000239 -0.000213 df H 21.493682 13.379553 24.736799 0.000077 -0.000152 0.000385 df H 20.309840 16.500463 24.115622 -0.000310 0.000004 0.000022 df binding energy -20.8336461Ha -566.91260eV -13073.571kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.9824488Ha Electrostatic = -0.1070419Ha Exchange-correlation = 7.3428950Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3929728Ha ===================== Total DFT-D energy = -18979.0160561Ha Total Energy Binding E Time Iter Ef -18979.016056Ha -20.8336461Ha 235.2m 14 Df binding energy extrapolated to T=0K -20.8336461 Ha -566.91260 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 252 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.854243 11.166601 9.341534 2 S 7.612620 11.713675 11.362248 3 Au 8.384664 9.860440 4.635882 4 S 7.096530 10.212335 2.606003 5 Au 9.535420 12.848931 7.005401 6 Au 11.565813 14.083647 8.546759 7 Au 7.235588 13.394398 5.455474 8 Au 7.756045 8.179056 6.991933 9 Au 5.662776 9.328185 8.499498 10 Au 8.464417 5.914685 5.463193 11 Au 12.335806 11.912672 7.019201 12 Au 14.464619 10.748362 8.310719 13 Au 11.634496 14.237908 5.721819 14 Au 14.304126 10.731172 5.480887 15 Au 7.171126 11.079973 6.974840 16 S 4.400067 8.407285 10.324691 17 S 15.694611 10.274770 3.570727 18 Au 12.716896 8.958141 7.010744 19 Au 11.571540 10.365043 9.356889 20 S 12.667871 11.134720 11.387021 21 Au 10.714065 11.474467 4.643444 22 S 11.710565 12.421038 2.632475 23 Au 12.768951 6.577981 8.530519 24 S 11.235067 16.387833 4.653199 25 S 11.349629 15.483394 10.485441 26 Au 10.490299 6.997586 7.005362 27 S 14.054085 6.034144 10.496497 28 Au 12.857511 6.451261 5.709107 29 S 14.920984 5.774106 4.622669 30 S 16.455010 9.906557 9.412174 31 Au 8.388254 5.755215 8.290404 32 S 6.661038 4.414681 9.345710 33 S 7.370979 4.940998 3.554920 34 S 6.972090 14.802998 3.526772 35 Au 9.514482 8.410906 9.350399 36 S 9.645230 7.091412 11.398396 37 Au 10.950225 8.650275 4.643939 38 S 11.264570 7.344061 2.617625 39 Au 7.094098 13.495016 8.283189 40 Au 5.519498 9.298738 5.676648 41 S 3.867982 7.874821 4.611044 42 S 6.799125 15.641906 9.396064 43 Au 5.543026 6.425561 9.809298 44 Au 5.635956 6.414785 4.115383 45 Au 9.089491 15.565997 9.878398 46 Au 9.107043 15.573408 4.113779 47 Au 15.241349 7.972442 9.930000 48 Au 15.309081 8.033194 4.135202 49 Au 11.000742 5.291224 3.747183 50 S 10.828460 3.126239 4.669453 51 Au 11.045899 3.423305 6.984929 52 Au 10.521754 5.227124 10.257852 53 S 11.374022 3.248276 9.300145 54 Au 13.600656 13.232753 3.783495 55 S 15.546064 14.167466 4.738076 56 Au 15.181302 14.228128 7.053339 57 Au 13.854461 12.844649 10.278680 58 S 15.171227 14.583772 9.374996 59 Au 5.458361 11.485856 3.720476 60 S 3.686607 12.740691 4.643385 61 Au 3.775231 12.371211 6.962353 62 Au 5.559720 11.898756 10.216906 63 S 3.412943 12.166991 9.272302 64 Au 10.011338 9.987155 6.991368 65 C 3.368951 8.497191 2.951961 66 C 6.838444 3.272359 4.112806 67 C 2.695398 8.214384 9.661852 68 C 7.171909 3.809096 11.007698 69 C 2.865171 13.858557 9.733992 70 C 2.152905 11.846694 4.171163 71 C 8.068887 11.446518 1.658285 72 C 7.476623 10.129664 12.279279 73 C 6.038235 15.466295 11.064199 74 C 12.099780 17.093719 10.011267 75 C 12.071851 16.535245 3.019280 76 C 5.784700 16.108375 4.040891 77 C 12.341934 10.966732 1.705969 78 C 15.513426 15.945473 4.282343 79 C 16.906712 14.212525 9.844601 80 C 11.359316 12.015039 12.323360 81 C 16.744575 10.667368 11.063187 82 C 15.112829 4.608647 10.023215 83 C 14.612289 5.039629 2.962149 84 C 17.400862 10.683129 4.120631 85 C 9.701133 7.553875 1.679091 86 C 12.388680 2.261507 4.225363 87 C 10.192613 1.921627 9.775060 88 C 11.079821 7.790118 12.306481 89 H 3.170168 7.631563 2.308225 90 H 4.146878 9.127510 2.506453 91 H 2.446570 9.077599 3.077646 92 H 6.389099 3.306811 5.109966 93 H 7.731235 2.635503 4.124886 94 H 6.112235 2.888605 3.384860 95 H 2.141851 7.560051 10.346735 96 H 2.701938 7.787925 8.654106 97 H 2.240475 9.211896 9.645563 98 H 7.574762 2.797448 10.880982 99 H 6.281023 3.768014 11.646307 100 H 7.930625 4.457681 11.458851 101 H 2.792847 13.905531 10.828309 102 H 1.876440 14.023496 9.285806 103 H 3.569776 14.612153 9.366702 104 H 2.155252 10.830554 4.578123 105 H 2.098399 11.819469 3.075517 106 H 1.301547 12.408681 4.576486 107 H 7.449569 11.795997 0.822849 108 H 8.962143 10.938877 1.274372 109 H 8.373498 12.290189 2.285184 110 H 8.463896 9.907480 12.704154 111 H 7.166338 9.305334 11.629133 112 H 6.746598 10.269624 13.086428 113 H 6.249266 14.484637 11.503526 114 H 4.954791 15.597507 10.954373 115 H 6.436653 16.262668 11.705815 116 H 11.806343 17.388962 8.998093 117 H 13.188408 16.966000 10.065324 118 H 11.770059 17.847548 10.738272 119 H 11.402280 17.061961 2.328015 120 H 12.333867 15.551176 2.613823 121 H 12.981362 17.130747 3.168952 122 H 4.785688 15.656951 4.028610 123 H 5.840343 16.926614 3.311432 124 H 6.011297 16.479895 5.044726 125 H 13.075941 11.316282 0.969061 126 H 11.489012 10.508650 1.189854 127 H 12.798829 10.232487 2.376150 128 H 15.527697 16.013222 3.187047 129 H 16.415081 16.413149 4.699131 130 H 14.619449 16.432705 4.684244 131 H 17.528695 15.037826 9.475242 132 H 17.238765 13.267063 9.403864 133 H 16.962633 14.165154 10.939461 134 H 10.705046 11.254649 12.767658 135 H 10.768878 12.671065 11.676643 136 H 11.842615 12.599451 13.115836 137 H 17.377224 11.549900 10.916191 138 H 17.279084 9.935167 11.681352 139 H 15.805462 10.958789 11.546183 140 H 15.576066 4.762220 9.043084 141 H 14.466402 3.722177 10.001916 142 H 15.884777 4.495523 10.794608 143 H 14.449580 3.964050 3.096405 144 H 15.506025 5.200143 2.345752 145 H 13.735118 5.488470 2.483876 146 H 17.494776 11.775801 4.086718 147 H 18.103288 10.222190 3.415014 148 H 17.592743 10.320359 5.135166 149 H 9.703462 6.833413 0.851976 150 H 9.690397 8.577205 1.284443 151 H 8.823778 7.396344 2.313449 152 H 12.461291 2.241574 3.131069 153 H 12.315650 1.237893 4.612899 154 H 13.256634 2.766115 4.661098 155 H 10.147021 1.888993 10.870218 156 H 10.584795 0.971965 9.388619 157 H 9.199687 2.113995 9.355982 158 H 11.924579 7.986973 11.638761 159 H 11.373967 7.080154 13.090150 160 H 10.747505 8.731669 12.761438 ---------------------------------------------------------------------- Energy is -20.833646101 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.309 4.544 Dihedral: 7 39 9 40 -5.925 -5.496 Dihedral: 40 9 31 10 5.856 5.258 Dihedral: 10 31 23 28 -5.747 -5.341 Dihedral: 28 23 12 14 5.509 4.829 Dihedral: 14 12 6 13 -5.779 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 252 -18979.0160561 -0.0000376 0.000913 0.021518 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.622984Ha -20.4405742Ha 1.44E-02 235.3m 1 Ef -18978.616308Ha -20.4338978Ha 1.12E-02 235.4m 2 Ef -18978.623895Ha -20.4414850Ha 2.49E-03 235.4m 3 Ef -18978.623199Ha -20.4407894Ha 1.23E-03 235.5m 4 Ef -18978.623087Ha -20.4406771Ha 8.31E-04 235.5m 5 Ef -18978.623050Ha -20.4406401Ha 5.74E-04 235.6m 6 Ef -18978.623048Ha -20.4406383Ha 9.07E-05 235.6m 7 Ef -18978.623069Ha -20.4406587Ha 3.76E-05 235.7m 8 Ef -18978.623072Ha -20.4406624Ha 1.85E-05 235.7m 9 Ef -18978.623074Ha -20.4406637Ha 1.04E-05 235.8m 10 Ef -18978.623075Ha -20.4406650Ha 4.86E-06 235.8m 11 Ef -18978.623076Ha -20.4406659Ha 2.31E-06 235.9m 12 Ef -18978.623076Ha -20.4406664Ha 9.76E-07 235.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16910Ha -4.601eV Energy of Lowest Unoccupied Molecular Orbital: -0.11527Ha -3.137eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.733358 21.102288 17.654492 -0.000117 0.000447 0.000177 df S 14.387256 22.134026 21.472009 0.000074 0.000101 -0.000281 df Au 15.845281 18.635820 8.758970 -0.000388 0.000120 -0.000233 df S 13.412564 19.298294 4.922533 -0.000042 0.000212 0.000107 df Au 18.019165 24.279488 13.240911 0.000048 -0.000097 0.000310 df Au 21.853399 26.614340 16.149793 0.000599 0.003225 -0.000020 df Au 13.673140 25.310375 10.308570 -0.001875 0.002827 -0.000285 df Au 14.657808 15.458073 13.210410 0.000411 0.000040 0.000148 df Au 10.702149 17.627296 16.061043 -0.002952 -0.000802 0.000202 df Au 15.995607 11.177053 10.326150 -0.001624 -0.002264 -0.000117 df Au 23.311315 22.510935 13.263868 0.000087 -0.000189 0.000285 df Au 27.334056 20.313063 15.704325 -0.003845 -0.000433 -0.000245 df Au 21.984178 26.905987 10.811704 -0.000931 -0.003139 -0.000400 df Au 27.031267 20.281911 10.355488 0.003290 0.000541 -0.000395 df Au 13.551163 20.938535 13.180484 0.000054 0.000484 -0.000057 df S 8.306339 15.890041 19.504282 0.000078 -0.000127 -0.000207 df S 29.666182 19.420675 6.751709 -0.000055 -0.000017 -0.000058 df Au 24.031032 16.930036 13.247551 -0.000011 0.000315 0.000143 df Au 21.867287 19.584323 17.681873 0.000167 -0.000145 -0.000196 df S 23.937048 21.043311 21.518421 -0.000503 -0.000098 0.000246 df Au 20.245533 21.687087 8.774824 0.000362 0.000114 0.000100 df S 22.129877 23.469336 4.971507 0.000097 0.000203 0.000020 df Au 24.132798 12.432681 16.117943 0.002312 -0.002110 -0.000039 df S 21.226777 30.966324 8.791242 -0.000158 -0.000207 -0.000237 df S 21.454248 29.266436 19.812584 0.000051 -0.000128 0.000271 df Au 19.822951 13.224708 13.238299 -0.000111 -0.000188 0.000037 df S 26.560968 11.392124 19.828452 0.000197 -0.000014 -0.000071 df Au 24.297674 12.192110 10.784729 -0.002243 0.001872 -0.000294 df S 28.196439 10.914592 8.730979 -0.000423 -0.000120 0.000046 df S 31.090144 18.716957 17.791798 -0.000122 0.000454 -0.000099 df Au 15.848554 10.875425 15.667948 0.001086 0.002955 0.000084 df S 12.583857 8.346355 17.666282 0.000324 -0.000296 0.000240 df S 13.929815 9.328831 6.722521 0.000001 0.000093 0.000163 df S 13.167608 27.978526 6.670148 0.000051 -0.000099 0.000139 df Au 17.980059 15.893497 17.670018 -0.000102 -0.000273 0.000124 df S 18.226925 13.403439 21.539696 -0.000386 -0.000111 -0.000056 df Au 20.691840 16.348164 8.774294 0.000041 0.000220 0.000010 df S 21.285872 13.878603 4.945052 -0.000100 0.000261 -0.000167 df Au 13.405939 25.501847 15.653722 0.001680 -0.003137 -0.000003 df Au 10.432689 17.571655 10.724699 0.002988 0.000891 -0.000075 df S 7.313398 14.879832 8.709158 -0.000268 0.000388 -0.000284 df S 12.854097 29.555906 17.760136 0.000289 -0.000092 -0.000038 df Au 10.468823 12.145512 18.537122 -0.000029 0.000452 -0.000033 df Au 10.653835 12.117376 7.778729 0.000269 -0.000209 -0.000073 df Au 17.181703 29.417157 18.667810 -0.000505 0.000054 -0.000525 df Au 17.203825 29.429749 7.775842 0.000112 0.000041 0.000274 df Au 28.798339 15.059425 18.763793 -0.000133 -0.000000 0.000121 df Au 28.933928 15.186054 7.815758 0.000057 0.000185 0.000011 df Au 20.787020 9.999897 7.081596 0.000018 -0.000134 0.000169 df S 20.465243 5.907093 8.823796 0.000013 -0.000129 0.000296 df Au 20.873779 6.470537 13.199035 -0.000216 0.000144 -0.000074 df Au 19.882368 9.880367 19.382913 -0.000083 0.000106 0.000046 df S 21.490788 6.138671 17.574222 0.000072 0.000031 -0.000177 df Au 25.699056 25.007828 7.146948 0.000024 0.000299 0.000244 df S 29.373329 26.776368 8.949456 -0.000307 -0.000247 0.000166 df Au 28.688970 26.886584 13.326681 0.000128 -0.000016 -0.000425 df Au 26.182721 24.272869 19.424769 -0.000110 -0.000004 -0.000099 df S 28.674616 27.555672 17.714587 0.000491 0.000043 -0.000008 df Au 10.314322 21.703398 7.028334 0.000015 -0.000296 0.000009 df S 6.964330 24.071509 8.773286 0.000101 0.000015 -0.000317 df Au 7.132958 23.377506 13.157059 -0.000144 -0.000005 0.000269 df Au 10.507514 22.486858 19.307948 0.000062 0.000074 -0.000193 df S 6.449765 22.997137 17.523870 0.000197 -0.000181 0.000286 df Au 18.919505 18.873233 13.211291 0.000382 -0.000110 -0.000141 df C 6.375563 16.052843 5.571818 0.000309 -0.000201 0.000644 df C 12.921942 6.177539 7.788447 -0.000143 -0.000357 -0.000004 df C 5.086382 15.525645 18.243279 -0.000469 -0.000037 -0.000048 df C 13.550368 7.207579 20.808540 0.000172 0.000065 -0.000099 df C 5.420207 26.195455 18.392035 0.000028 -0.000665 -0.000248 df C 4.068473 22.377060 7.883907 0.000135 0.000215 0.000102 df C 15.249329 21.632549 3.134286 0.000000 -0.000105 -0.000073 df C 14.127012 19.139038 23.203748 0.000010 -0.000264 0.000216 df C 11.419899 29.223667 20.914033 0.000195 -0.000154 -0.000113 df C 22.870503 32.307289 18.906178 0.000011 0.000185 0.000063 df C 22.805473 31.239857 5.701967 -0.000182 -0.000046 0.000479 df C 10.925199 30.443494 7.653487 0.000119 -0.000002 -0.000190 df C 23.326465 20.719937 3.224180 0.000146 -0.000263 -0.000455 df C 29.306001 30.138195 8.092311 0.000045 -0.000363 0.000074 df C 31.953246 26.847930 18.600689 -0.000140 0.000049 -0.000003 df C 21.465502 22.707114 23.287121 0.000282 -0.000200 -0.000042 df C 31.632961 20.151399 20.914488 -0.000187 0.000002 -0.000177 df C 28.561823 8.700784 18.927480 0.000012 0.000219 0.000218 df C 27.612532 9.534328 5.592399 0.000098 0.000210 0.000337 df C 32.888222 20.192339 7.799705 0.000003 0.000051 -0.000037 df C 18.330008 14.273570 3.174152 -0.000071 -0.000045 -0.000187 df C 23.417742 4.278936 7.987886 0.000704 -0.000325 -0.000147 df C 19.255078 3.636450 18.469537 0.000003 -0.000055 -0.000061 df C 20.941599 14.721720 23.253580 0.000419 -0.000048 0.000274 df H 5.999797 14.415034 4.357306 0.000172 -0.000304 -0.000244 df H 7.848506 17.240101 4.728308 0.000168 0.000225 -0.000264 df H 4.633808 17.153415 5.805467 -0.000322 0.000130 -0.000085 df H 12.076658 6.251325 9.674407 0.000034 0.000086 -0.000426 df H 14.608191 4.972572 7.810925 -0.000342 0.000174 -0.000121 df H 11.545472 5.450878 6.417779 0.000076 -0.000139 0.000060 df H 4.038332 14.287751 19.534435 0.000029 0.000088 0.000052 df H 5.104112 14.721227 16.338391 -0.000095 0.000196 0.000447 df H 4.227269 17.410859 18.212660 -0.000016 -0.000339 0.000002 df H 14.321765 5.299540 20.571586 -0.000237 0.000025 0.000127 df H 11.865499 7.123557 22.012701 0.000155 0.000109 -0.000076 df H 14.977875 8.439652 21.662535 0.000195 -0.000210 0.000110 df H 5.279972 26.287023 20.459990 -0.000012 0.000124 0.000401 df H 3.553182 26.510496 17.542778 -0.000370 0.000235 -0.000268 df H 6.753645 27.619028 17.698103 0.000204 0.000372 -0.000051 df H 4.073169 20.457299 8.654542 -0.000066 -0.000121 -0.000121 df H 3.963522 22.323917 5.813925 -0.000012 -0.000100 -0.000099 df H 2.459210 23.437979 8.648932 0.000014 -0.000112 0.000293 df H 14.080728 22.289110 1.552893 -0.000161 -0.000312 0.000018 df H 16.941388 20.676822 2.414028 -0.000020 0.000001 0.000107 df H 15.818492 23.229341 4.318490 -0.000108 -0.000275 -0.000022 df H 15.991457 18.717748 24.006367 -0.000045 -0.000069 0.000007 df H 13.540550 17.584558 21.972791 0.000066 0.000043 0.000236 df H 12.746545 19.404692 24.726999 0.000057 0.000261 -0.000218 df H 11.823369 27.370061 21.745385 -0.000098 -0.000395 0.000185 df H 9.371907 29.466964 20.707871 0.000027 0.000321 0.000130 df H 12.170394 30.731032 22.124575 0.000146 0.000108 0.000249 df H 22.317040 32.856181 16.988860 -0.000062 -0.000022 0.000003 df H 24.927304 32.065484 19.010860 -0.000036 -0.000204 0.000198 df H 22.245110 33.735727 20.274412 -0.000023 0.000077 0.000349 df H 21.540274 32.235365 4.396029 -0.000178 -0.000138 -0.000378 df H 23.296855 29.378908 4.936287 0.000227 -0.000019 -0.000136 df H 24.527168 32.361086 5.981727 0.000126 0.000108 -0.000086 df H 9.037111 29.590354 7.628485 0.000249 0.000215 0.000032 df H 11.030964 31.993723 6.279217 -0.000068 0.000157 -0.000170 df H 11.355752 31.139011 9.552619 -0.000078 -0.000199 -0.000313 df H 24.715361 21.379529 1.834128 -0.000206 -0.000071 0.000072 df H 21.717789 19.850969 2.248080 0.000576 0.000222 -0.000132 df H 24.188536 19.335687 4.494129 -0.000476 0.000471 0.000045 df H 29.334461 30.270039 6.022942 -0.000061 -0.000017 -0.000246 df H 31.006972 31.024661 8.881937 0.000136 0.000162 0.000083 df H 27.615339 31.055935 8.853138 -0.000176 0.000196 0.000079 df H 33.130823 28.406757 17.905613 -0.000264 0.000096 -0.000061 df H 32.579566 25.061372 17.765689 0.000186 -0.000161 -0.000004 df H 32.059008 26.755625 20.669446 0.000209 -0.000203 0.000159 df H 20.227479 21.271292 24.127302 0.000061 -0.000156 0.000044 df H 20.350734 23.948660 22.065415 0.000029 -0.000005 0.000028 df H 22.379810 23.811442 24.784654 0.000205 -0.000032 0.000133 df H 32.823069 21.824286 20.639143 0.000167 0.000009 0.000182 df H 32.648631 18.768169 22.079419 0.000230 -0.000207 0.000070 df H 29.856923 20.694375 21.830861 -0.000090 0.000166 0.000470 df H 29.436328 8.995678 17.075436 0.000090 0.000180 0.000001 df H 27.341057 7.024483 18.884370 -0.000080 -0.000156 0.000235 df H 30.022253 8.483313 20.383629 0.000098 -0.000083 0.000330 df H 27.295482 7.502350 5.841927 0.000034 -0.000212 -0.000096 df H 29.303972 9.833103 4.429373 0.000178 -0.000159 -0.000397 df H 25.959780 10.389742 4.685428 -0.000375 -0.000064 -0.000025 df H 33.065287 22.257066 7.736104 0.000015 -0.000178 -0.000109 df H 34.217960 19.321253 6.469007 -0.000039 0.000064 0.000067 df H 33.246549 19.506890 9.717715 0.000122 0.000099 -0.000318 df H 18.334223 12.912866 1.610433 0.000148 -0.000095 -0.000108 df H 18.308858 16.208041 2.430162 0.000218 0.000115 0.000134 df H 16.673810 13.973692 4.374860 0.000024 -0.000194 -0.000017 df H 23.559432 4.240340 5.920435 0.000038 0.000200 0.000166 df H 23.283666 2.344800 8.719717 -0.000190 0.000319 -0.000114 df H 25.055884 5.235354 8.812727 0.000092 -0.000075 -0.000009 df H 19.167072 3.571260 20.539325 -0.000093 0.000192 -0.000072 df H 19.991003 1.839953 17.738754 -0.000002 -0.000056 0.000067 df H 17.377982 4.003084 17.678977 -0.000176 -0.000068 0.000039 df H 22.536179 15.091568 21.989764 0.000100 0.000188 -0.000135 df H 21.496686 13.379135 24.733077 0.000006 -0.000049 0.000238 df H 20.315776 16.500920 24.113445 -0.000271 -0.000188 -0.000077 df binding energy -20.8336922Ha -566.91385eV -13073.600kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.0062349Ha Electrostatic = -0.0832130Ha Exchange-correlation = 7.3428592Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3930257Ha ===================== Total DFT-D energy = -18979.0161022Ha Total Energy Binding E Time Iter Ef -18979.016102Ha -20.8336922Ha 236.1m 14 Df binding energy extrapolated to T=0K -20.8336922 Ha -566.91385 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 253 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.854912 11.166850 9.342355 2 S 7.613408 11.712822 11.362498 3 Au 8.384962 9.861651 4.635048 4 S 7.097623 10.212217 2.604892 5 Au 9.535331 12.848152 7.006789 6 Au 11.564321 14.083702 8.546102 7 Au 7.235514 13.393674 5.455060 8 Au 7.756578 8.180060 6.990648 9 Au 5.663333 9.327963 8.499138 10 Au 8.464511 5.914642 5.464363 11 Au 12.335817 11.912274 7.018937 12 Au 14.464559 10.749210 8.310371 13 Au 11.633526 14.238035 5.721307 14 Au 14.304330 10.732725 5.479888 15 Au 7.170966 11.080195 6.974812 16 S 4.395525 8.408647 10.321222 17 S 15.698667 10.276978 3.572851 18 Au 12.716674 8.958989 7.010302 19 Au 11.571670 10.363577 9.356844 20 S 12.666940 11.135641 11.387058 21 Au 10.713475 11.476312 4.643437 22 S 11.710626 12.419438 2.630808 23 Au 12.770527 6.579092 8.529248 24 S 11.232727 16.386673 4.652125 25 S 11.353099 15.487131 10.484368 26 Au 10.489854 6.998214 7.005406 27 S 14.055459 6.028453 10.492765 28 Au 12.857776 6.451787 5.707033 29 S 14.920913 5.775754 4.620235 30 S 16.452196 9.904587 9.415014 31 Au 8.386694 5.755027 8.291121 32 S 6.659091 4.416701 9.348594 33 S 7.371340 4.936605 3.557405 34 S 6.967998 14.805599 3.529690 35 Au 9.514637 8.410477 9.350571 36 S 9.645274 7.092794 11.398316 37 Au 10.949650 8.651076 4.643157 38 S 11.263998 7.344241 2.616809 39 Au 7.094118 13.494996 8.283593 40 Au 5.520741 9.298519 5.675266 41 S 3.870084 7.874068 4.608688 42 S 6.802095 15.640312 9.398259 43 Au 5.539862 6.427128 9.809423 44 Au 5.637767 6.412239 4.116326 45 Au 9.092166 15.566889 9.878579 46 Au 9.103872 15.573552 4.114798 47 Au 15.239425 7.969105 9.929372 48 Au 15.311175 8.036114 4.135921 49 Au 11.000017 5.291718 3.747419 50 S 10.829740 3.125899 4.669352 51 Au 11.045928 3.424061 6.984629 52 Au 10.521296 5.228465 10.256996 53 S 11.372436 3.248445 9.299878 54 Au 13.599355 13.233573 3.782002 55 S 15.543696 14.169444 4.735848 56 Au 15.181549 14.227767 7.052176 57 Au 13.855299 12.844649 10.279145 58 S 15.173954 14.581834 9.374156 59 Au 5.458104 11.484944 3.719234 60 S 3.685365 12.738094 4.642623 61 Au 3.774599 12.370843 6.962416 62 Au 5.560337 11.899533 10.217326 63 S 3.413068 12.169561 9.273232 64 Au 10.011771 9.987285 6.991114 65 C 3.373803 8.494799 2.948479 66 C 6.837997 3.269013 4.121468 67 C 2.691598 8.215817 9.653927 68 C 7.170546 3.814086 11.011405 69 C 2.868250 13.862038 9.732646 70 C 2.152943 11.841430 4.171984 71 C 8.069597 11.447452 1.658593 72 C 7.475693 10.127943 12.278894 73 C 6.043150 15.464498 11.067230 74 C 12.102549 17.096281 10.004718 75 C 12.068136 16.531420 3.017351 76 C 5.781366 16.110003 4.050051 77 C 12.343834 10.964518 1.706163 78 C 15.508068 15.948446 4.282267 79 C 16.908930 14.207313 9.843061 80 C 11.359054 12.016087 12.323014 81 C 16.739442 10.663661 11.067471 82 C 15.114266 4.604257 10.015991 83 C 14.611923 5.045349 2.959370 84 C 17.403698 10.685326 4.127426 85 C 9.699823 7.553248 1.679689 86 C 12.392135 2.264316 4.227007 87 C 10.189348 1.924326 9.773658 88 C 11.081817 7.790399 12.305265 89 H 3.174956 7.628107 2.305787 90 H 4.153250 9.123069 2.502113 91 H 2.452106 9.077196 3.072121 92 H 6.390692 3.308059 5.119476 93 H 7.730322 2.631372 4.133363 94 H 6.109601 2.884480 3.396142 95 H 2.136993 7.560752 10.337178 96 H 2.700980 7.790138 8.645904 97 H 2.236974 9.213430 9.637725 98 H 7.578752 2.804396 10.886014 99 H 6.278952 3.769624 11.648620 100 H 7.925950 4.466071 11.463320 101 H 2.794041 13.910493 10.826960 102 H 1.880263 14.028751 9.283238 103 H 3.573875 14.615360 9.365433 104 H 2.155428 10.825536 4.579786 105 H 2.097405 11.813308 3.076597 106 H 1.301358 12.402844 4.576818 107 H 7.451200 11.794889 0.821755 108 H 8.964997 10.941703 1.277449 109 H 8.370786 12.292438 2.285247 110 H 8.462315 9.905006 12.703623 111 H 7.165350 9.305347 11.627500 112 H 6.745181 10.268521 13.084964 113 H 6.256658 14.483612 11.507162 114 H 4.959400 15.593246 10.958133 115 H 6.440295 16.262162 11.707821 116 H 11.809669 17.386742 8.990118 117 H 13.190961 16.968323 10.060114 118 H 11.771605 17.852178 10.728757 119 H 11.398622 17.058220 2.326278 120 H 12.328165 15.546649 2.612171 121 H 12.979218 17.124749 3.165393 122 H 4.782233 15.658541 4.036820 123 H 5.837335 16.930349 3.322819 124 H 6.009205 16.478055 5.055029 125 H 13.078806 11.313560 0.970579 126 H 11.492559 10.504681 1.189632 127 H 12.800022 10.232005 2.378190 128 H 15.523128 16.018215 3.187204 129 H 16.408183 16.417544 4.700119 130 H 14.613408 16.434093 4.684879 131 H 17.532077 15.032208 9.475242 132 H 17.240364 13.261907 9.401198 133 H 16.964896 14.158467 10.937800 134 H 10.703921 11.256283 12.767619 135 H 10.769144 12.673085 11.676515 136 H 11.842886 12.600473 13.115474 137 H 17.369220 11.548915 10.921764 138 H 17.276912 9.931687 11.683925 139 H 15.799603 10.950991 11.552394 140 H 15.577034 4.760308 9.035932 141 H 14.468264 3.717196 9.993178 142 H 15.887092 4.489176 10.786552 143 H 14.444147 3.970073 3.091414 144 H 15.506994 5.203454 2.343923 145 H 13.737324 5.498015 2.479422 146 H 17.497396 11.777932 4.093770 147 H 18.107365 10.224367 3.423251 148 H 17.593316 10.322602 5.142393 149 H 9.702053 6.833195 0.852205 150 H 9.688630 8.576926 1.285986 151 H 8.823400 7.394559 2.315076 152 H 12.467114 2.243891 3.132959 153 H 12.321185 1.240815 4.614275 154 H 13.259003 2.770430 4.663494 155 H 10.142778 1.889829 10.868943 156 H 10.578783 0.973661 9.386944 157 H 9.196032 2.118341 9.355312 158 H 11.925632 7.986114 11.636482 159 H 11.375556 7.079933 13.088181 160 H 10.750646 8.731911 12.760285 ---------------------------------------------------------------------- Energy is -20.833692183 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.323 4.544 Dihedral: 7 39 9 40 -5.913 -5.496 Dihedral: 40 9 31 10 5.873 5.258 Dihedral: 10 31 23 28 -5.750 -5.341 Dihedral: 28 23 12 14 5.488 4.829 Dihedral: 14 12 6 13 -5.774 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658993 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 253 -18979.0161022 -0.0000461 0.000704 0.018254 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.622993Ha -20.4405833Ha 1.44E-02 236.2m 1 Ef -18978.616312Ha -20.4339020Ha 1.12E-02 236.3m 2 Ef -18978.623892Ha -20.4414819Ha 2.49E-03 236.3m 3 Ef -18978.623196Ha -20.4407864Ha 1.22E-03 236.4m 4 Ef -18978.623084Ha -20.4406744Ha 8.24E-04 236.4m 5 Ef -18978.623049Ha -20.4406387Ha 5.73E-04 236.5m 6 Ef -18978.623048Ha -20.4406377Ha 9.07E-05 236.5m 7 Ef -18978.623068Ha -20.4406582Ha 3.77E-05 236.6m 8 Ef -18978.623072Ha -20.4406619Ha 1.85E-05 236.6m 9 Ef -18978.623073Ha -20.4406632Ha 1.04E-05 236.7m 10 Ef -18978.623074Ha -20.4406644Ha 5.16E-06 236.7m 11 Ef -18978.623075Ha -20.4406653Ha 2.41E-06 236.8m 12 Ef -18978.623076Ha -20.4406659Ha 1.02E-06 236.8m 13 Ef -18978.623076Ha -20.4406660Ha 6.11E-07 236.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16910Ha -4.601eV Energy of Lowest Unoccupied Molecular Orbital: -0.11524Ha -3.136eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.735315 21.101761 17.656253 -0.000047 0.000441 0.000251 df S 14.389280 22.131964 21.473052 0.000161 0.000116 -0.000331 df Au 15.846442 18.638105 8.757327 -0.000309 0.000113 -0.000239 df S 13.415616 19.298625 4.919420 0.000075 0.000091 0.000002 df Au 18.019067 24.278407 13.243429 0.000117 -0.000138 0.000368 df Au 21.850995 26.614711 16.149070 0.000520 0.003196 -0.000128 df Au 13.673267 25.308956 10.308393 -0.001861 0.002853 -0.000363 df Au 14.658786 15.460145 13.207035 0.000330 0.000214 -0.000021 df Au 10.704196 17.626860 16.060347 -0.002884 -0.000809 0.000217 df Au 15.996716 11.176676 10.327616 -0.001583 -0.002230 -0.000026 df Au 23.311157 22.510110 13.263317 0.000080 -0.000253 0.000225 df Au 27.334804 20.314709 15.704252 -0.003818 -0.000369 -0.000228 df Au 21.982723 26.905865 10.811619 -0.000933 -0.003098 -0.000406 df Au 27.032154 20.285214 10.353973 0.003357 0.000561 -0.000500 df Au 13.551166 20.938397 13.180869 -0.000016 0.000400 -0.000088 df S 8.300068 15.891977 19.498171 0.000278 -0.000107 -0.000148 df S 29.673467 19.424197 6.755797 -0.000109 -0.000158 -0.000082 df Au 24.030222 16.931896 13.246460 -0.000089 0.000338 0.000198 df Au 21.867328 19.581329 17.682909 0.000057 -0.000292 -0.000204 df S 23.934975 21.045304 21.519445 -0.000535 -0.000004 0.000249 df Au 20.243814 21.690769 8.775168 0.000290 0.000156 0.000139 df S 22.128974 23.465867 4.968166 0.000189 0.000143 0.000061 df Au 24.135343 12.435130 16.115379 0.002443 -0.002062 0.000165 df S 21.223077 30.965131 8.791113 -0.000196 -0.000174 -0.000141 df S 21.460590 29.273301 19.810761 0.000023 0.000057 0.000331 df Au 19.821983 13.227677 13.237835 -0.000240 -0.000067 0.000023 df S 26.562645 11.382227 19.821089 0.000243 0.000121 -0.000281 df Au 24.298391 12.193899 10.780669 -0.002139 0.001766 -0.000448 df S 28.197822 10.917061 8.727716 -0.000432 -0.000393 -0.000217 df S 31.085715 18.712243 17.796465 -0.000104 0.000307 -0.000142 df Au 15.846240 10.874267 15.668678 0.001020 0.002757 0.000190 df S 12.579904 8.349229 17.669611 0.000175 -0.000124 0.000171 df S 13.930863 9.321504 6.725785 -0.000005 0.000335 0.000007 df S 13.161335 27.982577 6.675583 0.000217 -0.000091 0.000099 df Au 17.980886 15.892840 17.670116 0.000002 -0.000268 0.000244 df S 18.226755 13.406231 21.539777 -0.000447 -0.000025 -0.000095 df Au 20.690723 16.349942 8.772404 -0.000046 0.000251 0.000013 df S 21.285242 13.878900 4.942931 -0.000097 0.000264 -0.000269 df Au 13.405792 25.502181 15.654939 0.001644 -0.002995 0.000091 df Au 10.435799 17.571196 10.721885 0.003076 0.000889 -0.000073 df S 7.317789 14.877374 8.706492 -0.000210 0.000281 -0.000259 df S 12.859284 29.553324 17.763413 0.000299 -0.000236 -0.000057 df Au 10.464416 12.146972 18.536348 0.000080 0.000323 -0.000022 df Au 10.657326 12.113446 7.780552 0.000256 -0.000165 -0.000043 df Au 17.186942 29.418012 18.669469 -0.000541 0.000008 -0.000493 df Au 17.198672 29.429647 7.778256 0.000025 -0.000064 0.000211 df Au 28.794355 15.053740 18.762244 -0.000264 0.000013 0.000119 df Au 28.937600 15.190836 7.817682 0.000047 0.000416 -0.000041 df Au 20.785611 10.001748 7.081864 -0.000037 -0.000017 0.000168 df S 20.465665 5.907563 8.823707 0.000076 -0.000244 0.000271 df Au 20.874163 6.472675 13.199012 -0.000168 0.000170 -0.000066 df Au 19.881479 9.883044 19.381235 -0.000067 0.000143 0.000005 df S 21.489068 6.139413 17.574387 -0.000130 -0.000223 -0.000142 df Au 25.695852 25.009037 7.143161 0.000010 0.000352 0.000228 df S 29.369420 26.778475 8.944607 -0.000323 -0.000488 0.000009 df Au 28.687957 26.884620 13.324754 0.000096 0.000003 -0.000225 df Au 26.184569 24.272060 19.426459 -0.000033 -0.000030 -0.000019 df S 28.677148 27.552145 17.712522 0.000395 0.000061 -0.000088 df Au 10.314090 21.701891 7.025927 -0.000078 -0.000230 0.000016 df S 6.963096 24.067347 8.772964 0.000032 0.000095 -0.000323 df Au 7.132746 23.375916 13.157550 -0.000140 -0.000001 0.000183 df Au 10.508963 22.488422 19.309657 0.000148 0.000095 -0.000145 df S 6.449565 23.000756 17.526228 -0.000016 -0.000092 0.000383 df Au 18.919976 18.874221 13.211099 0.000424 -0.000086 -0.000153 df C 6.382700 16.048691 5.567085 0.000165 -0.000109 0.000586 df C 12.921842 6.171878 7.802000 -0.000294 -0.000515 0.000066 df C 5.081129 15.528413 18.230292 -0.000642 -0.000150 -0.000108 df C 13.547664 7.214732 20.813704 0.000026 0.000064 -0.000053 df C 5.424171 26.200719 18.389826 -0.000022 -0.000869 -0.000172 df C 4.068734 22.370066 7.885387 0.000090 0.000290 0.000062 df C 15.250945 21.636651 3.135212 0.000004 -0.000066 -0.000099 df C 14.125336 19.135204 23.202412 0.000033 -0.000639 0.000391 df C 11.427004 29.221672 20.918016 0.000214 -0.000064 0.000037 df C 22.875399 32.311782 18.894925 0.000021 0.000501 0.000035 df C 22.800106 31.233589 5.699985 -0.000178 0.000112 0.000306 df C 10.918986 30.445112 7.668649 0.000091 0.000233 -0.000058 df C 23.328419 20.714907 3.225608 0.000107 -0.000236 -0.000672 df C 29.298136 30.142473 8.092033 0.000211 -0.000198 -0.000114 df C 31.955694 26.841101 18.598058 -0.000091 0.000174 0.000041 df C 21.464305 22.711117 23.286707 0.000359 -0.000312 -0.000145 df C 31.625670 20.145591 20.920799 -0.000254 -0.000027 -0.000099 df C 28.563220 8.692532 18.914601 -0.000087 0.000244 0.000087 df C 27.612950 9.542797 5.589206 0.000121 0.000237 0.000650 df C 32.893669 20.196098 7.810966 0.000164 -0.000025 -0.000033 df C 18.327469 14.271377 3.175318 -0.000090 -0.000077 -0.000197 df C 23.419909 4.283700 7.990935 0.000206 -0.000332 -0.000073 df C 19.251591 3.641355 18.467319 0.000591 0.000270 -0.000235 df C 20.944694 14.722199 23.250751 0.000555 0.000134 0.000365 df H 6.007493 14.409439 4.354329 0.000250 -0.000335 -0.000242 df H 7.857809 17.233052 4.723260 0.000187 0.000201 -0.000288 df H 4.642239 17.151364 5.798968 -0.000284 0.000137 -0.000052 df H 12.080572 6.252718 9.689822 -0.000043 0.000122 -0.000351 df H 14.607421 4.964739 7.823057 -0.000123 0.000016 -0.000136 df H 11.540790 5.444937 6.436033 0.000048 -0.000106 0.000023 df H 4.031620 14.289112 19.518923 0.000045 0.000063 0.000071 df H 5.102346 14.725299 16.324598 -0.000097 0.000133 0.000375 df H 4.222513 17.414424 18.200513 -0.000074 -0.000155 0.000027 df H 14.329993 5.310481 20.578574 -0.000100 -0.000053 0.000154 df H 11.861625 7.123882 22.015637 0.000162 0.000134 -0.000071 df H 14.968785 8.453505 21.668772 0.000224 -0.000210 0.000121 df H 5.281414 26.295783 20.457216 -0.000092 0.000131 0.000308 df H 3.558242 26.516660 17.539672 -0.000195 0.000228 -0.000175 df H 6.758281 27.623169 17.693643 0.000222 0.000489 -0.000144 df H 4.071537 20.451666 8.659576 -0.000144 -0.000140 -0.000112 df H 3.962943 22.313925 5.816061 -0.000089 -0.000061 0.000099 df H 2.460018 23.432623 8.646892 0.000270 -0.000249 0.000126 df H 14.084249 22.291421 1.552411 -0.000031 -0.000335 0.000195 df H 16.946543 20.685421 2.418126 -0.000107 0.000056 0.000151 df H 15.814258 23.234915 4.319587 -0.000163 -0.000348 -0.000156 df H 15.988199 18.712094 24.005483 -0.000290 0.000005 -0.000130 df H 13.539201 17.584227 21.968504 0.000173 0.000315 0.000375 df H 12.743587 19.401058 24.723643 0.000171 0.000268 -0.000371 df H 11.834224 27.369599 21.749823 -0.000115 -0.000268 0.000096 df H 9.378843 29.460687 20.711818 0.000135 0.000315 0.000107 df H 12.175099 30.730567 22.127247 0.000089 -0.000048 0.000182 df H 22.322387 32.852866 16.975999 -0.000003 -0.000134 0.000193 df H 24.931859 32.069992 19.000947 -0.000124 -0.000263 0.000182 df H 22.248149 33.742904 20.258173 -0.000012 -0.000165 0.000222 df H 21.535268 32.229302 4.394692 -0.000122 -0.000270 -0.000267 df H 23.287602 29.371010 4.935972 0.000258 0.000006 -0.000124 df H 24.524490 32.350534 5.977871 0.000086 -0.000004 -0.000058 df H 9.030770 29.590772 7.641085 0.000054 0.000058 -0.000013 df H 11.026337 31.997561 6.297305 0.000043 0.000056 -0.000187 df H 11.350910 31.136004 9.569270 -0.000057 -0.000140 -0.000271 df H 24.717531 21.372687 1.835940 -0.000309 -0.000178 0.000256 df H 21.722319 19.840303 2.251195 0.000723 0.000201 -0.000038 df H 24.191811 19.334960 4.498606 -0.000529 0.000593 -0.000067 df H 29.327398 30.278464 6.023489 0.000002 0.000024 -0.000055 df H 30.996784 31.030266 8.882904 -0.000146 0.000115 -0.000055 df H 27.607004 31.057190 8.855567 -0.000133 0.000233 0.000143 df H 33.134457 28.400518 17.907551 -0.000313 -0.000009 0.000048 df H 32.582177 25.055723 17.759788 0.000252 -0.000235 -0.000059 df H 32.060809 26.745144 20.666504 0.000224 -0.000182 0.000094 df H 20.223877 21.277724 24.128486 -0.000049 -0.000207 0.000154 df H 20.351567 23.954132 22.064503 0.000054 0.000059 0.000025 df H 22.379519 23.815855 24.783613 0.000219 0.000014 0.000146 df H 32.812435 21.821440 20.646271 0.000244 0.000105 0.000154 df H 32.644464 18.763269 22.084090 0.000207 -0.000205 0.000072 df H 29.849062 20.683779 21.838935 -0.000082 0.000163 0.000530 df H 29.437088 8.990548 17.063177 0.000064 0.000167 0.000147 df H 27.343378 7.015624 18.869473 -0.000028 -0.000194 0.000252 df H 30.025182 8.471742 20.369088 0.000179 -0.000155 0.000340 df H 27.288199 7.511986 5.835945 0.000022 -0.000119 -0.000066 df H 29.305627 9.837889 4.427141 0.000087 -0.000105 -0.000418 df H 25.964755 10.404295 4.680094 -0.000248 -0.000079 -0.000042 df H 33.070306 22.261037 7.748360 0.000015 -0.000123 -0.000094 df H 34.224207 19.325414 6.481505 -0.000198 0.000093 0.000111 df H 33.249148 19.510171 9.729333 0.000146 0.000130 -0.000313 df H 18.330372 12.910517 1.611963 0.000138 -0.000052 -0.000067 df H 18.304588 16.205612 2.431074 0.000271 0.000083 0.000151 df H 16.673568 13.970436 4.378717 0.000079 -0.000233 0.000008 df H 23.566256 4.242748 5.923846 0.000161 0.000135 0.000221 df H 23.290685 2.349497 8.722644 -0.000075 0.000417 -0.000219 df H 25.057319 5.242279 8.815976 0.000238 -0.000059 0.000002 df H 19.162045 3.571081 20.537258 -0.000181 0.000047 -0.000004 df H 19.982082 1.843089 17.735634 -0.000065 -0.000071 0.000186 df H 17.373541 4.011142 17.678508 -0.000403 -0.000030 -0.000007 df H 22.537646 15.088875 21.985053 -0.000076 0.000104 -0.000018 df H 21.499396 13.378736 24.728739 -0.000053 0.000067 0.000075 df H 20.322710 16.501622 24.111263 -0.000184 -0.000393 -0.000153 df binding energy -20.8337467Ha -566.91533eV -13073.635kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.0217568Ha Electrostatic = -0.0682121Ha Exchange-correlation = 7.3433807Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3930807Ha ===================== Total DFT-D energy = -18979.0161567Ha Total Energy Binding E Time Iter Ef -18979.016157Ha -20.8337467Ha 237.1m 15 Df binding energy extrapolated to T=0K -20.8337467 Ha -566.91533 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 254 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.855947 11.166571 9.343287 2 S 7.614479 11.711731 11.363050 3 Au 8.385576 9.862860 4.634178 4 S 7.099238 10.212393 2.603245 5 Au 9.535280 12.847580 7.008121 6 Au 11.563049 14.083899 8.545720 7 Au 7.235581 13.392923 5.454967 8 Au 7.757095 8.181156 6.988862 9 Au 5.664417 9.327732 8.498770 10 Au 8.465097 5.914442 5.465139 11 Au 12.335733 11.911837 7.018645 12 Au 14.464956 10.750081 8.310332 13 Au 11.632756 14.237971 5.721262 14 Au 14.304800 10.734473 5.479086 15 Au 7.170968 11.080122 6.975016 16 S 4.392207 8.409672 10.317988 17 S 15.702523 10.278843 3.575014 18 Au 12.716246 8.959973 7.009725 19 Au 11.571692 10.361993 9.357393 20 S 12.665843 11.136695 11.387600 21 Au 10.712565 11.478261 4.643619 22 S 11.710149 12.417602 2.629040 23 Au 12.771874 6.580387 8.527892 24 S 11.230769 16.386042 4.652057 25 S 11.356455 15.490764 10.483403 26 Au 10.489342 6.999785 7.005161 27 S 14.056347 6.023215 10.488869 28 Au 12.858155 6.452733 5.704885 29 S 14.921645 5.777060 4.618508 30 S 16.449852 9.902092 9.417484 31 Au 8.385469 5.754414 8.291507 32 S 6.656999 4.418222 9.350356 33 S 7.371895 4.932727 3.559132 34 S 6.964679 14.807742 3.532567 35 Au 9.515075 8.410129 9.350623 36 S 9.645183 7.094272 11.398359 37 Au 10.949059 8.652017 4.642156 38 S 11.263665 7.344398 2.615686 39 Au 7.094040 13.495173 8.284237 40 Au 5.522387 9.298276 5.673777 41 S 3.872407 7.872767 4.607277 42 S 6.804840 15.638946 9.399993 43 Au 5.537531 6.427901 9.809013 44 Au 5.639614 6.410159 4.117291 45 Au 9.094938 15.567342 9.879458 46 Au 9.101145 15.573498 4.116076 47 Au 15.237316 7.966096 9.928552 48 Au 15.313118 8.038644 4.136939 49 Au 10.999272 5.292697 3.747561 50 S 10.829964 3.126148 4.669305 51 Au 11.046131 3.425192 6.984616 52 Au 10.520825 5.229882 10.256108 53 S 11.371525 3.248838 9.299965 54 Au 13.597659 13.234212 3.779998 55 S 15.541628 14.170559 4.733282 56 Au 15.181013 14.226728 7.051156 57 Au 13.856277 12.844221 10.280039 58 S 15.175293 14.579967 9.373063 59 Au 5.457982 11.484146 3.717960 60 S 3.684712 12.735891 4.642452 61 Au 3.774486 12.370002 6.962675 62 Au 5.561104 11.900361 10.218230 63 S 3.412963 12.171476 9.274481 64 Au 10.012020 9.987808 6.991012 65 C 3.377579 8.492602 2.945974 66 C 6.837944 3.266017 4.128641 67 C 2.688817 8.217282 9.647055 68 C 7.169115 3.817872 11.014138 69 C 2.870348 13.864823 9.731477 70 C 2.153082 11.837729 4.172767 71 C 8.070453 11.449622 1.659083 72 C 7.474806 10.125914 12.278188 73 C 6.046910 15.463443 11.069337 74 C 12.105140 17.098659 9.998764 75 C 12.065296 16.528103 3.016302 76 C 5.778079 16.110859 4.058074 77 C 12.344868 10.961857 1.706918 78 C 15.503906 15.950710 4.282120 79 C 16.910225 14.203699 9.841669 80 C 11.358421 12.018205 12.322795 81 C 16.735584 10.660588 11.070810 82 C 15.115005 4.599890 10.009176 83 C 14.612144 5.049831 2.957680 84 C 17.406580 10.687315 4.133385 85 C 9.698479 7.552087 1.680306 86 C 12.393282 2.266837 4.228620 87 C 10.187503 1.926922 9.772484 88 C 11.083454 7.790652 12.303767 89 H 3.179028 7.625146 2.304212 90 H 4.158174 9.119338 2.499442 91 H 2.456567 9.076111 3.068682 92 H 6.392763 3.308796 5.127633 93 H 7.729914 2.627227 4.139784 94 H 6.107123 2.881337 3.405802 95 H 2.133441 7.561472 10.328969 96 H 2.700045 7.792293 8.638605 97 H 2.234458 9.215317 9.631297 98 H 7.583106 2.810185 10.889712 99 H 6.276902 3.769796 11.650174 100 H 7.921140 4.473402 11.466620 101 H 2.794804 13.915129 10.825492 102 H 1.882940 14.032012 9.281595 103 H 3.576329 14.617551 9.363072 104 H 2.154564 10.822556 4.582450 105 H 2.097099 11.808021 3.077727 106 H 1.301785 12.400010 4.575738 107 H 7.453064 11.796112 0.821500 108 H 8.967724 10.946253 1.279617 109 H 8.368545 12.295388 2.285827 110 H 8.460590 9.902014 12.703155 111 H 7.164637 9.305172 11.625232 112 H 6.743616 10.266598 13.083189 113 H 6.262402 14.483368 11.509511 114 H 4.963070 15.589924 10.960222 115 H 6.442785 16.261916 11.709235 116 H 11.812498 17.384988 8.983312 117 H 13.193371 16.970709 10.054868 118 H 11.773213 17.855976 10.720164 119 H 11.395973 17.055012 2.325571 120 H 12.323268 15.542469 2.612004 121 H 12.977801 17.119165 3.163353 122 H 4.778878 15.658762 4.043488 123 H 5.834886 16.932380 3.332390 124 H 6.006643 16.476464 5.063839 125 H 13.079954 11.309939 0.971538 126 H 11.494956 10.499036 1.191281 127 H 12.801755 10.231620 2.380560 128 H 15.519390 16.022673 3.187493 129 H 16.402792 16.420510 4.700630 130 H 14.608997 16.434757 4.686164 131 H 17.533999 15.028907 9.476268 132 H 17.241746 13.258918 9.398075 133 H 16.965849 14.152921 10.936243 134 H 10.702015 11.259687 12.768245 135 H 10.769586 12.675981 11.676032 136 H 11.842731 12.602808 13.114923 137 H 17.363593 11.547409 10.925536 138 H 17.274706 9.929094 11.686397 139 H 15.795443 10.945385 11.556667 140 H 15.577436 4.757593 9.029444 141 H 14.469492 3.712509 9.985295 142 H 15.888642 4.483053 10.778857 143 H 14.440293 3.975172 3.088249 144 H 15.507870 5.205987 2.342742 145 H 13.739957 5.505716 2.476599 146 H 17.500052 11.780034 4.100255 147 H 18.110670 10.226569 3.429865 148 H 17.594691 10.324338 5.148541 149 H 9.700015 6.831951 0.853014 150 H 9.686371 8.575641 1.286469 151 H 8.823272 7.392836 2.317117 152 H 12.470725 2.245166 3.134764 153 H 12.324900 1.243300 4.615825 154 H 13.259762 2.774094 4.665213 155 H 10.140117 1.889735 10.867849 156 H 10.574062 0.975321 9.385293 157 H 9.193682 2.122605 9.355064 158 H 11.926409 7.984689 11.633989 159 H 11.376990 7.079722 13.085885 160 H 10.754315 8.732282 12.759131 ---------------------------------------------------------------------- Energy is -20.833746698 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.335 4.544 Dihedral: 7 39 9 40 -5.909 -5.496 Dihedral: 40 9 31 10 5.897 5.258 Dihedral: 10 31 23 28 -5.754 -5.341 Dihedral: 28 23 12 14 5.476 4.829 Dihedral: 14 12 6 13 -5.765 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 254 -18979.0161567 -0.0000545 0.000869 0.024087 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.622967Ha -20.4405568Ha 1.44E-02 237.2m 1 Ef -18978.616319Ha -20.4339085Ha 1.12E-02 237.2m 2 Ef -18978.623900Ha -20.4414896Ha 2.49E-03 237.3m 3 Ef -18978.623208Ha -20.4407981Ha 1.23E-03 237.3m 4 Ef -18978.623096Ha -20.4406856Ha 8.29E-04 237.4m 5 Ef -18978.623059Ha -20.4406490Ha 5.74E-04 237.4m 6 Ef -18978.623057Ha -20.4406474Ha 9.08E-05 237.5m 7 Ef -18978.623078Ha -20.4406678Ha 3.77E-05 237.5m 8 Ef -18978.623082Ha -20.4406716Ha 1.85E-05 237.6m 9 Ef -18978.623083Ha -20.4406729Ha 1.04E-05 237.6m 10 Ef -18978.623084Ha -20.4406741Ha 5.26E-06 237.6m 11 Ef -18978.623085Ha -20.4406749Ha 2.45E-06 237.7m 12 Ef -18978.623086Ha -20.4406755Ha 1.04E-06 237.7m 13 Ef -18978.623086Ha -20.4406756Ha 6.20E-07 237.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16914Ha -4.602eV Energy of Lowest Unoccupied Molecular Orbital: -0.11521Ha -3.135eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.738076 21.099644 17.658323 0.000094 0.000346 0.000275 df S 14.390747 22.130208 21.474144 0.000225 0.000102 -0.000307 df Au 15.847840 18.640312 8.755613 -0.000178 0.000112 -0.000208 df S 13.418456 19.298954 4.915617 0.000137 -0.000126 -0.000100 df Au 18.018692 24.276366 13.245541 0.000186 -0.000192 0.000376 df Au 21.849127 26.615164 16.147987 0.000453 0.003233 -0.000185 df Au 13.673332 25.306419 10.308566 -0.001829 0.002870 -0.000412 df Au 14.658973 15.462039 13.203604 0.000209 0.000436 -0.000182 df Au 10.706368 17.626101 16.060195 -0.002787 -0.000801 0.000185 df Au 15.998496 11.175705 10.329123 -0.001547 -0.002241 0.000045 df Au 23.310463 22.508546 13.262468 0.000020 -0.000256 0.000081 df Au 27.336902 20.316699 15.704149 -0.003692 -0.000295 -0.000164 df Au 21.980490 26.904106 10.811453 -0.000954 -0.003153 -0.000336 df Au 27.032205 20.288465 10.352164 0.003392 0.000582 -0.000581 df Au 13.551215 20.937045 13.182164 -0.000098 0.000213 -0.000107 df S 8.292740 15.894177 19.492412 0.000398 -0.000038 -0.000057 df S 29.681238 19.426397 6.760406 -0.000139 -0.000274 -0.000124 df Au 24.029731 16.933488 13.244897 -0.000166 0.000288 0.000213 df Au 21.867382 19.577259 17.685137 -0.000104 -0.000458 -0.000169 df S 23.933979 21.046794 21.521067 -0.000368 0.000036 0.000120 df Au 20.241494 21.694047 8.775424 0.000189 0.000179 0.000196 df S 22.128786 23.462199 4.965250 0.000258 0.000078 0.000040 df Au 24.137938 12.437994 16.112620 0.002545 -0.001998 0.000315 df S 21.219091 30.963615 8.791373 -0.000219 -0.000090 0.000018 df S 21.467301 29.280949 19.807041 -0.000057 0.000261 0.000309 df Au 19.821282 13.231797 13.237309 -0.000310 0.000086 0.000006 df S 26.564672 11.370789 19.813542 0.000217 0.000304 -0.000392 df Au 24.298614 12.195983 10.776519 -0.002106 0.001707 -0.000545 df S 28.199939 10.918899 8.725083 -0.000304 -0.000540 -0.000389 df S 31.081168 18.706552 17.802005 -0.000127 0.000135 -0.000156 df Au 15.844408 10.873380 15.669537 0.000971 0.002559 0.000304 df S 12.574652 8.353168 17.672164 -0.000051 0.000129 0.000045 df S 13.932011 9.312793 6.729842 0.000027 0.000509 -0.000174 df S 13.153825 27.987074 6.682005 0.000347 -0.000074 0.000015 df Au 17.981282 15.891872 17.670382 0.000101 -0.000187 0.000315 df S 18.226671 13.409259 21.541394 -0.000400 0.000059 -0.000045 df Au 20.689676 16.351539 8.769712 -0.000128 0.000278 0.000000 df S 21.284921 13.878961 4.939934 -0.000022 0.000190 -0.000297 df Au 13.406097 25.502668 15.656318 0.001606 -0.002817 0.000187 df Au 10.438692 17.570856 10.719493 0.003194 0.000889 -0.000031 df S 7.322908 14.874237 8.703532 -0.000056 0.000064 -0.000114 df S 12.864462 29.551329 17.765810 0.000212 -0.000361 -0.000107 df Au 10.459033 12.148446 18.535096 0.000234 0.000087 -0.000027 df Au 10.661058 12.109587 7.782630 0.000143 -0.000032 0.000007 df Au 17.193327 29.419532 18.670028 -0.000409 -0.000060 -0.000398 df Au 17.192692 29.429049 7.781584 -0.000085 -0.000186 0.000123 df Au 28.790454 15.047119 18.760069 -0.000350 0.000082 0.000075 df Au 28.942115 15.194011 7.820570 0.000007 0.000520 -0.000085 df Au 20.783921 10.004136 7.080888 -0.000108 0.000139 0.000135 df S 20.465911 5.908688 8.822094 0.000160 -0.000341 0.000178 df Au 20.874115 6.475896 13.198065 -0.000106 0.000195 -0.000025 df Au 19.880749 9.886832 19.379589 -0.000032 0.000153 -0.000060 df S 21.487205 6.142033 17.573795 -0.000323 -0.000410 -0.000102 df Au 25.693941 25.009572 7.139590 -0.000038 0.000334 0.000174 df S 29.367167 26.781988 8.939948 -0.000241 -0.000602 -0.000191 df Au 28.686078 26.882985 13.323249 0.000048 0.000019 0.000041 df Au 26.186180 24.270517 19.428554 0.000034 -0.000079 0.000071 df S 28.678354 27.548202 17.710855 0.000155 0.000074 -0.000163 df Au 10.313907 21.700593 7.023233 -0.000163 -0.000141 0.000015 df S 6.961550 24.062778 8.772875 -0.000024 0.000188 -0.000237 df Au 7.132292 23.373519 13.157451 -0.000135 0.000003 0.000043 df Au 10.509807 22.489812 19.311224 0.000236 0.000098 -0.000081 df S 6.448734 23.004038 17.527867 -0.000229 -0.000056 0.000428 df Au 18.919963 18.874752 13.211165 0.000412 -0.000038 -0.000146 df C 6.390500 16.042970 5.560446 -0.000051 -0.000000 0.000193 df C 12.921051 6.166544 7.819168 -0.000223 -0.000489 0.000042 df C 5.076386 15.531626 18.215278 -0.000592 -0.000113 -0.000086 df C 13.543391 7.223850 20.819120 -0.000148 -0.000015 -0.000013 df C 5.427223 26.206516 18.386582 -0.000006 -0.000636 -0.000005 df C 4.068846 22.361912 7.886655 0.000097 0.000152 -0.000041 df C 15.252469 21.641426 3.135512 0.000013 -0.000104 -0.000050 df C 14.123125 19.132369 23.201148 0.000075 -0.000716 0.000413 df C 11.436010 29.220698 20.922135 0.000192 0.000101 0.000188 df C 22.881125 32.316038 18.881012 0.000083 0.000531 0.000095 df C 22.792244 31.227230 5.696555 -0.000096 0.000247 -0.000037 df C 10.912321 30.446651 7.687524 -0.000043 0.000265 0.000005 df C 23.330966 20.709847 3.228132 0.000018 0.000013 -0.000588 df C 29.290288 30.147955 8.092502 0.000215 0.000070 -0.000247 df C 31.957865 26.832702 18.594194 0.000087 0.000129 0.000113 df C 21.463875 22.715187 23.288639 0.000238 -0.000323 -0.000120 df C 31.618663 20.137696 20.928606 -0.000136 -0.000035 -0.000034 df C 28.565686 8.683271 18.898627 -0.000081 0.000143 0.000085 df C 27.613970 9.551622 5.585037 0.000192 0.000259 0.000758 df C 32.898506 20.200439 7.824449 0.000168 0.000004 -0.000056 df C 18.324992 14.269263 3.175408 -0.000123 -0.000062 -0.000178 df C 23.422462 4.289909 7.994006 -0.000356 -0.000158 0.000080 df C 19.248185 3.647330 18.464791 0.000906 0.000494 -0.000382 df C 20.946942 14.722836 23.249231 0.000491 0.000205 0.000326 df H 6.014823 14.401503 4.351754 0.000358 -0.000245 -0.000111 df H 7.868562 17.222638 4.716110 0.000125 0.000121 -0.000247 df H 4.652443 17.148948 5.790555 -0.000170 0.000105 -0.000020 df H 12.085799 6.255231 9.710442 -0.000231 0.000129 -0.000067 df H 14.604920 4.955604 7.837124 0.000109 -0.000167 -0.000157 df H 11.532663 5.438988 6.460121 -0.000092 -0.000157 -0.000112 df H 4.023976 14.289103 19.499288 -0.000042 -0.000059 0.000183 df H 5.101596 14.731586 16.307310 -0.000133 -0.000025 0.000103 df H 4.217737 17.418287 18.187958 -0.000133 0.000050 0.000074 df H 14.339667 5.324546 20.585962 0.000063 -0.000167 0.000165 df H 11.855395 7.124240 22.017972 0.000082 0.000164 -0.000010 df H 14.956211 8.471861 21.675474 0.000344 -0.000111 0.000166 df H 5.281362 26.304269 20.452847 -0.000166 0.000089 0.000046 df H 3.562896 26.522220 17.534640 0.000045 0.000160 -0.000059 df H 6.762419 27.625965 17.688047 0.000070 0.000340 -0.000156 df H 4.071162 20.444936 8.664005 -0.000183 -0.000099 -0.000101 df H 3.962090 22.304085 5.817911 -0.000157 0.000002 0.000271 df H 2.460476 23.426002 8.645755 0.000406 -0.000270 0.000030 df H 14.088188 22.294525 1.550330 0.000038 -0.000281 0.000230 df H 16.951990 20.694690 2.421921 -0.000141 0.000070 0.000157 df H 15.809546 23.242006 4.319791 -0.000179 -0.000288 -0.000242 df H 15.984605 18.707097 24.005692 -0.000358 0.000030 -0.000159 df H 13.537256 17.583740 21.964503 0.000196 0.000387 0.000374 df H 12.739828 19.397865 24.720987 0.000176 0.000273 -0.000371 df H 11.849786 27.370990 21.755294 -0.000108 -0.000205 0.000033 df H 9.387288 29.452990 20.716762 0.000231 0.000305 0.000056 df H 12.181653 30.732521 22.128395 0.000083 -0.000208 0.000116 df H 22.331783 32.847721 16.958404 0.000010 -0.000178 0.000170 df H 24.937330 32.075199 18.991883 -0.000161 -0.000324 0.000176 df H 22.249381 33.752193 20.236541 -0.000075 -0.000236 0.000223 df H 21.526420 32.223762 4.393725 -0.000084 -0.000391 -0.000139 df H 23.274418 29.362836 4.934302 0.000261 0.000058 -0.000066 df H 24.519386 32.339679 5.972132 0.000006 -0.000112 0.000002 df H 9.024047 29.591582 7.654728 -0.000060 -0.000089 -0.000106 df H 11.022357 32.003618 6.321304 0.000155 0.000045 -0.000259 df H 11.345001 31.130970 9.591147 0.000012 0.000029 -0.000043 df H 24.720725 21.365631 1.837958 -0.000221 -0.000221 0.000271 df H 21.726853 19.829028 2.254889 0.000626 0.000055 -0.000096 df H 24.196713 19.333360 4.503438 -0.000474 0.000575 -0.000106 df H 29.319685 30.287787 6.024854 0.000073 0.000029 0.000162 df H 30.986860 31.037191 8.884045 -0.000405 0.000051 -0.000187 df H 27.598950 31.058244 8.859449 0.000061 0.000151 0.000154 df H 33.138067 28.392691 17.907951 -0.000305 -0.000051 0.000129 df H 32.582855 25.048657 17.751688 0.000270 -0.000240 -0.000112 df H 32.062354 26.732939 20.662241 0.000200 -0.000141 0.000014 df H 20.222577 21.284358 24.133626 -0.000092 -0.000159 0.000239 df H 20.351984 23.958579 22.066287 0.000102 0.000080 0.000091 df H 22.380722 23.821066 24.783621 0.000182 0.000018 0.000120 df H 32.799469 21.818309 20.654484 0.000319 0.000221 0.000080 df H 32.642857 18.756032 22.088270 0.000202 -0.000290 0.000080 df H 29.840610 20.668082 21.849730 -0.000257 0.000195 0.000647 df H 29.439466 8.987116 17.048263 0.000063 0.000170 0.000211 df H 27.346870 7.005838 18.848434 0.000040 -0.000224 0.000244 df H 30.028225 8.457632 20.351689 0.000178 -0.000209 0.000286 df H 27.276887 7.522418 5.828938 -0.000029 -0.000161 0.000007 df H 29.310279 9.840678 4.427135 -0.000029 -0.000005 -0.000367 df H 25.973182 10.423311 4.672197 -0.000162 -0.000052 -0.000086 df H 33.073575 22.265709 7.761057 -0.000001 -0.000041 -0.000081 df H 34.231985 19.329417 6.497807 -0.000208 0.000035 0.000001 df H 33.249723 19.516055 9.744723 0.000187 0.000109 -0.000131 df H 18.325276 12.907695 1.612867 0.000085 0.000018 -0.000049 df H 18.300543 16.202417 2.429377 0.000283 -0.000040 0.000172 df H 16.673181 13.968827 4.381365 0.000155 -0.000243 -0.000030 df H 23.575882 4.247348 5.926925 0.000301 0.000056 0.000102 df H 23.298032 2.354754 8.724726 0.000048 0.000355 -0.000260 df H 25.058243 5.250242 8.821757 0.000390 -0.000039 0.000051 df H 19.156269 3.573334 20.534725 -0.000240 -0.000086 0.000029 df H 19.975237 1.847902 17.733318 -0.000135 -0.000010 0.000302 df H 17.370717 4.019503 17.675494 -0.000394 -0.000009 -0.000018 df H 22.539274 15.084977 21.982223 -0.000193 0.000007 0.000078 df H 21.501152 13.378852 24.726373 -0.000070 0.000152 -0.000057 df H 20.330327 16.503528 24.110410 -0.000094 -0.000458 -0.000140 df binding energy -20.8338081Ha -566.91701eV -13073.673kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.0420039Ha Electrostatic = -0.0475385Ha Exchange-correlation = 7.3429445Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3931325Ha ===================== Total DFT-D energy = -18979.0162182Ha Total Energy Binding E Time Iter Ef -18979.016218Ha -20.8338081Ha 238.0m 15 Df binding energy extrapolated to T=0K -20.8338081 Ha -566.91701 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 255 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.857409 11.165451 9.344382 2 S 7.615255 11.710802 11.363627 3 Au 8.386316 9.864029 4.633271 4 S 7.100741 10.212566 2.601233 5 Au 9.535081 12.846500 7.009239 6 Au 11.562060 14.084138 8.545147 7 Au 7.235616 13.391580 5.455058 8 Au 7.757194 8.182159 6.987046 9 Au 5.665566 9.327331 8.498689 10 Au 8.466039 5.913928 5.465937 11 Au 12.335366 11.911010 7.018196 12 Au 14.466065 10.751134 8.310278 13 Au 11.631574 14.237040 5.721174 14 Au 14.304827 10.736193 5.478129 15 Au 7.170994 11.079407 6.975701 16 S 4.388329 8.410837 10.314940 17 S 15.706635 10.280006 3.577453 18 Au 12.715986 8.960816 7.008898 19 Au 11.571720 10.359839 9.358571 20 S 12.665316 11.137484 11.388458 21 Au 10.711337 11.479995 4.643754 22 S 11.710049 12.415661 2.627497 23 Au 12.773246 6.581903 8.526431 24 S 11.228659 16.385240 4.652194 25 S 11.360006 15.494811 10.481435 26 Au 10.488971 7.001965 7.004882 27 S 14.057419 6.017162 10.484875 28 Au 12.858273 6.453836 5.702688 29 S 14.922765 5.778032 4.617115 30 S 16.447446 9.899081 9.420415 31 Au 8.384500 5.753945 8.291962 32 S 6.654220 4.420306 9.351706 33 S 7.372503 4.928118 3.561279 34 S 6.960704 14.810122 3.535965 35 Au 9.515285 8.409616 9.350764 36 S 9.645139 7.095874 11.399215 37 Au 10.948505 8.652862 4.640732 38 S 11.263495 7.344430 2.614101 39 Au 7.094201 13.495431 8.284967 40 Au 5.523918 9.298096 5.672511 41 S 3.875116 7.871107 4.605711 42 S 6.807580 15.637890 9.401262 43 Au 5.534682 6.428681 9.808351 44 Au 5.641589 6.408117 4.118391 45 Au 9.098317 15.568146 9.879753 46 Au 9.097981 15.573182 4.117837 47 Au 15.235252 7.962592 9.927401 48 Au 15.315508 8.040324 4.138467 49 Au 10.998377 5.293961 3.747045 50 S 10.830094 3.126743 4.668451 51 Au 11.046106 3.426896 6.984115 52 Au 10.520439 5.231886 10.255237 53 S 11.370539 3.250224 9.299652 54 Au 13.596648 13.234495 3.778108 55 S 15.540435 14.172418 4.730817 56 Au 15.180019 14.225863 7.050360 57 Au 13.857130 12.843404 10.281148 58 S 15.175931 14.577881 9.372181 59 Au 5.457884 11.483459 3.716535 60 S 3.683893 12.733474 4.642405 61 Au 3.774247 12.368734 6.962623 62 Au 5.561551 11.901096 10.219059 63 S 3.412523 12.173212 9.275348 64 Au 10.012013 9.988088 6.991047 65 C 3.381707 8.489574 2.942461 66 C 6.837526 3.263194 4.137725 67 C 2.686308 8.218982 9.639110 68 C 7.166854 3.822697 11.017004 69 C 2.871963 13.867891 9.729760 70 C 2.153140 11.833414 4.173438 71 C 8.071259 11.452149 1.659241 72 C 7.473636 10.124413 12.277519 73 C 6.051676 15.462928 11.071517 74 C 12.108170 17.100911 9.991401 75 C 12.061136 16.524738 3.014487 76 C 5.774552 16.111674 4.068063 77 C 12.346215 10.959179 1.708254 78 C 15.499753 15.953611 4.282368 79 C 16.911374 14.199255 9.839624 80 C 11.358194 12.020360 12.323817 81 C 16.731876 10.656410 11.074942 82 C 15.116310 4.594989 10.000723 83 C 14.612684 5.054501 2.955475 84 C 17.409140 10.689612 4.140520 85 C 9.697168 7.550969 1.680354 86 C 12.394633 2.270122 4.230246 87 C 10.185701 1.930084 9.771146 88 C 11.084645 7.790989 12.302963 89 H 3.182907 7.620947 2.302849 90 H 4.163864 9.113828 2.495658 91 H 2.461967 9.074833 3.064230 92 H 6.395529 3.310126 5.138544 93 H 7.728591 2.622393 4.147227 94 H 6.102822 2.878188 3.418549 95 H 2.129396 7.561468 10.318579 96 H 2.699649 7.795619 8.629457 97 H 2.231930 9.217360 9.624653 98 H 7.588225 2.817628 10.893622 99 H 6.273605 3.769986 11.651409 100 H 7.914486 4.483116 11.470167 101 H 2.794776 13.919620 10.823180 102 H 1.885403 14.034955 9.278932 103 H 3.578518 14.619031 9.360111 104 H 2.154366 10.818994 4.584794 105 H 2.096648 11.802814 3.078706 106 H 1.302028 12.396507 4.575136 107 H 7.455148 11.797755 0.820399 108 H 8.970607 10.951158 1.281625 109 H 8.366052 12.299140 2.285935 110 H 8.458689 9.899369 12.703265 111 H 7.163607 9.304914 11.623114 112 H 6.741627 10.264908 13.081783 113 H 6.270637 14.484104 11.512406 114 H 4.967539 15.585851 10.962838 115 H 6.446253 16.262950 11.709842 116 H 11.817471 17.382265 8.974001 117 H 13.196267 16.973464 10.050072 118 H 11.773865 17.860891 10.708716 119 H 11.391291 17.052080 2.325059 120 H 12.316292 15.538144 2.611120 121 H 12.975100 17.113421 3.160316 122 H 4.775320 15.659191 4.050708 123 H 5.832780 16.935585 3.345090 124 H 6.003516 16.473800 5.075416 125 H 13.081644 11.306205 0.972606 126 H 11.497355 10.493070 1.193236 127 H 12.804349 10.230774 2.383117 128 H 15.515309 16.027607 3.188216 129 H 16.397540 16.424174 4.701234 130 H 14.604736 16.435315 4.688218 131 H 17.535910 15.024765 9.476480 132 H 17.242105 13.255178 9.393788 133 H 16.966667 14.146462 10.933987 134 H 10.701327 11.263197 12.770965 135 H 10.769806 12.678334 11.676976 136 H 11.843368 12.605565 13.114927 137 H 17.356732 11.545752 10.929882 138 H 17.273856 9.925264 11.688609 139 H 15.790971 10.937078 11.562379 140 H 15.578695 4.755777 9.021552 141 H 14.471341 3.707330 9.974162 142 H 15.890252 4.475586 10.769650 143 H 14.434307 3.980692 3.084541 144 H 15.510332 5.207463 2.342739 145 H 13.744416 5.515779 2.472420 146 H 17.501782 11.782506 4.106974 147 H 18.114786 10.228687 3.438491 148 H 17.594996 10.327452 5.156685 149 H 9.697318 6.830458 0.853492 150 H 9.684230 8.573950 1.285571 151 H 8.823067 7.391985 2.318519 152 H 12.475820 2.247600 3.136393 153 H 12.328788 1.246082 4.616926 154 H 13.260251 2.778309 4.668273 155 H 10.137061 1.890927 10.866509 156 H 10.570440 0.977868 9.384068 157 H 9.192187 2.127029 9.353469 158 H 11.927270 7.982626 11.632491 159 H 11.377920 7.079783 13.084633 160 H 10.758346 8.733291 12.758680 ---------------------------------------------------------------------- Energy is -20.833808145 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.343 4.544 Dihedral: 7 39 9 40 -5.910 -5.496 Dihedral: 40 9 31 10 5.918 5.258 Dihedral: 10 31 23 28 -5.748 -5.341 Dihedral: 28 23 12 14 5.479 4.829 Dihedral: 14 12 6 13 -5.754 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658994 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 255 -18979.0162182 -0.0000614 0.000906 0.015379 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623016Ha -20.4406058Ha 1.44E-02 238.1m 1 Ef -18978.616339Ha -20.4339289Ha 1.12E-02 238.2m 2 Ef -18978.623915Ha -20.4415051Ha 2.49E-03 238.2m 3 Ef -18978.623219Ha -20.4408088Ha 1.22E-03 238.3m 4 Ef -18978.623108Ha -20.4406979Ha 8.25E-04 238.3m 5 Ef -18978.623073Ha -20.4406625Ha 5.75E-04 238.4m 6 Ef -18978.623071Ha -20.4406614Ha 9.08E-05 238.4m 7 Ef -18978.623092Ha -20.4406820Ha 3.77E-05 238.4m 8 Ef -18978.623096Ha -20.4406858Ha 1.85E-05 238.5m 9 Ef -18978.623097Ha -20.4406871Ha 1.04E-05 238.5m 10 Ef -18978.623098Ha -20.4406883Ha 5.32E-06 238.6m 11 Ef -18978.623099Ha -20.4406891Ha 2.45E-06 238.6m 12 Ef -18978.623100Ha -20.4406897Ha 1.05E-06 238.7m 13 Ef -18978.623100Ha -20.4406899Ha 6.24E-07 238.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16917Ha -4.603eV Energy of Lowest Unoccupied Molecular Orbital: -0.11518Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.740559 21.095939 17.659961 0.000280 0.000158 0.000242 df S 14.391514 22.128116 21.475377 0.000231 0.000017 -0.000169 df Au 15.849150 18.642983 8.754290 -0.000003 0.000125 -0.000169 df S 13.421438 19.301126 4.911663 0.000136 -0.000335 -0.000175 df Au 18.018009 24.275174 13.247139 0.000216 -0.000212 0.000325 df Au 21.848238 26.616335 16.147078 0.000412 0.003316 -0.000170 df Au 13.673342 25.304383 10.309835 -0.001787 0.002861 -0.000415 df Au 14.658721 15.462683 13.200203 0.000074 0.000626 -0.000303 df Au 10.708817 17.625012 16.060106 -0.002682 -0.000774 0.000131 df Au 16.001089 11.173914 10.329589 -0.001509 -0.002296 0.000075 df Au 23.309760 22.507234 13.261688 -0.000071 -0.000192 -0.000113 df Au 27.340290 20.318754 15.703460 -0.003492 -0.000247 -0.000086 df Au 21.978822 26.901775 10.811954 -0.000980 -0.003277 -0.000208 df Au 27.032547 20.291480 10.350707 0.003385 0.000611 -0.000622 df Au 13.550813 20.935734 13.184190 -0.000201 0.000005 -0.000105 df S 8.288942 15.894560 19.487992 0.000338 0.000068 -0.000025 df S 29.687807 19.427736 6.763973 -0.000084 -0.000299 -0.000178 df Au 24.029547 16.935278 13.243203 -0.000220 0.000167 0.000192 df Au 21.867136 19.573647 17.687943 -0.000284 -0.000603 -0.000087 df S 23.932202 21.049003 21.522893 -0.000114 0.000043 -0.000087 df Au 20.238892 21.696800 8.776382 0.000075 0.000170 0.000263 df S 22.127798 23.458663 4.962977 0.000247 0.000034 -0.000053 df Au 24.139555 12.440712 16.109531 0.002565 -0.001917 0.000341 df S 21.217407 30.962988 8.793468 -0.000148 0.000042 0.000114 df S 21.473149 29.287065 19.803126 -0.000145 0.000457 0.000181 df Au 19.821072 13.236598 13.236819 -0.000285 0.000252 0.000024 df S 26.565886 11.361999 19.806937 0.000139 0.000408 -0.000427 df Au 24.298571 12.198881 10.773567 -0.002158 0.001718 -0.000541 df S 28.203388 10.920720 8.725647 -0.000080 -0.000502 -0.000392 df S 31.078412 18.701440 17.805421 -0.000206 -0.000018 -0.000104 df Au 15.843885 10.871921 15.669103 0.000962 0.002423 0.000361 df S 12.570434 8.354056 17.671603 -0.000271 0.000334 -0.000088 df S 13.933258 9.306445 6.732175 0.000031 0.000449 -0.000292 df S 13.148664 27.990183 6.687869 0.000308 0.000046 -0.000044 df Au 17.981651 15.890659 17.670188 0.000198 -0.000035 0.000306 df S 18.226896 13.410580 21.542966 -0.000237 0.000113 0.000119 df Au 20.687976 16.352970 8.767219 -0.000224 0.000297 -0.000009 df S 21.284639 13.878654 4.937170 0.000072 0.000050 -0.000289 df Au 13.406677 25.503649 15.657801 0.001586 -0.002655 0.000233 df Au 10.441718 17.571197 10.717590 0.003302 0.000883 0.000018 df S 7.327526 14.871112 8.703839 0.000149 -0.000161 0.000094 df S 12.868187 29.550698 17.767214 -0.000018 -0.000444 -0.000124 df Au 10.455211 12.147028 18.532983 0.000369 -0.000169 -0.000040 df Au 10.663969 12.107061 7.784848 -0.000026 0.000147 0.000074 df Au 17.198792 29.420842 18.672558 -0.000127 -0.000132 -0.000252 df Au 17.188945 29.429311 7.784671 -0.000183 -0.000288 0.000030 df Au 28.787778 15.042248 18.757458 -0.000370 0.000211 -0.000010 df Au 28.946033 15.195452 7.823648 -0.000062 0.000432 -0.000083 df Au 20.781839 10.006834 7.080289 -0.000194 0.000301 0.000088 df S 20.463887 5.910904 8.821398 0.000262 -0.000367 0.000042 df Au 20.874805 6.478414 13.198111 -0.000037 0.000213 0.000018 df Au 19.881101 9.889486 19.377794 0.000019 0.000136 -0.000151 df S 21.487793 6.144167 17.574080 -0.000410 -0.000404 -0.000077 df Au 25.692789 25.008503 7.136310 -0.000084 0.000268 0.000111 df S 29.366597 26.783773 8.936064 -0.000105 -0.000499 -0.000349 df Au 28.683572 26.880328 13.321915 -0.000013 0.000008 0.000282 df Au 26.187154 24.269154 19.430873 0.000095 -0.000108 0.000159 df S 28.677241 27.545092 17.709205 -0.000065 0.000022 -0.000201 df Au 10.314722 21.700897 7.020835 -0.000196 -0.000048 -0.000016 df S 6.961396 24.059763 8.774154 -0.000093 0.000218 -0.000083 df Au 7.132529 23.371094 13.158046 -0.000116 -0.000000 -0.000083 df Au 10.510081 22.489960 19.312898 0.000289 0.000064 -0.000020 df S 6.447882 23.005847 17.529435 -0.000356 -0.000037 0.000398 df Au 18.919173 18.875303 13.211818 0.000357 0.000008 -0.000102 df C 6.394678 16.039107 5.558294 -0.000272 0.000198 -0.000366 df C 12.921172 6.163240 7.829181 -0.000207 -0.000271 -0.000008 df C 5.074720 15.533941 18.205990 -0.000331 -0.000157 0.000026 df C 13.540651 7.228009 20.820796 -0.000170 -0.000019 0.000129 df C 5.427833 26.210454 18.384758 -0.000104 -0.000129 0.000174 df C 4.068862 22.358660 7.887242 0.000036 0.000016 -0.000087 df C 15.254885 21.647983 3.136137 -0.000042 -0.000130 -0.000014 df C 14.121843 19.129639 23.198822 0.000125 -0.000417 0.000214 df C 11.439510 29.220728 20.922904 0.000153 0.000099 0.000324 df C 22.885302 32.319893 18.871299 0.000026 0.000496 0.000132 df C 22.789206 31.222650 5.696776 0.000009 0.000268 -0.000382 df C 10.906635 30.446497 7.699860 -0.000058 0.000376 0.000070 df C 23.331250 20.704284 3.231756 -0.000150 0.000338 -0.000311 df C 29.285612 30.150520 8.092350 0.000176 0.000243 -0.000319 df C 31.958129 26.829508 18.591686 0.000280 0.000010 0.000135 df C 21.461643 22.720802 23.290001 0.000037 -0.000211 0.000013 df C 31.615351 20.133520 20.932166 -0.000059 0.000056 0.000316 df C 28.567166 8.675346 18.886969 -0.000022 -0.000044 0.000004 df C 27.615757 9.556157 5.584187 0.000065 0.000018 0.000409 df C 32.903255 20.202918 7.833031 0.000162 -0.000068 -0.000083 df C 18.322538 14.267265 3.175854 -0.000062 -0.000095 -0.000125 df C 23.420392 4.293486 7.996035 -0.000728 0.000133 0.000129 df C 19.247451 3.650605 18.464244 0.000829 0.000516 -0.000295 df C 20.947884 14.723356 23.247050 0.000170 0.000176 0.000107 df H 6.017969 14.396825 4.352313 0.000421 -0.000090 0.000058 df H 7.874085 17.216236 4.714676 -0.000026 -0.000015 -0.000106 df H 4.658736 17.146480 5.789560 0.000072 -0.000035 -0.000004 df H 12.091422 6.255180 9.723441 -0.000360 0.000099 0.000108 df H 14.603281 4.948376 7.842731 0.000337 -0.000353 -0.000161 df H 11.526329 5.437244 6.475500 -0.000162 -0.000153 -0.000180 df H 4.020399 14.289301 19.487039 -0.000104 -0.000145 0.000260 df H 5.100096 14.736484 16.295907 -0.000209 -0.000172 -0.000170 df H 4.216265 17.421560 18.181672 -0.000214 0.000297 0.000124 df H 14.349296 5.333442 20.587787 0.000183 -0.000267 0.000149 df H 11.851388 7.119564 22.017654 -0.000016 0.000168 0.000082 df H 14.945842 8.484257 21.677516 0.000359 -0.000080 0.000121 df H 5.281124 26.310383 20.449900 -0.000220 0.000037 -0.000257 df H 3.564402 26.523415 17.532377 0.000350 0.000019 0.000090 df H 6.763402 27.626220 17.682470 -0.000100 0.000047 -0.000128 df H 4.069024 20.443790 8.669309 -0.000156 -0.000050 -0.000062 df H 3.963366 22.297973 5.818683 -0.000208 0.000063 0.000317 df H 2.461585 23.427012 8.642044 0.000514 -0.000244 -0.000046 df H 14.092450 22.302599 1.550536 0.000157 -0.000224 0.000312 df H 16.956576 20.704913 2.422729 -0.000137 0.000095 0.000130 df H 15.808942 23.249154 4.321041 -0.000184 -0.000226 -0.000356 df H 15.982372 18.701990 24.005574 -0.000236 -0.000019 -0.000070 df H 13.536556 17.581934 21.959889 0.000144 0.000262 0.000265 df H 12.736951 19.392960 24.718233 0.000084 0.000265 -0.000245 df H 11.857535 27.373202 21.757105 -0.000117 -0.000013 -0.000090 df H 9.390854 29.447905 20.715474 0.000364 0.000296 0.000002 df H 12.181798 30.734673 22.127894 0.000080 -0.000342 0.000061 df H 22.338711 32.846542 16.946857 0.000072 -0.000207 0.000269 df H 24.941582 32.081077 18.985150 -0.000163 -0.000325 0.000155 df H 22.250242 33.758647 20.221911 -0.000096 -0.000339 0.000153 df H 21.523943 32.221380 4.395807 -0.000060 -0.000454 -0.000010 df H 23.266602 29.356636 4.936540 0.000240 0.000121 0.000043 df H 24.518491 32.330935 5.972742 -0.000088 -0.000185 0.000091 df H 9.018603 29.589977 7.661594 -0.000181 -0.000237 -0.000206 df H 11.020066 32.004650 6.335954 0.000284 -0.000141 -0.000205 df H 11.337628 31.128660 9.604993 0.000041 0.000169 0.000039 df H 24.718365 21.357809 1.836977 -0.000016 -0.000245 0.000204 df H 21.727308 19.815545 2.263397 0.000428 -0.000127 -0.000226 df H 24.203925 19.332110 4.507635 -0.000331 0.000483 -0.000135 df H 29.314816 30.293461 6.025220 0.000127 0.000032 0.000263 df H 30.981000 31.040344 8.884494 -0.000541 -0.000021 -0.000263 df H 27.593956 31.056481 8.862395 0.000198 0.000012 0.000167 df H 33.138419 28.391435 17.909876 -0.000255 -0.000032 0.000180 df H 32.583102 25.047545 17.745132 0.000226 -0.000173 -0.000152 df H 32.060792 26.725986 20.659522 0.000145 -0.000103 -0.000012 df H 20.219617 21.292898 24.138537 -0.000110 -0.000050 0.000304 df H 20.350633 23.963579 22.066867 0.000174 0.000048 0.000209 df H 22.379756 23.828260 24.782406 0.000083 -0.000054 0.000006 df H 32.793308 21.815139 20.656155 0.000233 0.000075 0.000052 df H 32.641220 18.753574 22.090856 0.000031 -0.000098 -0.000075 df H 29.837217 20.660609 21.853236 -0.000045 0.000088 0.000526 df H 29.441076 8.981129 17.037578 0.000015 0.000079 0.000393 df H 27.348702 6.998486 18.834068 0.000196 -0.000079 0.000231 df H 30.029732 8.446600 20.339056 0.000119 -0.000244 0.000175 df H 27.270475 7.529365 5.828302 -0.000001 0.000141 0.000044 df H 29.314105 9.840638 4.429629 -0.000276 0.000049 -0.000197 df H 25.980655 10.434773 4.669962 0.000141 -0.000143 0.000045 df H 33.077504 22.268696 7.769494 -0.000000 0.000111 -0.000075 df H 34.237195 19.331957 6.506658 -0.000259 -0.000003 -0.000093 df H 33.252999 19.519058 9.754252 0.000227 0.000096 0.000030 df H 18.318658 12.903738 1.615176 0.000015 0.000100 -0.000046 df H 18.296752 16.198606 2.425736 0.000237 -0.000133 0.000163 df H 16.672408 13.969925 4.384644 0.000189 -0.000217 -0.000072 df H 23.578235 4.248906 5.928939 0.000380 0.000002 0.000004 df H 23.299361 2.357612 8.727465 0.000160 0.000149 -0.000208 df H 25.054911 5.254834 8.825533 0.000395 -0.000052 0.000105 df H 19.155186 3.573749 20.533873 -0.000234 -0.000167 -0.000038 df H 19.972191 1.850996 17.731234 -0.000158 0.000013 0.000352 df H 17.371436 4.026213 17.674095 -0.000232 0.000042 -0.000037 df H 22.540475 15.081041 21.979197 -0.000192 -0.000067 0.000109 df H 21.502500 13.379703 24.724456 -0.000038 0.000146 -0.000089 df H 20.336751 16.506063 24.108655 -0.000018 -0.000365 -0.000042 df binding energy -20.8338640Ha -566.91852eV -13073.708kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.0499127Ha Electrostatic = -0.0398579Ha Exchange-correlation = 7.3431585Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3931741Ha ===================== Total DFT-D energy = -18979.0162740Ha Total Energy Binding E Time Iter Ef -18979.016274Ha -20.8338640Ha 239.0m 15 Df binding energy extrapolated to T=0K -20.8338640 Ha -566.91852 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 256 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.858722 11.163490 9.345249 2 S 7.615661 11.709694 11.364280 3 Au 8.387009 9.865442 4.632571 4 S 7.102319 10.213716 2.599140 5 Au 9.534720 12.845869 7.010084 6 Au 11.561590 14.084758 8.544666 7 Au 7.235621 13.390503 5.455730 8 Au 7.757061 8.182499 6.985247 9 Au 5.666862 9.326755 8.498642 10 Au 8.467412 5.912981 5.466183 11 Au 12.334994 11.910315 7.017783 12 Au 14.467858 10.752221 8.309913 13 Au 11.630692 14.235806 5.721440 14 Au 14.305008 10.737789 5.477358 15 Au 7.170782 11.078713 6.976773 16 S 4.386319 8.411039 10.312601 17 S 15.710111 10.280715 3.579341 18 Au 12.715888 8.961763 7.008001 19 Au 11.571590 10.357928 9.360057 20 S 12.664376 11.138653 11.389424 21 Au 10.709961 11.481452 4.644261 22 S 11.709527 12.413790 2.626294 23 Au 12.774102 6.583342 8.524797 24 S 11.227769 16.384908 4.653303 25 S 11.363101 15.498047 10.479363 26 Au 10.488860 7.004506 7.004623 27 S 14.058061 6.012511 10.481380 28 Au 12.858250 6.455370 5.701126 29 S 14.924590 5.778996 4.617414 30 S 16.445987 9.896376 9.422223 31 Au 8.384223 5.753173 8.291732 32 S 6.651987 4.420776 9.351409 33 S 7.373163 4.924759 3.562514 34 S 6.957973 14.811767 3.539068 35 Au 9.515480 8.408975 9.350661 36 S 9.645258 7.096573 11.400047 37 Au 10.947605 8.653619 4.639413 38 S 11.263346 7.344267 2.612638 39 Au 7.094508 13.495950 8.285751 40 Au 5.525519 9.298277 5.671505 41 S 3.877560 7.869454 4.605873 42 S 6.809551 15.637556 9.402005 43 Au 5.532660 6.427931 9.807232 44 Au 5.643129 6.406781 4.119564 45 Au 9.101209 15.568839 9.881092 46 Au 9.095998 15.573321 4.119471 47 Au 15.233836 7.960015 9.926019 48 Au 15.317581 8.041087 4.140096 49 Au 10.997275 5.295389 3.746727 50 S 10.829022 3.127916 4.668083 51 Au 11.046471 3.428229 6.984140 52 Au 10.520625 5.233290 10.254287 53 S 11.370850 3.251353 9.299802 54 Au 13.596038 13.233930 3.776373 55 S 15.540134 14.173363 4.728762 56 Au 15.178693 14.224457 7.049654 57 Au 13.857645 12.842683 10.282375 58 S 15.175342 14.576235 9.371308 59 Au 5.458316 11.483620 3.715266 60 S 3.683812 12.731878 4.643082 61 Au 3.774372 12.367451 6.962938 62 Au 5.561695 11.901174 10.219945 63 S 3.412072 12.174170 9.276178 64 Au 10.011595 9.988380 6.991393 65 C 3.383918 8.487530 2.941323 66 C 6.837590 3.261446 4.143024 67 C 2.685426 8.220207 9.634195 68 C 7.165404 3.824898 11.017891 69 C 2.872285 13.869975 9.728795 70 C 2.153149 11.831693 4.173749 71 C 8.072538 11.455619 1.659572 72 C 7.472957 10.122969 12.276288 73 C 6.053528 15.462944 11.071924 74 C 12.110380 17.102951 9.986261 75 C 12.059529 16.522315 3.014604 76 C 5.771542 16.111592 4.074591 77 C 12.346366 10.956235 1.710171 78 C 15.497279 15.954968 4.282287 79 C 16.911513 14.197564 9.838296 80 C 11.357012 12.023331 12.324538 81 C 16.730123 10.654200 11.076825 82 C 15.117093 4.590795 9.994554 83 C 14.613629 5.056901 2.955025 84 C 17.411653 10.690924 4.145062 85 C 9.695869 7.549911 1.680589 86 C 12.393538 2.272015 4.231319 87 C 10.185312 1.931817 9.770857 88 C 11.085143 7.791265 12.301809 89 H 3.184572 7.618472 2.303145 90 H 4.166786 9.110440 2.494899 91 H 2.465297 9.073527 3.063703 92 H 6.398505 3.310099 5.145423 93 H 7.727723 2.618568 4.150194 94 H 6.099471 2.877266 3.426687 95 H 2.127503 7.561573 10.312097 96 H 2.698855 7.798212 8.623422 97 H 2.231151 9.219093 9.621326 98 H 7.593321 2.822336 10.894588 99 H 6.271484 3.767511 11.651241 100 H 7.908999 4.489675 11.471247 101 H 2.794650 13.922855 10.821621 102 H 1.886200 14.035587 9.277734 103 H 3.579038 14.619166 9.357160 104 H 2.153235 10.818388 4.587601 105 H 2.097323 11.799579 3.079114 106 H 1.302615 12.397041 4.573173 107 H 7.457404 11.802027 0.820508 108 H 8.973033 10.956568 1.282053 109 H 8.365732 12.302923 2.286596 110 H 8.457507 9.896667 12.703203 111 H 7.163237 9.303959 11.620673 112 H 6.740104 10.262312 13.080326 113 H 6.274737 14.485275 11.513364 114 H 4.969426 15.583160 10.962157 115 H 6.446330 16.264089 11.709577 116 H 11.821137 17.381642 8.967891 117 H 13.198517 16.976575 10.046509 118 H 11.774321 17.864306 10.700975 119 H 11.389980 17.050820 2.326161 120 H 12.312156 15.534863 2.612305 121 H 12.974627 17.108794 3.160639 122 H 4.772439 15.658342 4.054341 123 H 5.831568 16.936132 3.352843 124 H 5.999614 16.472578 5.082743 125 H 13.080396 11.302066 0.972086 126 H 11.497596 10.485935 1.197738 127 H 12.808166 10.230112 2.385337 128 H 15.512732 16.030609 3.188409 129 H 16.394439 16.425843 4.701472 130 H 14.602093 16.434382 4.689778 131 H 17.536096 15.024100 9.477498 132 H 17.242235 13.254590 9.390319 133 H 16.965841 14.142783 10.932548 134 H 10.699761 11.267717 12.773564 135 H 10.769091 12.680980 11.677283 136 H 11.842857 12.609372 13.114284 137 H 17.353471 11.544075 10.930766 138 H 17.272990 9.923964 11.689978 139 H 15.789175 10.933123 11.564234 140 H 15.579547 4.752609 9.015898 141 H 14.472310 3.703439 9.966560 142 H 15.891050 4.469748 10.762965 143 H 14.430914 3.984369 3.084204 144 H 15.512356 5.207441 2.344059 145 H 13.748370 5.521844 2.471237 146 H 17.503861 11.784087 4.111439 147 H 18.117543 10.230031 3.443175 148 H 17.596729 10.329041 5.161728 149 H 9.693816 6.828364 0.854714 150 H 9.682224 8.571933 1.283644 151 H 8.822658 7.392566 2.320254 152 H 12.477065 2.248424 3.137460 153 H 12.329491 1.247595 4.618375 154 H 13.258488 2.780738 4.670271 155 H 10.136488 1.891146 10.866058 156 H 10.568828 0.979505 9.382965 157 H 9.192568 2.130580 9.352728 158 H 11.927906 7.980543 11.630890 159 H 11.378633 7.080234 13.083619 160 H 10.761745 8.734633 12.757751 ---------------------------------------------------------------------- Energy is -20.833863967 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.339 4.544 Dihedral: 7 39 9 40 -5.913 -5.496 Dihedral: 40 9 31 10 5.928 5.258 Dihedral: 10 31 23 28 -5.733 -5.341 Dihedral: 28 23 12 14 5.496 4.829 Dihedral: 14 12 6 13 -5.741 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 256 -18979.0162740 -0.0000558 0.000829 0.021554 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623022Ha -20.4406119Ha 1.44E-02 239.1m 1 Ef -18978.616361Ha -20.4339505Ha 1.12E-02 239.1m 2 Ef -18978.623948Ha -20.4415380Ha 2.49E-03 239.2m 3 Ef -18978.623251Ha -20.4408413Ha 1.23E-03 239.2m 4 Ef -18978.623141Ha -20.4407307Ha 8.38E-04 239.2m 5 Ef -18978.623103Ha -20.4406929Ha 5.79E-04 239.3m 6 Ef -18978.623100Ha -20.4406904Ha 9.07E-05 239.3m 7 Ef -18978.623121Ha -20.4407109Ha 3.77E-05 239.4m 8 Ef -18978.623125Ha -20.4407147Ha 1.85E-05 239.4m 9 Ef -18978.623126Ha -20.4407160Ha 1.04E-05 239.5m 10 Ef -18978.623127Ha -20.4407173Ha 4.93E-06 239.5m 11 Ef -18978.623128Ha -20.4407181Ha 2.33E-06 239.6m 12 Ef -18978.623129Ha -20.4407187Ha 9.90E-07 239.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16922Ha -4.605eV Energy of Lowest Unoccupied Molecular Orbital: -0.11515Ha -3.133eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.742229 21.091431 17.661077 0.000441 -0.000045 0.000165 df S 14.390870 22.126639 21.476001 0.000208 -0.000061 0.000005 df Au 15.850120 18.646135 8.753578 0.000154 0.000175 -0.000141 df S 13.423448 19.303580 4.908680 0.000045 -0.000491 -0.000202 df Au 18.016786 24.273609 13.247877 0.000176 -0.000220 0.000253 df Au 21.848080 26.617358 16.145933 0.000392 0.003443 -0.000088 df Au 13.672955 25.301663 10.311105 -0.001722 0.002813 -0.000360 df Au 14.657570 15.462264 13.198304 -0.000018 0.000716 -0.000343 df Au 10.709630 17.623666 16.060313 -0.002616 -0.000762 0.000095 df Au 16.003357 11.171976 10.330404 -0.001512 -0.002371 0.000070 df Au 23.308991 22.505884 13.261040 -0.000137 -0.000109 -0.000298 df Au 27.344012 20.320612 15.702450 -0.003275 -0.000207 -0.000036 df Au 21.976684 26.898490 10.811625 -0.001015 -0.003411 -0.000081 df Au 27.031481 20.293849 10.349178 0.003317 0.000629 -0.000600 df Au 13.550133 20.934083 13.186572 -0.000265 -0.000145 -0.000095 df S 8.282266 15.895243 19.483427 0.000203 0.000172 -0.000025 df S 29.694762 19.428630 6.768149 -0.000004 -0.000233 -0.000226 df Au 24.030514 16.936201 13.241152 -0.000213 0.000016 0.000136 df Au 21.867124 19.570671 17.690314 -0.000404 -0.000690 0.000002 df S 23.931333 21.050569 21.524171 0.000159 0.000026 -0.000278 df Au 20.236982 21.698435 8.776783 -0.000028 0.000161 0.000303 df S 22.128274 23.455550 4.961420 0.000132 0.000060 -0.000162 df Au 24.141327 12.442883 16.106285 0.002505 -0.001818 0.000231 df S 21.215619 30.961251 8.794340 -0.000049 0.000146 0.000145 df S 21.479020 29.293531 19.797334 -0.000208 0.000520 0.000024 df Au 19.821610 13.239810 13.236952 -0.000187 0.000349 0.000060 df S 26.568394 11.351509 19.800740 0.000018 0.000445 -0.000326 df Au 24.297722 12.201173 10.771194 -0.002253 0.001771 -0.000456 df S 28.205858 10.922719 8.726380 0.000202 -0.000290 -0.000227 df S 31.075418 18.696955 17.809458 -0.000274 -0.000074 0.000010 df Au 15.843821 10.871585 15.669131 0.001010 0.002384 0.000353 df S 12.566374 8.355843 17.671777 -0.000420 0.000383 -0.000141 df S 13.933968 9.298314 6.736600 0.000061 0.000303 -0.000341 df S 13.141434 27.994411 6.694618 0.000154 0.000123 -0.000128 df Au 17.981357 15.889124 17.670085 0.000232 0.000113 0.000248 df S 18.227934 13.411578 21.545414 -0.000040 0.000113 0.000278 df Au 20.686026 16.353448 8.764910 -0.000280 0.000294 -0.000059 df S 21.283519 13.878485 4.934639 0.000172 -0.000091 -0.000229 df Au 13.407667 25.504236 15.658985 0.001588 -0.002568 0.000216 df Au 10.443347 17.571987 10.716212 0.003354 0.000884 0.000060 df S 7.331845 14.868791 8.702974 0.000280 -0.000297 0.000250 df S 12.871627 29.550680 17.768213 -0.000228 -0.000437 -0.000122 df Au 10.448812 12.146567 18.530895 0.000404 -0.000310 -0.000023 df Au 10.666722 12.103788 7.787643 -0.000163 0.000279 0.000114 df Au 17.204487 29.424114 18.672543 0.000154 -0.000171 -0.000121 df Au 17.184214 29.430435 7.788286 -0.000200 -0.000320 -0.000036 df Au 28.786655 15.036037 18.754471 -0.000332 0.000333 -0.000103 df Au 28.950926 15.195728 7.827366 -0.000131 0.000182 -0.000066 df Au 20.779728 10.008845 7.078557 -0.000275 0.000400 0.000047 df S 20.463612 5.912934 8.819242 0.000231 -0.000260 -0.000042 df Au 20.874724 6.480812 13.196744 0.000018 0.000213 0.000050 df Au 19.881905 9.892626 19.376348 0.000060 0.000115 -0.000222 df S 21.487315 6.147469 17.573022 -0.000372 -0.000237 -0.000091 df Au 25.693875 25.006862 7.134287 -0.000088 0.000157 0.000050 df S 29.367252 26.788225 8.933579 0.000053 -0.000198 -0.000409 df Au 28.682039 26.879073 13.320543 -0.000054 -0.000024 0.000357 df Au 26.187111 24.268197 19.432290 0.000093 -0.000121 0.000221 df S 28.677531 27.541551 17.708502 -0.000220 -0.000053 -0.000130 df Au 10.315692 21.701732 7.018443 -0.000148 0.000009 -0.000074 df S 6.959974 24.055659 8.774844 -0.000132 0.000201 0.000079 df Au 7.131729 23.368728 13.157960 -0.000117 -0.000003 -0.000133 df Au 10.509079 22.489354 19.313510 0.000276 0.000003 0.000016 df S 6.447082 23.008411 17.529377 -0.000375 -0.000017 0.000296 df Au 18.918086 18.874737 13.212623 0.000263 0.000038 -0.000032 df C 6.400963 16.033740 5.554200 -0.000332 0.000216 -0.000762 df C 12.919686 6.160119 7.843506 0.000054 -0.000012 -0.000091 df C 5.071814 15.536295 18.194575 -0.000014 -0.000027 0.000097 df C 13.537424 7.234943 20.823379 -0.000142 -0.000091 0.000165 df C 5.428743 26.215248 18.381871 -0.000049 0.000422 0.000273 df C 4.068240 22.352767 7.887447 0.000063 -0.000224 -0.000126 df C 15.257305 21.652726 3.135584 -0.000097 -0.000256 0.000118 df C 14.120343 19.128608 23.197413 0.000145 0.000083 -0.000062 df C 11.445570 29.220418 20.924552 0.000105 0.000116 0.000280 df C 22.890157 32.323837 18.859372 0.000034 0.000101 0.000232 df C 22.783477 31.217487 5.695039 0.000108 0.000169 -0.000553 df C 10.900768 30.447563 7.715711 -0.000164 0.000157 0.000060 df C 23.333468 20.699416 3.235062 -0.000283 0.000626 0.000113 df C 29.279516 30.154594 8.092870 -0.000032 0.000255 -0.000252 df C 31.959440 26.823240 18.588136 0.000424 -0.000178 0.000140 df C 21.460684 22.724009 23.293160 -0.000182 -0.000067 0.000175 df C 31.610590 20.127072 20.937381 0.000136 0.000127 0.000412 df C 28.570969 8.667057 18.873049 0.000106 -0.000203 0.000141 df C 27.616939 9.562282 5.581379 0.000090 -0.000091 0.000019 df C 32.907343 20.205855 7.843819 -0.000003 0.000004 -0.000072 df C 18.320261 14.266961 3.174929 0.000019 -0.000098 -0.000030 df C 23.422713 4.297745 7.997706 -0.000676 0.000328 0.000144 df C 19.244675 3.654087 18.463584 0.000333 0.000290 -0.000131 df C 20.948412 14.724267 23.247105 -0.000200 0.000021 -0.000126 df H 6.020836 14.389802 4.352434 0.000443 0.000020 0.000193 df H 7.882746 17.206330 4.709560 -0.000129 -0.000059 -0.000020 df H 4.667904 17.145115 5.784506 0.000178 -0.000081 0.000008 df H 12.097342 6.256238 9.741613 -0.000493 0.000047 0.000313 df H 14.598706 4.940711 7.851819 0.000361 -0.000390 -0.000169 df H 11.516759 5.434970 6.497053 -0.000272 -0.000206 -0.000277 df H 4.014364 14.288322 19.470603 -0.000202 -0.000230 0.000346 df H 5.098614 14.743325 16.281761 -0.000287 -0.000291 -0.000393 df H 4.213234 17.423971 18.174375 -0.000191 0.000321 0.000193 df H 14.359437 5.345929 20.590893 0.000228 -0.000288 0.000112 df H 11.846123 7.116283 22.017161 -0.000156 0.000163 0.000179 df H 14.933318 8.500919 21.681208 0.000412 0.000006 0.000101 df H 5.279927 26.315968 20.446322 -0.000229 -0.000020 -0.000403 df H 3.566746 26.526761 17.526780 0.000446 -0.000097 0.000109 df H 6.766478 27.626741 17.678529 -0.000280 -0.000301 -0.000050 df H 4.069878 20.438859 8.671501 -0.000084 -0.000004 -0.000016 df H 3.963232 22.291967 5.818618 -0.000211 0.000110 0.000212 df H 2.460937 23.422454 8.641799 0.000409 -0.000087 0.000022 df H 14.096384 22.306826 1.547971 0.000096 -0.000125 0.000181 df H 16.961433 20.711619 2.423899 -0.000002 0.000028 0.000052 df H 15.808403 23.255917 4.320222 -0.000127 -0.000014 -0.000318 df H 15.980572 18.699213 24.006570 0.000040 -0.000112 0.000101 df H 13.535405 17.580121 21.957516 0.000031 -0.000009 0.000068 df H 12.734160 19.390136 24.717017 -0.000069 0.000260 -0.000046 df H 11.870996 27.375833 21.761543 -0.000096 -0.000036 -0.000084 df H 9.396104 29.440072 20.717109 0.000361 0.000311 -0.000062 df H 12.184373 30.738788 22.126319 0.000175 -0.000346 0.000074 df H 22.349883 32.844086 16.930579 0.000052 -0.000129 0.000021 df H 24.946652 32.087778 18.980512 -0.000069 -0.000336 0.000181 df H 22.249410 33.768212 20.202529 -0.000211 -0.000104 0.000314 df H 21.517929 32.219715 4.397001 -0.000113 -0.000424 0.000015 df H 23.254898 29.350061 4.935252 0.000212 0.000140 0.000129 df H 24.515219 32.321937 5.970015 -0.000139 -0.000171 0.000177 df H 9.012863 29.591395 7.670328 -0.000106 -0.000275 -0.000309 df H 11.017577 32.010311 6.357066 0.000354 -0.000132 -0.000250 df H 11.329497 31.124539 9.624054 0.000071 0.000365 0.000263 df H 24.719052 21.351913 1.836513 0.000294 -0.000185 -0.000008 df H 21.729088 19.805298 2.269389 0.000085 -0.000318 -0.000437 df H 24.211852 19.329831 4.511012 -0.000126 0.000303 -0.000083 df H 29.308551 30.299694 6.025679 0.000141 0.000020 0.000190 df H 30.973634 31.046269 8.886119 -0.000467 -0.000042 -0.000228 df H 27.586411 31.055239 8.864596 0.000326 -0.000152 0.000143 df H 33.140979 28.385653 17.908501 -0.000145 0.000059 0.000153 df H 32.582060 25.042362 17.738234 0.000158 -0.000072 -0.000164 df H 32.061197 26.716771 20.655822 0.000060 -0.000089 -0.000015 df H 20.220362 21.297443 24.145812 -0.000087 0.000064 0.000321 df H 20.347769 23.965272 22.070718 0.000202 0.000005 0.000337 df H 22.380924 23.833195 24.782341 0.000011 -0.000138 -0.000107 df H 32.781519 21.813260 20.660694 0.000198 0.000032 -0.000033 df H 32.642380 18.748583 22.092392 -0.000021 -0.000127 -0.000121 df H 29.831027 20.645637 21.860852 -0.000129 0.000069 0.000537 df H 29.445623 8.977508 17.024517 0.000058 0.000044 0.000316 df H 27.352448 6.990616 18.814429 0.000231 -0.000036 0.000189 df H 30.032585 8.434105 20.324972 0.000049 -0.000245 0.000103 df H 27.258188 7.537674 5.824985 -0.000067 0.000075 0.000117 df H 29.320903 9.838995 4.433813 -0.000348 0.000153 -0.000068 df H 25.989829 10.451943 4.663529 0.000142 -0.000129 0.000052 df H 33.080166 22.271847 7.777854 -0.000034 0.000173 -0.000082 df H 34.244514 19.333749 6.520256 -0.000129 -0.000113 -0.000307 df H 33.253539 19.524867 9.767390 0.000263 0.000056 0.000245 df H 18.312621 12.901532 1.615835 -0.000058 0.000143 -0.000087 df H 18.294361 16.196568 2.420731 0.000168 -0.000206 0.000144 df H 16.670474 13.973600 4.385052 0.000190 -0.000171 -0.000138 df H 23.585831 4.253992 5.930504 0.000404 -0.000012 -0.000164 df H 23.302799 2.360979 8.728812 0.000203 -0.000038 -0.000106 df H 25.053517 5.260267 8.832602 0.000262 -0.000095 0.000157 df H 19.151718 3.578236 20.532927 -0.000193 -0.000141 -0.000094 df H 19.969873 1.855094 17.730016 -0.000145 0.000090 0.000312 df H 17.371715 4.032281 17.670095 0.000143 0.000064 -0.000016 df H 22.542251 15.077864 21.979279 -0.000114 -0.000107 0.000086 df H 21.502763 13.381330 24.725691 0.000018 0.000087 -0.000068 df H 20.341656 16.509561 24.108240 0.000010 -0.000123 0.000104 df binding energy -20.8339100Ha -566.91978eV -13073.737kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.0650915Ha Electrostatic = -0.0236849Ha Exchange-correlation = 7.3421354Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3931913Ha ===================== Total DFT-D energy = -18979.0163200Ha Total Energy Binding E Time Iter Ef -18979.016320Ha -20.8339100Ha 239.9m 14 Df binding energy extrapolated to T=0K -20.8339100 Ha -566.91978 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 257 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.859606 11.161105 9.345840 2 S 7.615320 11.708913 11.364610 3 Au 8.387522 9.867109 4.632194 4 S 7.103383 10.215015 2.597562 5 Au 9.534072 12.845041 7.010475 6 Au 11.561506 14.085299 8.544060 7 Au 7.235416 13.389063 5.456402 8 Au 7.756452 8.182278 6.984242 9 Au 5.667292 9.326043 8.498751 10 Au 8.468612 5.911955 5.466614 11 Au 12.334587 11.909601 7.017440 12 Au 14.469828 10.753205 8.309379 13 Au 11.629560 14.234068 5.721265 14 Au 14.304444 10.739043 5.476549 15 Au 7.170421 11.077840 6.978033 16 S 4.382786 8.411400 10.310186 17 S 15.713791 10.281188 3.581550 18 Au 12.716400 8.962252 7.006916 19 Au 11.571583 10.356353 9.361311 20 S 12.663916 11.139481 11.390101 21 Au 10.708949 11.482317 4.644474 22 S 11.709778 12.412142 2.625470 23 Au 12.775040 6.584490 8.523079 24 S 11.226822 16.383989 4.653764 25 S 11.366208 15.501469 10.476298 26 Au 10.489144 7.006206 7.004693 27 S 14.059389 6.006960 10.478100 28 Au 12.857801 6.456583 5.699871 29 S 14.925897 5.780054 4.617802 30 S 16.444403 9.894003 9.424359 31 Au 8.384189 5.752995 8.291747 32 S 6.649839 4.421722 9.351502 33 S 7.373538 4.920456 3.564855 34 S 6.954148 14.814004 3.542639 35 Au 9.515324 8.408162 9.350606 36 S 9.645807 7.097102 11.401342 37 Au 10.946574 8.653872 4.638191 38 S 11.262753 7.344178 2.611299 39 Au 7.095032 13.496261 8.286378 40 Au 5.526381 9.298695 5.670775 41 S 3.879845 7.868225 4.605416 42 S 6.811372 15.637546 9.402533 43 Au 5.529273 6.427686 9.806128 44 Au 5.644586 6.405049 4.121043 45 Au 9.104223 15.570571 9.881084 46 Au 9.093495 15.573915 4.121383 47 Au 15.233242 7.956728 9.924438 48 Au 15.320170 8.041233 4.142064 49 Au 10.996159 5.296453 3.745811 50 S 10.828877 3.128990 4.666942 51 Au 11.046428 3.429498 6.983416 52 Au 10.521051 5.234952 10.253522 53 S 11.370597 3.253100 9.299243 54 Au 13.596613 13.233061 3.775302 55 S 15.540480 14.175718 4.727446 56 Au 15.177881 14.223793 7.048928 57 Au 13.857622 12.842177 10.283125 58 S 15.175496 14.574361 9.370936 59 Au 5.458829 11.484062 3.714000 60 S 3.683060 12.729706 4.643448 61 Au 3.773948 12.366198 6.962892 62 Au 5.561165 11.900853 10.220269 63 S 3.411649 12.175527 9.276147 64 Au 10.011020 9.988081 6.991819 65 C 3.387244 8.484690 2.939156 66 C 6.836803 3.259795 4.150605 67 C 2.683888 8.221453 9.628154 68 C 7.163696 3.828567 11.019258 69 C 2.872767 13.872512 9.727267 70 C 2.152820 11.828575 4.173857 71 C 8.073818 11.458129 1.659280 72 C 7.472164 10.122424 12.275542 73 C 6.056735 15.462780 11.072796 74 C 12.112949 17.105038 9.979950 75 C 12.056497 16.519583 3.013685 76 C 5.768438 16.112156 4.082979 77 C 12.347539 10.953659 1.711921 78 C 15.494053 15.957124 4.282563 79 C 16.912207 14.194248 9.836418 80 C 11.356505 12.025028 12.326209 81 C 16.727604 10.650788 11.079585 82 C 15.119106 4.586409 9.987187 83 C 14.614255 5.060142 2.953538 84 C 17.413816 10.692478 4.150770 85 C 9.694665 7.549751 1.680100 86 C 12.394766 2.274269 4.232204 87 C 10.183843 1.933659 9.770508 88 C 11.085422 7.791747 12.301838 89 H 3.186089 7.614755 2.303209 90 H 4.171370 9.105198 2.492192 91 H 2.470148 9.072804 3.061029 92 H 6.401637 3.310659 5.155040 93 H 7.725303 2.614512 4.155004 94 H 6.094407 2.876062 3.438093 95 H 2.124310 7.561054 10.303400 96 H 2.698070 7.801832 8.615937 97 H 2.229547 9.220368 9.617465 98 H 7.598687 2.828944 10.896231 99 H 6.268698 3.765775 11.650980 100 H 7.902371 4.498492 11.473201 101 H 2.794017 13.925810 10.819728 102 H 1.887441 14.037357 9.274773 103 H 3.580666 14.619442 9.355075 104 H 2.153686 10.815779 4.588761 105 H 2.097252 11.796401 3.079080 106 H 1.302272 12.394629 4.573043 107 H 7.459485 11.804264 0.819151 108 H 8.975604 10.960117 1.282672 109 H 8.365447 12.306501 2.286163 110 H 8.456555 9.895198 12.703730 111 H 7.162628 9.302999 11.619417 112 H 6.738627 10.260818 13.079682 113 H 6.281861 14.486667 11.515713 114 H 4.972204 15.579015 10.963022 115 H 6.447693 16.266266 11.708744 116 H 11.827049 17.380342 8.959277 117 H 13.201200 16.980121 10.044054 118 H 11.773880 17.869368 10.690718 119 H 11.386797 17.049939 2.326793 120 H 12.305962 15.531384 2.611623 121 H 12.972895 17.104033 3.159196 122 H 4.769401 15.659092 4.058963 123 H 5.830251 16.939127 3.364015 124 H 5.995312 16.470397 5.092830 125 H 13.080759 11.298946 0.971841 126 H 11.498538 10.480512 1.200909 127 H 12.812360 10.228906 2.387125 128 H 15.509417 16.033908 3.188652 129 H 16.390541 16.428978 4.702332 130 H 14.598100 16.433725 4.690942 131 H 17.537451 15.021041 9.476771 132 H 17.241684 13.251847 9.386669 133 H 16.966055 14.137907 10.930590 134 H 10.700155 11.270122 12.777414 135 H 10.767576 12.681876 11.679321 136 H 11.843475 12.611984 13.114250 137 H 17.347233 11.543080 10.933168 138 H 17.273603 9.921323 11.690790 139 H 15.785900 10.925201 11.568265 140 H 15.581953 4.750693 9.008987 141 H 14.474292 3.699275 9.956167 142 H 15.892559 4.463136 10.755512 143 H 14.424412 3.988765 3.082449 144 H 15.515954 5.206572 2.346273 145 H 13.753225 5.530930 2.467833 146 H 17.505270 11.785754 4.115863 147 H 18.121416 10.230980 3.450371 148 H 17.597015 10.332115 5.168680 149 H 9.690622 6.827197 0.855063 150 H 9.680959 8.570855 1.280995 151 H 8.821635 7.394511 2.320470 152 H 12.481084 2.251115 3.138287 153 H 12.331310 1.249376 4.619088 154 H 13.257750 2.783613 4.674012 155 H 10.134653 1.893521 10.865557 156 H 10.567602 0.981673 9.382320 157 H 9.192716 2.133791 9.350612 158 H 11.928845 7.978862 11.630933 159 H 11.378772 7.081095 13.084272 160 H 10.764341 8.736483 12.757531 ---------------------------------------------------------------------- Energy is -20.833909987 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.330 4.544 Dihedral: 7 39 9 40 -5.908 -5.496 Dihedral: 40 9 31 10 5.916 5.258 Dihedral: 10 31 23 28 -5.706 -5.341 Dihedral: 28 23 12 14 5.519 4.829 Dihedral: 14 12 6 13 -5.729 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658994 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 257 -18979.0163200 -0.0000460 0.000762 0.012410 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623105Ha -20.4406952Ha 1.44E-02 240.0m 1 Ef -18978.616404Ha -20.4339943Ha 1.12E-02 240.0m 2 Ef -18978.623995Ha -20.4415847Ha 2.49E-03 240.0m 3 Ef -18978.623288Ha -20.4408782Ha 1.22E-03 240.1m 4 Ef -18978.623179Ha -20.4407687Ha 8.31E-04 240.1m 5 Ef -18978.623142Ha -20.4407317Ha 5.75E-04 240.2m 6 Ef -18978.623140Ha -20.4407301Ha 9.05E-05 240.2m 7 Ef -18978.623161Ha -20.4407507Ha 3.76E-05 240.3m 8 Ef -18978.623165Ha -20.4407545Ha 1.84E-05 240.3m 9 Ef -18978.623166Ha -20.4407558Ha 1.04E-05 240.4m 10 Ef -18978.623167Ha -20.4407571Ha 4.72E-06 240.4m 11 Ef -18978.623168Ha -20.4407580Ha 2.24E-06 240.5m 12 Ef -18978.623169Ha -20.4407585Ha 9.53E-07 240.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16924Ha -4.605eV Energy of Lowest Unoccupied Molecular Orbital: -0.11512Ha -3.133eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.742503 21.087357 17.661315 0.000545 -0.000217 0.000061 df S 14.389683 22.125001 21.476787 0.000162 -0.000142 0.000198 df Au 15.850753 18.649506 8.753447 0.000296 0.000237 -0.000133 df S 13.425362 19.307453 4.906373 -0.000085 -0.000543 -0.000196 df Au 18.015250 24.273475 13.248252 0.000058 -0.000193 0.000165 df Au 21.848681 26.619076 16.145444 0.000396 0.003587 0.000063 df Au 13.672726 25.300135 10.312685 -0.001650 0.002741 -0.000282 df Au 14.656419 15.460342 13.196763 -0.000055 0.000698 -0.000342 df Au 10.709771 17.622076 16.060382 -0.002610 -0.000764 0.000121 df Au 16.005417 11.169648 10.330338 -0.001534 -0.002455 0.000026 df Au 23.308825 22.505550 13.260771 -0.000169 -0.000010 -0.000434 df Au 27.348064 20.322381 15.701103 -0.003062 -0.000186 -0.000002 df Au 21.975216 26.895988 10.811526 -0.001043 -0.003509 0.000007 df Au 27.031232 20.295569 10.348200 0.003234 0.000634 -0.000557 df Au 13.548971 20.933419 13.188755 -0.000294 -0.000186 -0.000076 df S 8.277768 15.894478 19.479648 -0.000002 0.000241 -0.000104 df S 29.701037 19.430527 6.771237 0.000118 -0.000089 -0.000260 df Au 24.031888 16.937344 13.239207 -0.000159 -0.000155 0.000057 df Au 21.867349 19.569341 17.691940 -0.000428 -0.000711 0.000110 df S 23.929393 21.053225 21.524906 0.000315 0.000023 -0.000391 df Au 20.234996 21.700352 8.777340 -0.000124 0.000184 0.000297 df S 22.127728 23.452505 4.959878 -0.000081 0.000140 -0.000258 df Au 24.142482 12.444531 16.103122 0.002396 -0.001719 0.000044 df S 21.215315 30.960116 8.795862 0.000107 0.000231 0.000043 df S 21.484626 29.298260 19.792754 -0.000241 0.000465 -0.000148 df Au 19.822578 13.241822 13.237269 -0.000045 0.000400 0.000130 df S 26.570355 11.343048 19.795601 -0.000091 0.000324 -0.000210 df Au 24.297292 12.204107 10.770142 -0.002353 0.001865 -0.000317 df S 28.208452 10.926015 8.728686 0.000444 0.000004 0.000009 df S 31.073874 18.693334 17.811473 -0.000329 -0.000054 0.000184 df Au 15.844619 10.870412 15.668133 0.001105 0.002416 0.000279 df S 12.564003 8.354790 17.670996 -0.000459 0.000246 -0.000100 df S 13.934479 9.292134 6.739688 0.000027 0.000009 -0.000285 df S 13.136023 27.997740 6.700271 -0.000110 0.000237 -0.000167 df Au 17.980684 15.887518 17.669266 0.000226 0.000207 0.000164 df S 18.229316 13.410883 21.546223 0.000148 0.000058 0.000410 df Au 20.683957 16.353652 8.763504 -0.000315 0.000245 -0.000127 df S 21.282127 13.878098 4.933531 0.000228 -0.000217 -0.000172 df Au 13.408585 25.505260 15.660002 0.001609 -0.002545 0.000145 df Au 10.444681 17.573029 10.714682 0.003329 0.000864 0.000031 df S 7.335124 14.867118 8.704172 0.000328 -0.000280 0.000298 df S 12.874667 29.551588 17.769733 -0.000435 -0.000376 -0.000042 df Au 10.442978 12.144285 18.529216 0.000330 -0.000312 0.000024 df Au 10.668628 12.100677 7.790220 -0.000224 0.000334 0.000133 df Au 17.208980 29.427329 18.675426 0.000384 -0.000180 -0.000005 df Au 17.181306 29.433229 7.790538 -0.000144 -0.000293 -0.000084 df Au 28.786923 15.030850 18.751792 -0.000264 0.000445 -0.000193 df Au 28.955255 15.196306 7.830183 -0.000194 -0.000161 -0.000017 df Au 20.777713 10.010179 7.078243 -0.000347 0.000430 0.000029 df S 20.462092 5.915144 8.818923 0.000105 -0.000029 -0.000096 df Au 20.875845 6.480994 13.196730 0.000070 0.000187 0.000035 df Au 19.883408 9.893837 19.374755 0.000080 0.000096 -0.000280 df S 21.488789 6.148800 17.573294 -0.000199 0.000084 -0.000113 df Au 25.694708 25.004325 7.132173 -0.000058 0.000047 -0.000009 df S 29.367575 26.791133 8.931732 0.000176 0.000195 -0.000346 df Au 28.681383 26.877357 13.318711 -0.000074 -0.000075 0.000294 df Au 26.186811 24.268431 19.433154 0.000085 -0.000081 0.000259 df S 28.678065 27.538937 17.707589 -0.000224 -0.000188 0.000011 df Au 10.317418 21.703711 7.016443 -0.000048 0.000049 -0.000155 df S 6.959490 24.052464 8.776050 -0.000147 0.000107 0.000214 df Au 7.131329 23.367443 13.158618 -0.000122 -0.000008 -0.000089 df Au 10.507768 22.487885 19.314161 0.000202 -0.000076 0.000033 df S 6.447137 23.010918 17.529142 -0.000295 0.000039 0.000141 df Au 18.916354 18.874334 13.213664 0.000138 0.000045 0.000057 df C 6.405017 16.030654 5.554663 -0.000245 0.000212 -0.000850 df C 12.919326 6.157929 7.851250 0.000118 0.000180 -0.000136 df C 5.070135 15.537859 18.187759 0.000226 -0.000019 0.000161 df C 13.536358 7.237543 20.823503 0.000043 -0.000102 0.000273 df C 5.429473 26.218897 18.380743 -0.000059 0.000747 0.000264 df C 4.067445 22.350240 7.887295 0.000022 -0.000326 -0.000070 df C 15.260567 21.657699 3.135428 -0.000157 -0.000344 0.000185 df C 14.119777 19.127051 23.195500 0.000145 0.000580 -0.000312 df C 11.446622 29.219610 20.923951 0.000055 -0.000038 0.000178 df C 22.893551 32.327919 18.851527 -0.000061 -0.000112 0.000232 df C 22.782684 31.213023 5.697068 0.000153 -0.000013 -0.000499 df C 10.895604 30.447887 7.725315 -0.000133 0.000092 0.000082 df C 23.334310 20.693875 3.237958 -0.000373 0.000696 0.000414 df C 29.274638 30.156205 8.092365 -0.000199 0.000083 -0.000136 df C 31.960042 26.821129 18.586390 0.000409 -0.000322 0.000065 df C 21.457978 22.727806 23.293796 -0.000282 0.000018 0.000302 df C 31.607211 20.124245 20.938464 0.000157 0.000241 0.000621 df C 28.573598 8.660113 18.863668 0.000196 -0.000272 0.000175 df C 27.617817 9.566244 5.581159 -0.000107 -0.000343 -0.000532 df C 32.912202 20.207184 7.850271 -0.000047 -0.000017 -0.000048 df C 18.318081 14.267192 3.175333 0.000207 -0.000127 0.000082 df C 23.422643 4.299021 7.998729 -0.000254 0.000425 -0.000010 df C 19.242821 3.654766 18.464588 -0.000314 -0.000018 0.000193 df C 20.948808 14.724981 23.245703 -0.000545 -0.000119 -0.000323 df H 6.020729 14.386826 4.354125 0.000378 0.000053 0.000210 df H 7.887761 17.201111 4.709451 -0.000198 -0.000060 0.000058 df H 4.673920 17.144581 5.785327 0.000248 -0.000141 -0.000000 df H 12.102860 6.254928 9.751565 -0.000446 -0.000015 0.000224 df H 14.595867 4.935581 7.855383 0.000270 -0.000323 -0.000141 df H 11.511356 5.435083 6.509464 -0.000186 -0.000118 -0.000216 df H 4.010824 14.289005 19.461100 -0.000171 -0.000176 0.000306 df H 5.096187 14.747614 16.273668 -0.000356 -0.000307 -0.000414 df H 4.212238 17.425652 18.170245 -0.000136 0.000253 0.000242 df H 14.368854 5.353733 20.590153 0.000158 -0.000152 0.000076 df H 11.844237 7.109215 22.015329 -0.000176 0.000136 0.000217 df H 14.923934 8.511064 21.681943 0.000269 -0.000075 -0.000035 df H 5.280381 26.320280 20.445243 -0.000220 -0.000027 -0.000349 df H 3.567936 26.528840 17.524256 0.000437 -0.000197 0.000084 df H 6.768990 27.627418 17.676422 -0.000304 -0.000502 -0.000004 df H 4.068953 20.437610 8.674432 0.000010 0.000001 0.000043 df H 3.964748 22.287607 5.817890 -0.000193 0.000132 0.000012 df H 2.460286 23.422717 8.639256 0.000308 0.000043 0.000077 df H 14.100374 22.312566 1.547187 0.000045 -0.000074 0.000109 df H 16.965793 20.717393 2.423915 0.000138 -0.000026 -0.000021 df H 15.810821 23.261390 4.320627 -0.000080 0.000139 -0.000264 df H 15.980038 18.696479 24.006305 0.000282 -0.000196 0.000251 df H 13.535469 17.577820 21.954648 -0.000070 -0.000253 -0.000096 df H 12.732770 19.385761 24.715618 -0.000177 0.000239 0.000098 df H 11.876630 27.377585 21.763401 -0.000113 0.000057 -0.000117 df H 9.396953 29.433398 20.713915 0.000397 0.000323 -0.000095 df H 12.180555 30.741401 22.124673 0.000251 -0.000323 0.000086 df H 22.356319 32.845748 16.921213 0.000100 -0.000071 0.000033 df H 24.950379 32.095104 18.975940 -0.000029 -0.000282 0.000195 df H 22.250263 33.775031 20.190770 -0.000206 -0.000010 0.000308 df H 21.519769 32.220323 4.400187 -0.000139 -0.000347 0.000025 df H 23.248756 29.344477 4.937120 0.000190 0.000131 0.000200 df H 24.516733 32.313506 5.972851 -0.000196 -0.000123 0.000231 df H 9.007978 29.591645 7.675322 -0.000043 -0.000277 -0.000368 df H 11.014624 32.011846 6.368878 0.000411 -0.000284 -0.000174 df H 11.321332 31.123646 9.634805 0.000025 0.000458 0.000250 df H 24.715751 21.346188 1.833866 0.000545 -0.000123 -0.000164 df H 21.728175 19.794877 2.277849 -0.000165 -0.000397 -0.000558 df H 24.220392 19.327789 4.513254 0.000062 0.000161 -0.000064 df H 29.304140 30.303068 6.024613 0.000117 0.000040 -0.000041 df H 30.967787 31.049307 8.887594 -0.000261 -0.000048 -0.000125 df H 27.579296 31.052504 8.864055 0.000293 -0.000264 0.000134 df H 33.142684 28.384223 17.908882 -0.000005 0.000153 0.000110 df H 32.582401 25.041436 17.734803 0.000086 0.000068 -0.000134 df H 32.060107 26.712216 20.654106 -0.000019 -0.000104 0.000015 df H 20.218412 21.302149 24.148668 -0.000086 0.000140 0.000314 df H 20.343693 23.967929 22.071585 0.000177 -0.000010 0.000414 df H 22.379378 23.838110 24.780917 -0.000025 -0.000210 -0.000205 df H 32.773890 21.812063 20.660527 0.000034 -0.000216 -0.000034 df H 32.641517 18.748769 22.093280 -0.000195 0.000084 -0.000259 df H 29.827572 20.638484 21.861571 0.000199 -0.000061 0.000346 df H 29.448320 8.970641 17.015187 0.000078 -0.000067 0.000320 df H 27.354310 6.984699 18.803311 0.000265 0.000093 0.000157 df H 30.034990 8.425471 20.315232 0.000006 -0.000229 0.000054 df H 27.251430 7.543929 5.826105 -0.000044 0.000301 0.000133 df H 29.325165 9.837509 4.438234 -0.000445 0.000189 0.000082 df H 25.995728 10.462121 4.662165 0.000306 -0.000225 0.000189 df H 33.084963 22.273213 7.784010 -0.000059 0.000184 -0.000093 df H 34.249910 19.334920 6.527065 -0.000123 -0.000140 -0.000389 df H 33.256931 19.526508 9.774358 0.000270 0.000058 0.000294 df H 18.306972 12.899605 1.617764 -0.000099 0.000121 -0.000173 df H 18.292106 16.195508 2.417163 0.000079 -0.000156 0.000090 df H 16.668233 13.978094 4.386909 0.000101 -0.000127 -0.000122 df H 23.586579 4.255303 5.931793 0.000347 0.000015 -0.000131 df H 23.302928 2.362403 8.731782 0.000221 -0.000196 0.000014 df H 25.049985 5.263289 8.836264 -0.000042 -0.000187 0.000159 df H 19.151828 3.579720 20.533667 -0.000116 -0.000060 -0.000155 df H 19.967491 1.856663 17.727581 -0.000064 0.000041 0.000185 df H 17.372344 4.037448 17.669436 0.000426 0.000108 -0.000034 df H 22.543611 15.075740 21.977708 -0.000012 -0.000120 0.000034 df H 21.503512 13.382979 24.725574 0.000071 -0.000009 -0.000021 df H 20.344971 16.512622 24.105849 0.000023 0.000132 0.000230 df binding energy -20.8339515Ha -566.92091eV -13073.763kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.0704626Ha Electrostatic = -0.0183807Ha Exchange-correlation = 7.3421625Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3931929Ha ===================== Total DFT-D energy = -18979.0163615Ha Total Energy Binding E Time Iter Ef -18979.016362Ha -20.8339515Ha 240.7m 14 Df binding energy extrapolated to T=0K -20.8339515 Ha -566.92091 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 258 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.859751 11.158949 9.345965 2 S 7.614692 11.708046 11.365026 3 Au 8.387857 9.868893 4.632125 4 S 7.104396 10.217064 2.596341 5 Au 9.533260 12.844970 7.010673 6 Au 11.561824 14.086208 8.543801 7 Au 7.235295 13.388255 5.457238 8 Au 7.755843 8.181260 6.983426 9 Au 5.667367 9.325201 8.498788 10 Au 8.469702 5.910723 5.466580 11 Au 12.334499 11.909424 7.017298 12 Au 14.471972 10.754141 8.308666 13 Au 11.628783 14.232744 5.721213 14 Au 14.304312 10.739953 5.476032 15 Au 7.169807 11.077488 6.979189 16 S 4.380406 8.410996 10.308186 17 S 15.717112 10.282192 3.583184 18 Au 12.717127 8.962856 7.005887 19 Au 11.571703 10.355649 9.362171 20 S 12.662890 11.140887 11.390489 21 Au 10.707899 11.483332 4.644769 22 S 11.709489 12.410531 2.624655 23 Au 12.775651 6.585362 8.521405 24 S 11.226661 16.383388 4.654570 25 S 11.369175 15.503972 10.473874 26 Au 10.489657 7.007270 7.004861 27 S 14.060426 6.002482 10.475381 28 Au 12.857573 6.458135 5.699314 29 S 14.927270 5.781798 4.619022 30 S 16.443586 9.892086 9.425425 31 Au 8.384611 5.752374 8.291219 32 S 6.648584 4.421165 9.351088 33 S 7.373809 4.917186 3.566489 34 S 6.951284 14.815766 3.545631 35 Au 9.514968 8.407313 9.350173 36 S 9.646539 7.096734 11.401770 37 Au 10.945479 8.653980 4.637447 38 S 11.262017 7.343973 2.610712 39 Au 7.095518 13.496803 8.286916 40 Au 5.527087 9.299247 5.669965 41 S 3.881580 7.867340 4.606049 42 S 6.812980 15.638027 9.403338 43 Au 5.526186 6.426479 9.805239 44 Au 5.645595 6.403403 4.122407 45 Au 9.106600 15.572272 9.882610 46 Au 9.091956 15.575394 4.122575 47 Au 15.233384 7.953983 9.923021 48 Au 15.322461 8.041539 4.143554 49 Au 10.995092 5.297158 3.745645 50 S 10.828073 3.130159 4.666773 51 Au 11.047022 3.429594 6.983409 52 Au 10.521846 5.235593 10.252679 53 S 11.371378 3.253805 9.299387 54 Au 13.597054 13.231719 3.774183 55 S 15.540651 14.177257 4.726469 56 Au 15.177534 14.222885 7.047958 57 Au 13.857463 12.842301 10.283582 58 S 15.175779 14.572978 9.370453 59 Au 5.459742 11.485109 3.712942 60 S 3.682803 12.728016 4.644086 61 Au 3.773737 12.365518 6.963241 62 Au 5.560471 11.900076 10.220614 63 S 3.411678 12.176853 9.276023 64 Au 10.010103 9.987867 6.992370 65 C 3.389389 8.483057 2.939401 66 C 6.836613 3.258635 4.154702 67 C 2.683000 8.222281 9.624548 68 C 7.163132 3.829943 11.019323 69 C 2.873154 13.874443 9.726670 70 C 2.152399 11.827238 4.173777 71 C 8.075544 11.460761 1.659197 72 C 7.471864 10.121600 12.274530 73 C 6.057291 15.462352 11.072478 74 C 12.114746 17.107198 9.975799 75 C 12.056077 16.517221 3.014759 76 C 5.765706 16.112328 4.088060 77 C 12.347985 10.950727 1.713454 78 C 15.491471 15.957976 4.282295 79 C 16.912526 14.193130 9.835494 80 C 11.355073 12.027037 12.326546 81 C 16.725816 10.649292 11.080158 82 C 15.120497 4.582734 9.982223 83 C 14.614719 5.062239 2.953422 84 C 17.416387 10.693181 4.154185 85 C 9.693511 7.549873 1.680314 86 C 12.394729 2.274944 4.232745 87 C 10.182862 1.934019 9.771039 88 C 11.085632 7.792125 12.301096 89 H 3.186033 7.613180 2.304104 90 H 4.174024 9.102436 2.492134 91 H 2.473332 9.072522 3.061463 92 H 6.404558 3.309965 5.160306 93 H 7.723800 2.611797 4.156890 94 H 6.091547 2.876122 3.444660 95 H 2.122437 7.561416 10.298371 96 H 2.696786 7.804101 8.611654 97 H 2.229020 9.221258 9.615280 98 H 7.603670 2.833073 10.895840 99 H 6.267700 3.762035 11.650010 100 H 7.897406 4.503861 11.473590 101 H 2.794257 13.928092 10.819157 102 H 1.888070 14.038458 9.273437 103 H 3.581995 14.619800 9.353960 104 H 2.153197 10.815118 4.590312 105 H 2.098054 11.794094 3.078695 106 H 1.301927 12.394768 4.571697 107 H 7.461597 11.807301 0.818736 108 H 8.977911 10.963172 1.282680 109 H 8.366726 12.309397 2.286377 110 H 8.456272 9.893751 12.703590 111 H 7.162662 9.301782 11.617900 112 H 6.737892 10.258503 13.078942 113 H 6.284842 14.487594 11.516696 114 H 4.972653 15.575484 10.961332 115 H 6.445672 16.267649 11.707873 116 H 11.830454 17.381221 8.954320 117 H 13.203172 16.983998 10.041635 118 H 11.774332 17.872977 10.684495 119 H 11.387771 17.050261 2.328479 120 H 12.302712 15.528428 2.612611 121 H 12.973696 17.099571 3.160696 122 H 4.766816 15.659224 4.061606 123 H 5.828688 16.939940 3.370265 124 H 5.990991 16.469924 5.098519 125 H 13.079012 11.295916 0.970440 126 H 11.498055 10.474998 1.205386 127 H 12.816880 10.227825 2.388311 128 H 15.507083 16.035693 3.188088 129 H 16.387447 16.430586 4.703112 130 H 14.594335 16.432278 4.690656 131 H 17.538353 15.020284 9.476972 132 H 17.241864 13.251357 9.384854 133 H 16.965478 14.135496 10.929682 134 H 10.699123 11.272612 12.778925 135 H 10.765418 12.683282 11.679780 136 H 11.842657 12.614584 13.113497 137 H 17.343196 11.542447 10.933080 138 H 17.273147 9.921421 11.691260 139 H 15.784071 10.921415 11.568645 140 H 15.583380 4.747059 9.004049 141 H 14.475277 3.696144 9.950284 142 H 15.893832 4.458567 10.750358 143 H 14.420836 3.992075 3.083042 144 H 15.518209 5.205786 2.348612 145 H 13.756347 5.536316 2.467111 146 H 17.507808 11.786477 4.119121 147 H 18.124272 10.231599 3.453974 148 H 17.598810 10.332983 5.172367 149 H 9.687632 6.826177 0.856084 150 H 9.679765 8.570294 1.279108 151 H 8.820449 7.396889 2.321452 152 H 12.481480 2.251810 3.138970 153 H 12.331378 1.250130 4.620660 154 H 13.255881 2.785213 4.675949 155 H 10.134711 1.894306 10.865949 156 H 10.566341 0.982504 9.381032 157 H 9.193049 2.136525 9.350263 158 H 11.929565 7.977738 11.630102 159 H 11.379169 7.081968 13.084210 160 H 10.766095 8.738103 12.756266 ---------------------------------------------------------------------- Energy is -20.833951463 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.314 4.544 Dihedral: 7 39 9 40 -5.902 -5.496 Dihedral: 40 9 31 10 5.892 5.258 Dihedral: 10 31 23 28 -5.676 -5.341 Dihedral: 28 23 12 14 5.541 4.829 Dihedral: 14 12 6 13 -5.718 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 258 -18979.0163615 -0.0000415 0.000850 0.027629 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623074Ha -20.4406644Ha 1.44E-02 240.8m 1 Ef -18978.616458Ha -20.4340477Ha 1.12E-02 240.9m 2 Ef -18978.624067Ha -20.4416567Ha 2.49E-03 240.9m 3 Ef -18978.623361Ha -20.4409513Ha 1.23E-03 241.0m 4 Ef -18978.623251Ha -20.4408405Ha 8.41E-04 241.0m 5 Ef -18978.623211Ha -20.4408009Ha 5.74E-04 241.1m 6 Ef -18978.623208Ha -20.4407981Ha 9.04E-05 241.1m 7 Ef -18978.623229Ha -20.4408185Ha 3.76E-05 241.2m 8 Ef -18978.623232Ha -20.4408223Ha 1.84E-05 241.2m 9 Ef -18978.623234Ha -20.4408236Ha 1.04E-05 241.3m 10 Ef -18978.623235Ha -20.4408249Ha 4.82E-06 241.3m 11 Ef -18978.623236Ha -20.4408258Ha 2.27E-06 241.4m 12 Ef -18978.623236Ha -20.4408263Ha 9.62E-07 241.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16926Ha -4.606eV Energy of Lowest Unoccupied Molecular Orbital: -0.11509Ha -3.132eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.741753 21.083226 17.661345 0.000576 -0.000344 -0.000040 df S 14.388082 22.123433 21.477268 0.000153 -0.000168 0.000324 df Au 15.851518 18.654007 8.753782 0.000413 0.000329 -0.000131 df S 13.427700 19.311259 4.904644 -0.000221 -0.000526 -0.000165 df Au 18.013258 24.273009 13.248445 -0.000122 -0.000172 0.000086 df Au 21.849459 26.620319 16.145160 0.000409 0.003746 0.000239 df Au 13.672458 25.297534 10.313665 -0.001546 0.002643 -0.000197 df Au 14.654864 15.457873 13.195877 -0.000034 0.000589 -0.000317 df Au 10.708214 17.620325 16.060221 -0.002659 -0.000800 0.000210 df Au 16.007104 11.167648 10.331110 -0.001590 -0.002513 -0.000020 df Au 23.308834 22.505361 13.260715 -0.000148 0.000056 -0.000520 df Au 27.351873 20.324145 15.700457 -0.002857 -0.000133 0.000026 df Au 21.972974 26.893242 10.810310 -0.001073 -0.003551 0.000028 df Au 27.029918 20.297354 10.347247 0.003120 0.000614 -0.000494 df Au 13.547950 20.932608 13.190879 -0.000246 -0.000132 -0.000060 df S 8.266664 15.895317 19.473115 -0.000150 0.000268 -0.000184 df S 29.710555 19.434282 6.777093 0.000206 0.000073 -0.000263 df Au 24.034244 16.938045 13.236506 -0.000049 -0.000318 -0.000050 df Au 21.868253 19.569186 17.692641 -0.000348 -0.000670 0.000215 df S 23.927699 21.055534 21.525225 0.000349 0.000033 -0.000411 df Au 20.233733 21.702427 8.776615 -0.000210 0.000245 0.000218 df S 22.128312 23.448470 4.957376 -0.000350 0.000264 -0.000297 df Au 24.144792 12.446083 16.099318 0.002281 -0.001607 -0.000172 df S 21.212604 30.957283 8.795631 0.000219 0.000252 -0.000068 df S 21.492889 29.305770 19.786499 -0.000246 0.000236 -0.000244 df Au 19.823962 13.241968 13.237853 0.000088 0.000385 0.000194 df S 26.574368 11.328285 19.788349 -0.000190 0.000153 -0.000042 df Au 24.296798 12.206788 10.768165 -0.002410 0.001949 -0.000183 df S 28.209701 10.930792 8.728774 0.000647 0.000289 0.000238 df S 31.070388 18.688376 17.815983 -0.000323 0.000053 0.000381 df Au 15.844976 10.869960 15.668326 0.001228 0.002471 0.000195 df S 12.560685 8.356639 17.673360 -0.000413 -0.000038 0.000037 df S 13.934733 9.280647 6.746695 0.000022 -0.000207 -0.000204 df S 13.125711 28.003999 6.708651 -0.000348 0.000230 -0.000228 df Au 17.979947 15.885638 17.668166 0.000167 0.000221 0.000103 df S 18.231407 13.411719 21.547068 0.000281 -0.000033 0.000420 df Au 20.681716 16.353222 8.762227 -0.000311 0.000159 -0.000245 df S 21.279316 13.878533 4.932664 0.000240 -0.000286 -0.000089 df Au 13.409378 25.505653 15.661153 0.001626 -0.002577 0.000066 df Au 10.445136 17.573938 10.712080 0.003213 0.000839 -0.000071 df S 7.339440 14.865421 8.702078 0.000254 -0.000127 0.000227 df S 12.880082 29.552076 17.772358 -0.000509 -0.000260 0.000045 df Au 10.432203 12.144814 18.527637 0.000156 -0.000162 0.000121 df Au 10.671859 12.094554 7.793800 -0.000186 0.000294 0.000111 df Au 17.215612 29.433016 18.676074 0.000470 -0.000151 0.000068 df Au 17.174857 29.437142 7.794073 -0.000017 -0.000216 -0.000116 df Au 28.787505 15.021075 18.748577 -0.000212 0.000490 -0.000259 df Au 28.962094 15.198574 7.834075 -0.000240 -0.000498 0.000011 df Au 20.775971 10.010894 7.076845 -0.000403 0.000377 0.000036 df S 20.463463 5.916854 8.816870 -0.000137 0.000291 -0.000110 df Au 20.876129 6.481653 13.195019 0.000115 0.000143 -0.000015 df Au 19.884416 9.896582 19.373355 0.000060 0.000122 -0.000295 df S 21.487832 6.151361 17.572275 0.000002 0.000381 -0.000123 df Au 25.695777 25.002470 7.129431 -0.000014 -0.000064 -0.000086 df S 29.366477 26.797754 8.929482 0.000282 0.000580 -0.000198 df Au 28.681776 26.876688 13.315887 -0.000070 -0.000131 0.000102 df Au 26.186432 24.268914 19.433154 0.000047 -0.000022 0.000267 df S 28.682144 27.534537 17.706702 -0.000136 -0.000333 0.000233 df Au 10.318858 21.704837 7.013761 0.000072 0.000064 -0.000229 df S 6.956969 24.045856 8.775891 -0.000135 -0.000028 0.000293 df Au 7.130044 23.365700 13.158507 -0.000148 -0.000014 0.000027 df Au 10.505885 22.486899 19.314547 0.000086 -0.000154 0.000037 df S 6.447697 23.016084 17.527886 -0.000182 0.000151 -0.000038 df Au 18.914597 18.873441 13.214468 -0.000023 0.000044 0.000146 df C 6.415068 16.024009 5.550592 -0.000004 0.000018 -0.000551 df C 12.917137 6.153100 7.870324 0.000321 0.000268 -0.000156 df C 5.064001 15.540922 18.172351 0.000326 0.000084 0.000096 df C 13.533402 7.247055 20.827455 0.000114 -0.000120 0.000223 df C 5.432781 26.225483 18.377316 0.000045 0.000749 0.000158 df C 4.065937 22.341313 7.887593 0.000038 -0.000388 -0.000017 df C 15.264060 21.661387 3.133989 -0.000184 -0.000426 0.000272 df C 14.118120 19.125738 23.194892 0.000101 0.000839 -0.000414 df C 11.454479 29.217386 20.926620 0.000051 -0.000103 -0.000059 df C 22.899901 32.333706 18.836201 -0.000066 -0.000458 0.000270 df C 22.775709 31.205153 5.695668 0.000132 -0.000224 -0.000240 df C 10.887841 30.450599 7.745576 -0.000169 -0.000172 0.000094 df C 23.338615 20.687221 3.240039 -0.000335 0.000569 0.000532 df C 29.264726 30.161771 8.092632 -0.000339 -0.000142 0.000001 df C 31.963094 26.812306 18.582392 0.000269 -0.000350 -0.000018 df C 21.457044 22.729766 23.295811 -0.000261 0.000052 0.000319 df C 31.598298 20.115661 20.944173 0.000189 0.000221 0.000422 df C 28.578869 8.649546 18.846096 0.000262 -0.000227 0.000337 df C 27.617851 9.576555 5.576996 -0.000040 -0.000334 -0.000683 df C 32.918477 20.211091 7.864471 -0.000118 0.000056 0.000022 df C 18.315354 14.268529 3.174591 0.000341 -0.000150 0.000174 df C 23.429273 4.303028 8.000873 0.000329 0.000284 -0.000128 df C 19.236979 3.658083 18.463941 -0.000885 -0.000360 0.000403 df C 20.950476 14.726336 23.245838 -0.000681 -0.000231 -0.000356 df H 6.024297 14.378839 4.353029 0.000286 -0.000043 0.000117 df H 7.901120 17.188727 4.702417 -0.000141 0.000070 0.000011 df H 4.687016 17.144331 5.777340 0.000126 -0.000073 -0.000007 df H 12.109997 6.256068 9.774008 -0.000391 -0.000083 0.000135 df H 14.589874 4.926970 7.870394 0.000027 -0.000136 -0.000109 df H 11.501496 5.430686 6.536900 -0.000138 -0.000074 -0.000182 df H 4.000900 14.289674 19.439621 -0.000122 -0.000087 0.000232 df H 5.093488 14.755520 16.256673 -0.000406 -0.000268 -0.000287 df H 4.206655 17.428067 18.157846 0.000011 -0.000012 0.000299 df H 14.381418 5.370558 20.595015 0.000083 -0.000027 0.000027 df H 11.839270 7.105161 22.015031 -0.000186 0.000124 0.000238 df H 14.908229 8.531912 21.688492 0.000200 -0.000097 -0.000109 df H 5.280722 26.327831 20.442358 -0.000199 -0.000001 -0.000072 df H 3.572633 26.536709 17.516770 0.000223 -0.000225 -0.000056 df H 6.776281 27.631250 17.674760 -0.000228 -0.000540 0.000007 df H 4.070701 20.428907 8.675745 0.000104 -0.000043 0.000110 df H 3.963877 22.278545 5.817548 -0.000156 0.000145 -0.000215 df H 2.457641 23.413138 8.640022 0.000117 0.000195 0.000179 df H 14.104858 22.312069 1.542384 -0.000129 -0.000045 -0.000080 df H 16.972498 20.721932 2.426843 0.000346 -0.000159 -0.000113 df H 15.809764 23.267915 4.318818 -0.000026 0.000337 -0.000086 df H 15.978245 18.694675 24.007070 0.000421 -0.000233 0.000340 df H 13.534502 17.576354 21.953095 -0.000122 -0.000361 -0.000194 df H 12.730379 19.382936 24.714847 -0.000205 0.000221 0.000149 df H 11.894481 27.379478 21.770654 -0.000118 -0.000056 -0.000027 df H 9.403236 29.420232 20.717340 0.000255 0.000337 -0.000123 df H 12.182662 30.745835 22.123241 0.000416 -0.000223 0.000133 df H 22.368711 32.843719 16.901337 0.000093 0.000045 -0.000205 df H 24.956958 32.104635 18.968262 0.000048 -0.000256 0.000259 df H 22.251827 33.788312 20.166343 -0.000261 0.000327 0.000427 df H 21.514928 32.219015 4.401180 -0.000192 -0.000231 -0.000042 df H 23.233259 29.335026 4.933960 0.000189 0.000039 0.000204 df H 24.513854 32.300182 5.968684 -0.000194 -0.000002 0.000243 df H 9.000024 29.596095 7.689913 0.000111 -0.000209 -0.000409 df H 11.008143 32.021222 6.396507 0.000414 -0.000209 -0.000216 df H 11.311741 31.118656 9.658558 -0.000039 0.000578 0.000341 df H 24.718171 21.340762 1.833768 0.000704 -0.000025 -0.000265 df H 21.731592 19.785858 2.282524 -0.000372 -0.000386 -0.000614 df H 24.228835 19.323996 4.516252 0.000212 0.000041 -0.000019 df H 29.295000 30.311035 6.024202 0.000061 0.000069 -0.000322 df H 30.955838 31.057803 8.890858 0.000001 -0.000035 0.000012 df H 27.565601 31.052141 8.863418 0.000191 -0.000325 0.000121 df H 33.149207 28.373931 17.906428 0.000142 0.000201 0.000062 df H 32.582973 25.032816 17.729037 0.000061 0.000162 -0.000104 df H 32.062890 26.700488 20.650017 -0.000089 -0.000140 0.000024 df H 20.219226 21.303945 24.153140 -0.000116 0.000138 0.000316 df H 20.339608 23.969127 22.075398 0.000097 0.000004 0.000454 df H 22.380810 23.840562 24.780990 0.000018 -0.000246 -0.000240 df H 32.754026 21.811502 20.668154 0.000038 -0.000181 -0.000106 df H 32.641870 18.743520 22.095367 -0.000179 -0.000029 -0.000185 df H 29.816638 20.617101 21.870790 0.000137 -0.000040 0.000385 df H 29.453583 8.964805 16.997650 0.000191 -0.000105 0.000111 df H 27.358955 6.974417 18.780303 0.000155 0.000057 0.000105 df H 30.040302 8.410905 20.297102 0.000027 -0.000193 0.000100 df H 27.235427 7.556144 5.820214 -0.000157 0.000002 0.000190 df H 29.332992 9.837460 4.442333 -0.000241 0.000313 0.000062 df H 26.004717 10.485467 4.653126 0.000018 -0.000129 0.000099 df H 33.090499 22.276821 7.796516 -0.000116 0.000081 -0.000111 df H 34.260572 19.337968 6.545584 -0.000022 -0.000185 -0.000499 df H 33.257489 19.532528 9.790350 0.000256 0.000065 0.000299 df H 18.302649 12.899379 1.618079 -0.000112 0.000089 -0.000238 df H 18.289370 16.196061 2.413613 0.000002 -0.000079 0.000032 df H 16.665054 13.982348 4.386590 0.000046 -0.000088 -0.000118 df H 23.596388 4.261113 5.934339 0.000280 0.000058 -0.000109 df H 23.309744 2.366651 8.734545 0.000205 -0.000193 0.000078 df H 25.050665 5.270833 8.843905 -0.000338 -0.000259 0.000156 df H 19.147040 3.585042 20.533091 -0.000063 0.000063 -0.000102 df H 19.960883 1.860650 17.724136 0.000015 0.000040 0.000038 df H 17.369011 4.045275 17.666631 0.000646 0.000131 -0.000051 df H 22.545975 15.074083 21.977732 0.000001 -0.000136 0.000021 df H 21.504020 13.384532 24.726453 0.000086 -0.000066 -0.000044 df H 20.349211 16.516238 24.104463 0.000034 0.000348 0.000303 df binding energy -20.8340015Ha -566.92227eV -13073.794kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.0915912Ha Electrostatic = 0.0037008Ha Exchange-correlation = 7.3411418Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3931752Ha ===================== Total DFT-D energy = -18979.0164115Ha Total Energy Binding E Time Iter Ef -18979.016412Ha -20.8340015Ha 241.6m 14 Df binding energy extrapolated to T=0K -20.8340015 Ha -566.92227 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 259 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.859354 11.156763 9.345981 2 S 7.613845 11.707217 11.365281 3 Au 8.388262 9.871275 4.632302 4 S 7.105633 10.219078 2.595426 5 Au 9.532205 12.844723 7.010775 6 Au 11.562236 14.086866 8.543651 7 Au 7.235153 13.386879 5.457757 8 Au 7.755020 8.179954 6.982957 9 Au 5.666543 9.324275 8.498703 10 Au 8.470595 5.909665 5.466988 11 Au 12.334504 11.909324 7.017268 12 Au 14.473988 10.755075 8.308324 13 Au 11.627597 14.231291 5.720570 14 Au 14.303617 10.740897 5.475527 15 Au 7.169266 11.077059 6.980313 16 S 4.374530 8.411439 10.304728 17 S 15.722148 10.284179 3.586283 18 Au 12.718374 8.963228 7.004457 19 Au 11.572181 10.355567 9.362542 20 S 12.661993 11.142109 11.390659 21 Au 10.707230 11.484430 4.644384 22 S 11.709798 12.408396 2.623330 23 Au 12.776874 6.586183 8.519392 24 S 11.225227 16.381889 4.654448 25 S 11.373547 15.507945 10.470564 26 Au 10.490389 7.007348 7.005170 27 S 14.062550 5.994670 10.471544 28 Au 12.857312 6.459554 5.698267 29 S 14.927931 5.784326 4.619068 30 S 16.441741 9.889463 9.427812 31 Au 8.384800 5.752135 8.291321 32 S 6.646828 4.422143 9.352339 33 S 7.373943 4.911107 3.570197 34 S 6.945827 14.819078 3.550065 35 Au 9.514578 8.406318 9.349591 36 S 9.647645 7.097176 11.402217 37 Au 10.944293 8.653752 4.636771 38 S 11.260529 7.344204 2.610253 39 Au 7.095937 13.497010 8.287525 40 Au 5.527328 9.299728 5.668588 41 S 3.883865 7.866442 4.604942 42 S 6.815846 15.638285 9.404727 43 Au 5.520484 6.426759 9.804403 44 Au 5.647305 6.400162 4.124301 45 Au 9.110110 15.575281 9.882953 46 Au 9.088543 15.577465 4.124446 47 Au 15.233692 7.948811 9.921320 48 Au 15.326080 8.042739 4.145614 49 Au 10.994170 5.297537 3.744905 50 S 10.828798 3.131064 4.665687 51 Au 11.047172 3.429943 6.982503 52 Au 10.522380 5.237046 10.251938 53 S 11.370871 3.255160 9.298847 54 Au 13.597620 13.230737 3.772733 55 S 15.540071 14.180761 4.725278 56 Au 15.177742 14.222531 7.046464 57 Au 13.857263 12.842556 10.283582 58 S 15.177937 14.570649 9.369983 59 Au 5.460504 11.485705 3.711523 60 S 3.681470 12.724519 4.644002 61 Au 3.773057 12.364596 6.963182 62 Au 5.559475 11.899555 10.220818 63 S 3.411974 12.179587 9.275358 64 Au 10.009174 9.987395 6.992795 65 C 3.394708 8.479540 2.937247 66 C 6.835454 3.256080 4.164796 67 C 2.679754 8.223902 9.616394 68 C 7.161568 3.834977 11.021415 69 C 2.874904 13.877928 9.724857 70 C 2.151601 11.822513 4.173935 71 C 8.077392 11.462712 1.658435 72 C 7.470987 10.120905 12.274208 73 C 6.061449 15.461175 11.073890 74 C 12.118105 17.110260 9.967689 75 C 12.052386 16.513056 3.014018 76 C 5.761597 16.113763 4.098782 77 C 12.350263 10.947206 1.714555 78 C 15.486226 15.960922 4.282436 79 C 16.914141 14.188461 9.833378 80 C 11.354579 12.028074 12.327612 81 C 16.721099 10.644750 11.083179 82 C 15.123286 4.577143 9.972924 83 C 14.614737 5.067694 2.951219 84 C 17.419708 10.695249 4.161699 85 C 9.692068 7.550580 1.679921 86 C 12.398238 2.277064 4.233880 87 C 10.179771 1.935774 9.770697 88 C 11.086514 7.792841 12.301168 89 H 3.187921 7.608954 2.303524 90 H 4.181093 9.095882 2.488412 91 H 2.480262 9.072389 3.057237 92 H 6.408334 3.310569 5.172182 93 H 7.720629 2.607240 4.164833 94 H 6.086329 2.873795 3.459178 95 H 2.117185 7.561770 10.287005 96 H 2.695358 7.808285 8.602661 97 H 2.226066 9.222536 9.608719 98 H 7.610318 2.841977 10.898413 99 H 6.265072 3.759889 11.649853 100 H 7.889095 4.514893 11.477056 101 H 2.794438 13.932088 10.817630 102 H 1.890556 14.042622 9.269476 103 H 3.585853 14.621828 9.353080 104 H 2.154122 10.810512 4.591007 105 H 2.097594 11.789298 3.078514 106 H 1.300528 12.389699 4.572103 107 H 7.463970 11.807038 0.816195 108 H 8.981459 10.965574 1.284230 109 H 8.366167 12.312850 2.285420 110 H 8.455323 9.892796 12.703994 111 H 7.162150 9.301006 11.617078 112 H 6.736627 10.257008 13.078534 113 H 6.294288 14.488596 11.520534 114 H 4.975978 15.568516 10.963144 115 H 6.446787 16.269995 11.707115 116 H 11.837012 17.380147 8.943802 117 H 13.206653 16.989041 10.037572 118 H 11.775160 17.880005 10.671569 119 H 11.385210 17.049569 2.329004 120 H 12.294511 15.523427 2.610939 121 H 12.972173 17.092520 3.158492 122 H 4.762607 15.661579 4.069327 123 H 5.825259 16.944901 3.384886 124 H 5.985916 16.467284 5.111089 125 H 13.080293 11.293045 0.970388 126 H 11.499863 10.470225 1.207860 127 H 12.821347 10.225818 2.389898 128 H 15.502247 16.039909 3.187870 129 H 16.381124 16.435081 4.704840 130 H 14.587088 16.432085 4.690319 131 H 17.541805 15.014838 9.475674 132 H 17.242167 13.246796 9.381802 133 H 16.966950 14.129290 10.927518 134 H 10.699554 11.273562 12.781291 135 H 10.763257 12.683916 11.681798 136 H 11.843414 12.615882 13.113535 137 H 17.332684 11.542150 10.937116 138 H 17.273334 9.918644 11.692365 139 H 15.778285 10.910100 11.573523 140 H 15.586165 4.743971 8.994769 141 H 14.477736 3.690703 9.938108 142 H 15.896643 4.450859 10.740764 143 H 14.412368 3.998539 3.079925 144 H 15.522351 5.205759 2.350781 145 H 13.761104 5.548670 2.462328 146 H 17.510738 11.788386 4.125739 147 H 18.129914 10.233212 3.463774 148 H 17.599105 10.336169 5.180830 149 H 9.685344 6.826057 0.856251 150 H 9.678318 8.570586 1.277229 151 H 8.818767 7.399140 2.321283 152 H 12.486671 2.254884 3.140317 153 H 12.334985 1.252378 4.622122 154 H 13.256241 2.789205 4.679993 155 H 10.132177 1.897122 10.865644 156 H 10.562845 0.984614 9.379209 157 H 9.191285 2.140667 9.348779 158 H 11.930816 7.976861 11.630115 159 H 11.379437 7.082789 13.084675 160 H 10.768339 8.740017 12.755532 ---------------------------------------------------------------------- Energy is -20.834001500 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.306 4.544 Dihedral: 7 39 9 40 -5.889 -5.496 Dihedral: 40 9 31 10 5.858 5.258 Dihedral: 10 31 23 28 -5.640 -5.341 Dihedral: 28 23 12 14 5.560 4.829 Dihedral: 14 12 6 13 -5.706 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658994 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 259 -18979.0164115 -0.0000500 0.000885 0.028338 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623139Ha -20.4407288Ha 1.44E-02 241.7m 1 Ef -18978.616554Ha -20.4341435Ha 1.12E-02 241.8m 2 Ef -18978.624171Ha -20.4417606Ha 2.49E-03 241.8m 3 Ef -18978.623457Ha -20.4410471Ha 1.22E-03 241.9m 4 Ef -18978.623346Ha -20.4409358Ha 8.29E-04 241.9m 5 Ef -18978.623307Ha -20.4408972Ha 5.64E-04 242.0m 6 Ef -18978.623306Ha -20.4408956Ha 9.03E-05 242.0m 7 Ef -18978.623326Ha -20.4409159Ha 3.77E-05 242.1m 8 Ef -18978.623330Ha -20.4409197Ha 1.84E-05 242.1m 9 Ef -18978.623331Ha -20.4409211Ha 1.04E-05 242.2m 10 Ef -18978.623332Ha -20.4409222Ha 5.19E-06 242.2m 11 Ef -18978.623333Ha -20.4409231Ha 2.37E-06 242.3m 12 Ef -18978.623334Ha -20.4409237Ha 1.01E-06 242.3m 13 Ef -18978.623334Ha -20.4409238Ha 6.02E-07 242.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16924Ha -4.605eV Energy of Lowest Unoccupied Molecular Orbital: -0.11505Ha -3.131eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.739496 21.080089 17.660957 0.000504 -0.000388 -0.000133 df S 14.386660 22.121702 21.478276 0.000172 -0.000154 0.000369 df Au 15.852314 18.658692 8.754459 0.000511 0.000415 -0.000132 df S 13.430986 19.315748 4.902947 -0.000327 -0.000422 -0.000115 df Au 18.011046 24.273409 13.248757 -0.000360 -0.000146 0.000000 df Au 21.850818 26.622005 16.145663 0.000448 0.003910 0.000450 df Au 13.672895 25.295604 10.314292 -0.001425 0.002558 -0.000151 df Au 14.653521 15.454186 13.194374 0.000047 0.000395 -0.000308 df Au 10.706099 17.618260 16.059901 -0.002776 -0.000856 0.000384 df Au 16.008615 11.165501 10.331348 -0.001668 -0.002556 -0.000087 df Au 23.309441 22.506059 13.260983 -0.000092 0.000105 -0.000526 df Au 27.356007 20.326516 15.700373 -0.002660 -0.000044 0.000077 df Au 21.970482 26.891469 10.808923 -0.001103 -0.003515 -0.000038 df Au 27.029755 20.298693 10.346812 0.003025 0.000558 -0.000451 df Au 13.546734 20.932586 13.192732 -0.000128 0.000024 -0.000032 df S 8.254632 15.896008 19.466050 -0.000256 0.000219 -0.000284 df S 29.721744 19.440667 6.783501 0.000268 0.000218 -0.000218 df Au 24.036795 16.939640 13.233567 0.000098 -0.000467 -0.000193 df Au 21.870053 19.570934 17.692591 -0.000117 -0.000555 0.000346 df S 23.925190 21.058968 21.525400 0.000206 0.000060 -0.000323 df Au 20.231879 21.706148 8.775090 -0.000293 0.000386 0.000049 df S 22.127673 23.443110 4.953298 -0.000647 0.000382 -0.000284 df Au 24.147395 12.447843 16.095635 0.002200 -0.001513 -0.000351 df S 21.208549 30.954680 8.796184 0.000286 0.000231 -0.000220 df S 21.503725 29.313377 19.781564 -0.000238 -0.000132 -0.000271 df Au 19.825479 13.241067 13.238028 0.000194 0.000346 0.000247 df S 26.578337 11.311249 19.780393 -0.000236 -0.000130 0.000087 df Au 24.297685 12.210791 10.766386 -0.002406 0.002039 -0.000071 df S 28.211176 10.938021 8.728521 0.000739 0.000499 0.000376 df S 31.067016 18.681765 17.819929 -0.000265 0.000186 0.000583 df Au 15.845458 10.868039 15.668183 0.001365 0.002515 0.000117 df S 12.557169 8.358042 17.676581 -0.000284 -0.000431 0.000264 df S 13.935287 9.268053 6.753815 -0.000040 -0.000421 -0.000058 df S 13.114802 28.010612 6.717340 -0.000514 0.000171 -0.000237 df Au 17.978892 15.883526 17.665838 0.000063 0.000103 0.000078 df S 18.233076 13.412440 21.545512 0.000334 -0.000158 0.000306 df Au 20.680134 16.352959 8.761613 -0.000272 0.000003 -0.000398 df S 21.276633 13.879094 4.933329 0.000202 -0.000306 0.000002 df Au 13.409856 25.506696 15.662509 0.001633 -0.002632 -0.000008 df Au 10.445514 17.574283 10.708150 0.003000 0.000778 -0.000299 df S 7.344028 14.863006 8.700044 0.000100 0.000167 0.000018 df S 12.888261 29.553229 17.776694 -0.000466 -0.000104 0.000182 df Au 10.419806 12.145137 18.527251 -0.000098 0.000097 0.000265 df Au 10.675516 12.086656 7.796918 -0.000049 0.000169 0.000062 df Au 17.223202 29.438790 18.680912 0.000387 -0.000099 0.000129 df Au 17.167790 29.442536 7.796552 0.000169 -0.000109 -0.000164 df Au 28.788263 15.009055 18.745623 -0.000196 0.000469 -0.000298 df Au 28.969970 15.203477 7.837157 -0.000261 -0.000770 0.000025 df Au 20.774799 10.010989 7.076966 -0.000439 0.000249 0.000070 df S 20.464022 5.918407 8.816354 -0.000416 0.000661 -0.000144 df Au 20.877913 6.480505 13.194488 0.000174 0.000062 -0.000121 df Au 19.885101 9.898344 19.371606 -0.000005 0.000182 -0.000287 df S 21.488217 6.152317 17.572807 0.000245 0.000656 -0.000076 df Au 25.694737 25.000713 7.124662 0.000016 -0.000159 -0.000204 df S 29.362786 26.803741 8.926139 0.000342 0.000836 0.000032 df Au 28.682776 26.875584 13.311918 -0.000045 -0.000181 -0.000146 df Au 26.187058 24.270296 19.432928 0.000043 0.000079 0.000257 df S 28.687728 27.530291 17.704662 0.000045 -0.000499 0.000466 df Au 10.320520 21.705547 7.010754 0.000173 0.000082 -0.000290 df S 6.954931 24.038248 8.775213 -0.000068 -0.000215 0.000302 df Au 7.129409 23.364856 13.158530 -0.000181 -0.000016 0.000200 df Au 10.504321 22.486470 19.315709 -0.000059 -0.000221 0.000047 df S 6.449605 23.022646 17.526574 -0.000033 0.000282 -0.000227 df Au 18.912123 18.873222 13.215067 -0.000231 0.000040 0.000218 df C 6.425826 16.017707 5.548517 0.000320 -0.000180 0.000077 df C 12.916282 6.147098 7.889815 0.000250 0.000191 -0.000136 df C 5.057070 15.544825 18.155350 0.000239 0.000055 0.000015 df C 13.530472 7.256046 20.831252 0.000192 -0.000104 0.000196 df C 5.437782 26.232784 18.374623 0.000096 0.000398 -0.000004 df C 4.064263 22.332383 7.888053 0.000001 -0.000311 0.000084 df C 15.268381 21.665714 3.132605 -0.000119 -0.000404 0.000232 df C 14.116472 19.123154 23.194317 0.000053 0.000760 -0.000306 df C 11.461132 29.214351 20.928778 0.000047 -0.000213 -0.000269 df C 22.906844 32.340536 18.819369 -0.000120 -0.000425 0.000195 df C 22.769917 31.195656 5.697047 0.000044 -0.000402 0.000186 df C 10.878912 30.453142 7.766959 -0.000106 -0.000201 0.000152 df C 23.342736 20.678400 3.241417 -0.000191 0.000171 0.000338 df C 29.253257 30.167368 8.092035 -0.000362 -0.000342 0.000089 df C 31.966435 26.804543 18.579105 -0.000039 -0.000276 -0.000143 df C 21.455201 22.732900 23.295306 -0.000112 -0.000057 0.000238 df C 31.587488 20.107126 20.948222 0.000038 0.000168 0.000217 df C 28.582888 8.637333 18.826856 0.000244 -0.000072 0.000352 df C 27.617805 9.589067 5.573800 -0.000144 -0.000350 -0.000709 df C 32.926838 20.215283 7.879759 -0.000005 0.000049 0.000061 df C 18.312665 14.269816 3.175555 0.000477 -0.000143 0.000216 df C 23.434579 4.306249 8.003778 0.000920 0.000049 -0.000304 df C 19.231051 3.661166 18.463445 -0.001186 -0.000550 0.000584 df C 20.952880 14.727412 23.243782 -0.000621 -0.000199 -0.000212 df H 6.027201 14.372565 4.351891 0.000144 -0.000183 -0.000071 df H 7.915320 17.176739 4.697348 -0.000036 0.000219 -0.000057 df H 4.700871 17.144504 5.771360 -0.000015 -0.000039 -0.000036 df H 12.118538 6.257077 9.795779 -0.000167 -0.000144 -0.000210 df H 14.585874 4.918461 7.888140 -0.000265 0.000108 -0.000025 df H 11.494930 5.425010 6.564168 0.000104 0.000116 -0.000008 df H 3.990001 14.293038 19.417064 0.000074 0.000126 0.000036 df H 5.091234 14.762713 16.239415 -0.000430 -0.000147 0.000020 df H 4.201152 17.431582 18.141285 0.000165 -0.000313 0.000314 df H 14.396004 5.388472 20.599400 -0.000054 0.000217 -0.000005 df H 11.835098 7.097682 22.014377 -0.000036 0.000119 0.000199 df H 14.890063 8.552955 21.695923 -0.000013 -0.000261 -0.000263 df H 5.283413 26.336658 20.440635 -0.000189 0.000085 0.000324 df H 3.578344 26.546198 17.511292 -0.000054 -0.000207 -0.000199 df H 6.784806 27.637607 17.674100 0.000006 -0.000345 -0.000038 df H 4.070081 20.420955 8.679211 0.000170 -0.000113 0.000164 df H 3.964106 22.266635 5.817559 -0.000125 0.000144 -0.000376 df H 2.454717 23.405067 8.637638 -0.000019 0.000262 0.000199 df H 14.110511 22.310773 1.537258 -0.000264 -0.000082 -0.000188 df H 16.980584 20.727660 2.431518 0.000458 -0.000255 -0.000155 df H 15.807507 23.274595 4.317966 -0.000033 0.000394 0.000093 df H 15.976214 18.692337 24.006649 0.000326 -0.000179 0.000297 df H 13.534074 17.575635 21.950155 -0.000090 -0.000239 -0.000176 df H 12.728292 19.378223 24.713644 -0.000102 0.000181 0.000058 df H 11.911437 27.381356 21.777771 -0.000179 -0.000043 0.000007 df H 9.408577 29.403877 20.718366 0.000171 0.000309 -0.000095 df H 12.180471 30.749855 22.122071 0.000546 -0.000189 0.000114 df H 22.377842 32.842595 16.882202 0.000171 0.000108 -0.000081 df H 24.964000 32.115996 18.955097 -0.000022 -0.000170 0.000303 df H 22.256987 33.801655 20.140953 -0.000153 0.000403 0.000267 df H 21.514902 32.218644 4.403954 -0.000130 -0.000149 -0.000053 df H 23.216679 29.323597 4.932794 0.000212 -0.000086 0.000175 df H 24.513665 32.282418 5.967227 -0.000246 0.000105 0.000172 df H 8.990811 29.600017 7.708972 0.000193 -0.000122 -0.000393 df H 10.998011 32.029512 6.424845 0.000399 -0.000258 -0.000149 df H 11.302507 31.113802 9.682214 -0.000175 0.000594 0.000220 df H 24.718911 21.334234 1.833184 0.000691 0.000068 -0.000185 df H 21.734477 19.775224 2.288648 -0.000394 -0.000210 -0.000482 df H 24.237005 19.319405 4.519352 0.000271 0.000011 -0.000030 df H 29.285278 30.319854 6.023040 -0.000022 0.000139 -0.000581 df H 30.941929 31.065828 8.894397 0.000243 -0.000039 0.000134 df H 27.549657 31.052293 8.860576 -0.000015 -0.000320 0.000100 df H 33.157260 28.364093 17.906046 0.000299 0.000166 0.000060 df H 32.585802 25.025363 17.725238 0.000084 0.000278 -0.000037 df H 32.065158 26.689671 20.646574 -0.000129 -0.000191 -0.000012 df H 20.216995 21.306920 24.152248 -0.000163 0.000094 0.000300 df H 20.336361 23.973041 22.076174 -0.000038 0.000065 0.000414 df H 22.380379 23.842618 24.780789 0.000133 -0.000224 -0.000193 df H 32.731635 21.811127 20.675180 -0.000023 -0.000229 -0.000092 df H 32.639857 18.740813 22.098374 -0.000235 0.000015 -0.000126 df H 29.804434 20.596327 21.877092 0.000376 -0.000054 0.000314 df H 29.455715 8.955268 16.977590 0.000279 -0.000198 0.000026 df H 27.362326 6.962532 18.758709 0.000046 0.000070 0.000070 df H 30.046492 8.395950 20.275546 0.000084 -0.000140 0.000162 df H 27.221744 7.570772 5.815009 -0.000183 -0.000092 0.000194 df H 29.339470 9.839833 4.445696 -0.000039 0.000382 0.000022 df H 26.013039 10.509383 4.645958 -0.000137 -0.000095 0.000088 df H 33.099104 22.280532 7.813329 -0.000160 -0.000096 -0.000123 df H 34.272524 19.342966 6.564489 -0.000068 -0.000122 -0.000432 df H 33.259574 19.535674 9.805827 0.000202 0.000112 0.000128 df H 18.299639 12.899421 1.619689 -0.000076 0.000007 -0.000317 df H 18.285561 16.197251 2.413098 -0.000070 0.000064 -0.000036 df H 16.662661 13.984745 4.388823 -0.000025 -0.000073 -0.000026 df H 23.601826 4.263415 5.938046 0.000190 0.000111 0.000115 df H 23.317307 2.371162 8.740524 0.000204 -0.000130 0.000085 df H 25.050636 5.279963 8.848054 -0.000638 -0.000316 0.000111 df H 19.144524 3.586747 20.532903 -0.000023 0.000166 0.000019 df H 19.950240 1.863882 17.717322 0.000118 -0.000083 -0.000122 df H 17.363599 4.055571 17.667832 0.000571 0.000174 -0.000129 df H 22.547793 15.072399 21.974512 -0.000085 -0.000161 0.000042 df H 21.505157 13.384907 24.723952 0.000058 -0.000096 -0.000139 df H 20.354080 16.519025 24.100806 0.000075 0.000440 0.000286 df binding energy -20.8340692Ha -566.92411eV -13073.837kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.1134010Ha Electrostatic = 0.0252323Ha Exchange-correlation = 7.3413226Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3931453Ha ===================== Total DFT-D energy = -18979.0164792Ha Total Energy Binding E Time Iter Ef -18979.016479Ha -20.8340692Ha 242.6m 15 Df binding energy extrapolated to T=0K -20.8340692 Ha -566.92411 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 260 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.858160 11.155103 9.345776 2 S 7.613093 11.706301 11.365814 3 Au 8.388683 9.873754 4.632660 4 S 7.107372 10.221453 2.594528 5 Au 9.531035 12.844935 7.010940 6 Au 11.562955 14.087759 8.543917 7 Au 7.235385 13.385857 5.458088 8 Au 7.754310 8.178003 6.982162 9 Au 5.665424 9.323182 8.498533 10 Au 8.471394 5.908529 5.467114 11 Au 12.334825 11.909694 7.017410 12 Au 14.476176 10.756329 8.308279 13 Au 11.626278 14.230352 5.719835 14 Au 14.303530 10.741606 5.475297 15 Au 7.168623 11.077048 6.981293 16 S 4.368163 8.411805 10.300990 17 S 15.728070 10.287558 3.589674 18 Au 12.719724 8.964072 7.002902 19 Au 11.573134 10.356492 9.362516 20 S 12.660665 11.143926 11.390751 21 Au 10.706249 11.486399 4.643578 22 S 11.709460 12.405559 2.621172 23 Au 12.778251 6.587115 8.517443 24 S 11.223081 16.380511 4.654740 25 S 11.379281 15.511971 10.467953 26 Au 10.491192 7.006871 7.005263 27 S 14.064650 5.985655 10.467333 28 Au 12.857781 6.461672 5.697326 29 S 14.928711 5.788151 4.618935 30 S 16.439957 9.885964 9.429901 31 Au 8.385056 5.751119 8.291245 32 S 6.644968 4.422885 9.354044 33 S 7.374236 4.904443 3.573965 34 S 6.940054 14.822578 3.554663 35 Au 9.514020 8.405200 9.348359 36 S 9.648528 7.097558 11.401394 37 Au 10.943456 8.653613 4.636446 38 S 11.259110 7.344500 2.610605 39 Au 7.096190 13.497562 8.288243 40 Au 5.527528 9.299910 5.666509 41 S 3.886292 7.865164 4.603865 42 S 6.820174 15.638895 9.407021 43 Au 5.513924 6.426930 9.804199 44 Au 5.649240 6.395983 4.125951 45 Au 9.114126 15.578337 9.885513 46 Au 9.084803 15.580319 4.125758 47 Au 15.234093 7.942450 9.919757 48 Au 15.330248 8.045333 4.147245 49 Au 10.993550 5.297587 3.744969 50 S 10.829094 3.131886 4.665413 51 Au 11.048116 3.429336 6.982222 52 Au 10.522742 5.237978 10.251012 53 S 11.371075 3.255666 9.299129 54 Au 13.597069 13.229808 3.770209 55 S 15.538117 14.183929 4.723509 56 Au 15.178272 14.221946 7.044363 57 Au 13.857594 12.843287 10.283463 58 S 15.180892 14.568402 9.368904 59 Au 5.461384 11.486081 3.709931 60 S 3.680391 12.720493 4.643643 61 Au 3.772721 12.364149 6.963194 62 Au 5.558648 11.899328 10.221433 63 S 3.412984 12.183060 9.274664 64 Au 10.007865 9.987279 6.993112 65 C 3.400401 8.476206 2.936149 66 C 6.835002 3.252904 4.175111 67 C 2.676086 8.225967 9.607397 68 C 7.160017 3.839734 11.023424 69 C 2.877550 13.881791 9.723432 70 C 2.150716 11.817788 4.174178 71 C 8.079680 11.465002 1.657703 72 C 7.470115 10.119537 12.273904 73 C 6.064970 15.459569 11.075033 74 C 12.121780 17.113875 9.958781 75 C 12.049321 16.508030 3.014747 76 C 5.756872 16.115109 4.110098 77 C 12.352444 10.942538 1.715284 78 C 15.480157 15.963884 4.282121 79 C 16.915909 14.184353 9.831639 80 C 11.353603 12.029733 12.327345 81 C 16.715379 10.640233 11.085322 82 C 15.125413 4.570680 9.962743 83 C 14.614713 5.074316 2.949528 84 C 17.424133 10.697467 4.169789 85 C 9.690645 7.551262 1.680431 86 C 12.401045 2.278769 4.235417 87 C 10.176634 1.937406 9.770434 88 C 11.087786 7.793411 12.300080 89 H 3.189457 7.605634 2.302922 90 H 4.188607 9.089539 2.485730 91 H 2.487594 9.072481 3.054072 92 H 6.412854 3.311103 5.183703 93 H 7.718512 2.602738 4.174224 94 H 6.082855 2.870791 3.473608 95 H 2.111418 7.563550 10.275068 96 H 2.694165 7.812091 8.593528 97 H 2.223154 9.224396 9.599955 98 H 7.618037 2.851457 10.900733 99 H 6.262864 3.755932 11.649507 100 H 7.879482 4.526029 11.480988 101 H 2.795862 13.936759 10.816718 102 H 1.893578 14.047643 9.266577 103 H 3.590365 14.625192 9.352731 104 H 2.153794 10.806304 4.592841 105 H 2.097714 11.782996 3.078520 106 H 1.298980 12.385428 4.570841 107 H 7.466961 11.806352 0.813482 108 H 8.985738 10.968605 1.286704 109 H 8.364972 12.316385 2.284969 110 H 8.454248 9.891559 12.703771 111 H 7.161923 9.300625 11.615522 112 H 6.735522 10.254514 13.077897 113 H 6.303261 14.489589 11.524300 114 H 4.978805 15.559862 10.963687 115 H 6.445628 16.272123 11.706496 116 H 11.841844 17.379553 8.933676 117 H 13.210380 16.995053 10.030605 118 H 11.777891 17.887065 10.658134 119 H 11.385196 17.049372 2.330472 120 H 12.285737 15.517379 2.610322 121 H 12.972073 17.083120 3.157721 122 H 4.757732 15.663654 4.079412 123 H 5.819897 16.949288 3.399881 124 H 5.981029 16.464715 5.123607 125 H 13.080685 11.289590 0.970079 126 H 11.501390 10.464598 1.211100 127 H 12.825671 10.223389 2.391538 128 H 15.497102 16.044576 3.187255 129 H 16.373764 16.439328 4.706712 130 H 14.578650 16.432166 4.688815 131 H 17.546066 15.009632 9.475471 132 H 17.243664 13.242852 9.379792 133 H 16.968151 14.123566 10.925697 134 H 10.698373 11.275136 12.780819 135 H 10.761539 12.685987 11.682208 136 H 11.843186 12.616970 13.113429 137 H 17.320835 11.541951 10.940834 138 H 17.272268 9.917211 11.693956 139 H 15.771827 10.899107 11.576858 140 H 15.587293 4.738924 8.984154 141 H 14.479519 3.684414 9.926681 142 H 15.899919 4.442945 10.729357 143 H 14.405126 4.006280 3.077170 144 H 15.525779 5.207015 2.352561 145 H 13.765507 5.561326 2.458535 146 H 17.515291 11.790350 4.134636 147 H 18.136238 10.235857 3.473778 148 H 17.600208 10.337833 5.189020 149 H 9.683752 6.826080 0.857102 150 H 9.676302 8.571216 1.276957 151 H 8.817500 7.400408 2.322465 152 H 12.489548 2.256102 3.142278 153 H 12.338987 1.254765 4.625286 154 H 13.256225 2.794036 4.682189 155 H 10.130846 1.898025 10.865544 156 H 10.557213 0.986324 9.375603 157 H 9.188421 2.146116 9.349414 158 H 11.931778 7.975970 11.628411 159 H 11.380039 7.082988 13.083352 160 H 10.770915 8.741492 12.753597 ---------------------------------------------------------------------- Energy is -20.834069164 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.305 4.544 Dihedral: 7 39 9 40 -5.880 -5.496 Dihedral: 40 9 31 10 5.827 5.258 Dihedral: 10 31 23 28 -5.610 -5.341 Dihedral: 28 23 12 14 5.573 4.829 Dihedral: 14 12 6 13 -5.690 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658994 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 260 -18979.0164792 -0.0000677 0.001186 0.046934 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623013Ha -20.4406028Ha 1.44E-02 242.7m 1 Ef -18978.616668Ha -20.4342576Ha 1.13E-02 242.7m 2 Ef -18978.624298Ha -20.4418875Ha 2.49E-03 242.8m 3 Ef -18978.623590Ha -20.4411804Ha 1.23E-03 242.8m 4 Ef -18978.623477Ha -20.4410674Ha 8.33E-04 242.9m 5 Ef -18978.623437Ha -20.4410273Ha 5.60E-04 242.9m 6 Ef -18978.623435Ha -20.4410253Ha 9.03E-05 243.0m 7 Ef -18978.623455Ha -20.4410453Ha 3.78E-05 243.0m 8 Ef -18978.623459Ha -20.4410491Ha 1.85E-05 243.1m 9 Ef -18978.623460Ha -20.4410504Ha 1.04E-05 243.1m 10 Ef -18978.623462Ha -20.4410515Ha 5.56E-06 243.2m 11 Ef -18978.623462Ha -20.4410524Ha 2.46E-06 243.2m 12 Ef -18978.623463Ha -20.4410529Ha 1.05E-06 243.3m 13 Ef -18978.623463Ha -20.4410531Ha 6.23E-07 243.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16922Ha -4.605eV Energy of Lowest Unoccupied Molecular Orbital: -0.11501Ha -3.130eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.736526 21.077114 17.660985 0.000349 -0.000378 -0.000169 df S 14.385747 22.120208 21.479029 0.000242 -0.000091 0.000267 df Au 15.853298 18.663890 8.755425 0.000575 0.000492 -0.000118 df S 13.435695 19.319436 4.901281 -0.000336 -0.000271 -0.000056 df Au 18.009053 24.273224 13.249251 -0.000569 -0.000141 -0.000069 df Au 21.852365 26.622451 16.146305 0.000497 0.004014 0.000576 df Au 13.673607 25.292430 10.314216 -0.001288 0.002493 -0.000172 df Au 14.652161 15.450577 13.192754 0.000150 0.000174 -0.000323 df Au 10.703285 17.616266 16.059036 -0.002889 -0.000917 0.000555 df Au 16.010393 11.164367 10.332264 -0.001748 -0.002538 -0.000116 df Au 23.310047 22.506573 13.261611 -0.000017 0.000103 -0.000454 df Au 27.359317 20.328992 15.701853 -0.002504 0.000116 0.000147 df Au 21.967305 26.889637 10.806666 -0.001134 -0.003422 -0.000174 df Au 27.028981 20.300246 10.346697 0.002925 0.000463 -0.000425 df Au 13.546026 20.932101 13.194639 0.000045 0.000197 0.000008 df S 8.236096 15.898878 19.456113 -0.000248 0.000120 -0.000313 df S 29.736521 19.449138 6.793435 0.000235 0.000260 -0.000111 df Au 24.039503 16.941643 13.229972 0.000258 -0.000529 -0.000359 df Au 21.872448 19.574064 17.691888 0.000197 -0.000392 0.000449 df S 23.923220 21.061419 21.525881 -0.000054 0.000079 -0.000174 df Au 20.230830 21.710101 8.772024 -0.000351 0.000544 -0.000191 df S 22.127872 23.436143 4.947649 -0.000846 0.000418 -0.000231 df Au 24.151303 12.449961 16.091695 0.002197 -0.001445 -0.000431 df S 21.200636 30.950740 8.796213 0.000219 0.000148 -0.000234 df S 21.518266 29.324553 19.775450 -0.000206 -0.000558 -0.000148 df Au 19.826889 13.239285 13.237688 0.000211 0.000292 0.000237 df S 26.583990 11.286945 19.769573 -0.000249 -0.000354 0.000204 df Au 24.299011 12.214688 10.762964 -0.002321 0.002071 -0.000047 df S 28.211723 10.946418 8.725599 0.000721 0.000514 0.000364 df S 31.061445 18.672135 17.826175 -0.000145 0.000306 0.000682 df Au 15.845009 10.866322 15.669461 0.001462 0.002492 0.000116 df S 12.551586 8.363774 17.682300 -0.000150 -0.000758 0.000474 df S 13.936231 9.249657 6.764738 -0.000033 -0.000418 0.000033 df S 13.099052 28.020020 6.729286 -0.000480 -0.000038 -0.000233 df Au 17.978392 15.881277 17.662893 -0.000064 -0.000103 0.000107 df S 18.234220 13.415895 21.543742 0.000290 -0.000257 0.000067 df Au 20.678880 16.352698 8.761241 -0.000206 -0.000155 -0.000550 df S 21.273396 13.880950 4.933978 0.000120 -0.000259 0.000108 df Au 13.409888 25.507047 15.664457 0.001597 -0.002692 -0.000015 df Au 10.445609 17.573943 10.702828 0.002739 0.000719 -0.000589 df S 7.350407 14.859089 8.694603 -0.000089 0.000473 -0.000208 df S 12.900212 29.553898 17.781619 -0.000233 0.000071 0.000248 df Au 10.403043 12.148749 18.526428 -0.000342 0.000366 0.000423 df Au 10.681171 12.075523 7.800715 0.000141 0.000007 -0.000009 df Au 17.233802 29.446253 18.683942 0.000111 -0.000038 0.000157 df Au 17.156291 29.448163 7.801088 0.000346 -0.000015 -0.000222 df Au 28.788280 14.991334 18.742102 -0.000265 0.000332 -0.000292 df Au 28.980789 15.211268 7.841611 -0.000247 -0.000827 -0.000025 df Au 20.774649 10.010954 7.075858 -0.000437 0.000088 0.000113 df S 20.466940 5.919285 8.814097 -0.000597 0.000911 -0.000209 df Au 20.878640 6.481144 13.192476 0.000228 -0.000020 -0.000235 df Au 19.884496 9.902190 19.370171 -0.000101 0.000296 -0.000238 df S 21.486363 6.154866 17.572240 0.000362 0.000686 0.000036 df Au 25.692313 25.000547 7.118291 0.000004 -0.000226 -0.000347 df S 29.356618 26.812099 8.921249 0.000371 0.000831 0.000237 df Au 28.683455 26.874864 13.307082 -0.000022 -0.000207 -0.000340 df Au 26.188570 24.270869 19.432388 0.000050 0.000148 0.000233 df S 28.695685 27.524454 17.701668 0.000216 -0.000602 0.000625 df Au 10.321335 21.703901 7.007007 0.000207 0.000090 -0.000296 df S 6.951521 24.027220 8.772905 0.000021 -0.000406 0.000228 df Au 7.129095 23.362756 13.157474 -0.000207 -0.000019 0.000341 df Au 10.503088 22.487876 19.317368 -0.000174 -0.000250 0.000068 df S 6.452039 23.031039 17.525059 0.000081 0.000397 -0.000345 df Au 18.909955 18.873269 13.215077 -0.000436 0.000051 0.000242 df C 6.442362 16.007214 5.541029 0.000586 -0.000394 0.000778 df C 12.914185 6.137744 7.922469 0.000216 0.000051 -0.000118 df C 5.045782 15.551206 18.128080 0.000069 0.000041 -0.000128 df C 13.524265 7.272838 20.838902 -0.000001 -0.000047 0.000013 df C 5.444774 26.242631 18.369197 0.000138 -0.000165 -0.000145 df C 4.062270 22.317529 7.889276 -0.000008 -0.000153 0.000132 df C 15.272194 21.669483 3.129755 -0.000011 -0.000272 0.000118 df C 14.113368 19.120794 23.195159 -0.000004 0.000313 -0.000029 df C 11.475710 29.210846 20.934186 0.000127 -0.000157 -0.000455 df C 22.917611 32.348944 18.793194 -0.000097 -0.000374 0.000171 df C 22.756474 31.182848 5.695016 -0.000111 -0.000481 0.000591 df C 10.866893 30.457519 7.801049 -0.000059 -0.000256 0.000208 df C 23.349685 20.668421 3.242273 0.000045 -0.000290 -0.000100 df C 29.237511 30.177216 8.092427 -0.000208 -0.000335 0.000061 df C 31.971673 26.790401 18.573244 -0.000342 -0.000027 -0.000227 df C 21.456012 22.735179 23.296698 0.000102 -0.000158 0.000059 df C 31.571258 20.091560 20.957403 -0.000087 -0.000084 -0.000279 df C 28.588309 8.620320 18.797123 0.000180 0.000099 0.000349 df C 27.617863 9.608662 5.567077 -0.000004 -0.000128 -0.000161 df C 32.936690 20.223022 7.904408 0.000103 0.000044 0.000078 df C 18.309893 14.271084 3.175175 0.000426 -0.000133 0.000144 df C 23.444180 4.313224 8.008470 0.001077 -0.000298 -0.000305 df C 19.222938 3.668439 18.460368 -0.000981 -0.000551 0.000501 df C 20.956336 14.728730 23.242755 -0.000334 -0.000051 0.000087 df H 6.034530 14.360523 4.347944 0.000045 -0.000337 -0.000255 df H 7.938173 17.156080 4.685452 0.000130 0.000386 -0.000185 df H 4.722128 17.143734 5.756516 -0.000194 0.000009 -0.000058 df H 12.129520 6.261484 9.832155 -0.000003 -0.000188 -0.000410 df H 14.579885 4.905193 7.919712 -0.000486 0.000294 0.000059 df H 11.484056 5.413326 6.608729 0.000216 0.000213 0.000072 df H 3.972427 14.296954 19.380526 0.000251 0.000293 -0.000136 df H 5.089826 14.774178 16.211333 -0.000451 -0.000036 0.000349 df H 4.190894 17.437511 18.113884 0.000298 -0.000573 0.000303 df H 14.414757 5.416808 20.609890 -0.000047 0.000216 -0.000062 df H 11.826163 7.092536 22.014780 0.000046 0.000164 0.000212 df H 14.862793 8.586820 21.710108 -0.000036 -0.000269 -0.000300 df H 5.285638 26.349022 20.435889 -0.000195 0.000185 0.000684 df H 3.587033 26.560170 17.501607 -0.000330 -0.000129 -0.000327 df H 6.796362 27.646820 17.672082 0.000273 -0.000021 -0.000112 df H 4.070761 20.406623 8.682607 0.000202 -0.000209 0.000206 df H 3.962320 22.249127 5.818779 -0.000103 0.000147 -0.000395 df H 2.450678 23.388855 8.636930 -0.000128 0.000269 0.000174 df H 14.116872 22.303066 1.527692 -0.000373 -0.000173 -0.000274 df H 16.991096 20.734830 2.439858 0.000506 -0.000358 -0.000172 df H 15.798774 23.283079 4.314613 -0.000095 0.000349 0.000283 df H 15.972040 18.690734 24.007786 0.000051 -0.000051 0.000159 df H 13.532579 17.576628 21.947873 0.000025 0.000106 -0.000057 df H 12.724329 19.375200 24.712685 0.000083 0.000146 -0.000116 df H 11.942791 27.384929 21.790083 -0.000230 -0.000172 0.000111 df H 9.420525 29.380315 20.725896 -0.000090 0.000233 -0.000042 df H 12.184475 30.756944 22.120445 0.000714 -0.000148 0.000067 df H 22.392822 32.836209 16.851071 0.000211 0.000198 -0.000088 df H 24.974732 32.129338 18.936017 -0.000067 -0.000124 0.000378 df H 22.263939 33.821140 20.100274 -0.000088 0.000562 0.000117 df H 21.506764 32.216412 4.405326 -0.000021 -0.000127 -0.000050 df H 23.187987 29.308130 4.927159 0.000253 -0.000257 0.000100 df H 24.508399 32.258213 5.958456 -0.000238 0.000226 0.000036 df H 8.977825 29.606972 7.740602 0.000225 -0.000026 -0.000340 df H 10.983187 32.045390 6.471779 0.000339 -0.000109 -0.000173 df H 11.292491 31.103123 9.720880 -0.000327 0.000605 0.000175 df H 24.725292 21.327160 1.836191 0.000494 0.000156 0.000046 df H 21.742056 19.765037 2.290914 -0.000275 0.000044 -0.000239 df H 24.243224 19.313038 4.524128 0.000225 0.000041 -0.000041 df H 29.271008 30.334053 6.023491 -0.000108 0.000203 -0.000655 df H 30.922799 31.078674 8.898992 0.000346 -0.000062 0.000173 df H 27.528862 31.055535 8.859148 -0.000247 -0.000264 0.000077 df H 33.168837 28.346410 17.903983 0.000379 0.000013 0.000123 df H 32.588810 25.011067 17.717604 0.000176 0.000294 -0.000017 df H 32.070480 26.671309 20.640335 -0.000136 -0.000234 -0.000090 df H 20.217191 21.308991 24.153228 -0.000219 0.000005 0.000309 df H 20.335836 23.977119 22.079844 -0.000159 0.000113 0.000362 df H 22.383723 23.842382 24.783081 0.000280 -0.000192 -0.000096 df H 32.696511 21.810510 20.690613 0.000137 0.000086 -0.000146 df H 32.639651 18.731863 22.102779 -0.000110 -0.000237 0.000139 df H 29.784873 20.559660 21.892361 0.000188 0.000109 0.000490 df H 29.458355 8.946447 16.947403 0.000395 -0.000228 -0.000095 df H 27.367992 6.945008 18.723253 -0.000095 -0.000016 0.000033 df H 30.055115 8.373534 20.242255 0.000173 -0.000077 0.000269 df H 27.199531 7.592510 5.802550 -0.000300 -0.000623 0.000221 df H 29.349768 9.843680 4.448464 0.000439 0.000506 -0.000184 df H 26.026369 10.547887 4.631441 -0.000683 0.000173 -0.000147 df H 33.108482 22.287837 7.839188 -0.000197 -0.000274 -0.000131 df H 34.290186 19.351605 6.596957 -0.000058 -0.000048 -0.000345 df H 33.258620 19.543442 9.831751 0.000137 0.000155 -0.000066 df H 18.299179 12.900274 1.619809 -0.000008 0.000002 -0.000277 df H 18.280644 16.198694 2.412677 -0.000112 0.000137 -0.000077 df H 16.660906 13.984340 4.389212 0.000058 -0.000074 0.000012 df H 23.614805 4.268989 5.943434 0.000155 0.000141 0.000249 df H 23.331410 2.379266 8.747130 0.000203 0.000044 -0.000010 df H 25.054391 5.294928 8.854657 -0.000682 -0.000245 0.000114 df H 19.138757 3.590734 20.530388 -0.000044 0.000217 0.000218 df H 19.935081 1.870575 17.708611 0.000148 -0.000110 -0.000184 df H 17.354560 4.069775 17.668219 0.000296 0.000202 -0.000207 df H 22.550016 15.070288 21.971985 -0.000298 -0.000204 0.000118 df H 21.505512 13.384045 24.721341 -0.000017 -0.000073 -0.000304 df H 20.360834 16.521572 24.098598 0.000146 0.000394 0.000193 df binding energy -20.8341576Ha -566.92652eV -13073.892kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.1531579Ha Electrostatic = 0.0653822Ha Exchange-correlation = 7.3408003Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3931045Ha ===================== Total DFT-D energy = -18979.0165677Ha Total Energy Binding E Time Iter Ef -18979.016568Ha -20.8341576Ha 243.5m 15 Df binding energy extrapolated to T=0K -20.8341576 Ha -566.92652 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 261 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.856588 11.153528 9.345791 2 S 7.612609 11.705510 11.366213 3 Au 8.389204 9.876505 4.633171 4 S 7.109864 10.223405 2.593646 5 Au 9.529980 12.844837 7.011202 6 Au 11.563774 14.087994 8.544257 7 Au 7.235761 13.384178 5.458048 8 Au 7.753590 8.176093 6.981305 9 Au 5.663935 9.322126 8.498076 10 Au 8.472335 5.907929 5.467599 11 Au 12.335146 11.909965 7.017743 12 Au 14.477927 10.757639 8.309063 13 Au 11.624597 14.229383 5.718641 14 Au 14.303121 10.742427 5.475236 15 Au 7.168248 11.076791 6.982302 16 S 4.358354 8.413324 10.295731 17 S 15.735889 10.292041 3.594931 18 Au 12.721157 8.965131 7.000999 19 Au 11.574401 10.358149 9.362144 20 S 12.659623 11.145223 11.391006 21 Au 10.705694 11.488491 4.641955 22 S 11.709565 12.401873 2.618183 23 Au 12.780319 6.588236 8.515358 24 S 11.218893 16.378426 4.654755 25 S 11.386976 15.517885 10.464718 26 Au 10.491938 7.005928 7.005083 27 S 14.067642 5.972794 10.461607 28 Au 12.858483 6.463734 5.695515 29 S 14.929001 5.792595 4.617388 30 S 16.437009 9.880868 9.433205 31 Au 8.384817 5.750210 8.291922 32 S 6.642013 4.425919 9.357070 33 S 7.374736 4.894708 3.579745 34 S 6.931720 14.827556 3.560985 35 Au 9.513755 8.404010 9.346800 36 S 9.649134 7.099386 11.400458 37 Au 10.942792 8.653475 4.636249 38 S 11.257397 7.345483 2.610949 39 Au 7.096207 13.497748 8.289274 40 Au 5.527578 9.299730 5.663693 41 S 3.889668 7.863091 4.600986 42 S 6.826498 15.639249 9.409628 43 Au 5.505053 6.428841 9.803763 44 Au 5.652232 6.390091 4.127961 45 Au 9.119735 15.582286 9.887117 46 Au 9.078718 15.583297 4.128158 47 Au 15.234101 7.933072 9.917893 48 Au 15.335973 8.049456 4.149602 49 Au 10.993471 5.297569 3.744383 50 S 10.830638 3.132351 4.664220 51 Au 11.048500 3.429674 6.981158 52 Au 10.522422 5.240013 10.250253 53 S 11.370094 3.257015 9.298829 54 Au 13.595786 13.229719 3.766837 55 S 15.534853 14.188352 4.720922 56 Au 15.178631 14.221566 7.041805 57 Au 13.858395 12.843591 10.283177 58 S 15.185103 14.565314 9.367319 59 Au 5.461815 11.485210 3.707948 60 S 3.678587 12.714657 4.642421 61 Au 3.772554 12.363038 6.962636 62 Au 5.557995 11.900071 10.222311 63 S 3.414272 12.187501 9.273862 64 Au 10.006717 9.987304 6.993117 65 C 3.409151 8.470653 2.932186 66 C 6.833893 3.247954 4.192390 67 C 2.670113 8.229344 9.592967 68 C 7.156733 3.848620 11.027472 69 C 2.881250 13.887002 9.720561 70 C 2.149661 11.809928 4.174825 71 C 8.081697 11.466997 1.656195 72 C 7.468473 10.118289 12.274350 73 C 6.072684 15.457714 11.077894 74 C 12.127477 17.118324 9.944930 75 C 12.042207 16.501252 3.013673 76 C 5.750512 16.117425 4.128137 77 C 12.356121 10.937257 1.715737 78 C 15.471825 15.969095 4.282328 79 C 16.918681 14.176870 9.828538 80 C 11.354033 12.030939 12.328082 81 C 16.706790 10.631995 11.090180 82 C 15.128282 4.561677 9.947009 83 C 14.614744 5.084685 2.945971 84 C 17.429346 10.701562 4.182833 85 C 9.689178 7.551933 1.680230 86 C 12.406126 2.282460 4.237900 87 C 10.172341 1.941254 9.768806 88 C 11.089615 7.794108 12.299536 89 H 3.193336 7.599262 2.300833 90 H 4.200700 9.078607 2.479435 91 H 2.498842 9.072073 3.046217 92 H 6.418666 3.313435 5.202952 93 H 7.715343 2.595716 4.190931 94 H 6.077101 2.864609 3.497189 95 H 2.102118 7.565622 10.255733 96 H 2.693420 7.818158 8.578668 97 H 2.217726 9.227534 9.585454 98 H 7.627961 2.866451 10.906284 99 H 6.258136 3.753209 11.649720 100 H 7.865051 4.543949 11.488495 101 H 2.797039 13.943302 10.814207 102 H 1.898176 14.055037 9.261452 103 H 3.596480 14.630067 9.351663 104 H 2.154154 10.798720 4.594638 105 H 2.096770 11.773731 3.079165 106 H 1.296843 12.376849 4.570466 107 H 7.470327 11.802275 0.808420 108 H 8.991301 10.972400 1.291117 109 H 8.360351 12.320875 2.283195 110 H 8.452040 9.890710 12.704373 111 H 7.161133 9.301151 11.614314 112 H 6.733425 10.252915 13.077390 113 H 6.319853 14.491480 11.530815 114 H 4.985127 15.547393 10.967672 115 H 6.447746 16.275874 11.705635 116 H 11.849771 17.376173 8.917203 117 H 13.216059 17.002113 10.020509 118 H 11.781569 17.897377 10.636607 119 H 11.380889 17.048191 2.331198 120 H 12.270554 15.509195 2.607340 121 H 12.969286 17.070311 3.153079 122 H 4.750860 15.667335 4.096150 123 H 5.812052 16.957690 3.424718 124 H 5.975729 16.459064 5.144068 125 H 13.084061 11.285847 0.971671 126 H 11.505401 10.459207 1.212299 127 H 12.828962 10.220020 2.394065 128 H 15.489550 16.052089 3.187494 129 H 16.363641 16.446126 4.709144 130 H 14.567646 16.433882 4.688059 131 H 17.552193 15.000274 9.474380 132 H 17.245256 13.235287 9.375752 133 H 16.970967 14.113849 10.922395 134 H 10.698477 11.276232 12.781338 135 H 10.761261 12.688145 11.684150 136 H 11.844956 12.616845 13.114642 137 H 17.302249 11.541625 10.949001 138 H 17.272159 9.912475 11.696287 139 H 15.761476 10.879704 11.584938 140 H 15.588690 4.734256 8.968180 141 H 14.482517 3.675140 9.907919 142 H 15.904482 4.431083 10.711740 143 H 14.393372 4.017783 3.070577 144 H 15.531228 5.209051 2.354026 145 H 13.772561 5.581702 2.450853 146 H 17.520254 11.794216 4.148320 147 H 18.145585 10.240428 3.490959 148 H 17.599704 10.341944 5.202739 149 H 9.683509 6.826531 0.857166 150 H 9.673700 8.571979 1.276734 151 H 8.816572 7.400194 2.322671 152 H 12.496417 2.259052 3.145130 153 H 12.346451 1.259054 4.628782 154 H 13.258213 2.801955 4.685683 155 H 10.127794 1.900135 10.864214 156 H 10.549190 0.989866 9.370993 157 H 9.183638 2.153632 9.349619 158 H 11.932955 7.974853 11.627074 159 H 11.380227 7.082532 13.081970 160 H 10.774489 8.742839 12.752429 ---------------------------------------------------------------------- Energy is -20.834157615 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.323 4.544 Dihedral: 7 39 9 40 -5.872 -5.496 Dihedral: 40 9 31 10 5.812 5.258 Dihedral: 10 31 23 28 -5.587 -5.341 Dihedral: 28 23 12 14 5.576 4.829 Dihedral: 14 12 6 13 -5.673 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658994 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 261 -18979.0165677 -0.0000885 0.001077 0.043813 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623144Ha -20.4407342Ha 1.44E-02 243.6m 1 Ef -18978.616812Ha -20.4344018Ha 1.13E-02 243.7m 2 Ef -18978.624436Ha -20.4420264Ha 2.49E-03 243.7m 3 Ef -18978.623728Ha -20.4413176Ha 1.22E-03 243.8m 4 Ef -18978.623615Ha -20.4412049Ha 8.18E-04 243.8m 5 Ef -18978.623577Ha -20.4411672Ha 5.54E-04 243.9m 6 Ef -18978.623577Ha -20.4411668Ha 9.03E-05 243.9m 7 Ef -18978.623597Ha -20.4411868Ha 3.79E-05 244.0m 8 Ef -18978.623601Ha -20.4411907Ha 1.85E-05 244.0m 9 Ef -18978.623602Ha -20.4411920Ha 1.04E-05 244.1m 10 Ef -18978.623603Ha -20.4411930Ha 5.90E-06 244.1m 11 Ef -18978.623604Ha -20.4411939Ha 2.51E-06 244.2m 12 Ef -18978.623605Ha -20.4411945Ha 1.08E-06 244.2m 13 Ef -18978.623605Ha -20.4411946Ha 6.42E-07 244.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16917Ha -4.603eV Energy of Lowest Unoccupied Molecular Orbital: -0.11498Ha -3.129eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.732317 21.075515 17.661088 0.000099 -0.000291 -0.000148 df S 14.385162 22.119162 21.480127 0.000307 -0.000007 0.000038 df Au 15.853729 18.667161 8.756605 0.000573 0.000515 -0.000104 df S 13.441204 19.322668 4.899696 -0.000223 -0.000055 0.000020 df Au 18.007900 24.273159 13.249705 -0.000701 -0.000141 -0.000147 df Au 21.854928 26.622169 16.146686 0.000583 0.004023 0.000584 df Au 13.675183 25.289958 10.313894 -0.001171 0.002507 -0.000288 df Au 14.650943 15.445993 13.190831 0.000255 -0.000067 -0.000361 df Au 10.700896 17.614321 16.057787 -0.002995 -0.000953 0.000670 df Au 16.012755 11.163609 10.332491 -0.001805 -0.002488 -0.000131 df Au 23.310850 22.507223 13.262557 0.000046 0.000082 -0.000266 df Au 27.362061 20.332212 15.704173 -0.002433 0.000322 0.000221 df Au 21.964175 26.888436 10.804319 -0.001167 -0.003297 -0.000347 df Au 27.029709 20.300644 10.347543 0.002881 0.000322 -0.000433 df Au 13.545123 20.931692 13.196326 0.000210 0.000339 0.000083 df S 8.219955 15.902280 19.448300 -0.000160 -0.000035 -0.000257 df S 29.750049 19.458618 6.802612 0.000113 0.000159 0.000070 df Au 24.041538 16.945190 13.227051 0.000409 -0.000458 -0.000541 df Au 21.875051 19.579076 17.690687 0.000595 -0.000179 0.000518 df S 23.921552 21.064099 21.526659 -0.000387 0.000063 0.000016 df Au 20.229409 21.714392 8.768288 -0.000381 0.000722 -0.000471 df S 22.127610 23.428271 4.941321 -0.000883 0.000303 -0.000197 df Au 24.154831 12.452177 16.089202 0.002302 -0.001457 -0.000364 df S 21.191101 30.947540 8.797777 0.000024 0.000034 -0.000148 df S 21.534372 29.333868 19.771383 -0.000164 -0.000915 0.000068 df Au 19.827968 13.237511 13.236306 0.000147 0.000262 0.000151 df S 26.588101 11.263926 19.759935 -0.000202 -0.000534 0.000238 df Au 24.301838 12.219203 10.760277 -0.002178 0.002068 -0.000089 df S 28.212543 10.955488 8.722284 0.000533 0.000324 0.000187 df S 31.056891 18.660945 17.830544 0.000011 0.000326 0.000630 df Au 15.844773 10.862670 15.670472 0.001498 0.002395 0.000183 df S 12.545280 8.370244 17.687517 -0.000045 -0.000910 0.000613 df S 13.938207 9.233002 6.774219 -0.000053 -0.000309 0.000127 df S 13.085125 28.027481 6.739954 -0.000224 -0.000300 -0.000135 df Au 17.977754 15.879215 17.658794 -0.000208 -0.000400 0.000162 df S 18.233751 13.419411 21.539918 0.000136 -0.000307 -0.000220 df Au 20.679372 16.353229 8.761983 -0.000111 -0.000311 -0.000655 df S 21.271766 13.882780 4.936127 0.000020 -0.000164 0.000201 df Au 13.409774 25.507791 15.666729 0.001527 -0.002742 0.000040 df Au 10.445705 17.572546 10.697297 0.002485 0.000662 -0.000904 df S 7.356569 14.853600 8.689362 -0.000226 0.000711 -0.000407 df S 12.914493 29.555383 17.787077 0.000137 0.000266 0.000259 df Au 10.387972 12.152443 18.527252 -0.000515 0.000530 0.000566 df Au 10.686844 12.064584 7.802395 0.000334 -0.000141 -0.000082 df Au 17.244741 29.451233 18.691278 -0.000314 0.000007 0.000193 df Au 17.145155 29.452713 7.804210 0.000479 0.000036 -0.000308 df Au 28.787609 14.973371 18.739554 -0.000411 0.000100 -0.000244 df Au 28.991210 15.221104 7.844367 -0.000181 -0.000622 -0.000127 df Au 20.775972 10.010348 7.076404 -0.000386 -0.000071 0.000152 df S 20.468477 5.919052 8.813801 -0.000572 0.000939 -0.000337 df Au 20.880711 6.480511 13.192228 0.000287 -0.000118 -0.000339 df Au 19.883354 9.904540 19.368896 -0.000197 0.000402 -0.000186 df S 21.486338 6.155547 17.573394 0.000373 0.000515 0.000220 df Au 25.687813 25.001080 7.110684 -0.000052 -0.000251 -0.000505 df S 29.348348 26.818202 8.915632 0.000324 0.000520 0.000377 df Au 28.683505 26.874388 13.302340 -0.000006 -0.000192 -0.000402 df Au 26.191509 24.271638 19.431996 0.000102 0.000181 0.000213 df S 28.702877 27.520688 17.697386 0.000311 -0.000604 0.000605 df Au 10.321733 21.700790 7.003635 0.000162 0.000097 -0.000245 df S 6.949342 24.017262 8.769523 0.000158 -0.000574 0.000076 df Au 7.130522 23.362082 13.155711 -0.000208 -0.000012 0.000411 df Au 10.502806 22.490675 19.319822 -0.000240 -0.000237 0.000113 df S 6.455636 23.039020 17.523692 0.000194 0.000402 -0.000356 df Au 18.907569 18.874109 13.214555 -0.000599 0.000074 0.000203 df C 6.456171 15.998431 5.535068 0.000689 -0.000428 0.001244 df C 12.914643 6.128808 7.952685 -0.000132 -0.000171 -0.000089 df C 5.036617 15.558383 18.101819 -0.000144 -0.000079 -0.000161 df C 13.517203 7.287577 20.845523 -0.000134 -0.000050 -0.000090 df C 5.451856 26.251677 18.365104 0.000081 -0.000686 -0.000201 df C 4.060520 22.305007 7.890396 -0.000052 0.000051 0.000164 df C 15.275535 21.673446 3.127051 0.000190 -0.000028 -0.000143 df C 14.110501 19.118117 23.196155 -0.000012 -0.000327 0.000351 df C 11.487781 29.208146 20.938474 0.000171 -0.000086 -0.000415 df C 22.927783 32.355963 18.767435 -0.000123 0.000051 0.000089 df C 22.744377 31.171060 5.695408 -0.000239 -0.000439 0.000870 df C 10.855926 30.460210 7.833171 0.000059 -0.000029 0.000210 df C 23.354834 20.658098 3.242635 0.000279 -0.000736 -0.000658 df C 29.223826 30.186390 8.092467 0.000040 -0.000087 -0.000049 df C 31.976215 26.779519 18.568879 -0.000575 0.000226 -0.000254 df C 21.456598 22.738827 23.296141 0.000271 -0.000302 -0.000114 df C 31.556185 20.077304 20.964251 -0.000248 -0.000273 -0.000563 df C 28.590222 8.603987 18.768073 0.000066 0.000229 0.000175 df C 27.618831 9.628050 5.561901 -0.000059 0.000055 0.000325 df C 32.945844 20.230563 7.927930 0.000282 -0.000049 -0.000016 df C 18.308215 14.271535 3.176591 0.000258 -0.000046 -0.000040 df C 23.449326 4.319288 8.013565 0.000754 -0.000477 -0.000227 df C 19.217434 3.675412 18.456980 -0.000306 -0.000247 0.000276 df C 20.959573 14.729078 23.239496 0.000039 0.000221 0.000443 df H 6.039133 14.351743 4.344473 -0.000015 -0.000334 -0.000332 df H 7.958286 17.137172 4.676656 0.000215 0.000409 -0.000206 df H 4.741035 17.143403 5.745597 -0.000212 -0.000102 -0.000099 df H 12.141060 6.266846 9.864729 0.000257 -0.000183 -0.000671 df H 14.578102 4.893708 7.952271 -0.000568 0.000361 0.000180 df H 11.478877 5.400955 6.648652 0.000419 0.000378 0.000181 df H 3.956686 14.303137 19.346116 0.000464 0.000437 -0.000295 df H 5.092339 14.783936 16.185127 -0.000447 0.000056 0.000590 df H 4.182803 17.444921 18.083624 0.000320 -0.000640 0.000214 df H 14.432309 5.443640 20.618888 -0.000089 0.000270 -0.000074 df H 11.817277 7.084200 22.014493 0.000210 0.000230 0.000227 df H 14.833890 8.617884 21.724076 -0.000152 -0.000347 -0.000391 df H 5.289911 26.360009 20.431940 -0.000206 0.000283 0.000799 df H 3.594900 26.572883 17.496270 -0.000448 -0.000037 -0.000326 df H 6.805758 27.656891 17.670718 0.000492 0.000330 -0.000153 df H 4.068172 20.395913 8.688467 0.000171 -0.000252 0.000192 df H 3.962174 22.230405 5.820480 -0.000092 0.000137 -0.000223 df H 2.447099 23.377352 8.631967 -0.000151 0.000170 0.000046 df H 14.123983 22.295142 1.518115 -0.000330 -0.000303 -0.000221 df H 17.001250 20.743501 2.449554 0.000328 -0.000342 -0.000095 df H 15.787790 23.290806 4.311931 -0.000237 0.000064 0.000361 df H 15.968135 18.689420 24.008113 -0.000354 0.000135 -0.000053 df H 13.531609 17.578598 21.944648 0.000175 0.000566 0.000103 df H 12.720800 19.371050 24.712050 0.000292 0.000091 -0.000301 df H 11.971270 27.389882 21.800819 -0.000327 -0.000124 0.000099 df H 9.430762 29.356111 20.729938 -0.000223 0.000082 0.000074 df H 12.183220 30.764580 22.118446 0.000774 -0.000220 -0.000094 df H 22.402018 32.829297 16.823241 0.000316 0.000225 0.000268 df H 24.984846 32.141982 18.911766 -0.000255 -0.000021 0.000410 df H 22.273502 33.836640 20.062097 0.000137 0.000330 -0.000315 df H 21.502422 32.216623 4.408910 0.000218 -0.000202 0.000059 df H 23.159107 29.293727 4.923872 0.000282 -0.000372 0.000057 df H 24.505371 32.232417 5.952937 -0.000299 0.000270 -0.000185 df H 8.965701 29.611757 7.775339 0.000146 0.000087 -0.000225 df H 10.966241 32.057812 6.515591 0.000241 -0.000110 -0.000058 df H 11.286502 31.091871 9.755902 -0.000499 0.000504 -0.000020 df H 24.729040 21.319750 1.838757 0.000154 0.000233 0.000402 df H 21.747635 19.755219 2.293719 0.000004 0.000376 0.000132 df H 24.246552 19.305799 4.528098 0.000073 0.000123 -0.000100 df H 29.259010 30.347575 6.024237 -0.000191 0.000271 -0.000511 df H 30.906250 31.089128 8.902670 0.000289 -0.000107 0.000113 df H 27.511442 31.060397 8.857019 -0.000414 -0.000182 0.000003 df H 33.179562 28.332012 17.904116 0.000406 -0.000208 0.000238 df H 32.592641 25.000017 17.712607 0.000296 0.000307 0.000010 df H 32.073829 26.657197 20.635540 -0.000115 -0.000258 -0.000219 df H 20.214841 21.312721 24.148587 -0.000196 -0.000028 0.000259 df H 20.338236 23.984063 22.080423 -0.000249 0.000136 0.000289 df H 22.384984 23.841439 24.786221 0.000412 -0.000149 0.000046 df H 32.663360 21.809574 20.703977 0.000169 0.000246 -0.000058 df H 32.638650 18.725965 22.107205 -0.000079 -0.000274 0.000318 df H 29.767201 20.526798 21.902999 0.000278 0.000242 0.000523 df H 29.454843 8.936769 16.917154 0.000428 -0.000292 0.000006 df H 27.370794 6.928117 18.692124 -0.000128 0.000005 0.000026 df H 30.062522 8.353397 20.207231 0.000207 0.000004 0.000303 df H 27.183449 7.614459 5.791585 -0.000234 -0.000721 0.000180 df H 29.357686 9.848833 4.450090 0.000628 0.000486 -0.000268 df H 26.039478 10.582626 4.620612 -0.000815 0.000283 -0.000187 df H 33.118160 22.295149 7.867725 -0.000175 -0.000401 -0.000123 df H 34.306733 19.362125 6.627335 -0.000131 0.000103 -0.000127 df H 33.257051 19.547475 9.855102 0.000053 0.000190 -0.000299 df H 18.301161 12.901087 1.621258 0.000095 0.000012 -0.000191 df H 18.275594 16.199727 2.415854 -0.000125 0.000144 -0.000082 df H 16.661529 13.980621 4.392262 0.000209 -0.000103 0.000082 df H 23.619970 4.269072 5.949075 0.000148 0.000151 0.000424 df H 23.344503 2.387072 8.756954 0.000213 0.000137 -0.000146 df H 25.056739 5.310706 8.855074 -0.000549 -0.000078 0.000132 df H 19.137439 3.589372 20.527496 -0.000094 0.000181 0.000385 df H 19.918428 1.876571 17.696996 0.000117 -0.000163 -0.000162 df H 17.345646 4.084770 17.673169 -0.000211 0.000220 -0.000290 df H 22.551150 15.067759 21.966323 -0.000524 -0.000240 0.000179 df H 21.505757 13.381287 24.715646 -0.000105 -0.000064 -0.000445 df H 20.367473 16.522346 24.095032 0.000230 0.000231 0.000047 df binding energy -20.8342672Ha -566.92950eV -13073.961kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.1935423Ha Electrostatic = 0.1046603Ha Exchange-correlation = 7.3417650Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3930726Ha ===================== Total DFT-D energy = -18979.0166772Ha Total Energy Binding E Time Iter Ef -18979.016677Ha -20.8342672Ha 244.5m 15 Df binding energy extrapolated to T=0K -20.8342672 Ha -566.92950 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 262 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.854361 11.152682 9.345845 2 S 7.612300 11.704957 11.366794 3 Au 8.389432 9.878236 4.633796 4 S 7.112779 10.225115 2.592807 5 Au 9.529370 12.844803 7.011442 6 Au 11.565130 14.087845 8.544458 7 Au 7.236595 13.382869 5.457878 8 Au 7.752945 8.173667 6.980287 9 Au 5.662670 9.321097 8.497415 10 Au 8.473585 5.907528 5.467719 11 Au 12.335571 11.910310 7.018243 12 Au 14.479379 10.759343 8.310290 13 Au 11.622941 14.228748 5.717399 14 Au 14.303506 10.742638 5.475684 15 Au 7.167770 11.076574 6.983195 16 S 4.349813 8.415124 10.291597 17 S 15.743048 10.297057 3.599787 18 Au 12.722234 8.967008 6.999454 19 Au 11.575779 10.360801 9.361508 20 S 12.658740 11.146641 11.391417 21 Au 10.704942 11.490761 4.639978 22 S 11.709427 12.397707 2.614835 23 Au 12.782186 6.589408 8.514039 24 S 11.213848 16.376733 4.655583 25 S 11.395499 15.522815 10.462565 26 Au 10.492509 7.004989 7.004351 27 S 14.069817 5.960613 10.456507 28 Au 12.859979 6.466124 5.694094 29 S 14.929435 5.797394 4.615634 30 S 16.434599 9.874947 9.435518 31 Au 8.384693 5.748278 8.292457 32 S 6.638676 4.429342 9.359831 33 S 7.375781 4.885894 3.584762 34 S 6.924350 14.831504 3.566630 35 Au 9.513418 8.402919 9.344631 36 S 9.648885 7.101246 11.398434 37 Au 10.943052 8.653756 4.636642 38 S 11.256534 7.346451 2.612086 39 Au 7.096147 13.498141 8.290476 40 Au 5.527629 9.298991 5.660766 41 S 3.892929 7.860187 4.598212 42 S 6.834056 15.640035 9.412516 43 Au 5.497078 6.430796 9.804199 44 Au 5.655234 6.384303 4.128849 45 Au 9.125524 15.584921 9.890998 46 Au 9.072825 15.585704 4.129810 47 Au 15.233746 7.923567 9.916545 48 Au 15.341488 8.054662 4.151060 49 Au 10.994171 5.297248 3.744672 50 S 10.831452 3.132228 4.664063 51 Au 11.049597 3.429339 6.981026 52 Au 10.521818 5.241257 10.249578 53 S 11.370080 3.257375 9.299440 54 Au 13.593405 13.230002 3.762812 55 S 15.530477 14.191581 4.717949 56 Au 15.178657 14.221314 7.039295 57 Au 13.859950 12.843998 10.282969 58 S 15.188909 14.563321 9.365053 59 Au 5.462026 11.483564 3.706164 60 S 3.677433 12.709388 4.640632 61 Au 3.773310 12.362681 6.961703 62 Au 5.557845 11.901553 10.223610 63 S 3.416175 12.191724 9.273138 64 Au 10.005455 9.987748 6.992842 65 C 3.416458 8.466005 2.929032 66 C 6.834135 3.243225 4.208380 67 C 2.665263 8.233142 9.579070 68 C 7.152996 3.856420 11.030976 69 C 2.884998 13.891789 9.718394 70 C 2.148735 11.803302 4.175418 71 C 8.083465 11.469094 1.654764 72 C 7.466956 10.116872 12.274877 73 C 6.079072 15.456285 11.080163 74 C 12.132860 17.122038 9.931299 75 C 12.035806 16.495014 3.013880 76 C 5.744708 16.118849 4.145135 77 C 12.358846 10.931795 1.715928 78 C 15.464583 15.973949 4.282349 79 C 16.921084 14.171111 9.826228 80 C 11.354343 12.032869 12.327787 81 C 16.698814 10.624452 11.093804 82 C 15.129294 4.553034 9.931636 83 C 14.615256 5.094945 2.943231 84 C 17.434190 10.705553 4.195280 85 C 9.688290 7.552171 1.680979 86 C 12.408849 2.285669 4.240596 87 C 10.169428 1.944944 9.767013 88 C 11.091329 7.794292 12.297812 89 H 3.195772 7.594615 2.298996 90 H 4.211344 9.068601 2.474780 91 H 2.508848 9.071898 3.040439 92 H 6.424772 3.316272 5.220190 93 H 7.714399 2.589639 4.208160 94 H 6.074360 2.858063 3.518315 95 H 2.093788 7.568894 10.237524 96 H 2.694750 7.823322 8.564800 97 H 2.213444 9.231455 9.569442 98 H 7.637249 2.880650 10.911045 99 H 6.253434 3.748797 11.649568 100 H 7.849757 4.560388 11.495886 101 H 2.799300 13.949116 10.812117 102 H 1.902339 14.061764 9.258627 103 H 3.601452 14.635397 9.350941 104 H 2.152784 10.793053 4.597739 105 H 2.096692 11.763824 3.080065 106 H 1.294949 12.370762 4.567840 107 H 7.474090 11.798081 0.803352 108 H 8.996674 10.976988 1.296248 109 H 8.354539 12.324964 2.281776 110 H 8.449973 9.890015 12.704546 111 H 7.160619 9.302193 11.612607 112 H 6.731558 10.250718 13.077054 113 H 6.334923 14.494102 11.536497 114 H 4.990544 15.534585 10.969811 115 H 6.447083 16.279915 11.704578 116 H 11.854637 17.372516 8.902476 117 H 13.221411 17.008804 10.007675 118 H 11.786629 17.905579 10.616405 119 H 11.378592 17.048303 2.333095 120 H 12.255272 15.501573 2.605601 121 H 12.967684 17.056661 3.150159 122 H 4.744445 15.669867 4.114532 123 H 5.803085 16.964264 3.447902 124 H 5.972560 16.453109 5.162601 125 H 13.086045 11.281926 0.973028 126 H 11.508353 10.454012 1.213784 127 H 12.830723 10.216189 2.396166 128 H 15.483201 16.059245 3.187889 129 H 16.354883 16.451658 4.711090 130 H 14.558428 16.436454 4.686933 131 H 17.557868 14.992655 9.474450 132 H 17.247283 13.229439 9.373108 133 H 16.972739 14.106381 10.919857 134 H 10.697233 11.278206 12.778882 135 H 10.762531 12.691820 11.684457 136 H 11.845623 12.616346 13.116303 137 H 17.284706 11.541129 10.956073 138 H 17.271630 9.909354 11.698629 139 H 15.752124 10.862314 11.590568 140 H 15.586832 4.729135 8.952172 141 H 14.484001 3.666202 9.891446 142 H 15.908402 4.420427 10.693206 143 H 14.384862 4.029398 3.064775 144 H 15.535419 5.211778 2.354886 145 H 13.779498 5.600085 2.445123 146 H 17.525375 11.798085 4.163421 147 H 18.154341 10.245995 3.507035 148 H 17.598873 10.344078 5.215095 149 H 9.684558 6.826961 0.857933 150 H 9.671028 8.572527 1.278415 151 H 8.816901 7.398226 2.324285 152 H 12.499150 2.259096 3.148115 153 H 12.353379 1.263184 4.633980 154 H 13.259455 2.810304 4.685903 155 H 10.127097 1.899414 10.862683 156 H 10.540378 0.993039 9.364847 157 H 9.178921 2.161567 9.352238 158 H 11.933555 7.973514 11.624078 159 H 11.380357 7.081072 13.078956 160 H 10.778003 8.743249 12.750542 ---------------------------------------------------------------------- Energy is -20.834267200 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.355 4.544 Dihedral: 7 39 9 40 -5.874 -5.496 Dihedral: 40 9 31 10 5.826 5.258 Dihedral: 10 31 23 28 -5.585 -5.341 Dihedral: 28 23 12 14 5.567 4.829 Dihedral: 14 12 6 13 -5.654 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 262 -18979.0166772 -0.0001096 0.001244 0.056416 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623069Ha -20.4406586Ha 1.44E-02 244.6m 1 Ef -18978.616945Ha -20.4345351Ha 1.13E-02 244.6m 2 Ef -18978.624572Ha -20.4421615Ha 2.49E-03 244.7m 3 Ef -18978.623876Ha -20.4414662Ha 1.23E-03 244.7m 4 Ef -18978.623763Ha -20.4413529Ha 8.29E-04 244.8m 5 Ef -18978.623724Ha -20.4413136Ha 5.54E-04 244.8m 6 Ef -18978.623723Ha -20.4413127Ha 9.05E-05 244.9m 7 Ef -18978.623743Ha -20.4413325Ha 3.80E-05 244.9m 8 Ef -18978.623746Ha -20.4413364Ha 1.86E-05 245.0m 9 Ef -18978.623748Ha -20.4413377Ha 1.05E-05 245.0m 10 Ef -18978.623749Ha -20.4413387Ha 5.96E-06 245.1m 11 Ef -18978.623750Ha -20.4413396Ha 2.54E-06 245.1m 12 Ef -18978.623750Ha -20.4413401Ha 1.09E-06 245.2m 13 Ef -18978.623750Ha -20.4413403Ha 6.45E-07 245.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16916Ha -4.603eV Energy of Lowest Unoccupied Molecular Orbital: -0.11496Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.728701 21.073423 17.662143 -0.000131 -0.000241 -0.000063 df S 14.384526 22.118967 21.480531 0.000331 0.000063 -0.000242 df Au 15.853544 18.669901 8.757667 0.000519 0.000512 -0.000096 df S 13.447196 19.325027 4.897897 -0.000017 0.000161 0.000088 df Au 18.007727 24.272312 13.250235 -0.000687 -0.000137 -0.000209 df Au 21.857703 26.619885 16.146202 0.000661 0.003885 0.000390 df Au 13.676180 25.286316 10.313950 -0.001082 0.002556 -0.000455 df Au 14.649555 15.442094 13.189613 0.000291 -0.000255 -0.000387 df Au 10.698998 17.612583 16.055704 -0.002969 -0.000941 0.000620 df Au 16.016485 11.164129 10.333090 -0.001817 -0.002385 -0.000075 df Au 23.311249 22.506935 13.264171 0.000069 0.000053 -0.000032 df Au 27.363548 20.334580 15.707086 -0.002444 0.000559 0.000249 df Au 21.961528 26.886187 10.801991 -0.001189 -0.003228 -0.000457 df Au 27.029508 20.301399 10.348632 0.002813 0.000172 -0.000434 df Au 13.544436 20.930106 13.198618 0.000283 0.000338 0.000178 df S 8.200305 15.907187 19.438714 -0.000048 -0.000145 -0.000107 df S 29.765171 19.467759 6.814315 -0.000076 -0.000047 0.000263 df Au 24.042896 16.949341 13.224241 0.000519 -0.000234 -0.000698 df Au 21.876829 19.583930 17.689690 0.000898 0.000004 0.000482 df S 23.921395 21.064874 21.528251 -0.000608 0.000004 0.000152 df Au 20.229283 21.716752 8.764734 -0.000380 0.000806 -0.000691 df S 22.129101 23.420109 4.935554 -0.000723 0.000059 -0.000239 df Au 24.158833 12.454592 16.086535 0.002447 -0.001495 -0.000234 df S 21.179811 30.943218 8.799400 -0.000225 -0.000076 0.000113 df S 21.552028 29.346647 19.764750 -0.000089 -0.001055 0.000346 df Au 19.828770 13.236516 13.234567 0.000026 0.000255 -0.000002 df S 26.593575 11.237162 19.748064 -0.000165 -0.000527 0.000266 df Au 24.303631 12.222697 10.756426 -0.002042 0.001993 -0.000185 df S 28.212656 10.963672 8.718194 0.000308 -0.000007 -0.000033 df S 31.050859 18.647807 17.835951 0.000145 0.000230 0.000398 df Au 15.843933 10.859774 15.672137 0.001455 0.002236 0.000305 df S 12.537386 8.380570 17.692126 -0.000056 -0.000780 0.000562 df S 13.940499 9.212892 6.786467 0.000046 -0.000031 0.000098 df S 13.068100 28.036918 6.753743 0.000150 -0.000572 -0.000003 df Au 17.977771 15.877436 17.654874 -0.000327 -0.000628 0.000190 df S 18.232447 13.424835 21.537885 -0.000052 -0.000258 -0.000416 df Au 20.679594 16.354084 8.762966 -0.000034 -0.000359 -0.000657 df S 21.270252 13.885686 4.936815 -0.000068 -0.000061 0.000246 df Au 13.409704 25.507322 15.669481 0.001419 -0.002777 0.000146 df Au 10.446274 17.571110 10.692434 0.002345 0.000677 -0.001087 df S 7.364258 14.846465 8.682682 -0.000251 0.000729 -0.000396 df S 12.929688 29.556237 17.790803 0.000516 0.000442 0.000137 df Au 10.371116 12.157908 18.525348 -0.000551 0.000491 0.000644 df Au 10.693676 12.052497 7.805292 0.000434 -0.000202 -0.000128 df Au 17.257859 29.457510 18.693920 -0.000701 0.000022 0.000231 df Au 17.130756 29.456501 7.810787 0.000482 0.000021 -0.000393 df Au 28.786712 14.952327 18.736144 -0.000602 -0.000173 -0.000172 df Au 29.003739 15.231586 7.849495 -0.000082 -0.000218 -0.000272 df Au 20.778249 10.010409 7.074873 -0.000296 -0.000156 0.000162 df S 20.471738 5.918324 8.811753 -0.000303 0.000679 -0.000452 df Au 20.880494 6.483264 13.190500 0.000318 -0.000176 -0.000363 df Au 19.881678 9.908823 19.368036 -0.000237 0.000468 -0.000153 df S 21.484386 6.158727 17.572379 0.000194 0.000135 0.000386 df Au 25.683646 25.002653 7.104044 -0.000116 -0.000238 -0.000607 df S 29.340030 26.825114 8.909469 0.000241 0.000045 0.000355 df Au 28.682001 26.874003 13.297917 -0.000030 -0.000154 -0.000290 df Au 26.194489 24.270504 19.431432 0.000139 0.000113 0.000211 df S 28.709416 27.516231 17.692386 0.000278 -0.000481 0.000390 df Au 10.321314 21.695814 7.000348 0.000072 0.000079 -0.000152 df S 6.946479 24.006282 8.765650 0.000248 -0.000688 -0.000077 df Au 7.132705 23.359230 13.153055 -0.000172 -0.000010 0.000347 df Au 10.502779 22.494814 19.322083 -0.000224 -0.000192 0.000162 df S 6.458651 23.046068 17.522780 0.000277 0.000307 -0.000233 df Au 18.906265 18.874887 13.213782 -0.000638 0.000106 0.000125 df C 6.472642 15.986255 5.524166 0.000552 -0.000334 0.001195 df C 12.913612 6.118249 7.992008 -0.000271 -0.000262 -0.000120 df C 5.025240 15.567169 18.069654 -0.000164 -0.000125 -0.000143 df C 13.507552 7.308014 20.853844 -0.000468 -0.000011 -0.000280 df C 5.458055 26.261224 18.358391 -0.000029 -0.000880 -0.000142 df C 4.058968 22.289853 7.891871 -0.000072 0.000210 0.000127 df C 15.277196 21.676962 3.123112 0.000280 0.000192 -0.000374 df C 14.106564 19.117365 23.197686 -0.000002 -0.000773 0.000566 df C 11.505695 29.206352 20.944472 0.000251 0.000110 -0.000305 df C 22.940849 32.363621 18.735555 -0.000107 0.000175 0.000112 df C 22.726336 31.158828 5.692030 -0.000319 -0.000299 0.000851 df C 10.843021 30.463858 7.873532 0.000149 0.000065 0.000125 df C 23.361309 20.649005 3.244056 0.000421 -0.000851 -0.000985 df C 29.209151 30.197498 8.093974 0.000329 0.000309 -0.000222 df C 31.981241 26.764545 18.562192 -0.000546 0.000460 -0.000210 df C 21.460265 22.741647 23.299260 0.000322 -0.000274 -0.000200 df C 31.539385 20.058068 20.975388 -0.000201 -0.000545 -0.000831 df C 28.593502 8.584696 18.732053 0.000002 0.000215 0.000026 df C 27.620778 9.650480 5.554408 0.000054 0.000311 0.000998 df C 32.954743 20.240803 7.957450 0.000283 -0.000149 -0.000132 df C 18.306978 14.271507 3.175550 -0.000031 0.000021 -0.000275 df C 23.456408 4.328613 8.019366 -0.000040 -0.000494 0.000029 df C 19.212058 3.685733 18.451699 0.000520 0.000141 -0.000079 df C 20.962393 14.729227 23.238174 0.000310 0.000422 0.000656 df H 6.046557 14.337540 4.340016 0.000030 -0.000238 -0.000254 df H 7.983236 17.111284 4.663018 0.000260 0.000358 -0.000180 df H 4.764212 17.141594 5.728659 -0.000157 -0.000254 -0.000108 df H 12.153806 6.274192 9.908453 0.000327 -0.000115 -0.000492 df H 14.573916 4.878105 7.992064 -0.000444 0.000239 0.000252 df H 11.468156 5.385412 6.700919 0.000292 0.000322 0.000032 df H 3.937252 14.308139 19.303188 0.000503 0.000383 -0.000275 df H 5.095242 14.797660 16.151380 -0.000469 0.000042 0.000582 df H 4.171480 17.454222 18.048571 0.000248 -0.000491 0.000114 df H 14.452462 5.477417 20.631175 0.000075 -0.000102 -0.000130 df H 11.803996 7.077551 22.013440 0.000101 0.000303 0.000376 df H 14.798559 8.658743 21.741674 0.000064 -0.000112 -0.000300 df H 5.291951 26.371825 20.424371 -0.000204 0.000321 0.000631 df H 3.603065 26.585549 17.487017 -0.000391 0.000036 -0.000244 df H 6.814621 27.665939 17.666626 0.000533 0.000503 -0.000133 df H 4.067433 20.382127 8.693271 0.000126 -0.000248 0.000158 df H 3.960899 22.210445 5.822802 -0.000071 0.000128 0.000033 df H 2.443616 23.361422 8.629551 -0.000147 0.000062 -0.000063 df H 14.130790 22.283761 1.505420 -0.000227 -0.000411 -0.000158 df H 17.011511 20.753706 2.460417 0.000129 -0.000304 -0.000019 df H 15.772372 23.300138 4.305944 -0.000358 -0.000242 0.000375 df H 15.963000 18.689653 24.010778 -0.000579 0.000260 -0.000162 df H 13.529619 17.581159 21.942721 0.000269 0.000885 0.000176 df H 12.715181 19.369689 24.711663 0.000372 0.000052 -0.000342 df H 12.011009 27.397438 21.814575 -0.000356 -0.000253 0.000147 df H 9.446140 29.328791 20.738492 -0.000484 -0.000106 0.000175 df H 12.187067 30.776217 22.114611 0.000837 -0.000187 -0.000245 df H 22.417948 32.818562 16.786141 0.000319 0.000314 0.000276 df H 24.998056 32.155365 18.886295 -0.000259 0.000007 0.000468 df H 22.282079 33.855698 20.013958 0.000195 0.000281 -0.000496 df H 21.489425 32.216473 4.411705 0.000411 -0.000328 0.000176 df H 23.121515 29.278681 4.916731 0.000277 -0.000466 0.000054 df H 24.497727 32.204440 5.941955 -0.000260 0.000304 -0.000370 df H 8.951162 29.618357 7.816215 0.000032 0.000173 -0.000107 df H 10.947954 32.075346 6.572008 0.000123 0.000072 -0.000054 df H 11.279024 31.075961 9.801396 -0.000620 0.000422 -0.000037 df H 24.736837 21.312315 1.844060 -0.000165 0.000297 0.000675 df H 21.756307 19.746523 2.293610 0.000230 0.000589 0.000396 df H 24.248377 19.297863 4.533344 -0.000083 0.000156 -0.000124 df H 29.244819 30.363169 6.026946 -0.000251 0.000292 -0.000205 df H 30.888645 31.102079 8.906571 0.000134 -0.000133 -0.000007 df H 27.493631 31.066534 8.858040 -0.000512 -0.000109 -0.000065 df H 33.189591 28.314137 17.901822 0.000329 -0.000408 0.000355 df H 32.594326 24.984896 17.702677 0.000396 0.000223 -0.000042 df H 32.078490 26.637932 20.628479 -0.000095 -0.000262 -0.000274 df H 20.216754 21.315892 24.149356 -0.000115 -0.000014 0.000221 df H 20.343255 23.989815 22.085361 -0.000260 0.000089 0.000280 df H 22.390557 23.839434 24.791944 0.000465 -0.000179 0.000128 df H 32.623198 21.807693 20.722449 0.000348 0.000667 -0.000011 df H 32.641697 18.714631 22.110813 0.000089 -0.000525 0.000566 df H 29.746133 20.481666 21.920530 -0.000083 0.000493 0.000721 df H 29.452860 8.929105 16.880940 0.000450 -0.000300 0.000095 df H 27.375836 6.907864 18.650209 -0.000104 -0.000007 0.000016 df H 30.070622 8.327778 20.165228 0.000187 0.000077 0.000318 df H 27.160441 7.640398 5.776505 -0.000220 -0.001049 0.000190 df H 29.369608 9.851528 4.452944 0.000937 0.000460 -0.000378 df H 26.058445 10.626975 4.604801 -0.001157 0.000576 -0.000390 df H 33.126847 22.305621 7.900265 -0.000121 -0.000372 -0.000114 df H 34.326217 19.374462 6.666781 -0.000057 0.000184 -0.000023 df H 33.253090 19.556638 9.886082 0.000008 0.000177 -0.000385 df H 18.304633 12.901675 1.620588 0.000184 0.000126 -0.000003 df H 18.270919 16.199777 2.416270 -0.000113 0.000036 -0.000058 df H 16.662436 13.975761 4.391796 0.000460 -0.000133 0.000052 df H 23.630716 4.273137 5.954874 0.000193 0.000133 0.000336 df H 23.359753 2.397218 8.765650 0.000187 0.000175 -0.000268 df H 25.061066 5.329242 8.858643 -0.000204 0.000192 0.000236 df H 19.134830 3.591712 20.522366 -0.000168 0.000119 0.000432 df H 19.902435 1.885954 17.685884 -0.000014 -0.000028 -0.000038 df H 17.337106 4.100895 17.675976 -0.000545 0.000192 -0.000291 df H 22.552912 15.064717 21.963298 -0.000649 -0.000248 0.000180 df H 21.504372 13.378241 24.712746 -0.000170 -0.000095 -0.000473 df H 20.374205 16.522963 24.094182 0.000279 0.000096 -0.000043 df binding energy -20.8343900Ha -566.93284eV -13074.038kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.2469032Ha Electrostatic = 0.1581371Ha Exchange-correlation = 7.3415035Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3930497Ha ===================== Total DFT-D energy = -18979.0168001Ha Total Energy Binding E Time Iter Ef -18979.016800Ha -20.8343900Ha 245.4m 15 Df binding energy extrapolated to T=0K -20.8343900 Ha -566.93284 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 263 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.852447 11.151575 9.346404 2 S 7.611963 11.704853 11.367008 3 Au 8.389334 9.879686 4.634358 4 S 7.115950 10.226364 2.591855 5 Au 9.529279 12.844355 7.011722 6 Au 11.566598 14.086637 8.544202 7 Au 7.237123 13.380942 5.457907 8 Au 7.752210 8.171604 6.979643 9 Au 5.661666 9.320177 8.496313 10 Au 8.475559 5.907802 5.468036 11 Au 12.335782 11.910157 7.019097 12 Au 14.480166 10.760597 8.311832 13 Au 11.621540 14.227558 5.716167 14 Au 14.303400 10.743038 5.476260 15 Au 7.167407 11.075735 6.984408 16 S 4.339415 8.417721 10.286525 17 S 15.751050 10.301894 3.605980 18 Au 12.722953 8.969205 6.997967 19 Au 11.576719 10.363369 9.360981 20 S 12.658657 11.147051 11.392260 21 Au 10.704875 11.492010 4.638097 22 S 11.710216 12.393388 2.611783 23 Au 12.784304 6.590686 8.512627 24 S 11.207873 16.374446 4.656442 25 S 11.404842 15.529577 10.459055 26 Au 10.492933 7.004462 7.003431 27 S 14.072714 5.946450 10.450225 28 Au 12.860928 6.467973 5.692055 29 S 14.929495 5.801726 4.613470 30 S 16.431407 9.867994 9.438379 31 Au 8.384248 5.746745 8.293338 32 S 6.634499 4.434807 9.362270 33 S 7.376994 4.875252 3.591244 34 S 6.915341 14.836498 3.573927 35 Au 9.513427 8.401977 9.342557 36 S 9.648195 7.104117 11.397358 37 Au 10.943170 8.654209 4.637162 38 S 11.255733 7.347989 2.612450 39 Au 7.096110 13.497893 8.291932 40 Au 5.527930 9.298231 5.658193 41 S 3.896998 7.856411 4.594677 42 S 6.842096 15.640487 9.414487 43 Au 5.488158 6.433688 9.803192 44 Au 5.658850 6.377906 4.130383 45 Au 9.132466 15.588243 9.892396 46 Au 9.065206 15.587709 4.133290 47 Au 15.233272 7.912431 9.914740 48 Au 15.348118 8.060208 4.153774 49 Au 10.995376 5.297281 3.743861 50 S 10.833177 3.131842 4.662979 51 Au 11.049482 3.430796 6.980112 52 Au 10.520931 5.243523 10.249123 53 S 11.369047 3.259058 9.298903 54 Au 13.591200 13.230834 3.759298 55 S 15.526075 14.195239 4.714688 56 Au 15.177861 14.221110 7.036955 57 Au 13.861527 12.843398 10.282671 58 S 15.192369 14.560962 9.362408 59 Au 5.461804 11.480930 3.704424 60 S 3.675918 12.703577 4.638582 61 Au 3.774465 12.361172 6.960297 62 Au 5.557831 11.903743 10.224806 63 S 3.417771 12.195454 9.272656 64 Au 10.004765 9.988160 6.992432 65 C 3.425175 8.459562 2.923263 66 C 6.833589 3.237638 4.229189 67 C 2.659242 8.237791 9.562049 68 C 7.147889 3.867234 11.035379 69 C 2.888278 13.896841 9.714842 70 C 2.147913 11.795282 4.176198 71 C 8.084344 11.470954 1.652680 72 C 7.464872 10.116474 12.275687 73 C 6.088552 15.455336 11.083337 74 C 12.139775 17.126091 9.914429 75 C 12.026259 16.488542 3.012093 76 C 5.737880 16.120779 4.166494 77 C 12.362273 10.926983 1.716680 78 C 15.456817 15.979828 4.283147 79 C 16.923744 14.163187 9.822689 80 C 11.356283 12.034361 12.329437 81 C 16.689924 10.614272 11.099697 82 C 15.131029 4.542825 9.912575 83 C 14.616286 5.106814 2.939266 84 C 17.438899 10.710972 4.210901 85 C 9.687636 7.552156 1.680428 86 C 12.412597 2.290603 4.243666 87 C 10.166583 1.950406 9.764219 88 C 11.092820 7.794371 12.297112 89 H 3.199700 7.587100 2.296637 90 H 4.224547 9.054902 2.467563 91 H 2.521113 9.070941 3.031476 92 H 6.431517 3.320159 5.243327 93 H 7.712184 2.581382 4.229218 94 H 6.068687 2.849837 3.545974 95 H 2.083504 7.571541 10.214807 96 H 2.696286 7.830584 8.546942 97 H 2.207452 9.236377 9.550892 98 H 7.647914 2.898524 10.917548 99 H 6.246406 3.745279 11.649011 100 H 7.831060 4.582009 11.505198 101 H 2.800380 13.955369 10.808112 102 H 1.906660 14.068467 9.253731 103 H 3.606142 14.640184 9.348776 104 H 2.152393 10.785757 4.600281 105 H 2.096018 11.753261 3.081294 106 H 1.293106 12.362332 4.566562 107 H 7.477692 11.792058 0.796634 108 H 9.002104 10.982388 1.301997 109 H 8.346380 12.329902 2.278607 110 H 8.447256 9.890139 12.705957 111 H 7.159566 9.303548 11.611588 112 H 6.728584 10.249998 13.076849 113 H 6.355952 14.498100 11.543776 114 H 4.998682 15.520128 10.974337 115 H 6.449118 16.286073 11.702548 116 H 11.863067 17.366835 8.882843 117 H 13.228401 17.015886 9.994197 118 H 11.791168 17.915664 10.590931 119 H 11.371714 17.048223 2.334574 120 H 12.235379 15.493611 2.601822 121 H 12.963639 17.041856 3.144347 122 H 4.736751 15.673359 4.136163 123 H 5.793408 16.973542 3.477757 124 H 5.968603 16.444691 5.186676 125 H 13.090170 11.277991 0.975834 126 H 11.512942 10.449410 1.213726 127 H 12.831688 10.211989 2.398942 128 H 15.475692 16.067497 3.189322 129 H 16.345567 16.458511 4.713154 130 H 14.549003 16.439702 4.687473 131 H 17.563175 14.983196 9.473236 132 H 17.248175 13.221438 9.367853 133 H 16.975206 14.096186 10.916121 134 H 10.698245 11.279885 12.779289 135 H 10.765187 12.694864 11.687070 136 H 11.848572 12.615285 13.119332 137 H 17.263453 11.540134 10.965848 138 H 17.273242 9.903356 11.700538 139 H 15.740975 10.838431 11.599845 140 H 15.585782 4.725079 8.933009 141 H 14.486668 3.655484 9.869266 142 H 15.912688 4.406870 10.670979 143 H 14.372686 4.043125 3.056795 144 H 15.541727 5.213204 2.356396 145 H 13.789535 5.623553 2.436756 146 H 17.529972 11.803626 4.180640 147 H 18.164652 10.252524 3.527908 148 H 17.596777 10.348927 5.231489 149 H 9.686395 6.827273 0.857578 150 H 9.668554 8.572553 1.278635 151 H 8.817381 7.395654 2.324039 152 H 12.504836 2.261247 3.151184 153 H 12.361449 1.268553 4.638582 154 H 13.261745 2.820114 4.687792 155 H 10.125716 1.900652 10.859968 156 H 10.531915 0.998004 9.358967 157 H 9.174401 2.170100 9.353724 158 H 11.934487 7.971905 11.622477 159 H 11.379624 7.079460 13.077422 160 H 10.781565 8.743576 12.750092 ---------------------------------------------------------------------- Energy is -20.834390005 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.396 4.544 Dihedral: 7 39 9 40 -5.868 -5.496 Dihedral: 40 9 31 10 5.862 5.258 Dihedral: 10 31 23 28 -5.594 -5.341 Dihedral: 28 23 12 14 5.549 4.829 Dihedral: 14 12 6 13 -5.633 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658993 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 263 -18979.0168001 -0.0001228 0.001195 0.038809 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623403Ha -20.4409933Ha 1.44E-02 245.5m 1 Ef -18978.617080Ha -20.4346703Ha 1.13E-02 245.6m 2 Ef -18978.624685Ha -20.4422752Ha 2.49E-03 245.6m 3 Ef -18978.623990Ha -20.4415798Ha 1.21E-03 245.7m 4 Ef -18978.623879Ha -20.4414686Ha 8.08E-04 245.7m 5 Ef -18978.623843Ha -20.4414333Ha 5.49E-04 245.8m 6 Ef -18978.623845Ha -20.4414350Ha 9.05E-05 245.8m 7 Ef -18978.623865Ha -20.4414551Ha 3.81E-05 245.9m 8 Ef -18978.623869Ha -20.4414590Ha 1.86E-05 245.9m 9 Ef -18978.623870Ha -20.4414604Ha 1.05E-05 246.0m 10 Ef -18978.623871Ha -20.4414613Ha 6.20E-06 246.0m 11 Ef -18978.623872Ha -20.4414622Ha 2.58E-06 246.1m 12 Ef -18978.623873Ha -20.4414627Ha 1.12E-06 246.1m 13 Ef -18978.623873Ha -20.4414629Ha 6.63E-07 246.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16914Ha -4.603eV Energy of Lowest Unoccupied Molecular Orbital: -0.11496Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.723683 21.072128 17.663231 -0.000381 -0.000203 0.000070 df S 14.382764 22.119087 21.481264 0.000242 0.000102 -0.000534 df Au 15.851392 18.668484 8.759267 0.000354 0.000439 -0.000114 df S 13.452904 19.327752 4.896747 0.000302 0.000438 0.000170 df Au 18.009454 24.271645 13.250302 -0.000496 -0.000090 -0.000285 df Au 21.862741 26.616059 16.143638 0.000780 0.003578 -0.000004 df Au 13.677713 25.284091 10.315338 -0.001042 0.002690 -0.000654 df Au 14.647407 15.435941 13.189752 0.000237 -0.000440 -0.000368 df Au 10.698003 17.610867 16.052474 -0.002881 -0.000869 0.000347 df Au 16.022464 11.164368 10.332659 -0.001751 -0.002286 -0.000009 df Au 23.311856 22.505990 13.265919 0.000041 0.000046 0.000306 df Au 27.364007 20.337067 15.710056 -0.002619 0.000781 0.000190 df Au 21.960579 26.883338 10.799600 -0.001193 -0.003229 -0.000486 df Au 27.031390 20.299447 10.351743 0.002813 -0.000002 -0.000397 df Au 13.542718 20.927976 13.200742 0.000201 0.000171 0.000309 df S 8.189406 15.912281 19.434654 0.000084 -0.000222 0.000161 df S 29.774289 19.475608 6.822357 -0.000316 -0.000370 0.000473 df Au 24.042882 16.955170 13.224035 0.000582 0.000203 -0.000817 df Au 21.876928 19.590655 17.688061 0.001133 0.000193 0.000308 df S 23.921610 21.066411 21.529915 -0.000717 -0.000116 0.000281 df Au 20.229146 21.716055 8.762516 -0.000341 0.000792 -0.000825 df S 22.131874 23.412100 4.932626 -0.000320 -0.000344 -0.000390 df Au 24.160521 12.456446 16.086381 0.002653 -0.001626 0.000013 df S 21.170323 30.939708 8.801991 -0.000491 -0.000175 0.000419 df S 21.568468 29.353997 19.759428 0.000011 -0.000854 0.000573 df Au 19.829417 13.236109 13.232236 -0.000124 0.000277 -0.000230 df S 26.595447 11.219210 19.740264 -0.000092 -0.000443 0.000190 df Au 24.306053 12.225991 10.755075 -0.001933 0.001888 -0.000273 df S 28.212708 10.970396 8.715099 -0.000074 -0.000436 -0.000291 df S 31.048113 18.635814 17.837299 0.000252 -0.000035 -0.000038 df Au 15.845063 10.854179 15.672721 0.001341 0.002037 0.000435 df S 12.530411 8.390100 17.693758 -0.000152 -0.000318 0.000309 df S 13.944223 9.200009 6.794944 0.000078 0.000184 0.000114 df S 13.056704 28.041173 6.763933 0.000582 -0.000715 0.000257 df Au 17.977796 15.876631 17.650248 -0.000429 -0.000788 0.000140 df S 18.230500 13.428535 21.534734 -0.000299 -0.000093 -0.000448 df Au 20.681393 16.355594 8.766150 0.000037 -0.000293 -0.000500 df S 21.270510 13.887727 4.938793 -0.000144 0.000052 0.000190 df Au 13.410463 25.506661 15.672613 0.001293 -0.002810 0.000267 df Au 10.447157 17.569002 10.689577 0.002371 0.000767 -0.001088 df S 7.370011 14.838368 8.677818 -0.000128 0.000507 -0.000235 df S 12.943410 29.557726 17.794116 0.000827 0.000611 -0.000081 df Au 10.360957 12.161870 18.524887 -0.000434 0.000181 0.000634 df Au 10.698870 12.044155 7.804796 0.000424 -0.000150 -0.000148 df Au 17.269335 29.458476 18.700599 -0.000983 -0.000014 0.000317 df Au 17.120014 29.456994 7.815035 0.000350 -0.000069 -0.000476 df Au 28.785737 14.936461 18.734516 -0.000807 -0.000465 -0.000081 df Au 29.012964 15.241439 7.851907 0.000079 0.000385 -0.000426 df Au 20.782115 10.009698 7.075574 -0.000139 -0.000153 0.000138 df S 20.472855 5.915661 8.813258 0.000241 0.000066 -0.000549 df Au 20.881640 6.483771 13.191885 0.000331 -0.000225 -0.000295 df Au 19.881268 9.909462 19.367974 -0.000188 0.000430 -0.000163 df S 21.485240 6.158403 17.573275 -0.000081 -0.000341 0.000513 df Au 25.680318 25.003752 7.099683 -0.000167 -0.000170 -0.000627 df S 29.332358 26.828432 8.904965 0.000031 -0.000561 0.000188 df Au 28.679477 26.875108 13.295341 -0.000085 -0.000078 -0.000019 df Au 26.197534 24.270236 19.430821 0.000166 -0.000039 0.000233 df S 28.712647 27.516781 17.687120 0.000121 -0.000184 -0.000101 df Au 10.320963 21.691013 6.999032 -0.000031 0.000026 -0.000021 df S 6.945290 24.000469 8.761282 0.000315 -0.000716 -0.000232 df Au 7.137082 23.359425 13.149520 -0.000072 0.000005 0.000156 df Au 10.503293 22.498974 19.324109 -0.000116 -0.000122 0.000215 df S 6.462098 23.050823 17.521735 0.000373 0.000062 0.000033 df Au 18.904921 18.875530 13.212908 -0.000501 0.000128 0.000000 df C 6.480372 15.979468 5.516961 0.000204 0.000013 0.000493 df C 12.916750 6.111586 8.019293 -0.000628 -0.000235 -0.000042 df C 5.020862 15.574949 18.046530 -0.000089 -0.000232 0.000007 df C 13.498675 7.321256 20.858790 -0.000444 -0.000075 -0.000115 df C 5.462133 26.267817 18.354863 -0.000229 -0.000604 0.000049 df C 4.057846 22.281808 7.892430 -0.000116 0.000303 0.000072 df C 15.278117 21.680841 3.120610 0.000401 0.000435 -0.000636 df C 14.104020 19.116700 23.198181 0.000068 -0.000867 0.000580 df C 11.515199 29.206271 20.947727 0.000063 0.000100 0.000108 df C 22.950276 32.367141 18.710974 -0.000185 0.000463 0.000103 df C 22.714488 31.152139 5.691193 -0.000181 -0.000177 0.000532 df C 10.834584 30.463815 7.901896 0.000330 0.000394 -0.000090 df C 23.363446 20.641553 3.246103 0.000395 -0.000656 -0.000980 df C 29.201576 30.204999 8.095532 0.000508 0.000740 -0.000346 df C 31.984175 26.757620 18.559034 -0.000257 0.000503 -0.000055 df C 21.461905 22.746394 23.299600 0.000203 -0.000156 -0.000149 df C 31.529215 20.045764 20.981366 -0.000099 -0.000272 -0.000335 df C 28.591042 8.571301 18.704995 -0.000049 0.000076 -0.000226 df C 27.624064 9.666590 5.549646 -0.000085 0.000360 0.000788 df C 32.959369 20.248456 7.978760 0.000205 -0.000313 -0.000326 df C 18.306753 14.270700 3.177215 -0.000324 0.000133 -0.000497 df C 23.456264 4.334179 8.023739 -0.001092 -0.000135 0.000295 df C 19.211157 3.692031 18.447501 0.001340 0.000649 -0.000425 df C 20.964467 14.728104 23.234385 0.000401 0.000538 0.000663 df H 6.046531 14.331248 4.337220 0.000126 0.000109 0.000023 df H 7.997676 17.093730 4.656700 0.000108 0.000075 0.000080 df H 4.778164 17.141604 5.721568 0.000114 -0.000577 -0.000142 df H 12.164588 6.280364 9.937538 0.000480 -0.000033 -0.000440 df H 14.576153 4.868461 8.022743 -0.000181 -0.000025 0.000334 df H 11.467317 5.374081 6.734929 0.000249 0.000323 -0.000120 df H 3.926045 14.314187 19.273159 0.000492 0.000225 -0.000125 df H 5.104810 14.806613 16.127580 -0.000417 -0.000013 0.000342 df H 4.166507 17.463127 18.018502 0.000029 -0.000086 -0.000060 df H 14.465083 5.501664 20.638375 -0.000033 -0.000163 -0.000072 df H 11.793618 7.067690 22.011282 0.000205 0.000269 0.000455 df H 14.768324 8.687151 21.753970 -0.000001 -0.000079 -0.000371 df H 5.296757 26.378225 20.419238 -0.000161 0.000289 0.000053 df H 3.607380 26.592973 17.485755 -0.000090 0.000060 -0.000004 df H 6.817764 27.672951 17.663895 0.000356 0.000446 0.000011 df H 4.063251 20.377179 8.700255 0.000030 -0.000137 0.000070 df H 3.962556 22.193737 5.824483 -0.000033 0.000087 0.000365 df H 2.441143 23.355809 8.622355 -0.000102 -0.000089 -0.000190 df H 14.137601 22.277398 1.496407 0.000096 -0.000514 0.000066 df H 17.018299 20.764174 2.469091 -0.000341 -0.000066 0.000144 df H 15.760366 23.307165 4.301382 -0.000519 -0.000795 0.000140 df H 15.960511 18.690191 24.011533 -0.000594 0.000318 -0.000168 df H 13.528692 17.582321 21.940368 0.000266 0.000964 0.000127 df H 12.711557 19.366111 24.712181 0.000290 -0.000008 -0.000206 df H 12.038163 27.405942 21.823476 -0.000403 -0.000089 -0.000009 df H 9.455221 29.307562 20.740127 -0.000356 -0.000233 0.000319 df H 12.181262 30.787120 22.110852 0.000734 -0.000257 -0.000453 df H 22.423499 32.809973 16.760813 0.000372 0.000282 0.000604 df H 25.007967 32.165457 18.860339 -0.000345 0.000107 0.000466 df H 22.290382 33.863649 19.980873 0.000359 -0.000170 -0.000844 df H 21.482983 32.221424 4.416629 0.000591 -0.000470 0.000326 df H 23.092398 29.270301 4.912950 0.000203 -0.000369 0.000200 df H 24.494706 32.182607 5.937801 -0.000302 0.000255 -0.000537 df H 8.941092 29.620906 7.850970 -0.000124 0.000311 0.000046 df H 10.932126 32.083133 6.610817 -0.000028 -0.000051 0.000173 df H 11.278446 31.062915 9.831339 -0.000715 0.000204 -0.000263 df H 24.737663 21.305217 1.846222 -0.000428 0.000363 0.000845 df H 21.758803 19.739872 2.296050 0.000437 0.000718 0.000580 df H 24.247823 19.288952 4.535339 -0.000248 0.000130 -0.000173 df H 29.237285 30.373468 6.029895 -0.000291 0.000292 0.000213 df H 30.880115 31.109389 8.908518 -0.000069 -0.000114 -0.000165 df H 27.485839 31.073643 8.859012 -0.000438 -0.000038 -0.000196 df H 33.195061 28.305497 17.900885 0.000204 -0.000508 0.000422 df H 32.594277 24.977243 17.698149 0.000428 0.000134 -0.000103 df H 32.079282 26.629877 20.625284 -0.000082 -0.000247 -0.000277 df H 20.215419 21.320762 24.143762 0.000096 0.000104 0.000093 df H 20.349128 23.997545 22.085616 -0.000199 -0.000026 0.000311 df H 22.390875 23.838484 24.797045 0.000410 -0.000253 0.000162 df H 32.596320 21.804907 20.733183 0.000135 0.000379 0.000226 df H 32.643751 18.710394 22.113069 0.000008 -0.000298 0.000487 df H 29.733246 20.451914 21.926301 0.000201 0.000539 0.000483 df H 29.442848 8.923073 16.852695 0.000355 -0.000343 0.000406 df H 27.375442 6.893882 18.622692 0.000082 0.000145 0.000038 df H 30.074108 8.311431 20.130771 0.000024 0.000170 0.000197 df H 27.150802 7.660868 5.766521 0.000116 -0.000390 0.000089 df H 29.376092 9.853210 4.454427 0.000376 0.000194 -0.000098 df H 26.074410 10.655475 4.597439 -0.000563 0.000327 -0.000012 df H 33.133098 22.313858 7.928026 0.000010 -0.000209 -0.000095 df H 34.338680 19.385578 6.694540 -0.000021 0.000275 0.000128 df H 33.248124 19.559369 9.907057 -0.000039 0.000125 -0.000423 df H 18.308470 12.901806 1.622302 0.000272 0.000236 0.000176 df H 18.267530 16.199038 2.419811 -0.000083 -0.000123 -0.000012 df H 16.664420 13.970202 4.394240 0.000676 -0.000164 0.000022 df H 23.627853 4.269303 5.958726 0.000220 0.000108 0.000208 df H 23.369173 2.404371 8.776797 0.000112 0.000024 -0.000315 df H 25.061926 5.343989 8.853598 0.000152 0.000481 0.000356 df H 19.138624 3.587294 20.517703 -0.000221 0.000026 0.000282 df H 19.889829 1.892064 17.673931 -0.000209 0.000154 0.000134 df H 17.332485 4.112908 17.682764 -0.000733 0.000110 -0.000214 df H 22.554577 15.062480 21.958074 -0.000564 -0.000189 0.000060 df H 21.503491 13.374821 24.708602 -0.000197 -0.000212 -0.000316 df H 20.378602 16.521688 24.091785 0.000265 0.000001 -0.000072 df binding energy -20.8345291Ha -566.93662eV -13074.125kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.2897019Ha Electrostatic = 0.1986832Ha Exchange-correlation = 7.3436336Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3930662Ha ===================== Total DFT-D energy = -18979.0169391Ha Total Energy Binding E Time Iter Ef -18979.016939Ha -20.8345291Ha 246.4m 15 Df binding energy extrapolated to T=0K -20.8345291 Ha -566.93662 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 264 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.849792 11.150890 9.346980 2 S 7.611031 11.704917 11.367395 3 Au 8.388196 9.878936 4.635204 4 S 7.118970 10.227806 2.591247 5 Au 9.530193 12.844001 7.011758 6 Au 11.569264 14.084612 8.542845 7 Au 7.237934 13.379765 5.458642 8 Au 7.751074 8.168348 6.979716 9 Au 5.661139 9.319270 8.494604 10 Au 8.478723 5.907929 5.467808 11 Au 12.336103 11.909657 7.020022 12 Au 14.480409 10.761912 8.313404 13 Au 11.621038 14.226050 5.714902 14 Au 14.304396 10.742005 5.477907 15 Au 7.166498 11.074608 6.985532 16 S 4.333647 8.420416 10.284376 17 S 15.755875 10.306048 3.610236 18 Au 12.722945 8.972290 6.997858 19 Au 11.576772 10.366928 9.360119 20 S 12.658771 11.147864 11.393140 21 Au 10.704803 11.491642 4.636924 22 S 11.711683 12.389150 2.610233 23 Au 12.785197 6.591667 8.512546 24 S 11.202853 16.372588 4.657813 25 S 11.413542 15.533466 10.456239 26 Au 10.493276 7.004247 7.002198 27 S 14.073704 5.936950 10.446098 28 Au 12.862209 6.469716 5.691341 29 S 14.929522 5.805284 4.611832 30 S 16.429954 9.861648 9.439092 31 Au 8.384846 5.743784 8.293647 32 S 6.630808 4.439850 9.363133 33 S 7.378965 4.868435 3.595729 34 S 6.909310 14.838750 3.579319 35 Au 9.513440 8.401551 9.340109 36 S 9.647165 7.106075 11.395690 37 Au 10.944122 8.655008 4.638847 38 S 11.255869 7.349069 2.613497 39 Au 7.096512 13.497544 8.293589 40 Au 5.528397 9.297116 5.656681 41 S 3.900042 7.852126 4.592103 42 S 6.849358 15.641275 9.416241 43 Au 5.482782 6.435785 9.802948 44 Au 5.661598 6.373492 4.130120 45 Au 9.138539 15.588754 9.895931 46 Au 9.059521 15.587970 4.135539 47 Au 15.232756 7.904035 9.913879 48 Au 15.352999 8.065422 4.155050 49 Au 10.997422 5.296904 3.744233 50 S 10.833768 3.130433 4.663775 51 Au 11.050088 3.431064 6.980845 52 Au 10.520714 5.243861 10.249090 53 S 11.369500 3.258886 9.299377 54 Au 13.589439 13.231416 3.756990 55 S 15.522016 14.196995 4.712305 56 Au 15.176526 14.221695 7.035591 57 Au 13.863138 12.843256 10.282348 58 S 15.194079 14.561254 9.359621 59 Au 5.461618 11.478390 3.703728 60 S 3.675289 12.700501 4.636271 61 Au 3.776781 12.361275 6.958426 62 Au 5.558103 11.905944 10.225878 63 S 3.419595 12.197970 9.272103 64 Au 10.004053 9.988500 6.991970 65 C 3.429265 8.455970 2.919450 66 C 6.835250 3.234112 4.243627 67 C 2.656926 8.241908 9.549812 68 C 7.143191 3.874242 11.037996 69 C 2.890437 13.900330 9.712975 70 C 2.147320 11.791025 4.176494 71 C 8.084832 11.473007 1.651356 72 C 7.463526 10.116122 12.275949 73 C 6.093581 15.455293 11.085060 74 C 12.144763 17.127954 9.901421 75 C 12.019989 16.485002 3.011649 76 C 5.733415 16.120757 4.181503 77 C 12.363403 10.923039 1.717764 78 C 15.452808 15.983797 4.283971 79 C 16.925296 14.159523 9.821018 80 C 11.357151 12.036873 12.329617 81 C 16.684542 10.607761 11.102861 82 C 15.129728 4.535737 9.898257 83 C 14.618025 5.115339 2.936746 84 C 17.441347 10.715022 4.222178 85 C 9.687516 7.551729 1.681310 86 C 12.412520 2.293549 4.245980 87 C 10.166106 1.953739 9.761997 88 C 11.093918 7.793777 12.295107 89 H 3.199686 7.583770 2.295158 90 H 4.232188 9.045612 2.464219 91 H 2.528496 9.070946 3.027723 92 H 6.437223 3.323425 5.258719 93 H 7.713368 2.576279 4.245453 94 H 6.068243 2.843841 3.563971 95 H 2.077574 7.574741 10.198916 96 H 2.701349 7.835322 8.534348 97 H 2.204821 9.241089 9.534981 98 H 7.654592 2.911355 10.921358 99 H 6.240914 3.740061 11.647869 100 H 7.815061 4.597042 11.511705 101 H 2.802923 13.958756 10.805396 102 H 1.908943 14.072395 9.253063 103 H 3.607805 14.643895 9.347331 104 H 2.150180 10.783139 4.603977 105 H 2.096894 11.744420 3.082184 106 H 1.291797 12.359362 4.562754 107 H 7.481296 11.788691 0.791864 108 H 9.005696 10.987928 1.306587 109 H 8.340027 12.333621 2.276193 110 H 8.445939 9.890423 12.706356 111 H 7.159076 9.304163 11.610343 112 H 6.726666 10.248105 13.077123 113 H 6.370322 14.502600 11.548486 114 H 5.003487 15.508894 10.975202 115 H 6.446046 16.291842 11.700559 116 H 11.866004 17.362290 8.869440 117 H 13.233646 17.021227 9.980462 118 H 11.795562 17.919872 10.573423 119 H 11.368305 17.050843 2.337179 120 H 12.219971 15.489176 2.599821 121 H 12.962040 17.030302 3.142149 122 H 4.731422 15.674708 4.154554 123 H 5.785032 16.977663 3.498294 124 H 5.968297 16.437787 5.202520 125 H 13.090607 11.274235 0.976978 126 H 11.514263 10.445890 1.215017 127 H 12.831395 10.207274 2.399998 128 H 15.471705 16.072947 3.190883 129 H 16.341053 16.462380 4.714185 130 H 14.544880 16.443464 4.687987 131 H 17.566070 14.978624 9.472740 132 H 17.248149 13.217388 9.365457 133 H 16.975625 14.091924 10.914430 134 H 10.697539 11.282461 12.776329 135 H 10.768295 12.698954 11.687204 136 H 11.848741 12.614783 13.122031 137 H 17.249230 11.538660 10.971528 138 H 17.274329 9.901114 11.701732 139 H 15.734156 10.822687 11.602899 140 H 15.580484 4.721887 8.918062 141 H 14.486460 3.648085 9.854704 142 H 15.914533 4.398220 10.652745 143 H 14.367586 4.053957 3.051512 144 H 15.545158 5.214094 2.357181 145 H 13.797984 5.638635 2.432860 146 H 17.533280 11.807985 4.195330 147 H 18.171247 10.258406 3.542598 148 H 17.594149 10.350372 5.242589 149 H 9.688425 6.827341 0.858485 150 H 9.666760 8.572162 1.280509 151 H 8.818431 7.392713 2.325332 152 H 12.503321 2.259218 3.153222 153 H 12.366434 1.272338 4.644481 154 H 13.262200 2.827917 4.685123 155 H 10.127724 1.898314 10.857501 156 H 10.525244 1.001237 9.352642 157 H 9.171956 2.176457 9.357316 158 H 11.935368 7.970721 11.619712 159 H 11.379157 7.077651 13.075229 160 H 10.783892 8.742901 12.748824 ---------------------------------------------------------------------- Energy is -20.834529051 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.431 4.544 Dihedral: 7 39 9 40 -5.860 -5.496 Dihedral: 40 9 31 10 5.927 5.258 Dihedral: 10 31 23 28 -5.629 -5.341 Dihedral: 28 23 12 14 5.518 4.829 Dihedral: 14 12 6 13 -5.612 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658992 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 264 -18979.0169391 -0.0001390 0.001340 0.062770 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623117Ha -20.4407065Ha 1.44E-02 246.5m 1 Ef -18978.617160Ha -20.4347500Ha 1.13E-02 246.5m 2 Ef -18978.624790Ha -20.4423800Ha 2.49E-03 246.6m 3 Ef -18978.624110Ha -20.4417000Ha 1.25E-03 246.6m 4 Ef -18978.623996Ha -20.4415864Ha 8.44E-04 246.7m 5 Ef -18978.623955Ha -20.4415445Ha 5.52E-04 246.7m 6 Ef -18978.623953Ha -20.4415434Ha 9.08E-05 246.8m 7 Ef -18978.623973Ha -20.4415633Ha 3.80E-05 246.8m 8 Ef -18978.623977Ha -20.4415672Ha 1.86E-05 246.9m 9 Ef -18978.623979Ha -20.4415685Ha 1.05E-05 246.9m 10 Ef -18978.623980Ha -20.4415695Ha 5.85E-06 246.9m 11 Ef -18978.623980Ha -20.4415704Ha 2.56E-06 247.0m 12 Ef -18978.623981Ha -20.4415710Ha 1.07E-06 247.0m 13 Ef -18978.623981Ha -20.4415711Ha 6.35E-07 247.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16922Ha -4.605eV Energy of Lowest Unoccupied Molecular Orbital: -0.11497Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.721668 21.069005 17.665368 -0.000450 -0.000300 0.000164 df S 14.379938 22.120260 21.481027 0.000090 0.000088 -0.000639 df Au 15.849140 18.669462 8.759859 0.000228 0.000406 -0.000143 df S 13.457286 19.330105 4.894358 0.000491 0.000606 0.000194 df Au 18.010595 24.270619 13.250724 -0.000280 -0.000026 -0.000328 df Au 21.866271 26.611701 16.141190 0.000822 0.003252 -0.000411 df Au 13.676346 25.280223 10.317757 -0.001029 0.002738 -0.000758 df Au 14.644994 15.432647 13.190720 0.000105 -0.000521 -0.000310 df Au 10.696863 17.608803 16.049506 -0.002638 -0.000794 0.000024 df Au 16.028897 11.165831 10.333290 -0.001687 -0.002175 0.000111 df Au 23.311425 22.504042 13.268261 -0.000031 0.000064 0.000523 df Au 27.364387 20.337231 15.711563 -0.002714 0.000955 0.000069 df Au 21.960120 26.878613 10.797907 -0.001167 -0.003346 -0.000399 df Au 27.030061 20.300337 10.352919 0.002668 -0.000122 -0.000321 df Au 13.541281 20.924844 13.204010 0.000021 -0.000100 0.000392 df S 8.167836 15.917430 19.423300 0.000111 -0.000158 0.000355 df S 29.790736 19.483535 6.835472 -0.000464 -0.000532 0.000539 df Au 24.042867 16.959919 13.222921 0.000599 0.000595 -0.000871 df Au 21.875939 19.593559 17.687804 0.001127 0.000248 0.000055 df S 23.924163 21.065756 21.532247 -0.000561 -0.000207 0.000326 df Au 20.230385 21.713721 8.761842 -0.000324 0.000669 -0.000804 df S 22.136504 23.405094 4.930472 0.000027 -0.000588 -0.000574 df Au 24.163646 12.458917 16.083206 0.002703 -0.001629 0.000063 df S 21.160474 30.933768 8.803093 -0.000543 -0.000187 0.000653 df S 21.586757 29.371329 19.746587 0.000120 -0.000524 0.000703 df Au 19.830301 13.237053 13.231397 -0.000197 0.000294 -0.000391 df S 26.603122 11.191079 19.725278 -0.000117 -0.000277 0.000236 df Au 24.304634 12.228182 10.750952 -0.001923 0.001760 -0.000317 df S 28.211819 10.977723 8.712690 -0.000224 -0.000670 -0.000339 df S 31.040857 18.622206 17.842564 0.000248 -0.000288 -0.000380 df Au 15.845069 10.852679 15.673684 0.001267 0.001903 0.000488 df S 12.522469 8.403038 17.695015 -0.000349 0.000146 0.000014 df S 13.946222 9.177728 6.810156 0.000303 0.000431 -0.000039 df S 13.036411 28.053427 6.781657 0.000788 -0.000757 0.000387 df Au 17.978035 15.875664 17.647413 -0.000472 -0.000761 0.000004 df S 18.229116 13.433305 21.536441 -0.000418 0.000099 -0.000270 df Au 20.680329 16.356365 8.767876 0.000054 -0.000132 -0.000289 df S 21.269437 13.890796 4.936585 -0.000167 0.000093 0.000072 df Au 13.411325 25.504844 15.675360 0.001179 -0.002841 0.000325 df Au 10.448781 17.568876 10.688309 0.002537 0.000940 -0.000882 df S 7.378969 14.829764 8.671973 0.000013 0.000167 0.000070 df S 12.956317 29.557583 17.795067 0.000837 0.000718 -0.000278 df Au 10.342826 12.166465 18.517776 -0.000303 -0.000202 0.000589 df Au 10.705387 12.031746 7.810509 0.000299 -0.000043 -0.000121 df Au 17.284901 29.467413 18.696303 -0.000917 -0.000036 0.000426 df Au 17.103002 29.461053 7.826294 0.000145 -0.000145 -0.000525 df Au 28.787237 14.914436 18.729603 -0.000896 -0.000598 -0.000021 df Au 29.027561 15.250634 7.860999 0.000197 0.000731 -0.000519 df Au 20.784646 10.010688 7.071374 -0.000020 -0.000090 0.000083 df S 20.477062 5.914740 8.810494 0.000601 -0.000421 -0.000454 df Au 20.878450 6.489642 13.189081 0.000314 -0.000232 -0.000156 df Au 19.881098 9.914272 19.367370 -0.000071 0.000313 -0.000216 df S 21.482246 6.164235 17.568820 -0.000305 -0.000595 0.000450 df Au 25.679452 25.004691 7.097687 -0.000148 -0.000118 -0.000561 df S 29.326626 26.836028 8.899570 -0.000141 -0.000831 -0.000067 df Au 28.676944 26.875075 13.291759 -0.000158 -0.000044 0.000204 df Au 26.199169 24.267752 19.429657 0.000121 -0.000217 0.000283 df S 28.717295 27.512466 17.682033 -0.000034 0.000059 -0.000489 df Au 10.320487 21.686500 6.996596 -0.000036 -0.000051 0.000040 df S 6.941493 23.991122 8.758336 0.000272 -0.000708 -0.000244 df Au 7.139234 23.354564 13.146311 0.000019 -0.000002 -0.000058 df Au 10.502519 22.502657 19.324577 -0.000003 -0.000085 0.000237 df S 6.463245 23.055650 17.521036 0.000448 -0.000105 0.000270 df Au 18.905063 18.875300 13.212595 -0.000276 0.000131 -0.000062 df C 6.497280 15.964765 5.502988 -0.000159 0.000213 -0.000271 df C 12.913914 6.100649 8.064083 -0.000326 -0.000092 -0.000199 df C 5.007892 15.584273 18.012513 0.000164 -0.000095 0.000151 df C 13.488577 7.344991 20.866395 -0.000731 0.000043 -0.000286 df C 5.466060 26.276793 18.346089 -0.000260 -0.000097 0.000204 df C 4.056715 22.266383 7.893397 -0.000116 0.000224 0.000003 df C 15.277891 21.683410 3.115817 0.000176 0.000275 -0.000551 df C 14.099637 19.119491 23.199127 0.000100 -0.000427 0.000297 df C 11.535683 29.205530 20.953474 0.000008 0.000211 0.000124 df C 22.965870 32.376361 18.675574 -0.000139 -0.000043 0.000203 df C 22.693944 31.141473 5.684625 -0.000096 -0.000001 0.000161 df C 10.819282 30.468405 7.946905 0.000279 0.000099 -0.000292 df C 23.370276 20.635420 3.250109 0.000260 -0.000151 -0.000464 df C 29.186969 30.215057 8.098366 0.000480 0.000844 -0.000388 df C 31.989162 26.740361 18.550674 0.000119 0.000351 0.000073 df C 21.467982 22.747727 23.307086 0.000028 0.000044 0.000026 df C 31.512495 20.024313 20.995063 0.000200 -0.000406 -0.000267 df C 28.596983 8.550074 18.665311 0.000026 -0.000112 -0.000197 df C 27.627150 9.688907 5.540988 0.000061 0.000427 0.000984 df C 32.968052 20.260452 8.011467 -0.000067 -0.000288 -0.000416 df C 18.306373 14.270901 3.173453 -0.000386 0.000176 -0.000514 df C 23.465199 4.345087 8.028666 -0.001601 0.000160 0.000469 df C 19.206134 3.703243 18.442287 0.001389 0.000842 -0.000497 df C 20.965505 14.727666 23.235301 0.000220 0.000387 0.000427 df H 6.053680 14.312680 4.333739 0.000255 0.000238 0.000242 df H 8.024609 17.062775 4.640646 0.000132 -0.000008 0.000188 df H 4.803684 17.139653 5.702592 0.000173 -0.000687 -0.000100 df H 12.177176 6.286504 9.989020 0.000262 0.000097 0.000313 df H 14.568462 4.849410 8.062672 0.000083 -0.000285 0.000293 df H 11.450077 5.359375 6.794979 -0.000241 0.000046 -0.000547 df H 3.904623 14.316972 19.227296 0.000262 -0.000085 0.000169 df H 5.106258 14.823872 16.089722 -0.000419 -0.000150 -0.000081 df H 4.152920 17.473223 17.984663 -0.000090 0.000220 -0.000132 df H 14.488049 5.539933 20.650237 0.000290 -0.000971 -0.000207 df H 11.777767 7.059846 22.006387 -0.000340 0.000115 0.000720 df H 14.728865 8.734785 21.772176 0.000565 0.000653 -0.000065 df H 5.296114 26.388346 20.408738 -0.000099 0.000202 -0.000378 df H 3.614478 26.603373 17.472391 0.000094 0.000051 0.000085 df H 6.825189 27.677956 17.657418 0.000076 0.000185 0.000163 df H 4.065743 20.362633 8.702310 0.000009 0.000005 0.000005 df H 3.961258 22.176301 5.825952 0.000036 0.000060 0.000506 df H 2.438181 23.337485 8.623689 -0.000133 -0.000103 -0.000148 df H 14.143997 22.265566 1.481271 0.000102 -0.000455 -0.000101 df H 17.027256 20.773910 2.478717 -0.000318 -0.000052 0.000144 df H 15.745369 23.318376 4.290657 -0.000466 -0.000798 0.000136 df H 15.955882 18.693357 24.016254 -0.000253 0.000240 0.000019 df H 13.526082 17.583279 21.940905 0.000141 0.000704 -0.000080 df H 12.704432 19.367666 24.712310 0.000047 -0.000032 0.000078 df H 12.085614 27.416454 21.838422 -0.000235 -0.000463 0.000127 df H 9.473430 29.279141 20.749430 -0.000611 -0.000270 0.000332 df H 12.185028 30.803165 22.104204 0.000773 0.000015 -0.000488 df H 22.447468 32.799174 16.716965 0.000220 0.000411 0.000089 df H 25.024094 32.180735 18.837774 -0.000054 0.000022 0.000544 df H 22.295218 33.884324 19.928795 0.000123 0.000106 -0.000458 df H 21.463953 32.223749 4.420043 0.000559 -0.000556 0.000402 df H 23.050237 29.257234 4.902466 0.000124 -0.000442 0.000318 df H 24.485189 32.154488 5.925629 -0.000138 0.000278 -0.000522 df H 8.924274 29.629130 7.891723 -0.000126 0.000375 0.000097 df H 10.915133 32.103192 6.673586 -0.000104 0.000294 0.000031 df H 11.267283 31.045227 9.883164 -0.000691 0.000171 -0.000015 df H 24.747343 21.297635 1.851309 -0.000366 0.000438 0.000645 df H 21.768392 19.732343 2.294891 0.000293 0.000587 0.000419 df H 24.251326 19.281125 4.540630 -0.000232 -0.000035 -0.000105 df H 29.222618 30.387272 6.033530 -0.000307 0.000249 0.000400 df H 30.862607 31.123823 8.912762 -0.000060 0.000012 -0.000191 df H 27.468699 31.077923 8.862564 -0.000391 -0.000034 -0.000246 df H 33.202047 28.287671 17.894511 0.000129 -0.000382 0.000378 df H 32.591588 24.959854 17.683813 0.000370 0.000027 -0.000211 df H 32.084251 26.608131 20.616998 -0.000121 -0.000246 -0.000126 df H 20.222816 21.321832 24.151492 0.000257 0.000205 0.000035 df H 20.354422 24.000041 22.095440 -0.000164 -0.000102 0.000374 df H 22.399580 23.836715 24.804676 0.000344 -0.000356 0.000128 df H 32.552112 21.802087 20.752128 0.000383 0.000811 0.000205 df H 32.652052 18.696552 22.112755 0.000267 -0.000612 0.000613 df H 29.711068 20.397143 21.947333 -0.000537 0.000742 0.000685 df H 29.444586 8.916133 16.813663 0.000371 -0.000321 0.000376 df H 27.383232 6.871883 18.573887 0.000165 0.000115 0.000013 df H 30.082618 8.282081 20.086514 -0.000100 0.000218 0.000174 df H 27.121025 7.689530 5.751224 0.000095 -0.000605 0.000194 df H 29.391879 9.849414 4.461395 0.000584 0.000130 -0.000077 df H 26.100076 10.705075 4.578987 -0.000822 0.000622 -0.000218 df H 33.141377 22.326415 7.959861 0.000070 -0.000028 -0.000089 df H 34.358589 19.396919 6.738317 0.000237 0.000188 -0.000007 df H 33.244235 19.573451 9.943076 -0.000002 0.000024 -0.000219 df H 18.311029 12.902257 1.618560 0.000296 0.000289 0.000217 df H 18.265519 16.198732 2.415524 -0.000077 -0.000216 -0.000015 df H 16.663657 13.968431 4.389167 0.000731 -0.000171 -0.000028 df H 23.642037 4.278002 5.963208 0.000228 0.000101 -0.000098 df H 23.382817 2.415266 8.783543 -0.000020 -0.000084 -0.000257 df H 25.066026 5.361844 8.861526 0.000306 0.000654 0.000479 df H 19.136560 3.595102 20.511658 -0.000228 0.000057 -0.000003 df H 19.878156 1.903415 17.664913 -0.000336 0.000417 0.000212 df H 17.327584 4.128120 17.682447 -0.000378 0.000005 -0.000066 df H 22.557583 15.059560 21.959418 -0.000332 -0.000107 -0.000115 df H 21.500400 13.373863 24.711726 -0.000176 -0.000351 -0.000068 df H 20.382314 16.522473 24.093196 0.000189 0.000099 0.000028 df binding energy -20.8346515Ha -566.93995eV -13074.202kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.3511870Ha Electrostatic = 0.2621598Ha Exchange-correlation = 7.3415337Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3930803Ha ===================== Total DFT-D energy = -18979.0170615Ha Total Energy Binding E Time Iter Ef -18979.017062Ha -20.8346515Ha 247.3m 15 Df binding energy extrapolated to T=0K -20.8346515 Ha -566.93995 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 265 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.848725 11.149237 9.348110 2 S 7.609536 11.705538 11.367270 3 Au 8.387004 9.879454 4.635518 4 S 7.121289 10.229051 2.589983 5 Au 9.530797 12.843458 7.011981 6 Au 11.571132 14.082306 8.541550 7 Au 7.237210 13.377718 5.459922 8 Au 7.749797 8.166605 6.980228 9 Au 5.660536 9.318177 8.493033 10 Au 8.482127 5.908703 5.468141 11 Au 12.335875 11.908626 7.021261 12 Au 14.480610 10.761999 8.314201 13 Au 11.620795 14.223549 5.714006 14 Au 14.303692 10.742476 5.478529 15 Au 7.165737 11.072950 6.987261 16 S 4.322233 8.423141 10.278368 17 S 15.764578 10.310243 3.617176 18 Au 12.722937 8.974802 6.997268 19 Au 11.576248 10.368465 9.359983 20 S 12.660122 11.147518 11.394375 21 Au 10.705459 11.490407 4.636567 22 S 11.714134 12.385442 2.609093 23 Au 12.786851 6.592975 8.510866 24 S 11.197641 16.369445 4.658396 25 S 11.423220 15.542638 10.449444 26 Au 10.493743 7.004747 7.001754 27 S 14.077766 5.922064 10.438168 28 Au 12.861458 6.470875 5.689159 29 S 14.929051 5.809161 4.610557 30 S 16.426114 9.854447 9.441878 31 Au 8.384849 5.742990 8.294156 32 S 6.626605 4.446696 9.363799 33 S 7.380023 4.856644 3.603780 34 S 6.898572 14.845234 3.588698 35 Au 9.513566 8.401039 9.338609 36 S 9.646433 7.108599 11.396594 37 Au 10.943559 8.655416 4.639760 38 S 11.255302 7.350693 2.612328 39 Au 7.096967 13.496582 8.295043 40 Au 5.529257 9.297049 5.656010 41 S 3.904782 7.847573 4.589010 42 S 6.856188 15.641199 9.416744 43 Au 5.473188 6.438216 9.799185 44 Au 5.665047 6.366926 4.133143 45 Au 9.146776 15.593484 9.893658 46 Au 9.050519 15.590118 4.141497 47 Au 15.233550 7.892380 9.911279 48 Au 15.360724 8.070288 4.159861 49 Au 10.998761 5.297428 3.742010 50 S 10.835994 3.129946 4.662313 51 Au 11.048400 3.434171 6.979361 52 Au 10.520624 5.246407 10.248771 53 S 11.367915 3.261973 9.297019 54 Au 13.588981 13.231913 3.755934 55 S 15.518982 14.201014 4.709450 56 Au 15.175185 14.221677 7.033696 57 Au 13.864003 12.841941 10.281732 58 S 15.196538 14.558970 9.356929 59 Au 5.461367 11.476001 3.702439 60 S 3.673280 12.695555 4.634712 61 Au 3.777920 12.358703 6.956728 62 Au 5.557694 11.907893 10.226126 63 S 3.420202 12.200525 9.271733 64 Au 10.004128 9.988378 6.991804 65 C 3.438212 8.448190 2.912056 66 C 6.833749 3.228324 4.267329 67 C 2.650062 8.246842 9.531811 68 C 7.137848 3.886802 11.042020 69 C 2.892514 13.905080 9.708332 70 C 2.146721 11.782862 4.177006 71 C 8.084712 11.474367 1.648819 72 C 7.461206 10.117599 12.276449 73 C 6.104420 15.454901 11.088101 74 C 12.153015 17.132832 9.882688 75 C 12.009118 16.479358 3.008174 76 C 5.725317 16.123185 4.205321 77 C 12.367018 10.919794 1.719884 78 C 15.445079 15.989120 4.285471 79 C 16.927936 14.150390 9.816594 80 C 11.360367 12.037579 12.333579 81 C 16.675694 10.596410 11.110109 82 C 15.132872 4.524504 9.877257 83 C 14.619658 5.127149 2.932164 84 C 17.445942 10.721370 4.239486 85 C 9.687315 7.551836 1.679319 86 C 12.417249 2.299321 4.248587 87 C 10.163448 1.959672 9.759238 88 C 11.094467 7.793545 12.295592 89 H 3.203469 7.573944 2.293316 90 H 4.246440 9.029232 2.455724 91 H 2.542000 9.069914 3.017682 92 H 6.443884 3.326675 5.285962 93 H 7.709298 2.566197 4.266582 94 H 6.059120 2.836059 3.595748 95 H 2.066238 7.576215 10.174647 96 H 2.702115 7.844455 8.514314 97 H 2.197631 9.246431 9.517074 98 H 7.666746 2.931606 10.927635 99 H 6.232526 3.735910 11.645278 100 H 7.794180 4.622249 11.521339 101 H 2.802583 13.964112 10.799839 102 H 1.912700 14.077899 9.245991 103 H 3.611735 14.646543 9.343903 104 H 2.151499 10.775441 4.605064 105 H 2.096208 11.735193 3.082961 106 H 1.290230 12.349665 4.563460 107 H 7.484681 11.782430 0.783855 108 H 9.010436 10.993080 1.311681 109 H 8.332091 12.339553 2.270518 110 H 8.443489 9.892099 12.708854 111 H 7.157694 9.304671 11.610627 112 H 6.722896 10.248927 13.077191 113 H 6.395431 14.508163 11.556395 114 H 5.013123 15.493854 10.980126 115 H 6.448039 16.300333 11.697041 116 H 11.878689 17.356575 8.846237 117 H 13.242180 17.029312 9.968521 118 H 11.798121 17.930812 10.545864 119 H 11.358235 17.052074 2.338986 120 H 12.197660 15.482262 2.594273 121 H 12.957004 17.015422 3.135708 122 H 4.722522 15.679060 4.176120 123 H 5.776039 16.988277 3.531510 124 H 5.962389 16.428427 5.229945 125 H 13.095730 11.270223 0.979670 126 H 11.519337 10.441906 1.214404 127 H 12.833249 10.203132 2.402798 128 H 15.463943 16.080252 3.192807 129 H 16.331788 16.470018 4.716431 130 H 14.535809 16.445729 4.689867 131 H 17.569767 14.969191 9.469367 132 H 17.246725 13.208186 9.357871 133 H 16.978255 14.080417 10.910046 134 H 10.701454 11.283028 12.780419 135 H 10.771096 12.700275 11.692403 136 H 11.853347 12.613846 13.126069 137 H 17.225836 11.537168 10.981553 138 H 17.278722 9.893789 11.701566 139 H 15.722420 10.793703 11.614028 140 H 15.581404 4.718214 8.897407 141 H 14.490582 3.636444 9.828877 142 H 15.919036 4.382689 10.629326 143 H 14.351829 4.069124 3.043417 144 H 15.553512 5.212086 2.360868 145 H 13.811565 5.664881 2.423096 146 H 17.537662 11.814630 4.212177 147 H 18.181782 10.264408 3.565764 148 H 17.592092 10.357824 5.261649 149 H 9.689779 6.827580 0.856505 150 H 9.665697 8.572000 1.278240 151 H 8.818027 7.391775 2.322647 152 H 12.510827 2.263821 3.155594 153 H 12.373654 1.278104 4.648051 154 H 13.264370 2.837366 4.689318 155 H 10.126631 1.902446 10.854302 156 H 10.519067 1.007244 9.347869 157 H 9.169363 2.184507 9.357148 158 H 11.936959 7.969176 11.620423 159 H 11.377522 7.077144 13.076882 160 H 10.785856 8.743316 12.749571 ---------------------------------------------------------------------- Energy is -20.834651499 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.451 4.544 Dihedral: 7 39 9 40 -5.824 -5.496 Dihedral: 40 9 31 10 5.966 5.258 Dihedral: 10 31 23 28 -5.640 -5.341 Dihedral: 28 23 12 14 5.494 4.829 Dihedral: 14 12 6 13 -5.586 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658992 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 265 -18979.0170615 -0.0001224 0.001601 0.015535 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623820Ha -20.4414104Ha 1.44E-02 247.4m 1 Ef -18978.617221Ha -20.4348114Ha 1.13E-02 247.5m 2 Ef -18978.624814Ha -20.4424036Ha 2.49E-03 247.5m 3 Ef -18978.624127Ha -20.4417168Ha 1.21E-03 247.6m 4 Ef -18978.624019Ha -20.4416085Ha 8.10E-04 247.6m 5 Ef -18978.623984Ha -20.4415741Ha 5.52E-04 247.7m 6 Ef -18978.623987Ha -20.4415767Ha 9.07E-05 247.7m 7 Ef -18978.624007Ha -20.4415970Ha 3.82E-05 247.7m 8 Ef -18978.624011Ha -20.4416011Ha 1.86E-05 247.8m 9 Ef -18978.624013Ha -20.4416025Ha 1.05E-05 247.8m 10 Ef -18978.624013Ha -20.4416033Ha 6.28E-06 247.9m 11 Ef -18978.624014Ha -20.4416043Ha 2.62E-06 247.9m 12 Ef -18978.624015Ha -20.4416048Ha 1.13E-06 248.0m 13 Ef -18978.624015Ha -20.4416050Ha 6.74E-07 248.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16927Ha -4.606eV Energy of Lowest Unoccupied Molecular Orbital: -0.11501Ha -3.130eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.718000 21.067033 17.665988 -0.000403 -0.000474 0.000207 df S 14.374547 22.119838 21.481556 -0.000211 0.000016 -0.000532 df Au 15.843795 18.663767 8.762038 -0.000004 0.000322 -0.000161 df S 13.458788 19.333684 4.894255 0.000662 0.000732 0.000192 df Au 18.014280 24.270744 13.250286 0.000078 0.000123 -0.000355 df Au 21.872797 26.606496 16.135865 0.000875 0.002860 -0.000828 df Au 13.675240 25.279897 10.322949 -0.001067 0.002778 -0.000705 df Au 14.640637 15.426044 13.194968 -0.000182 -0.000559 -0.000147 df Au 10.696241 17.606894 16.045541 -0.002426 -0.000723 -0.000501 df Au 16.037644 11.165137 10.332753 -0.001519 -0.002146 0.000175 df Au 23.311652 22.501017 13.268942 -0.000163 0.000125 0.000697 df Au 27.363381 20.336007 15.712408 -0.002959 0.000960 -0.000181 df Au 21.963949 26.873346 10.795600 -0.001078 -0.003583 -0.000193 df Au 27.032179 20.295844 10.357273 0.002634 -0.000192 -0.000125 df Au 13.538295 20.921834 13.205378 -0.000351 -0.000505 0.000418 df S 8.165346 15.921295 19.422662 0.000136 0.000012 0.000573 df S 29.793352 19.487412 6.838305 -0.000513 -0.000592 0.000443 df Au 24.041117 16.963739 13.227545 0.000531 0.001077 -0.000786 df Au 21.870657 19.598060 17.686020 0.000840 0.000227 -0.000381 df S 23.925297 21.068115 21.532725 -0.000208 -0.000289 0.000358 df Au 20.231653 21.704556 8.765473 -0.000282 0.000369 -0.000545 df S 22.144106 23.400785 4.936834 0.000504 -0.000764 -0.000770 df Au 24.161133 12.458816 16.084458 0.002697 -0.001693 0.000139 df S 21.159555 30.929323 8.801318 -0.000365 -0.000146 0.000652 df S 21.596434 29.375533 19.736356 0.000203 0.000237 0.000504 df Au 19.831439 13.237372 13.231836 -0.000179 0.000299 -0.000514 df S 26.603500 11.186427 19.720610 -0.000153 -0.000166 0.000095 df Au 24.303368 12.228366 10.752223 -0.002000 0.001656 -0.000240 df S 28.209710 10.980677 8.711515 -0.000446 -0.000703 -0.000209 df S 31.040682 18.617208 17.842058 0.000137 -0.000610 -0.000715 df Au 15.849947 10.847951 15.672793 0.001195 0.001834 0.000429 df S 12.520793 8.409922 17.692651 -0.000546 0.000790 -0.000436 df S 13.948958 9.172746 6.816380 0.000325 0.000324 -0.000031 df S 13.029021 28.055289 6.788810 0.000656 -0.000414 0.000551 df Au 17.979200 15.877067 17.645406 -0.000421 -0.000479 -0.000290 df S 18.231072 13.432897 21.537505 -0.000472 0.000369 0.000204 df Au 20.680055 16.355930 8.773125 0.000030 0.000192 0.000119 df S 21.268629 13.891101 4.936200 -0.000168 0.000106 -0.000212 df Au 13.413838 25.502502 15.678001 0.001115 -0.002865 0.000292 df Au 10.449995 17.568856 10.691232 0.002955 0.001209 -0.000352 df S 7.381680 14.824070 8.669336 0.000255 -0.000372 0.000407 df S 12.959497 29.556487 17.796538 0.000457 0.000696 -0.000470 df Au 10.340507 12.167867 18.513633 -0.000075 -0.000743 0.000405 df Au 10.706808 12.028951 7.810553 0.000054 0.000177 -0.000060 df Au 17.293075 29.466630 18.696149 -0.000416 -0.000116 0.000578 df Au 17.097108 29.459240 7.830829 -0.000163 -0.000263 -0.000493 df Au 28.789721 14.909243 18.729190 -0.000843 -0.000561 0.000027 df Au 29.031569 15.254503 7.863976 0.000315 0.000907 -0.000485 df Au 20.787680 10.009701 7.070924 0.000143 0.000086 -0.000014 df S 20.478686 5.911123 8.813688 0.000895 -0.001021 -0.000174 df Au 20.877512 6.489213 13.191370 0.000259 -0.000221 0.000105 df Au 19.884964 9.911175 19.369096 0.000156 0.000061 -0.000298 df S 21.482431 6.162036 17.567520 -0.000405 -0.000587 0.000163 df Au 25.684268 25.003476 7.102929 -0.000062 0.000000 -0.000338 df S 29.326352 26.839146 8.900627 -0.000444 -0.000807 -0.000372 df Au 28.675192 26.878754 13.292736 -0.000246 -0.000015 0.000372 df Au 26.198375 24.269124 19.428072 -0.000001 -0.000405 0.000342 df S 28.717085 27.516899 17.680455 -0.000187 0.000391 -0.000972 df Au 10.320826 21.686745 6.998333 0.000043 -0.000171 0.000070 df S 6.939301 23.993642 8.756477 0.000128 -0.000509 -0.000128 df Au 7.142542 23.356377 13.143194 0.000181 -0.000010 -0.000303 df Au 10.501198 22.502912 19.323151 0.000178 -0.000056 0.000217 df S 6.463134 23.057194 17.519432 0.000474 -0.000255 0.000521 df Au 18.904946 18.873100 13.212834 0.000191 0.000070 -0.000119 df C 6.497070 15.963009 5.497492 -0.000399 0.000503 -0.001401 df C 12.917381 6.098588 8.076428 -0.000206 0.000215 -0.000067 df C 5.008397 15.587964 18.003020 0.000369 -0.000044 0.000243 df C 13.484665 7.351681 20.868446 -0.000088 -0.000141 0.000407 df C 5.466882 26.280122 18.344432 -0.000316 0.000743 0.000315 df C 4.056244 22.264384 7.893006 -0.000154 0.000075 -0.000019 df C 15.277720 21.685959 3.115584 -0.000029 0.000107 -0.000400 df C 14.098728 19.119979 23.197461 0.000134 0.000571 -0.000263 df C 11.537704 29.206024 20.955629 -0.000379 -0.000048 0.000470 df C 22.971283 32.377576 18.663372 -0.000156 -0.000343 0.000238 df C 22.689807 31.142779 5.680072 0.000331 -0.000147 -0.000331 df C 10.814655 30.467527 7.958990 0.000317 0.000156 -0.000392 df C 23.369892 20.633393 3.254347 -0.000093 0.000598 0.000478 df C 29.185927 30.217034 8.101165 0.000190 0.000538 -0.000170 df C 31.990546 26.738418 18.549718 0.000648 -0.000023 0.000270 df C 21.467154 22.751164 23.307656 -0.000203 0.000344 0.000309 df C 31.510014 20.020733 20.998403 0.000449 0.000449 0.001048 df C 28.594073 8.545530 18.653532 0.000133 -0.000315 -0.000161 df C 27.629459 9.694590 5.536294 -0.000218 0.000032 -0.000471 df C 32.967775 20.264837 8.021403 -0.000353 -0.000262 -0.000402 df C 18.305248 14.270883 3.174739 -0.000215 0.000127 -0.000319 df C 23.466226 4.345944 8.029022 -0.001475 0.000595 0.000408 df C 19.204881 3.702389 18.440911 0.000726 0.000732 -0.000335 df C 20.967147 14.726683 23.233288 -0.000216 0.000010 -0.000115 df H 6.048991 14.311655 4.330991 0.000328 0.000482 0.000486 df H 8.027750 17.056263 4.638422 -0.000103 -0.000251 0.000505 df H 4.807453 17.141849 5.701444 0.000286 -0.000780 -0.000102 df H 12.180790 6.286150 10.001681 0.000166 0.000079 0.000423 df H 14.571126 4.845080 8.074242 0.000251 -0.000490 0.000238 df H 11.452203 5.356652 6.808160 -0.000363 0.000006 -0.000708 df H 3.901670 14.319280 19.215726 0.000049 -0.000376 0.000537 df H 5.116146 14.828017 16.079315 -0.000260 -0.000229 -0.000493 df H 4.152012 17.477529 17.970709 -0.000272 0.000579 -0.000228 df H 14.489560 5.551487 20.653803 -0.000190 -0.000589 -0.000057 df H 11.773271 7.055761 22.003584 -0.000049 -0.000073 0.000632 df H 14.713892 8.747558 21.776413 0.000182 0.000436 -0.000325 df H 5.301076 26.388948 20.405941 0.000004 0.000053 -0.000896 df H 3.614983 26.605710 17.473593 0.000404 -0.000032 0.000240 df H 6.825081 27.678633 17.654615 -0.000326 -0.000279 0.000393 df H 4.066032 20.363018 8.706250 -0.000024 0.000164 -0.000045 df H 3.963348 22.168923 5.825573 0.000109 -0.000015 0.000452 df H 2.436556 23.335653 8.620852 -0.000152 -0.000097 -0.000054 df H 14.147834 22.267652 1.478785 0.000403 -0.000390 0.000000 df H 17.027942 20.779231 2.479303 -0.000546 0.000204 0.000169 df H 15.745828 23.323378 4.285288 -0.000441 -0.000969 -0.000236 df H 15.957255 18.694370 24.015175 0.000359 0.000041 0.000320 df H 13.525810 17.578794 21.941392 -0.000084 0.000076 -0.000380 df H 12.703406 19.363807 24.713588 -0.000324 -0.000065 0.000477 df H 12.098273 27.422614 21.842963 -0.000159 -0.000189 -0.000100 df H 9.476738 29.270582 20.749442 -0.000160 -0.000110 0.000393 df H 12.175943 30.809982 22.103118 0.000530 -0.000052 -0.000535 df H 22.450243 32.797263 16.704983 0.000177 0.000236 0.000126 df H 25.030381 32.186905 18.824711 0.000070 0.000045 0.000517 df H 22.296181 33.881989 19.918491 -0.000026 -0.000090 -0.000285 df H 21.458066 32.231174 4.421513 0.000295 -0.000482 0.000326 df H 23.038323 29.259234 4.896380 -0.000008 -0.000112 0.000648 df H 24.484378 32.148737 5.924203 -0.000099 0.000204 -0.000394 df H 8.918702 29.630757 7.907258 -0.000096 0.000483 0.000093 df H 10.908925 32.102563 6.687445 -0.000111 -0.000012 0.000185 df H 11.268898 31.040503 9.894149 -0.000605 -0.000024 -0.000253 df H 24.744432 21.292373 1.849119 -0.000106 0.000463 0.000199 df H 21.766129 19.730704 2.298271 0.000052 0.000305 0.000037 df H 24.253254 19.273370 4.538707 -0.000122 -0.000300 -0.000043 df H 29.220563 30.388895 6.036190 -0.000279 0.000201 0.000388 df H 30.862079 31.128099 8.913396 0.000037 0.000205 -0.000156 df H 27.469411 31.081605 8.865976 -0.000172 -0.000026 -0.000307 df H 33.201476 28.286314 17.889052 0.000064 -0.000024 0.000192 df H 32.585010 24.955841 17.681268 0.000176 -0.000110 -0.000329 df H 32.085162 26.608367 20.616903 -0.000168 -0.000234 0.000177 df H 20.222574 21.323805 24.149127 0.000401 0.000287 -0.000054 df H 20.354873 24.002831 22.095046 -0.000078 -0.000204 0.000461 df H 22.396047 23.839182 24.806645 0.000163 -0.000462 0.000006 df H 32.543158 21.798266 20.755279 -0.000038 -0.000209 0.000344 df H 32.653515 18.696942 22.111992 -0.000082 -0.000027 0.000118 df H 29.706855 20.383725 21.944819 0.000111 0.000475 0.000066 df H 29.436898 8.914719 16.800681 0.000262 -0.000298 0.000466 df H 27.381038 6.867465 18.562571 0.000330 0.000223 0.000018 df H 30.081681 8.276404 20.071395 -0.000326 0.000259 0.000046 df H 27.118860 7.700491 5.745138 0.000573 0.000774 0.000007 df H 29.393541 9.846677 4.462266 -0.000614 -0.000202 0.000549 df H 26.110605 10.714677 4.575726 0.000338 -0.000123 0.000571 df H 33.143425 22.331342 7.971832 0.000160 0.000198 -0.000092 df H 34.360701 19.400931 6.750252 0.000314 0.000083 -0.000109 df H 33.240460 19.575146 9.953077 0.000031 -0.000083 -0.000069 df H 18.309499 12.902316 1.619355 0.000295 0.000242 0.000130 df H 18.265035 16.198598 2.415778 -0.000091 -0.000164 -0.000046 df H 16.660382 13.970015 4.388626 0.000552 -0.000132 -0.000062 df H 23.637052 4.275018 5.962785 0.000128 0.000137 -0.000285 df H 23.385784 2.417687 8.790021 -0.000222 -0.000244 -0.000071 df H 25.065803 5.367089 8.857732 0.000109 0.000640 0.000519 df H 19.139123 3.592941 20.508897 -0.000152 0.000138 -0.000470 df H 19.874814 1.904265 17.659740 -0.000374 0.000659 0.000244 df H 17.328376 4.130669 17.683939 0.000321 -0.000113 0.000147 df H 22.562256 15.061217 21.959456 0.000132 0.000066 -0.000350 df H 21.501905 13.375811 24.714294 -0.000115 -0.000502 0.000331 df H 20.381595 16.521497 24.091791 0.000032 0.000257 0.000200 df binding energy -20.8347594Ha -566.94289eV -13074.270kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.3724184Ha Electrostatic = 0.2812284Ha Exchange-correlation = 7.3436627Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3931544Ha ===================== Total DFT-D energy = -18979.0171695Ha Total Energy Binding E Time Iter Ef -18979.017169Ha -20.8347594Ha 248.3m 15 Df binding energy extrapolated to T=0K -20.8347594 Ha -566.94289 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 266 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.846785 11.148193 9.348438 2 S 7.606683 11.705314 11.367550 3 Au 8.384175 9.876440 4.636671 4 S 7.122084 10.230945 2.589928 5 Au 9.532747 12.843525 7.011750 6 Au 11.574585 14.079551 8.538732 7 Au 7.236625 13.377546 5.462670 8 Au 7.747492 8.163111 6.982476 9 Au 5.660207 9.317167 8.490935 10 Au 8.486756 5.908336 5.467857 11 Au 12.335995 11.907025 7.021622 12 Au 14.480078 10.761351 8.314648 13 Au 11.622821 14.220762 5.712785 14 Au 14.304813 10.740098 5.480833 15 Au 7.164157 11.071358 6.987985 16 S 4.320915 8.425187 10.278030 17 S 15.765963 10.312294 3.618675 18 Au 12.722011 8.976824 6.999716 19 Au 11.573453 10.370847 9.359039 20 S 12.660722 11.148766 11.394627 21 Au 10.706130 11.485557 4.638489 22 S 11.718156 12.383162 2.612460 23 Au 12.785521 6.592921 8.511529 24 S 11.197154 16.367093 4.657457 25 S 11.428341 15.544863 10.444030 26 Au 10.494346 7.004915 7.001986 27 S 14.077966 5.919602 10.435697 28 Au 12.860788 6.470973 5.689831 29 S 14.927935 5.810724 4.609935 30 S 16.426021 9.851802 9.441610 31 Au 8.387431 5.740489 8.293685 32 S 6.625719 4.450339 9.362548 33 S 7.381471 4.854008 3.607073 34 S 6.894661 14.846220 3.592484 35 Au 9.514183 8.401782 9.337547 36 S 9.647468 7.108383 11.397157 37 Au 10.943414 8.655186 4.642538 38 S 11.254874 7.350854 2.612124 39 Au 7.098298 13.495343 8.296441 40 Au 5.529899 9.297038 5.657556 41 S 3.906217 7.844560 4.587615 42 S 6.857871 15.640620 9.417522 43 Au 5.471961 6.438958 9.796993 44 Au 5.665799 6.365447 4.133166 45 Au 9.151101 15.593069 9.893576 46 Au 9.047400 15.589159 4.143896 47 Au 15.234864 7.889632 9.911061 48 Au 15.362844 8.072335 4.161437 49 Au 11.000366 5.296905 3.741772 50 S 10.836854 3.128031 4.664003 51 Au 11.047904 3.433944 6.980572 52 Au 10.522670 5.244768 10.249684 53 S 11.368013 3.260809 9.296331 54 Au 13.591529 13.231270 3.758708 55 S 15.518837 14.202665 4.710009 56 Au 15.174258 14.223624 7.034213 57 Au 13.863583 12.842667 10.280893 58 S 15.196427 14.561316 9.356094 59 Au 5.461546 11.476131 3.703358 60 S 3.672120 12.696889 4.633728 61 Au 3.779670 12.359663 6.955079 62 Au 5.556995 11.908028 10.225371 63 S 3.420143 12.201341 9.270884 64 Au 10.004067 9.987215 6.991931 65 C 3.438101 8.447260 2.909147 66 C 6.835584 3.227234 4.273862 67 C 2.650329 8.248795 9.526788 68 C 7.135777 3.890342 11.043106 69 C 2.892949 13.906842 9.707455 70 C 2.146472 11.781805 4.176799 71 C 8.084621 11.475715 1.648696 72 C 7.460726 10.117857 12.275568 73 C 6.105490 15.455162 11.089241 74 C 12.155880 17.133475 9.876231 75 C 12.006929 16.480049 3.005764 76 C 5.722869 16.122721 4.211716 77 C 12.366814 10.918721 1.722126 78 C 15.444528 15.990166 4.286952 79 C 16.928668 14.149361 9.816088 80 C 11.359928 12.039397 12.333880 81 C 16.674381 10.594516 11.111877 82 C 15.131332 4.522100 9.871024 83 C 14.620880 5.130156 2.929681 84 C 17.445795 10.723690 4.244744 85 C 9.686720 7.551826 1.680000 86 C 12.417792 2.299774 4.248776 87 C 10.162785 1.959220 9.758510 88 C 11.095336 7.793025 12.294526 89 H 3.200988 7.573402 2.291862 90 H 4.248102 9.025786 2.454547 91 H 2.543995 9.071076 3.017074 92 H 6.445796 3.326487 5.292662 93 H 7.710708 2.563906 4.272705 94 H 6.060245 2.834618 3.602723 95 H 2.064675 7.577437 10.168524 96 H 2.707348 7.846649 8.508807 97 H 2.197150 9.248710 9.509690 98 H 7.667545 2.937720 10.929522 99 H 6.230147 3.733748 11.643795 100 H 7.786256 4.629009 11.523581 101 H 2.805209 13.964430 10.798359 102 H 1.912967 14.079136 9.246627 103 H 3.611677 14.646902 9.342420 104 H 2.151651 10.775645 4.607149 105 H 2.097313 11.731289 3.082761 106 H 1.289370 12.348696 4.561959 107 H 7.486711 11.783534 0.782539 108 H 9.010799 10.995896 1.311991 109 H 8.332333 12.342200 2.267677 110 H 8.444216 9.892634 12.708284 111 H 7.157550 9.302297 11.610885 112 H 6.722353 10.246885 13.077868 113 H 6.402130 14.511422 11.558798 114 H 5.014874 15.489325 10.980132 115 H 6.443232 16.303940 11.696466 116 H 11.880157 17.355564 8.839896 117 H 13.245507 17.032577 9.961608 118 H 11.798631 17.929576 10.540412 119 H 11.355120 17.056003 2.339764 120 H 12.191355 15.483320 2.591053 121 H 12.956575 17.012379 3.134953 122 H 4.719574 15.679921 4.184341 123 H 5.772755 16.987945 3.538844 124 H 5.963244 16.425927 5.235758 125 H 13.094189 11.267439 0.978512 126 H 11.518139 10.441039 1.216193 127 H 12.834269 10.199028 2.401780 128 H 15.462856 16.081110 3.194214 129 H 16.331509 16.472281 4.716766 130 H 14.536186 16.447677 4.691672 131 H 17.569464 14.968473 9.466479 132 H 17.243245 13.206063 9.356524 133 H 16.978736 14.080541 10.909995 134 H 10.701325 11.284072 12.779168 135 H 10.771335 12.701751 11.692195 136 H 11.851478 12.615152 13.127111 137 H 17.221098 11.535146 10.983221 138 H 17.279496 9.893996 11.701162 139 H 15.720191 10.786603 11.612698 140 H 15.577336 4.717466 8.890538 141 H 14.489421 3.634106 9.822889 142 H 15.918540 4.379684 10.621325 143 H 14.350683 4.074924 3.040196 144 H 15.554392 5.210637 2.361330 145 H 13.817137 5.669963 2.421370 146 H 17.538745 11.817238 4.218512 147 H 18.182900 10.266531 3.572080 148 H 17.590094 10.358721 5.266942 149 H 9.688970 6.827612 0.856926 150 H 9.665440 8.571929 1.278375 151 H 8.816294 7.392614 2.322361 152 H 12.508189 2.262242 3.155370 153 H 12.375224 1.279385 4.651479 154 H 13.264252 2.840141 4.687310 155 H 10.127988 1.901302 10.852841 156 H 10.517299 1.007694 9.345132 157 H 9.169781 2.185856 9.357938 158 H 11.939432 7.970053 11.620444 159 H 11.378318 7.078174 13.078241 160 H 10.785476 8.742800 12.748827 ---------------------------------------------------------------------- Energy is -20.834759429 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.430 4.544 Dihedral: 7 39 9 40 -5.773 -5.496 Dihedral: 40 9 31 10 6.000 5.258 Dihedral: 10 31 23 28 -5.673 -5.341 Dihedral: 28 23 12 14 5.463 4.829 Dihedral: 14 12 6 13 -5.565 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658992 13.22881213262087 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 266 -18979.0171695 -0.0001079 0.001475 0.043343 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623673Ha -20.4412633Ha 1.45E-02 248.4m 1 Ef -18978.617256Ha -20.4348459Ha 1.13E-02 248.4m 2 Ef -18978.624899Ha -20.4424893Ha 2.49E-03 248.5m 3 Ef -18978.624209Ha -20.4417985Ha 1.24E-03 248.5m 4 Ef -18978.624097Ha -20.4416874Ha 8.51E-04 248.6m 5 Ef -18978.624056Ha -20.4416455Ha 5.69E-04 248.6m 6 Ef -18978.624052Ha -20.4416422Ha 9.06E-05 248.6m 7 Ef -18978.624072Ha -20.4416624Ha 3.78E-05 248.7m 8 Ef -18978.624076Ha -20.4416663Ha 1.84E-05 248.7m 9 Ef -18978.624078Ha -20.4416676Ha 1.05E-05 248.8m 10 Ef -18978.624079Ha -20.4416688Ha 5.08E-06 248.8m 11 Ef -18978.624080Ha -20.4416697Ha 2.37E-06 248.9m 12 Ef -18978.624080Ha -20.4416702Ha 9.80E-07 248.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16935Ha -4.608eV Energy of Lowest Unoccupied Molecular Orbital: -0.11504Ha -3.130eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.717288 21.065131 17.666449 -0.000284 -0.000607 0.000138 df S 14.371049 22.119027 21.482404 -0.000330 -0.000025 -0.000316 df Au 15.841746 18.665103 8.762710 -0.000061 0.000331 -0.000151 df S 13.460633 19.336469 4.892106 0.000585 0.000692 0.000157 df Au 18.014354 24.271240 13.250896 0.000114 0.000193 -0.000349 df Au 21.874234 26.605257 16.135248 0.000834 0.002806 -0.000818 df Au 13.672585 25.278839 10.326076 -0.001074 0.002698 -0.000573 df Au 14.638172 15.424557 13.196585 -0.000313 -0.000572 -0.000063 df Au 10.694018 17.604640 16.044124 -0.002333 -0.000782 -0.000566 df Au 16.041513 11.165280 10.333201 -0.001509 -0.002147 0.000199 df Au 23.311442 22.500063 13.269431 -0.000237 0.000171 0.000647 df Au 27.364629 20.334340 15.712073 -0.002863 0.000960 -0.000267 df Au 21.964960 26.870257 10.794630 -0.000999 -0.003707 -0.000123 df Au 27.031593 20.297217 10.357613 0.002484 -0.000212 -0.000040 df Au 13.536413 20.920790 13.206746 -0.000476 -0.000602 0.000358 df S 8.147891 15.923678 19.411738 0.000131 0.000132 0.000490 df S 29.808074 19.495028 6.847290 -0.000427 -0.000393 0.000290 df Au 24.041265 16.965073 13.228166 0.000506 0.001145 -0.000738 df Au 21.868210 19.598779 17.685780 0.000637 0.000157 -0.000569 df S 23.926485 21.070097 21.532977 0.000011 -0.000263 0.000399 df Au 20.232536 21.702411 8.767352 -0.000297 0.000268 -0.000397 df S 22.147540 23.396470 4.936559 0.000500 -0.000546 -0.000742 df Au 24.162486 12.459756 16.080996 0.002553 -0.001576 -0.000040 df S 21.154952 30.924817 8.799533 -0.000113 -0.000070 0.000455 df S 21.609703 29.390108 19.724109 0.000189 0.000372 0.000326 df Au 19.832885 13.237225 13.233220 -0.000073 0.000259 -0.000461 df S 26.610967 11.165777 19.707271 -0.000235 -0.000202 0.000116 df Au 24.301312 12.229838 10.749663 -0.002051 0.001618 -0.000148 df S 28.209166 10.988644 8.710165 -0.000379 -0.000477 -0.000035 df S 31.034292 18.609278 17.847432 -0.000000 -0.000670 -0.000603 df Au 15.851028 10.848148 15.672396 0.001280 0.001866 0.000303 df S 12.517638 8.416966 17.694767 -0.000617 0.000795 -0.000434 df S 13.948848 9.155161 6.828444 0.000433 0.000295 -0.000102 df S 13.011974 28.067092 6.801976 0.000440 -0.000249 0.000473 df Au 17.979815 15.877266 17.644187 -0.000380 -0.000316 -0.000461 df S 18.232977 13.434118 21.539380 -0.000406 0.000436 0.000451 df Au 20.677980 16.355648 8.774301 0.000025 0.000309 0.000243 df S 21.266306 13.892427 4.934087 -0.000141 0.000089 -0.000339 df Au 13.414792 25.501907 15.679123 0.001096 -0.002888 0.000192 df Au 10.450552 17.570108 10.691949 0.003117 0.001343 -0.000088 df S 7.388221 14.818820 8.665527 0.000253 -0.000501 0.000419 df S 12.966728 29.554791 17.799469 0.000070 0.000645 -0.000375 df Au 10.325737 12.169795 18.507167 -0.000113 -0.000827 0.000393 df Au 10.710504 12.018707 7.816751 -0.000028 0.000211 -0.000024 df Au 17.305458 29.475625 18.692229 0.000016 -0.000104 0.000683 df Au 17.084653 29.465176 7.839348 -0.000234 -0.000233 -0.000465 df Au 28.793978 14.894229 18.725105 -0.000705 -0.000412 0.000027 df Au 29.042331 15.260477 7.871948 0.000310 0.000609 -0.000385 df Au 20.787619 10.010401 7.068054 0.000173 0.000114 -0.000053 df S 20.481896 5.911491 8.812518 0.000575 -0.000912 0.000121 df Au 20.875453 6.491155 13.189455 0.000252 -0.000263 0.000189 df Au 19.886419 9.913433 19.368251 0.000235 -0.000059 -0.000341 df S 21.479950 6.165498 17.563726 -0.000242 -0.000250 -0.000091 df Au 25.685390 25.003009 7.103157 0.000007 0.000034 -0.000249 df S 29.323318 26.847583 8.897087 -0.000551 -0.000430 -0.000459 df Au 28.676237 26.879077 13.289137 -0.000261 -0.000053 0.000222 df Au 26.198301 24.269580 19.426257 -0.000073 -0.000405 0.000360 df S 28.723045 27.512399 17.678245 -0.000123 0.000379 -0.000907 df Au 10.321597 21.686740 6.996288 0.000174 -0.000218 0.000004 df S 6.934866 23.987337 8.755530 0.000035 -0.000437 -0.000002 df Au 7.141513 23.353866 13.141932 0.000221 -0.000029 -0.000287 df Au 10.499405 22.503322 19.322006 0.000192 -0.000070 0.000184 df S 6.462629 23.063030 17.518132 0.000464 -0.000135 0.000507 df Au 18.905082 18.872010 13.213091 0.000366 0.000022 -0.000086 df C 6.511125 15.952340 5.489161 -0.000342 0.000370 -0.001307 df C 12.914543 6.089887 8.108180 0.000105 0.000194 -0.000197 df C 4.996519 15.593730 17.978674 0.000328 0.000123 0.000306 df C 13.480484 7.368159 20.874214 0.000017 -0.000090 0.000254 df C 5.471742 26.288397 18.338567 -0.000109 0.000797 0.000216 df C 4.055049 22.251459 7.893338 -0.000143 -0.000069 0.000017 df C 15.279711 21.688035 3.113056 -0.000373 -0.000346 -0.000082 df C 14.095899 19.120184 23.197478 0.000100 0.001026 -0.000448 df C 11.551568 29.203430 20.960082 -0.000357 -0.000121 0.000151 df C 22.982905 32.387360 18.638270 -0.000053 -0.000661 0.000274 df C 22.677613 31.133728 5.675322 0.000314 -0.000082 -0.000220 df C 10.801380 30.472438 7.991434 0.000105 -0.000225 -0.000437 df C 23.375733 20.627513 3.257053 -0.000185 0.000773 0.000905 df C 29.171662 30.223399 8.102313 -0.000101 0.000066 0.000036 df C 31.995544 26.724630 18.543923 0.000659 -0.000339 0.000274 df C 21.468933 22.751690 23.311596 -0.000198 0.000315 0.000378 df C 31.495292 20.006653 21.007510 0.000433 0.000366 0.000967 df C 28.600862 8.529418 18.625959 0.000168 -0.000283 0.000049 df C 27.630376 9.711139 5.529389 -0.000166 -0.000009 -0.000610 df C 32.976954 20.273153 8.045210 -0.000410 -0.000070 -0.000350 df C 18.303383 14.272366 3.172864 0.000123 0.000112 -0.000060 df C 23.477175 4.352186 8.031869 -0.000580 0.000553 0.000166 df C 19.197159 3.707658 18.438978 0.000019 0.000522 0.000022 df C 20.968928 14.727082 23.233375 -0.000407 -0.000227 -0.000327 df H 6.054164 14.298784 4.327847 0.000289 0.000246 0.000344 df H 8.048406 17.035342 4.627081 0.000098 -0.000067 0.000414 df H 4.827616 17.142475 5.688519 0.000033 -0.000591 -0.000056 df H 12.188902 6.287405 10.037809 -0.000006 0.000136 0.000784 df H 14.563768 4.830920 8.099788 0.000188 -0.000454 0.000150 df H 11.438806 5.347585 6.851503 -0.000490 -0.000051 -0.000806 df H 3.884159 14.321559 19.183366 -0.000062 -0.000427 0.000638 df H 5.113571 14.840256 16.052633 -0.000201 -0.000241 -0.000633 df H 4.140974 17.483201 17.948496 -0.000185 0.000445 -0.000204 df H 14.507940 5.579334 20.662399 -0.000103 -0.000958 -0.000193 df H 11.764770 7.049662 21.999421 -0.000464 -0.000275 0.000747 df H 14.688032 8.780120 21.789757 0.000449 0.000939 -0.000147 df H 5.301866 26.397946 20.400247 0.000039 0.000015 -0.000703 df H 3.622226 26.616787 17.462539 0.000244 -0.000037 0.000096 df H 6.834706 27.683003 17.651039 -0.000383 -0.000370 0.000423 df H 4.069330 20.350437 8.706984 -0.000018 0.000230 -0.000044 df H 3.961788 22.155727 5.825431 0.000153 -0.000047 0.000262 df H 2.433825 23.319604 8.623427 -0.000228 -0.000020 0.000076 df H 14.153456 22.261630 1.469026 0.000135 -0.000226 -0.000401 df H 17.036216 20.784499 2.484958 -0.000097 0.000046 0.000028 df H 15.740985 23.333294 4.277429 -0.000237 -0.000454 -0.000052 df H 15.954615 18.695174 24.017101 0.000582 -0.000025 0.000423 df H 13.524250 17.576218 21.942709 -0.000172 -0.000192 -0.000474 df H 12.699449 19.362959 24.713203 -0.000403 -0.000074 0.000539 df H 12.130395 27.428110 21.853882 0.000057 -0.000434 0.000007 df H 9.489419 29.249640 20.755054 -0.000327 0.000021 0.000326 df H 12.175424 30.818719 22.101093 0.000526 0.000200 -0.000418 df H 22.468485 32.792859 16.673956 0.000085 0.000233 -0.000252 df H 25.042030 32.200748 18.809160 0.000201 -0.000024 0.000552 df H 22.299319 33.898326 19.883364 -0.000218 0.000168 0.000123 df H 21.447656 32.232402 4.422725 0.000065 -0.000371 0.000249 df H 23.011339 29.248259 4.888587 -0.000029 -0.000362 0.000679 df H 24.480069 32.126944 5.917950 0.000127 0.000267 -0.000237 df H 8.905148 29.637433 7.933904 0.000030 0.000486 0.000026 df H 10.896889 32.116804 6.730539 -0.000063 0.000204 -0.000030 df H 11.258466 31.030814 9.931240 -0.000483 0.000006 0.000040 df H 24.750838 21.284418 1.849461 0.000151 0.000463 -0.000151 df H 21.772901 19.722159 2.299154 -0.000210 0.000132 -0.000252 df H 24.260823 19.268376 4.542311 0.000047 -0.000472 0.000050 df H 29.208621 30.398457 6.036799 -0.000267 0.000191 0.000117 df H 30.844132 31.140283 8.917785 0.000234 0.000337 -0.000024 df H 27.451917 31.081990 8.866468 -0.000127 -0.000067 -0.000295 df H 33.208847 28.272002 17.883443 0.000184 0.000283 0.000058 df H 32.583578 24.941662 17.672258 0.000063 -0.000079 -0.000326 df H 32.090848 26.591846 20.611276 -0.000217 -0.000257 0.000313 df H 20.226009 21.323093 24.154076 0.000343 0.000213 -0.000023 df H 20.354352 24.003649 22.100636 -0.000156 -0.000114 0.000423 df H 22.399288 23.839998 24.809772 0.000202 -0.000406 0.000045 df H 32.509527 21.796511 20.767622 0.000199 0.000042 0.000246 df H 32.656460 18.689553 22.111637 0.000076 -0.000169 0.000137 df H 29.688921 20.344744 21.958672 -0.000274 0.000390 0.000124 df H 29.441258 8.906621 16.772750 0.000336 -0.000270 0.000215 df H 27.387849 6.851131 18.528970 0.000268 0.000101 -0.000015 df H 30.089880 8.254199 20.041565 -0.000292 0.000232 0.000142 df H 27.095060 7.722404 5.734741 0.000481 0.000583 0.000087 df H 29.403717 9.844392 4.467062 -0.000419 -0.000177 0.000534 df H 26.127662 10.750068 4.561987 0.000130 -0.000001 0.000441 df H 33.152747 22.339366 7.993573 0.000115 0.000134 -0.000119 df H 34.374968 19.407016 6.780338 0.000379 -0.000011 -0.000244 df H 33.241224 19.585003 9.979047 0.000071 -0.000144 0.000070 df H 18.307428 12.903341 1.616616 0.000291 0.000056 -0.000117 df H 18.263361 16.200310 2.412545 -0.000133 0.000029 -0.000134 df H 16.655970 13.973076 4.385310 0.000250 -0.000115 0.000033 df H 23.649767 4.282456 5.966094 0.000018 0.000188 -0.000240 df H 23.396943 2.424773 8.795012 -0.000335 -0.000220 0.000041 df H 25.069210 5.378174 8.866076 -0.000274 0.000484 0.000475 df H 19.135168 3.599738 20.506701 -0.000074 0.000278 -0.000554 df H 19.864482 1.909856 17.653598 -0.000260 0.000553 0.000042 df H 17.323045 4.142343 17.682311 0.000641 -0.000093 0.000163 df H 22.565850 15.060491 21.960767 0.000274 0.000123 -0.000405 df H 21.502029 13.378259 24.717176 -0.000117 -0.000494 0.000412 df H 20.383740 16.522975 24.090788 -0.000022 0.000329 0.000273 df binding energy -20.8348512Ha -566.94539eV -13074.328kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.4137226Ha Electrostatic = 0.3248318Ha Exchange-correlation = 7.3412983Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3931809Ha ===================== Total DFT-D energy = -18979.0172612Ha Total Energy Binding E Time Iter Ef -18979.017261Ha -20.8348512Ha 249.2m 14 Df binding energy extrapolated to T=0K -20.8348512 Ha -566.94539 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 267 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.846408 11.147187 9.348682 2 S 7.604832 11.704885 11.367999 3 Au 8.383091 9.877147 4.637026 4 S 7.123060 10.232419 2.588791 5 Au 9.532786 12.843787 7.012072 6 Au 11.575346 14.078895 8.538406 7 Au 7.235220 13.376985 5.464324 8 Au 7.746187 8.162324 6.983332 9 Au 5.659031 9.315974 8.490185 10 Au 8.488803 5.908411 5.468095 11 Au 12.335884 11.906520 7.021880 12 Au 14.480738 10.760469 8.314471 13 Au 11.623356 14.219127 5.712272 14 Au 14.304503 10.740825 5.481013 15 Au 7.163161 11.070805 6.988709 16 S 4.311678 8.426448 10.272250 17 S 15.773753 10.316324 3.623430 18 Au 12.722090 8.977530 7.000044 19 Au 11.572158 10.371227 9.358912 20 S 12.661351 11.149815 11.394761 21 Au 10.706597 11.484421 4.639483 22 S 11.719973 12.380879 2.612315 23 Au 12.786237 6.593419 8.509697 24 S 11.194719 16.364708 4.656513 25 S 11.435362 15.552576 10.437549 26 Au 10.495111 7.004838 7.002719 27 S 14.081918 5.908675 10.428639 28 Au 12.859700 6.471751 5.688477 29 S 14.927648 5.814940 4.609221 30 S 16.422640 9.847606 9.444454 31 Au 8.388003 5.740593 8.293475 32 S 6.624049 4.454067 9.363668 33 S 7.381413 4.844703 3.613457 34 S 6.885640 14.852465 3.599451 35 Au 9.514509 8.401887 9.336902 36 S 9.648476 7.109029 11.398149 37 Au 10.942316 8.655036 4.643160 38 S 11.253644 7.351556 2.611006 39 Au 7.098802 13.495028 8.297035 40 Au 5.530194 9.297700 5.657936 41 S 3.909678 7.841782 4.585599 42 S 6.861697 15.639722 9.419074 43 Au 5.464145 6.439978 9.793571 44 Au 5.667755 6.360026 4.136446 45 Au 9.157654 15.597829 9.891502 46 Au 9.040809 15.592299 4.148404 47 Au 15.237117 7.881687 9.908899 48 Au 15.368540 8.075497 4.165656 49 Au 11.000335 5.297276 3.740253 50 S 10.838553 3.128226 4.663384 51 Au 11.046814 3.434971 6.979559 52 Au 10.523440 5.245963 10.249237 53 S 11.366700 3.262641 9.294323 54 Au 13.592123 13.231023 3.758829 55 S 15.517231 14.207129 4.708136 56 Au 15.174811 14.223795 7.032308 57 Au 13.863544 12.842909 10.279933 58 S 15.199581 14.558934 9.354924 59 Au 5.461954 11.476129 3.702276 60 S 3.669773 12.693552 4.633227 61 Au 3.779126 12.358333 6.954411 62 Au 5.556046 11.908245 10.224765 63 S 3.419876 12.204430 9.270196 64 Au 10.004139 9.986637 6.992067 65 C 3.445539 8.441615 2.904739 66 C 6.834082 3.222630 4.290664 67 C 2.644044 8.251846 9.513904 68 C 7.133565 3.899062 11.046159 69 C 2.895521 13.911221 9.704352 70 C 2.145840 11.774965 4.176974 71 C 8.085675 11.476814 1.647358 72 C 7.459229 10.117966 12.275577 73 C 6.112826 15.453790 11.091598 74 C 12.162029 17.138653 9.862948 75 C 12.000476 16.475259 3.003251 76 C 5.715844 16.125320 4.228885 77 C 12.369905 10.915610 1.723558 78 C 15.436979 15.993534 4.287560 79 C 16.931313 14.142065 9.813022 80 C 11.360870 12.039676 12.335966 81 C 16.666591 10.587065 11.116696 82 C 15.134924 4.513574 9.856433 83 C 14.621365 5.138913 2.926027 84 C 17.450653 10.728090 4.257342 85 C 9.685733 7.552611 1.679007 86 C 12.423586 2.303077 4.250282 87 C 10.158699 1.962008 9.757487 88 C 11.096279 7.793236 12.294573 89 H 3.203725 7.566591 2.290198 90 H 4.259033 9.014715 2.448546 91 H 2.554665 9.071407 3.010235 92 H 6.450089 3.327151 5.311780 93 H 7.706814 2.556413 4.286223 94 H 6.053156 2.829820 3.625659 95 H 2.055408 7.578643 10.151400 96 H 2.705985 7.853125 8.494688 97 H 2.191309 9.251712 9.497935 98 H 7.677271 2.952457 10.934071 99 H 6.225648 3.730520 11.641592 100 H 7.772572 4.646239 11.530643 101 H 2.805627 13.969191 10.795346 102 H 1.916799 14.084997 9.240777 103 H 3.616771 14.649214 9.340528 104 H 2.153397 10.768987 4.607538 105 H 2.096488 11.724306 3.082685 106 H 1.287925 12.340203 4.563321 107 H 7.489686 11.780347 0.777375 108 H 9.015177 10.998683 1.314983 109 H 8.329771 12.347448 2.263518 110 H 8.442819 9.893060 12.709302 111 H 7.156725 9.300934 11.611581 112 H 6.720259 10.246437 13.077664 113 H 6.419129 14.514331 11.564577 114 H 5.021584 15.478243 10.983102 115 H 6.442957 16.308564 11.695395 116 H 11.889810 17.353234 8.823477 117 H 13.251672 17.039902 9.953379 118 H 11.800291 17.938221 10.521823 119 H 11.349611 17.056653 2.340405 120 H 12.177076 15.477512 2.586929 121 H 12.954295 17.000847 3.131644 122 H 4.712401 15.683454 4.198441 123 H 5.766385 16.995481 3.561648 124 H 5.957723 16.420800 5.255386 125 H 13.097580 11.263229 0.978693 126 H 11.521723 10.436517 1.216660 127 H 12.838275 10.196386 2.403688 128 H 15.456537 16.086171 3.194536 129 H 16.322012 16.478728 4.719089 130 H 14.526929 16.447881 4.691933 131 H 17.573365 14.960899 9.463510 132 H 17.242487 13.198559 9.351756 133 H 16.981745 14.071799 10.907017 134 H 10.703143 11.283695 12.781787 135 H 10.771059 12.702184 11.695153 136 H 11.853193 12.615584 13.128766 137 H 17.203301 11.534217 10.989752 138 H 17.281054 9.890086 11.700974 139 H 15.710701 10.765975 11.620029 140 H 15.579643 4.713181 8.875757 141 H 14.493026 3.625463 9.805109 142 H 15.922879 4.367934 10.605539 143 H 14.338088 4.086520 3.034694 144 H 15.559777 5.209428 2.363867 145 H 13.826163 5.688691 2.414099 146 H 17.543678 11.821483 4.230017 147 H 18.190450 10.269750 3.588000 148 H 17.590498 10.363937 5.280684 149 H 9.687874 6.828154 0.855477 150 H 9.664554 8.572835 1.276664 151 H 8.813960 7.394233 2.320606 152 H 12.514918 2.266178 3.157121 153 H 12.381129 1.283135 4.654120 154 H 13.266055 2.846007 4.691725 155 H 10.125895 1.904899 10.851679 156 H 10.511831 1.010652 9.341882 157 H 9.166961 2.192033 9.357076 158 H 11.941334 7.969669 11.621137 159 H 11.378384 7.079470 13.079766 160 H 10.786611 8.743582 12.748296 ---------------------------------------------------------------------- Energy is -20.834851163 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.412 4.544 Dihedral: 7 39 9 40 -5.725 -5.496 Dihedral: 40 9 31 10 5.979 5.258 Dihedral: 10 31 23 28 -5.655 -5.341 Dihedral: 28 23 12 14 5.458 4.829 Dihedral: 14 12 6 13 -5.542 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658992 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 267 -18979.0172612 -0.0000917 0.001307 0.026207 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623968Ha -20.4415576Ha 1.44E-02 249.3m 1 Ef -18978.617355Ha -20.4349446Ha 1.13E-02 249.3m 2 Ef -18978.624995Ha -20.4425852Ha 2.50E-03 249.4m 3 Ef -18978.624292Ha -20.4418819Ha 1.23E-03 249.4m 4 Ef -18978.624182Ha -20.4417717Ha 8.32E-04 249.4m 5 Ef -18978.624142Ha -20.4417323Ha 5.59E-04 249.5m 6 Ef -18978.624142Ha -20.4417316Ha 9.06E-05 249.5m 7 Ef -18978.624162Ha -20.4417520Ha 3.81E-05 249.6m 8 Ef -18978.624166Ha -20.4417561Ha 1.87E-05 249.6m 9 Ef -18978.624168Ha -20.4417575Ha 1.05E-05 249.7m 10 Ef -18978.624168Ha -20.4417584Ha 6.19E-06 249.7m 11 Ef -18978.624169Ha -20.4417593Ha 2.58E-06 249.8m 12 Ef -18978.624170Ha -20.4417598Ha 1.12E-06 249.8m 13 Ef -18978.624170Ha -20.4417600Ha 6.66E-07 249.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16940Ha -4.609eV Energy of Lowest Unoccupied Molecular Orbital: -0.11506Ha -3.131eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.715352 21.065158 17.665366 -0.000044 -0.000744 -0.000055 df S 14.366160 22.117147 21.484635 -0.000392 -0.000041 0.000090 df Au 15.838047 18.663567 8.765815 -0.000139 0.000332 -0.000014 df S 13.461204 19.339974 4.891140 0.000349 0.000417 0.000081 df Au 18.015796 24.272273 13.252446 0.000084 0.000260 -0.000271 df Au 21.876402 26.604595 16.136221 0.000755 0.002973 -0.000441 df Au 13.670345 25.279534 10.330628 -0.001101 0.002507 -0.000219 df Au 14.633862 15.421055 13.200148 -0.000513 -0.000560 0.000065 df Au 10.690246 17.601193 16.043874 -0.002484 -0.001024 -0.000426 df Au 16.046232 11.163259 10.332156 -0.001512 -0.002286 0.000085 df Au 23.313175 22.498759 13.268248 -0.000319 0.000209 0.000392 df Au 27.366711 20.329614 15.712472 -0.002657 0.000807 -0.000285 df Au 21.969061 26.867286 10.793174 -0.000847 -0.003834 -0.000126 df Au 27.033856 20.294813 10.359843 0.002442 -0.000170 0.000073 df Au 13.534059 20.920740 13.206404 -0.000529 -0.000538 0.000163 df S 8.138554 15.924075 19.405002 0.000164 0.000243 0.000147 df S 29.817419 19.500191 6.851225 -0.000130 0.000092 -0.000015 df Au 24.040305 16.963313 13.233184 0.000418 0.001012 -0.000580 df Au 21.862348 19.600939 17.684799 0.000204 0.000012 -0.000790 df S 23.926799 21.074474 21.531215 0.000284 -0.000140 0.000434 df Au 20.233741 21.697209 8.773182 -0.000300 0.000128 -0.000100 df S 22.152784 23.393214 4.942141 0.000396 0.000013 -0.000443 df Au 24.160933 12.458847 16.080470 0.002340 -0.001445 -0.000253 df S 21.155029 30.921064 8.796083 0.000301 0.000033 -0.000045 df S 21.617930 29.399456 19.712621 0.000080 0.000449 -0.000156 df Au 19.835145 13.234036 13.236445 0.000140 0.000133 -0.000272 df S 26.616783 11.156153 19.697802 -0.000328 -0.000350 -0.000034 df Au 24.300246 12.230583 10.749941 -0.002083 0.001632 0.000003 df S 28.208277 10.994802 8.710538 -0.000299 0.000091 0.000166 df S 31.032508 18.605701 17.850263 -0.000236 -0.000573 -0.000091 df Au 15.855486 10.846253 15.670328 0.001476 0.001977 0.000074 df S 12.518485 8.419530 17.695192 -0.000548 0.000520 -0.000185 df S 13.947297 9.145219 6.836877 0.000373 0.000010 0.000030 df S 13.000246 28.075946 6.809592 -0.000179 0.000216 0.000284 df Au 17.981989 15.879697 17.643628 -0.000243 -0.000005 -0.000668 df S 18.238177 13.433297 21.540103 -0.000216 0.000427 0.000685 df Au 20.675922 16.354100 8.777116 0.000029 0.000466 0.000364 df S 21.262892 13.893183 4.933114 -0.000081 0.000079 -0.000472 df Au 13.416838 25.501336 15.679994 0.001140 -0.002867 0.000016 df Au 10.449605 17.571284 10.694800 0.003307 0.001447 0.000251 df S 7.390960 14.815447 8.663263 0.000157 -0.000541 0.000112 df S 12.968962 29.551445 17.802686 -0.000606 0.000364 -0.000074 df Au 10.317666 12.170875 18.500892 -0.000267 -0.000643 0.000365 df Au 10.711350 12.012430 7.821562 -0.000063 0.000210 0.000016 df Au 17.314305 29.482062 18.688664 0.000721 -0.000082 0.000777 df Au 17.077415 29.470382 7.846409 -0.000218 -0.000126 -0.000321 df Au 28.801558 14.887333 18.722899 -0.000404 -0.000049 0.000026 df Au 29.048092 15.261751 7.879020 0.000221 -0.000183 -0.000109 df Au 20.787480 10.010390 7.066645 0.000210 0.000080 -0.000081 df S 20.483073 5.912317 8.813644 -0.000137 -0.000510 0.000582 df Au 20.874117 6.489621 13.189073 0.000230 -0.000356 0.000267 df Au 19.889394 9.912589 19.369146 0.000252 -0.000136 -0.000310 df S 21.479110 6.166397 17.560717 0.000100 0.000329 -0.000504 df Au 25.690355 25.001486 7.107160 0.000070 0.000106 -0.000120 df S 29.323806 26.855451 8.897452 -0.000672 0.000369 -0.000421 df Au 28.678965 26.881767 13.287007 -0.000226 -0.000127 -0.000204 df Au 26.196340 24.273215 19.423191 -0.000146 -0.000272 0.000317 df S 28.726993 27.511416 17.678934 0.000123 0.000214 -0.000555 df Au 10.322741 21.690690 6.995713 0.000314 -0.000227 -0.000100 df S 6.930204 23.987101 8.755130 -0.000147 -0.000240 0.000235 df Au 7.139071 23.354270 13.140671 0.000252 -0.000079 -0.000123 df Au 10.496377 22.501906 19.319285 0.000151 -0.000058 0.000093 df S 6.460395 23.067723 17.514553 0.000301 0.000244 0.000302 df Au 18.904339 18.868903 13.213803 0.000568 -0.000076 -0.000042 df C 6.517926 15.946449 5.487260 0.000043 0.000049 -0.000522 df C 12.913618 6.086036 8.126380 0.000341 0.000063 -0.000113 df C 4.990493 15.596562 17.965308 0.000061 0.000245 0.000122 df C 13.479236 7.376957 20.875675 0.000572 -0.000161 0.000413 df C 5.475166 26.292544 18.335425 0.000203 0.000424 -0.000133 df C 4.054162 22.244494 7.892062 -0.000094 -0.000196 0.000119 df C 15.283763 21.690962 3.112844 -0.000550 -0.000714 0.000198 df C 14.094311 19.118071 23.197662 -0.000011 0.001188 -0.000421 df C 11.557498 29.202043 20.961830 -0.000265 -0.000328 -0.000193 df C 22.989828 32.394709 18.622495 0.000098 -0.000674 0.000162 df C 22.672093 31.130315 5.671866 0.000423 -0.000232 0.000170 df C 10.792873 30.475116 8.010342 -0.000053 -0.000491 -0.000234 df C 23.379284 20.621611 3.258748 -0.000147 0.000574 0.001018 df C 29.163237 30.225754 8.103325 -0.000471 -0.000736 0.000410 df C 31.997403 26.717888 18.540903 0.000464 -0.000551 0.000152 df C 21.467487 22.751857 23.312536 -0.000022 0.000165 0.000332 df C 31.486696 19.999487 21.009157 0.000171 0.000451 0.000872 df C 28.604592 8.521568 18.609799 0.000153 -0.000032 0.000402 df C 27.631355 9.719655 5.526171 -0.000285 -0.000146 -0.000878 df C 32.981879 20.277490 8.059673 -0.000356 0.000165 -0.000072 df C 18.300187 14.275159 3.172713 0.000547 0.000025 0.000262 df C 23.485690 4.353002 8.032359 0.001115 0.000187 -0.000175 df C 19.191608 3.706788 18.438724 -0.000992 -0.000013 0.000281 df C 20.971516 14.728172 23.233685 -0.000425 -0.000464 -0.000423 df H 6.051155 14.292883 4.326225 0.000138 -0.000264 -0.000080 df H 8.058634 17.023344 4.620506 0.000345 0.000247 0.000212 df H 4.839498 17.147446 5.684750 -0.000417 -0.000173 -0.000027 df H 12.194259 6.287251 10.057257 -0.000057 0.000131 0.000513 df H 14.559464 4.824979 8.110989 -0.000148 -0.000147 0.000014 df H 11.431579 5.345574 6.877710 -0.000255 0.000120 -0.000558 df H 3.874495 14.322386 19.163966 -0.000066 -0.000292 0.000601 df H 5.116338 14.848820 16.038812 -0.000015 -0.000091 -0.000325 df H 4.136381 17.485169 17.937908 0.000044 0.000025 -0.000123 df H 14.519115 5.597389 20.666025 -0.000504 -0.000465 -0.000187 df H 11.761564 7.043529 21.992691 -0.000309 -0.000347 0.000554 df H 14.670914 8.796460 21.797083 0.000119 0.000662 -0.000344 df H 5.303339 26.401328 20.398830 0.000034 0.000008 -0.000074 df H 3.626492 26.623875 17.456439 -0.000029 -0.000053 -0.000134 df H 6.841246 27.685697 17.649677 -0.000274 -0.000292 0.000350 df H 4.071989 20.343733 8.706419 -0.000036 0.000226 -0.000000 df H 3.960764 22.148557 5.823162 0.000161 -0.000092 -0.000107 df H 2.431605 23.309861 8.624252 -0.000269 0.000063 0.000225 df H 14.157991 22.262889 1.466511 -0.000057 -0.000086 -0.000660 df H 17.041779 20.787344 2.485199 0.000273 -0.000039 -0.000140 df H 15.746379 23.341621 4.272000 -0.000016 0.000133 -0.000013 df H 15.954058 18.695404 24.015967 0.000565 -0.000020 0.000357 df H 13.524220 17.571351 21.945285 -0.000148 -0.000308 -0.000384 df H 12.698870 19.359894 24.713664 -0.000280 -0.000061 0.000361 df H 12.148263 27.433629 21.860693 0.000198 -0.000307 -0.000094 df H 9.495606 29.236021 20.754577 -0.000205 0.000232 0.000255 df H 12.166812 30.825013 22.100572 0.000356 0.000285 -0.000256 df H 22.478175 32.790329 16.655519 0.000054 0.000002 -0.000282 df H 25.048757 32.210972 18.798428 0.000197 -0.000073 0.000538 df H 22.299385 33.906295 19.864398 -0.000377 0.000232 0.000457 df H 21.442607 32.238295 4.423794 -0.000443 -0.000078 -0.000053 df H 22.996237 29.244818 4.880487 -0.000035 -0.000504 0.000726 df H 24.480079 32.113730 5.917720 0.000370 0.000290 0.000027 df H 8.897002 29.640497 7.947529 0.000179 0.000410 -0.000137 df H 10.891009 32.123418 6.754227 0.000077 0.000189 -0.000207 df H 11.253960 31.024593 9.951762 -0.000272 -0.000066 0.000042 df H 24.750011 21.276591 1.844780 0.000320 0.000338 -0.000439 df H 21.774525 19.714417 2.303934 -0.000340 -0.000002 -0.000535 df H 24.270189 19.263905 4.542162 0.000198 -0.000555 0.000082 df H 29.203769 30.402272 6.036735 -0.000204 0.000184 -0.000299 df H 30.832646 31.147237 8.921453 0.000336 0.000372 0.000109 df H 27.442180 31.082013 8.866421 0.000020 -0.000103 -0.000247 df H 33.212557 28.263348 17.876819 0.000270 0.000550 -0.000062 df H 32.579019 24.932809 17.669999 -0.000099 -0.000034 -0.000276 df H 32.095280 26.586721 20.608595 -0.000239 -0.000269 0.000427 df H 20.226744 21.320721 24.156647 0.000089 -0.000062 0.000122 df H 20.349832 24.002677 22.101707 -0.000271 0.000089 0.000285 df H 22.397020 23.843875 24.809501 0.000277 -0.000203 0.000176 df H 32.489577 21.795296 20.771090 0.000244 -0.000199 0.000183 df H 32.658118 18.689225 22.109585 0.000031 -0.000017 0.000006 df H 29.678741 20.320889 21.960475 -0.000062 0.000076 -0.000173 df H 29.442670 8.903553 16.755229 0.000407 -0.000150 -0.000167 df H 27.390155 6.843209 18.509196 0.000068 -0.000177 -0.000056 df H 30.094859 8.241535 20.024060 -0.000164 0.000168 0.000322 df H 27.079622 7.735453 5.729599 0.000441 0.000675 0.000031 df H 29.410470 9.839961 4.471693 -0.000395 -0.000165 0.000524 df H 26.140073 10.768781 4.552703 0.000202 -0.000147 0.000451 df H 33.157679 22.342938 8.005222 -0.000022 -0.000067 -0.000171 df H 34.380925 19.407876 6.798253 0.000252 -0.000115 -0.000330 df H 33.240232 19.590329 9.994321 0.000062 -0.000152 -0.000020 df H 18.301757 12.903747 1.617070 0.000268 -0.000176 -0.000389 df H 18.263231 16.202803 2.408663 -0.000198 0.000329 -0.000234 df H 16.648569 13.981914 4.383053 -0.000181 -0.000053 0.000098 df H 23.655225 4.285468 5.967305 -0.000146 0.000282 -0.000007 df H 23.402525 2.427879 8.798593 -0.000451 0.000056 0.000110 df H 25.070660 5.382055 8.870022 -0.000976 0.000132 0.000285 df H 19.133077 3.603184 20.506971 0.000031 0.000459 -0.000377 df H 19.861266 1.910380 17.650268 0.000001 0.000399 -0.000210 df H 17.320504 4.147417 17.680089 0.000890 0.000033 0.000139 df H 22.570867 15.062032 21.964603 0.000251 0.000175 -0.000288 df H 21.502545 13.383655 24.721235 -0.000197 -0.000269 0.000299 df H 20.383689 16.524247 24.088174 -0.000024 0.000189 0.000247 df binding energy -20.8349648Ha -566.94848eV -13074.399kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.4323429Ha Electrostatic = 0.3431881Ha Exchange-correlation = 7.3414724Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3932048Ha ===================== Total DFT-D energy = -18979.0173749Ha Total Energy Binding E Time Iter Ef -18979.017375Ha -20.8349648Ha 250.1m 15 Df binding energy extrapolated to T=0K -20.8349648 Ha -566.94848 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 268 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.845384 11.147202 9.348109 2 S 7.602245 11.703890 11.369179 3 Au 8.381134 9.876334 4.638670 4 S 7.123362 10.234273 2.588280 5 Au 9.533549 12.844334 7.012892 6 Au 11.576494 14.078545 8.538920 7 Au 7.234035 13.377353 5.466733 8 Au 7.743906 8.160471 6.985218 9 Au 5.657034 9.314150 8.490052 10 Au 8.491300 5.907342 5.467541 11 Au 12.336801 11.905830 7.021254 12 Au 14.481840 10.757968 8.314682 13 Au 11.625527 14.217556 5.711502 14 Au 14.305701 10.739553 5.482193 15 Au 7.161916 11.070779 6.988528 16 S 4.306737 8.426658 10.268685 17 S 15.778699 10.319057 3.625512 18 Au 12.721582 8.976599 7.002699 19 Au 11.569056 10.372370 9.358393 20 S 12.661517 11.152131 11.393828 21 Au 10.707235 11.481669 4.642568 22 S 11.722749 12.379156 2.615268 23 Au 12.785415 6.592938 8.509418 24 S 11.194759 16.362722 4.654687 25 S 11.439716 15.557522 10.431470 26 Au 10.496307 7.003150 7.004425 27 S 14.084995 5.903582 10.423628 28 Au 12.859136 6.472146 5.688624 29 S 14.927178 5.818199 4.609418 30 S 16.421696 9.845713 9.445953 31 Au 8.390362 5.739590 8.292381 32 S 6.624497 4.455423 9.363892 33 S 7.380592 4.839442 3.617920 34 S 6.879434 14.857151 3.603481 35 Au 9.515659 8.403174 9.336606 36 S 9.651228 7.108595 11.398532 37 Au 10.941227 8.654217 4.644650 38 S 11.251838 7.351956 2.610492 39 Au 7.099885 13.494726 8.297495 40 Au 5.529693 9.298323 5.659444 41 S 3.911127 7.839997 4.584401 42 S 6.862879 15.637951 9.420776 43 Au 5.459874 6.440550 9.790251 44 Au 5.668202 6.356704 4.138992 45 Au 9.162336 15.601235 9.889615 46 Au 9.036979 15.595055 4.152141 47 Au 15.241128 7.878038 9.907732 48 Au 15.371588 8.076171 4.169398 49 Au 11.000261 5.297270 3.739507 50 S 10.839175 3.128663 4.663980 51 Au 11.046107 3.434160 6.979357 52 Au 10.525014 5.245516 10.249711 53 S 11.366256 3.263117 9.292731 54 Au 13.594750 13.230217 3.760947 55 S 15.517490 14.211293 4.708329 56 Au 15.176255 14.225218 7.031181 57 Au 13.862506 12.844832 10.278310 58 S 15.201670 14.558414 9.355289 59 Au 5.462559 11.478219 3.701972 60 S 3.667306 12.693427 4.633015 61 Au 3.777834 12.358547 6.953744 62 Au 5.554444 11.907496 10.223325 63 S 3.418694 12.206913 9.268302 64 Au 10.003746 9.984993 6.992444 65 C 3.449138 8.438498 2.903733 66 C 6.833592 3.220591 4.300295 67 C 2.640855 8.253345 9.506831 68 C 7.132905 3.903717 11.046932 69 C 2.897333 13.913415 9.702689 70 C 2.145370 11.771280 4.176299 71 C 8.087819 11.478363 1.647246 72 C 7.458388 10.116847 12.275674 73 C 6.115965 15.453056 11.092523 74 C 12.165693 17.142542 9.854600 75 C 11.997555 16.473454 3.001422 76 C 5.711342 16.126737 4.238891 77 C 12.371784 10.912486 1.724455 78 C 15.432521 15.994780 4.288095 79 C 16.932297 14.138498 9.811423 80 C 11.360105 12.039764 12.336463 81 C 16.662042 10.583273 11.117567 82 C 15.136898 4.509419 9.847881 83 C 14.621884 5.143420 2.924324 84 C 17.453259 10.730386 4.264996 85 C 9.684042 7.554089 1.678927 86 C 12.428092 2.303510 4.250541 87 C 10.155762 1.961548 9.757352 88 C 11.097649 7.793813 12.294737 89 H 3.202134 7.563468 2.289340 90 H 4.264445 9.008366 2.445066 91 H 2.560952 9.074038 3.008240 92 H 6.452924 3.327070 5.322071 93 H 7.704537 2.553269 4.292150 94 H 6.049331 2.828756 3.639527 95 H 2.050294 7.579080 10.141134 96 H 2.707450 7.857657 8.487374 97 H 2.188878 9.252753 9.492332 98 H 7.683185 2.962011 10.935990 99 H 6.223952 3.727275 11.638031 100 H 7.763514 4.654886 11.534519 101 H 2.806406 13.970981 10.794596 102 H 1.919057 14.088748 9.237550 103 H 3.620232 14.650640 9.339807 104 H 2.154804 10.765440 4.607238 105 H 2.095946 11.720512 3.081485 106 H 1.286750 12.335047 4.563758 107 H 7.492086 11.781014 0.776044 108 H 9.018121 11.000189 1.315111 109 H 8.332625 12.351854 2.260645 110 H 8.442524 9.893182 12.708703 111 H 7.156709 9.298359 11.612945 112 H 6.719953 10.244815 13.077908 113 H 6.428584 14.517251 11.568181 114 H 5.024858 15.471036 10.982849 115 H 6.438400 16.311894 11.695119 116 H 11.894938 17.351895 8.813721 117 H 13.255231 17.045312 9.947700 118 H 11.800327 17.942438 10.511787 119 H 11.346939 17.059771 2.340971 120 H 12.169085 15.475691 2.582642 121 H 12.954300 16.993854 3.131523 122 H 4.708091 15.685076 4.205651 123 H 5.763274 16.998980 3.574183 124 H 5.955339 16.417508 5.266246 125 H 13.097142 11.259087 0.976215 126 H 11.522583 10.432420 1.219189 127 H 12.843231 10.194020 2.403609 128 H 15.453969 16.088190 3.194503 129 H 16.315934 16.482408 4.721030 130 H 14.521776 16.447893 4.691908 131 H 17.575328 14.956320 9.460005 132 H 17.240075 13.193875 9.350561 133 H 16.984091 14.069087 10.905599 134 H 10.703532 11.282440 12.783147 135 H 10.768667 12.701669 11.695720 136 H 11.851993 12.617635 13.128622 137 H 17.192744 11.533574 10.991587 138 H 17.281932 9.889912 11.699889 139 H 15.705313 10.753352 11.620983 140 H 15.580390 4.711557 8.866485 141 H 14.494246 3.621270 9.794645 142 H 15.925513 4.361233 10.596276 143 H 14.329919 4.093426 3.031973 144 H 15.563350 5.207083 2.366318 145 H 13.832731 5.698594 2.409187 146 H 17.546288 11.823374 4.236181 147 H 18.193602 10.270206 3.597481 148 H 17.589973 10.366756 5.288767 149 H 9.684873 6.828369 0.855717 150 H 9.664486 8.574154 1.274610 151 H 8.810043 7.398910 2.319412 152 H 12.517806 2.267772 3.157762 153 H 12.384083 1.284778 4.656015 154 H 13.266822 2.848061 4.693814 155 H 10.124788 1.906723 10.851822 156 H 10.510130 1.010929 9.340120 157 H 9.165616 2.194718 9.355900 158 H 11.943988 7.970484 11.623167 159 H 11.378657 7.082325 13.081914 160 H 10.786584 8.744255 12.746913 ---------------------------------------------------------------------- Energy is -20.834964835 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.366 4.544 Dihedral: 7 39 9 40 -5.669 -5.496 Dihedral: 40 9 31 10 5.928 5.258 Dihedral: 10 31 23 28 -5.637 -5.341 Dihedral: 28 23 12 14 5.465 4.829 Dihedral: 14 12 6 13 -5.524 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658992 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 268 -18979.0173749 -0.0001137 0.001188 0.040638 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623957Ha -20.4415472Ha 1.45E-02 250.2m 1 Ef -18978.617427Ha -20.4350173Ha 1.13E-02 250.2m 2 Ef -18978.625080Ha -20.4426703Ha 2.49E-03 250.3m 3 Ef -18978.624388Ha -20.4419783Ha 1.23E-03 250.3m 4 Ef -18978.624276Ha -20.4418655Ha 8.33E-04 250.4m 5 Ef -18978.624236Ha -20.4418259Ha 5.62E-04 250.4m 6 Ef -18978.624233Ha -20.4418233Ha 9.06E-05 250.5m 7 Ef -18978.624253Ha -20.4418433Ha 3.79E-05 250.5m 8 Ef -18978.624257Ha -20.4418470Ha 1.85E-05 250.6m 9 Ef -18978.624258Ha -20.4418484Ha 1.05E-05 250.6m 10 Ef -18978.624259Ha -20.4418494Ha 5.62E-06 250.7m 11 Ef -18978.624260Ha -20.4418503Ha 2.47E-06 250.7m 12 Ef -18978.624261Ha -20.4418509Ha 1.04E-06 250.8m 13 Ef -18978.624261Ha -20.4418510Ha 6.22E-07 250.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16943Ha -4.610eV Energy of Lowest Unoccupied Molecular Orbital: -0.11511Ha -3.132eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.711662 21.065438 17.664645 0.000046 -0.000758 -0.000176 df S 14.363145 22.112984 21.487774 -0.000318 0.000022 0.000259 df Au 15.835574 18.663602 8.768405 -0.000188 0.000315 0.000152 df S 13.464131 19.343266 4.889026 0.000171 0.000117 0.000045 df Au 18.016982 24.272236 13.254711 0.000004 0.000234 -0.000182 df Au 21.877950 26.603698 16.137824 0.000695 0.003103 -0.000099 df Au 13.670249 25.279578 10.333818 -0.001077 0.002318 0.000049 df Au 14.631467 15.417784 13.201212 -0.000577 -0.000573 0.000100 df Au 10.687418 17.597708 16.043078 -0.002603 -0.001239 -0.000223 df Au 16.049818 11.161615 10.331209 -0.001505 -0.002327 0.000006 df Au 23.315555 22.498044 13.266673 -0.000348 0.000182 0.000197 df Au 27.368892 20.325939 15.715325 -0.002399 0.000772 -0.000171 df Au 21.971036 26.865821 10.790457 -0.000706 -0.003804 -0.000276 df Au 27.036229 20.292804 10.361747 0.002355 -0.000173 0.000127 df Au 13.532503 20.921204 13.205856 -0.000406 -0.000350 0.000037 df S 8.121413 15.927427 19.395362 0.000360 0.000219 0.000013 df S 29.833072 19.511193 6.857621 -0.000060 0.000354 -0.000301 df Au 24.038763 16.962288 13.236909 0.000328 0.000841 -0.000497 df Au 21.857494 19.605371 17.683866 -0.000013 -0.000043 -0.000865 df S 23.924570 21.080718 21.529247 0.000339 -0.000081 0.000459 df Au 20.235488 21.694676 8.775953 -0.000258 0.000100 0.000005 df S 22.156819 23.386091 4.943059 0.000316 0.000403 -0.000082 df Au 24.160794 12.459337 16.080042 0.002217 -0.001311 -0.000361 df S 21.149507 30.916414 8.790773 0.000463 0.000060 -0.000251 df S 21.633097 29.411432 19.702910 -0.000022 0.000222 -0.000329 df Au 19.836974 13.228932 13.238164 0.000220 0.000004 -0.000149 df S 26.622840 11.137376 19.686994 -0.000383 -0.000376 -0.000081 df Au 24.301808 12.233370 10.748098 -0.002009 0.001630 0.000041 df S 28.207930 11.005265 8.704718 -0.000320 0.000387 0.000226 df S 31.027616 18.598196 17.857911 -0.000372 -0.000442 0.000265 df Au 15.858124 10.843727 15.670529 0.001639 0.001997 -0.000023 df S 12.516815 8.425640 17.701783 -0.000455 0.000178 0.000029 df S 13.947030 9.127138 6.847359 0.000358 0.000002 0.000029 df S 12.982973 28.086964 6.819123 -0.000353 0.000318 -0.000001 df Au 17.984628 15.880791 17.641631 -0.000155 0.000086 -0.000728 df S 18.244419 13.434875 21.538312 -0.000149 0.000361 0.000605 df Au 20.674377 16.352913 8.779637 0.000075 0.000529 0.000383 df S 21.258189 13.894068 4.934242 0.000015 0.000119 -0.000444 df Au 13.417901 25.501340 15.682290 0.001117 -0.002820 -0.000041 df Au 10.448677 17.569892 10.693582 0.003273 0.001435 0.000311 df S 7.396815 14.810308 8.655584 0.000046 -0.000446 -0.000112 df S 12.978534 29.547293 17.811344 -0.000857 0.000123 0.000101 df Au 10.305589 12.176292 18.496784 -0.000411 -0.000369 0.000404 df Au 10.715148 12.001166 7.824142 0.000005 0.000162 0.000005 df Au 17.327118 29.488004 18.689701 0.000944 -0.000047 0.000796 df Au 17.065594 29.475640 7.852130 -0.000108 -0.000027 -0.000223 df Au 28.806341 14.873259 18.722013 -0.000259 0.000123 0.000081 df Au 29.056920 15.269920 7.883704 0.000154 -0.000641 0.000059 df Au 20.788069 10.009445 7.066457 0.000247 -0.000012 -0.000070 df S 20.487063 5.911961 8.814208 -0.000685 -0.000171 0.000773 df Au 20.873542 6.488466 13.189186 0.000215 -0.000437 0.000248 df Au 19.890760 9.912084 19.370495 0.000154 -0.000056 -0.000205 df S 21.476250 6.164855 17.560358 0.000427 0.000668 -0.000658 df Au 25.690970 25.001331 7.106464 -0.000002 0.000160 -0.000118 df S 29.319641 26.865871 8.894843 -0.000685 0.000538 -0.000330 df Au 28.681609 26.884215 13.283992 -0.000195 -0.000182 -0.000480 df Au 26.196822 24.276965 19.420040 -0.000126 -0.000116 0.000222 df S 28.735258 27.508442 17.678574 0.000229 0.000093 -0.000262 df Au 10.322737 21.691437 6.993819 0.000297 -0.000200 -0.000115 df S 6.925029 23.982106 8.752732 -0.000126 -0.000011 0.000299 df Au 7.138640 23.354792 13.139210 0.000304 -0.000134 0.000033 df Au 10.494631 22.503019 19.318947 0.000125 0.000009 0.000038 df S 6.459933 23.076889 17.512187 0.000144 0.000306 0.000127 df Au 18.902607 18.867138 13.213540 0.000611 -0.000127 -0.000072 df C 6.532227 15.937916 5.478331 0.000323 -0.000218 0.000153 df C 12.914464 6.075982 8.156901 0.000293 -0.000209 -0.000035 df C 4.979809 15.602553 17.938306 -0.000324 0.000206 0.000095 df C 13.474302 7.394522 20.884970 0.000462 -0.000141 0.000357 df C 5.484378 26.304536 18.330850 0.000263 -0.000035 -0.000304 df C 4.052865 22.229211 7.893634 -0.000110 -0.000139 0.000184 df C 15.288475 21.697033 3.112635 -0.000569 -0.000740 0.000235 df C 14.090988 19.111178 23.197139 -0.000079 0.000743 -0.000128 df C 11.571172 29.197623 20.970410 -0.000090 -0.000366 -0.000391 df C 23.000956 32.404192 18.596612 0.000298 -0.000206 0.000088 df C 22.660000 31.120655 5.664338 0.000279 -0.000227 0.000383 df C 10.779687 30.479850 8.042046 -0.000200 -0.000405 -0.000169 df C 23.385210 20.610890 3.260008 -0.000005 0.000212 0.000657 df C 29.147254 30.235463 8.104826 -0.000466 -0.000888 0.000446 df C 32.003036 26.704340 18.535759 0.000229 -0.000450 0.000014 df C 21.464461 22.756708 23.310699 0.000112 0.000002 0.000236 df C 31.469861 19.985884 21.017666 -0.000059 0.000217 0.000479 df C 28.606775 8.506415 18.582503 0.000034 0.000064 0.000437 df C 27.631334 9.739145 5.516258 -0.000117 0.000044 -0.000674 df C 32.991909 20.286280 8.084592 -0.000090 0.000294 -0.000023 df C 18.294130 14.275592 3.174850 0.000590 -0.000014 0.000293 df C 23.497858 4.357872 8.036545 0.001745 -0.000112 -0.000381 df C 19.179570 3.708951 18.435538 -0.001001 -0.000104 0.000423 df C 20.978968 14.729560 23.230351 -0.000174 -0.000406 -0.000272 df H 6.058236 14.284582 4.317387 0.000058 -0.000570 -0.000416 df H 8.078052 17.006952 4.608807 0.000518 0.000414 0.000043 df H 4.858742 17.149194 5.670453 -0.000758 0.000132 -0.000017 df H 12.202116 6.288887 10.088583 -0.000040 0.000178 0.000317 df H 14.558076 4.813212 8.140882 -0.000336 -0.000012 -0.000055 df H 11.427278 5.331451 6.918348 -0.000010 0.000246 -0.000353 df H 3.855958 14.328228 19.128623 -0.000043 -0.000119 0.000520 df H 5.120872 14.857833 16.012361 0.000178 0.000006 -0.000181 df H 4.126909 17.491039 17.907673 0.000093 -0.000167 -0.000118 df H 14.532651 5.625683 20.681401 -0.000576 -0.000399 -0.000225 df H 11.755270 7.044269 21.993546 -0.000080 -0.000334 0.000405 df H 14.647044 8.825046 21.813090 0.000019 0.000630 -0.000305 df H 5.311002 26.415137 20.395363 -0.000025 0.000052 0.000363 df H 3.636420 26.640876 17.450912 -0.000178 -0.000010 -0.000218 df H 6.854303 27.695893 17.644903 -0.000041 0.000063 0.000208 df H 4.073355 20.330254 8.713543 -0.000109 0.000058 0.000088 df H 3.958931 22.127352 5.824460 0.000109 -0.000130 -0.000295 df H 2.428047 23.293280 8.622501 -0.000253 0.000047 0.000200 df H 14.164885 22.262180 1.461741 -0.000208 -0.000034 -0.000795 df H 17.051447 20.796743 2.491344 0.000565 -0.000137 -0.000235 df H 15.743593 23.353098 4.268697 0.000089 0.000468 0.000029 df H 15.950560 18.689913 24.013398 0.000226 0.000120 0.000133 df H 13.522520 17.566629 21.943096 -0.000004 -0.000050 -0.000163 df H 12.696202 19.351799 24.712388 -0.000035 -0.000060 0.000087 df H 12.176519 27.436468 21.873369 0.000317 -0.000229 -0.000167 df H 9.508786 29.215160 20.762956 -0.000295 0.000377 0.000221 df H 12.165474 30.828131 22.106601 0.000220 0.000285 -0.000125 df H 22.487010 32.784797 16.627797 0.000063 -0.000198 -0.000148 df H 25.059668 32.224291 18.772348 0.000020 -0.000034 0.000502 df H 22.308173 33.919774 19.831492 -0.000325 0.000046 0.000468 df H 21.433116 32.237219 4.419791 -0.000661 0.000041 -0.000202 df H 22.972204 29.233942 4.869926 0.000001 -0.000673 0.000694 df H 24.475314 32.092232 5.908954 0.000653 0.000324 0.000180 df H 8.883554 29.645082 7.980570 0.000089 0.000333 -0.000228 df H 10.874006 32.134817 6.794043 0.000087 0.000230 -0.000324 df H 11.251173 31.016099 9.985100 -0.000087 -0.000147 0.000183 df H 24.754486 21.264137 1.844226 0.000263 0.000221 -0.000456 df H 21.780454 19.702077 2.307328 -0.000252 0.000019 -0.000548 df H 24.276930 19.256332 4.546033 0.000192 -0.000529 0.000091 df H 29.190363 30.415326 6.038336 -0.000137 0.000193 -0.000377 df H 30.812732 31.160920 8.925411 0.000178 0.000299 0.000071 df H 27.423901 31.087038 8.868656 0.000018 -0.000028 -0.000173 df H 33.223038 28.246296 17.872453 0.000285 0.000559 0.000008 df H 32.578739 24.917529 17.663923 -0.000095 -0.000105 -0.000264 df H 32.104212 26.571849 20.603344 -0.000172 -0.000257 0.000438 df H 20.221680 21.324934 24.152810 -0.000101 -0.000279 0.000246 df H 20.348826 24.009449 22.099079 -0.000298 0.000232 0.000156 df H 22.392672 23.848729 24.809448 0.000341 -0.000023 0.000325 df H 32.458487 21.791166 20.786834 0.000380 -0.000092 0.000193 df H 32.651927 18.683628 22.115998 0.000030 0.000082 0.000012 df H 29.659305 20.288595 21.969586 -0.000010 -0.000134 -0.000244 df H 29.438226 8.896530 16.726046 0.000431 -0.000074 -0.000334 df H 27.392286 6.827590 18.479308 0.000007 -0.000353 -0.000062 df H 30.102267 8.220254 19.991125 -0.000014 0.000098 0.000502 df H 27.062469 7.758052 5.712618 0.000332 0.000348 -0.000002 df H 29.415056 9.848009 4.467415 -0.000335 -0.000135 0.000402 df H 26.151646 10.801362 4.537759 0.000079 -0.000111 0.000277 df H 33.167770 22.351397 8.033155 -0.000079 -0.000186 -0.000209 df H 34.396036 19.417308 6.828976 0.000128 -0.000089 -0.000289 df H 33.238913 19.595776 10.019443 0.000027 -0.000185 -0.000016 df H 18.297003 12.904023 1.618869 0.000306 -0.000282 -0.000462 df H 18.256219 16.203998 2.411128 -0.000217 0.000523 -0.000295 df H 16.641624 13.981645 4.384782 -0.000372 -0.000053 0.000156 df H 23.665758 4.286612 5.972138 -0.000205 0.000304 0.000182 df H 23.420308 2.434911 8.807959 -0.000459 0.000120 0.000068 df H 25.078259 5.395194 8.871910 -0.001051 0.000082 0.000254 df H 19.125170 3.601818 20.504491 0.000077 0.000500 -0.000102 df H 19.842809 1.911581 17.640824 0.000181 0.000020 -0.000399 df H 17.308082 4.160734 17.680489 0.000400 0.000223 -0.000032 df H 22.577515 15.063084 21.961366 0.000053 0.000159 -0.000117 df H 21.509165 13.386566 24.718207 -0.000299 -0.000026 0.000097 df H 20.391009 16.524930 24.083927 0.000042 -0.000120 0.000128 df binding energy -20.8350781Ha -566.95156eV -13074.470kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.4746569Ha Electrostatic = 0.3869712Ha Exchange-correlation = 7.3399124Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3932270Ha ===================== Total DFT-D energy = -18979.0174881Ha Total Energy Binding E Time Iter Ef -18979.017488Ha -20.8350781Ha 251.0m 15 Df binding energy extrapolated to T=0K -20.8350781 Ha -566.95156 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 269 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.843431 11.147350 9.347728 2 S 7.600649 11.701687 11.370840 3 Au 8.379825 9.876353 4.640040 4 S 7.124911 10.236016 2.587161 5 Au 9.534176 12.844314 7.014091 6 Au 11.577313 14.078071 8.539769 7 Au 7.233984 13.377377 5.468421 8 Au 7.742639 8.158740 6.985780 9 Au 5.655538 9.312306 8.489631 10 Au 8.493198 5.906473 5.467040 11 Au 12.338060 11.905452 7.020421 12 Au 14.482994 10.756024 8.316192 13 Au 11.626572 14.216780 5.710064 14 Au 14.306956 10.738489 5.483200 15 Au 7.161092 11.071024 6.988238 16 S 4.297667 8.428431 10.263584 17 S 15.786982 10.324879 3.628897 18 Au 12.720766 8.976056 7.004671 19 Au 11.566488 10.374716 9.357899 20 S 12.660337 11.155436 11.392787 21 Au 10.708159 11.480328 4.644034 22 S 11.724884 12.375387 2.615754 23 Au 12.785342 6.593197 8.509192 24 S 11.191837 16.360262 4.651877 25 S 11.447742 15.563860 10.426331 26 Au 10.497275 7.000449 7.005335 27 S 14.088200 5.893646 10.417909 28 Au 12.859963 6.473621 5.687649 29 S 14.926994 5.823736 4.606338 30 S 16.419107 9.841741 9.450000 31 Au 8.391758 5.738253 8.292487 32 S 6.623613 4.458657 9.367380 33 S 7.380451 4.829874 3.623466 34 S 6.870293 14.862981 3.608524 35 Au 9.517056 8.403753 9.335549 36 S 9.654531 7.109430 11.397584 37 Au 10.940409 8.653589 4.645984 38 S 11.249349 7.352424 2.611088 39 Au 7.100448 13.494728 8.298711 40 Au 5.529202 9.297586 5.658800 41 S 3.914226 7.837277 4.580338 42 S 6.867945 15.635754 9.425357 43 Au 5.453483 6.443416 9.788077 44 Au 5.670212 6.350744 4.140358 45 Au 9.169116 15.604380 9.890164 46 Au 9.030724 15.597837 4.155168 47 Au 15.243659 7.870590 9.907263 48 Au 15.376260 8.080494 4.171877 49 Au 11.000572 5.296770 3.739408 50 S 10.841287 3.128475 4.664278 51 Au 11.045803 3.433549 6.979416 52 Au 10.525737 5.245249 10.250424 53 S 11.364742 3.262301 9.292541 54 Au 13.595076 13.230135 3.760579 55 S 15.515286 14.216807 4.706948 56 Au 15.177654 14.226514 7.029586 57 Au 13.862761 12.846817 10.276643 58 S 15.206044 14.556840 9.355099 59 Au 5.462557 11.478614 3.700970 60 S 3.664567 12.690784 4.631746 61 Au 3.777606 12.358823 6.952971 62 Au 5.553519 11.908085 10.223147 63 S 3.418449 12.211764 9.267050 64 Au 10.002829 9.984059 6.992304 65 C 3.456706 8.433982 2.899008 66 C 6.834040 3.215271 4.316446 67 C 2.635201 8.256516 9.492543 68 C 7.130294 3.913013 11.051850 69 C 2.902208 13.919761 9.700268 70 C 2.144684 11.763192 4.177131 71 C 8.090312 11.481576 1.647135 72 C 7.456630 10.113200 12.275397 73 C 6.123201 15.450717 11.097063 74 C 12.171582 17.147560 9.840903 75 C 11.991156 16.468341 2.997438 76 C 5.704365 16.129242 4.255668 77 C 12.374920 10.906813 1.725122 78 C 15.424062 15.999918 4.288889 79 C 16.935277 14.131328 9.808701 80 C 11.358503 12.042331 12.335490 81 C 16.653133 10.576074 11.122070 82 C 15.138054 4.501401 9.833437 83 C 14.621872 5.153733 2.919078 84 C 17.458567 10.735037 4.278182 85 C 9.680836 7.554318 1.680058 86 C 12.434531 2.306086 4.252756 87 C 10.149392 1.962692 9.755667 88 C 11.101592 7.794548 12.292972 89 H 3.205880 7.559075 2.284663 90 H 4.274721 8.999691 2.438876 91 H 2.571136 9.074962 3.000675 92 H 6.457082 3.327936 5.338648 93 H 7.703802 2.547042 4.307969 94 H 6.047055 2.821282 3.661032 95 H 2.040485 7.582171 10.122432 96 H 2.709849 7.862427 8.473376 97 H 2.183866 9.255859 9.476332 98 H 7.690348 2.976983 10.944126 99 H 6.220621 3.727667 11.638483 100 H 7.750882 4.670013 11.542990 101 H 2.810461 13.978289 10.792762 102 H 1.924310 14.097744 9.234625 103 H 3.627141 14.656035 9.337280 104 H 2.155527 10.758307 4.611008 105 H 2.094976 11.709291 3.082172 106 H 1.284867 12.326273 4.562831 107 H 7.495734 11.780638 0.773520 108 H 9.023237 11.005162 1.318363 109 H 8.331151 12.357927 2.258897 110 H 8.440673 9.890276 12.707343 111 H 7.155809 9.295860 11.611786 112 H 6.718541 10.240531 13.077232 113 H 6.443536 14.518754 11.574888 114 H 5.031833 15.459997 10.987283 115 H 6.437692 16.313544 11.698310 116 H 11.899613 17.348967 8.799051 117 H 13.261005 17.052360 9.933899 118 H 11.804977 17.949571 10.494373 119 H 11.341917 17.059202 2.338853 120 H 12.156367 15.469936 2.577054 121 H 12.951778 16.982478 3.126884 122 H 4.700975 15.687502 4.223136 123 H 5.754276 17.005013 3.595253 124 H 5.953865 16.413013 5.283887 125 H 13.099510 11.252497 0.975922 126 H 11.525720 10.425890 1.220985 127 H 12.846798 10.190012 2.405657 128 H 15.446875 16.095098 3.195350 129 H 16.305395 16.489649 4.723124 130 H 14.512103 16.450552 4.693091 131 H 17.580874 14.947296 9.457695 132 H 17.239926 13.185788 9.347345 133 H 16.988817 14.061217 10.902820 134 H 10.700852 11.284669 12.781116 135 H 10.768135 12.705253 11.694329 136 H 11.849691 12.620204 13.128594 137 H 17.176292 11.531388 10.999919 138 H 17.278656 9.886950 11.703282 139 H 15.695028 10.736262 11.625804 140 H 15.578038 4.707841 8.851042 141 H 14.495374 3.613005 9.778829 142 H 15.929434 4.349971 10.578848 143 H 14.320842 4.105384 3.022987 144 H 15.565778 5.211342 2.364054 145 H 13.838855 5.715835 2.401279 146 H 17.551628 11.827850 4.250963 147 H 18.201598 10.275197 3.613738 148 H 17.589275 10.369638 5.302061 149 H 9.682357 6.828515 0.856669 150 H 9.660775 8.574786 1.275914 151 H 8.806368 7.398768 2.320327 152 H 12.523380 2.268377 3.160320 153 H 12.393493 1.288500 4.660971 154 H 13.270843 2.855014 4.694812 155 H 10.120604 1.906000 10.850510 156 H 10.500363 1.011565 9.335122 157 H 9.159043 2.201766 9.356112 158 H 11.947506 7.971041 11.621454 159 H 11.382160 7.083865 13.080312 160 H 10.790457 8.744617 12.744665 ---------------------------------------------------------------------- Energy is -20.835078051 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.356 4.544 Dihedral: 7 39 9 40 -5.645 -5.496 Dihedral: 40 9 31 10 5.912 5.258 Dihedral: 10 31 23 28 -5.621 -5.341 Dihedral: 28 23 12 14 5.477 4.829 Dihedral: 14 12 6 13 -5.507 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658992 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 269 -18979.0174881 -0.0001132 0.001745 0.034705 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624059Ha -20.4416489Ha 1.45E-02 251.1m 1 Ef -18978.617595Ha -20.4351845Ha 1.13E-02 251.2m 2 Ef -18978.625234Ha -20.4428237Ha 2.49E-03 251.2m 3 Ef -18978.624531Ha -20.4421207Ha 1.21E-03 251.3m 4 Ef -18978.624418Ha -20.4420084Ha 8.10E-04 251.3m 5 Ef -18978.624382Ha -20.4419721Ha 5.49E-04 251.4m 6 Ef -18978.624383Ha -20.4419730Ha 9.06E-05 251.4m 7 Ef -18978.624403Ha -20.4419933Ha 3.82E-05 251.5m 8 Ef -18978.624407Ha -20.4419974Ha 1.87E-05 251.5m 9 Ef -18978.624409Ha -20.4419988Ha 1.05E-05 251.6m 10 Ef -18978.624410Ha -20.4419996Ha 6.26E-06 251.6m 11 Ef -18978.624411Ha -20.4420005Ha 2.57E-06 251.7m 12 Ef -18978.624411Ha -20.4420010Ha 1.13E-06 251.7m 13 Ef -18978.624411Ha -20.4420012Ha 6.68E-07 251.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16943Ha -4.610eV Energy of Lowest Unoccupied Molecular Orbital: -0.11512Ha -3.133eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.706635 21.068834 17.664369 0.000120 -0.000671 -0.000302 df S 14.360564 22.109787 21.492168 -0.000097 0.000100 0.000349 df Au 15.832865 18.660800 8.772139 -0.000244 0.000221 0.000442 df S 13.468061 19.346885 4.886693 -0.000025 -0.000378 0.000006 df Au 18.020456 24.271428 13.258757 -0.000047 0.000115 -0.000014 df Au 21.879847 26.601630 16.142113 0.000637 0.003342 0.000401 df Au 13.671910 25.280596 10.337686 -0.001103 0.002213 0.000282 df Au 14.629867 15.414327 13.202556 -0.000622 -0.000517 0.000122 df Au 10.685074 17.593199 16.043574 -0.002931 -0.001580 0.000138 df Au 16.054446 11.159936 10.327644 -0.001515 -0.002472 -0.000213 df Au 23.320196 22.496694 13.265453 -0.000373 0.000104 -0.000074 df Au 27.370911 20.318494 15.721658 -0.002091 0.000678 0.000124 df Au 21.975991 26.865527 10.788823 -0.000518 -0.003659 -0.000554 df Au 27.041210 20.287836 10.366226 0.002486 -0.000147 0.000065 df Au 13.532533 20.921983 13.204694 -0.000112 -0.000043 -0.000102 df S 8.111878 15.928691 19.389827 0.000379 0.000084 -0.000353 df S 29.843348 19.517610 6.863190 0.000167 0.000616 -0.000426 df Au 24.034076 16.959813 13.244643 0.000151 0.000534 -0.000352 df Au 21.850557 19.612893 17.685057 -0.000298 -0.000082 -0.000850 df S 23.923637 21.087052 21.527907 0.000368 0.000017 0.000379 df Au 20.239129 21.690317 8.780876 -0.000138 0.000043 0.000116 df S 22.160718 23.378247 4.946630 0.000346 0.000743 0.000426 df Au 24.158864 12.459353 16.082934 0.002193 -0.001240 -0.000305 df S 21.143900 30.913921 8.790497 0.000409 0.000031 -0.000376 df S 21.645206 29.419450 19.695812 -0.000059 0.000041 -0.000592 df Au 19.838688 13.222806 13.239143 0.000255 -0.000141 -0.000038 df S 26.628151 11.125923 19.678242 -0.000326 -0.000374 -0.000333 df Au 24.305393 12.237520 10.747000 -0.001889 0.001664 -0.000024 df S 28.209688 11.011837 8.703511 -0.000446 0.000644 0.000005 df S 31.028442 18.590564 17.859818 -0.000525 -0.000187 0.000842 df Au 15.862950 10.839100 15.669438 0.001802 0.001966 -0.000028 df S 12.516088 8.429464 17.702850 -0.000283 -0.000214 0.000511 df S 13.946100 9.115686 6.854624 0.000201 -0.000181 0.000290 df S 12.972350 28.094175 6.825470 -0.000607 0.000553 -0.000176 df Au 17.989559 15.883689 17.640092 0.000006 0.000120 -0.000659 df S 18.249472 13.437364 21.533982 -0.000046 0.000277 0.000286 df Au 20.674776 16.351694 8.782488 0.000159 0.000586 0.000348 df S 21.254985 13.895883 4.936354 0.000146 0.000215 -0.000282 df Au 13.419041 25.501229 15.685527 0.001075 -0.002662 0.000028 df Au 10.446430 17.566750 10.692939 0.003119 0.001305 0.000248 df S 7.400018 14.804131 8.651449 -0.000006 -0.000328 -0.000540 df S 12.988534 29.543885 17.815974 -0.000898 -0.000335 0.000303 df Au 10.299501 12.180992 18.491460 -0.000527 -0.000013 0.000430 df Au 10.717389 11.993039 7.824937 0.000110 0.000101 -0.000017 df Au 17.336799 29.491428 18.690838 0.000905 -0.000019 0.000743 df Au 17.057305 29.479917 7.860078 0.000051 0.000097 -0.000058 df Au 28.814491 14.862627 18.721670 -0.000102 0.000316 0.000196 df Au 29.063697 15.274042 7.889740 0.000085 -0.001065 0.000247 df Au 20.790380 10.008842 7.066360 0.000327 -0.000209 -0.000044 df S 20.486744 5.913642 8.815463 -0.000930 0.000042 0.000802 df Au 20.872535 6.489364 13.189901 0.000181 -0.000540 0.000187 df Au 19.890706 9.911221 19.373705 -0.000048 0.000126 -0.000009 df S 21.476816 6.164806 17.560852 0.000556 0.000684 -0.000669 df Au 25.691368 25.001570 7.105906 -0.000156 0.000267 -0.000123 df S 29.316736 26.871751 8.893529 -0.000661 0.000587 -0.000256 df Au 28.682261 26.887017 13.281841 -0.000133 -0.000206 -0.000682 df Au 26.197658 24.280741 19.416524 0.000033 0.000103 0.000057 df S 28.737347 27.508646 17.678127 0.000358 -0.000101 0.000095 df Au 10.322023 21.692152 6.992675 0.000096 -0.000100 -0.000044 df S 6.921994 23.981281 8.749412 -0.000168 0.000257 0.000315 df Au 7.138866 23.355403 13.136385 0.000345 -0.000202 0.000195 df Au 10.492678 22.506038 19.319230 0.000053 0.000196 -0.000033 df S 6.459028 23.081038 17.507758 -0.000136 0.000375 -0.000105 df Au 18.899679 18.865857 13.213446 0.000559 -0.000137 -0.000188 df C 6.537815 15.931031 5.477031 0.000365 -0.000375 0.000923 df C 12.917058 6.072377 8.179917 0.000091 -0.000187 0.000241 df C 4.977135 15.608141 17.918889 -0.000560 -0.000013 -0.000123 df C 13.467767 7.405428 20.885630 0.000326 -0.000026 -0.000038 df C 5.488230 26.308630 18.327382 0.000379 -0.000475 -0.000393 df C 4.052480 22.222587 7.892380 -0.000015 -0.000131 0.000214 df C 15.294550 21.706214 3.113185 -0.000071 -0.000303 -0.000013 df C 14.087833 19.104310 23.198570 -0.000129 -0.000189 0.000355 df C 11.578994 29.199192 20.972589 -0.000009 -0.000289 -0.000547 df C 23.008360 32.409459 18.573614 0.000300 0.000465 -0.000046 df C 22.649309 31.117042 5.661943 0.000168 -0.000092 0.000462 df C 10.771950 30.479497 8.066876 -0.000119 -0.000105 0.000008 df C 23.387511 20.599467 3.260705 0.000272 -0.000323 -0.000135 df C 29.140436 30.241271 8.106316 -0.000421 -0.000699 0.000355 df C 32.001927 26.699680 18.532191 -0.000048 -0.000233 -0.000154 df C 21.462499 22.761611 23.309316 0.000173 -0.000219 0.000120 df C 31.461169 19.974720 21.016436 -0.000378 0.000054 -0.000264 df C 28.604610 8.496871 18.558034 -0.000060 0.000181 0.000377 df C 27.635697 9.750212 5.514886 -0.000074 0.000203 0.000173 df C 32.995963 20.291931 8.104452 0.000154 0.000148 0.000121 df C 18.289160 14.276122 3.176778 0.000270 0.000057 0.000068 df C 23.498991 4.360247 8.039718 0.001605 -0.000343 -0.000172 df C 19.177792 3.710018 18.432148 -0.000603 -0.000112 -0.000084 df C 20.984036 14.730618 23.228447 0.000228 -0.000166 0.000054 df H 6.052967 14.279759 4.315868 0.000070 -0.000766 -0.000685 df H 8.087959 16.990061 4.602103 0.000556 0.000446 -0.000043 df H 4.872691 17.154545 5.668349 -0.000793 0.000274 -0.000037 df H 12.212741 6.294890 10.111581 0.000066 0.000224 -0.000330 df H 14.559305 4.808605 8.160497 -0.000415 0.000109 -0.000159 df H 11.423728 5.324334 6.953053 0.000297 0.000420 -0.000011 df H 3.846548 14.331425 19.098614 0.000082 0.000107 0.000323 df H 5.133719 14.868891 15.994088 0.000450 0.000223 0.000405 df H 4.125093 17.496544 17.887806 0.000152 -0.000287 -0.000088 df H 14.547072 5.649798 20.687169 -0.000644 -0.000127 -0.000204 df H 11.747756 7.034776 21.984661 0.000188 -0.000232 0.000286 df H 14.619438 8.844379 21.825038 -0.000204 0.000320 -0.000297 df H 5.314276 26.419383 20.392609 -0.000121 0.000078 0.000606 df H 3.639743 26.646622 17.449075 -0.000141 -0.000005 -0.000197 df H 6.856769 27.702487 17.640464 0.000082 0.000392 0.000071 df H 4.068867 20.325957 8.718077 -0.000306 0.000002 0.000084 df H 3.959150 22.114156 5.823557 0.000033 -0.000164 -0.000257 df H 2.427204 23.289058 8.615171 -0.000078 -0.000057 0.000099 df H 14.172030 22.267495 1.461221 -0.000079 -0.000084 -0.000562 df H 17.058858 20.808652 2.494936 0.000313 0.000015 -0.000182 df H 15.744199 23.364456 4.266882 0.000060 0.000383 -0.000296 df H 15.947560 18.686966 24.010958 -0.000355 0.000383 -0.000262 df H 13.522176 17.563175 21.942258 0.000254 0.000445 0.000189 df H 12.694160 19.344336 24.712976 0.000269 -0.000034 -0.000241 df H 12.199188 27.446689 21.881223 0.000449 -0.000096 -0.000377 df H 9.517315 29.196919 20.759809 -0.000222 0.000525 0.000191 df H 12.153356 30.838348 22.106717 0.000027 0.000240 0.000076 df H 22.490151 32.774546 16.604307 0.000113 -0.000517 0.000238 df H 25.067364 32.233883 18.746786 -0.000058 -0.000003 0.000434 df H 22.313238 33.927262 19.802272 -0.000239 -0.000372 0.000340 df H 21.426599 32.245640 4.422507 -0.000911 0.000122 -0.000359 df H 22.947287 29.230313 4.861035 0.000065 -0.000805 0.000635 df H 24.473598 32.072186 5.908462 0.000922 0.000251 0.000363 df H 8.876053 29.642661 8.005929 -0.000077 0.000124 -0.000335 df H 10.862919 32.140962 6.827811 0.000129 0.000139 -0.000311 df H 11.253851 31.001469 10.010559 0.000133 -0.000379 -0.000013 df H 24.749516 21.250669 1.839453 -0.000089 -0.000025 -0.000191 df H 21.781177 19.687106 2.317135 0.000149 0.000121 -0.000367 df H 24.283056 19.250365 4.548314 -0.000025 -0.000311 -0.000027 df H 29.187413 30.423126 6.040926 -0.000021 0.000145 -0.000111 df H 30.803712 31.165104 8.928883 -0.000347 0.000012 -0.000118 df H 27.418706 31.093839 8.871474 0.000266 0.000046 -0.000129 df H 33.225113 28.237574 17.868624 0.000098 0.000274 0.000219 df H 32.575395 24.911042 17.663181 -0.000084 -0.000038 -0.000158 df H 32.106393 26.569508 20.599113 -0.000092 -0.000202 0.000168 df H 20.218395 21.329334 24.150267 -0.000235 -0.000456 0.000383 df H 20.349795 24.014572 22.094902 -0.000197 0.000321 0.000027 df H 22.387078 23.855965 24.809671 0.000316 0.000201 0.000519 df H 32.435743 21.788062 20.790830 0.000363 -0.000215 0.000241 df H 32.652995 18.682612 22.116762 0.000094 0.000140 0.000125 df H 29.648505 20.261976 21.967597 0.000178 -0.000337 -0.000461 df H 29.428302 8.896673 16.700469 0.000314 0.000074 -0.000248 df H 27.389663 6.817883 18.452373 -0.000037 -0.000553 -0.000065 df H 30.105713 8.204478 19.959990 0.000046 0.000076 0.000594 df H 27.049534 7.772709 5.705429 0.000219 0.000047 -0.000072 df H 29.423721 9.846266 4.469143 -0.000051 -0.000075 0.000012 df H 26.168451 10.823851 4.528007 -0.000042 -0.000025 0.000043 df H 33.170857 22.357061 8.055120 -0.000177 -0.000201 -0.000244 df H 34.404147 19.422927 6.855068 -0.000167 -0.000024 -0.000085 df H 33.232559 19.599000 10.038556 -0.000096 -0.000144 -0.000360 df H 18.291577 12.901133 1.624612 0.000298 -0.000189 -0.000270 df H 18.253107 16.202514 2.409432 -0.000206 0.000376 -0.000214 df H 16.636674 13.985532 4.386721 -0.000278 -0.000020 -0.000015 df H 23.664248 4.282743 5.975310 -0.000142 0.000318 0.000219 df H 23.427386 2.439871 8.816333 -0.000395 0.000290 -0.000083 df H 25.081213 5.402357 8.866606 -0.000888 0.000092 0.000188 df H 19.127021 3.597102 20.502394 0.000068 0.000456 0.000349 df H 19.837782 1.913240 17.633063 0.000289 -0.000052 -0.000346 df H 17.303645 4.167937 17.683488 -0.000110 0.000422 -0.000102 df H 22.582962 15.062308 21.961545 -0.000297 0.000111 0.000143 df H 21.509970 13.389060 24.717126 -0.000438 0.000313 -0.000212 df H 20.395781 16.525102 24.079497 0.000183 -0.000653 -0.000099 df binding energy -20.8352130Ha -566.95523eV -13074.555kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.5050989Ha Electrostatic = 0.4148885Ha Exchange-correlation = 7.3422869Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3932117Ha ===================== Total DFT-D energy = -18979.0176230Ha Total Energy Binding E Time Iter Ef -18979.017623Ha -20.8352130Ha 252.0m 15 Df binding energy extrapolated to T=0K -20.8352130 Ha -566.95523 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 270 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.840770 11.149147 9.347582 2 S 7.599283 11.699995 11.373165 3 Au 8.378391 9.874870 4.642016 4 S 7.126991 10.237930 2.585927 5 Au 9.536015 12.843887 7.016232 6 Au 11.578317 14.076976 8.542038 7 Au 7.234863 13.377915 5.470468 8 Au 7.741792 8.156911 6.986492 9 Au 5.654298 9.309920 8.489894 10 Au 8.495647 5.905584 5.465154 11 Au 12.340516 11.904738 7.019776 12 Au 14.484062 10.752084 8.319543 13 Au 11.629194 14.216625 5.709199 14 Au 14.309592 10.735861 5.485571 15 Au 7.161108 11.071437 6.987623 16 S 4.292621 8.429101 10.260655 17 S 15.792419 10.328274 3.631844 18 Au 12.718285 8.974747 7.008763 19 Au 11.562817 10.378696 9.358529 20 S 12.659843 11.158787 11.392078 21 Au 10.710086 11.478022 4.646639 22 S 11.726947 12.371236 2.617644 23 Au 12.784320 6.593206 8.510722 24 S 11.188870 16.358942 4.651731 25 S 11.454150 15.568102 10.422575 26 Au 10.498181 6.997208 7.005853 27 S 14.091010 5.887585 10.413277 28 Au 12.861860 6.475817 5.687068 29 S 14.927924 5.827213 4.605700 30 S 16.419545 9.837703 9.451008 31 Au 8.394312 5.735805 8.291909 32 S 6.623229 4.460680 9.367945 33 S 7.379958 4.823814 3.627311 34 S 6.864672 14.866797 3.611883 35 Au 9.519664 8.405286 9.334735 36 S 9.657205 7.110747 11.395293 37 Au 10.940620 8.652944 4.647492 38 S 11.247654 7.353385 2.612206 39 Au 7.101051 13.494669 8.300423 40 Au 5.528013 9.295924 5.658460 41 S 3.915921 7.834009 4.578149 42 S 6.873236 15.633951 9.427808 43 Au 5.450261 6.445903 9.785259 44 Au 5.671398 6.346443 4.140778 45 Au 9.174239 15.606192 9.890765 46 Au 9.026337 15.600100 4.159374 47 Au 15.247972 7.864963 9.907081 48 Au 15.379846 8.082675 4.175071 49 Au 11.001795 5.296451 3.739357 50 S 10.841118 3.129365 4.664942 51 Au 11.045270 3.434023 6.979795 52 Au 10.525709 5.244792 10.252123 53 S 11.365041 3.262275 9.292803 54 Au 13.595287 13.230261 3.760284 55 S 15.513749 14.219918 4.706253 56 Au 15.177999 14.227997 7.028448 57 Au 13.863204 12.848815 10.274782 58 S 15.207149 14.556948 9.354862 59 Au 5.462180 11.478992 3.700364 60 S 3.662962 12.690347 4.629989 61 Au 3.777725 12.359147 6.951476 62 Au 5.552486 11.909683 10.223296 63 S 3.417970 12.213959 9.264707 64 Au 10.001279 9.983382 6.992255 65 C 3.459663 8.430339 2.898320 66 C 6.835413 3.213364 4.328626 67 C 2.633787 8.259472 9.482268 68 C 7.126835 3.918784 11.052199 69 C 2.904246 13.921927 9.698433 70 C 2.144480 11.759687 4.176468 71 C 8.093527 11.486434 1.647427 72 C 7.454960 10.109565 12.276155 73 C 6.127340 15.451547 11.098216 74 C 12.175500 17.150347 9.828733 75 C 11.985498 16.466429 2.996171 76 C 5.700271 16.129055 4.268807 77 C 12.376138 10.900769 1.725491 78 C 15.420455 16.002991 4.289678 79 C 16.934690 14.128862 9.806813 80 C 11.357465 12.044926 12.334759 81 C 16.648534 10.570166 11.121419 82 C 15.136908 4.496351 9.820489 83 C 14.624181 5.159590 2.918352 84 C 17.460712 10.738027 4.288691 85 C 9.678207 7.554598 1.681078 86 C 12.435131 2.307343 4.254435 87 C 10.148450 1.963257 9.753873 88 C 11.104274 7.795107 12.291965 89 H 3.203092 7.556523 2.283859 90 H 4.279964 8.990753 2.435328 91 H 2.578517 9.077794 2.999561 92 H 6.462704 3.331112 5.350818 93 H 7.704452 2.544604 4.318349 94 H 6.045176 2.817516 3.679397 95 H 2.035505 7.583864 10.106551 96 H 2.716647 7.868278 8.463707 97 H 2.182905 9.258772 9.465819 98 H 7.697979 2.989744 10.947179 99 H 6.216645 3.722643 11.633782 100 H 7.736273 4.680244 11.549313 101 H 2.812194 13.980536 10.791304 102 H 1.926069 14.100785 9.233653 103 H 3.628446 14.659525 9.334932 104 H 2.153152 10.756033 4.613408 105 H 2.095092 11.702308 3.081693 106 H 1.284421 12.324039 4.558952 107 H 7.499516 11.783451 0.773245 108 H 9.027159 11.011465 1.320263 109 H 8.331471 12.363938 2.257937 110 H 8.439085 9.888716 12.706052 111 H 7.155627 9.294032 11.611343 112 H 6.717460 10.236582 13.077544 113 H 6.455532 14.524162 11.579045 114 H 5.036346 15.450344 10.985618 115 H 6.431279 16.318951 11.698371 116 H 11.901275 17.343543 8.786621 117 H 13.265078 17.057437 9.920372 118 H 11.807657 17.953534 10.478911 119 H 11.338468 17.063658 2.340290 120 H 12.143181 15.468015 2.572349 121 H 12.950870 16.971870 3.126623 122 H 4.697005 15.686221 4.236555 123 H 5.748409 17.008265 3.613122 124 H 5.955282 16.405271 5.297360 125 H 13.096880 11.245370 0.973397 126 H 11.526102 10.417968 1.226175 127 H 12.850040 10.186854 2.406864 128 H 15.445314 16.099225 3.196720 129 H 16.300622 16.491863 4.724962 130 H 14.509354 16.454151 4.694582 131 H 17.581972 14.942681 9.455669 132 H 17.238157 13.182356 9.346953 133 H 16.989972 14.059978 10.900581 134 H 10.699114 11.286998 12.779771 135 H 10.768648 12.707964 11.692118 136 H 11.846731 12.624033 13.128712 137 H 17.164256 11.529746 11.002033 138 H 17.279221 9.886413 11.703687 139 H 15.689313 10.722176 11.624751 140 H 15.572787 4.707917 8.837508 141 H 14.493986 3.607868 9.764575 142 H 15.931257 4.341623 10.562372 143 H 14.313997 4.113141 3.019183 144 H 15.570363 5.210419 2.364969 145 H 13.847748 5.727735 2.396118 146 H 17.553262 11.830847 4.262586 147 H 18.205891 10.278170 3.627546 148 H 17.585913 10.371344 5.312175 149 H 9.679486 6.826985 0.859708 150 H 9.659128 8.574001 1.275017 151 H 8.803749 7.400825 2.321353 152 H 12.522581 2.266330 3.161998 153 H 12.397239 1.291124 4.665403 154 H 13.272406 2.858804 4.692006 155 H 10.121584 1.903505 10.849400 156 H 10.497702 1.012443 9.331015 157 H 9.156695 2.205577 9.357699 158 H 11.950389 7.970630 11.621549 159 H 11.382586 7.085186 13.079740 160 H 10.792983 8.744708 12.742321 ---------------------------------------------------------------------- Energy is -20.835212972 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.356 4.544 Dihedral: 7 39 9 40 -5.650 -5.496 Dihedral: 40 9 31 10 5.917 5.258 Dihedral: 10 31 23 28 -5.616 -5.341 Dihedral: 28 23 12 14 5.493 4.829 Dihedral: 14 12 6 13 -5.499 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658992 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 270 -18979.0176230 -0.0001349 0.001605 0.046992 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624064Ha -20.4416541Ha 1.45E-02 252.1m 1 Ef -18978.617641Ha -20.4352306Ha 1.13E-02 252.1m 2 Ef -18978.625291Ha -20.4428807Ha 2.48E-03 252.2m 3 Ef -18978.624615Ha -20.4422053Ha 1.24E-03 252.2m 4 Ef -18978.624500Ha -20.4420899Ha 8.27E-04 252.3m 5 Ef -18978.624461Ha -20.4420513Ha 5.60E-04 252.3m 6 Ef -18978.624458Ha -20.4420483Ha 9.10E-05 252.4m 7 Ef -18978.624478Ha -20.4420679Ha 3.80E-05 252.4m 8 Ef -18978.624482Ha -20.4420715Ha 1.85E-05 252.5m 9 Ef -18978.624483Ha -20.4420728Ha 1.05E-05 252.5m 10 Ef -18978.624484Ha -20.4420739Ha 5.51E-06 252.6m 11 Ef -18978.624485Ha -20.4420748Ha 2.46E-06 252.6m 12 Ef -18978.624485Ha -20.4420754Ha 1.04E-06 252.7m 13 Ef -18978.624486Ha -20.4420755Ha 6.21E-07 252.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16945Ha -4.611eV Energy of Lowest Unoccupied Molecular Orbital: -0.11519Ha -3.135eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.701151 21.070097 17.664335 0.000110 -0.000554 -0.000339 df S 14.358052 22.102254 21.495729 0.000077 0.000178 0.000306 df Au 15.830771 18.658928 8.773573 -0.000268 0.000124 0.000623 df S 13.471958 19.351082 4.883623 -0.000158 -0.000711 -0.000008 df Au 18.022810 24.269332 13.261511 -0.000053 -0.000020 0.000121 df Au 21.881516 26.598774 16.142383 0.000583 0.003335 0.000571 df Au 13.673892 25.280927 10.340629 -0.001055 0.002117 0.000398 df Au 14.629673 15.411823 13.202528 -0.000568 -0.000454 0.000120 df Au 10.684822 17.590006 16.042230 -0.002933 -0.001721 0.000253 df Au 16.058186 11.158375 10.326780 -0.001442 -0.002445 -0.000273 df Au 23.323275 22.494808 13.263216 -0.000353 0.000015 -0.000226 df Au 27.371738 20.314277 15.727384 -0.001864 0.000712 0.000328 df Au 21.977787 26.865251 10.784970 -0.000373 -0.003468 -0.000760 df Au 27.043939 20.284651 10.368524 0.002431 -0.000161 0.000022 df Au 13.532301 20.922122 13.203891 0.000141 0.000148 -0.000098 df S 8.091022 15.935457 19.380520 0.000545 -0.000023 -0.000189 df S 29.861006 19.531697 6.870536 -0.000011 0.000506 -0.000671 df Au 24.030197 16.958241 13.249850 -0.000005 0.000302 -0.000265 df Au 21.844515 19.619600 17.686234 -0.000404 -0.000076 -0.000712 df S 23.918708 21.096140 21.525372 0.000305 0.000013 0.000232 df Au 20.242489 21.686170 8.782131 -0.000031 0.000016 0.000137 df S 22.165962 23.367075 4.946112 0.000374 0.000760 0.000676 df Au 24.157689 12.459897 16.084397 0.002137 -0.001112 -0.000297 df S 21.134684 30.907876 8.781852 0.000302 -0.000000 -0.000171 df S 21.665002 29.430645 19.687061 -0.000022 -0.000202 -0.000470 df Au 19.839600 13.217532 13.239705 0.000200 -0.000216 0.000001 df S 26.633117 11.104998 19.669132 -0.000357 -0.000142 -0.000273 df Au 24.308257 12.241185 10.743862 -0.001844 0.001663 -0.000058 df S 28.209942 11.023647 8.691147 -0.000447 0.000603 0.000056 df S 31.022548 18.582020 17.870879 -0.000549 -0.000051 0.000868 df Au 15.865718 10.836195 15.672237 0.001907 0.001889 0.000013 df S 12.514048 8.439375 17.714030 -0.000253 -0.000445 0.000490 df S 13.947324 9.093578 6.865687 0.000222 0.000011 0.000170 df S 12.952602 28.103837 6.835208 -0.000362 0.000295 -0.000551 df Au 17.993664 15.883723 17.638701 0.000107 0.000040 -0.000570 df S 18.258644 13.439702 21.530806 -0.000040 0.000182 -0.000051 df Au 20.673687 16.349071 8.784867 0.000228 0.000576 0.000285 df S 21.248484 13.895360 4.939341 0.000302 0.000263 -0.000055 df Au 13.419466 25.500774 15.689992 0.000969 -0.002563 0.000128 df Au 10.444548 17.562779 10.688927 0.002880 0.001185 0.000106 df S 7.407726 14.798305 8.638286 -0.000004 -0.000232 -0.000408 df S 13.003245 29.538358 17.829429 -0.000610 -0.000563 0.000177 df Au 10.289142 12.191295 18.488877 -0.000519 0.000173 0.000444 df Au 10.722844 11.979562 7.823417 0.000211 0.000061 -0.000074 df Au 17.351045 29.493769 18.693895 0.000541 0.000001 0.000621 df Au 17.043279 29.481912 7.863856 0.000177 0.000141 0.000023 df Au 28.816976 14.846024 18.723325 -0.000106 0.000295 0.000340 df Au 29.072606 15.287770 7.890800 0.000068 -0.000928 0.000273 df Au 20.791213 10.006222 7.066689 0.000334 -0.000270 -0.000030 df S 20.494998 5.911242 8.815423 -0.000999 0.000130 0.000633 df Au 20.871650 6.489544 13.190975 0.000130 -0.000536 0.000108 df Au 19.892028 9.908814 19.377154 -0.000202 0.000307 0.000147 df S 21.470740 6.158905 17.563613 0.000726 0.000720 -0.000504 df Au 25.691245 25.001658 7.103918 -0.000310 0.000299 -0.000171 df S 29.311394 26.884419 8.890833 -0.000519 0.000119 -0.000189 df Au 28.684090 26.891241 13.280891 -0.000138 -0.000231 -0.000633 df Au 26.199643 24.285125 19.413552 0.000110 0.000219 -0.000056 df S 28.747529 27.506204 17.678350 0.000201 -0.000114 0.000188 df Au 10.320426 21.691154 6.990499 -0.000077 -0.000049 0.000027 df S 6.916218 23.974927 8.744747 0.000024 0.000582 0.000230 df Au 7.140781 23.357610 13.133930 0.000447 -0.000259 0.000257 df Au 10.491280 22.508739 19.320749 0.000060 0.000330 -0.000061 df S 6.459517 23.093166 17.506151 -0.000245 -0.000014 -0.000195 df Au 18.896344 18.864766 13.212772 0.000437 -0.000127 -0.000306 df C 6.554932 15.922876 5.459918 0.000260 -0.000409 0.000724 df C 12.921048 6.058939 8.216543 -0.000050 -0.000289 0.000188 df C 4.966758 15.616187 17.882976 -0.000698 -0.000100 0.000000 df C 13.459669 7.429747 20.902413 -0.000219 0.000117 -0.000046 df C 5.501620 26.327646 18.322396 0.000100 -0.000524 -0.000140 df C 4.051141 22.201442 7.896518 -0.000056 0.000043 0.000106 df C 15.299414 21.716435 3.114440 0.000062 0.000009 -0.000186 df C 14.083027 19.092227 23.196017 -0.000131 -0.000650 0.000520 df C 11.597895 29.192933 20.988973 0.000231 -0.000010 -0.000235 df C 23.021112 32.417205 18.541688 0.000413 0.000906 -0.000027 df C 22.632126 31.105107 5.647669 0.000079 0.000011 0.000155 df C 10.757454 30.484509 8.105074 -0.000303 0.000347 -0.000004 df C 23.394321 20.585808 3.262748 0.000332 -0.000448 -0.000528 df C 29.121433 30.257832 8.109377 -0.000093 -0.000225 -0.000035 df C 32.010139 26.681758 18.525897 -0.000148 0.000105 -0.000134 df C 21.456632 22.772272 23.304191 0.000117 -0.000203 0.000159 df C 31.440407 19.957852 21.031451 -0.000271 -0.000449 -0.000574 df C 28.603057 8.479293 18.525055 -0.000149 -0.000065 0.000061 df C 27.634652 9.775805 5.497285 0.000243 0.000363 0.000509 df C 33.006924 20.303788 8.135643 0.000384 0.000180 -0.000025 df C 18.279416 14.273605 3.181933 -0.000077 0.000070 -0.000144 df C 23.513114 4.368208 8.046590 0.000624 -0.000313 -0.000183 df C 19.159730 3.712511 18.426215 0.000103 0.000097 -0.000031 df C 20.996661 14.732374 23.221794 0.000392 0.000006 0.000124 df H 6.067579 14.272713 4.299482 0.000199 -0.000511 -0.000665 df H 8.110124 16.973644 4.585942 0.000321 0.000251 0.000019 df H 4.894953 17.153613 5.645539 -0.000669 0.000244 -0.000066 df H 12.220416 6.296863 10.148007 -0.000008 0.000255 -0.000294 df H 14.563214 4.794296 8.203077 -0.000335 -0.000049 -0.000186 df H 11.425231 5.300395 6.999793 0.000413 0.000419 0.000127 df H 3.824423 14.340544 19.052719 -0.000000 0.000164 0.000331 df H 5.143190 14.875999 15.959752 0.000643 0.000178 0.000245 df H 4.113782 17.504903 17.842712 -0.000081 -0.000103 -0.000134 df H 14.556578 5.683513 20.714637 -0.000456 -0.000173 -0.000146 df H 11.738968 7.047255 21.993783 0.000598 -0.000062 0.000137 df H 14.594728 8.877532 21.847651 -0.000285 0.000072 -0.000157 df H 5.329393 26.441049 20.387323 -0.000187 0.000082 0.000508 df H 3.653223 26.671271 17.446808 -0.000033 0.000038 -0.000080 df H 6.873962 27.717864 17.631347 0.000292 0.000795 -0.000091 df H 4.070044 20.308215 8.732860 -0.000420 -0.000369 0.000246 df H 3.956997 22.081311 5.828337 -0.000064 -0.000193 -0.000235 df H 2.422757 23.268218 8.611250 -0.000047 -0.000093 -0.000037 df H 14.180740 22.270389 1.457883 -0.000044 -0.000109 -0.000450 df H 17.069351 20.824119 2.504490 0.000383 0.000001 -0.000184 df H 15.737545 23.378351 4.266911 0.000045 0.000405 -0.000424 df H 15.942806 18.674649 24.005739 -0.000606 0.000523 -0.000438 df H 13.518354 17.555151 21.935662 0.000381 0.000654 0.000329 df H 12.690089 19.329740 24.711088 0.000345 -0.000033 -0.000277 df H 12.231333 27.446383 21.898918 0.000447 0.000030 -0.000494 df H 9.535744 29.174073 20.777283 -0.000394 0.000570 0.000190 df H 12.159541 30.836774 22.121297 -0.000162 -0.000028 0.000113 df H 22.494920 32.767494 16.572096 0.000124 -0.000638 0.000334 df H 25.080907 32.247150 18.707814 -0.000122 0.000118 0.000356 df H 22.327507 33.940146 19.763482 -0.000147 -0.000611 0.000242 df H 21.411191 32.238166 4.411402 -0.000795 -0.000036 -0.000312 df H 22.920501 29.218144 4.845258 0.000116 -0.000586 0.000635 df H 24.462086 32.050133 5.889829 0.000939 0.000117 0.000377 df H 8.860757 29.647146 8.052921 -0.000369 0.000052 -0.000384 df H 10.839069 32.152591 6.874579 0.000026 0.000141 -0.000302 df H 11.256697 30.993137 10.048537 0.000340 -0.000438 0.000187 df H 24.757231 21.233528 1.841378 -0.000177 -0.000130 -0.000168 df H 21.788647 19.671931 2.320758 0.000303 0.000158 -0.000267 df H 24.286839 19.239563 4.555031 -0.000145 -0.000242 0.000001 df H 29.168317 30.442968 6.045078 0.000066 0.000125 0.000137 df H 30.781694 31.184265 8.932470 -0.000651 -0.000120 -0.000261 df H 27.397679 31.104931 8.878801 0.000061 0.000275 0.000044 df H 33.239663 28.214558 17.864317 0.000014 0.000109 0.000407 df H 32.576280 24.890869 17.654537 0.000057 -0.000292 -0.000237 df H 32.119297 26.549280 20.592237 0.000038 -0.000155 0.000060 df H 20.207681 21.341229 24.139869 -0.000219 -0.000453 0.000411 df H 20.351033 24.027922 22.087047 0.000003 0.000242 0.000041 df H 22.377304 23.864220 24.808499 0.000170 0.000221 0.000518 df H 32.402410 21.780146 20.816322 0.000434 0.000000 0.000279 df H 32.638204 18.671896 22.131680 -0.000014 0.000297 0.000131 df H 29.624051 20.230313 21.981292 0.000077 -0.000348 -0.000340 df H 29.415694 8.889988 16.665664 0.000203 0.000098 -0.000069 df H 27.389115 6.800239 18.418148 0.000157 -0.000512 -0.000034 df H 30.112190 8.179668 19.917296 0.000074 0.000007 0.000653 df H 27.035539 7.800125 5.676479 0.000116 -0.000303 -0.000135 df H 29.424185 9.866411 4.453428 -0.000155 -0.000018 -0.000140 df H 26.176891 10.861866 4.508231 -0.000116 0.000048 -0.000215 df H 33.182237 22.369461 8.094165 -0.000111 -0.000063 -0.000256 df H 34.423637 19.438631 6.893460 -0.000156 0.000030 -0.000051 df H 33.228922 19.604129 10.069664 -0.000135 -0.000247 -0.000135 df H 18.284540 12.900701 1.628721 0.000333 -0.000093 -0.000111 df H 18.239811 16.201075 2.418110 -0.000179 0.000324 -0.000191 df H 16.629003 13.977643 4.392712 -0.000183 -0.000049 -0.000079 df H 23.678254 4.281101 5.982100 -0.000049 0.000269 0.000140 df H 23.455968 2.449203 8.830318 -0.000259 -0.000064 -0.000124 df H 25.096216 5.421468 8.864382 -0.000123 0.000418 0.000403 df H 19.112150 3.589945 20.496470 0.000092 0.000374 0.000428 df H 19.807725 1.913374 17.620354 0.000332 -0.000419 -0.000355 df H 17.283696 4.184561 17.684280 -0.000927 0.000621 -0.000298 df H 22.593064 15.063972 21.952370 -0.000416 0.000076 0.000244 df H 21.524973 13.390769 24.709225 -0.000439 0.000391 -0.000254 df H 20.409772 16.526077 24.074006 0.000231 -0.000846 -0.000162 df binding energy -20.8353435Ha -566.95878eV -13074.637kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.5657867Ha Electrostatic = 0.4782489Ha Exchange-correlation = 7.3395400Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3932680Ha ===================== Total DFT-D energy = -18979.0177535Ha Total Energy Binding E Time Iter Ef -18979.017754Ha -20.8353435Ha 252.9m 15 Df binding energy extrapolated to T=0K -20.8353435 Ha -566.95878 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 271 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.837869 11.149815 9.347564 2 S 7.597954 11.696009 11.375050 3 Au 8.377283 9.873879 4.642775 4 S 7.129053 10.240152 2.584302 5 Au 9.537260 12.842777 7.017690 6 Au 11.579200 14.075465 8.542181 7 Au 7.235912 13.378090 5.472025 8 Au 7.741690 8.155585 6.986477 9 Au 5.654165 9.308230 8.489183 10 Au 8.497626 5.904758 5.464696 11 Au 12.342146 11.903740 7.018592 12 Au 14.484500 10.749852 8.322573 13 Au 11.630144 14.216478 5.707160 14 Au 14.311036 10.734175 5.486787 15 Au 7.160985 11.071510 6.987198 16 S 4.281584 8.432680 10.255729 17 S 15.801764 10.335729 3.635731 18 Au 12.716233 8.973915 7.011519 19 Au 11.559620 10.382245 9.359152 20 S 12.657235 11.163596 11.390736 21 Au 10.711864 11.475827 4.647304 22 S 11.729722 12.365324 2.617370 23 Au 12.783698 6.593494 8.511496 24 S 11.183993 16.355744 4.647156 25 S 11.464625 15.574027 10.417944 26 Au 10.498664 6.994417 7.006150 27 S 14.093639 5.876512 10.408457 28 Au 12.863376 6.477756 5.685407 29 S 14.928058 5.833463 4.599157 30 S 16.416426 9.833182 9.456862 31 Au 8.395776 5.734268 8.293391 32 S 6.622149 4.465925 9.373861 33 S 7.380606 4.812114 3.633165 34 S 6.854222 14.871910 3.617036 35 Au 9.521837 8.405304 9.333999 36 S 9.662058 7.111984 11.393612 37 Au 10.940044 8.651556 4.648751 38 S 11.244214 7.353108 2.613787 39 Au 7.101276 13.494428 8.302786 40 Au 5.527017 9.293822 5.656337 41 S 3.920000 7.830926 4.571184 42 S 6.881021 15.631026 9.434928 43 Au 5.444779 6.451356 9.783893 44 Au 5.674285 6.339311 4.139974 45 Au 9.181778 15.607430 9.892383 46 Au 9.018915 15.601156 4.161373 47 Au 15.249287 7.856177 9.907957 48 Au 15.384560 8.089940 4.175632 49 Au 11.002236 5.295065 3.739531 50 S 10.845486 3.128095 4.664921 51 Au 11.044801 3.434119 6.980363 52 Au 10.526408 5.243519 10.253948 53 S 11.361826 3.259152 9.294264 54 Au 13.595221 13.230308 3.759231 55 S 15.510922 14.226622 4.704826 56 Au 15.178967 14.230232 7.027945 57 Au 13.864254 12.851135 10.273209 58 S 15.212537 14.555656 9.354980 59 Au 5.461334 11.478464 3.699213 60 S 3.659905 12.686985 4.627521 61 Au 3.778739 12.360315 6.950176 62 Au 5.551746 11.911112 10.224100 63 S 3.418229 12.220377 9.263856 64 Au 9.999515 9.982804 6.991898 65 C 3.468721 8.426023 2.889264 66 C 6.837524 3.206252 4.348007 67 C 2.628295 8.263730 9.463264 68 C 7.122550 3.931653 11.061081 69 C 2.911332 13.931990 9.695795 70 C 2.143771 11.748497 4.178657 71 C 8.096101 11.491843 1.648091 72 C 7.452417 10.103171 12.274803 73 C 6.137342 15.448235 11.106886 74 C 12.182248 17.154446 9.811839 75 C 11.976405 16.460114 2.988618 76 C 5.692599 16.131707 4.289021 77 C 12.379741 10.893540 1.726572 78 C 15.410399 16.011755 4.291297 79 C 16.939036 14.119378 9.803483 80 C 11.354361 12.050567 12.332047 81 C 16.637547 10.561240 11.129365 82 C 15.136086 4.487049 9.803037 83 C 14.623628 5.173133 2.909038 84 C 17.466512 10.744302 4.305197 85 C 9.673050 7.553267 1.683807 86 C 12.442604 2.311556 4.258072 87 C 10.138892 1.964576 9.750733 88 C 11.110954 7.796037 12.288444 89 H 3.210825 7.552794 2.275188 90 H 4.291693 8.982066 2.426776 91 H 2.590298 9.077301 2.987491 92 H 6.466766 3.332156 5.370094 93 H 7.706521 2.537032 4.340881 94 H 6.045972 2.804848 3.704131 95 H 2.023798 7.588689 10.082265 96 H 2.721659 7.872040 8.445537 97 H 2.176920 9.263196 9.441957 98 H 7.703009 3.007585 10.961714 99 H 6.211994 3.729247 11.638609 100 H 7.723197 4.697787 11.561279 101 H 2.820193 13.992000 10.788507 102 H 1.933202 14.113829 9.232453 103 H 3.637544 14.667662 9.330107 104 H 2.153775 10.746645 4.621230 105 H 2.093953 11.684926 3.084223 106 H 1.282068 12.313011 4.556877 107 H 7.504124 11.784982 0.771479 108 H 9.032712 11.019649 1.325319 109 H 8.327950 12.371291 2.257952 110 H 8.436569 9.882199 12.703290 111 H 7.153605 9.289786 11.607852 112 H 6.715306 10.228858 13.076545 113 H 6.472542 14.524001 11.588408 114 H 5.046098 15.438255 10.994865 115 H 6.434552 16.318118 11.706086 116 H 11.903799 17.339811 8.769576 117 H 13.272244 17.064457 9.899749 118 H 11.815208 17.960352 10.458384 119 H 11.330314 17.059703 2.334413 120 H 12.129007 15.461576 2.564000 121 H 12.944779 16.960200 3.116763 122 H 4.688911 15.688594 4.261423 123 H 5.735788 17.014418 3.637871 124 H 5.956788 16.400862 5.317457 125 H 13.100963 11.236299 0.974416 126 H 11.530055 10.409937 1.228092 127 H 12.852042 10.181138 2.410419 128 H 15.435208 16.109725 3.198917 129 H 16.288971 16.502003 4.726860 130 H 14.498227 16.460021 4.698459 131 H 17.589672 14.930501 9.453390 132 H 17.238625 13.171681 9.342379 133 H 16.996800 14.049274 10.896942 134 H 10.693444 11.293292 12.774269 135 H 10.769303 12.715029 11.687962 136 H 11.841559 12.628401 13.128092 137 H 17.146617 11.525557 11.015523 138 H 17.271394 9.880742 11.711581 139 H 15.676373 10.705421 11.631999 140 H 15.566115 4.704379 8.819089 141 H 14.493696 3.598532 9.746464 142 H 15.934685 4.328494 10.539779 143 H 14.306591 4.127648 3.003863 144 H 15.570608 5.221080 2.356653 145 H 13.852214 5.747852 2.385653 146 H 17.559284 11.837409 4.283248 147 H 18.216204 10.286480 3.647862 148 H 17.583988 10.374058 5.328637 149 H 9.675762 6.826757 0.861882 150 H 9.652092 8.573239 1.279609 151 H 8.799690 7.396650 2.324523 152 H 12.529993 2.265461 3.165591 153 H 12.412364 1.296063 4.672803 154 H 13.280346 2.868917 4.690829 155 H 10.113714 1.899717 10.846265 156 H 10.481797 1.012514 9.324290 157 H 9.146138 2.214374 9.358118 158 H 11.955734 7.971511 11.616694 159 H 11.390525 7.086090 13.075559 160 H 10.800386 8.745223 12.739415 ---------------------------------------------------------------------- Energy is -20.835343468 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.374 4.544 Dihedral: 7 39 9 40 -5.675 -5.496 Dihedral: 40 9 31 10 5.949 5.258 Dihedral: 10 31 23 28 -5.598 -5.341 Dihedral: 28 23 12 14 5.501 4.829 Dihedral: 14 12 6 13 -5.492 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658991 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 271 -18979.0177535 -0.0001305 0.000999 0.031867 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624280Ha -20.4418704Ha 1.45E-02 253.0m 1 Ef -18978.617794Ha -20.4353842Ha 1.13E-02 253.1m 2 Ef -18978.625423Ha -20.4430129Ha 2.49E-03 253.1m 3 Ef -18978.624724Ha -20.4423141Ha 1.22E-03 253.2m 4 Ef -18978.624612Ha -20.4422023Ha 8.14E-04 253.2m 5 Ef -18978.624576Ha -20.4421664Ha 5.56E-04 253.3m 6 Ef -18978.624577Ha -20.4421670Ha 9.07E-05 253.3m 7 Ef -18978.624598Ha -20.4421876Ha 3.80E-05 253.4m 8 Ef -18978.624602Ha -20.4421915Ha 1.84E-05 253.4m 9 Ef -18978.624603Ha -20.4421928Ha 1.04E-05 253.5m 10 Ef -18978.624604Ha -20.4421939Ha 5.69E-06 253.5m 11 Ef -18978.624605Ha -20.4421948Ha 2.45E-06 253.6m 12 Ef -18978.624605Ha -20.4421954Ha 1.04E-06 253.6m 13 Ef -18978.624606Ha -20.4421955Ha 6.23E-07 253.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16944Ha -4.611eV Energy of Lowest Unoccupied Molecular Orbital: -0.11517Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.697102 21.073431 17.665803 0.000065 -0.000390 -0.000321 df S 14.356293 22.098569 21.498303 0.000270 0.000165 0.000200 df Au 15.829911 18.656485 8.774008 -0.000264 -0.000021 0.000741 df S 13.476677 19.356865 4.880396 -0.000218 -0.000914 -0.000036 df Au 18.025957 24.267641 13.264791 -0.000008 -0.000157 0.000270 df Au 21.881991 26.595748 16.144578 0.000543 0.003351 0.000676 df Au 13.675810 25.282790 10.343734 -0.001109 0.002308 0.000263 df Au 14.631600 15.411845 13.202643 -0.000464 -0.000337 0.000157 df Au 10.686156 17.587126 16.042256 -0.003025 -0.001858 0.000380 df Au 16.061561 11.158660 10.323658 -0.001415 -0.002525 -0.000419 df Au 23.327266 22.493124 13.263634 -0.000287 -0.000049 -0.000330 df Au 27.371418 20.307308 15.733349 -0.001760 0.000694 0.000553 df Au 21.982306 26.866473 10.785527 -0.000252 -0.003224 -0.000921 df Au 27.047106 20.282182 10.371602 0.002622 -0.000138 -0.000197 df Au 13.533510 20.922354 13.204293 0.000390 0.000281 -0.000009 df S 8.083315 15.936306 19.375963 0.000124 -0.000125 -0.000384 df S 29.869110 19.534687 6.878383 0.000123 0.000299 -0.000450 df Au 24.024851 16.956372 13.256450 -0.000139 0.000028 -0.000132 df Au 21.839637 19.626044 17.691164 -0.000448 -0.000025 -0.000434 df S 23.916745 21.101713 21.525430 0.000201 0.000065 -0.000019 df Au 20.247241 21.681938 8.784967 0.000106 -0.000057 0.000128 df S 22.167878 23.358193 4.946073 0.000424 0.000525 0.000702 df Au 24.156196 12.459729 16.086676 0.002185 -0.001081 -0.000183 df S 21.127854 30.906339 8.784712 0.000030 -0.000069 0.000040 df S 21.676268 29.437119 19.682035 0.000201 -0.000158 -0.000448 df Au 19.839888 13.215549 13.239075 0.000129 -0.000234 -0.000003 df S 26.638270 11.095170 19.661675 -0.000232 0.000010 -0.000411 df Au 24.310280 12.245446 10.741266 -0.001914 0.001721 -0.000154 df S 28.214340 11.026975 8.691440 -0.000411 0.000440 -0.000106 df S 31.024153 18.574804 17.869973 -0.000554 0.000102 0.000921 df Au 15.868908 10.834031 15.672243 0.001937 0.001805 0.000125 df S 12.513261 8.443491 17.712183 -0.000210 -0.000491 0.000652 df S 13.947022 9.084262 6.871081 0.000098 -0.000126 0.000369 df S 12.945962 28.107536 6.842757 -0.000284 0.000273 -0.000468 df Au 17.998279 15.884582 17.638837 0.000231 -0.000113 -0.000395 df S 18.261815 13.441501 21.527123 0.000016 0.000109 -0.000431 df Au 20.673955 16.347009 8.785694 0.000293 0.000501 0.000131 df S 21.245468 13.896204 4.941145 0.000350 0.000301 0.000227 df Au 13.419583 25.500363 15.694078 0.000871 -0.002434 0.000311 df Au 10.442146 17.560122 10.687038 0.002564 0.001005 -0.000118 df S 7.411548 14.792830 8.636701 0.000126 -0.000171 -0.000394 df S 13.015177 29.537618 17.831758 -0.000071 -0.000815 0.000100 df Au 10.285836 12.194444 18.482964 -0.000432 0.000190 0.000422 df Au 10.725111 11.972645 7.823162 0.000292 0.000002 -0.000116 df Au 17.357940 29.495566 18.694072 -0.000095 0.000018 0.000439 df Au 17.036170 29.484341 7.871843 0.000199 0.000177 0.000110 df Au 28.823799 14.835398 18.722097 -0.000119 0.000229 0.000490 df Au 29.079548 15.292997 7.895879 0.000103 -0.000524 0.000222 df Au 20.792041 10.006457 7.065770 0.000332 -0.000347 -0.000018 df S 20.495421 5.913658 8.814856 -0.000478 -0.000031 0.000246 df Au 20.869749 6.495221 13.191365 0.000082 -0.000502 0.000006 df Au 19.891790 9.908196 19.379768 -0.000331 0.000445 0.000248 df S 21.470757 6.158976 17.565549 0.000458 0.000354 -0.000140 df Au 25.690728 25.000760 7.102344 -0.000361 0.000351 -0.000149 df S 29.309498 26.887175 8.889261 -0.000350 -0.000215 -0.000186 df Au 28.682219 26.892599 13.280236 -0.000133 -0.000206 -0.000424 df Au 26.200717 24.286364 19.411518 0.000266 0.000301 -0.000144 df S 28.746563 27.505968 17.676468 0.000123 -0.000193 0.000209 df Au 10.319977 21.690509 6.989116 -0.000287 0.000029 0.000132 df S 6.915249 23.972360 8.741109 0.000002 0.000647 0.000111 df Au 7.142267 23.357374 13.130939 0.000483 -0.000276 0.000259 df Au 10.489682 22.511665 19.322475 0.000001 0.000484 -0.000081 df S 6.459827 23.095019 17.503331 -0.000315 -0.000235 -0.000242 df Au 18.892770 18.865442 13.213543 0.000181 -0.000075 -0.000404 df C 6.558107 15.917240 5.458546 -0.000130 -0.000202 0.000343 df C 12.923574 6.057193 8.236176 -0.000127 0.000204 0.000222 df C 4.967922 15.621797 17.865857 -0.000273 -0.000240 0.000014 df C 13.453013 7.438249 20.901714 -0.000457 0.000223 -0.000701 df C 5.502637 26.330932 18.319241 0.000051 -0.000196 0.000166 df C 4.051063 22.197384 7.895008 0.000048 -0.000028 -0.000007 df C 15.304743 21.727796 3.115819 0.000503 0.000502 -0.000518 df C 14.080064 19.086216 23.195608 -0.000115 -0.000819 0.000490 df C 11.604069 29.196153 20.990278 0.000100 0.000225 -0.000112 df C 23.026575 32.419119 18.520060 0.000142 0.000829 0.000002 df C 22.621691 31.102018 5.647204 0.000030 0.000342 -0.000168 df C 10.752359 30.481669 8.127229 -0.000165 0.000623 0.000080 df C 23.394734 20.575408 3.265394 0.000367 -0.000386 -0.000804 df C 29.117747 30.263553 8.110793 -0.000047 0.000306 -0.000362 df C 32.007782 26.679067 18.522644 -0.000156 0.000164 -0.000140 df C 21.454875 22.779365 23.303020 -0.000029 -0.000186 0.000235 df C 31.435058 19.948435 21.030712 -0.000218 -0.000443 -0.000909 df C 28.600316 8.470748 18.501513 -0.000052 -0.000206 -0.000187 df C 27.640226 9.783427 5.497102 0.000157 0.000410 0.001158 df C 33.009158 20.308163 8.153180 0.000306 -0.000111 -0.000078 df C 18.274786 14.272599 3.184229 -0.000473 0.000191 -0.000428 df C 23.508794 4.371989 8.050121 -0.000857 -0.000051 0.000356 df C 19.161262 3.714839 18.423216 0.000661 0.000283 -0.000556 df C 21.000046 14.733060 23.219536 0.000323 0.000123 0.000114 df H 6.061126 14.269186 4.301810 0.000385 -0.000123 -0.000437 df H 8.116975 16.956773 4.581312 -0.000052 -0.000055 0.000240 df H 4.907711 17.157109 5.646208 -0.000122 -0.000103 -0.000106 df H 12.231797 6.302632 10.169615 -0.000069 0.000270 -0.000467 df H 14.564847 4.789968 8.218605 -0.000061 -0.000217 -0.000247 df H 11.419567 5.294983 7.031524 0.000354 0.000379 0.000206 df H 3.819612 14.341916 19.024583 0.000053 0.000201 0.000195 df H 5.153469 14.886829 15.942345 0.000715 0.000212 0.000545 df H 4.113764 17.510654 17.827256 -0.000171 0.000079 -0.000101 df H 14.572014 5.704547 20.717850 -0.000124 -0.000324 -0.000170 df H 11.729869 7.035744 21.984187 0.000236 -0.000011 0.000366 df H 14.569055 8.894820 21.858010 -0.000097 0.000153 0.000116 df H 5.331520 26.443850 20.382979 -0.000201 0.000021 0.000083 df H 3.653862 26.673089 17.445746 0.000223 -0.000010 0.000064 df H 6.872559 27.721781 17.625994 0.000138 0.000754 -0.000069 df H 4.063525 20.306925 8.736954 -0.000593 -0.000292 0.000169 df H 3.958789 22.070525 5.827979 -0.000082 -0.000206 0.000072 df H 2.423642 23.269252 8.602892 0.000129 -0.000163 -0.000131 df H 14.188383 22.279906 1.459021 0.000252 -0.000220 -0.000026 df H 17.075131 20.838226 2.508807 -0.000097 0.000224 -0.000030 df H 15.737705 23.389249 4.268026 -0.000058 0.000043 -0.000829 df H 15.940609 18.670321 24.004266 -0.000588 0.000603 -0.000496 df H 13.516964 17.550053 21.933443 0.000408 0.000644 0.000332 df H 12.686767 19.322121 24.711290 0.000224 -0.000014 -0.000128 df H 12.250086 27.456655 21.905246 0.000544 -0.000071 -0.000599 df H 9.543113 29.158094 20.771522 -0.000387 0.000585 0.000142 df H 12.148418 30.847832 22.120024 -0.000226 0.000002 0.000304 df H 22.497924 32.759017 16.549296 0.000146 -0.000657 0.000357 df H 25.087823 32.255374 18.684031 0.000141 0.000177 0.000301 df H 22.330680 33.946489 19.734765 -0.000171 -0.000717 0.000230 df H 21.406885 32.245799 4.415883 -0.000622 -0.000220 -0.000190 df H 22.896654 29.215656 4.838748 0.000163 -0.000550 0.000567 df H 24.458733 32.031748 5.890139 0.000836 -0.000064 0.000408 df H 8.856034 29.642434 8.075114 -0.000479 -0.000097 -0.000404 df H 10.831134 32.156309 6.906446 0.000036 0.000047 -0.000150 df H 11.257615 30.978652 10.071312 0.000413 -0.000579 -0.000068 df H 24.750180 21.219621 1.836625 -0.000339 -0.000277 -0.000031 df H 21.787600 19.654168 2.334563 0.000497 0.000166 -0.000122 df H 24.293245 19.236046 4.559723 -0.000328 -0.000083 -0.000065 df H 29.166686 30.449722 6.047688 0.000120 0.000047 0.000456 df H 30.777766 31.186338 8.935983 -0.000932 -0.000326 -0.000343 df H 27.395235 31.111319 8.882156 0.000134 0.000376 0.000095 df H 33.238625 28.209382 17.861403 -0.000201 -0.000214 0.000572 df H 32.574393 24.887909 17.653571 0.000099 -0.000089 -0.000081 df H 32.117900 26.547829 20.587978 0.000062 -0.000129 -0.000321 df H 20.205784 21.349317 24.138408 -0.000035 -0.000293 0.000366 df H 20.352284 24.033184 22.082902 0.000268 0.000062 0.000140 df H 22.371668 23.873129 24.807713 -0.000072 0.000177 0.000453 df H 32.384320 21.777120 20.817086 0.000301 -0.000108 0.000250 df H 32.640677 18.669605 22.131803 0.000100 0.000193 0.000273 df H 29.616366 20.209820 21.979963 -0.000020 -0.000340 -0.000366 df H 29.405884 8.890365 16.642623 -0.000020 0.000113 0.000380 df H 27.386062 6.792694 18.391949 0.000322 -0.000439 -0.000030 df H 30.113673 8.165112 19.886833 -0.000129 0.000054 0.000490 df H 27.024622 7.811892 5.672913 0.000028 -0.000559 -0.000109 df H 29.433831 9.861748 4.455849 0.000237 0.000057 -0.000521 df H 26.194198 10.881520 4.502236 -0.000246 0.000208 -0.000377 df H 33.184438 22.374556 8.113496 -0.000097 0.000171 -0.000239 df H 34.430234 19.442981 6.916893 -0.000293 0.000059 0.000104 df H 33.223843 19.607571 10.087028 -0.000217 -0.000231 -0.000351 df H 18.277369 12.895862 1.636014 0.000269 0.000169 0.000223 df H 18.237551 16.196551 2.415283 -0.000136 -0.000099 -0.000030 df H 16.625869 13.981130 4.396116 0.000127 -0.000019 -0.000359 df H 23.674616 4.277546 5.984783 0.000119 0.000264 -0.000157 df H 23.459213 2.454169 8.837999 -0.000090 -0.000155 -0.000183 df H 25.098587 5.426296 8.858206 0.000451 0.000559 0.000450 df H 19.115664 3.585417 20.493468 0.000071 0.000308 0.000459 df H 19.805483 1.916822 17.614502 0.000211 -0.000137 -0.000120 df H 17.283175 4.188923 17.687501 -0.000987 0.000634 -0.000217 df H 22.597965 15.060966 21.950883 -0.000381 0.000048 0.000223 df H 21.525906 13.391800 24.708637 -0.000373 0.000315 -0.000192 df H 20.414706 16.528294 24.069580 0.000234 -0.000830 -0.000154 df binding energy -20.8354614Ha -566.96199eV -13074.711kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.5985241Ha Electrostatic = 0.5083494Ha Exchange-correlation = 7.3420569Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3932659Ha ===================== Total DFT-D energy = -18979.0178715Ha Total Energy Binding E Time Iter Ef -18979.017871Ha -20.8354614Ha 253.9m 15 Df binding energy extrapolated to T=0K -20.8354614 Ha -566.96199 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 272 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.835726 11.151579 9.348340 2 S 7.597023 11.694059 11.376412 3 Au 8.376828 9.872587 4.643005 4 S 7.131550 10.243212 2.582595 5 Au 9.538926 12.841883 7.019425 6 Au 11.579451 14.073864 8.543343 7 Au 7.236927 13.379076 5.473668 8 Au 7.742709 8.155597 6.986538 9 Au 5.654870 9.306707 8.489196 10 Au 8.499412 5.904909 5.463045 11 Au 12.344258 11.902849 7.018813 12 Au 14.484330 10.746165 8.325730 13 Au 11.632535 14.217125 5.707455 14 Au 14.312712 10.732869 5.488415 15 Au 7.161625 11.071633 6.987411 16 S 4.277506 8.433130 10.253318 17 S 15.806052 10.337311 3.639883 18 Au 12.713403 8.972926 7.015011 19 Au 11.557038 10.385655 9.361761 20 S 12.656197 11.166546 11.390767 21 Au 10.714379 11.473588 4.648804 22 S 11.730736 12.360623 2.617349 23 Au 12.782908 6.593405 8.512702 24 S 11.180379 16.354930 4.648670 25 S 11.470587 15.577452 10.415284 26 Au 10.498817 6.993367 7.005817 27 S 14.096366 5.871311 10.404510 28 Au 12.864446 6.480011 5.684033 29 S 14.930386 5.835224 4.599312 30 S 16.417275 9.829363 9.456383 31 Au 8.397464 5.733122 8.293394 32 S 6.621733 4.468103 9.372883 33 S 7.380446 4.807185 3.636020 34 S 6.850708 14.873867 3.621031 35 Au 9.524279 8.405759 9.334071 36 S 9.663736 7.112936 11.391663 37 Au 10.940186 8.650465 4.649189 38 S 11.242617 7.353555 2.614741 39 Au 7.101337 13.494211 8.304948 40 Au 5.525746 9.292416 5.655337 41 S 3.922022 7.828029 4.570345 42 S 6.887335 15.630634 9.436160 43 Au 5.443030 6.453022 9.780763 44 Au 5.675484 6.335651 4.139839 45 Au 9.185426 15.608381 9.892477 46 Au 9.015153 15.602441 4.165600 47 Au 15.252898 7.850555 9.907307 48 Au 15.388234 8.092706 4.178319 49 Au 11.002674 5.295189 3.739044 50 S 10.845710 3.129373 4.664621 51 Au 11.043795 3.437123 6.980569 52 Au 10.526282 5.243192 10.255332 53 S 11.361835 3.259190 9.295288 54 Au 13.594948 13.229833 3.758399 55 S 15.509918 14.228080 4.703994 56 Au 15.177976 14.230951 7.027598 57 Au 13.864823 12.851790 10.272133 58 S 15.212026 14.555531 9.353984 59 Au 5.461097 11.478123 3.698481 60 S 3.659392 12.685626 4.625596 61 Au 3.779525 12.360190 6.948594 62 Au 5.550901 11.912660 10.225013 63 S 3.418393 12.221358 9.262364 64 Au 9.997623 9.983162 6.992306 65 C 3.470401 8.423041 2.888538 66 C 6.838861 3.205328 4.358396 67 C 2.628911 8.266699 9.454205 68 C 7.119028 3.936152 11.060711 69 C 2.911870 13.933729 9.694125 70 C 2.143730 11.746350 4.177858 71 C 8.098921 11.497854 1.648820 72 C 7.450849 10.099991 12.274587 73 C 6.140609 15.449939 11.107577 74 C 12.185139 17.155459 9.800394 75 C 11.970883 16.458479 2.988372 76 C 5.689903 16.130205 4.300744 77 C 12.379960 10.888037 1.727972 78 C 15.408448 16.014783 4.292047 79 C 16.937789 14.117954 9.801761 80 C 11.353431 12.054321 12.331427 81 C 16.634717 10.556257 11.128973 82 C 15.134636 4.482527 9.790579 83 C 14.626577 5.177167 2.908941 84 C 17.467694 10.746617 4.314477 85 C 9.670600 7.552734 1.685021 86 C 12.440318 2.313557 4.259940 87 C 10.139703 1.965808 9.749146 88 C 11.112746 7.796399 12.287249 89 H 3.207410 7.550928 2.276420 90 H 4.295318 8.973138 2.424326 91 H 2.597049 9.079151 2.987845 92 H 6.472788 3.335209 5.381528 93 H 7.707385 2.534742 4.349099 94 H 6.042974 2.801984 3.720922 95 H 2.021252 7.589415 10.067376 96 H 2.727098 7.877771 8.436326 97 H 2.176910 9.266239 9.433778 98 H 7.711178 3.018716 10.963414 99 H 6.207179 3.723155 11.633531 100 H 7.709612 4.706936 11.566761 101 H 2.821319 13.993483 10.786208 102 H 1.933541 14.114791 9.231891 103 H 3.636802 14.669735 9.327274 104 H 2.150325 10.745962 4.623397 105 H 2.094901 11.679219 3.084033 106 H 1.282536 12.313558 4.552455 107 H 7.508169 11.790019 0.772080 108 H 9.035770 11.027114 1.327604 109 H 8.328035 12.377057 2.258542 110 H 8.435407 9.879909 12.702510 111 H 7.152869 9.287088 11.606678 112 H 6.713548 10.224826 13.076651 113 H 6.482467 14.529436 11.591757 114 H 5.049998 15.429799 10.991816 115 H 6.428666 16.323970 11.705412 116 H 11.905389 17.335325 8.757510 117 H 13.275904 17.068809 9.887164 118 H 11.816887 17.963709 10.443188 119 H 11.328035 17.063742 2.336784 120 H 12.116387 15.460260 2.560555 121 H 12.943004 16.950471 3.116927 122 H 4.686412 15.686101 4.273166 123 H 5.731589 17.016386 3.654734 124 H 5.957273 16.393196 5.329509 125 H 13.097231 11.228940 0.971900 126 H 11.529501 10.400538 1.235397 127 H 12.855432 10.179277 2.412901 128 H 15.434346 16.113299 3.200299 129 H 16.286892 16.503099 4.728718 130 H 14.496934 16.463401 4.700234 131 H 17.589123 14.927762 9.451847 132 H 17.237626 13.170114 9.341867 133 H 16.996061 14.048506 10.894689 134 H 10.692440 11.297572 12.773495 135 H 10.769965 12.717813 11.685768 136 H 11.838577 12.633116 13.127677 137 H 17.137044 11.523956 11.015928 138 H 17.272702 9.879529 11.711646 139 H 15.672306 10.694576 11.631295 140 H 15.560924 4.704578 8.806897 141 H 14.492080 3.594539 9.732600 142 H 15.935469 4.320791 10.523659 143 H 14.300814 4.133875 3.001976 144 H 15.575712 5.218612 2.357934 145 H 13.861373 5.758252 2.382481 146 H 17.560448 11.840105 4.293477 147 H 18.219695 10.288782 3.660262 148 H 17.581301 10.375880 5.337825 149 H 9.671967 6.824196 0.865742 150 H 9.650896 8.570846 1.278113 151 H 8.798031 7.398495 2.326324 152 H 12.528067 2.263580 3.167011 153 H 12.414081 1.298690 4.676867 154 H 13.281600 2.871472 4.687561 155 H 10.115574 1.897321 10.844676 156 H 10.480610 1.014338 9.321193 157 H 9.145862 2.216683 9.359823 158 H 11.958328 7.969920 11.615907 159 H 11.391019 7.086635 13.075247 160 H 10.802997 8.746397 12.737073 ---------------------------------------------------------------------- Energy is -20.835461417 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.390 4.544 Dihedral: 7 39 9 40 -5.722 -5.496 Dihedral: 40 9 31 10 5.994 5.258 Dihedral: 10 31 23 28 -5.580 -5.341 Dihedral: 28 23 12 14 5.498 4.829 Dihedral: 14 12 6 13 -5.493 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658991 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 272 -18979.0178715 -0.0001179 0.001158 0.034019 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624452Ha -20.4420416Ha 1.45E-02 254.0m 1 Ef -18978.617821Ha -20.4354114Ha 1.13E-02 254.0m 2 Ef -18978.625463Ha -20.4430531Ha 2.49E-03 254.1m 3 Ef -18978.624777Ha -20.4423672Ha 1.23E-03 254.1m 4 Ef -18978.624664Ha -20.4422542Ha 8.30E-04 254.2m 5 Ef -18978.624626Ha -20.4422159Ha 5.65E-04 254.2m 6 Ef -18978.624624Ha -20.4422136Ha 9.09E-05 254.3m 7 Ef -18978.624644Ha -20.4422337Ha 3.79E-05 254.3m 8 Ef -18978.624647Ha -20.4422374Ha 1.84E-05 254.4m 9 Ef -18978.624649Ha -20.4422387Ha 1.04E-05 254.4m 10 Ef -18978.624650Ha -20.4422399Ha 5.45E-06 254.5m 11 Ef -18978.624651Ha -20.4422408Ha 2.42E-06 254.5m 12 Ef -18978.624651Ha -20.4422413Ha 1.02E-06 254.6m 13 Ef -18978.624651Ha -20.4422415Ha 6.11E-07 254.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16943Ha -4.610eV Energy of Lowest Unoccupied Molecular Orbital: -0.11518Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.693060 21.075058 17.666633 0.000009 -0.000244 -0.000273 df S 14.352785 22.090517 21.499648 0.000339 0.000152 0.000111 df Au 15.828800 18.654262 8.772767 -0.000245 -0.000141 0.000711 df S 13.480428 19.365228 4.877445 -0.000250 -0.000872 -0.000082 df Au 18.027898 24.265639 13.266262 0.000053 -0.000225 0.000381 df Au 21.882457 26.592811 16.142372 0.000478 0.003202 0.000559 df Au 13.677005 25.284973 10.346833 -0.001110 0.002500 0.000077 df Au 14.633273 15.411920 13.203216 -0.000324 -0.000239 0.000236 df Au 10.687952 17.585825 16.040707 -0.002877 -0.001840 0.000298 df Au 16.064255 11.157904 10.323626 -0.001334 -0.002514 -0.000433 df Au 23.330120 22.490849 13.263012 -0.000153 -0.000086 -0.000376 df Au 27.370175 20.302553 15.736942 -0.001788 0.000716 0.000561 df Au 21.985216 26.866974 10.784665 -0.000170 -0.003027 -0.000913 df Au 27.048858 20.280777 10.373396 0.002665 -0.000130 -0.000337 df Au 13.533068 20.922165 13.204558 0.000481 0.000281 0.000148 df S 8.069488 15.940240 19.369089 -0.000172 -0.000104 -0.000220 df S 29.880824 19.541967 6.886541 0.000038 -0.000084 -0.000357 df Au 24.021526 16.954064 13.261660 -0.000188 -0.000179 0.000003 df Au 21.835496 19.630552 17.695695 -0.000389 0.000029 -0.000083 df S 23.910904 21.110202 21.524026 0.000048 0.000080 -0.000276 df Au 20.250695 21.676884 8.786758 0.000174 -0.000115 0.000140 df S 22.172083 23.347466 4.945439 0.000314 0.000156 0.000461 df Au 24.154465 12.458074 16.087617 0.002139 -0.001004 -0.000187 df S 21.121841 30.901590 8.778815 -0.000060 -0.000075 0.000252 df S 21.690407 29.444767 19.674151 0.000428 -0.000127 -0.000260 df Au 19.840004 13.214662 13.239565 0.000063 -0.000221 0.000013 df S 26.643191 11.081897 19.654694 -0.000204 0.000189 -0.000336 df Au 24.310592 12.247454 10.738403 -0.002092 0.001748 -0.000133 df S 28.216751 11.032987 8.683548 -0.000171 0.000211 0.000110 df S 31.021684 18.569884 17.875705 -0.000450 0.000154 0.000576 df Au 15.871798 10.833318 15.674450 0.001966 0.001749 0.000151 df S 12.513873 8.450436 17.717646 -0.000257 -0.000431 0.000353 df S 13.947484 9.069642 6.879015 0.000089 -0.000068 0.000281 df S 12.933823 28.112470 6.852528 -0.000063 0.000027 -0.000491 df Au 18.001608 15.883896 17.640288 0.000311 -0.000232 -0.000298 df S 18.270169 13.441317 21.526053 0.000024 0.000010 -0.000652 df Au 20.671844 16.342757 8.785915 0.000317 0.000372 -0.000055 df S 21.238228 13.894266 4.942376 0.000349 0.000254 0.000453 df Au 13.420136 25.499385 15.698427 0.000781 -0.002427 0.000377 df Au 10.439568 17.558699 10.684090 0.002277 0.000912 -0.000260 df S 7.417327 14.789752 8.628886 0.000204 -0.000105 -0.000056 df S 13.026508 29.535267 17.841244 0.000453 -0.000811 -0.000103 df Au 10.280796 12.200287 18.478551 -0.000312 0.000100 0.000361 df Au 10.728486 11.963459 7.822398 0.000369 -0.000066 -0.000166 df Au 17.366882 29.496773 18.693637 -0.000659 0.000034 0.000220 df Au 17.026745 29.484921 7.875783 0.000151 0.000161 0.000150 df Au 28.827002 14.823957 18.721866 -0.000183 0.000080 0.000619 df Au 29.086161 15.303243 7.897138 0.000153 0.000144 0.000104 df Au 20.790223 10.005409 7.065350 0.000241 -0.000254 -0.000015 df S 20.503233 5.913035 8.813560 -0.000124 -0.000084 -0.000124 df Au 20.868167 6.498276 13.191919 0.000027 -0.000383 -0.000080 df Au 19.894583 9.905321 19.381940 -0.000350 0.000478 0.000247 df S 21.464639 6.153498 17.568447 0.000283 0.000242 0.000219 df Au 25.693523 24.997951 7.102787 -0.000276 0.000329 -0.000095 df S 29.308351 26.896536 8.888871 -0.000125 -0.000504 -0.000120 df Au 28.682856 26.896349 13.281128 -0.000165 -0.000201 -0.000184 df Au 26.200688 24.289158 19.409751 0.000255 0.000306 -0.000149 df S 28.752178 27.504068 17.676360 -0.000067 -0.000172 0.000086 df Au 10.320174 21.691771 6.987558 -0.000327 0.000052 0.000154 df S 6.911147 23.966488 8.737602 0.000077 0.000666 0.000017 df Au 7.142586 23.359771 13.128715 0.000530 -0.000263 0.000229 df Au 10.487341 22.511151 19.323519 -0.000015 0.000504 -0.000082 df S 6.460404 23.103799 17.502191 -0.000218 -0.000541 -0.000217 df Au 18.889002 18.864689 13.214705 -0.000084 -0.000066 -0.000424 df C 6.568953 15.912658 5.446613 -0.000394 -0.000024 -0.000401 df C 12.926116 6.049107 8.260721 -0.000035 0.000407 0.000028 df C 4.964045 15.627144 17.840918 0.000139 -0.000117 0.000224 df C 13.448288 7.454222 20.913406 -0.000561 0.000244 -0.000440 df C 5.511075 26.345088 18.315478 -0.000149 0.000253 0.000447 df C 4.050040 22.182985 7.897291 0.000022 -0.000017 -0.000132 df C 15.309941 21.739430 3.119075 0.000523 0.000549 -0.000585 df C 14.076592 19.075596 23.191184 -0.000098 -0.000341 0.000165 df C 11.615755 29.192069 21.002333 -0.000021 0.000406 0.000296 df C 23.034205 32.422896 18.496384 0.000033 0.000358 0.000093 df C 22.609892 31.093579 5.637162 0.000148 0.000377 -0.000483 df C 10.743683 30.482957 8.153631 -0.000279 0.000740 0.000073 df C 23.398916 20.563875 3.269860 0.000204 -0.000075 -0.000600 df C 29.105130 30.275809 8.113621 -0.000004 0.000588 -0.000594 df C 32.012806 26.666758 18.518080 -0.000099 0.000219 -0.000018 df C 21.448335 22.790055 23.297921 -0.000118 -0.000103 0.000371 df C 31.421980 19.938519 21.041889 0.000092 -0.000456 -0.000618 df C 28.599452 8.459609 18.477487 0.000041 -0.000415 -0.000299 df C 27.640153 9.798849 5.483863 0.000132 0.000208 0.000871 df C 33.015502 20.315307 8.175119 0.000124 -0.000092 -0.000208 df C 18.265317 14.270462 3.189321 -0.000508 0.000228 -0.000454 df C 23.517801 4.378033 8.054934 -0.001843 0.000232 0.000515 df C 19.148534 3.715622 18.419789 0.000802 0.000341 -0.000482 df C 21.009908 14.735174 23.214526 -0.000002 0.000044 -0.000106 df H 6.068045 14.265811 4.292934 0.000530 0.000358 -0.000173 df H 8.130846 16.944861 4.570002 -0.000488 -0.000337 0.000446 df H 4.924192 17.157369 5.632684 0.000332 -0.000430 -0.000142 df H 12.238970 6.302388 10.195775 -0.000237 0.000234 -0.000227 df H 14.567032 4.780351 8.244084 0.000107 -0.000375 -0.000253 df H 11.417336 5.281151 7.065002 0.000243 0.000302 0.000212 df H 3.807766 14.345661 18.990564 -0.000050 0.000155 0.000182 df H 5.159015 14.892975 15.917174 0.000694 0.000053 0.000329 df H 4.107658 17.515630 17.799751 -0.000336 0.000222 -0.000069 df H 14.580213 5.728129 20.736404 0.000003 -0.000249 -0.000134 df H 11.723355 7.043323 21.989229 0.000276 0.000066 0.000352 df H 14.552782 8.916828 21.872942 -0.000108 -0.000097 0.000151 df H 5.342989 26.459017 20.378390 -0.000172 -0.000048 -0.000232 df H 3.662371 26.689872 17.443857 0.000334 -0.000028 0.000142 df H 6.884094 27.730749 17.618622 0.000098 0.000705 -0.000060 df H 4.064353 20.295438 8.746625 -0.000608 -0.000407 0.000227 df H 3.958413 22.047953 5.830998 -0.000086 -0.000219 0.000170 df H 2.421206 23.256304 8.599856 0.000132 -0.000113 -0.000164 df H 14.196373 22.291197 1.460978 0.000354 -0.000259 0.000140 df H 17.081862 20.851929 2.514737 -0.000196 0.000265 0.000009 df H 15.739117 23.401069 4.271977 -0.000069 0.000020 -0.000951 df H 15.938397 18.657869 23.999363 -0.000195 0.000514 -0.000319 df H 13.512806 17.538852 21.927745 0.000275 0.000235 0.000129 df H 12.683403 19.308394 24.709248 -0.000061 -0.000015 0.000198 df H 12.269317 27.456360 21.918497 0.000472 -0.000007 -0.000638 df H 9.555636 29.142282 20.781370 -0.000311 0.000540 0.000125 df H 12.151015 30.846829 22.131125 -0.000309 -0.000145 0.000343 df H 22.502101 32.756800 16.524690 0.000135 -0.000498 0.000140 df H 25.096949 32.265909 18.656630 0.000368 0.000297 0.000248 df H 22.337763 33.955168 19.705909 -0.000255 -0.000547 0.000345 df H 21.397900 32.240918 4.408081 -0.000303 -0.000427 -0.000064 df H 22.878930 29.208597 4.826115 0.000171 -0.000161 0.000575 df H 24.448829 32.017568 5.877108 0.000448 -0.000254 0.000329 df H 8.847127 29.644043 8.105571 -0.000511 -0.000078 -0.000414 df H 10.817848 32.162142 6.939464 -0.000003 -0.000007 -0.000025 df H 11.257083 30.973264 10.097360 0.000460 -0.000532 -0.000063 df H 24.751386 21.204273 1.835695 -0.000166 -0.000303 -0.000190 df H 21.790455 19.637371 2.345711 0.000370 0.000114 -0.000132 df H 24.301893 19.229146 4.566143 -0.000306 -0.000086 -0.000023 df H 29.153217 30.463378 6.050413 0.000133 0.000021 0.000355 df H 30.764175 31.200155 8.940152 -0.000775 -0.000328 -0.000239 df H 27.380064 31.118407 8.887796 -0.000154 0.000540 0.000235 df H 33.247277 28.193498 17.855864 -0.000228 -0.000261 0.000578 df H 32.574189 24.874108 17.648103 0.000183 -0.000142 -0.000076 df H 32.125384 26.534407 20.582921 0.000087 -0.000145 -0.000430 df H 20.198464 21.361210 24.131874 0.000184 -0.000081 0.000250 df H 20.348481 24.042069 22.075092 0.000465 -0.000134 0.000286 df H 22.361165 23.884753 24.803177 -0.000325 0.000048 0.000289 df H 32.363592 21.771125 20.831744 0.000169 -0.000203 0.000175 df H 32.629485 18.661850 22.142495 -0.000020 0.000251 0.000224 df H 29.600266 20.192342 21.988419 -0.000111 -0.000277 -0.000268 df H 29.398119 8.886464 16.618052 -0.000119 0.000068 0.000589 df H 27.384749 6.782789 18.365655 0.000508 -0.000307 -0.000028 df H 30.117071 8.147426 19.855773 -0.000306 0.000052 0.000344 df H 27.013836 7.830592 5.654150 0.000024 -0.000498 -0.000101 df H 29.435423 9.872391 4.445490 0.000153 0.000128 -0.000527 df H 26.201893 10.907114 4.489411 -0.000160 0.000165 -0.000404 df H 33.192410 22.382242 8.139055 -0.000000 0.000366 -0.000204 df H 34.442182 19.450930 6.943954 -0.000172 0.000004 0.000023 df H 33.222046 19.612481 10.109672 -0.000220 -0.000296 -0.000155 df H 18.264823 12.893173 1.642097 0.000212 0.000273 0.000320 df H 18.228465 16.193337 2.419063 -0.000101 -0.000265 0.000025 df H 16.617560 13.980543 4.402749 0.000172 -0.000020 -0.000450 df H 23.684823 4.277756 5.989279 0.000187 0.000270 -0.000327 df H 23.477422 2.460972 8.847556 0.000076 -0.000438 -0.000110 df H 25.109448 5.436729 8.857395 0.000889 0.000639 0.000542 df H 19.103122 3.581362 20.489031 0.000119 0.000308 0.000190 df H 19.786357 1.917230 17.608025 0.000113 -0.000027 -0.000026 df H 17.271978 4.196937 17.685578 -0.000892 0.000605 -0.000195 df H 22.607981 15.061278 21.943874 -0.000069 0.000056 0.000051 df H 21.538996 13.394814 24.704996 -0.000202 0.000044 0.000055 df H 20.425510 16.532610 24.063537 0.000114 -0.000437 0.000008 df binding energy -20.8355865Ha -566.96540eV -13074.789kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.6436385Ha Electrostatic = 0.5543943Ha Exchange-correlation = 7.3410805Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3933451Ha ===================== Total DFT-D energy = -18979.0179966Ha Total Energy Binding E Time Iter Ef -18979.017997Ha -20.8355865Ha 254.8m 15 Df binding energy extrapolated to T=0K -20.8355865 Ha -566.96540 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 273 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.833587 11.152441 9.348779 2 S 7.595167 11.689798 11.377124 3 Au 8.376240 9.871410 4.642349 4 S 7.133535 10.247637 2.581033 5 Au 9.539953 12.840823 7.020203 6 Au 11.579698 14.072309 8.542176 7 Au 7.237559 13.380232 5.475308 8 Au 7.743595 8.155637 6.986841 9 Au 5.655821 9.306018 8.488377 10 Au 8.500838 5.904509 5.463028 11 Au 12.345768 11.901645 7.018484 12 Au 14.483673 10.743648 8.327631 13 Au 11.634075 14.217390 5.706999 14 Au 14.313639 10.732125 5.489365 15 Au 7.161391 11.071533 6.987551 16 S 4.270189 8.435212 10.249680 17 S 15.812251 10.341164 3.644200 18 Au 12.711644 8.971705 7.017768 19 Au 11.554847 10.388041 9.364159 20 S 12.653105 11.171038 11.390024 21 Au 10.716206 11.470913 4.649752 22 S 11.732961 12.354947 2.617014 23 Au 12.781992 6.592529 8.513200 24 S 11.177197 16.352417 4.645549 25 S 11.478069 15.581500 10.411112 26 Au 10.498878 6.992898 7.006076 27 S 14.098969 5.864288 10.400816 28 Au 12.864611 6.481074 5.682518 29 S 14.931662 5.838405 4.595136 30 S 16.415968 9.826759 9.459416 31 Au 8.398994 5.732745 8.294562 32 S 6.622056 4.471778 9.375775 33 S 7.380691 4.799448 3.640218 34 S 6.844284 14.876479 3.626202 35 Au 9.526040 8.405396 9.334839 36 S 9.668157 7.112839 11.391097 37 Au 10.939069 8.648215 4.649306 38 S 11.238786 7.352529 2.615393 39 Au 7.101630 13.493694 8.307250 40 Au 5.524382 9.291663 5.653777 41 S 3.925080 7.826400 4.566210 42 S 6.893331 15.629390 9.441180 43 Au 5.440363 6.456114 9.778428 44 Au 5.677270 6.330790 4.139435 45 Au 9.190158 15.609020 9.892247 46 Au 9.010165 15.602748 4.167685 47 Au 15.254593 7.844500 9.907185 48 Au 15.391733 8.098128 4.178985 49 Au 11.001712 5.294634 3.738822 50 S 10.849843 3.129043 4.663935 51 Au 11.042959 3.438740 6.980863 52 Au 10.527760 5.241670 10.256481 53 S 11.358598 3.256291 9.296822 54 Au 13.596427 13.228346 3.758633 55 S 15.509311 14.233034 4.703788 56 Au 15.178314 14.232935 7.028070 57 Au 13.864807 12.853269 10.271198 58 S 15.214998 14.554526 9.353927 59 Au 5.461201 11.478791 3.697656 60 S 3.657221 12.682519 4.623740 61 Au 3.779694 12.361458 6.947417 62 Au 5.549662 11.912388 10.225566 63 S 3.418698 12.226004 9.261760 64 Au 9.995630 9.982764 6.992921 65 C 3.476140 8.420616 2.882224 66 C 6.840206 3.201049 4.371385 67 C 2.626860 8.269529 9.441007 68 C 7.116527 3.944605 11.066898 69 C 2.916335 13.941220 9.692134 70 C 2.143189 11.738730 4.179066 71 C 8.101672 11.504011 1.650544 72 C 7.449011 10.094371 12.272246 73 C 6.146793 15.447778 11.113956 74 C 12.189176 17.157458 9.787865 75 C 11.964639 16.454014 2.983058 76 C 5.685312 16.130886 4.314716 77 C 12.382173 10.881934 1.730335 78 C 15.401772 16.021268 4.293543 79 C 16.940447 14.111441 9.799346 80 C 11.349970 12.059977 12.328729 81 C 16.627796 10.551010 11.134888 82 C 15.134178 4.476632 9.777865 83 C 14.626539 5.185327 2.901935 84 C 17.471051 10.750398 4.326087 85 C 9.665589 7.551603 1.687716 86 C 12.445084 2.316755 4.262487 87 C 10.132968 1.966223 9.747333 88 C 11.117965 7.797518 12.284598 89 H 3.211071 7.549142 2.271723 90 H 4.302659 8.966834 2.418341 91 H 2.605770 9.079289 2.980688 92 H 6.476584 3.335080 5.395372 93 H 7.708541 2.529653 4.362581 94 H 6.041794 2.794665 3.738638 95 H 2.014983 7.591397 10.049374 96 H 2.730033 7.881023 8.423005 97 H 2.173679 9.268872 9.419222 98 H 7.715517 3.031195 10.973232 99 H 6.203732 3.727166 11.636199 100 H 7.701001 4.718582 11.574662 101 H 2.827388 14.001509 10.783780 102 H 1.938043 14.123672 9.230891 103 H 3.642905 14.674480 9.323373 104 H 2.150763 10.739883 4.628514 105 H 2.094702 11.667274 3.085631 106 H 1.281247 12.306706 4.550848 107 H 7.512397 11.795993 0.773116 108 H 9.039332 11.034365 1.330741 109 H 8.328782 12.383312 2.260633 110 H 8.434236 9.873319 12.699916 111 H 7.150669 9.281161 11.603663 112 H 6.711768 10.217562 13.075571 113 H 6.492643 14.529280 11.598769 114 H 5.056625 15.421432 10.997027 115 H 6.430040 16.323439 11.711287 116 H 11.907599 17.334152 8.744490 117 H 13.280733 17.074384 9.872664 118 H 11.820635 17.968301 10.427918 119 H 11.323281 17.061159 2.332656 120 H 12.107009 15.456524 2.553870 121 H 12.937763 16.942968 3.110032 122 H 4.681698 15.686952 4.289283 123 H 5.724558 17.019473 3.672206 124 H 5.956992 16.390345 5.343293 125 H 13.097869 11.220818 0.971408 126 H 11.531012 10.391649 1.241297 127 H 12.860008 10.175626 2.416299 128 H 15.427218 16.120525 3.201741 129 H 16.279701 16.510411 4.730925 130 H 14.488906 16.467152 4.703219 131 H 17.593702 14.919357 9.448916 132 H 17.237518 13.162811 9.338974 133 H 17.000021 14.041403 10.892013 134 H 10.688567 11.303866 12.770038 135 H 10.767952 12.722515 11.681636 136 H 11.833019 12.639267 13.125276 137 H 17.126075 11.520783 11.023684 138 H 17.266780 9.875425 11.717304 139 H 15.663786 10.685327 11.635770 140 H 15.556814 4.702514 8.793894 141 H 14.491385 3.589298 9.718686 142 H 15.937268 4.311432 10.507222 143 H 14.295106 4.143771 2.992048 144 H 15.576555 5.224244 2.352452 145 H 13.865444 5.771796 2.375694 146 H 17.564667 11.844172 4.307002 147 H 18.226018 10.292989 3.674582 148 H 17.580350 10.378478 5.349808 149 H 9.665328 6.822773 0.868960 150 H 9.646088 8.569145 1.280113 151 H 8.793634 7.398185 2.329834 152 H 12.533469 2.263691 3.169390 153 H 12.423717 1.302290 4.681925 154 H 13.287348 2.876993 4.687131 155 H 10.108937 1.895175 10.842328 156 H 10.470489 1.014555 9.317765 157 H 9.139937 2.220924 9.358805 158 H 11.963628 7.970085 11.612198 159 H 11.397946 7.088230 13.073321 160 H 10.808714 8.748681 12.733876 ---------------------------------------------------------------------- Energy is -20.835586532 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.390 4.544 Dihedral: 7 39 9 40 -5.760 -5.496 Dihedral: 40 9 31 10 6.028 5.258 Dihedral: 10 31 23 28 -5.542 -5.341 Dihedral: 28 23 12 14 5.485 4.829 Dihedral: 14 12 6 13 -5.489 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658991 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 273 -18979.0179966 -0.0001251 0.001843 0.039841 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624340Ha -20.4419303Ha 1.45E-02 254.9m 1 Ef -18978.617878Ha -20.4354675Ha 1.13E-02 255.0m 2 Ef -18978.625530Ha -20.4431195Ha 2.50E-03 255.0m 3 Ef -18978.624832Ha -20.4424219Ha 1.24E-03 255.1m 4 Ef -18978.624718Ha -20.4423082Ha 8.36E-04 255.1m 5 Ef -18978.624678Ha -20.4422675Ha 5.56E-04 255.2m 6 Ef -18978.624676Ha -20.4422660Ha 9.08E-05 255.2m 7 Ef -18978.624696Ha -20.4422863Ha 3.80E-05 255.3m 8 Ef -18978.624700Ha -20.4422902Ha 1.84E-05 255.3m 9 Ef -18978.624702Ha -20.4422915Ha 1.05E-05 255.4m 10 Ef -18978.624703Ha -20.4422926Ha 5.63E-06 255.4m 11 Ef -18978.624704Ha -20.4422935Ha 2.45E-06 255.5m 12 Ef -18978.624704Ha -20.4422941Ha 1.03E-06 255.5m 13 Ef -18978.624704Ha -20.4422942Ha 6.15E-07 255.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16939Ha -4.609eV Energy of Lowest Unoccupied Molecular Orbital: -0.11516Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.689784 21.077096 17.668616 -0.000071 -0.000096 -0.000155 df S 14.347649 22.082454 21.499753 0.000318 0.000145 -0.000020 df Au 15.827739 18.652728 8.770321 -0.000210 -0.000269 0.000552 df S 13.485555 19.378351 4.873893 -0.000233 -0.000540 -0.000173 df Au 18.029559 24.264629 13.267784 0.000109 -0.000195 0.000490 df Au 21.882180 26.589878 16.140189 0.000390 0.002982 0.000330 df Au 13.677315 25.288848 10.350984 -0.001154 0.002889 -0.000284 df Au 14.635571 15.412962 13.203888 -0.000134 -0.000159 0.000359 df Au 10.689976 17.584977 16.039333 -0.002685 -0.001764 0.000165 df Au 16.066696 11.158214 10.323176 -0.001267 -0.002510 -0.000421 df Au 23.334016 22.488563 13.263901 0.000093 -0.000104 -0.000381 df Au 27.368036 20.295071 15.739210 -0.001977 0.000705 0.000420 df Au 21.989546 26.867680 10.786789 -0.000112 -0.002832 -0.000767 df Au 27.050381 20.279785 10.375431 0.002727 -0.000122 -0.000505 df Au 13.532029 20.922046 13.206028 0.000461 0.000176 0.000361 df S 8.055734 15.940687 19.360170 -0.000725 0.000007 -0.000129 df S 29.894157 19.546291 6.898705 0.000104 -0.000523 -0.000057 df Au 24.018401 16.951066 13.267738 -0.000129 -0.000360 0.000203 df Au 21.832600 19.634316 17.702185 -0.000226 0.000118 0.000381 df S 23.904560 21.118514 21.523572 -0.000190 0.000151 -0.000541 df Au 20.254088 21.671006 8.790194 0.000198 -0.000192 0.000147 df S 22.175194 23.335334 4.944997 0.000024 -0.000325 -0.000021 df Au 24.152728 12.455228 16.088524 0.002063 -0.000924 -0.000202 df S 21.116443 30.896958 8.776305 -0.000061 -0.000050 0.000291 df S 21.704290 29.456003 19.663949 0.000682 -0.000027 -0.000078 df Au 19.840209 13.214629 13.240588 -0.000020 -0.000224 0.000050 df S 26.652163 11.066443 19.644315 -0.000124 0.000199 -0.000293 df Au 24.309641 12.249431 10.734890 -0.002352 0.001777 -0.000127 df S 28.221043 11.037378 8.680566 0.000187 -0.000074 0.000343 df S 31.021210 18.563952 17.877338 -0.000263 0.000185 0.000112 df Au 15.875192 10.834017 15.675384 0.001983 0.001728 0.000137 df S 12.516150 8.456032 17.717411 -0.000295 -0.000258 0.000014 df S 13.946110 9.054915 6.888046 0.000078 -0.000111 0.000217 df S 12.922606 28.118982 6.867062 0.000037 -0.000112 -0.000214 df Au 18.004514 15.883556 17.642879 0.000376 -0.000338 -0.000215 df S 18.277685 13.440311 21.525706 -0.000001 -0.000103 -0.000816 df Au 20.668085 16.336914 8.785500 0.000317 0.000162 -0.000324 df S 21.229568 13.892707 4.941905 0.000199 0.000148 0.000637 df Au 13.421492 25.498597 15.702808 0.000717 -0.002510 0.000362 df Au 10.436636 17.559856 10.682306 0.001978 0.000855 -0.000370 df S 7.423380 14.786783 8.625747 0.000241 0.000007 0.000192 df S 13.038369 29.535930 17.847991 0.000955 -0.000643 -0.000168 df Au 10.274258 12.202191 18.468738 -0.000196 -0.000085 0.000254 df Au 10.730926 11.953450 7.825577 0.000450 -0.000201 -0.000202 df Au 17.376319 29.502242 18.689901 -0.001168 0.000075 -0.000035 df Au 17.016661 29.488943 7.883956 -0.000019 0.000156 0.000177 df Au 28.834525 14.810059 18.717945 -0.000222 -0.000107 0.000741 df Au 29.095417 15.312013 7.902828 0.000222 0.000981 -0.000054 df Au 20.786698 10.006579 7.063696 0.000098 -0.000091 -0.000014 df S 20.509846 5.915537 8.811128 0.000289 -0.000071 -0.000529 df Au 20.865326 6.504985 13.191516 -0.000029 -0.000210 -0.000169 df Au 19.898347 9.903155 19.382756 -0.000281 0.000382 0.000139 df S 21.459095 6.150261 17.570267 -0.000114 0.000082 0.000647 df Au 25.697904 24.992319 7.104747 -0.000014 0.000266 0.000032 df S 29.309146 26.904835 8.888692 0.000127 -0.000499 -0.000037 df Au 28.683248 26.898854 13.281521 -0.000187 -0.000194 0.000102 df Au 26.198743 24.290589 19.407496 0.000176 0.000282 -0.000102 df S 28.755132 27.500877 17.674830 -0.000157 -0.000202 -0.000080 df Au 10.322480 21.695039 6.985724 -0.000254 0.000078 0.000126 df S 6.907746 23.958457 8.734910 0.000016 0.000374 -0.000054 df Au 7.140399 23.360460 13.126231 0.000510 -0.000215 0.000147 df Au 10.483873 22.508447 19.323542 -0.000057 0.000434 -0.000072 df S 6.460829 23.111219 17.500686 -0.000001 -0.000574 -0.000125 df Au 18.884546 18.863771 13.217534 -0.000439 -0.000096 -0.000362 df C 6.579715 15.906328 5.439872 -0.000464 0.000082 -0.000895 df C 12.925936 6.042333 8.286794 0.000234 0.000719 -0.000088 df C 4.960716 15.632236 17.816490 0.000736 0.000096 0.000364 df C 13.445117 7.468041 20.919860 -0.000411 0.000115 -0.000423 df C 5.516528 26.355928 18.310332 -0.000166 0.000716 0.000537 df C 4.049330 22.171370 7.897482 0.000015 -0.000091 -0.000178 df C 15.316933 21.754124 3.123631 0.000369 0.000310 -0.000480 df C 14.073099 19.065571 23.185755 -0.000091 0.000487 -0.000281 df C 11.625517 29.189586 21.009691 -0.000226 0.000428 0.000417 df C 23.041923 32.428791 18.469710 -0.000119 -0.000497 0.000248 df C 22.598455 31.084365 5.632099 0.000216 0.000344 -0.000467 df C 10.734772 30.482325 8.182206 -0.000281 0.000404 0.000051 df C 23.402697 20.550538 3.277237 0.000004 0.000383 -0.000162 df C 29.093103 30.285398 8.116246 -0.000212 0.000622 -0.000622 df C 32.015073 26.656015 18.512846 -0.000061 0.000087 0.000042 df C 21.442295 22.800970 23.293241 -0.000040 -0.000074 0.000418 df C 31.410005 19.928873 21.049773 0.000247 -0.000210 -0.000123 df C 28.601635 8.447505 18.449465 0.000139 -0.000384 -0.000174 df C 27.642329 9.811820 5.475099 -0.000002 0.000039 0.000352 df C 33.022605 20.320951 8.198223 -0.000227 -0.000085 -0.000279 df C 18.255392 14.269457 3.193938 -0.000197 0.000190 -0.000230 df C 23.524681 4.383837 8.058814 -0.002103 0.000492 0.000675 df C 19.140041 3.717150 18.418108 0.000554 0.000336 -0.000351 df C 21.017991 14.737892 23.210752 -0.000423 -0.000146 -0.000357 df H 6.067643 14.260279 4.291873 0.000554 0.000637 0.000016 df H 8.145450 16.927577 4.559839 -0.000816 -0.000458 0.000571 df H 4.943595 17.160228 5.625572 0.000688 -0.000696 -0.000150 df H 12.251198 6.301766 10.226481 -0.000420 0.000164 0.000024 df H 14.564732 4.770369 8.263225 0.000256 -0.000395 -0.000270 df H 11.405569 5.273202 7.104842 -0.000042 0.000183 0.000106 df H 3.797625 14.345663 18.953882 -0.000122 0.000101 0.000084 df H 5.160579 14.904300 15.890501 0.000549 -0.000093 0.000268 df H 4.103037 17.520196 17.780348 -0.000336 0.000207 0.000043 df H 14.598494 5.754774 20.747604 0.000264 -0.000336 -0.000208 df H 11.715884 7.039632 21.984843 -0.000337 0.000023 0.000554 df H 14.531000 8.941918 21.885507 0.000197 0.000060 0.000337 df H 5.350569 26.470746 20.372731 -0.000085 -0.000135 -0.000418 df H 3.668309 26.702321 17.438317 0.000301 -0.000055 0.000109 df H 6.893239 27.735412 17.611471 -0.000039 0.000415 0.000040 df H 4.065179 20.286527 8.751774 -0.000527 -0.000266 0.000188 df H 3.959707 22.030664 5.831814 -0.000017 -0.000235 0.000284 df H 2.420178 23.246725 8.596522 0.000144 -0.000020 -0.000131 df H 14.205411 22.308231 1.465114 0.000368 -0.000288 0.000206 df H 17.089304 20.867369 2.519582 -0.000208 0.000253 0.000017 df H 15.745558 23.415125 4.278189 -0.000038 0.000125 -0.000960 df H 15.936230 18.645646 23.995248 0.000425 0.000325 0.000001 df H 13.508213 17.526150 21.922391 0.000024 -0.000412 -0.000181 df H 12.679264 19.295263 24.705842 -0.000406 -0.000020 0.000553 df H 12.289368 27.460249 21.931282 0.000422 -0.000148 -0.000550 df H 9.566842 29.122004 20.782381 -0.000283 0.000438 0.000012 df H 12.145837 30.851671 22.136023 -0.000250 0.000048 0.000537 df H 22.511866 32.756253 16.494924 0.000120 -0.000201 -0.000252 df H 25.106025 32.280314 18.631809 0.000646 0.000410 0.000218 df H 22.341288 33.968476 19.670054 -0.000413 -0.000158 0.000550 df H 21.393629 32.241817 4.406521 0.000040 -0.000540 0.000025 df H 22.856807 29.201407 4.814169 0.000179 0.000066 0.000477 df H 24.441058 31.998692 5.870200 0.000001 -0.000364 0.000259 df H 8.838509 29.644064 8.131831 -0.000349 -0.000029 -0.000408 df H 10.807926 32.168852 6.978247 0.000025 0.000055 0.000083 df H 11.249064 30.964801 10.127571 0.000405 -0.000423 -0.000133 df H 24.746850 21.187218 1.832202 0.000130 -0.000310 -0.000425 df H 21.791547 19.613356 2.366485 0.000034 0.000004 -0.000219 df H 24.318805 19.225337 4.574802 -0.000156 -0.000111 0.000045 df H 29.141386 30.474086 6.052046 0.000085 -0.000009 -0.000042 df H 30.750862 31.212260 8.946461 -0.000287 -0.000238 0.000055 df H 27.363597 31.120850 8.890746 -0.000469 0.000611 0.000313 df H 33.251979 28.179795 17.847832 -0.000213 -0.000234 0.000456 df H 32.572271 24.862475 17.642933 0.000200 0.000003 0.000017 df H 32.129033 26.522887 20.577382 0.000038 -0.000219 -0.000491 df H 20.194651 21.373071 24.130333 0.000375 0.000083 0.000133 df H 20.340765 24.047913 22.067700 0.000553 -0.000278 0.000405 df H 22.352496 23.900194 24.795803 -0.000520 -0.000073 0.000142 df H 32.339437 21.767081 20.838758 0.000025 -0.000282 -0.000048 df H 32.623994 18.655709 22.147729 0.000019 0.000067 0.000236 df H 29.585181 20.170945 21.994564 -0.000247 -0.000213 -0.000180 df H 29.395712 8.881368 16.589979 -0.000149 -0.000003 0.000667 df H 27.384811 6.772787 18.332631 0.000576 -0.000244 -0.000063 df H 30.122174 8.126481 19.821482 -0.000489 0.000075 0.000176 df H 26.995615 7.850223 5.643395 -0.000063 -0.000529 0.000023 df H 29.443400 9.871859 4.445247 0.000321 0.000230 -0.000492 df H 26.217732 10.935722 4.478767 -0.000173 0.000168 -0.000352 df H 33.201575 22.388072 8.161901 0.000067 0.000477 -0.000139 df H 34.454002 19.454530 6.973048 -0.000060 -0.000095 -0.000081 df H 33.222527 19.620057 10.134358 -0.000214 -0.000281 -0.000107 df H 18.247255 12.887518 1.650580 0.000109 0.000276 0.000282 df H 18.222753 16.189287 2.416124 -0.000064 -0.000307 0.000031 df H 16.607429 13.988686 4.409750 0.000071 -0.000001 -0.000493 df H 23.693400 4.280448 5.993353 0.000175 0.000346 -0.000349 df H 23.488087 2.468352 8.855691 0.000188 -0.000436 -0.000021 df H 25.115839 5.443314 8.859454 0.000730 0.000375 0.000444 df H 19.094336 3.581129 20.486104 0.000187 0.000384 -0.000171 df H 19.774632 1.919856 17.603881 -0.000008 0.000304 0.000035 df H 17.267053 4.202588 17.682673 -0.000259 0.000484 -0.000078 df H 22.618283 15.058862 21.939094 0.000389 0.000050 -0.000202 df H 21.548355 13.399610 24.704779 0.000020 -0.000327 0.000328 df H 20.434413 16.539911 24.055388 -0.000099 0.000213 0.000247 df binding energy -20.8357253Ha -566.96917eV -13074.876kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.6919839Ha Electrostatic = 0.6026682Ha Exchange-correlation = 7.3410991Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3934311Ha ===================== Total DFT-D energy = -18979.0181354Ha Total Energy Binding E Time Iter Ef -18979.018135Ha -20.8357253Ha 255.8m 15 Df binding energy extrapolated to T=0K -20.8357253 Ha -566.96917 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 274 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.831853 11.153519 9.349829 2 S 7.592449 11.685531 11.377179 3 Au 8.375679 9.870599 4.641054 4 S 7.136248 10.254582 2.579153 5 Au 9.540832 12.840289 7.021009 6 Au 11.579551 14.070757 8.541020 7 Au 7.237723 13.382282 5.477505 8 Au 7.744811 8.156188 6.987197 9 Au 5.656892 9.305569 8.487649 10 Au 8.502129 5.904672 5.462789 11 Au 12.347830 11.900435 7.018954 12 Au 14.482541 10.739689 8.328831 13 Au 11.636367 14.217764 5.708123 14 Au 14.314445 10.731600 5.490442 15 Au 7.160841 11.071470 6.988329 16 S 4.262911 8.435448 10.244961 17 S 15.819307 10.343452 3.650638 18 Au 12.709991 8.970118 7.020985 19 Au 11.553314 10.390032 9.367593 20 S 12.649749 11.175437 11.389784 21 Au 10.718002 11.467802 4.651570 22 S 11.734607 12.348527 2.616780 23 Au 12.781073 6.591023 8.513680 24 S 11.174341 16.349966 4.644221 25 S 11.485416 15.587446 10.405713 26 Au 10.498987 6.992880 7.006618 27 S 14.103717 5.856109 10.395324 28 Au 12.864108 6.482120 5.680659 29 S 14.933933 5.840729 4.593558 30 S 16.415718 9.823620 9.460280 31 Au 8.400790 5.733115 8.295056 32 S 6.623262 4.474739 9.375650 33 S 7.379964 4.791655 3.644997 34 S 6.838348 14.879924 3.633893 35 Au 9.527578 8.405216 9.336209 36 S 9.672134 7.112306 11.390913 37 Au 10.937080 8.645123 4.649086 38 S 11.234203 7.351704 2.615144 39 Au 7.102348 13.493276 8.309568 40 Au 5.522830 9.292275 5.652833 41 S 3.928283 7.824829 4.564549 42 S 6.899608 15.629741 9.444750 43 Au 5.436903 6.457121 9.773235 44 Au 5.678562 6.325493 4.141117 45 Au 9.195152 15.611914 9.890270 46 Au 9.004829 15.604877 4.172010 47 Au 15.258574 7.837145 9.905110 48 Au 15.396631 8.102768 4.181997 49 Au 10.999847 5.295254 3.737947 50 S 10.853343 3.130367 4.662648 51 Au 11.041455 3.442290 6.980649 52 Au 10.529752 5.240524 10.256913 53 S 11.355664 3.254578 9.297785 54 Au 13.598745 13.225365 3.759670 55 S 15.509732 14.237425 4.703693 56 Au 15.178521 14.234261 7.028278 57 Au 13.863778 12.854026 10.270005 58 S 15.216561 14.552838 9.353118 59 Au 5.462421 11.480520 3.696686 60 S 3.655422 12.678270 4.622315 61 Au 3.778537 12.361823 6.946102 62 Au 5.547827 11.910957 10.225578 63 S 3.418924 12.229930 9.260964 64 Au 9.993272 9.982278 6.994418 65 C 3.481835 8.417266 2.878656 66 C 6.840111 3.197465 4.385182 67 C 2.625098 8.272223 9.428080 68 C 7.114849 3.951917 11.070313 69 C 2.919221 13.946956 9.689411 70 C 2.142813 11.732583 4.179168 71 C 8.105372 11.511787 1.652955 72 C 7.447163 10.089066 12.269373 73 C 6.151959 15.446464 11.117849 74 C 12.193261 17.160577 9.773750 75 C 11.958587 16.449137 2.980378 76 C 5.680597 16.130552 4.329837 77 C 12.384174 10.874876 1.734239 78 C 15.395407 16.026342 4.294933 79 C 16.941647 14.105756 9.796576 80 C 11.346774 12.065754 12.326252 81 C 16.621459 10.545905 11.139060 82 C 15.135333 4.470227 9.763037 83 C 14.627691 5.192192 2.897298 84 C 17.474810 10.753384 4.338313 85 C 9.660338 7.551071 1.690159 86 C 12.448725 2.319827 4.264541 87 C 10.128474 1.967031 9.746443 88 C 11.122242 7.798957 12.282601 89 H 3.210858 7.546214 2.271162 90 H 4.310386 8.957688 2.412963 91 H 2.616038 9.080801 2.976924 92 H 6.483055 3.334751 5.411621 93 H 7.707324 2.524370 4.372710 94 H 6.035567 2.790459 3.759721 95 H 2.009616 7.591398 10.029962 96 H 2.730861 7.887016 8.408891 97 H 2.171233 9.271288 9.408955 98 H 7.725190 3.045295 10.979159 99 H 6.199779 3.725213 11.633878 100 H 7.689474 4.731859 11.581312 101 H 2.831399 14.007716 10.780785 102 H 1.941185 14.130260 9.227960 103 H 3.647745 14.676948 9.319589 104 H 2.151200 10.735168 4.631240 105 H 2.095387 11.658125 3.086063 106 H 1.280703 12.301637 4.549084 107 H 7.517180 11.805007 0.775305 108 H 9.043270 11.042536 1.333305 109 H 8.332191 12.390751 2.263920 110 H 8.433090 9.866851 12.697739 111 H 7.148239 9.274439 11.600830 112 H 6.709578 10.210613 13.073768 113 H 6.503253 14.531338 11.605535 114 H 5.062555 15.410701 10.997562 115 H 6.427300 16.326001 11.713879 116 H 11.912766 17.333862 8.728738 117 H 13.285536 17.082007 9.859529 118 H 11.822500 17.975343 10.408944 119 H 11.321021 17.061635 2.331830 120 H 12.095301 15.452719 2.547549 121 H 12.933651 16.932978 3.106376 122 H 4.677137 15.686963 4.303180 123 H 5.719308 17.023023 3.692730 124 H 5.952748 16.385867 5.359280 125 H 13.095469 11.211793 0.969560 126 H 11.531590 10.378941 1.252290 127 H 12.868957 10.173610 2.420881 128 H 15.420957 16.126192 3.202605 129 H 16.272655 16.516817 4.734263 130 H 14.480192 16.468445 4.704780 131 H 17.596189 14.912106 9.444666 132 H 17.236503 13.156655 9.336238 133 H 17.001952 14.035307 10.889082 134 H 10.686549 11.310142 12.769222 135 H 10.763869 12.725607 11.677724 136 H 11.828431 12.647438 13.121374 137 H 17.113293 11.518643 11.027396 138 H 17.263874 9.872176 11.720073 139 H 15.655803 10.674004 11.639022 140 H 15.555541 4.699817 8.779039 141 H 14.491418 3.584005 9.701210 142 H 15.939968 4.300348 10.489076 143 H 14.285464 4.154159 2.986356 144 H 15.580776 5.223963 2.352323 145 H 13.873826 5.786935 2.370061 146 H 17.569517 11.847257 4.319092 147 H 18.232273 10.294894 3.689978 148 H 17.580604 10.382487 5.362871 149 H 9.656031 6.819781 0.873449 150 H 9.643066 8.567002 1.278558 151 H 8.788273 7.402494 2.333539 152 H 12.538007 2.265116 3.171546 153 H 12.429360 1.306196 4.686230 154 H 13.290729 2.880478 4.688221 155 H 10.104287 1.895052 10.840779 156 H 10.464285 1.015944 9.315572 157 H 9.137331 2.223914 9.357267 158 H 11.969080 7.968807 11.609668 159 H 11.402898 7.090768 13.073206 160 H 10.813426 8.752544 12.729563 ---------------------------------------------------------------------- Energy is -20.835725303 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.373 4.544 Dihedral: 7 39 9 40 -5.790 -5.496 Dihedral: 40 9 31 10 6.045 5.258 Dihedral: 10 31 23 28 -5.489 -5.341 Dihedral: 28 23 12 14 5.462 4.829 Dihedral: 14 12 6 13 -5.479 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658991 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 274 -18979.0181354 -0.0001388 0.002103 0.029662 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624499Ha -20.4420887Ha 1.45E-02 255.9m 1 Ef -18978.617876Ha -20.4354660Ha 1.13E-02 255.9m 2 Ef -18978.625530Ha -20.4431196Ha 2.50E-03 256.0m 3 Ef -18978.624830Ha -20.4424201Ha 1.24E-03 256.0m 4 Ef -18978.624718Ha -20.4423080Ha 8.38E-04 256.1m 5 Ef -18978.624678Ha -20.4422678Ha 5.65E-04 256.1m 6 Ef -18978.624675Ha -20.4422654Ha 9.08E-05 256.2m 7 Ef -18978.624696Ha -20.4422856Ha 3.79E-05 256.2m 8 Ef -18978.624699Ha -20.4422894Ha 1.83E-05 256.3m 9 Ef -18978.624701Ha -20.4422907Ha 1.05E-05 256.3m 10 Ef -18978.624702Ha -20.4422919Ha 5.33E-06 256.4m 11 Ef -18978.624703Ha -20.4422928Ha 2.38E-06 256.4m 12 Ef -18978.624703Ha -20.4422933Ha 9.97E-07 256.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16935Ha -4.608eV Energy of Lowest Unoccupied Molecular Orbital: -0.11516Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.686681 21.079230 17.669668 -0.000120 0.000015 -0.000044 df S 14.341929 22.073295 21.499906 0.000225 0.000220 -0.000120 df Au 15.826020 18.650750 8.768385 -0.000209 -0.000358 0.000369 df S 13.489834 19.391920 4.871661 -0.000188 -0.000134 -0.000267 df Au 18.030959 24.264683 13.268359 0.000145 -0.000082 0.000558 df Au 21.882493 26.587708 16.137277 0.000294 0.002755 0.000105 df Au 13.677676 25.292914 10.355247 -0.001159 0.003160 -0.000519 df Au 14.636532 15.412378 13.204734 -0.000004 -0.000134 0.000446 df Au 10.690562 17.585126 16.037325 -0.002517 -0.001673 0.000016 df Au 16.068309 11.157633 10.323676 -0.001200 -0.002469 -0.000360 df Au 23.337937 22.486602 13.264302 0.000341 -0.000122 -0.000386 df Au 27.366010 20.287551 15.740379 -0.002231 0.000650 0.000158 df Au 21.993886 26.868052 10.788747 -0.000065 -0.002729 -0.000537 df Au 27.052446 20.277320 10.378439 0.002711 -0.000120 -0.000522 df Au 13.529769 20.922036 13.206128 0.000321 0.000038 0.000463 df S 8.044617 15.940705 19.352335 -0.000911 0.000169 0.000101 df S 29.905782 19.551399 6.908266 0.000139 -0.000745 0.000047 df Au 24.016588 16.947719 13.273554 -0.000014 -0.000415 0.000410 df Au 21.830364 19.637175 17.706141 -0.000094 0.000172 0.000690 df S 23.897244 21.127193 21.522783 -0.000371 0.000211 -0.000659 df Au 20.255541 21.665141 8.794456 0.000158 -0.000240 0.000190 df S 22.179161 23.324150 4.947223 -0.000318 -0.000580 -0.000386 df Au 24.150324 12.451100 16.090287 0.001969 -0.000873 -0.000203 df S 21.114170 30.891925 8.769783 0.000090 0.000023 0.000161 df S 21.714865 29.465717 19.654449 0.000705 -0.000040 0.000062 df Au 19.840774 13.213320 13.242586 -0.000095 -0.000272 0.000122 df S 26.659715 11.054300 19.636544 -0.000114 0.000067 -0.000249 df Au 24.309518 12.249464 10.732690 -0.002489 0.001743 -0.000129 df S 28.223028 11.041286 8.674782 0.000459 -0.000226 0.000556 df S 31.021548 18.560437 17.880457 -0.000063 0.000170 -0.000298 df Au 15.879158 10.833747 15.676221 0.002013 0.001716 0.000052 df S 12.520483 8.460177 17.719368 -0.000287 -0.000098 -0.000370 df S 13.944152 9.042484 6.895693 0.000109 -0.000097 0.000067 df S 12.912638 28.125056 6.879521 0.000028 -0.000154 0.000018 df Au 18.006112 15.884443 17.645876 0.000404 -0.000309 -0.000200 df S 18.287301 13.438976 21.526622 -0.000082 -0.000170 -0.000825 df Au 20.663548 16.330578 8.785932 0.000288 0.000000 -0.000518 df S 21.219401 13.890550 4.940540 0.000030 0.000035 0.000669 df Au 13.423728 25.497791 15.706407 0.000701 -0.002659 0.000223 df Au 10.434551 17.561862 10.681140 0.001846 0.000900 -0.000330 df S 7.427708 14.785868 8.621365 0.000166 0.000099 0.000305 df S 13.045398 29.536129 17.856937 0.001043 -0.000375 -0.000119 df Au 10.269742 12.203808 18.459763 -0.000146 -0.000193 0.000124 df Au 10.731976 11.945242 7.829007 0.000498 -0.000303 -0.000209 df Au 17.385007 29.506884 18.686389 -0.001167 0.000102 -0.000211 df Au 17.008805 29.492298 7.889076 -0.000183 0.000147 0.000202 df Au 28.841023 14.799884 18.714556 -0.000201 -0.000204 0.000793 df Au 29.101682 15.319108 7.906552 0.000235 0.001459 -0.000113 df Au 20.782944 10.007477 7.063226 -0.000029 0.000114 -0.000002 df S 20.517634 5.916798 8.809767 0.000263 0.000124 -0.000693 df Au 20.863393 6.508226 13.191821 -0.000076 -0.000047 -0.000196 df Au 19.903411 9.899619 19.383396 -0.000170 0.000203 -0.000007 df S 21.452386 6.144310 17.571867 -0.000314 0.000139 0.000827 df Au 25.703933 24.985804 7.108740 0.000232 0.000162 0.000138 df S 29.311042 26.914150 8.889967 0.000312 -0.000290 0.000078 df Au 28.685615 26.902641 13.282580 -0.000187 -0.000202 0.000244 df Au 26.195674 24.292904 19.404894 0.000017 0.000253 -0.000045 df S 28.759553 27.498695 17.674919 -0.000215 -0.000189 -0.000200 df Au 10.325469 21.700291 6.985014 -0.000092 0.000085 0.000048 df S 6.903578 23.951586 8.733447 -0.000029 0.000072 -0.000040 df Au 7.136405 23.362728 13.124616 0.000466 -0.000158 0.000062 df Au 10.480467 22.503445 19.322610 -0.000052 0.000295 -0.000054 df S 6.460597 23.120118 17.499857 0.000186 -0.000430 -0.000035 df Au 18.880814 18.861662 13.220560 -0.000660 -0.000179 -0.000255 df C 6.590475 15.902663 5.432645 -0.000299 -0.000007 -0.000871 df C 12.925333 6.034498 8.306790 0.000389 0.000577 -0.000186 df C 4.956165 15.634955 17.795723 0.000847 0.000291 0.000429 df C 13.444975 7.480473 20.928896 -0.000171 -0.000149 0.000207 df C 5.524197 26.367815 18.305939 -0.000107 0.000797 0.000372 df C 4.048648 22.159079 7.898853 -0.000021 -0.000141 -0.000114 df C 15.323744 21.768002 3.129790 0.000111 -0.000111 -0.000219 df C 14.070163 19.053137 23.179344 -0.000074 0.001007 -0.000487 df C 11.633555 29.184260 21.019148 -0.000343 0.000343 0.000528 df C 23.048103 32.435662 18.448899 -0.000074 -0.000914 0.000330 df C 22.590550 31.075533 5.624395 0.000253 0.000091 -0.000201 df C 10.726818 30.483015 8.203709 -0.000288 0.000034 -0.000057 df C 23.407183 20.537600 3.284865 -0.000142 0.000561 0.000148 df C 29.080400 30.294358 8.119446 -0.000406 0.000455 -0.000428 df C 32.018902 26.644732 18.508507 -0.000093 -0.000074 0.000058 df C 21.433650 22.812259 23.285853 0.000137 -0.000164 0.000342 df C 31.398200 19.922779 21.058622 0.000362 0.000055 0.000524 df C 28.603953 8.438484 18.428646 0.000089 -0.000203 0.000122 df C 27.641672 9.823804 5.463776 -0.000096 -0.000324 -0.000517 df C 33.030101 20.325416 8.216973 -0.000385 0.000059 -0.000295 df C 18.243326 14.268548 3.199419 0.000269 0.000125 0.000102 df C 23.536548 4.387715 8.061520 -0.001353 0.000460 0.000498 df C 19.127341 3.716008 18.417191 0.000090 0.000237 -0.000083 df C 21.028952 14.741612 23.206631 -0.000589 -0.000253 -0.000404 df H 6.070238 14.257083 4.287188 0.000436 0.000596 -0.000040 df H 8.159061 16.917715 4.549913 -0.000833 -0.000335 0.000483 df H 4.959096 17.163121 5.616562 0.000672 -0.000695 -0.000139 df H 12.260253 6.297847 10.249883 -0.000492 0.000080 0.000163 df H 14.563029 4.761961 8.278258 0.000199 -0.000222 -0.000241 df H 11.397259 5.265508 7.134384 -0.000145 0.000198 0.000099 df H 3.787966 14.345333 18.924219 -0.000162 0.000126 -0.000023 df H 5.160441 14.911488 15.868029 0.000439 -0.000220 0.000146 df H 4.098504 17.522428 17.763390 -0.000259 0.000055 0.000151 df H 14.609963 5.775620 20.761892 0.000169 -0.000015 -0.000189 df H 11.713467 7.043926 21.985925 -0.000336 0.000061 0.000434 df H 14.519367 8.961286 21.895050 0.000171 -0.000189 0.000207 df H 5.361082 26.484881 20.368902 -0.000024 -0.000165 -0.000248 df H 3.675921 26.718321 17.434200 0.000083 -0.000024 0.000001 df H 6.906089 27.740280 17.604686 -0.000032 0.000239 0.000081 df H 4.069847 20.276635 8.757709 -0.000357 -0.000165 0.000197 df H 3.960216 22.013489 5.833251 0.000028 -0.000247 0.000207 df H 2.417878 23.234155 8.595563 0.000066 0.000111 -0.000087 df H 14.212339 22.327993 1.472521 0.000256 -0.000281 0.000098 df H 17.095096 20.880358 2.522176 -0.000065 0.000159 -0.000049 df H 15.755807 23.426857 4.287764 0.000025 0.000370 -0.000816 df H 15.934024 18.630218 23.988893 0.000782 0.000170 0.000219 df H 13.503224 17.512969 21.915464 -0.000157 -0.000847 -0.000346 df H 12.676647 19.280142 24.700891 -0.000528 -0.000021 0.000645 df H 12.301707 27.458771 21.944083 0.000230 -0.000043 -0.000485 df H 9.576402 29.106294 20.787753 -0.000068 0.000340 -0.000064 df H 12.144466 30.849497 22.145447 -0.000253 0.000065 0.000617 df H 22.518435 32.759562 16.472843 0.000145 0.000013 -0.000378 df H 25.112545 32.292876 18.611111 0.000624 0.000526 0.000181 df H 22.345651 33.979879 19.643389 -0.000450 0.000022 0.000571 df H 21.390553 32.239110 4.399915 0.000288 -0.000507 -0.000022 df H 22.844477 29.194747 4.801168 0.000185 0.000275 0.000376 df H 24.433728 31.987254 5.860447 -0.000376 -0.000359 0.000189 df H 8.830724 29.645727 8.152784 -0.000185 0.000064 -0.000398 df H 10.798877 32.173609 7.005691 0.000057 0.000042 0.000196 df H 11.241483 30.962733 10.149747 0.000346 -0.000286 -0.000154 df H 24.743337 21.172666 1.830464 0.000407 -0.000288 -0.000606 df H 21.793068 19.591992 2.386380 -0.000303 -0.000060 -0.000301 df H 24.336846 19.221108 4.582349 0.000058 -0.000129 0.000092 df H 29.127784 30.484056 6.053838 0.000024 0.000001 -0.000544 df H 30.736169 31.226365 8.951907 0.000212 -0.000104 0.000321 df H 27.345751 31.121335 8.893561 -0.000748 0.000623 0.000340 df H 33.258879 28.165169 17.839153 -0.000084 -0.000041 0.000261 df H 32.569549 24.849436 17.638130 0.000205 0.000030 0.000026 df H 32.135400 26.511368 20.573335 0.000009 -0.000291 -0.000332 df H 20.187876 21.384817 24.126399 0.000407 0.000070 0.000074 df H 20.329617 24.053907 22.056763 0.000465 -0.000258 0.000379 df H 22.341944 23.917176 24.785445 -0.000519 -0.000064 0.000143 df H 32.322068 21.762808 20.847577 -0.000137 -0.000516 -0.000207 df H 32.612589 18.651023 22.156639 -0.000125 0.000102 0.000131 df H 29.570664 20.159003 21.998918 -0.000128 -0.000203 -0.000189 df H 29.395139 8.876578 16.568132 -0.000044 -0.000020 0.000444 df H 27.384314 6.765694 18.308138 0.000500 -0.000276 -0.000096 df H 30.127074 8.110028 19.795983 -0.000496 0.000066 0.000152 df H 26.981912 7.867941 5.629775 -0.000006 -0.000106 0.000059 df H 29.445631 9.876289 4.441000 0.000051 0.000295 -0.000195 df H 26.226204 10.957880 4.468500 0.000070 -0.000061 -0.000131 df H 33.211336 22.392142 8.180514 0.000106 0.000400 -0.000083 df H 34.464237 19.457105 6.995680 0.000001 -0.000158 -0.000197 df H 33.224605 19.626136 10.154455 -0.000204 -0.000241 -0.000031 df H 18.227266 12.882243 1.658793 0.000048 0.000112 0.000071 df H 18.214995 16.186486 2.415162 -0.000010 -0.000128 -0.000024 df H 16.594989 13.996892 4.418551 -0.000223 -0.000000 -0.000376 df H 23.705145 4.283152 5.996921 0.000066 0.000417 -0.000133 df H 23.500822 2.474367 8.862426 0.000206 -0.000282 0.000047 df H 25.123354 5.449131 8.863446 0.000219 -0.000003 0.000298 df H 19.079682 3.580003 20.484404 0.000256 0.000439 -0.000367 df H 19.759934 1.919063 17.601546 -0.000031 0.000454 -0.000007 df H 17.259109 4.206672 17.677237 0.000267 0.000405 -0.000038 df H 22.629906 15.058514 21.933238 0.000690 0.000020 -0.000333 df H 21.561621 13.406022 24.703211 0.000153 -0.000529 0.000406 df H 20.444810 16.547109 24.046486 -0.000284 0.000644 0.000364 df binding energy -20.8358308Ha -566.97204eV -13074.942kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.7309700Ha Electrostatic = 0.6421490Ha Exchange-correlation = 7.3406054Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3935375Ha ===================== Total DFT-D energy = -18979.0182408Ha Total Energy Binding E Time Iter Ef -18979.018241Ha -20.8358308Ha 256.7m 14 Df binding energy extrapolated to T=0K -20.8358308 Ha -566.97204 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 275 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.830211 11.154648 9.350386 2 S 7.589422 11.680685 11.377260 3 Au 8.374769 9.869552 4.640030 4 S 7.138513 10.261762 2.577972 5 Au 9.541573 12.840317 7.021313 6 Au 11.579717 14.069609 8.539479 7 Au 7.237915 13.384434 5.479761 8 Au 7.745319 8.155879 6.987644 9 Au 5.657202 9.305648 8.486587 10 Au 8.502983 5.904365 5.463054 11 Au 12.349904 11.899397 7.019166 12 Au 14.481469 10.735710 8.329450 13 Au 11.638663 14.217961 5.709159 14 Au 14.315538 10.730296 5.492034 15 Au 7.159645 11.071464 6.988382 16 S 4.257028 8.435458 10.240815 17 S 15.825458 10.346155 3.655697 18 Au 12.709031 8.968347 7.024062 19 Au 11.552131 10.391546 9.369687 20 S 12.645877 11.180029 11.389366 21 Au 10.718771 11.464699 4.653825 22 S 11.736706 12.342609 2.617958 23 Au 12.779801 6.588838 8.514613 24 S 11.173137 16.347303 4.640769 25 S 11.491012 15.592586 10.400687 26 Au 10.499286 6.992188 7.007675 27 S 14.107714 5.849684 10.391212 28 Au 12.864043 6.482137 5.679495 29 S 14.934983 5.842797 4.590497 30 S 16.415896 9.821760 9.461930 31 Au 8.402888 5.732972 8.295499 32 S 6.625554 4.476933 9.376686 33 S 7.378927 4.785077 3.649044 34 S 6.833074 14.883138 3.640486 35 Au 9.528424 8.405686 9.337795 36 S 9.677223 7.111600 11.391398 37 Au 10.934679 8.641770 4.649315 38 S 11.228823 7.350562 2.614421 39 Au 7.103531 13.492850 8.311473 40 Au 5.521726 9.293337 5.652216 41 S 3.930574 7.824345 4.562230 42 S 6.903327 15.629846 9.449484 43 Au 5.434513 6.457977 9.768486 44 Au 5.679117 6.321150 4.142932 45 Au 9.199750 15.614371 9.888411 46 Au 9.000672 15.606652 4.174719 47 Au 15.262012 7.831761 9.903316 48 Au 15.399947 8.106523 4.183967 49 Au 10.997861 5.295729 3.737698 50 S 10.857464 3.131034 4.661928 51 Au 11.040432 3.444005 6.980811 52 Au 10.532432 5.238653 10.257251 53 S 11.352114 3.251429 9.298631 54 Au 13.601936 13.221918 3.761783 55 S 15.510735 14.242355 4.704368 56 Au 15.179774 14.236265 7.028839 57 Au 13.862154 12.855251 10.268628 58 S 15.218900 14.551683 9.353164 59 Au 5.464003 11.483300 3.696310 60 S 3.653216 12.674633 4.621541 61 Au 3.776423 12.363023 6.945248 62 Au 5.546024 11.908310 10.225085 63 S 3.418801 12.234640 9.260525 64 Au 9.991296 9.981162 6.996019 65 C 3.487529 8.415327 2.874832 66 C 6.839792 3.193319 4.395764 67 C 2.622689 8.273662 9.417091 68 C 7.114774 3.958496 11.075095 69 C 2.923279 13.953247 9.687085 70 C 2.142452 11.726080 4.179893 71 C 8.108976 11.519131 1.656213 72 C 7.445610 10.082486 12.265981 73 C 6.156212 15.443645 11.122854 74 C 12.196531 17.164213 9.762737 75 C 11.954404 16.444464 2.976302 76 C 5.676388 16.130917 4.341216 77 C 12.386548 10.868030 1.738276 78 C 15.388685 16.031084 4.296626 79 C 16.943673 14.099785 9.794280 80 C 11.342199 12.071728 12.322343 81 C 16.615212 10.542681 11.143743 82 C 15.136560 4.465453 9.752019 83 C 14.627343 5.198533 2.891306 84 C 17.478777 10.755747 4.348235 85 C 9.653952 7.550590 1.693060 86 C 12.455005 2.321879 4.265972 87 C 10.121753 1.966427 9.745958 88 C 11.128042 7.800925 12.280420 89 H 3.212232 7.544524 2.268682 90 H 4.317589 8.952469 2.407710 91 H 2.624240 9.082333 2.972157 92 H 6.487847 3.332677 5.424005 93 H 7.706423 2.519921 4.380666 94 H 6.031170 2.786387 3.775353 95 H 2.004505 7.591223 10.014266 96 H 2.730788 7.890819 8.397000 97 H 2.168835 9.272470 9.399981 98 H 7.731259 3.056327 10.986720 99 H 6.198500 3.727485 11.634450 100 H 7.683318 4.742109 11.586361 101 H 2.836963 14.015195 10.778759 102 H 1.945213 14.138727 9.225781 103 H 3.654545 14.679524 9.315999 104 H 2.153670 10.729933 4.634380 105 H 2.095656 11.649037 3.086824 106 H 1.279486 12.294986 4.548576 107 H 7.520846 11.815465 0.779225 108 H 9.046335 11.049410 1.334678 109 H 8.337614 12.396959 2.268987 110 H 8.431922 9.858687 12.694376 111 H 7.145599 9.267464 11.597164 112 H 6.708193 10.202612 13.071149 113 H 6.509783 14.530556 11.612309 114 H 5.067614 15.402387 11.000405 115 H 6.426575 16.324851 11.718866 116 H 11.916242 17.335613 8.717053 117 H 13.288986 17.088654 9.848576 118 H 11.824809 17.981378 10.394834 119 H 11.319393 17.060202 2.328335 120 H 12.088777 15.449195 2.540669 121 H 12.929772 16.926926 3.101215 122 H 4.673018 15.687843 4.314267 123 H 5.714520 17.025541 3.707252 124 H 5.948737 16.384773 5.371015 125 H 13.093610 11.204092 0.968640 126 H 11.532395 10.367636 1.262818 127 H 12.878505 10.171372 2.424875 128 H 15.413760 16.131468 3.203553 129 H 16.264880 16.524281 4.737145 130 H 14.470748 16.468701 4.706270 131 H 17.599841 14.904366 9.440073 132 H 17.235063 13.149755 9.333697 133 H 17.005321 14.029212 10.886940 134 H 10.682964 11.316358 12.767140 135 H 10.757970 12.728780 11.671936 136 H 11.822847 12.656424 13.115892 137 H 17.104102 11.516382 11.032062 138 H 17.257839 9.869696 11.724788 139 H 15.648122 10.667685 11.641326 140 H 15.555237 4.697283 8.767478 141 H 14.491155 3.580251 9.688249 142 H 15.942561 4.291642 10.475583 143 H 14.278213 4.163535 2.979149 144 H 15.581957 5.226307 2.350076 145 H 13.878310 5.798660 2.364629 146 H 17.574682 11.849411 4.328941 147 H 18.237689 10.296257 3.701955 148 H 17.581704 10.385704 5.373506 149 H 9.645454 6.816989 0.877795 150 H 9.638960 8.565520 1.278049 151 H 8.781690 7.406836 2.338197 152 H 12.544223 2.266546 3.173434 153 H 12.436100 1.309379 4.689794 154 H 13.294707 2.883556 4.690334 155 H 10.096533 1.894456 10.839880 156 H 10.456507 1.015524 9.314337 157 H 9.133127 2.226075 9.354391 158 H 11.975230 7.968622 11.606570 159 H 11.409919 7.094161 13.072376 160 H 10.818927 8.756353 12.724852 ---------------------------------------------------------------------- Energy is -20.835830795 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.343 4.544 Dihedral: 7 39 9 40 -5.788 -5.496 Dihedral: 40 9 31 10 6.033 5.258 Dihedral: 10 31 23 28 -5.450 -5.341 Dihedral: 28 23 12 14 5.447 4.829 Dihedral: 14 12 6 13 -5.465 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952480 18.89229578658991 13.22881213262086 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 275 -18979.0182408 -0.0001055 0.001459 0.043666 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624273Ha -20.4418633Ha 1.45E-02 256.8m 1 Ef -18978.617860Ha -20.4354496Ha 1.13E-02 256.8m 2 Ef -18978.625523Ha -20.4431128Ha 2.50E-03 256.9m 3 Ef -18978.624825Ha -20.4424151Ha 1.25E-03 256.9m 4 Ef -18978.624712Ha -20.4423021Ha 8.51E-04 257.0m 5 Ef -18978.624669Ha -20.4422592Ha 5.64E-04 257.0m 6 Ef -18978.624666Ha -20.4422561Ha 9.08E-05 257.1m 7 Ef -18978.624686Ha -20.4422763Ha 3.79E-05 257.1m 8 Ef -18978.624690Ha -20.4422800Ha 1.82E-05 257.2m 9 Ef -18978.624691Ha -20.4422813Ha 1.05E-05 257.2m 10 Ef -18978.624693Ha -20.4422828Ha 4.30E-06 257.2m 11 Ef -18978.624694Ha -20.4422836Ha 1.95E-06 257.3m 12 Ef -18978.624694Ha -20.4422841Ha 8.49E-07 257.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16932Ha -4.607eV Energy of Lowest Unoccupied Molecular Orbital: -0.11517Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.683847 21.081017 17.671444 -0.000171 0.000083 0.000099 df S 14.336218 22.065484 21.500385 0.000098 0.000343 -0.000262 df Au 15.824176 18.650311 8.766832 -0.000249 -0.000411 0.000177 df S 13.495787 19.405509 4.869326 -0.000084 0.000293 -0.000309 df Au 18.032243 24.265310 13.269215 0.000165 0.000075 0.000584 df Au 21.883201 26.585319 16.135915 0.000204 0.002501 -0.000121 df Au 13.678039 25.295532 10.360007 -0.001141 0.003335 -0.000650 df Au 14.636715 15.410659 13.204401 0.000072 -0.000173 0.000457 df Au 10.689825 17.585193 16.035324 -0.002431 -0.001607 -0.000062 df Au 16.070299 11.157954 10.323648 -0.001147 -0.002382 -0.000254 df Au 23.341860 22.484817 13.265613 0.000550 -0.000159 -0.000359 df Au 27.364652 20.279033 15.741565 -0.002486 0.000599 -0.000128 df Au 21.997782 26.867461 10.791692 -0.000024 -0.002700 -0.000283 df Au 27.054376 20.274406 10.382143 0.002632 -0.000158 -0.000464 df Au 13.527459 20.921648 13.206336 0.000132 -0.000113 0.000454 df S 8.030420 15.939963 19.341501 -0.000751 0.000303 0.000376 df S 29.921278 19.558057 6.920888 0.000165 -0.000714 0.000054 df Au 24.015183 16.945611 13.278422 0.000131 -0.000311 0.000591 df Au 21.829095 19.640425 17.708572 0.000019 0.000221 0.000822 df S 23.891469 21.134226 21.523331 -0.000465 0.000252 -0.000640 df Au 20.256064 21.660381 8.798836 0.000081 -0.000272 0.000208 df S 22.182870 23.312356 4.949586 -0.000585 -0.000630 -0.000583 df Au 24.148801 12.447751 16.092209 0.001884 -0.000829 -0.000163 df S 21.109759 30.886272 8.765540 0.000202 0.000116 -0.000015 df S 21.727729 29.480425 19.643299 0.000493 -0.000194 0.000209 df Au 19.841930 13.211077 13.244485 -0.000196 -0.000342 0.000165 df S 26.669949 11.035238 19.624899 -0.000148 -0.000138 -0.000158 df Au 24.310649 12.249921 10.729866 -0.002451 0.001640 -0.000236 df S 28.224259 11.046564 8.670305 0.000566 -0.000305 0.000525 df S 31.021111 18.552999 17.883587 0.000132 0.000091 -0.000558 df Au 15.882766 10.832721 15.676289 0.002034 0.001660 -0.000024 df S 12.523311 8.465810 17.720176 -0.000266 0.000048 -0.000569 df S 13.941521 9.025904 6.906264 0.000243 0.000018 -0.000141 df S 12.899185 28.134757 6.895962 0.000022 -0.000158 0.000219 df Au 18.007245 15.886304 17.647919 0.000405 -0.000222 -0.000203 df S 18.295076 13.439936 21.527771 -0.000193 -0.000134 -0.000753 df Au 20.658403 16.324778 8.787468 0.000240 -0.000107 -0.000600 df S 21.209848 13.890213 4.937908 -0.000144 -0.000030 0.000577 df Au 13.426715 25.497174 15.709790 0.000692 -0.002841 0.000037 df Au 10.434266 17.564681 10.680033 0.001862 0.001028 -0.000203 df S 7.433465 14.783116 8.617565 0.000023 0.000114 0.000196 df S 13.054128 29.537366 17.864651 0.000807 -0.000029 0.000090 df Au 10.260828 12.205371 18.447856 -0.000159 -0.000226 0.000003 df Au 10.733704 11.934936 7.835628 0.000476 -0.000340 -0.000177 df Au 17.398011 29.514948 18.682337 -0.000754 0.000118 -0.000267 df Au 16.997800 29.498071 7.897750 -0.000333 0.000154 0.000216 df Au 28.848877 14.784741 18.708316 -0.000132 -0.000224 0.000789 df Au 29.111020 15.325402 7.914269 0.000192 0.001535 -0.000083 df Au 20.780463 10.009426 7.062171 -0.000095 0.000260 0.000028 df S 20.524071 5.919100 8.808516 0.000057 0.000340 -0.000659 df Au 20.861067 6.512972 13.191499 -0.000109 0.000082 -0.000150 df Au 19.907404 9.898113 19.383256 -0.000059 -0.000027 -0.000167 df S 21.446761 6.141315 17.571307 -0.000472 0.000171 0.000785 df Au 25.708016 24.979908 7.111459 0.000381 0.000035 0.000188 df S 29.310904 26.923986 8.889149 0.000387 0.000075 0.000132 df Au 28.687978 26.905436 13.281570 -0.000158 -0.000217 0.000305 df Au 26.192938 24.293743 19.401610 -0.000131 0.000218 -0.000000 df S 28.763990 27.495345 17.673568 -0.000198 -0.000163 -0.000268 df Au 10.328613 21.704287 6.983607 0.000058 0.000092 -0.000026 df S 6.899395 23.942375 8.731910 -0.000103 -0.000317 0.000000 df Au 7.131025 23.362946 13.122492 0.000379 -0.000110 -0.000059 df Au 10.477486 22.499458 19.321379 -0.000019 0.000162 -0.000028 df S 6.460458 23.129244 17.498797 0.000325 -0.000044 0.000091 df Au 18.877898 18.859637 13.223713 -0.000758 -0.000275 -0.000142 df C 6.604793 15.895086 5.426209 0.000094 -0.000265 -0.000272 df C 12.922709 6.024706 8.336213 0.000535 0.000299 -0.000130 df C 4.947825 15.639152 17.768540 0.000630 0.000441 0.000292 df C 13.443435 7.496652 20.936188 0.000007 -0.000264 0.000263 df C 5.531610 26.378439 18.299305 0.000026 0.000515 0.000041 df C 4.048144 22.145529 7.899528 -0.000026 -0.000147 0.000039 df C 15.330914 21.782572 3.135230 -0.000200 -0.000545 0.000109 df C 14.066328 19.041536 23.174025 -0.000056 0.000988 -0.000411 df C 11.645194 29.179402 21.026406 -0.000191 0.000271 0.000227 df C 23.057426 32.446442 18.420330 0.000099 -0.000956 0.000362 df C 22.578726 31.064165 5.618431 0.000073 -0.000203 0.000342 df C 10.715765 30.484293 8.234885 -0.000225 -0.000534 -0.000195 df C 23.412994 20.522555 3.293452 -0.000147 0.000463 0.000209 df C 29.065558 30.303043 8.122965 -0.000538 0.000237 -0.000113 df C 32.022109 26.631341 18.502535 -0.000166 -0.000188 0.000017 df C 21.427129 22.822986 23.280100 0.000365 -0.000254 0.000154 df C 31.383185 19.911930 21.066999 0.000155 0.000075 0.000748 df C 28.608546 8.424855 18.398313 -0.000109 0.000074 0.000407 df C 27.642484 9.839893 5.454479 0.000017 -0.000370 -0.000793 df C 33.040232 20.331537 8.242556 -0.000411 0.000207 -0.000214 df C 18.231675 14.268167 3.203393 0.000646 0.000022 0.000415 df C 23.549150 4.393163 8.064511 -0.000166 0.000271 0.000181 df C 19.116344 3.717871 18.415691 -0.000255 0.000239 0.000102 df C 21.039187 14.745285 23.203267 -0.000418 -0.000228 -0.000239 df H 6.071276 14.248478 4.285245 0.000181 0.000128 -0.000313 df H 8.179012 16.899569 4.537214 -0.000477 0.000045 0.000167 df H 4.980051 17.167150 5.606697 0.000258 -0.000389 -0.000080 df H 12.274601 6.296443 10.284515 -0.000498 0.000036 0.000311 df H 14.558053 4.750299 8.299626 0.000134 0.000011 -0.000215 df H 11.382460 5.256588 7.178050 -0.000378 0.000139 -0.000033 df H 3.774034 14.344303 18.885209 -0.000230 0.000096 -0.000084 df H 5.159564 14.924453 15.838180 0.000357 -0.000265 0.000089 df H 4.091948 17.526743 17.742417 -0.000103 -0.000121 0.000239 df H 14.630340 5.805174 20.774964 0.000361 -0.000227 -0.000268 df H 11.708114 7.041115 21.981420 -0.000897 -0.000031 0.000526 df H 14.496530 8.991343 21.906864 0.000473 0.000123 0.000337 df H 5.368837 26.499255 20.363071 0.000012 -0.000153 0.000075 df H 3.684015 26.733927 17.426218 -0.000181 0.000043 -0.000123 df H 6.919149 27.744448 17.597041 0.000017 0.000110 0.000097 df H 4.075146 20.265315 8.762208 -0.000157 -0.000012 0.000195 df H 3.960875 21.995785 5.833865 0.000070 -0.000254 0.000104 df H 2.415425 23.219619 8.594048 -0.000012 0.000220 -0.000064 df H 14.219908 22.345347 1.477263 0.000013 -0.000254 -0.000186 df H 17.103489 20.895674 2.526499 0.000242 -0.000014 -0.000157 df H 15.762672 23.440227 4.297119 0.000095 0.000654 -0.000547 df H 15.929423 18.616057 23.984075 0.000770 0.000109 0.000285 df H 13.498171 17.503358 21.908200 -0.000204 -0.000883 -0.000309 df H 12.672690 19.266974 24.694868 -0.000393 -0.000015 0.000460 df H 12.324028 27.461702 21.959400 0.000129 -0.000241 -0.000262 df H 9.588780 29.082493 20.791121 -0.000249 0.000163 -0.000247 df H 12.140905 30.853166 22.149296 -0.000112 0.000415 0.000837 df H 22.530834 32.759270 16.441323 0.000169 0.000141 -0.000445 df H 25.121426 32.308884 18.586894 0.000475 0.000596 0.000176 df H 22.351069 33.998308 19.603091 -0.000431 0.000162 0.000519 df H 21.385464 32.240055 4.397597 0.000328 -0.000304 -0.000197 df H 22.821180 29.184609 4.787231 0.000224 0.000111 0.000139 df H 24.426954 31.967503 5.851392 -0.000346 -0.000148 0.000182 df H 8.819533 29.648278 8.180593 -0.000071 0.000126 -0.000355 df H 10.787095 32.183342 7.047754 0.000083 0.000276 0.000137 df H 11.229338 30.954963 10.183995 0.000277 -0.000144 -0.000015 df H 24.739686 21.157675 1.830184 0.000514 -0.000254 -0.000624 df H 21.796972 19.567236 2.408002 -0.000543 -0.000085 -0.000342 df H 24.357159 19.216973 4.591740 0.000230 -0.000094 0.000104 df H 29.112701 30.495516 6.056560 -0.000051 0.000021 -0.000874 df H 30.717506 31.241768 8.958083 0.000534 0.000007 0.000472 df H 27.325256 31.119982 8.895292 -0.000844 0.000529 0.000250 df H 33.265698 28.148197 17.829535 0.000029 0.000141 0.000087 df H 32.565253 24.834370 17.630722 0.000190 0.000029 -0.000015 df H 32.141112 26.497248 20.567833 -0.000025 -0.000346 -0.000100 df H 20.183249 21.395994 24.125801 0.000300 -0.000111 0.000108 df H 20.319657 24.059472 22.047443 0.000255 -0.000126 0.000230 df H 22.336055 23.933638 24.775924 -0.000347 0.000016 0.000275 df H 32.294042 21.759561 20.857376 -0.000052 -0.000229 -0.000405 df H 32.605877 18.644740 22.162704 0.000038 -0.000192 0.000224 df H 29.552563 20.133543 22.006211 -0.000276 -0.000136 -0.000071 df H 29.396813 8.870124 16.536890 0.000147 -0.000018 0.000058 df H 27.385635 6.754036 18.271857 0.000329 -0.000401 -0.000132 df H 30.135150 8.086701 19.760425 -0.000321 0.000034 0.000296 df H 26.959556 7.891459 5.616815 -0.000164 -0.000229 0.000160 df H 29.453603 9.875782 4.443503 0.000198 0.000369 -0.000051 df H 26.242956 10.990920 4.455415 -0.000053 0.000063 -0.000120 df H 33.222770 22.397530 8.204752 0.000092 0.000192 -0.000033 df H 34.478884 19.461015 7.027698 0.000062 -0.000189 -0.000283 df H 33.226348 19.635538 10.181869 -0.000213 -0.000142 -0.000065 df H 18.208173 12.875865 1.666871 0.000036 -0.000092 -0.000153 df H 18.208037 16.183785 2.411100 0.000070 0.000137 -0.000108 df H 16.583709 14.006885 4.427078 -0.000488 0.000001 -0.000209 df H 23.718189 4.287148 6.001291 -0.000066 0.000459 0.000215 df H 23.512672 2.482688 8.869775 0.000125 0.000021 0.000051 df H 25.128702 5.458473 8.869569 -0.000469 -0.000372 0.000128 df H 19.067333 3.580607 20.482669 0.000278 0.000447 -0.000365 df H 19.746430 1.921294 17.597585 -0.000011 0.000545 -0.000083 df H 17.252035 4.214130 17.672506 0.000664 0.000373 -0.000033 df H 22.640166 15.055964 21.928454 0.000700 -0.000059 -0.000287 df H 21.570780 13.412226 24.701970 0.000151 -0.000522 0.000239 df H 20.455799 16.553986 24.037194 -0.000386 0.000758 0.000331 df binding energy -20.8359367Ha -566.97493eV -13075.009kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.7827566Ha Electrostatic = 0.6954327Ha Exchange-correlation = 7.3391175Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3936526Ha ===================== Total DFT-D energy = -18979.0183468Ha Total Energy Binding E Time Iter Ef -18979.018347Ha -20.8359367Ha 257.6m 14 Df binding energy extrapolated to T=0K -20.8359367 Ha -566.97493 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 276 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.828712 11.155594 9.351325 2 S 7.586400 11.676551 11.377514 3 Au 8.373793 9.869319 4.639208 4 S 7.141663 10.268953 2.576736 5 Au 9.542252 12.840649 7.021766 6 Au 11.580091 14.068345 8.538758 7 Au 7.238106 13.385819 5.482280 8 Au 7.745416 8.154970 6.987468 9 Au 5.656812 9.305683 8.485528 10 Au 8.504036 5.904535 5.463039 11 Au 12.351980 11.898453 7.019860 12 Au 14.480750 10.731202 8.330077 13 Au 11.640725 14.217648 5.710717 14 Au 14.316559 10.728754 5.493994 15 Au 7.158423 11.071259 6.988492 16 S 4.249515 8.435065 10.235081 17 S 15.833659 10.349678 3.662376 18 Au 12.708287 8.967231 7.026638 19 Au 11.551459 10.393265 9.370973 20 S 12.642821 11.183751 11.389656 21 Au 10.719048 11.462180 4.656143 22 S 11.738670 12.336367 2.619208 23 Au 12.778995 6.587066 8.515630 24 S 11.170803 16.344311 4.638524 25 S 11.497819 15.600369 10.394786 26 Au 10.499897 6.991001 7.008679 27 S 14.113129 5.839597 10.385049 28 Au 12.864641 6.482379 5.678001 29 S 14.935634 5.845590 4.588128 30 S 16.415665 9.817824 9.463587 31 Au 8.404798 5.732429 8.295535 32 S 6.627051 4.479914 9.377113 33 S 7.377535 4.776303 3.654637 34 S 6.825955 14.888272 3.649186 35 Au 9.529023 8.406670 9.338877 36 S 9.681337 7.112108 11.392006 37 Au 10.931956 8.638700 4.650128 38 S 11.223768 7.350384 2.613028 39 Au 7.105112 13.492524 8.313263 40 Au 5.521576 9.294829 5.651630 41 S 3.933620 7.822888 4.560219 42 S 6.907947 15.630501 9.453566 43 Au 5.429797 6.458804 9.762185 44 Au 5.680032 6.315696 4.146436 45 Au 9.206631 15.618638 9.886267 46 Au 8.994848 15.609707 4.179309 47 Au 15.266168 7.823748 9.900015 48 Au 15.404888 8.109854 4.188051 49 Au 10.996548 5.296760 3.737140 50 S 10.860870 3.132253 4.661266 51 Au 11.039201 3.446516 6.980641 52 Au 10.534545 5.237856 10.257178 53 S 11.349137 3.249844 9.298335 54 Au 13.604096 13.218798 3.763222 55 S 15.510662 14.247560 4.703935 56 Au 15.181024 14.237744 7.028304 57 Au 13.860706 12.855695 10.266890 58 S 15.221248 14.549910 9.352449 59 Au 5.465667 11.485414 3.695566 60 S 3.651003 12.669759 4.620728 61 Au 3.773576 12.363139 6.944124 62 Au 5.544447 11.906200 10.224434 63 S 3.418727 12.239469 9.259965 64 Au 9.989753 9.980090 6.997688 65 C 3.495106 8.411317 2.871426 66 C 6.838403 3.188137 4.411334 67 C 2.618276 8.275883 9.402706 68 C 7.113959 3.967058 11.078954 69 C 2.927202 13.958869 9.683575 70 C 2.142185 11.718909 4.180250 71 C 8.112770 11.526841 1.659092 72 C 7.443580 10.076347 12.263166 73 C 6.162371 15.441074 11.126695 74 C 12.201464 17.169918 9.747619 75 C 11.948147 16.438448 2.973146 76 C 5.670539 16.131593 4.357714 77 C 12.389623 10.860068 1.742820 78 C 15.380831 16.035680 4.298488 79 C 16.945371 14.092699 9.791120 80 C 11.338748 12.077404 12.319298 81 C 16.607266 10.536939 11.148176 82 C 15.138991 4.458241 9.735968 83 C 14.627772 5.207047 2.886386 84 C 17.484138 10.758986 4.361773 85 C 9.647787 7.550389 1.695163 86 C 12.461673 2.324762 4.267555 87 C 10.115933 1.967413 9.745164 88 C 11.133458 7.802869 12.278640 89 H 3.212781 7.539970 2.267654 90 H 4.328147 8.942867 2.400990 91 H 2.635330 9.084465 2.966936 92 H 6.495439 3.331934 5.442331 93 H 7.703790 2.513750 4.391973 94 H 6.023338 2.781667 3.798460 95 H 1.997133 7.590678 9.993622 96 H 2.730324 7.897681 8.381204 97 H 2.165365 9.274753 9.388883 98 H 7.742042 3.071966 10.993637 99 H 6.195667 3.725998 11.632066 100 H 7.671233 4.758014 11.592613 101 H 2.841066 14.022802 10.775673 102 H 1.949497 14.146985 9.221558 103 H 3.661456 14.681730 9.311953 104 H 2.156474 10.723943 4.636761 105 H 2.096005 11.639668 3.087148 106 H 1.278188 12.287293 4.547775 107 H 7.524851 11.824648 0.781734 108 H 9.050777 11.057514 1.336965 109 H 8.341247 12.404034 2.273937 110 H 8.429487 9.851193 12.691826 111 H 7.142925 9.262378 11.593320 112 H 6.706099 10.195644 13.067962 113 H 6.521595 14.532107 11.620414 114 H 5.074164 15.389793 11.002187 115 H 6.424690 16.326793 11.720903 116 H 11.922804 17.335459 8.700373 117 H 13.293686 17.097125 9.835761 118 H 11.827676 17.991130 10.373509 119 H 11.316700 17.060702 2.327108 120 H 12.076449 15.443830 2.533294 121 H 12.926188 16.916474 3.096423 122 H 4.667096 15.689193 4.328984 123 H 5.708285 17.030691 3.729511 124 H 5.942310 16.380661 5.389138 125 H 13.091678 11.196160 0.968492 126 H 11.534461 10.354536 1.274260 127 H 12.889254 10.169184 2.429844 128 H 15.405778 16.137532 3.204994 129 H 16.255004 16.532432 4.740414 130 H 14.459903 16.467985 4.707186 131 H 17.603449 14.895385 9.434984 132 H 17.232790 13.141782 9.329776 133 H 17.008344 14.021740 10.884029 134 H 10.680515 11.322273 12.766824 135 H 10.752699 12.731724 11.667005 136 H 11.819731 12.665136 13.110854 137 H 17.089271 11.514664 11.037248 138 H 17.254287 9.866372 11.727998 139 H 15.638543 10.654212 11.645186 140 H 15.556123 4.693868 8.750945 141 H 14.491854 3.574082 9.669050 142 H 15.946835 4.279298 10.456767 143 H 14.266383 4.175980 2.972290 144 H 15.586175 5.226039 2.351400 145 H 13.887174 5.816144 2.357704 146 H 17.580733 11.852263 4.341768 147 H 18.245440 10.298326 3.718897 148 H 17.582626 10.390679 5.388013 149 H 9.635350 6.813614 0.882070 150 H 9.635278 8.564090 1.275899 151 H 8.775721 7.412124 2.342709 152 H 12.551125 2.268661 3.175747 153 H 12.442370 1.313782 4.693683 154 H 13.297536 2.888500 4.693574 155 H 10.089998 1.894776 10.838961 156 H 10.449361 1.016705 9.312241 157 H 9.129384 2.230021 9.351887 158 H 11.980660 7.967273 11.604038 159 H 11.414765 7.097444 13.071720 160 H 10.824743 8.759992 12.719935 ---------------------------------------------------------------------- Energy is -20.835936724 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.322 4.544 Dihedral: 7 39 9 40 -5.757 -5.496 Dihedral: 40 9 31 10 6.007 5.258 Dihedral: 10 31 23 28 -5.431 -5.341 Dihedral: 28 23 12 14 5.448 4.829 Dihedral: 14 12 6 13 -5.441 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952481 18.89229578658991 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 276 -18979.0183468 -0.0001059 0.001535 0.025638 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624539Ha -20.4421287Ha 1.45E-02 257.7m 1 Ef -18978.617879Ha -20.4354687Ha 1.13E-02 257.7m 2 Ef -18978.625518Ha -20.4431080Ha 2.50E-03 257.8m 3 Ef -18978.624810Ha -20.4423996Ha 1.22E-03 257.8m 4 Ef -18978.624699Ha -20.4422885Ha 8.17E-04 257.9m 5 Ef -18978.624661Ha -20.4422514Ha 5.54E-04 257.9m 6 Ef -18978.624662Ha -20.4422519Ha 9.08E-05 258.0m 7 Ef -18978.624682Ha -20.4422724Ha 3.79E-05 258.0m 8 Ef -18978.624686Ha -20.4422761Ha 1.82E-05 258.1m 9 Ef -18978.624687Ha -20.4422774Ha 1.05E-05 258.1m 10 Ef -18978.624689Ha -20.4422787Ha 4.97E-06 258.1m 11 Ef -18978.624690Ha -20.4422795Ha 2.28E-06 258.2m 12 Ef -18978.624690Ha -20.4422801Ha 9.51E-07 258.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16926Ha -4.606eV Energy of Lowest Unoccupied Molecular Orbital: -0.11517Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.681525 21.085312 17.672380 -0.000188 0.000178 0.000260 df S 14.331410 22.057021 21.501476 -0.000044 0.000459 -0.000399 df Au 15.822677 18.647541 8.764817 -0.000306 -0.000457 -0.000054 df S 13.499495 19.417545 4.869149 0.000034 0.000663 -0.000264 df Au 18.034257 24.267071 13.269008 0.000179 0.000247 0.000574 df Au 21.884252 26.583774 16.135389 0.000120 0.002318 -0.000280 df Au 13.679797 25.299804 10.364973 -0.001105 0.003414 -0.000636 df Au 14.637557 15.408978 13.203225 0.000116 -0.000208 0.000363 df Au 10.689561 17.587094 16.033574 -0.002429 -0.001551 -0.000092 df Au 16.068927 11.158560 10.323255 -0.001148 -0.002275 -0.000185 df Au 23.345927 22.483835 13.266731 0.000710 -0.000204 -0.000337 df Au 27.362052 20.268314 15.743651 -0.002788 0.000440 -0.000404 df Au 22.002917 26.868909 10.795943 -0.000002 -0.002684 0.000006 df Au 27.057400 20.267969 10.387961 0.002576 -0.000187 -0.000325 df Au 13.525571 20.922145 13.203682 -0.000114 -0.000251 0.000292 df S 8.028501 15.936823 19.336461 -0.000377 0.000404 0.000679 df S 29.927920 19.562478 6.927197 0.000271 -0.000362 -0.000049 df Au 24.012634 16.942309 13.284363 0.000243 -0.000116 0.000790 df Au 21.827865 19.643609 17.709093 0.000031 0.000229 0.000799 df S 23.886006 21.140531 21.524274 -0.000405 0.000252 -0.000510 df Au 20.255468 21.654745 8.804002 -0.000012 -0.000288 0.000213 df S 22.185963 23.304163 4.956462 -0.000720 -0.000480 -0.000546 df Au 24.144733 12.442690 16.098058 0.001878 -0.000903 0.000046 df S 21.110161 30.882867 8.759342 0.000244 0.000182 -0.000225 df S 21.730976 29.487462 19.638048 0.000036 -0.000341 0.000237 df Au 19.842964 13.207364 13.246381 -0.000292 -0.000417 0.000189 df S 26.675739 11.030584 19.622072 -0.000217 -0.000482 -0.000193 df Au 24.314364 12.248101 10.729769 -0.002216 0.001494 -0.000430 df S 28.223872 11.047954 8.664598 0.000456 -0.000227 0.000230 df S 31.025416 18.551027 17.884561 0.000278 -0.000006 -0.000584 df Au 15.886946 10.830971 15.676298 0.001977 0.001568 -0.000059 df S 12.530786 8.466592 17.720495 -0.000118 0.000231 -0.000661 df S 13.937726 9.020420 6.909435 0.000292 -0.000004 -0.000234 df S 12.895956 28.138531 6.903772 -0.000085 0.000062 0.000456 df Au 18.007749 15.890270 17.651477 0.000405 -0.000039 -0.000158 df S 18.303803 13.439910 21.529192 -0.000264 0.000010 -0.000569 df Au 20.653570 16.317857 8.790561 0.000140 -0.000179 -0.000565 df S 21.201190 13.888588 4.935140 -0.000256 -0.000070 0.000365 df Au 13.430305 25.497170 15.712532 0.000724 -0.002999 -0.000171 df Au 10.435390 17.567321 10.679810 0.002029 0.001205 -0.000007 df S 7.434373 14.784013 8.615499 -0.000096 0.000053 -0.000045 df S 13.054700 29.539031 17.872203 0.000257 0.000340 0.000343 df Au 10.262681 12.205418 18.438151 -0.000162 -0.000180 -0.000157 df Au 10.730966 11.931275 7.839458 0.000375 -0.000290 -0.000109 df Au 17.405071 29.517910 18.680376 0.000111 0.000095 -0.000272 df Au 16.995195 29.500899 7.900325 -0.000410 0.000158 0.000252 df Au 28.856206 14.780488 18.704267 0.000027 -0.000122 0.000695 df Au 29.112358 15.325986 7.917154 0.000056 0.001094 0.000070 df Au 20.778781 10.010246 7.063170 -0.000131 0.000384 0.000062 df S 20.528941 5.920251 8.810178 -0.000296 0.000547 -0.000470 df Au 20.860065 6.514784 13.193554 -0.000149 0.000230 -0.000045 df Au 19.911562 9.893058 19.384506 0.000038 -0.000297 -0.000313 df S 21.442629 6.134024 17.572010 -0.000425 0.000278 0.000485 df Au 25.712322 24.973443 7.116439 0.000375 -0.000155 0.000148 df S 29.313149 26.928899 8.891296 0.000401 0.000454 0.000176 df Au 28.691038 26.909265 13.283031 -0.000091 -0.000214 0.000303 df Au 26.189999 24.294782 19.398626 -0.000266 0.000195 0.000022 df S 28.765150 27.496329 17.675002 -0.000185 -0.000090 -0.000265 df Au 10.331516 21.709677 6.984743 0.000176 0.000103 -0.000097 df S 6.897649 23.939374 8.731955 -0.000104 -0.000654 0.000062 df Au 7.125081 23.365570 13.121589 0.000264 -0.000050 -0.000213 df Au 10.475443 22.494072 19.320018 0.000051 0.000032 0.000011 df S 6.459396 23.135000 17.498763 0.000376 0.000358 0.000205 df Au 18.876010 18.857773 13.227170 -0.000729 -0.000368 -0.000008 df C 6.609964 15.895726 5.424600 0.000346 -0.000445 0.000428 df C 12.921819 6.018932 8.343279 0.000127 -0.000242 -0.000056 df C 4.945258 15.638367 17.757454 0.000001 0.000191 0.000100 df C 13.446876 7.502910 20.940395 0.000281 -0.000542 0.001154 df C 5.537835 26.384393 18.296465 0.000184 0.000070 -0.000377 df C 4.049008 22.139865 7.900541 -0.000017 -0.000167 0.000253 df C 15.336412 21.796799 3.144180 -0.000348 -0.000748 0.000372 df C 14.064071 19.027483 23.167431 0.000002 0.000483 -0.000072 df C 11.647256 29.174191 21.031867 -0.000167 0.000041 0.000252 df C 23.059323 32.453300 18.408818 0.000245 -0.000310 0.000176 df C 22.576532 31.059373 5.612753 -0.000106 -0.000541 0.000715 df C 10.712325 30.483552 8.243061 0.000083 -0.000639 -0.000322 df C 23.415202 20.511059 3.302125 -0.000112 0.000101 0.000039 df C 29.058987 30.306060 8.126623 -0.000608 0.000115 0.000250 df C 32.022776 26.626410 18.500582 -0.000214 -0.000324 -0.000125 df C 21.417352 22.834973 23.269213 0.000478 -0.000360 -0.000043 df C 31.376787 19.911616 21.068796 0.000004 0.000331 0.001005 df C 28.608903 8.422107 18.387709 -0.000234 0.000380 0.000590 df C 27.641403 9.846120 5.448421 -0.000165 -0.000622 -0.001436 df C 33.046181 20.332298 8.252423 -0.000143 0.000191 -0.000129 df C 18.218953 14.266405 3.209411 0.000831 -0.000062 0.000598 df C 23.558101 4.393284 8.064773 0.001184 -0.000027 -0.000218 df C 19.107011 3.713579 18.416202 -0.000550 0.000274 0.000277 df C 21.050635 14.748983 23.198583 -0.000020 -0.000020 0.000113 df H 6.070109 14.249246 4.283308 -0.000053 -0.000308 -0.000603 df H 8.186251 16.897921 4.532261 -0.000054 0.000397 -0.000149 df H 4.986661 17.171851 5.604653 -0.000108 -0.000152 -0.000033 df H 12.282902 6.291592 10.293384 -0.000237 -0.000041 -0.000018 df H 14.558582 4.747922 8.303078 -0.000013 0.000346 -0.000097 df H 11.378569 5.252513 7.190078 -0.000151 0.000361 0.000116 df H 3.770526 14.342065 18.869470 -0.000069 0.000285 -0.000296 df H 5.159568 14.928017 15.826234 0.000293 -0.000228 0.000218 df H 4.092255 17.526810 17.735180 0.000034 -0.000204 0.000290 df H 14.636463 5.816036 20.785013 -0.000130 0.000536 -0.000099 df H 11.711878 7.045978 21.980130 -0.000171 0.000132 0.000049 df H 14.494018 8.999099 21.908858 0.000035 -0.000646 -0.000153 df H 5.379301 26.509857 20.361449 0.000016 -0.000082 0.000441 df H 3.688818 26.744612 17.426437 -0.000421 0.000134 -0.000197 df H 6.928341 27.745299 17.590353 0.000081 0.000012 0.000107 df H 4.081043 20.261970 8.767245 0.000058 0.000125 0.000200 df H 3.962946 21.985786 5.834662 0.000069 -0.000259 -0.000053 df H 2.414398 23.213647 8.591953 -0.000105 0.000324 -0.000074 df H 14.222583 22.370985 1.491026 -0.000148 -0.000262 -0.000400 df H 17.105372 20.907700 2.526221 0.000367 -0.000148 -0.000244 df H 15.775337 23.446835 4.315150 0.000097 0.000722 -0.000313 df H 15.925795 18.598455 23.975701 0.000407 0.000132 0.000195 df H 13.493381 17.494956 21.897956 -0.000133 -0.000561 -0.000087 df H 12.671668 19.251747 24.687337 -0.000030 0.000013 0.000015 df H 12.322961 27.458863 21.968288 -0.000304 0.000236 -0.000278 df H 9.593147 29.072904 20.792554 0.000326 0.000059 -0.000265 df H 12.136799 30.847418 22.156980 -0.000191 0.000159 0.000744 df H 22.528998 32.764548 16.432480 0.000319 0.000130 0.000204 df H 25.122198 32.315653 18.571258 0.000003 0.000669 0.000124 df H 22.356294 34.005470 19.589678 -0.000175 -0.000284 0.000055 df H 21.387563 32.240137 4.391838 0.000514 -0.000154 -0.000308 df H 22.819029 29.181993 4.776315 0.000259 0.000138 -0.000019 df H 24.424006 31.964390 5.845353 -0.000475 0.000028 0.000119 df H 8.816596 29.646520 8.190876 -0.000037 0.000157 -0.000278 df H 10.781572 32.182205 7.056736 0.000132 0.000030 0.000347 df H 11.224155 30.956809 10.191219 0.000119 -0.000135 -0.000284 df H 24.731488 21.147958 1.830888 0.000501 -0.000229 -0.000463 df H 21.796919 19.547521 2.430296 -0.000646 -0.000073 -0.000331 df H 24.374457 19.215797 4.599296 0.000356 0.000036 0.000047 df H 29.103844 30.499875 6.060044 -0.000139 0.000062 -0.000917 df H 30.708154 31.250740 8.960948 0.000612 0.000064 0.000459 df H 27.315588 31.116109 8.897041 -0.000675 0.000330 0.000036 df H 33.268161 28.140174 17.821949 0.000115 0.000307 -0.000079 df H 32.559490 24.827463 17.628869 0.000146 0.000032 -0.000073 df H 32.144698 26.494326 20.566787 -0.000043 -0.000370 0.000235 df H 20.173709 21.408844 24.118859 0.000132 -0.000375 0.000154 df H 20.308847 24.065415 22.029441 -0.000023 0.000080 -0.000036 df H 22.325982 23.952451 24.761487 -0.000044 0.000152 0.000471 df H 32.290029 21.756842 20.860121 -0.000244 -0.000589 -0.000382 df H 32.593041 18.644903 22.170710 -0.000190 -0.000010 0.000132 df H 29.544887 20.136821 22.001347 0.000205 -0.000172 -0.000225 df H 29.394790 8.868371 16.524771 0.000277 0.000008 -0.000130 df H 27.381352 6.754071 18.261027 0.000090 -0.000422 -0.000131 df H 30.138608 8.079164 19.745870 -0.000163 0.000048 0.000371 df H 26.954652 7.902045 5.608419 0.000129 0.000761 0.000047 df H 29.451569 9.879108 4.440562 -0.000500 0.000341 0.000390 df H 26.246088 10.998650 4.451399 0.000618 -0.000569 0.000405 df H 33.230000 22.397355 8.214953 0.000047 -0.000101 0.000003 df H 34.484068 19.461220 7.038281 -0.000137 -0.000073 -0.000211 df H 33.229589 19.637714 10.191756 -0.000249 0.000031 -0.000253 df H 18.187714 12.868133 1.677099 0.000084 -0.000316 -0.000363 df H 18.200231 16.180181 2.410486 0.000211 0.000410 -0.000156 df H 16.573360 14.015116 4.440162 -0.000729 -0.000008 0.000039 df H 23.723733 4.284839 6.002691 -0.000177 0.000446 0.000564 df H 23.518528 2.486040 8.874601 -0.000005 0.000375 0.000011 df H 25.133083 5.460800 8.870218 -0.001107 -0.000698 -0.000028 df H 19.054614 3.574714 20.483425 0.000246 0.000336 -0.000187 df H 19.736971 1.916763 17.597615 0.000074 0.000471 -0.000153 df H 17.245894 4.213437 17.668270 0.000804 0.000384 -0.000083 df H 22.649181 15.055123 21.921164 0.000453 -0.000183 -0.000080 df H 21.583243 13.418818 24.697717 0.000057 -0.000330 -0.000139 df H 20.466825 16.559061 24.026863 -0.000410 0.000528 0.000130 df binding energy -20.8360307Ha -566.97748eV -13075.068kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8062256Ha Electrostatic = 0.7168199Ha Exchange-correlation = 7.3412034Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3937506Ha ===================== Total DFT-D energy = -18979.0184407Ha Total Energy Binding E Time Iter Ef -18979.018441Ha -20.8360307Ha 258.5m 14 Df binding energy extrapolated to T=0K -20.8360307 Ha -566.97748 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 277 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.827483 11.157867 9.351821 2 S 7.583856 11.672073 11.378091 3 Au 8.373000 9.867854 4.638142 4 S 7.143625 10.275322 2.576643 5 Au 9.543318 12.841581 7.021657 6 Au 11.580647 14.067528 8.538480 7 Au 7.239037 13.388080 5.484908 8 Au 7.745862 8.154080 6.986846 9 Au 5.656672 9.306689 8.484602 10 Au 8.503310 5.904856 5.462831 11 Au 12.354133 11.897933 7.020452 12 Au 14.479374 10.725530 8.331181 13 Au 11.643442 14.218415 5.712967 14 Au 14.318160 10.725347 5.497072 15 Au 7.157424 11.071522 6.987088 16 S 4.248500 8.433403 10.232415 17 S 15.837173 10.352017 3.665715 18 Au 12.706939 8.965484 7.029782 19 Au 11.550809 10.394950 9.371248 20 S 12.639930 11.187087 11.390155 21 Au 10.718732 11.459197 4.658877 22 S 11.740306 12.332032 2.622847 23 Au 12.776842 6.584388 8.518725 24 S 11.171016 16.342509 4.635244 25 S 11.499537 15.604093 10.392008 26 Au 10.500444 6.989036 7.009683 27 S 14.116193 5.837134 10.383553 28 Au 12.866607 6.481416 5.677949 29 S 14.935430 5.846325 4.585108 30 S 16.417943 9.816781 9.464102 31 Au 8.407010 5.731503 8.295540 32 S 6.631006 4.480328 9.377282 33 S 7.375527 4.773401 3.656315 34 S 6.824246 14.890270 3.653319 35 Au 9.529291 8.408769 9.340760 36 S 9.685955 7.112094 11.392758 37 Au 10.929399 8.635038 4.651765 38 S 11.219187 7.349524 2.611564 39 Au 7.107011 13.492521 8.314714 40 Au 5.522171 9.296226 5.651512 41 S 3.934101 7.823363 4.559126 42 S 6.908250 15.631382 9.457562 43 Au 5.430777 6.458829 9.757049 44 Au 5.678583 6.313759 4.148462 45 Au 9.210367 15.620205 9.885229 46 Au 8.993470 15.611203 4.180672 47 Au 15.270046 7.821497 9.897872 48 Au 15.405597 8.110162 4.189577 49 Au 10.995658 5.297194 3.737669 50 S 10.863448 3.132862 4.662145 51 Au 11.038671 3.447475 6.981728 52 Au 10.536745 5.235181 10.257839 53 S 11.346951 3.245986 9.298707 54 Au 13.606375 13.215377 3.765857 55 S 15.511851 14.250160 4.705071 56 Au 15.182643 14.239770 7.029077 57 Au 13.859151 12.856245 10.265311 58 S 15.221862 14.550430 9.353208 59 Au 5.467203 11.488266 3.696167 60 S 3.650079 12.668171 4.620752 61 Au 3.770430 12.364527 6.943646 62 Au 5.543366 11.903351 10.223713 63 S 3.418165 12.242515 9.259947 64 Au 9.988754 9.979104 6.999517 65 C 3.497843 8.411656 2.870574 66 C 6.837932 3.185082 4.415073 67 C 2.616918 8.275468 9.396840 68 C 7.115781 3.970369 11.081180 69 C 2.930496 13.962020 9.682072 70 C 2.142643 11.715912 4.180786 71 C 8.115680 11.534369 1.663829 72 C 7.442386 10.068910 12.259677 73 C 6.163463 15.438317 11.129585 74 C 12.202468 17.173547 9.741527 75 C 11.946986 16.435912 2.970141 76 C 5.668718 16.131201 4.362040 77 C 12.390791 10.853985 1.747409 78 C 15.377354 16.037276 4.300424 79 C 16.945723 14.090090 9.790086 80 C 11.333574 12.083747 12.313537 81 C 16.603881 10.536773 11.149126 82 C 15.139179 4.456787 9.730356 83 C 14.627201 5.210343 2.883180 84 C 17.487286 10.759389 4.366994 85 C 9.641055 7.549456 1.698347 86 C 12.466410 2.324826 4.267694 87 C 10.110995 1.965142 9.745434 88 C 11.139516 7.804826 12.276161 89 H 3.212163 7.540376 2.266629 90 H 4.331977 8.941994 2.398369 91 H 2.638827 9.086952 2.965854 92 H 6.499832 3.329367 5.447024 93 H 7.704070 2.512492 4.393800 94 H 6.021280 2.779510 3.804825 95 H 1.995276 7.589494 9.985294 96 H 2.730326 7.899566 8.374882 97 H 2.165528 9.274788 9.385053 98 H 7.745283 3.077713 10.998955 99 H 6.197659 3.728571 11.631384 100 H 7.669904 4.762118 11.593668 101 H 2.846604 14.028412 10.774815 102 H 1.952038 14.152639 9.221673 103 H 3.666320 14.682180 9.308414 104 H 2.159595 10.722173 4.639426 105 H 2.097101 11.634377 3.087570 106 H 1.277645 12.284133 4.546666 107 H 7.526267 11.838215 0.789017 108 H 9.051773 11.063878 1.336818 109 H 8.347949 12.407531 2.283479 110 H 8.427568 9.841879 12.687394 111 H 7.140390 9.257932 11.587899 112 H 6.705558 10.187586 13.063976 113 H 6.521030 14.530604 11.625117 114 H 5.076475 15.384718 11.002946 115 H 6.422517 16.323751 11.724969 116 H 11.921833 17.338252 8.695694 117 H 13.294095 17.100707 9.827486 118 H 11.830441 17.994920 10.366411 119 H 11.317811 17.060746 2.324061 120 H 12.075310 15.442446 2.527517 121 H 12.924627 16.914826 3.093228 122 H 4.665542 15.688263 4.334425 123 H 5.705362 17.030089 3.734264 124 H 5.939567 16.381638 5.392961 125 H 13.087340 11.191017 0.968864 126 H 11.534433 10.344103 1.286057 127 H 12.898407 10.168562 2.433843 128 H 15.401091 16.139839 3.206837 129 H 16.250056 16.537179 4.741929 130 H 14.454786 16.465936 4.708111 131 H 17.604753 14.891139 9.430969 132 H 17.229740 13.138128 9.328796 133 H 17.010242 14.020194 10.883475 134 H 10.675467 11.329072 12.763150 135 H 10.746979 12.734869 11.657478 136 H 11.814401 12.675091 13.103214 137 H 17.087147 11.513225 11.038701 138 H 17.247494 9.866458 11.732234 139 H 15.634481 10.655947 11.642611 140 H 15.555053 4.692940 8.744532 141 H 14.489587 3.574100 9.663319 142 H 15.948664 4.275309 10.449065 143 H 14.263788 4.181582 2.967848 144 H 15.585099 5.227799 2.349844 145 H 13.888832 5.820235 2.355579 146 H 17.584559 11.852170 4.347166 147 H 18.248183 10.298434 3.724498 148 H 17.584341 10.391831 5.393245 149 H 9.624524 6.809523 0.887483 150 H 9.631148 8.562183 1.275574 151 H 8.770245 7.416480 2.349633 152 H 12.554059 2.267439 3.176488 153 H 12.445469 1.315556 4.696237 154 H 13.299855 2.889731 4.693917 155 H 10.083267 1.891657 10.839362 156 H 10.444355 1.014307 9.312257 157 H 9.126134 2.229655 9.349646 158 H 11.985430 7.966828 11.600180 159 H 11.421360 7.100933 13.069469 160 H 10.830577 8.762678 12.714468 ---------------------------------------------------------------------- Energy is -20.836030661 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.304 4.544 Dihedral: 7 39 9 40 -5.714 -5.496 Dihedral: 40 9 31 10 5.959 5.258 Dihedral: 10 31 23 28 -5.446 -5.341 Dihedral: 28 23 12 14 5.473 4.829 Dihedral: 14 12 6 13 -5.425 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658991 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 277 -18979.0184407 -0.0000939 0.001436 0.052255 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624133Ha -20.4417231Ha 1.45E-02 258.6m 1 Ef -18978.617843Ha -20.4354327Ha 1.13E-02 258.6m 2 Ef -18978.625497Ha -20.4430873Ha 2.49E-03 258.7m 3 Ef -18978.624812Ha -20.4424024Ha 1.25E-03 258.7m 4 Ef -18978.624697Ha -20.4422873Ha 8.50E-04 258.8m 5 Ef -18978.624654Ha -20.4422442Ha 5.58E-04 258.8m 6 Ef -18978.624652Ha -20.4422417Ha 9.12E-05 258.9m 7 Ef -18978.624672Ha -20.4422616Ha 3.80E-05 258.9m 8 Ef -18978.624675Ha -20.4422654Ha 1.84E-05 258.9m 9 Ef -18978.624677Ha -20.4422667Ha 1.05E-05 259.0m 10 Ef -18978.624678Ha -20.4422679Ha 5.39E-06 259.0m 11 Ef -18978.624679Ha -20.4422688Ha 2.41E-06 259.1m 12 Ef -18978.624679Ha -20.4422693Ha 9.92E-07 259.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16926Ha -4.606eV Energy of Lowest Unoccupied Molecular Orbital: -0.11520Ha -3.135eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.678788 21.087169 17.673959 -0.000207 0.000222 0.000358 df S 14.327936 22.049477 21.504033 -0.000101 0.000449 -0.000480 df Au 15.821656 18.648683 8.764012 -0.000396 -0.000476 -0.000170 df S 13.507047 19.427070 4.866843 0.000146 0.000739 -0.000113 df Au 18.035914 24.266785 13.269626 0.000190 0.000296 0.000518 df Au 21.885007 26.581447 16.136885 0.000056 0.002122 -0.000387 df Au 13.681600 25.298838 10.369754 -0.001004 0.003258 -0.000441 df Au 14.637663 15.406775 13.200640 0.000089 -0.000266 0.000215 df Au 10.688363 17.587219 16.031763 -0.002489 -0.001567 -0.000007 df Au 16.069869 11.160089 10.322257 -0.001148 -0.002137 -0.000093 df Au 23.348503 22.482728 13.268911 0.000693 -0.000247 -0.000297 df Au 27.362116 20.260003 15.747193 -0.002831 0.000407 -0.000492 df Au 22.005352 26.867950 10.798389 0.000045 -0.002710 0.000156 df Au 27.059197 20.264692 10.392345 0.002472 -0.000256 -0.000238 df Au 13.524292 20.921617 13.202839 -0.000246 -0.000291 0.000095 df S 8.012963 15.937304 19.323761 0.000252 0.000355 0.000965 df S 29.944979 19.572180 6.940238 0.000159 0.000030 -0.000284 df Au 24.010595 16.942207 13.286570 0.000263 0.000125 0.000842 df Au 21.826485 19.647762 17.708719 -0.000006 0.000232 0.000599 df S 23.882330 21.145592 21.526996 -0.000230 0.000179 -0.000345 df Au 20.255793 21.652798 8.806909 -0.000086 -0.000284 0.000186 df S 22.190207 23.293020 4.958301 -0.000590 -0.000242 -0.000349 df Au 24.144430 12.440688 16.100361 0.001882 -0.000917 0.000170 df S 21.102262 30.877255 8.756445 0.000041 0.000225 -0.000112 df S 21.745794 29.504417 19.628242 -0.000392 -0.000579 0.000364 df Au 19.844791 13.204716 13.246676 -0.000345 -0.000412 0.000123 df S 26.685506 11.007644 19.609950 -0.000363 -0.000480 0.000021 df Au 24.318575 12.248639 10.727084 -0.001908 0.001313 -0.000641 df S 28.223765 11.055017 8.658304 0.000258 -0.000116 -0.000183 df S 31.023129 18.539927 17.890733 0.000328 -0.000170 -0.000494 df Au 15.888964 10.828546 15.676615 0.001917 0.001383 -0.000017 df S 12.530712 8.474294 17.724088 -0.000083 0.000297 -0.000489 df S 13.935365 9.000479 6.920907 0.000501 0.000215 -0.000465 df S 12.880070 28.149541 6.919604 0.000067 0.000006 0.000306 df Au 18.008657 15.892660 17.651965 0.000391 0.000085 -0.000137 df S 18.310111 13.444351 21.530857 -0.000226 0.000201 -0.000373 df Au 20.649369 16.314442 8.793925 0.000070 -0.000151 -0.000384 df S 21.193838 13.890008 4.931973 -0.000250 -0.000024 0.000160 df Au 13.433501 25.496803 15.716421 0.000683 -0.003071 -0.000271 df Au 10.438355 17.568639 10.677274 0.002218 0.001382 0.000147 df S 7.441635 14.779067 8.609402 -0.000158 -0.000167 -0.000222 df S 13.065052 29.538989 17.879539 -0.000210 0.000599 0.000508 df Au 10.252774 12.210172 18.427139 -0.000186 -0.000055 -0.000232 df Au 10.733776 11.920628 7.845537 0.000215 -0.000117 -0.000033 df Au 17.421476 29.524621 18.678918 0.000840 0.000047 -0.000170 df Au 16.982600 29.505263 7.909722 -0.000384 0.000161 0.000272 df Au 28.861745 14.762884 18.697324 0.000108 -0.000029 0.000595 df Au 29.122548 15.330691 7.925396 -0.000092 0.000452 0.000230 df Au 20.779273 10.011635 7.062395 -0.000084 0.000393 0.000105 df S 20.534104 5.921399 8.810594 -0.000512 0.000546 -0.000217 df Au 20.858141 6.519976 13.193591 -0.000177 0.000304 0.000078 df Au 19.912694 9.893616 19.385164 0.000017 -0.000397 -0.000358 df S 21.438934 6.132865 17.569863 -0.000256 0.000250 0.000074 df Au 25.711482 24.971037 7.115334 0.000168 -0.000296 0.000020 df S 29.308740 26.938006 8.887722 0.000336 0.000595 0.000143 df Au 28.692177 26.911563 13.279957 -0.000048 -0.000210 0.000244 df Au 26.189790 24.293718 19.395412 -0.000300 0.000144 0.000006 df S 28.769914 27.493058 17.673004 -0.000214 0.000044 -0.000238 df Au 10.332786 21.709351 6.982600 0.000172 0.000086 -0.000111 df S 6.894216 23.930428 8.729582 -0.000043 -0.000774 0.000080 df Au 7.121052 23.364408 13.119461 0.000188 -0.000047 -0.000288 df Au 10.474265 22.493756 19.320363 0.000134 0.000028 0.000051 df S 6.459274 23.143362 17.497989 0.000326 0.000584 0.000249 df Au 18.875455 18.857282 13.229282 -0.000585 -0.000384 0.000050 df C 6.626056 15.886355 5.415256 0.000569 -0.000619 0.000923 df C 12.919747 6.007419 8.379539 0.000192 -0.000518 -0.000021 df C 4.934884 15.644347 17.724174 -0.000456 0.000275 -0.000093 df C 13.442200 7.523734 20.948179 -0.000041 -0.000328 0.000523 df C 5.545965 26.395047 18.288832 0.000196 -0.000329 -0.000504 df C 4.048793 22.124740 7.901750 -0.000007 -0.000125 0.000348 df C 15.342771 21.812301 3.148370 -0.000323 -0.000620 0.000323 df C 14.058993 19.015674 23.163547 0.000061 -0.000227 0.000263 df C 11.663320 29.169588 21.039537 0.000219 0.000226 -0.000150 df C 23.070673 32.464969 18.374645 0.000493 0.000105 0.000168 df C 22.560473 31.047269 5.604865 -0.000331 -0.000615 0.000963 df C 10.699596 30.485792 8.281595 0.000094 -0.000850 -0.000369 df C 23.421638 20.494776 3.310598 0.000047 -0.000349 -0.000309 df C 29.043885 30.315423 8.130852 -0.000413 0.000172 0.000373 df C 32.026189 26.611401 18.493706 -0.000193 -0.000279 -0.000118 df C 21.412172 22.847095 23.264906 0.000362 -0.000251 -0.000095 df C 31.359778 19.896158 21.077707 -0.000209 -0.000073 0.000466 df C 28.612500 8.404900 18.350418 -0.000379 0.000320 0.000541 df C 27.643177 9.866848 5.439715 0.000269 -0.000364 -0.000498 df C 33.057349 20.340701 8.283491 0.000053 0.000275 -0.000070 df C 18.207312 14.264572 3.212127 0.000520 -0.000081 0.000442 df C 23.569725 4.400888 8.069198 0.001481 -0.000239 -0.000420 df C 19.096451 3.717817 18.412442 -0.000363 0.000374 0.000209 df C 21.061160 14.751642 23.194464 0.000366 0.000209 0.000379 df H 6.074116 14.237434 4.280390 -0.000222 -0.000796 -0.000797 df H 8.210502 16.874899 4.517273 0.000444 0.000726 -0.000484 df H 5.009676 17.174729 5.591027 -0.000621 0.000207 0.000056 df H 12.300221 6.294417 10.334769 -0.000188 0.000024 0.000255 df H 14.554423 4.733978 8.334029 0.000025 0.000419 -0.000058 df H 11.364669 5.237878 7.242332 -0.000483 0.000167 -0.000129 df H 3.753582 14.342264 18.823599 -0.000243 0.000098 -0.000180 df H 5.162112 14.943673 15.790317 0.000313 -0.000222 0.000039 df H 4.084314 17.533888 17.705043 0.000096 -0.000159 0.000250 df H 14.657828 5.851069 20.801570 0.000368 -0.000254 -0.000170 df H 11.704280 7.042865 21.975980 -0.000814 -0.000025 0.000252 df H 14.463116 9.036818 21.924038 0.000521 0.000089 0.000188 df H 5.386498 26.526587 20.353666 -0.000031 -0.000005 0.000507 df H 3.697976 26.760223 17.418464 -0.000439 0.000210 -0.000154 df H 6.940291 27.751213 17.580392 0.000124 0.000044 0.000068 df H 4.084630 20.249456 8.774148 0.000142 0.000131 0.000240 df H 3.963349 21.964423 5.836151 0.000041 -0.000252 -0.000096 df H 2.411754 23.197997 8.588472 -0.000152 0.000357 -0.000135 df H 14.230364 22.385215 1.493305 -0.000264 -0.000297 -0.000550 df H 17.115100 20.927220 2.533503 0.000454 -0.000230 -0.000254 df H 15.774344 23.460118 4.325187 0.000071 0.000663 -0.000149 df H 15.918227 18.583818 23.971828 -0.000079 0.000243 0.000019 df H 13.488128 17.490215 21.888715 0.000040 -0.000020 0.000183 df H 12.666003 19.239381 24.680869 0.000320 0.000056 -0.000370 df H 12.353728 27.464028 21.985666 -0.000304 -0.000151 0.000026 df H 9.609169 29.045910 20.799300 -0.000124 -0.000160 -0.000459 df H 12.136805 30.853172 22.158425 -0.000040 0.000498 0.000909 df H 22.540884 32.757660 16.395251 0.000292 0.000099 0.000197 df H 25.132926 32.329949 18.540387 -0.000164 0.000656 0.000154 df H 22.365339 34.026908 19.540898 -0.000098 -0.000242 -0.000063 df H 21.376170 32.241032 4.390094 0.000353 0.000088 -0.000502 df H 22.787061 29.168920 4.762320 0.000322 -0.000342 -0.000296 df H 24.416078 31.940236 5.832999 -0.000054 0.000323 0.000171 df H 8.803713 29.648703 8.228155 -0.000082 0.000136 -0.000202 df H 10.765458 32.194615 7.108127 0.000117 0.000351 0.000142 df H 11.214063 30.943905 10.233494 0.000069 -0.000087 -0.000020 df H 24.729639 21.132897 1.834190 0.000250 -0.000209 -0.000172 df H 21.804285 19.522189 2.448969 -0.000517 -0.000038 -0.000259 df H 24.390279 19.209925 4.610197 0.000288 0.000168 -0.000055 df H 29.087562 30.514918 6.065695 -0.000186 0.000100 -0.000567 df H 30.687835 31.266651 8.965758 0.000334 0.000060 0.000262 df H 27.297283 31.116869 8.900885 -0.000444 0.000203 -0.000159 df H 33.275642 28.121433 17.814178 0.000103 0.000323 -0.000093 df H 32.554967 24.811156 17.618774 0.000161 -0.000073 -0.000208 df H 32.150610 26.477837 20.560085 -0.000043 -0.000345 0.000383 df H 20.168021 21.422713 24.117908 0.000053 -0.000524 0.000193 df H 20.304077 24.074035 22.020390 -0.000170 0.000159 -0.000174 df H 22.323096 23.967434 24.754293 0.000175 0.000175 0.000579 df H 32.257051 21.752514 20.875637 0.000028 0.000118 -0.000421 df H 32.587381 18.636033 22.177720 0.000133 -0.000400 0.000369 df H 29.524587 20.103337 22.011838 -0.000252 -0.000021 0.000050 df H 29.392363 8.862964 16.486985 0.000407 0.000046 -0.000381 df H 27.381745 6.739277 18.217755 -0.000025 -0.000476 -0.000126 df H 30.147508 8.051785 19.701367 0.000078 0.000019 0.000589 df H 26.931229 7.928643 5.591438 -0.000204 0.000024 0.000097 df H 29.461183 9.880313 4.441926 0.000080 0.000367 0.000178 df H 26.265558 11.038957 4.435521 0.000052 0.000064 0.000028 df H 33.240678 22.405266 8.246568 0.000009 -0.000292 0.000022 df H 34.502559 19.469859 7.077718 -0.000043 -0.000028 -0.000233 df H 33.228824 19.647923 10.224567 -0.000271 0.000101 -0.000226 df H 18.172502 12.860962 1.685012 0.000173 -0.000307 -0.000286 df H 18.190740 16.175865 2.407727 0.000336 0.000391 -0.000104 df H 16.565975 14.019471 4.449467 -0.000608 0.000006 0.000094 df H 23.736822 4.286928 6.007614 -0.000165 0.000352 0.000578 df H 23.532992 2.496122 8.883887 -0.000111 0.000480 -0.000049 df H 25.139834 5.476211 8.874470 -0.001102 -0.000580 0.000051 df H 19.043091 3.572754 20.480133 0.000156 0.000182 0.000091 df H 19.721033 1.920588 17.590469 0.000085 0.000458 -0.000128 df H 17.235957 4.224443 17.665711 0.000607 0.000433 -0.000153 df H 22.657440 15.051384 21.914812 0.000070 -0.000278 0.000181 df H 21.590858 13.422877 24.693938 -0.000114 -0.000091 -0.000508 df H 20.481387 16.563274 24.018594 -0.000319 0.000122 -0.000101 df binding energy -20.8361432Ha -566.98055eV -13075.138kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8679309Ha Electrostatic = 0.7812462Ha Exchange-correlation = 7.3384931Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3938738Ha ===================== Total DFT-D energy = -18979.0185533Ha Total Energy Binding E Time Iter Ef -18979.018553Ha -20.8361432Ha 259.4m 14 Df binding energy extrapolated to T=0K -20.8361432 Ha -566.98055 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 278 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.826034 11.158849 9.352656 2 S 7.582017 11.668081 11.379444 3 Au 8.372460 9.868458 4.637715 4 S 7.147622 10.280363 2.575422 5 Au 9.544195 12.841429 7.021984 6 Au 11.581047 14.066296 8.539272 7 Au 7.239991 13.387568 5.487438 8 Au 7.745918 8.152914 6.985478 9 Au 5.656038 9.306755 8.483643 10 Au 8.503809 5.905665 5.462303 11 Au 12.355496 11.897347 7.021605 12 Au 14.479408 10.721132 8.333056 13 Au 11.644731 14.217907 5.714262 14 Au 14.319111 10.723613 5.499392 15 Au 7.156747 11.071243 6.986641 16 S 4.240278 8.433658 10.225694 17 S 15.846200 10.357151 3.672616 18 Au 12.705860 8.965430 7.030950 19 Au 11.550078 10.397148 9.371050 20 S 12.637985 11.189766 11.391596 21 Au 10.718904 11.458167 4.660415 22 S 11.742552 12.326135 2.623820 23 Au 12.776682 6.583329 8.519944 24 S 11.166836 16.339540 4.633711 25 S 11.507379 15.613065 10.386818 26 Au 10.501411 6.987635 7.009839 27 S 14.121361 5.824994 10.377139 28 Au 12.868836 6.481701 5.676528 29 S 14.935373 5.850063 4.581777 30 S 16.416733 9.810907 9.467368 31 Au 8.408078 5.730220 8.295707 32 S 6.630967 4.484403 9.379184 33 S 7.374278 4.762849 3.662386 34 S 6.815839 14.896096 3.661697 35 Au 9.529771 8.410034 9.341018 36 S 9.689293 7.114444 11.393639 37 Au 10.927175 8.633231 4.653544 38 S 11.215296 7.350276 2.609887 39 Au 7.108703 13.492327 8.316772 40 Au 5.523740 9.296924 5.650170 41 S 3.937944 7.820746 4.555899 42 S 6.913728 15.631360 9.461445 43 Au 5.425535 6.461345 9.751222 44 Au 5.680070 6.308125 4.151679 45 Au 9.219048 15.623756 9.884458 46 Au 8.986805 15.613513 4.185645 47 Au 15.272978 7.812182 9.894198 48 Au 15.410989 8.112652 4.193939 49 Au 10.995918 5.297929 3.737258 50 S 10.866180 3.133469 4.662366 51 Au 11.037653 3.450223 6.981747 52 Au 10.537344 5.235476 10.258187 53 S 11.344996 3.245373 9.297571 54 Au 13.605931 13.214104 3.765272 55 S 15.509517 14.254979 4.703180 56 Au 15.183246 14.240986 7.027451 57 Au 13.859040 12.855682 10.263610 58 S 15.224383 14.548699 9.352151 59 Au 5.467875 11.488094 3.695033 60 S 3.648262 12.663437 4.619496 61 Au 3.768299 12.363912 6.942520 62 Au 5.542742 11.903183 10.223896 63 S 3.418100 12.246939 9.259537 64 Au 9.988461 9.978844 7.000635 65 C 3.506358 8.406697 2.865630 66 C 6.836836 3.178989 4.434261 67 C 2.611428 8.278632 9.379229 68 C 7.113306 3.981389 11.085299 69 C 2.934798 13.967657 9.678033 70 C 2.142529 11.707908 4.181426 71 C 8.119045 11.542572 1.666046 72 C 7.439699 10.062661 12.257621 73 C 6.171963 15.435881 11.133644 74 C 12.208474 17.179722 9.723443 75 C 11.938488 16.429507 2.965967 76 C 5.661982 16.132387 4.382431 77 C 12.394197 10.845368 1.751893 78 C 15.369362 16.042231 4.302661 79 C 16.947530 14.082147 9.786448 80 C 11.330834 12.090162 12.311258 81 C 16.594880 10.528594 11.153842 82 C 15.141083 4.447681 9.710623 83 C 14.628139 5.221311 2.878573 84 C 17.493196 10.763835 4.383435 85 C 9.634895 7.548486 1.699784 86 C 12.472561 2.328849 4.270036 87 C 10.105407 1.967384 9.743445 88 C 11.145086 7.806233 12.273982 89 H 3.214284 7.534126 2.265085 90 H 4.344810 8.929812 2.390438 91 H 2.651006 9.088475 2.958644 92 H 6.508997 3.330862 5.468924 93 H 7.701869 2.505113 4.410178 94 H 6.013924 2.771766 3.832477 95 H 1.986310 7.589599 9.961020 96 H 2.731672 7.907851 8.355876 97 H 2.161326 9.278534 9.369105 98 H 7.756588 3.096252 11.007717 99 H 6.193638 3.726924 11.629188 100 H 7.653552 4.782078 11.601701 101 H 2.850412 14.037265 10.770696 102 H 1.956884 14.160900 9.217454 103 H 3.672644 14.685310 9.303143 104 H 2.161493 10.715551 4.643079 105 H 2.097314 11.623072 3.088358 106 H 1.276245 12.275851 4.544824 107 H 7.530384 11.845745 0.790223 108 H 9.056921 11.074208 1.340672 109 H 8.347424 12.414560 2.288790 110 H 8.423563 9.834133 12.685345 111 H 7.137610 9.255423 11.583009 112 H 6.702560 10.181042 13.060553 113 H 6.537312 14.533338 11.634313 114 H 5.084953 15.370433 11.006516 115 H 6.422521 16.326795 11.725734 116 H 11.928122 17.334607 8.675993 117 H 13.299772 17.108272 9.811150 118 H 11.835228 18.006264 10.340598 119 H 11.311782 17.061220 2.323138 120 H 12.058393 15.435528 2.520111 121 H 12.920432 16.902045 3.086690 122 H 4.658724 15.689418 4.354152 123 H 5.696835 17.036656 3.761459 124 H 5.934226 16.374810 5.415332 125 H 13.086362 11.183048 0.970612 126 H 11.538331 10.330698 1.295939 127 H 12.906780 10.165455 2.439611 128 H 15.392475 16.147799 3.209828 129 H 16.239303 16.545599 4.744475 130 H 14.445100 16.466338 4.710145 131 H 17.608712 14.881222 9.426857 132 H 17.227347 13.129498 9.323453 133 H 17.013370 14.011468 10.879928 134 H 10.672457 11.336411 12.762647 135 H 10.744455 12.739431 11.652688 136 H 11.812874 12.683020 13.099408 137 H 17.069696 11.510935 11.046911 138 H 17.244499 9.861764 11.735944 139 H 15.623738 10.638228 11.648163 140 H 15.553769 4.690078 8.724536 141 H 14.489795 3.566272 9.640421 142 H 15.953374 4.260821 10.425514 143 H 14.251393 4.195657 2.958861 144 H 15.590187 5.228436 2.350566 145 H 13.899135 5.841564 2.347177 146 H 17.590209 11.856356 4.363896 147 H 18.257968 10.303006 3.745367 148 H 17.583937 10.397233 5.410608 149 H 9.616474 6.805728 0.891670 150 H 9.626125 8.559899 1.274114 151 H 8.766336 7.418785 2.354557 152 H 12.560985 2.268544 3.179092 153 H 12.453123 1.320891 4.701151 154 H 13.303427 2.897886 4.696167 155 H 10.077170 1.890620 10.837620 156 H 10.435921 1.016331 9.308475 157 H 9.120876 2.235479 9.348292 158 H 11.989801 7.964849 11.596819 159 H 11.425390 7.103081 13.067469 160 H 10.838283 8.764907 12.710092 ---------------------------------------------------------------------- Energy is -20.836143206 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.322 4.544 Dihedral: 7 39 9 40 -5.664 -5.496 Dihedral: 40 9 31 10 5.931 5.258 Dihedral: 10 31 23 28 -5.469 -5.341 Dihedral: 28 23 12 14 5.509 4.829 Dihedral: 14 12 6 13 -5.400 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658991 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 278 -18979.0185533 -0.0001125 0.001481 0.017965 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624586Ha -20.4421756Ha 1.45E-02 259.5m 1 Ef -18978.617894Ha -20.4354843Ha 1.13E-02 259.5m 2 Ef -18978.625510Ha -20.4430995Ha 2.49E-03 259.6m 3 Ef -18978.624815Ha -20.4424052Ha 1.21E-03 259.6m 4 Ef -18978.624704Ha -20.4422944Ha 8.12E-04 259.7m 5 Ef -18978.624670Ha -20.4422597Ha 5.60E-04 259.7m 6 Ef -18978.624671Ha -20.4422606Ha 9.09E-05 259.7m 7 Ef -18978.624691Ha -20.4422811Ha 3.81E-05 259.8m 8 Ef -18978.624695Ha -20.4422851Ha 1.85E-05 259.8m 9 Ef -18978.624696Ha -20.4422864Ha 1.05E-05 259.9m 10 Ef -18978.624697Ha -20.4422874Ha 6.11E-06 259.9m 11 Ef -18978.624698Ha -20.4422883Ha 2.52E-06 260.0m 12 Ef -18978.624699Ha -20.4422889Ha 1.07E-06 260.0m 13 Ef -18978.624699Ha -20.4422890Ha 6.38E-07 260.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16927Ha -4.606eV Energy of Lowest Unoccupied Molecular Orbital: -0.11518Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.677995 21.090016 17.674872 -0.000173 0.000263 0.000419 df S 14.327338 22.043496 21.506893 -0.000097 0.000243 -0.000444 df Au 15.822967 18.648526 8.761737 -0.000423 -0.000482 -0.000304 df S 13.510710 19.430639 4.866200 0.000195 0.000604 0.000141 df Au 18.037369 24.266463 13.268755 0.000176 0.000237 0.000418 df Au 21.885216 26.580451 16.139638 0.000036 0.002109 -0.000341 df Au 13.683909 25.298458 10.373590 -0.000918 0.003052 -0.000156 df Au 14.639816 15.407626 13.197389 0.000058 -0.000262 0.000012 df Au 10.689773 17.589538 16.031119 -0.002580 -0.001588 0.000141 df Au 16.066572 11.162921 10.321058 -0.001241 -0.002038 -0.000116 df Au 23.348498 22.482756 13.270847 0.000547 -0.000264 -0.000260 df Au 27.360375 20.253606 15.751890 -0.002763 0.000325 -0.000389 df Au 22.007221 26.869261 10.801195 0.000048 -0.002693 0.000220 df Au 27.059870 20.261021 10.396754 0.002443 -0.000304 -0.000216 df Au 13.525746 20.922008 13.200182 -0.000297 -0.000257 -0.000144 df S 8.012190 15.936599 19.318485 0.000629 0.000210 0.001032 df S 29.948901 19.577117 6.945597 0.000144 0.000520 -0.000438 df Au 24.007111 16.941621 13.287514 0.000140 0.000289 0.000814 df Au 21.825438 19.650957 17.707913 -0.000164 0.000217 0.000336 df S 23.881066 21.147909 21.530444 0.000054 0.000084 -0.000149 df Au 20.256419 21.651339 8.807528 -0.000117 -0.000290 0.000105 df S 22.191885 23.288966 4.960801 -0.000250 -0.000002 -0.000036 df Au 24.141937 12.438550 16.104507 0.001969 -0.001026 0.000384 df S 21.098794 30.875406 8.755077 -0.000322 0.000164 0.000090 df S 21.749904 29.509315 19.626771 -0.000669 -0.000613 0.000302 df Au 19.845863 13.203782 13.245634 -0.000302 -0.000326 -0.000000 df S 26.688600 11.003523 19.608201 -0.000460 -0.000461 0.000100 df Au 24.322915 12.247792 10.727158 -0.001596 0.001203 -0.000822 df S 28.222927 11.057072 8.654012 -0.000057 0.000075 -0.000695 df S 31.023409 18.536690 17.893419 0.000243 -0.000263 -0.000109 df Au 15.890228 10.828443 15.677587 0.001779 0.001220 0.000116 df S 12.534217 8.476627 17.726494 0.000054 0.000307 -0.000085 df S 13.933352 8.995438 6.923152 0.000516 0.000163 -0.000419 df S 12.877641 28.150635 6.923108 0.000174 0.000048 0.000147 df Au 18.009573 15.895262 17.653531 0.000409 0.000186 -0.000028 df S 18.313617 13.446631 21.532032 -0.000029 0.000428 -0.000158 df Au 20.647359 16.311644 8.797150 -0.000043 -0.000107 -0.000112 df S 21.191549 13.889528 4.929905 -0.000148 0.000035 -0.000051 df Au 13.435712 25.497182 15.719398 0.000652 -0.002998 -0.000237 df Au 10.442416 17.569039 10.675262 0.002410 0.001486 0.000210 df S 7.443961 14.778423 8.606724 -0.000084 -0.000410 -0.000363 df S 13.068101 29.538655 17.883251 -0.000525 0.000722 0.000529 df Au 10.255906 12.213529 18.422418 -0.000134 0.000094 -0.000264 df Au 10.732758 11.918892 7.846172 0.000034 0.000100 0.000035 df Au 17.427653 29.523265 18.681010 0.001361 -0.000036 -0.000083 df Au 16.980758 29.504253 7.911538 -0.000224 0.000171 0.000311 df Au 28.864070 14.759199 18.693743 0.000207 0.000099 0.000444 df Au 29.123297 15.329429 7.927136 -0.000263 -0.000379 0.000392 df Au 20.780575 10.010663 7.062715 -0.000038 0.000315 0.000115 df S 20.535846 5.921178 8.813876 -0.000466 0.000365 0.000021 df Au 20.857833 6.523101 13.195666 -0.000215 0.000379 0.000156 df Au 19.912151 9.891547 19.387666 -0.000064 -0.000399 -0.000311 df S 21.438562 6.129683 17.569698 0.000027 0.000195 -0.000369 df Au 25.708780 24.970715 7.113854 -0.000143 -0.000423 -0.000173 df S 29.305610 26.939253 8.886170 0.000191 0.000597 0.000045 df Au 28.692305 26.913325 13.279097 0.000006 -0.000172 0.000166 df Au 26.190986 24.292203 19.394512 -0.000250 0.000108 -0.000033 df S 28.770118 27.493700 17.673406 -0.000194 0.000135 -0.000109 df Au 10.332493 21.707954 6.981965 0.000080 0.000062 -0.000101 df S 6.894718 23.929391 8.728049 0.000089 -0.000719 0.000025 df Au 7.118840 23.365321 13.118751 0.000115 -0.000046 -0.000296 df Au 10.474632 22.494315 19.321517 0.000172 0.000108 0.000079 df S 6.459028 23.145441 17.498033 0.000216 0.000583 0.000227 df Au 18.876978 18.858830 13.230597 -0.000373 -0.000317 0.000094 df C 6.628646 15.886637 5.412428 0.000405 -0.000428 0.000772 df C 12.920921 6.004183 8.388132 -0.000309 -0.000529 0.000086 df C 4.934479 15.645535 17.712836 -0.000737 -0.000036 -0.000199 df C 13.441762 7.530385 20.949664 -0.000059 -0.000118 0.000323 df C 5.549532 26.398063 18.287070 0.000106 -0.000462 -0.000428 df C 4.049779 22.121581 7.902098 -0.000014 -0.000061 0.000346 df C 15.345584 21.823324 3.153883 -0.000081 -0.000107 0.000082 df C 14.056503 19.006590 23.159934 0.000151 -0.000804 0.000440 df C 11.667160 29.167086 21.042262 0.000342 0.000217 -0.000088 df C 23.071900 32.467586 18.362604 0.000374 0.000612 0.000017 df C 22.555754 31.044546 5.600689 -0.000412 -0.000552 0.000658 df C 10.697924 30.484434 8.292147 0.000245 -0.000444 -0.000305 df C 23.421978 20.486823 3.316680 0.000106 -0.000664 -0.000610 df C 29.041984 30.317053 8.133458 -0.000139 0.000359 0.000351 df C 32.025854 26.609041 18.492555 -0.000088 -0.000172 -0.000117 df C 21.406957 22.857069 23.258233 0.000068 -0.000010 -0.000009 df C 31.355412 19.893204 21.077745 -0.000352 -0.000244 -0.000102 df C 28.610441 8.401258 18.337857 -0.000244 0.000098 0.000195 df C 27.644080 9.873422 5.437773 0.000240 -0.000001 0.000066 df C 33.060534 20.342353 8.293805 0.000295 0.000053 -0.000046 df C 18.199920 14.261332 3.216139 -0.000049 -0.000065 0.000102 df C 23.571384 4.402912 8.070811 0.000970 -0.000192 -0.000413 df C 19.092646 3.716394 18.410933 -0.000045 0.000485 0.000123 df C 21.067509 14.752159 23.189365 0.000532 0.000414 0.000443 df H 6.073670 14.236918 4.280677 -0.000163 -0.000793 -0.000675 df H 8.215873 16.869894 4.513334 0.000534 0.000668 -0.000483 df H 5.014638 17.177326 5.589586 -0.000618 0.000127 0.000115 df H 12.308630 6.295847 10.343926 0.000083 0.000037 -0.000032 df H 14.556978 4.731874 8.343056 0.000118 0.000362 0.000024 df H 11.365055 5.231073 7.255371 -0.000332 0.000191 -0.000104 df H 3.752123 14.341795 18.808757 -0.000192 0.000087 -0.000198 df H 5.165896 14.948184 15.778537 0.000304 -0.000133 0.000112 df H 4.085070 17.536395 17.693533 0.000028 0.000097 0.000157 df H 14.661960 5.861228 20.809519 0.000184 -0.000100 -0.000031 df H 11.704144 7.044020 21.973307 -0.000471 0.000023 0.000071 df H 14.454353 9.045294 21.928789 0.000303 -0.000242 0.000017 df H 5.392952 26.533875 20.351227 -0.000069 0.000070 0.000279 df H 3.700830 26.764507 17.420252 -0.000220 0.000223 -0.000003 df H 6.942800 27.752831 17.574218 0.000061 0.000037 0.000076 df H 4.084636 20.248439 8.779722 0.000132 0.000057 0.000285 df H 3.965421 21.955395 5.836975 0.000004 -0.000254 -0.000064 df H 2.412141 23.196799 8.583807 -0.000112 0.000329 -0.000204 df H 14.233048 22.401167 1.501122 -0.000186 -0.000371 -0.000497 df H 17.117413 20.939897 2.537148 0.000276 -0.000218 -0.000183 df H 15.775089 23.463914 4.339741 -0.000032 0.000313 -0.000140 df H 15.913855 18.571359 23.967103 -0.000493 0.000352 -0.000147 df H 13.484673 17.488257 21.879956 0.000219 0.000514 0.000405 df H 12.663639 19.229847 24.676043 0.000555 0.000121 -0.000619 df H 12.358181 27.464850 21.992336 -0.000521 0.000080 0.000032 df H 9.614125 29.038382 20.800682 0.000111 -0.000225 -0.000458 df H 12.135860 30.851972 22.159810 -0.000093 0.000262 0.000770 df H 22.536010 32.754377 16.385235 0.000346 0.000001 0.000611 df H 25.134201 32.330719 18.522757 -0.000250 0.000613 0.000169 df H 22.371244 34.031812 19.526327 0.000065 -0.000539 -0.000342 df H 21.372531 32.241953 4.388810 0.000395 0.000073 -0.000454 df H 22.777719 29.165901 4.756812 0.000340 -0.000448 -0.000348 df H 24.413630 31.934081 5.828202 0.000089 0.000415 0.000174 df H 8.802754 29.644859 8.242899 -0.000155 0.000075 -0.000120 df H 10.759669 32.193529 7.120044 0.000117 0.000149 0.000214 df H 11.215024 30.939547 10.243418 -0.000051 -0.000199 -0.000178 df H 24.723705 21.125349 1.836650 -0.000040 -0.000214 0.000123 df H 21.806006 19.507411 2.462454 -0.000249 -0.000034 -0.000178 df H 24.396231 19.208780 4.617682 0.000130 0.000301 -0.000167 df H 29.083262 30.520378 6.070410 -0.000225 0.000137 0.000078 df H 30.683540 31.270485 8.966342 -0.000186 -0.000003 -0.000047 df H 27.296573 31.117109 8.903982 -0.000010 0.000040 -0.000378 df H 33.276091 28.117065 17.811838 -0.000033 0.000181 -0.000030 df H 32.551547 24.808017 17.617150 0.000143 -0.000093 -0.000279 df H 32.151055 26.476641 20.558907 -0.000063 -0.000293 0.000374 df H 20.160084 21.435325 24.111404 0.000077 -0.000529 0.000164 df H 20.303145 24.081209 22.007398 -0.000186 0.000123 -0.000217 df H 22.317930 23.978669 24.746258 0.000272 0.000058 0.000507 df H 32.253012 21.750172 20.880129 -0.000002 0.000193 -0.000263 df H 32.580532 18.634038 22.181935 0.000108 -0.000379 0.000424 df H 29.520183 20.102410 22.010734 -0.000100 0.000038 0.000052 df H 29.384638 8.863298 16.474174 0.000315 0.000022 -0.000068 df H 27.376265 6.738773 18.206317 -0.000032 -0.000264 -0.000081 df H 30.149251 8.044978 19.683402 0.000073 0.000079 0.000544 df H 26.929875 7.935941 5.584726 -0.000105 0.000143 -0.000021 df H 29.461450 9.882982 4.438770 -0.000020 0.000260 0.000097 df H 26.269610 11.046750 4.432368 0.000279 -0.000112 0.000158 df H 33.243451 22.406963 8.259034 -0.000018 -0.000317 0.000007 df H 34.507521 19.473639 7.089558 -0.000118 0.000108 -0.000118 df H 33.228706 19.648759 10.234470 -0.000292 0.000185 -0.000330 df H 18.162581 12.854656 1.693098 0.000277 -0.000155 -0.000050 df H 18.183675 16.170851 2.409527 0.000452 0.000196 0.000024 df H 16.564858 14.018787 4.460802 -0.000289 0.000022 0.000081 df H 23.736511 4.281829 6.008601 -0.000044 0.000215 0.000327 df H 23.537543 2.499563 8.889736 -0.000182 0.000351 -0.000075 df H 25.144018 5.482357 8.869811 -0.000670 -0.000275 0.000207 df H 19.038023 3.565137 20.478954 0.000026 -0.000014 0.000305 df H 19.714180 1.918764 17.587137 0.000081 0.000384 -0.000046 df H 17.230747 4.225663 17.666566 0.000242 0.000469 -0.000197 df H 22.660317 15.048870 21.906717 -0.000327 -0.000338 0.000403 df H 21.597407 13.424443 24.688320 -0.000262 0.000099 -0.000750 df H 20.491692 16.564058 24.012085 -0.000179 -0.000313 -0.000312 df binding energy -20.8362549Ha -566.98359eV -13075.208kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8940809Ha Electrostatic = 0.8052407Ha Exchange-correlation = 7.3406289Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3939659Ha ===================== Total DFT-D energy = -18979.0186650Ha Total Energy Binding E Time Iter Ef -18979.018665Ha -20.8362549Ha 260.3m 15 Df binding energy extrapolated to T=0K -20.8362549 Ha -566.98359 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 279 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.825615 11.160356 9.353139 2 S 7.581701 11.664916 11.380958 3 Au 8.373154 9.868375 4.636511 4 S 7.149560 10.282252 2.575082 5 Au 9.544964 12.841259 7.021523 6 Au 11.581158 14.065769 8.540729 7 Au 7.241213 13.387368 5.489467 8 Au 7.747057 8.153364 6.983757 9 Au 5.656784 9.307983 8.483303 10 Au 8.502064 5.907163 5.461668 11 Au 12.355493 11.897362 7.022630 12 Au 14.478487 10.717746 8.335541 13 Au 11.645720 14.218601 5.715746 14 Au 14.319467 10.721671 5.501725 15 Au 7.157517 11.071450 6.985235 16 S 4.239868 8.433285 10.222902 17 S 15.848276 10.359764 3.675451 18 Au 12.704016 8.965120 7.031450 19 Au 11.549525 10.398839 9.370624 20 S 12.637316 11.190992 11.393420 21 Au 10.719235 11.457395 4.660743 22 S 11.743440 12.323990 2.625143 23 Au 12.775363 6.582197 8.522138 24 S 11.165001 16.338561 4.632987 25 S 11.509554 15.615657 10.386040 26 Au 10.501979 6.987141 7.009288 27 S 14.122999 5.822813 10.376213 28 Au 12.871132 6.481252 5.676567 29 S 14.934930 5.851151 4.579506 30 S 16.416881 9.809194 9.468789 31 Au 8.408747 5.730165 8.296222 32 S 6.632822 4.485638 9.380457 33 S 7.373212 4.760181 3.663574 34 S 6.814554 14.896674 3.663551 35 Au 9.530255 8.411410 9.341846 36 S 9.691149 7.115651 11.394261 37 Au 10.926112 8.631750 4.655251 38 S 11.214085 7.350022 2.608793 39 Au 7.109873 13.492528 8.318347 40 Au 5.525889 9.297135 5.649105 41 S 3.939175 7.820405 4.554482 42 S 6.915341 15.631183 9.463409 43 Au 5.427192 6.463121 9.748724 44 Au 5.679531 6.307206 4.152015 45 Au 9.222317 15.623039 9.885565 46 Au 8.985830 15.612978 4.186606 47 Au 15.274208 7.810232 9.892303 48 Au 15.411385 8.111985 4.194860 49 Au 10.996606 5.297415 3.737428 50 S 10.867102 3.133353 4.664103 51 Au 11.037490 3.451876 6.982846 52 Au 10.537057 5.234381 10.259511 53 S 11.344798 3.243689 9.297484 54 Au 13.604501 13.213933 3.764489 55 S 15.507861 14.255639 4.702359 56 Au 15.183314 14.241918 7.026995 57 Au 13.859673 12.854880 10.263134 58 S 15.224491 14.549040 9.352364 59 Au 5.467720 11.487355 3.694697 60 S 3.648528 12.662888 4.618685 61 Au 3.767128 12.364396 6.942144 62 Au 5.542937 11.903479 10.224507 63 S 3.417970 12.248040 9.259561 64 Au 9.989266 9.979663 7.001330 65 C 3.507729 8.406846 2.864134 66 C 6.837457 3.177277 4.438808 67 C 2.611214 8.279261 9.373229 68 C 7.113074 3.984908 11.086085 69 C 2.936686 13.969254 9.677101 70 C 2.143051 11.706236 4.181610 71 C 8.120533 11.548406 1.668963 72 C 7.438381 10.057854 12.255709 73 C 6.173995 15.434557 11.135085 74 C 12.209123 17.181107 9.717072 75 C 11.935991 16.428066 2.963757 76 C 5.661098 16.131668 4.388015 77 C 12.394377 10.841160 1.755112 78 C 15.368356 16.043094 4.304041 79 C 16.947352 14.080898 9.785839 80 C 11.328074 12.095440 12.307727 81 C 16.592569 10.527030 11.153862 82 C 15.139993 4.445754 9.703976 83 C 14.628617 5.224790 2.877545 84 C 17.494881 10.764710 4.388892 85 C 9.630983 7.546772 1.701907 86 C 12.473439 2.329921 4.270889 87 C 10.103393 1.966631 9.742646 88 C 11.148446 7.806506 12.271283 89 H 3.214048 7.533853 2.265237 90 H 4.347653 8.927163 2.388353 91 H 2.653632 9.089850 2.957882 92 H 6.513446 3.331619 5.473770 93 H 7.703221 2.504000 4.414955 94 H 6.014128 2.768165 3.839377 95 H 1.985538 7.589351 9.953166 96 H 2.733674 7.910238 8.349642 97 H 2.161726 9.279860 9.363015 98 H 7.758775 3.101628 11.011923 99 H 6.193566 3.727535 11.627773 100 H 7.648914 4.786563 11.604215 101 H 2.853827 14.041122 10.769406 102 H 1.958395 14.163167 9.218400 103 H 3.673972 14.686166 9.299876 104 H 2.161496 10.715013 4.646029 105 H 2.098410 11.618295 3.088794 106 H 1.276450 12.275217 4.542355 107 H 7.531804 11.854187 0.794359 108 H 9.058145 11.080916 1.342601 109 H 8.347818 12.416569 2.296492 110 H 8.421249 9.827540 12.682845 111 H 7.135782 9.254387 11.578374 112 H 6.701309 10.175997 13.058000 113 H 6.539668 14.533773 11.637843 114 H 5.087576 15.366450 11.007247 115 H 6.422020 16.326161 11.726467 116 H 11.925543 17.332870 8.670693 117 H 13.300446 17.108680 9.801821 118 H 11.838353 18.008860 10.332887 119 H 11.309856 17.061707 2.322458 120 H 12.053450 15.433930 2.517196 121 H 12.919137 16.898788 3.084151 122 H 4.658217 15.687384 4.361954 123 H 5.693772 17.036082 3.767765 124 H 5.934735 16.372503 5.420583 125 H 13.083221 11.179053 0.971913 126 H 11.539241 10.322877 1.303074 127 H 12.909930 10.164849 2.443572 128 H 15.390199 16.150689 3.212323 129 H 16.237030 16.547628 4.744784 130 H 14.444725 16.466465 4.711784 131 H 17.608949 14.878910 9.425619 132 H 17.225537 13.127837 9.322594 133 H 17.013606 14.010835 10.879305 134 H 10.668257 11.343086 12.759206 135 H 10.743961 12.743227 11.645813 136 H 11.810140 12.688965 13.095156 137 H 17.067559 11.509695 11.049288 138 H 17.240875 9.860708 11.738174 139 H 15.621408 10.637737 11.647579 140 H 15.549681 4.690255 8.717758 141 H 14.486896 3.566005 9.634368 142 H 15.954296 4.257219 10.416008 143 H 14.250676 4.199519 2.955310 144 H 15.590328 5.229849 2.348896 145 H 13.901279 5.845689 2.345508 146 H 17.591677 11.857254 4.370493 147 H 18.260594 10.305006 3.751632 148 H 17.583874 10.397676 5.415849 149 H 9.611224 6.802391 0.895949 150 H 9.622387 8.557246 1.275067 151 H 8.765746 7.418423 2.360555 152 H 12.560821 2.265846 3.179615 153 H 12.455531 1.322712 4.704246 154 H 13.305642 2.901138 4.693702 155 H 10.074488 1.886589 10.836996 156 H 10.432295 1.015366 9.306712 157 H 9.118119 2.236125 9.348744 158 H 11.991323 7.963519 11.592535 159 H 11.428856 7.103909 13.064496 160 H 10.843736 8.765322 12.706648 ---------------------------------------------------------------------- Energy is -20.836254931 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.352 4.544 Dihedral: 7 39 9 40 -5.634 -5.496 Dihedral: 40 9 31 10 5.900 5.258 Dihedral: 10 31 23 28 -5.507 -5.341 Dihedral: 28 23 12 14 5.556 4.829 Dihedral: 14 12 6 13 -5.392 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952483 18.89229578658991 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 279 -18979.0186650 -0.0001117 0.001361 0.030388 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624487Ha -20.4420773Ha 1.45E-02 260.4m 1 Ef -18978.617871Ha -20.4354612Ha 1.13E-02 260.5m 2 Ef -18978.625492Ha -20.4430817Ha 2.49E-03 260.5m 3 Ef -18978.624807Ha -20.4423965Ha 1.23E-03 260.5m 4 Ef -18978.624693Ha -20.4422834Ha 8.18E-04 260.6m 5 Ef -18978.624658Ha -20.4422478Ha 5.63E-04 260.6m 6 Ef -18978.624657Ha -20.4422474Ha 9.10E-05 260.7m 7 Ef -18978.624678Ha -20.4422676Ha 3.82E-05 260.7m 8 Ef -18978.624682Ha -20.4422716Ha 1.86E-05 260.8m 9 Ef -18978.624683Ha -20.4422729Ha 1.05E-05 260.8m 10 Ef -18978.624684Ha -20.4422738Ha 6.20E-06 260.9m 11 Ef -18978.624685Ha -20.4422748Ha 2.55E-06 260.9m 12 Ef -18978.624685Ha -20.4422753Ha 1.09E-06 261.0m 13 Ef -18978.624686Ha -20.4422755Ha 6.43E-07 261.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16930Ha -4.607eV Energy of Lowest Unoccupied Molecular Orbital: -0.11518Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.676632 21.092850 17.675363 -0.000120 0.000321 0.000388 df S 14.326232 22.035051 21.510879 -0.000046 -0.000095 -0.000259 df Au 15.824848 18.649115 8.759213 -0.000397 -0.000512 -0.000405 df S 13.515554 19.435536 4.863937 0.000172 0.000349 0.000368 df Au 18.038858 24.265159 13.267596 0.000134 0.000083 0.000296 df Au 21.885182 26.579852 16.142467 0.000020 0.002112 -0.000236 df Au 13.686364 25.297305 10.378479 -0.000798 0.002792 0.000164 df Au 14.642707 15.409273 13.194351 0.000047 -0.000232 -0.000137 df Au 10.692379 17.591335 16.029514 -0.002591 -0.001610 0.000273 df Au 16.063333 11.165808 10.319906 -0.001352 -0.001951 -0.000163 df Au 23.348251 22.482880 13.273658 0.000332 -0.000235 -0.000234 df Au 27.359182 20.246867 15.758303 -0.002551 0.000280 -0.000175 df Au 22.009472 26.870417 10.803178 0.000082 -0.002634 0.000249 df Au 27.060517 20.258453 10.401204 0.002448 -0.000359 -0.000303 df Au 13.527446 20.922430 13.198253 -0.000282 -0.000170 -0.000306 df S 8.004929 15.937631 19.308186 0.000703 0.000022 0.000981 df S 29.957489 19.584396 6.954757 0.000037 0.000792 -0.000549 df Au 24.002790 16.940945 13.287487 -0.000070 0.000308 0.000722 df Au 21.823391 19.654409 17.708261 -0.000328 0.000211 0.000126 df S 23.878063 21.152607 21.534276 0.000308 0.000004 0.000021 df Au 20.258313 21.650112 8.808235 -0.000139 -0.000298 0.000042 df S 22.194861 23.282051 4.961734 0.000094 0.000100 0.000156 df Au 24.140618 12.435991 16.106568 0.002030 -0.001094 0.000480 df S 21.093269 30.871803 8.751932 -0.000680 0.000081 0.000382 df S 21.760263 29.518276 19.621903 -0.000600 -0.000510 0.000228 df Au 19.847352 13.204122 13.244385 -0.000143 -0.000169 -0.000145 df S 26.693730 10.993553 19.602995 -0.000531 -0.000246 0.000272 df Au 24.326199 12.247930 10.726618 -0.001465 0.001168 -0.000856 df S 28.223451 11.061812 8.648034 -0.000205 0.000228 -0.000936 df S 31.021275 18.531162 17.899508 0.000110 -0.000340 0.000211 df Au 15.891270 10.829200 15.679121 0.001655 0.001072 0.000234 df S 12.536389 8.481134 17.731501 0.000141 0.000233 0.000308 df S 13.931210 8.983793 6.928955 0.000461 0.000087 -0.000367 df S 12.869527 28.154057 6.930492 0.000301 -0.000021 -0.000157 df Au 18.010330 15.896623 17.655124 0.000419 0.000236 0.000066 df S 18.319285 13.448461 21.533869 0.000249 0.000542 0.000040 df Au 20.644961 16.308580 8.800156 -0.000141 -0.000097 0.000163 df S 21.187383 13.888577 4.927947 -0.000012 0.000078 -0.000211 df Au 13.437935 25.497339 15.724359 0.000578 -0.002824 -0.000113 df Au 10.446488 17.568533 10.671133 0.002464 0.001513 0.000172 df S 7.449236 14.776825 8.601398 0.000057 -0.000603 -0.000286 df S 13.075816 29.536134 17.889279 -0.000488 0.000745 0.000368 df Au 10.255834 12.218941 18.417060 -0.000050 0.000249 -0.000257 df Au 10.733568 11.913268 7.846639 -0.000071 0.000268 0.000067 df Au 17.436037 29.522590 18.683218 0.001375 -0.000117 -0.000078 df Au 16.975201 29.503267 7.914806 -0.000041 0.000178 0.000347 df Au 28.866147 14.750529 18.689486 0.000227 0.000118 0.000311 df Au 29.127972 15.331933 7.929085 -0.000387 -0.000921 0.000460 df Au 20.781052 10.009159 7.062381 -0.000039 0.000239 0.000108 df S 20.540283 5.920685 8.816873 -0.000237 0.000112 0.000158 df Au 20.857252 6.527274 13.197438 -0.000271 0.000467 0.000135 df Au 19.912050 9.890123 19.390767 -0.000180 -0.000261 -0.000201 df S 21.436326 6.125891 17.570240 0.000368 0.000157 -0.000670 df Au 25.706317 24.970393 7.111485 -0.000374 -0.000518 -0.000322 df S 29.300685 26.942934 8.883643 0.000047 0.000380 -0.000016 df Au 28.691714 26.915761 13.277353 0.000030 -0.000111 0.000073 df Au 26.192850 24.290716 19.393546 -0.000183 0.000055 -0.000071 df S 28.772734 27.492349 17.673167 -0.000192 0.000222 0.000018 df Au 10.332197 21.705878 6.980317 0.000003 0.000010 -0.000103 df S 6.893935 23.926319 8.725723 0.000243 -0.000506 -0.000060 df Au 7.117749 23.366084 13.118267 0.000077 -0.000060 -0.000185 df Au 10.474284 22.495249 19.323790 0.000166 0.000215 0.000101 df S 6.459041 23.149777 17.497931 0.000131 0.000300 0.000091 df Au 18.878303 18.861140 13.232092 -0.000199 -0.000194 0.000139 df C 6.635973 15.884608 5.404437 0.000098 -0.000123 0.000045 df C 12.923081 5.998034 8.407107 -0.000449 -0.000313 -0.000008 df C 4.932499 15.649144 17.691536 -0.000582 -0.000133 -0.000118 df C 13.439143 7.543693 20.955260 -0.000354 0.000097 -0.000108 df C 5.555970 26.406467 18.283735 -0.000102 -0.000253 -0.000112 df C 4.050449 22.112778 7.903291 -0.000048 -0.000061 0.000215 df C 15.349520 21.838142 3.159903 0.000241 0.000471 -0.000328 df C 14.052260 18.995301 23.154526 0.000222 -0.000762 0.000291 df C 11.676136 29.162749 21.049128 0.000329 0.000368 0.000077 df C 23.076303 32.471375 18.341136 0.000175 0.000527 0.000051 df C 22.546443 31.038656 5.592564 -0.000250 -0.000312 0.000127 df C 10.692237 30.484360 8.314134 0.000205 0.000036 -0.000168 df C 23.424255 20.475716 3.324893 0.000037 -0.000680 -0.000694 df C 29.034885 30.322440 8.136771 0.000156 0.000477 0.000143 df C 32.027579 26.601593 18.489226 0.000062 -0.000062 -0.000040 df C 21.400499 22.870724 23.250906 -0.000287 0.000266 0.000177 df C 31.346176 19.885854 21.082939 -0.000179 -0.000442 -0.000544 df C 28.608761 8.392334 18.315482 0.000003 -0.000295 -0.000133 df C 27.645044 9.886254 5.431019 0.000292 0.000242 0.000712 df C 33.066242 20.347155 8.312993 0.000357 -0.000111 -0.000126 df C 18.189980 14.256941 3.221337 -0.000620 -0.000004 -0.000263 df C 23.576015 4.408119 8.074966 -0.000149 0.000012 -0.000166 df C 19.084242 3.715877 18.407705 0.000284 0.000481 0.000071 df C 21.076462 14.752528 23.182396 0.000295 0.000410 0.000219 df H 6.077651 14.234113 4.278289 0.000029 -0.000458 -0.000328 df H 8.227420 16.858888 4.505610 0.000342 0.000398 -0.000299 df H 5.026450 17.178844 5.581947 -0.000385 -0.000149 0.000166 df H 12.319606 6.297627 10.364445 0.000205 0.000080 -0.000021 df H 14.559073 4.724719 8.362527 0.000205 0.000202 0.000075 df H 11.364098 5.218717 7.282547 -0.000347 0.000089 -0.000166 df H 3.746472 14.342906 18.781245 -0.000253 -0.000033 -0.000122 df H 5.170078 14.955698 15.756296 0.000274 -0.000097 0.000041 df H 4.082799 17.540811 17.671005 -0.000093 0.000363 0.000046 df H 14.669366 5.880650 20.824097 0.000188 -0.000227 0.000077 df H 11.701534 7.047273 21.972993 -0.000260 0.000037 -0.000031 df H 14.438170 9.064592 21.939207 0.000297 -0.000239 0.000051 df H 5.402640 26.547314 20.346599 -0.000099 0.000124 -0.000122 df H 3.707036 26.773682 17.419998 0.000091 0.000188 0.000168 df H 6.948966 27.758036 17.564829 -0.000025 0.000043 0.000074 df H 4.083665 20.242685 8.788399 0.000031 -0.000059 0.000337 df H 3.967544 21.938255 5.839034 -0.000027 -0.000266 0.000020 df H 2.412171 23.190477 8.578907 -0.000036 0.000298 -0.000244 df H 14.238572 22.419905 1.508638 -0.000004 -0.000465 -0.000289 df H 17.122051 20.958222 2.544023 -0.000054 -0.000120 -0.000028 df H 15.774128 23.472032 4.354616 -0.000122 -0.000057 -0.000234 df H 15.908604 18.555080 23.961280 -0.000485 0.000365 -0.000151 df H 13.479357 17.482569 21.868958 0.000266 0.000658 0.000382 df H 12.658670 19.216350 24.670643 0.000497 0.000195 -0.000557 df H 12.372589 27.465321 22.003595 -0.000590 0.000113 0.000115 df H 9.624098 29.025909 20.807021 0.000242 -0.000256 -0.000459 df H 12.138136 30.850740 22.163412 -0.000160 0.000037 0.000631 df H 22.533952 32.749585 16.364088 0.000303 -0.000005 0.000563 df H 25.139604 32.334352 18.495679 -0.000061 0.000537 0.000215 df H 22.379526 34.040956 19.500308 0.000056 -0.000468 -0.000338 df H 21.363435 32.240037 4.385307 0.000434 -0.000029 -0.000345 df H 22.760098 29.159133 4.748460 0.000330 -0.000483 -0.000333 df H 24.407410 31.921640 5.818293 0.000047 0.000373 0.000196 df H 8.798218 29.641873 8.269331 -0.000155 0.000012 -0.000057 df H 10.748860 32.195305 7.145448 0.000126 -0.000024 0.000222 df H 11.214514 30.932946 10.265206 -0.000151 -0.000285 -0.000230 df H 24.719556 21.112631 1.839461 -0.000233 -0.000193 0.000261 df H 21.810182 19.487242 2.478914 -0.000039 -0.000095 -0.000142 df H 24.404330 19.204803 4.628129 0.000008 0.000297 -0.000205 df H 29.073484 30.531330 6.075772 -0.000241 0.000188 0.000631 df H 30.673907 31.278677 8.968696 -0.000574 0.000024 -0.000255 df H 27.290109 31.120100 8.909906 0.000211 0.000036 -0.000464 df H 33.279548 28.107026 17.808347 -0.000202 -0.000007 0.000054 df H 32.549191 24.800040 17.612511 0.000145 -0.000068 -0.000308 df H 32.153689 26.468676 20.555054 -0.000091 -0.000256 0.000232 df H 20.150279 21.452869 24.103661 0.000242 -0.000350 0.000039 df H 20.301949 24.092100 21.993981 -0.000105 -0.000025 -0.000095 df H 22.310460 23.993402 24.737434 0.000215 -0.000160 0.000280 df H 32.240586 21.745053 20.891403 -0.000067 0.000208 -0.000106 df H 32.570408 18.628569 22.189509 -0.000014 -0.000264 0.000371 df H 29.509669 20.092792 22.014402 -0.000106 0.000118 0.000101 df H 29.374585 8.861718 16.451452 0.000195 -0.000006 0.000264 df H 27.371113 6.733386 18.183753 0.000038 -0.000030 -0.000042 df H 30.152517 8.030483 19.653013 -0.000030 0.000138 0.000421 df H 26.923933 7.950116 5.571348 -0.000097 -0.000038 -0.000109 df H 29.463247 9.888843 4.431609 0.000160 0.000146 -0.000146 df H 26.276323 11.066269 4.424384 0.000199 0.000047 0.000048 df H 33.249110 22.412295 8.281312 0.000007 -0.000173 -0.000010 df H 34.517552 19.480841 7.112211 -0.000050 0.000166 -0.000089 df H 33.228882 19.651699 10.253839 -0.000273 0.000165 -0.000214 df H 18.149588 12.847310 1.702701 0.000353 0.000078 0.000261 df H 18.172574 16.164152 2.412238 0.000538 -0.000124 0.000181 df H 16.561649 14.016271 4.473351 0.000073 0.000037 -0.000012 df H 23.740380 4.278358 6.011476 0.000128 0.000082 -0.000178 df H 23.548703 2.505881 8.898940 -0.000178 0.000045 -0.000043 df H 25.152547 5.493039 8.865658 0.000064 0.000137 0.000421 df H 19.028881 3.557919 20.475608 -0.000086 -0.000146 0.000381 df H 19.700081 1.917767 17.580850 0.000008 0.000360 0.000056 df H 17.221125 4.230000 17.666955 -0.000115 0.000458 -0.000211 df H 22.666472 15.046393 21.895853 -0.000418 -0.000311 0.000418 df H 21.608214 13.426406 24.682307 -0.000309 0.000076 -0.000702 df H 20.506204 16.566139 24.004414 -0.000089 -0.000427 -0.000357 df binding energy -20.8363675Ha -566.98665eV -13075.279kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.9378070Ha Electrostatic = 0.8482481Ha Exchange-correlation = 7.3413611Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3940920Ha ===================== Total DFT-D energy = -18979.0187776Ha Total Energy Binding E Time Iter Ef -18979.018778Ha -20.8363675Ha 261.2m 15 Df binding energy extrapolated to T=0K -20.8363675 Ha -566.98665 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 280 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.824894 11.161855 9.353399 2 S 7.581116 11.660447 11.383067 3 Au 8.374149 9.868687 4.635176 4 S 7.152123 10.284843 2.573885 5 Au 9.545752 12.840569 7.020910 6 Au 11.581140 14.065452 8.542226 7 Au 7.242512 13.386757 5.492055 8 Au 7.748587 8.154236 6.982150 9 Au 5.658163 9.308934 8.482454 10 Au 8.500350 5.908691 5.461059 11 Au 12.355363 11.897427 7.024117 12 Au 14.477856 10.714181 8.338935 13 Au 11.646911 14.219212 5.716795 14 Au 14.319809 10.720312 5.504080 15 Au 7.158416 11.071673 6.984215 16 S 4.236026 8.433831 10.217452 17 S 15.852820 10.363616 3.680299 18 Au 12.701729 8.964762 7.031436 19 Au 11.548441 10.400665 9.370808 20 S 12.635727 11.193477 11.395448 21 Au 10.720237 11.456746 4.661117 22 S 11.745015 12.320331 2.625636 23 Au 12.774665 6.580843 8.523229 24 S 11.162077 16.336655 4.631323 25 S 11.515035 15.620399 10.383464 26 Au 10.502766 6.987320 7.008627 27 S 14.125713 5.817538 10.373458 28 Au 12.872870 6.481326 5.676282 29 S 14.935207 5.853659 4.576343 30 S 16.415752 9.806269 9.472012 31 Au 8.409298 5.730566 8.297033 32 S 6.633971 4.488023 9.383106 33 S 7.372079 4.754019 3.666645 34 S 6.810260 14.898485 3.667458 35 Au 9.530656 8.412130 9.342689 36 S 9.694148 7.116619 11.395233 37 Au 10.924843 8.630129 4.656842 38 S 11.211880 7.349518 2.607757 39 Au 7.111049 13.492611 8.320972 40 Au 5.528044 9.296867 5.646920 41 S 3.941966 7.819559 4.551664 42 S 6.919424 15.629849 9.466599 43 Au 5.427154 6.465985 9.745889 44 Au 5.679959 6.304230 4.152263 45 Au 9.226753 15.622682 9.886733 46 Au 8.982889 15.612456 4.188335 47 Au 15.275307 7.805644 9.890050 48 Au 15.413859 8.113309 4.195891 49 Au 10.996859 5.296619 3.737251 50 S 10.869450 3.133092 4.665688 51 Au 11.037183 3.454085 6.983783 52 Au 10.537003 5.233628 10.261152 53 S 11.343615 3.241682 9.297770 54 Au 13.603197 13.213763 3.763236 55 S 15.505255 14.257586 4.701022 56 Au 15.183001 14.243208 7.026072 57 Au 13.860659 12.854093 10.262623 58 S 15.225875 14.548325 9.352237 59 Au 5.467563 11.486256 3.693825 60 S 3.648113 12.661263 4.617454 61 Au 3.766550 12.364799 6.941888 62 Au 5.542752 11.903973 10.225709 63 S 3.417977 12.250335 9.259507 64 Au 9.989968 9.980886 7.002122 65 C 3.511605 8.405773 2.859905 66 C 6.838600 3.174023 4.448850 67 C 2.610166 8.281170 9.361958 68 C 7.111688 3.991950 11.089046 69 C 2.940093 13.973701 9.675336 70 C 2.143405 11.701578 4.182241 71 C 8.122616 11.556247 1.672148 72 C 7.436136 10.051881 12.252847 73 C 6.178745 15.432262 11.138719 74 C 12.211454 17.183112 9.705711 75 C 11.931064 16.424949 2.959458 76 C 5.658088 16.131628 4.399650 77 C 12.395582 10.835282 1.759458 78 C 15.364600 16.045944 4.305794 79 C 16.948265 14.076957 9.784077 80 C 11.324656 12.102666 12.303850 81 C 16.587682 10.523141 11.156611 82 C 15.139104 4.441032 9.692136 83 C 14.629127 5.231581 2.873972 84 C 17.497902 10.767251 4.399046 85 C 9.625723 7.544448 1.704658 86 C 12.475890 2.332676 4.273088 87 C 10.098946 1.966357 9.740938 88 C 11.153183 7.806702 12.267596 89 H 3.216154 7.532368 2.263973 90 H 4.353763 8.921339 2.384266 91 H 2.659883 9.090653 2.953839 92 H 6.519255 3.332561 5.484628 93 H 7.704330 2.500214 4.425259 94 H 6.013622 2.761626 3.853758 95 H 1.982548 7.589939 9.938607 96 H 2.735888 7.914215 8.337873 97 H 2.160524 9.282197 9.351093 98 H 7.762694 3.111906 11.019637 99 H 6.192185 3.729256 11.627607 100 H 7.640351 4.796776 11.609728 101 H 2.858954 14.048234 10.766957 102 H 1.961679 14.168022 9.218266 103 H 3.677234 14.688920 9.294907 104 H 2.160983 10.711968 4.650620 105 H 2.099534 11.609225 3.089884 106 H 1.276466 12.271872 4.539762 107 H 7.534728 11.864103 0.798337 108 H 9.060599 11.090613 1.346239 109 H 8.347309 12.420864 2.304363 110 H 8.418470 9.818925 12.679764 111 H 7.132969 9.251377 11.572554 112 H 6.698680 10.168854 13.055142 113 H 6.547292 14.534022 11.643801 114 H 5.092853 15.359850 11.010601 115 H 6.423225 16.325508 11.728373 116 H 11.924454 17.330334 8.659503 117 H 13.303306 17.110602 9.787492 118 H 11.842735 18.013698 10.319119 119 H 11.305043 17.060693 2.320605 120 H 12.044125 15.430349 2.512777 121 H 12.915845 16.892205 3.078908 122 H 4.655816 15.685804 4.375942 123 H 5.688052 17.037021 3.781208 124 H 5.934465 16.369010 5.432113 125 H 13.081026 11.172323 0.973401 126 H 11.541452 10.312204 1.311785 127 H 12.914215 10.162744 2.449101 128 H 15.385025 16.156484 3.215160 129 H 16.231933 16.551963 4.746030 130 H 14.441304 16.468048 4.714919 131 H 17.610778 14.873598 9.423772 132 H 17.224290 13.123616 9.320139 133 H 17.015000 14.006620 10.877266 134 H 10.663068 11.352369 12.755108 135 H 10.743329 12.748990 11.638713 136 H 11.806187 12.696761 13.090486 137 H 17.060983 11.506986 11.055254 138 H 17.235518 9.857814 11.742183 139 H 15.615844 10.632648 11.649520 140 H 15.544361 4.689419 8.705733 141 H 14.484169 3.563154 9.622428 142 H 15.956025 4.249549 10.399927 143 H 14.247532 4.207020 2.948230 144 H 15.591279 5.232950 2.345106 145 H 13.904831 5.856018 2.341283 146 H 17.594671 11.860076 4.382282 147 H 18.265902 10.308817 3.763620 148 H 17.583967 10.399231 5.426098 149 H 9.604348 6.798504 0.901031 150 H 9.616512 8.553701 1.276501 151 H 8.764047 7.417091 2.367195 152 H 12.562868 2.264009 3.181136 153 H 12.461437 1.326055 4.709116 154 H 13.310155 2.906791 4.691504 155 H 10.069650 1.882770 10.835225 156 H 10.424834 1.014838 9.303385 157 H 9.113027 2.238419 9.348950 158 H 11.994580 7.962208 11.586786 159 H 11.434575 7.104948 13.061314 160 H 10.851416 8.766423 12.702589 ---------------------------------------------------------------------- Energy is -20.836367514 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.381 4.544 Dihedral: 7 39 9 40 -5.617 -5.496 Dihedral: 40 9 31 10 5.877 5.258 Dihedral: 10 31 23 28 -5.517 -5.341 Dihedral: 28 23 12 14 5.587 4.829 Dihedral: 14 12 6 13 -5.377 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658991 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 280 -18979.0187776 -0.0001126 0.001375 0.033368 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624374Ha -20.4419638Ha 1.45E-02 261.3m 1 Ef -18978.617813Ha -20.4354029Ha 1.13E-02 261.4m 2 Ef -18978.625431Ha -20.4430213Ha 2.49E-03 261.4m 3 Ef -18978.624746Ha -20.4423359Ha 1.23E-03 261.5m 4 Ef -18978.624632Ha -20.4422220Ha 8.15E-04 261.5m 5 Ef -18978.624597Ha -20.4421869Ha 5.61E-04 261.6m 6 Ef -18978.624597Ha -20.4421867Ha 9.08E-05 261.6m 7 Ef -18978.624617Ha -20.4422070Ha 3.82E-05 261.7m 8 Ef -18978.624621Ha -20.4422109Ha 1.85E-05 261.7m 9 Ef -18978.624622Ha -20.4422122Ha 1.05E-05 261.8m 10 Ef -18978.624623Ha -20.4422132Ha 6.05E-06 261.8m 11 Ef -18978.624624Ha -20.4422142Ha 2.53E-06 261.9m 12 Ef -18978.624625Ha -20.4422147Ha 1.07E-06 261.9m 13 Ef -18978.624625Ha -20.4422149Ha 6.33E-07 262.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16933Ha -4.608eV Energy of Lowest Unoccupied Molecular Orbital: -0.11519Ha -3.135eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.675223 21.095127 17.675836 -0.000063 0.000354 0.000310 df S 14.324009 22.025732 21.515028 -0.000008 -0.000468 0.000020 df Au 15.827947 18.650507 8.755709 -0.000288 -0.000520 -0.000535 df S 13.520258 19.441508 4.861031 0.000139 0.000171 0.000502 df Au 18.039854 24.263765 13.265370 0.000041 -0.000094 0.000136 df Au 21.885074 26.579688 16.145282 0.000028 0.002170 -0.000068 df Au 13.688396 25.296461 10.383942 -0.000679 0.002598 0.000434 df Au 14.646275 15.412347 13.191837 0.000068 -0.000207 -0.000224 df Au 10.696429 17.594624 16.027595 -0.002515 -0.001581 0.000346 df Au 16.059335 11.169621 10.319177 -0.001498 -0.001877 -0.000225 df Au 23.347001 22.482974 13.277005 0.000107 -0.000184 -0.000202 df Au 27.356688 20.240117 15.765315 -0.002318 0.000228 0.000053 df Au 22.012062 26.871318 10.805293 0.000113 -0.002560 0.000299 df Au 27.060348 20.255927 10.406379 0.002483 -0.000433 -0.000437 df Au 13.529962 20.922892 13.196505 -0.000259 -0.000099 -0.000398 df S 7.996980 15.939061 19.295747 0.000456 -0.000135 0.000801 df S 29.965783 19.590928 6.966319 -0.000077 0.000856 -0.000522 df Au 23.998224 16.939315 13.287070 -0.000298 0.000232 0.000588 df Au 21.821625 19.658163 17.709620 -0.000456 0.000248 -0.000013 df S 23.874442 21.158226 21.538359 0.000444 -0.000001 0.000239 df Au 20.261156 21.648001 8.808546 -0.000174 -0.000332 -0.000024 df S 22.198006 23.274721 4.962044 0.000326 0.000056 0.000181 df Au 24.138511 12.432243 16.108200 0.002053 -0.001157 0.000498 df S 21.088327 30.867252 8.748242 -0.000906 -0.000013 0.000523 df S 21.772126 29.527354 19.615457 -0.000236 -0.000327 0.000085 df Au 19.849006 13.205749 13.243466 0.000100 0.000002 -0.000285 df S 26.700390 10.984194 19.596556 -0.000524 -0.000032 0.000417 df Au 24.327504 12.248106 10.726745 -0.001515 0.001222 -0.000748 df S 28.224149 11.066465 8.643117 -0.000215 0.000283 -0.000916 df S 31.018340 18.527030 17.905051 -0.000017 -0.000376 0.000471 df Au 15.893219 10.832556 15.680977 0.001570 0.001009 0.000293 df S 12.540189 8.486198 17.736220 0.000225 0.000109 0.000689 df S 13.928494 8.972028 6.936129 0.000309 -0.000051 -0.000240 df S 12.860811 28.156530 6.939251 0.000369 -0.000138 -0.000412 df Au 18.011190 15.897789 17.657569 0.000424 0.000272 0.000152 df S 18.325259 13.448556 21.535966 0.000499 0.000547 0.000201 df Au 20.642107 16.304184 8.802819 -0.000251 -0.000144 0.000414 df S 21.182872 13.886484 4.926019 0.000049 0.000088 -0.000367 df Au 13.440586 25.497341 15.730022 0.000506 -0.002587 0.000052 df Au 10.449974 17.568493 10.666706 0.002412 0.001485 0.000089 df S 7.454984 14.776636 8.596263 0.000178 -0.000650 -0.000211 df S 13.084859 29.532645 17.895250 -0.000196 0.000743 0.000165 df Au 10.256430 12.224459 18.411596 0.000056 0.000362 -0.000221 df Au 10.734155 11.907053 7.847059 -0.000078 0.000331 0.000057 df Au 17.443312 29.521721 18.685193 0.000991 -0.000182 -0.000151 df Au 16.969571 29.501625 7.917900 0.000120 0.000187 0.000371 df Au 28.868934 14.741700 18.683880 0.000204 0.000025 0.000194 df Au 29.133125 15.335625 7.930954 -0.000452 -0.001114 0.000418 df Au 20.780631 10.006782 7.061258 -0.000085 0.000164 0.000075 df S 20.546067 5.920226 8.819951 0.000100 -0.000120 0.000246 df Au 20.856856 6.531709 13.199166 -0.000340 0.000575 0.000021 df Au 19.912872 9.888030 19.394635 -0.000247 -0.000086 -0.000073 df S 21.432801 6.121294 17.571722 0.000571 0.000110 -0.000792 df Au 25.705229 24.970168 7.109615 -0.000407 -0.000549 -0.000375 df S 29.295667 26.947396 8.881333 -0.000182 0.000258 -0.000097 df Au 28.691555 26.919117 13.275645 0.000053 -0.000025 -0.000045 df Au 26.194589 24.289658 19.393051 -0.000140 0.000002 -0.000094 df S 28.776188 27.490379 17.673051 -0.000049 0.000222 0.000177 df Au 10.332202 21.704523 6.978079 -0.000015 -0.000053 -0.000140 df S 6.892368 23.922962 8.722733 0.000305 -0.000343 -0.000159 df Au 7.115511 23.367968 13.117413 0.000016 -0.000063 -0.000009 df Au 10.472932 22.495012 19.325791 0.000103 0.000292 0.000111 df S 6.459253 23.155104 17.497035 0.000100 0.000099 -0.000061 df Au 18.879956 18.863914 13.233990 -0.000058 -0.000046 0.000210 df C 6.643231 15.882997 5.396924 -0.000169 0.000195 -0.000721 df C 12.925822 5.992713 8.427532 -0.000503 0.000025 -0.000117 df C 4.931982 15.652920 17.668917 -0.000162 -0.000143 0.000034 df C 13.437093 7.557243 20.960883 -0.000354 0.000252 -0.000467 df C 5.562590 26.415378 18.280541 -0.000249 0.000030 0.000196 df C 4.050938 22.103747 7.903557 -0.000094 -0.000021 0.000023 df C 15.354081 21.853488 3.167297 0.000407 0.000807 -0.000568 df C 14.047813 18.983660 23.148424 0.000264 -0.000262 -0.000102 df C 11.684919 29.157629 21.055724 0.000259 0.000368 0.000222 df C 23.080038 32.474277 18.317455 -0.000102 0.000027 0.000142 df C 22.536552 31.032689 5.584601 -0.000028 -0.000147 -0.000358 df C 10.687105 30.483361 8.338151 0.000089 0.000333 -0.000041 df C 23.426400 20.464410 3.334326 -0.000169 -0.000457 -0.000476 df C 29.027951 30.327808 8.139954 0.000326 0.000326 -0.000003 df C 32.029395 26.594238 18.486096 0.000136 0.000051 0.000100 df C 21.393652 22.884571 23.242168 -0.000448 0.000466 0.000270 df C 31.336378 19.879186 21.088464 -0.000050 -0.000517 -0.000796 df C 28.606958 8.384213 18.291266 0.000251 -0.000530 -0.000368 df C 27.645938 9.899028 5.423374 0.000161 0.000451 0.000938 df C 33.071186 20.351806 8.333912 0.000214 -0.000223 -0.000176 df C 18.180319 14.252685 3.227913 -0.000877 0.000015 -0.000388 df C 23.581458 4.413124 8.079046 -0.001090 0.000268 0.000054 df C 19.075409 3.713988 18.404638 0.000433 0.000386 0.000088 df C 21.085348 14.752625 23.174856 -0.000135 0.000213 -0.000195 df H 6.079065 14.232149 4.277496 0.000233 -0.000042 0.000060 df H 8.238564 16.846528 4.497037 0.000008 0.000073 -0.000054 df H 5.039950 17.182251 5.575298 -0.000043 -0.000501 0.000209 df H 12.331403 6.299089 10.386402 0.000318 0.000082 -0.000080 df H 14.560918 4.717698 8.382462 0.000201 0.000058 0.000112 df H 11.363479 5.207187 7.312007 -0.000296 0.000011 -0.000174 df H 3.742354 14.343696 18.751658 -0.000291 -0.000115 -0.000083 df H 5.173780 14.964273 15.732422 0.000178 -0.000040 0.000050 df H 4.081051 17.544568 17.648305 -0.000160 0.000494 -0.000045 df H 14.677578 5.901572 20.838494 0.000046 -0.000162 0.000175 df H 11.698509 7.049390 21.970581 -0.000107 0.000052 -0.000132 df H 14.420230 9.083952 21.951083 0.000208 -0.000338 0.000023 df H 5.413251 26.560213 20.342360 -0.000078 0.000143 -0.000460 df H 3.713405 26.782809 17.419154 0.000331 0.000118 0.000247 df H 6.955572 27.763201 17.555844 -0.000135 -0.000034 0.000095 df H 4.082626 20.236775 8.796111 -0.000074 -0.000143 0.000388 df H 3.969979 21.920855 5.840260 -0.000013 -0.000294 0.000118 df H 2.412377 23.183582 8.574188 0.000085 0.000255 -0.000224 df H 14.245248 22.441064 1.517329 0.000104 -0.000507 -0.000176 df H 17.127573 20.976900 2.551809 -0.000250 -0.000070 0.000094 df H 15.774986 23.480797 4.371143 -0.000163 -0.000262 -0.000266 df H 15.904060 18.537706 23.954933 -0.000176 0.000274 -0.000019 df H 13.473428 17.474360 21.858378 0.000215 0.000504 0.000214 df H 12.653595 19.201553 24.665869 0.000262 0.000267 -0.000309 df H 12.387874 27.466269 22.016111 -0.000620 0.000122 0.000224 df H 9.633892 29.012335 20.812695 0.000325 -0.000242 -0.000443 df H 12.139249 30.850218 22.165340 -0.000206 -0.000099 0.000500 df H 22.531340 32.744774 16.340283 0.000231 0.000056 0.000329 df H 25.144685 32.337685 18.466295 0.000219 0.000427 0.000284 df H 22.387085 34.050109 19.472315 -0.000044 -0.000171 -0.000179 df H 21.353866 32.239358 4.383315 0.000458 -0.000152 -0.000210 df H 22.740291 29.153206 4.739209 0.000299 -0.000354 -0.000229 df H 24.400915 31.907551 5.808484 -0.000108 0.000267 0.000225 df H 8.794452 29.638457 8.297483 -0.000029 -0.000008 -0.000009 df H 10.738896 32.196225 7.172704 0.000148 -0.000155 0.000196 df H 11.214325 30.926086 10.289162 -0.000250 -0.000321 -0.000205 df H 24.714114 21.098130 1.840713 -0.000270 -0.000136 0.000193 df H 21.813694 19.465520 2.498238 0.000061 -0.000205 -0.000180 df H 24.414051 19.200857 4.639301 -0.000044 0.000181 -0.000173 df H 29.064363 30.542427 6.080229 -0.000261 0.000242 0.000901 df H 30.664937 31.286847 8.972307 -0.000717 0.000162 -0.000300 df H 27.283503 31.123260 8.915827 0.000325 0.000063 -0.000477 df H 33.283450 28.096231 17.803444 -0.000350 -0.000167 0.000094 df H 32.546367 24.791481 17.609558 0.000113 0.000005 -0.000297 df H 32.156170 26.461789 20.551208 -0.000157 -0.000244 -0.000001 df H 20.139828 21.471195 24.094928 0.000405 -0.000128 -0.000103 df H 20.299502 24.102789 21.979707 -0.000032 -0.000193 0.000104 df H 22.301431 24.009259 24.726852 0.000092 -0.000415 -0.000026 df H 32.227111 21.740469 20.901759 -0.000162 0.000175 -0.000017 df H 32.560494 18.622839 22.195359 -0.000139 -0.000199 0.000263 df H 29.498970 20.083013 22.018887 -0.000064 0.000193 0.000122 df H 29.363831 8.859846 16.426429 0.000079 -0.000071 0.000593 df H 27.365015 6.729283 18.159464 0.000091 0.000190 -0.000019 df H 30.156052 8.015291 19.619645 -0.000153 0.000179 0.000252 df H 26.917035 7.965096 5.558454 -0.000051 -0.000106 -0.000160 df H 29.465804 9.893306 4.425306 0.000355 0.000015 -0.000342 df H 26.283790 11.085952 4.415752 0.000190 0.000090 0.000014 df H 33.254758 22.417508 8.304415 0.000056 0.000007 -0.000022 df H 34.526849 19.486936 7.136689 0.000097 0.000153 -0.000121 df H 33.229433 19.655063 10.275112 -0.000215 0.000130 -0.000091 df H 18.134245 12.839896 1.713343 0.000382 0.000250 0.000450 df H 18.161356 16.157494 2.414996 0.000572 -0.000336 0.000256 df H 16.558069 14.015373 4.487285 0.000323 0.000046 -0.000070 df H 23.743486 4.274656 6.014661 0.000251 0.000005 -0.000533 df H 23.560690 2.512585 8.909020 -0.000171 -0.000213 0.000014 df H 25.161607 5.503308 8.860098 0.000598 0.000410 0.000525 df H 19.019733 3.550996 20.471946 -0.000164 -0.000168 0.000281 df H 19.685925 1.916014 17.574172 -0.000093 0.000402 0.000126 df H 17.211947 4.232700 17.667397 -0.000210 0.000386 -0.000146 df H 22.673264 15.043971 21.884254 -0.000314 -0.000222 0.000303 df H 21.619988 13.429271 24.677370 -0.000285 -0.000073 -0.000466 df H 20.520605 16.569162 23.995699 -0.000053 -0.000270 -0.000276 df binding energy -20.8364738Ha -566.98954eV -13075.346kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.9872202Ha Electrostatic = 0.8961423Ha Exchange-correlation = 7.3429408Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3942589Ha ===================== Total DFT-D energy = -18979.0188838Ha Total Energy Binding E Time Iter Ef -18979.018884Ha -20.8364738Ha 262.2m 15 Df binding energy extrapolated to T=0K -20.8364738 Ha -566.98954 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 281 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.824148 11.163060 9.353649 2 S 7.579939 11.655515 11.385262 3 Au 8.375789 9.869423 4.633322 4 S 7.154613 10.288003 2.572347 5 Au 9.546280 12.839831 7.019732 6 Au 11.581082 14.065365 8.543715 7 Au 7.243587 13.386310 5.494945 8 Au 7.750475 8.155863 6.980819 9 Au 5.660306 9.310674 8.481438 10 Au 8.498234 5.910709 5.460673 11 Au 12.354701 11.897477 7.025888 12 Au 14.476536 10.710608 8.342646 13 Au 11.648282 14.219689 5.717915 14 Au 14.319719 10.718975 5.506819 15 Au 7.159747 11.071918 6.983290 16 S 4.231819 8.434588 10.210870 17 S 15.857210 10.367073 3.686417 18 Au 12.699313 8.963899 7.031214 19 Au 11.547507 10.402652 9.371527 20 S 12.633811 11.196451 11.397608 21 Au 10.721742 11.455629 4.661282 22 S 11.746679 12.316452 2.625801 23 Au 12.773550 6.578860 8.524092 24 S 11.159462 16.334246 4.629370 25 S 11.521313 15.625203 10.380053 26 Au 10.503642 6.988182 7.008141 27 S 14.129238 5.812585 10.370051 28 Au 12.873561 6.481419 5.676349 29 S 14.935577 5.856121 4.573741 30 S 16.414198 9.804082 9.474945 31 Au 8.410329 5.732342 8.298016 32 S 6.635982 4.490703 9.385603 33 S 7.370642 4.747793 3.670442 34 S 6.805648 14.899794 3.672094 35 Au 9.531111 8.412748 9.343983 36 S 9.697309 7.116670 11.396342 37 Au 10.923333 8.627803 4.658251 38 S 11.209493 7.348411 2.606737 39 Au 7.112452 13.492612 8.323969 40 Au 5.529888 9.296846 5.644577 41 S 3.945008 7.819459 4.548947 42 S 6.924209 15.628003 9.469758 43 Au 5.427469 6.468905 9.742997 44 Au 5.680270 6.300941 4.152485 45 Au 9.230603 15.622222 9.887778 46 Au 8.979910 15.611588 4.189972 47 Au 15.276782 7.800972 9.887084 48 Au 15.416586 8.115263 4.196880 49 Au 10.996637 5.295361 3.736657 50 S 10.872510 3.132849 4.667317 51 Au 11.036973 3.456431 6.984698 52 Au 10.537438 5.232520 10.263199 53 S 11.341750 3.239249 9.298555 54 Au 13.602621 13.213644 3.762246 55 S 15.502599 14.259948 4.699799 56 Au 15.182917 14.244983 7.025169 57 Au 13.861580 12.853533 10.262360 58 S 15.227703 14.547282 9.352176 59 Au 5.467566 11.485539 3.692640 60 S 3.647284 12.659487 4.615872 61 Au 3.765366 12.365796 6.941436 62 Au 5.542037 11.903848 10.226768 63 S 3.418090 12.253153 9.259032 64 Au 9.990842 9.982354 7.003126 65 C 3.515446 8.404920 2.855929 66 C 6.840050 3.171207 4.459658 67 C 2.609893 8.283169 9.349988 68 C 7.110603 3.999121 11.092022 69 C 2.943596 13.978416 9.673646 70 C 2.143664 11.696799 4.182382 71 C 8.125030 11.564368 1.676061 72 C 7.433782 10.045720 12.249618 73 C 6.183393 15.429553 11.142209 74 C 12.213430 17.184647 9.693180 75 C 11.925830 16.421792 2.955244 76 C 5.655373 16.131100 4.412359 77 C 12.396717 10.829300 1.764449 78 C 15.360930 16.048785 4.307478 79 C 16.949226 14.073065 9.782421 80 C 11.321033 12.109994 12.299226 81 C 16.582497 10.519612 11.159535 82 C 15.138150 4.436734 9.679321 83 C 14.629600 5.238340 2.869926 84 C 17.500518 10.769712 4.410116 85 C 9.620610 7.542196 1.708138 86 C 12.478770 2.335325 4.275247 87 C 10.094272 1.965358 9.739315 88 C 11.157886 7.806753 12.263605 89 H 3.216903 7.531329 2.263553 90 H 4.359660 8.914799 2.379730 91 H 2.667027 9.092456 2.950320 92 H 6.525497 3.333334 5.496247 93 H 7.705306 2.496498 4.435808 94 H 6.013294 2.755525 3.869347 95 H 1.980369 7.590357 9.922950 96 H 2.737846 7.918752 8.325239 97 H 2.159599 9.284186 9.339081 98 H 7.767040 3.122977 11.027256 99 H 6.190584 3.730376 11.626331 100 H 7.630857 4.807021 11.616013 101 H 2.864569 14.055059 10.764713 102 H 1.965049 14.172852 9.217819 103 H 3.680730 14.691653 9.290153 104 H 2.160433 10.708840 4.654702 105 H 2.100822 11.600017 3.090532 106 H 1.276575 12.268223 4.537265 107 H 7.538261 11.875300 0.802936 108 H 9.063521 11.100497 1.350359 109 H 8.347763 12.425503 2.313109 110 H 8.416066 9.809732 12.676404 111 H 7.129831 9.247033 11.566956 112 H 6.695994 10.161024 13.052616 113 H 6.555381 14.534524 11.650424 114 H 5.098036 15.352667 11.013604 115 H 6.423814 16.325232 11.729393 116 H 11.923072 17.327788 8.646906 117 H 13.305994 17.112366 9.771942 118 H 11.846735 18.018542 10.304305 119 H 11.299979 17.060334 2.319550 120 H 12.033644 15.427212 2.507881 121 H 12.912408 16.884749 3.073717 122 H 4.653824 15.683996 4.390839 123 H 5.682779 17.037508 3.795631 124 H 5.934365 16.365380 5.444790 125 H 13.078146 11.164650 0.974063 126 H 11.543310 10.300710 1.322011 127 H 12.919360 10.160656 2.455012 128 H 15.380198 16.162357 3.217519 129 H 16.227186 16.556286 4.747940 130 H 14.437808 16.469720 4.718052 131 H 17.612843 14.867885 9.421177 132 H 17.222796 13.119087 9.318577 133 H 17.016312 14.002976 10.875231 134 H 10.657538 11.362067 12.750487 135 H 10.742034 12.754647 11.631160 136 H 11.801409 12.705153 13.084887 137 H 17.053853 11.504561 11.060734 138 H 17.230271 9.854782 11.745278 139 H 15.610183 10.627473 11.651893 140 H 15.538670 4.688429 8.692492 141 H 14.480942 3.560983 9.609574 142 H 15.957896 4.241509 10.382269 143 H 14.243881 4.214947 2.941407 144 H 15.592632 5.235312 2.341771 145 H 13.908783 5.866433 2.336716 146 H 17.597660 11.862834 4.394507 147 H 18.270821 10.312042 3.776573 148 H 17.584259 10.401011 5.437355 149 H 9.596229 6.794580 0.906662 150 H 9.610576 8.550178 1.277961 151 H 8.762153 7.416616 2.374569 152 H 12.564512 2.262050 3.182822 153 H 12.467780 1.329603 4.714450 154 H 13.314949 2.912225 4.688562 155 H 10.064809 1.879106 10.833287 156 H 10.417343 1.013911 9.299851 157 H 9.108170 2.239848 9.349184 158 H 11.998174 7.960926 11.580649 159 H 11.440805 7.106464 13.058702 160 H 10.859037 8.768023 12.697977 ---------------------------------------------------------------------- Energy is -20.836473750 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.397 4.544 Dihedral: 7 39 9 40 -5.607 -5.496 Dihedral: 40 9 31 10 5.853 5.258 Dihedral: 10 31 23 28 -5.498 -5.341 Dihedral: 28 23 12 14 5.597 4.829 Dihedral: 14 12 6 13 -5.358 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658991 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 281 -18979.0188838 -0.0001062 0.001114 0.042575 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624130Ha -20.4417197Ha 1.45E-02 262.3m 1 Ef -18978.617709Ha -20.4352988Ha 1.13E-02 262.3m 2 Ef -18978.625337Ha -20.4429272Ha 2.49E-03 262.4m 3 Ef -18978.624655Ha -20.4422449Ha 1.23E-03 262.4m 4 Ef -18978.624539Ha -20.4421292Ha 8.19E-04 262.5m 5 Ef -18978.624503Ha -20.4420925Ha 5.58E-04 262.5m 6 Ef -18978.624502Ha -20.4420918Ha 9.09E-05 262.6m 7 Ef -18978.624522Ha -20.4421118Ha 3.83E-05 262.6m 8 Ef -18978.624526Ha -20.4421157Ha 1.85E-05 262.7m 9 Ef -18978.624527Ha -20.4421170Ha 1.05E-05 262.7m 10 Ef -18978.624528Ha -20.4421180Ha 6.02E-06 262.8m 11 Ef -18978.624529Ha -20.4421189Ha 2.53E-06 262.8m 12 Ef -18978.624530Ha -20.4421195Ha 1.06E-06 262.9m 13 Ef -18978.624530Ha -20.4421196Ha 6.29E-07 262.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16936Ha -4.608eV Energy of Lowest Unoccupied Molecular Orbital: -0.11523Ha -3.135eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.673303 21.097044 17.675570 -0.000005 0.000385 0.000144 df S 14.319787 22.014024 21.519535 0.000011 -0.000737 0.000368 df Au 15.831082 18.653228 8.752732 -0.000109 -0.000514 -0.000620 df S 13.526124 19.450978 4.856765 0.000106 0.000053 0.000463 df Au 18.040610 24.262579 13.262266 -0.000108 -0.000270 -0.000072 df Au 21.884911 26.580640 16.148080 0.000043 0.002236 0.000164 df Au 13.690321 25.295698 10.390006 -0.000533 0.002393 0.000673 df Au 14.649366 15.415456 13.189750 0.000094 -0.000217 -0.000254 df Au 10.701285 17.598972 16.025066 -0.002332 -0.001496 0.000348 df Au 16.055274 11.174004 10.318538 -0.001645 -0.001771 -0.000251 df Au 23.346117 22.483182 13.281352 -0.000118 -0.000112 -0.000169 df Au 27.354201 20.232060 15.772834 -0.002065 0.000172 0.000251 df Au 22.015584 26.871318 10.806931 0.000160 -0.002495 0.000369 df Au 27.060592 20.252398 10.412588 0.002524 -0.000544 -0.000581 df Au 13.531687 20.923815 13.195403 -0.000265 -0.000039 -0.000418 df S 7.984229 15.939894 19.278216 -0.000004 -0.000249 0.000535 df S 29.978648 19.598221 6.981750 -0.000245 0.000674 -0.000460 df Au 23.994190 16.936516 13.286073 -0.000495 0.000086 0.000412 df Au 21.820281 19.661323 17.710953 -0.000506 0.000308 -0.000129 df S 23.867979 21.166177 21.542486 0.000466 0.000044 0.000517 df Au 20.264124 21.645719 8.810357 -0.000256 -0.000350 -0.000049 df S 22.202927 23.264526 4.963215 0.000407 -0.000066 0.000070 df Au 24.136749 12.426629 16.109249 0.002032 -0.001203 0.000428 df S 21.084204 30.860561 8.741914 -0.000864 -0.000085 0.000459 df S 21.787988 29.541610 19.605037 0.000365 -0.000099 -0.000081 df Au 19.851188 13.207361 13.243563 0.000410 0.000153 -0.000408 df S 26.711184 10.970364 19.586439 -0.000421 0.000156 0.000546 df Au 24.327289 12.248059 10.727565 -0.001723 0.001341 -0.000484 df S 28.225036 11.072605 8.638072 -0.000081 0.000234 -0.000565 df S 31.014876 18.522116 17.911663 -0.000126 -0.000415 0.000554 df Au 15.896081 10.837185 15.682741 0.001530 0.001016 0.000262 df S 12.544988 8.492034 17.740869 0.000266 -0.000022 0.000887 df S 13.924067 8.955362 6.946701 0.000077 -0.000193 -0.000146 df S 12.847449 28.162208 6.952861 0.000311 -0.000214 -0.000632 df Au 18.010598 15.898412 17.660513 0.000369 0.000322 0.000171 df S 18.333794 13.447034 21.539163 0.000602 0.000375 0.000323 df Au 20.637944 16.298450 8.805647 -0.000346 -0.000242 0.000649 df S 21.175072 13.883959 4.923577 0.000056 0.000068 -0.000516 df Au 13.444580 25.497381 15.737112 0.000446 -0.002289 0.000227 df Au 10.452616 17.568915 10.661630 0.002254 0.001399 -0.000019 df S 7.462341 14.777076 8.590417 0.000253 -0.000523 -0.000128 df S 13.095990 29.527450 17.903134 0.000247 0.000699 -0.000055 df Au 10.254304 12.229562 18.403315 0.000163 0.000459 -0.000165 df Au 10.734984 11.897311 7.849359 0.000035 0.000269 0.000014 df Au 17.451933 29.523809 18.686250 0.000331 -0.000227 -0.000284 df Au 16.961154 29.501497 7.922163 0.000190 0.000177 0.000361 df Au 28.873650 14.729102 18.675937 0.000116 -0.000187 0.000090 df Au 29.141856 15.342238 7.933747 -0.000454 -0.000922 0.000267 df Au 20.779021 10.004366 7.059660 -0.000166 0.000119 0.000036 df S 20.554302 5.919960 8.822664 0.000327 -0.000241 0.000314 df Au 20.856537 6.535835 13.200762 -0.000419 0.000697 -0.000165 df Au 19.916048 9.885713 19.398899 -0.000249 0.000148 0.000070 df S 21.426981 6.114863 17.574035 0.000730 0.000119 -0.000759 df Au 25.706808 24.968621 7.109510 -0.000243 -0.000511 -0.000316 df S 29.291195 26.953685 8.879440 -0.000445 0.000044 -0.000115 df Au 28.692270 26.923660 13.273714 0.000071 0.000090 -0.000195 df Au 26.195337 24.289100 19.391925 -0.000134 -0.000045 -0.000108 df S 28.781488 27.486981 17.672612 0.000151 0.000186 0.000303 df Au 10.333385 21.705228 6.975746 0.000047 -0.000121 -0.000213 df S 6.889024 23.918503 8.720033 0.000295 -0.000166 -0.000186 df Au 7.111698 23.370110 13.116631 -0.000054 -0.000059 0.000198 df Au 10.470025 22.491992 19.327238 0.000027 0.000289 0.000122 df S 6.458605 23.162534 17.495813 0.000087 -0.000102 -0.000268 df Au 18.881444 18.866256 13.236618 0.000063 0.000105 0.000305 df C 6.654592 15.879803 5.388030 -0.000337 0.000383 -0.001284 df C 12.928268 5.984404 8.455456 -0.000307 0.000308 -0.000285 df C 4.929152 15.657466 17.639175 0.000330 -0.000000 0.000274 df C 13.435488 7.575194 20.969074 -0.000349 0.000233 -0.000669 df C 5.571794 26.427943 18.275682 -0.000301 0.000331 0.000420 df C 4.051436 22.090919 7.904072 -0.000137 -0.000071 -0.000164 df C 15.360511 21.872527 3.176564 0.000462 0.000862 -0.000694 df C 14.042024 18.968451 23.140691 0.000276 0.000471 -0.000508 df C 11.696185 29.149850 21.064536 0.000070 0.000327 0.000286 df C 23.086228 32.480889 18.286360 -0.000290 -0.000599 0.000304 df C 22.524420 31.024309 5.574234 0.000241 0.000045 -0.000679 df C 10.678353 30.483548 8.370245 -0.000047 0.000455 0.000093 df C 23.430835 20.449706 3.346863 -0.000385 -0.000129 -0.000092 df C 29.016368 30.335175 8.143770 0.000350 -0.000006 -0.000131 df C 32.032570 26.583199 18.481126 0.000153 0.000080 0.000186 df C 21.384551 22.901308 23.231450 -0.000416 0.000455 0.000240 df C 31.322523 19.870763 21.097364 0.000170 -0.000380 -0.000679 df C 28.606634 8.372675 18.259772 0.000400 -0.000559 -0.000320 df C 27.646259 9.916026 5.412186 0.000148 0.000463 0.000761 df C 33.079289 20.358267 8.361629 0.000017 -0.000205 -0.000240 df C 18.167447 14.248417 3.235531 -0.000781 0.000028 -0.000319 df C 23.591563 4.418987 8.084166 -0.001482 0.000389 0.000266 df C 19.062430 3.711124 18.400987 0.000413 0.000209 0.000144 df C 21.097761 14.753587 23.166725 -0.000590 -0.000079 -0.000575 df H 6.081659 14.228755 4.276056 0.000388 0.000328 0.000370 df H 8.254958 16.829907 4.485703 -0.000283 -0.000184 0.000128 df H 5.059230 17.186921 5.565190 0.000219 -0.000785 0.000240 df H 12.345999 6.298480 10.416907 0.000368 0.000070 -0.000043 df H 14.560953 4.706620 8.407309 0.000048 -0.000009 0.000125 df H 11.359997 5.193071 7.352239 -0.000274 -0.000070 -0.000196 df H 3.734829 14.344622 18.712865 -0.000331 -0.000174 -0.000039 df H 5.175485 14.975896 15.700645 0.000053 0.000039 0.000054 df H 4.077471 17.548619 17.619893 -0.000117 0.000424 -0.000124 df H 14.690295 5.929898 20.856995 -0.000072 -0.000167 0.000234 df H 11.695569 7.051998 21.967957 0.000032 0.000061 -0.000254 df H 14.397119 9.111767 21.965670 0.000159 -0.000225 0.000073 df H 5.426814 26.577869 20.337018 -0.000046 0.000168 -0.000580 df H 3.722341 26.796437 17.415790 0.000405 0.000046 0.000216 df H 6.966456 27.769940 17.544370 -0.000199 -0.000100 0.000095 df H 4.083255 20.227692 8.804585 -0.000183 -0.000117 0.000406 df H 3.972581 21.899026 5.841761 0.000008 -0.000340 0.000186 df H 2.411843 23.171486 8.570192 0.000210 0.000215 -0.000160 df H 14.253882 22.468493 1.528498 0.000164 -0.000510 -0.000094 df H 17.135026 20.999806 2.560317 -0.000386 -0.000015 0.000206 df H 15.779170 23.493161 4.389991 -0.000148 -0.000298 -0.000271 df H 15.898604 18.515735 23.946696 0.000284 0.000114 0.000171 df H 13.465869 17.461894 21.845952 0.000095 0.000131 -0.000048 df H 12.647061 19.181985 24.659831 -0.000033 0.000328 -0.000021 df H 12.409405 27.466724 22.032600 -0.000552 0.000019 0.000421 df H 9.646271 28.993599 20.821134 0.000366 -0.000165 -0.000418 df H 12.140399 30.849146 22.167579 -0.000244 -0.000172 0.000367 df H 22.531798 32.741438 16.308196 0.000132 0.000141 -0.000056 df H 25.151935 32.344425 18.430555 0.000430 0.000261 0.000376 df H 22.396545 34.064480 19.435270 -0.000194 0.000251 0.000069 df H 21.342225 32.238238 4.380546 0.000433 -0.000245 -0.000089 df H 22.715349 29.145141 4.726535 0.000265 -0.000219 -0.000088 df H 24.393000 31.888659 5.795416 -0.000360 0.000121 0.000288 df H 8.787347 29.636060 8.332657 0.000160 -0.000022 0.000022 df H 10.725245 32.199226 7.208965 0.000200 -0.000236 0.000102 df H 11.210080 30.919627 10.321721 -0.000360 -0.000303 -0.000107 df H 24.707879 21.079480 1.841610 -0.000222 -0.000050 0.000027 df H 21.818695 19.438012 2.524568 0.000060 -0.000334 -0.000264 df H 24.429650 19.195242 4.652797 -0.000043 -0.000019 -0.000117 df H 29.050726 30.556060 6.084492 -0.000269 0.000315 0.000853 df H 30.650828 31.299179 8.977838 -0.000553 0.000440 -0.000174 df H 27.270451 31.125504 8.923124 0.000234 0.000168 -0.000389 df H 33.289767 28.080726 17.795587 -0.000444 -0.000259 0.000090 df H 32.542747 24.778850 17.604909 0.000052 0.000154 -0.000238 df H 32.161205 26.450957 20.545571 -0.000214 -0.000261 -0.000193 df H 20.126930 21.493507 24.086053 0.000511 0.000085 -0.000247 df H 20.293182 24.115582 21.963573 -0.000048 -0.000286 0.000315 df H 22.290106 24.030583 24.712784 0.000006 -0.000585 -0.000292 df H 32.207224 21.734566 20.915539 -0.000296 -0.000042 0.000030 df H 32.547844 18.616061 22.202933 -0.000345 -0.000054 0.000036 df H 29.483314 20.067407 22.025380 0.000009 0.000237 0.000101 df H 29.353659 8.855226 16.393155 0.000057 -0.000110 0.000681 df H 27.359186 6.722180 18.126834 0.000059 0.000289 -0.000018 df H 30.162120 7.993464 19.577071 -0.000208 0.000168 0.000105 df H 26.904748 7.986225 5.541793 -0.000006 -0.000158 -0.000161 df H 29.469332 9.898271 4.419105 0.000521 -0.000125 -0.000428 df H 26.293777 11.114112 4.403522 0.000019 0.000241 -0.000102 df H 33.264079 22.424410 8.333701 0.000132 0.000171 -0.000020 df H 34.539949 19.493930 7.169211 0.000252 0.000098 -0.000183 df H 33.232324 19.660663 10.303649 -0.000111 0.000069 0.000097 df H 18.112422 12.830917 1.725687 0.000364 0.000300 0.000463 df H 18.146695 16.150317 2.416377 0.000547 -0.000411 0.000252 df H 16.550411 14.017332 4.502730 0.000376 0.000053 -0.000050 df H 23.750524 4.272199 6.019412 0.000298 -0.000020 -0.000726 df H 23.576873 2.521174 8.920962 -0.000176 -0.000297 0.000040 df H 25.172827 5.515353 8.856049 0.000811 0.000492 0.000503 df H 19.006279 3.544940 20.467629 -0.000206 -0.000090 0.000139 df H 19.667013 1.913047 17.566606 -0.000189 0.000393 0.000123 df H 17.199786 4.235804 17.666426 -0.000173 0.000282 -0.000051 df H 22.683827 15.042113 21.871333 -0.000030 -0.000073 0.000081 df H 21.636119 13.434888 24.673598 -0.000225 -0.000261 -0.000134 df H 20.538101 16.574194 23.984635 -0.000048 0.000026 -0.000141 df binding energy -20.8365869Ha -566.99262eV -13075.417kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.0466525Ha Electrostatic = 0.9550260Ha Exchange-correlation = 7.3435845Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3944673Ha ===================== Total DFT-D energy = -18979.0189970Ha Total Energy Binding E Time Iter Ef -18979.018997Ha -20.8365869Ha 263.1m 15 Df binding energy extrapolated to T=0K -20.8365869 Ha -566.99262 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 282 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.823132 11.164075 9.353509 2 S 7.577705 11.649320 11.387648 3 Au 8.377448 9.870863 4.631746 4 S 7.157717 10.293014 2.570090 5 Au 9.546680 12.839204 7.018089 6 Au 11.580996 14.065869 8.545196 7 Au 7.244606 13.385907 5.498154 8 Au 7.752110 8.157508 6.979715 9 Au 5.662876 9.312975 8.480100 10 Au 8.496085 5.913028 5.460335 11 Au 12.354233 11.897587 7.028189 12 Au 14.475220 10.706345 8.346624 13 Au 11.650145 14.219689 5.718782 14 Au 14.319849 10.717107 5.510104 15 Au 7.160660 11.072406 6.982706 16 S 4.225072 8.435028 10.201593 17 S 15.864017 10.370932 3.694583 18 Au 12.697179 8.962418 7.030687 19 Au 11.546795 10.404324 9.372233 20 S 12.630391 11.200659 11.399793 21 Au 10.723313 11.454421 4.662240 22 S 11.749283 12.311057 2.626420 23 Au 12.772618 6.575889 8.524647 24 S 11.157280 16.330706 4.626021 25 S 11.529707 15.632747 10.374539 26 Au 10.504796 6.989035 7.008192 27 S 14.134950 5.805267 10.364697 28 Au 12.873447 6.481394 5.676783 29 S 14.936046 5.859370 4.571071 30 S 16.412366 9.801482 9.478444 31 Au 8.411844 5.734791 8.298949 32 S 6.638522 4.493791 9.388063 33 S 7.368299 4.738974 3.676036 34 S 6.798577 14.902799 3.679296 35 Au 9.530798 8.413077 9.345541 36 S 9.701826 7.115864 11.398034 37 Au 10.921130 8.624768 4.659748 38 S 11.205366 7.347075 2.605445 39 Au 7.114565 13.492633 8.327721 40 Au 5.531286 9.297069 5.641892 41 S 3.948901 7.819692 4.545853 42 S 6.930100 15.625254 9.473930 43 Au 5.426344 6.471605 9.738615 44 Au 5.680709 6.295786 4.153702 45 Au 9.235165 15.623327 9.888338 46 Au 8.975456 15.611520 4.192228 47 Au 15.279277 7.794305 9.882880 48 Au 15.421206 8.118763 4.198358 49 Au 10.995784 5.294082 3.735811 50 S 10.876868 3.132708 4.668753 51 Au 11.036804 3.458615 6.985543 52 Au 10.539119 5.231294 10.265455 53 S 11.338670 3.235846 9.299779 54 Au 13.603457 13.212825 3.762191 55 S 15.500233 14.263276 4.698797 56 Au 15.183295 14.247387 7.024147 57 Au 13.861975 12.853238 10.261765 58 S 15.230508 14.545484 9.351944 59 Au 5.468192 11.485912 3.691406 60 S 3.645515 12.657127 4.614443 61 Au 3.763349 12.366930 6.941022 62 Au 5.540499 11.902249 10.227534 63 S 3.417747 12.257085 9.258386 64 Au 9.991630 9.983593 7.004516 65 C 3.521459 8.403230 2.851222 66 C 6.841345 3.166810 4.474435 67 C 2.608395 8.285574 9.334250 68 C 7.109754 4.008620 11.096356 69 C 2.948467 13.985065 9.671075 70 C 2.143928 11.690011 4.182655 71 C 8.128433 11.574443 1.680965 72 C 7.430719 10.037672 12.245526 73 C 6.189354 15.425437 11.146873 74 C 12.216706 17.188146 9.676725 75 C 11.919410 16.417357 2.949758 76 C 5.650741 16.131199 4.429343 77 C 12.399064 10.821519 1.771084 78 C 15.354800 16.052683 4.309497 79 C 16.950906 14.067223 9.779791 80 C 11.316217 12.118850 12.293554 81 C 16.575165 10.515155 11.164244 82 C 15.137979 4.430629 9.662655 83 C 14.629770 5.247335 2.864006 84 C 17.504806 10.773131 4.424784 85 C 9.613799 7.539938 1.712169 86 C 12.484118 2.338427 4.277957 87 C 10.087404 1.963842 9.737383 88 C 11.164454 7.807262 12.259303 89 H 3.218275 7.529533 2.262791 90 H 4.368336 8.906003 2.373732 91 H 2.677229 9.094927 2.944972 92 H 6.533222 3.333012 5.512390 93 H 7.705324 2.490636 4.448956 94 H 6.011452 2.748055 3.890638 95 H 1.976387 7.590847 9.902421 96 H 2.738749 7.924903 8.308424 97 H 2.157705 9.286329 9.324046 98 H 7.773769 3.137967 11.037047 99 H 6.189029 3.731757 11.624942 100 H 7.618627 4.821739 11.623732 101 H 2.871746 14.064403 10.761886 102 H 1.969778 14.180064 9.216039 103 H 3.686490 14.695219 9.284081 104 H 2.160765 10.704034 4.659186 105 H 2.102199 11.588466 3.091327 106 H 1.276292 12.261822 4.535150 107 H 7.542829 11.889815 0.808846 108 H 9.067465 11.112619 1.354861 109 H 8.349977 12.432045 2.323083 110 H 8.413179 9.798105 12.672046 111 H 7.125831 9.240436 11.560380 112 H 6.692537 10.150669 13.049421 113 H 6.566774 14.534764 11.659150 114 H 5.104587 15.342752 11.018069 115 H 6.424422 16.324665 11.730578 116 H 11.923314 17.326023 8.629926 117 H 13.309831 17.115933 9.753030 118 H 11.851741 18.026147 10.284702 119 H 11.293819 17.059741 2.318085 120 H 12.020445 15.422945 2.501175 121 H 12.908220 16.874752 3.066802 122 H 4.650064 15.682727 4.409452 123 H 5.675555 17.039097 3.814820 124 H 5.932119 16.361962 5.462019 125 H 13.074846 11.154780 0.974538 126 H 11.545956 10.286153 1.335944 127 H 12.927614 10.157685 2.462154 128 H 15.372982 16.169571 3.219774 129 H 16.219720 16.562812 4.750867 130 H 14.430901 16.470907 4.721914 131 H 17.616186 14.859680 9.417019 132 H 17.220880 13.112403 9.316116 133 H 17.018977 13.997244 10.872248 134 H 10.650713 11.373874 12.745790 135 H 10.738689 12.761417 11.622622 136 H 11.795416 12.716437 13.077442 137 H 17.043329 11.501437 11.068026 138 H 17.223577 9.851195 11.749286 139 H 15.601898 10.619215 11.655329 140 H 15.533287 4.685984 8.674884 141 H 14.477858 3.557225 9.592307 142 H 15.961107 4.229959 10.359740 143 H 14.237380 4.226128 2.932591 144 H 15.594499 5.237939 2.338490 145 H 13.914068 5.881335 2.330244 146 H 17.602593 11.866487 4.410005 147 H 18.277754 10.315743 3.793783 148 H 17.585789 10.403975 5.452456 149 H 9.584681 6.789829 0.913194 150 H 9.602817 8.546380 1.278691 151 H 8.758100 7.417653 2.382742 152 H 12.568236 2.260750 3.185336 153 H 12.476344 1.334148 4.720770 154 H 13.320887 2.918599 4.686419 155 H 10.057690 1.875902 10.831003 156 H 10.407335 1.012341 9.295847 157 H 9.101735 2.241491 9.348670 158 H 12.003764 7.959943 11.573811 159 H 11.449341 7.109437 13.056706 160 H 10.868295 8.770686 12.692122 ---------------------------------------------------------------------- Energy is -20.836586927 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.386 4.544 Dihedral: 7 39 9 40 -5.595 -5.496 Dihedral: 40 9 31 10 5.835 5.258 Dihedral: 10 31 23 28 -5.454 -5.341 Dihedral: 28 23 12 14 5.581 4.829 Dihedral: 14 12 6 13 -5.327 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952483 18.89229578658992 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 282 -18979.0189970 -0.0001132 0.001482 0.043596 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623921Ha -20.4415113Ha 1.45E-02 263.2m 1 Ef -18978.617577Ha -20.4351667Ha 1.13E-02 263.3m 2 Ef -18978.625205Ha -20.4427951Ha 2.49E-03 263.3m 3 Ef -18978.624523Ha -20.4421133Ha 1.24E-03 263.4m 4 Ef -18978.624408Ha -20.4419976Ha 8.22E-04 263.4m 5 Ef -18978.624370Ha -20.4419604Ha 5.56E-04 263.5m 6 Ef -18978.624370Ha -20.4419597Ha 9.08E-05 263.5m 7 Ef -18978.624390Ha -20.4419799Ha 3.82E-05 263.6m 8 Ef -18978.624394Ha -20.4419837Ha 1.84E-05 263.6m 9 Ef -18978.624395Ha -20.4419850Ha 1.05E-05 263.7m 10 Ef -18978.624396Ha -20.4419861Ha 5.61E-06 263.7m 11 Ef -18978.624397Ha -20.4419870Ha 2.46E-06 263.8m 12 Ef -18978.624398Ha -20.4419876Ha 1.02E-06 263.8m 13 Ef -18978.624398Ha -20.4419877Ha 6.09E-07 263.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16938Ha -4.609eV Energy of Lowest Unoccupied Molecular Orbital: -0.11525Ha -3.136eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.671017 21.097385 17.674851 0.000032 0.000374 -0.000066 df S 14.314215 22.002771 21.523490 0.000006 -0.000748 0.000650 df Au 15.834588 18.657678 8.751078 0.000136 -0.000450 -0.000616 df S 13.532036 19.461056 4.852388 0.000111 0.000039 0.000219 df Au 18.040996 24.261679 13.258443 -0.000280 -0.000405 -0.000301 df Au 21.884613 26.582361 16.150542 0.000069 0.002354 0.000463 df Au 13.691963 25.294750 10.394897 -0.000397 0.002266 0.000792 df Au 14.651322 15.418699 13.188471 0.000107 -0.000258 -0.000236 df Au 10.706428 17.605156 16.022530 -0.002080 -0.001351 0.000270 df Au 16.051709 11.179185 10.318403 -0.001776 -0.001647 -0.000238 df Au 23.344839 22.483265 13.285506 -0.000300 -0.000074 -0.000153 df Au 27.350940 20.224978 15.779722 -0.001865 0.000110 0.000377 df Au 22.018802 26.870004 10.807438 0.000197 -0.002465 0.000423 df Au 27.060374 20.247804 10.419657 0.002543 -0.000698 -0.000648 df Au 13.533236 20.924928 13.194643 -0.000290 -0.000016 -0.000369 df S 7.971573 15.940792 19.259674 -0.000514 -0.000266 0.000233 df S 29.991150 19.603851 6.998300 -0.000416 0.000273 -0.000338 df Au 23.991745 16.932754 13.284590 -0.000605 -0.000063 0.000203 df Au 21.819975 19.664077 17.711445 -0.000459 0.000405 -0.000207 df S 23.860536 21.174398 21.545308 0.000336 0.000151 0.000792 df Au 20.267484 21.643418 8.812387 -0.000353 -0.000357 -0.000058 df S 22.208618 23.254158 4.965038 0.000315 -0.000235 -0.000085 df Au 24.134567 12.420080 16.110446 0.001984 -0.001254 0.000316 df S 21.081860 30.853114 8.734823 -0.000535 -0.000127 0.000124 df S 21.803491 29.556117 19.593580 0.001006 0.000021 -0.000250 df Au 19.853276 13.208526 13.244963 0.000687 0.000223 -0.000473 df S 26.723967 10.957290 19.574926 -0.000217 0.000247 0.000576 df Au 24.325569 12.247299 10.729800 -0.002015 0.001506 -0.000121 df S 28.224988 11.078043 8.634564 0.000122 0.000056 0.000008 df S 31.011541 18.519085 17.916546 -0.000181 -0.000440 0.000480 df Au 15.899758 10.843350 15.684436 0.001565 0.001120 0.000135 df S 12.550560 8.498153 17.744215 0.000258 -0.000116 0.000881 df S 13.918987 8.939708 6.958593 -0.000190 -0.000269 -0.000066 df S 12.833440 28.167840 6.967733 0.000172 -0.000290 -0.000715 df Au 18.009436 15.899044 17.663474 0.000278 0.000390 0.000140 df S 18.342203 13.444187 21.542209 0.000458 0.000069 0.000326 df Au 20.633650 16.292408 8.808333 -0.000421 -0.000355 0.000828 df S 21.166584 13.881182 4.921854 -0.000014 0.000029 -0.000599 df Au 13.449614 25.497164 15.743856 0.000423 -0.001969 0.000395 df Au 10.453720 17.569723 10.657322 0.002021 0.001258 -0.000120 df S 7.469036 14.778906 8.585308 0.000259 -0.000228 -0.000169 df S 13.106632 29.520953 17.910596 0.000711 0.000599 -0.000191 df Au 10.251904 12.233787 18.395091 0.000279 0.000473 -0.000087 df Au 10.735214 11.887648 7.852386 0.000234 0.000109 -0.000064 df Au 17.459614 29.526648 18.687159 -0.000408 -0.000255 -0.000420 df Au 16.952735 29.501006 7.925960 0.000150 0.000130 0.000313 df Au 28.879214 14.717336 18.666341 -0.000020 -0.000468 0.000020 df Au 29.150814 15.349525 7.936746 -0.000386 -0.000360 0.000022 df Au 20.777282 10.001588 7.058043 -0.000238 0.000080 -0.000003 df S 20.563355 5.919417 8.824809 0.000415 -0.000224 0.000340 df Au 20.857172 6.538027 13.202361 -0.000480 0.000799 -0.000364 df Au 19.920834 9.883014 19.403310 -0.000143 0.000360 0.000197 df S 21.419636 6.107603 17.577272 0.000657 0.000111 -0.000537 df Au 25.710274 24.967740 7.110841 0.000061 -0.000368 -0.000150 df S 29.287877 26.961113 8.878186 -0.000744 -0.000054 -0.000145 df Au 28.694531 26.929452 13.272186 0.000096 0.000222 -0.000330 df Au 26.195255 24.289587 19.390563 -0.000159 -0.000079 -0.000118 df S 28.787731 27.483545 17.672204 0.000421 0.000074 0.000387 df Au 10.334961 21.707442 6.973677 0.000146 -0.000168 -0.000284 df S 6.884017 23.914496 8.716819 0.000173 -0.000064 -0.000155 df Au 7.105616 23.373707 13.114767 -0.000146 -0.000036 0.000357 df Au 10.466227 22.486749 19.327162 -0.000045 0.000200 0.000120 df S 6.457475 23.171082 17.493619 0.000068 -0.000063 -0.000400 df Au 18.883282 18.867828 13.239048 0.000169 0.000235 0.000382 df C 6.665825 15.876713 5.381214 -0.000299 0.000357 -0.001265 df C 12.930536 5.976809 8.484691 -0.000099 0.000465 -0.000366 df C 4.926347 15.661503 17.609194 0.000676 0.000174 0.000482 df C 13.434574 7.592538 20.977263 0.000004 0.000118 -0.000607 df C 5.580977 26.440058 18.270946 -0.000198 0.000425 0.000461 df C 4.051461 22.078201 7.903362 -0.000156 -0.000093 -0.000303 df C 15.367955 21.889865 3.186515 0.000283 0.000529 -0.000525 df C 14.036433 18.952867 23.134285 0.000245 0.000997 -0.000721 df C 11.706661 29.141481 21.072256 -0.000069 0.000133 0.000205 df C 23.092008 32.488391 18.254118 -0.000339 -0.001017 0.000408 df C 22.512137 31.016439 5.564688 0.000356 0.000099 -0.000701 df C 10.670081 30.483460 8.403417 -0.000177 0.000269 0.000126 df C 23.436009 20.435060 3.359167 -0.000542 0.000179 0.000333 df C 29.005008 30.342803 8.147128 0.000235 -0.000414 -0.000100 df C 32.036215 26.572277 18.476547 0.000037 0.000071 0.000281 df C 21.375214 22.915921 23.220464 -0.000107 0.000217 0.000034 df C 31.308268 19.863312 21.106126 0.000195 -0.000162 -0.000360 df C 28.606833 8.362631 18.227439 0.000334 -0.000282 -0.000044 df C 27.646005 9.932211 5.400887 0.000105 0.000380 0.000152 df C 33.086566 20.364244 8.390271 -0.000213 -0.000065 -0.000230 df C 18.155341 14.245718 3.243148 -0.000307 0.000012 -0.000037 df C 23.603754 4.423416 8.088359 -0.001129 0.000337 0.000274 df C 19.049473 3.706813 18.397544 0.000260 0.000030 0.000146 df C 21.110298 14.755105 23.160063 -0.000777 -0.000350 -0.000767 df H 6.080142 14.225868 4.276238 0.000428 0.000442 0.000458 df H 8.271305 16.811961 4.473235 -0.000408 -0.000264 0.000145 df H 5.079910 17.195113 5.555865 0.000277 -0.000848 0.000251 df H 12.360748 6.297821 10.448579 0.000410 0.000037 -0.000087 df H 14.560094 4.696014 8.431708 -0.000212 -0.000015 0.000106 df H 11.356047 5.180829 7.394223 -0.000156 -0.000099 -0.000159 df H 3.728005 14.344645 18.673385 -0.000322 -0.000146 -0.000035 df H 5.177206 14.988727 15.668328 -0.000068 0.000165 0.000134 df H 4.074190 17.551543 17.592973 0.000049 0.000148 -0.000169 df H 14.704176 5.959103 20.874048 -0.000301 -0.000042 0.000245 df H 11.692739 7.052340 21.963460 0.000106 0.000062 -0.000369 df H 14.372200 9.139409 21.980646 -0.000016 -0.000157 0.000090 df H 5.439775 26.593424 20.332644 0.000016 0.000167 -0.000434 df H 3.731278 26.810702 17.411352 0.000276 -0.000007 0.000052 df H 6.978255 27.776478 17.534906 -0.000210 -0.000162 0.000076 df H 4.085474 20.218183 8.810104 -0.000260 -0.000014 0.000403 df H 3.974249 21.879072 5.841811 0.000041 -0.000396 0.000213 df H 2.410097 23.157071 8.567008 0.000329 0.000153 -0.000071 df H 14.263374 22.495995 1.540167 0.000079 -0.000416 -0.000190 df H 17.143885 21.020638 2.568103 -0.000240 -0.000050 0.000212 df H 15.786363 23.505097 4.408505 -0.000076 -0.000084 -0.000175 df H 15.893687 18.494294 23.938582 0.000637 -0.000056 0.000307 df H 13.458680 17.448434 21.835772 0.000010 -0.000228 -0.000249 df H 12.641630 19.162348 24.655346 -0.000236 0.000366 0.000174 df H 12.432207 27.468475 22.049638 -0.000423 -0.000091 0.000628 df H 9.657534 28.973063 20.829109 0.000256 -0.000045 -0.000394 df H 12.139536 30.849420 22.166856 -0.000234 -0.000124 0.000264 df H 22.532771 32.737359 16.274798 0.000052 0.000177 -0.000388 df H 25.158051 32.351117 18.394970 0.000453 0.000054 0.000473 df H 22.404931 34.079537 19.396517 -0.000319 0.000628 0.000297 df H 21.330592 32.239767 4.379995 0.000290 -0.000256 -0.000026 df H 22.688515 29.138496 4.712670 0.000251 -0.000062 0.000090 df H 24.386207 31.868330 5.782534 -0.000502 0.000008 0.000383 df H 8.780214 29.634576 8.367665 0.000350 -0.000022 0.000011 df H 10.712787 32.202797 7.246724 0.000244 -0.000176 -0.000069 df H 11.206065 30.913133 10.355980 -0.000397 -0.000214 0.000171 df H 24.700744 21.060915 1.840707 -0.000122 0.000048 -0.000210 df H 21.823134 19.411301 2.552287 -0.000011 -0.000447 -0.000362 df H 24.446996 19.189323 4.664926 -0.000023 -0.000253 -0.000040 df H 29.038819 30.568535 6.087375 -0.000253 0.000358 0.000513 df H 30.636911 31.311719 8.984153 -0.000249 0.000722 0.000045 df H 27.256897 31.126982 8.929469 0.000109 0.000233 -0.000246 df H 33.297794 28.063889 17.785796 -0.000421 -0.000231 0.000047 df H 32.537881 24.764813 17.602763 -0.000044 0.000275 -0.000180 df H 32.167428 26.442639 20.540526 -0.000257 -0.000277 -0.000357 df H 20.113911 21.513460 24.078145 0.000454 0.000183 -0.000314 df H 20.284533 24.126332 21.948232 -0.000152 -0.000275 0.000467 df H 22.278469 24.051586 24.697936 -0.000006 -0.000609 -0.000442 df H 32.185602 21.730439 20.928149 -0.000339 -0.000179 -0.000008 df H 32.537507 18.610245 22.207931 -0.000456 -0.000010 -0.000180 df H 29.467416 20.049594 22.032547 0.000063 0.000259 0.000076 df H 29.344648 8.850925 16.358227 0.000116 -0.000119 0.000538 df H 27.353497 6.716322 18.093047 -0.000047 0.000264 -0.000030 df H 30.168962 7.971331 19.533475 -0.000133 0.000077 0.000041 df H 26.890030 8.007955 5.526140 0.000080 -0.000065 -0.000114 df H 29.473462 9.900721 4.416432 0.000579 -0.000251 -0.000344 df H 26.305253 11.142148 4.390075 -0.000133 0.000299 -0.000198 df H 33.272874 22.430473 8.362112 0.000202 0.000240 -0.000012 df H 34.551793 19.498907 7.203301 0.000377 0.000014 -0.000249 df H 33.234591 19.667067 10.333335 0.000007 0.000019 0.000214 df H 18.088650 12.822993 1.737570 0.000281 0.000189 0.000254 df H 18.132931 16.145051 2.416758 0.000441 -0.000277 0.000148 df H 16.541903 14.023097 4.517516 0.000241 0.000066 0.000060 df H 23.757899 4.269477 6.024323 0.000234 0.000027 -0.000540 df H 23.593688 2.529317 8.932414 -0.000220 -0.000177 0.000018 df H 25.183256 5.526516 8.851835 0.000575 0.000360 0.000337 df H 18.992960 3.539633 20.463575 -0.000198 0.000079 -0.000023 df H 19.649864 1.908874 17.559733 -0.000238 0.000358 0.000064 df H 17.188444 4.236917 17.664798 0.000048 0.000184 0.000088 df H 22.694656 15.041042 21.860337 0.000228 0.000098 -0.000112 df H 21.651635 13.442338 24.672160 -0.000183 -0.000356 0.000146 df H 20.554058 16.579776 23.973372 -0.000031 0.000272 -0.000034 df binding energy -20.8367000Ha -566.99570eV -13075.488kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.1064151Ha Electrostatic = 1.0142836Ha Exchange-correlation = 7.3442215Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3947123Ha ===================== Total DFT-D energy = -18979.0191100Ha Total Energy Binding E Time Iter Ef -18979.019110Ha -20.8367000Ha 264.1m 15 Df binding energy extrapolated to T=0K -20.8367000 Ha -566.99570 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 283 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.821922 11.164256 9.353128 2 S 7.574756 11.643365 11.389740 3 Au 8.379303 9.873218 4.630871 4 S 7.160845 10.298347 2.567773 5 Au 9.546884 12.838728 7.016066 6 Au 11.580838 14.066780 8.546499 7 Au 7.245475 13.385405 5.500742 8 Au 7.753146 8.159224 6.979038 9 Au 5.665598 9.316248 8.478758 10 Au 8.494199 5.915770 5.460264 11 Au 12.353557 11.897631 7.030387 12 Au 14.473494 10.702597 8.350269 13 Au 11.651848 14.218994 5.719050 14 Au 14.319733 10.714676 5.513845 15 Au 7.161480 11.072995 6.982304 16 S 4.218375 8.435504 10.191781 17 S 15.870633 10.373911 3.703341 18 Au 12.695885 8.960427 7.029902 19 Au 11.546633 10.405782 9.372493 20 S 12.626452 11.205009 11.401286 21 Au 10.725091 11.453204 4.663315 22 S 11.752295 12.305571 2.627385 23 Au 12.771463 6.572423 8.525281 24 S 11.156040 16.326765 4.622269 25 S 11.537910 15.640423 10.368476 26 Au 10.505901 6.989651 7.008933 27 S 14.141714 5.798348 10.358605 28 Au 12.872537 6.480991 5.677966 29 S 14.936020 5.862248 4.569215 30 S 16.410601 9.799878 9.481028 31 Au 8.413790 5.738054 8.299846 32 S 6.641471 4.497029 9.389834 33 S 7.365611 4.730690 3.682329 34 S 6.791164 14.905779 3.687165 35 Au 9.530183 8.413412 9.347108 36 S 9.706276 7.114357 11.399646 37 Au 10.918857 8.621571 4.661169 38 S 11.200874 7.345605 2.604533 39 Au 7.117229 13.492518 8.331290 40 Au 5.531871 9.297497 5.639612 41 S 3.952444 7.820660 4.543149 42 S 6.935731 15.621816 9.477879 43 Au 5.425074 6.473841 9.734263 44 Au 5.680831 6.290672 4.155304 45 Au 9.239230 15.624829 9.888819 46 Au 8.971001 15.611260 4.194237 47 Au 15.282222 7.788079 9.877802 48 Au 15.425946 8.122619 4.199945 49 Au 10.994864 5.292613 3.734955 50 S 10.881659 3.132421 4.669888 51 Au 11.037140 3.459775 6.986389 52 Au 10.541651 5.229866 10.267790 53 S 11.334783 3.232004 9.301492 54 Au 13.605291 13.212359 3.762895 55 S 15.498477 14.267206 4.698134 56 Au 15.184492 14.250452 7.023338 57 Au 13.861932 12.853496 10.261044 58 S 15.233811 14.543666 9.351727 59 Au 5.469026 11.487084 3.690311 60 S 3.642865 12.655007 4.612742 61 Au 3.760130 12.368833 6.940036 62 Au 5.538489 11.899475 10.227494 63 S 3.417149 12.261608 9.257224 64 Au 9.992602 9.984424 7.005803 65 C 3.527403 8.401595 2.847616 66 C 6.842545 3.162791 4.489905 67 C 2.606911 8.287711 9.318384 68 C 7.109270 4.017798 11.100690 69 C 2.953326 13.991476 9.668568 70 C 2.143941 11.683281 4.182279 71 C 8.132372 11.583618 1.686231 72 C 7.427761 10.029425 12.242136 73 C 6.194898 15.421008 11.150958 74 C 12.219765 17.192116 9.659663 75 C 11.912910 16.413193 2.944706 76 C 5.646363 16.131152 4.446897 77 C 12.401802 10.813768 1.777594 78 C 15.348789 16.056720 4.311274 79 C 16.952835 14.061444 9.777368 80 C 11.311276 12.126583 12.287740 81 C 16.567622 10.511212 11.168881 82 C 15.138084 4.425314 9.645546 83 C 14.629636 5.255900 2.858026 84 C 17.508657 10.776294 4.439940 85 C 9.607393 7.538509 1.716200 86 C 12.490569 2.340771 4.280175 87 C 10.080547 1.961561 9.735561 88 C 11.171088 7.808066 12.255777 89 H 3.217473 7.528005 2.262888 90 H 4.376986 8.896506 2.367134 91 H 2.688173 9.099262 2.940037 92 H 6.541026 3.332663 5.529150 93 H 7.704870 2.485024 4.461868 94 H 6.009362 2.741576 3.912854 95 H 1.972775 7.590859 9.881530 96 H 2.739660 7.931693 8.291322 97 H 2.155968 9.287877 9.309801 98 H 7.781115 3.153422 11.046071 99 H 6.187531 3.731938 11.622562 100 H 7.605441 4.836367 11.631657 101 H 2.878605 14.072634 10.759572 102 H 1.974507 14.187613 9.213691 103 H 3.692734 14.698679 9.279073 104 H 2.161940 10.699002 4.662106 105 H 2.103082 11.577907 3.091353 106 H 1.275368 12.254194 4.533466 107 H 7.547853 11.904368 0.815022 108 H 9.072153 11.123643 1.358982 109 H 8.353783 12.438362 2.332880 110 H 8.410577 9.786759 12.667752 111 H 7.122027 9.233314 11.554993 112 H 6.689663 10.140278 13.047047 113 H 6.578840 14.535691 11.668166 114 H 5.110547 15.331885 11.022290 115 H 6.423966 16.324810 11.730195 116 H 11.923829 17.323864 8.612252 117 H 13.313067 17.119474 9.734199 118 H 11.856179 18.034115 10.264195 119 H 11.287663 17.060550 2.317793 120 H 12.006245 15.419428 2.493837 121 H 12.904625 16.863994 3.059985 122 H 4.646289 15.681943 4.427978 123 H 5.668963 17.040986 3.834801 124 H 5.929994 16.358526 5.480148 125 H 13.071071 11.144956 0.974060 126 H 11.548305 10.272018 1.350612 127 H 12.936793 10.154552 2.468573 128 H 15.366681 16.176172 3.221300 129 H 16.212355 16.569448 4.754209 130 H 14.423729 16.471689 4.725272 131 H 17.620434 14.850771 9.411838 132 H 17.218305 13.104974 9.314981 133 H 17.022270 13.992842 10.869578 134 H 10.643823 11.384433 12.741605 135 H 10.734113 12.767105 11.614504 136 H 11.789258 12.727551 13.069585 137 H 17.031887 11.499253 11.074699 138 H 17.218107 9.848117 11.751931 139 H 15.593485 10.609788 11.659122 140 H 15.528519 4.683708 8.656401 141 H 14.474847 3.554124 9.574428 142 H 15.964727 4.218247 10.336670 143 H 14.229591 4.237627 2.924307 144 H 15.596684 5.239236 2.337075 145 H 13.920140 5.896171 2.323128 146 H 17.607247 11.869695 4.425039 147 H 18.284022 10.318377 3.811823 148 H 17.586988 10.407364 5.468166 149 H 9.572101 6.785636 0.919483 150 H 9.595534 8.543593 1.278893 151 H 8.753598 7.420704 2.390567 152 H 12.572139 2.259310 3.187934 153 H 12.485242 1.338457 4.726830 154 H 13.326405 2.924506 4.684189 155 H 10.050642 1.873093 10.828857 156 H 10.398260 1.010132 9.292210 157 H 9.095733 2.242080 9.347809 158 H 12.009495 7.959377 11.567992 159 H 11.457552 7.113379 13.055945 160 H 10.876739 8.773639 12.686162 ---------------------------------------------------------------------- Energy is -20.836699980 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.350 4.544 Dihedral: 7 39 9 40 -5.583 -5.496 Dihedral: 40 9 31 10 5.834 5.258 Dihedral: 10 31 23 28 -5.399 -5.341 Dihedral: 28 23 12 14 5.542 4.829 Dihedral: 14 12 6 13 -5.292 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952482 18.89229578658991 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 283 -18979.0191100 -0.0001131 0.001265 0.038410 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623887Ha -20.4414768Ha 1.45E-02 264.2m 1 Ef -18978.617469Ha -20.4350585Ha 1.13E-02 264.2m 2 Ef -18978.625101Ha -20.4426910Ha 2.49E-03 264.3m 3 Ef -18978.624417Ha -20.4420065Ha 1.24E-03 264.3m 4 Ef -18978.624303Ha -20.4418928Ha 8.33E-04 264.4m 5 Ef -18978.624264Ha -20.4418541Ha 5.62E-04 264.4m 6 Ef -18978.624262Ha -20.4418524Ha 9.08E-05 264.5m 7 Ef -18978.624283Ha -20.4418726Ha 3.81E-05 264.5m 8 Ef -18978.624286Ha -20.4418764Ha 1.83E-05 264.6m 9 Ef -18978.624288Ha -20.4418777Ha 1.05E-05 264.6m 10 Ef -18978.624289Ha -20.4418789Ha 5.12E-06 264.7m 11 Ef -18978.624290Ha -20.4418798Ha 2.35E-06 264.7m 12 Ef -18978.624290Ha -20.4418804Ha 9.67E-07 264.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16938Ha -4.609eV Energy of Lowest Unoccupied Molecular Orbital: -0.11527Ha -3.137eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.668589 21.096536 17.673371 0.000025 0.000369 -0.000271 df S 14.308569 21.993430 21.525805 0.000005 -0.000432 0.000732 df Au 15.836398 18.662672 8.752489 0.000351 -0.000376 -0.000457 df S 13.537322 19.470548 4.848779 0.000151 0.000056 -0.000171 df Au 18.041594 24.261512 13.255511 -0.000402 -0.000459 -0.000471 df Au 21.884375 26.584878 16.151525 0.000074 0.002418 0.000704 df Au 13.693327 25.293919 10.397537 -0.000293 0.002184 0.000762 df Au 14.651170 15.420462 13.187867 0.000091 -0.000309 -0.000207 df Au 10.710159 17.610640 16.020186 -0.001819 -0.001200 0.000148 df Au 16.050020 11.183572 10.318550 -0.001826 -0.001491 -0.000163 df Au 23.344847 22.483379 13.288761 -0.000380 -0.000086 -0.000157 df Au 27.348946 20.219501 15.784557 -0.001757 0.000069 0.000390 df Au 22.021509 26.867866 10.805934 0.000236 -0.002456 0.000416 df Au 27.060702 20.242577 10.426141 0.002489 -0.000851 -0.000580 df Au 13.533151 20.926542 13.194809 -0.000326 -0.000010 -0.000265 df S 7.959267 15.940812 19.242522 -0.000815 -0.000203 0.000022 df S 30.004371 19.608460 7.012793 -0.000519 -0.000195 -0.000271 df Au 23.991498 16.929107 13.282982 -0.000577 -0.000143 0.000023 df Au 21.820392 19.664942 17.710332 -0.000305 0.000494 -0.000238 df S 23.852350 21.181808 21.545385 0.000159 0.000215 0.000903 df Au 20.270100 21.642031 8.815571 -0.000432 -0.000315 -0.000040 df S 22.214766 23.244409 4.968599 0.000115 -0.000345 -0.000156 df Au 24.133609 12.414273 16.111337 0.001931 -0.001278 0.000211 df S 21.081459 30.846293 8.727351 0.000000 -0.000115 -0.000316 df S 21.816413 29.571212 19.582256 0.001397 0.000028 -0.000329 df Au 19.854647 13.207874 13.247821 0.000794 0.000180 -0.000446 df S 26.736954 10.944235 19.563258 0.000033 0.000201 0.000510 df Au 24.323957 12.245797 10.732438 -0.002234 0.001622 0.000197 df S 28.224503 11.083186 8.631734 0.000309 -0.000164 0.000584 df S 31.009604 18.516688 17.920093 -0.000174 -0.000475 0.000234 df Au 15.902674 10.848003 15.685747 0.001648 0.001245 -0.000032 df S 12.554363 8.502867 17.745723 0.000180 -0.000109 0.000540 df S 13.914072 8.925111 6.970320 -0.000389 -0.000259 -0.000083 df S 12.819263 28.175357 6.982828 -0.000044 -0.000259 -0.000621 df Au 18.006889 15.898845 17.665555 0.000148 0.000444 0.000063 df S 18.350371 13.441090 21.544730 0.000079 -0.000279 0.000214 df Au 20.629688 16.287717 8.810629 -0.000435 -0.000441 0.000891 df S 21.157483 13.879443 4.921381 -0.000063 -0.000008 -0.000533 df Au 13.454854 25.497038 15.749367 0.000432 -0.001708 0.000509 df Au 10.453165 17.570301 10.654071 0.001767 0.001089 -0.000206 df S 7.474209 14.780527 8.581523 0.000232 0.000121 -0.000221 df S 13.114550 29.514364 17.917694 0.000936 0.000436 -0.000202 df Au 10.247189 12.235654 18.387015 0.000364 0.000430 -0.000005 df Au 10.734914 11.878099 7.856561 0.000435 -0.000073 -0.000146 df Au 17.466780 29.531760 18.687695 -0.000828 -0.000268 -0.000480 df Au 16.944402 29.501987 7.929046 -0.000011 0.000036 0.000219 df Au 28.885023 14.706679 18.657141 -0.000169 -0.000708 -0.000007 df Au 29.160279 15.356988 7.939668 -0.000280 0.000327 -0.000219 df Au 20.775890 9.999638 7.057318 -0.000265 0.000071 -0.000018 df S 20.571606 5.918660 8.825672 0.000251 -0.000076 0.000284 df Au 20.858710 6.537158 13.203929 -0.000495 0.000854 -0.000462 df Au 19.926802 9.880547 19.406310 0.000034 0.000495 0.000266 df S 21.412176 6.100065 17.580681 0.000488 0.000137 -0.000239 df Au 25.714975 24.966437 7.114084 0.000303 -0.000200 0.000032 df S 29.287300 26.968050 8.878095 -0.000880 -0.000237 -0.000103 df Au 28.697571 26.934842 13.271617 0.000109 0.000336 -0.000356 df Au 26.194300 24.290854 19.388476 -0.000181 -0.000092 -0.000129 df S 28.793636 27.480643 17.671570 0.000527 -0.000012 0.000324 df Au 10.336881 21.711244 6.973200 0.000223 -0.000167 -0.000304 df S 6.878401 23.911708 8.714666 0.000042 0.000024 -0.000037 df Au 7.099443 23.377017 13.112747 -0.000206 -0.000007 0.000368 df Au 10.462399 22.480017 19.325678 -0.000053 0.000040 0.000118 df S 6.455354 23.178898 17.491851 0.000019 0.000010 -0.000432 df Au 18.884185 18.867704 13.240799 0.000214 0.000297 0.000399 df C 6.677024 15.873326 5.376193 -0.000119 0.000128 -0.000731 df C 12.931847 5.968480 8.511871 0.000109 0.000402 -0.000368 df C 4.921275 15.664542 17.581937 0.000659 0.000239 0.000552 df C 13.434122 7.608330 20.985315 0.000166 -0.000024 -0.000300 df C 5.589926 26.451412 18.266272 -0.000058 0.000349 0.000324 df C 4.051497 22.066144 7.903047 -0.000116 -0.000182 -0.000295 df C 15.375055 21.903943 3.195054 0.000043 0.000050 -0.000243 df C 14.031423 18.938181 23.129651 0.000188 0.000968 -0.000531 df C 11.715694 29.133229 21.079327 -0.000179 -0.000045 0.000055 df C 23.098486 32.498419 18.225169 -0.000213 -0.000818 0.000366 df C 22.501900 31.009384 5.556134 0.000312 0.000121 -0.000452 df C 10.660814 30.485051 8.433369 -0.000140 0.000044 0.000129 df C 23.442316 20.421938 3.369646 -0.000479 0.000300 0.000519 df C 28.992887 30.350373 8.149750 0.000051 -0.000565 -0.000059 df C 32.040388 26.561525 18.471832 -0.000082 -0.000008 0.000206 df C 21.366193 22.927691 23.211289 0.000246 -0.000170 -0.000202 df C 31.294600 19.856718 21.114661 0.000151 0.000076 0.000109 df C 28.608343 8.352730 18.198570 0.000092 0.000105 0.000350 df C 27.644799 9.947175 5.390597 0.000192 0.000162 -0.000549 df C 33.094693 20.369838 8.416199 -0.000254 0.000089 -0.000193 df C 18.143959 14.244661 3.248672 0.000259 0.000005 0.000210 df C 23.616831 4.426494 8.091856 -0.000245 0.000138 0.000197 df C 19.036656 3.702481 18.394524 0.000104 -0.000022 0.000103 df C 21.122724 14.757546 23.155886 -0.000578 -0.000419 -0.000584 df H 6.079034 14.223039 4.275491 0.000348 0.000290 0.000296 df H 8.287593 16.795593 4.462286 -0.000296 -0.000149 -0.000023 df H 5.099509 17.203621 5.546019 0.000086 -0.000653 0.000225 df H 12.372844 6.295646 10.477857 0.000393 0.000027 -0.000095 df H 14.558461 4.685073 8.453159 -0.000450 0.000015 0.000050 df H 11.351231 5.169986 7.432634 -0.000061 -0.000100 -0.000126 df H 3.719887 14.344720 18.638377 -0.000263 -0.000052 -0.000039 df H 5.177368 15.000004 15.639228 -0.000119 0.000308 0.000245 df H 4.069991 17.553935 17.569097 0.000254 -0.000146 -0.000179 df H 14.718321 5.986066 20.889152 -0.000352 -0.000122 0.000211 df H 11.691419 7.052482 21.960868 0.000183 0.000052 -0.000468 df H 14.350067 9.166227 21.992691 -0.000117 0.000062 0.000212 df H 5.451149 26.607641 20.328952 0.000046 0.000169 -0.000073 df H 3.740032 26.825645 17.406578 0.000020 -0.000013 -0.000134 df H 6.990886 27.782673 17.526958 -0.000112 -0.000109 0.000010 df H 4.089701 20.208450 8.813525 -0.000308 0.000153 0.000356 df H 3.974812 21.862332 5.841818 0.000035 -0.000445 0.000167 df H 2.407174 23.141084 8.565432 0.000368 0.000106 -0.000011 df H 14.271644 22.519792 1.550751 -0.000029 -0.000290 -0.000295 df H 17.152018 21.037707 2.573312 -0.000019 -0.000081 0.000168 df H 15.794900 23.515537 4.422855 0.000006 0.000185 -0.000118 df H 15.889052 18.475811 23.931129 0.000666 -0.000142 0.000287 df H 13.452825 17.436494 21.827676 0.000016 -0.000377 -0.000297 df H 12.637346 19.144529 24.651672 -0.000225 0.000363 0.000146 df H 12.453992 27.469758 22.064247 -0.000257 -0.000168 0.000771 df H 9.667125 28.953148 20.837546 0.000107 0.000096 -0.000378 df H 12.137906 30.849147 22.166046 -0.000217 -0.000076 0.000175 df H 22.535953 32.735599 16.245327 0.000051 0.000121 -0.000425 df H 25.163881 32.358929 18.364396 0.000236 -0.000141 0.000537 df H 22.412953 34.094596 19.361624 -0.000337 0.000664 0.000341 df H 21.321182 32.241592 4.379268 0.000094 -0.000195 -0.000028 df H 22.665242 29.132689 4.699488 0.000280 0.000001 0.000217 df H 24.381506 31.849501 5.770333 -0.000519 -0.000061 0.000478 df H 8.771369 29.635103 8.398287 0.000364 -0.000076 -0.000035 df H 10.700198 32.207700 7.280748 0.000284 -0.000100 -0.000222 df H 11.200324 30.909585 10.386752 -0.000390 -0.000129 0.000377 df H 24.695271 21.045619 1.839917 -0.000079 0.000120 -0.000335 df H 21.827616 19.389053 2.577332 -0.000112 -0.000505 -0.000396 df H 24.464071 19.183412 4.674349 -0.000032 -0.000421 0.000001 df H 29.027328 30.578430 6.089087 -0.000193 0.000364 0.000090 df H 30.622104 31.324191 8.989547 0.000072 0.000898 0.000242 df H 27.241459 31.126501 8.934673 -0.000093 0.000291 -0.000067 df H 33.306728 28.047372 17.776057 -0.000308 -0.000128 0.000021 df H 32.533207 24.750661 17.600675 -0.000127 0.000345 -0.000134 df H 32.175258 26.434990 20.535927 -0.000229 -0.000282 -0.000318 df H 20.102061 21.529381 24.072806 0.000256 0.000128 -0.000290 df H 20.274899 24.135048 21.935675 -0.000312 -0.000141 0.000484 df H 22.268403 24.070449 24.684791 0.000095 -0.000425 -0.000383 df H 32.164383 21.727320 20.940251 -0.000296 -0.000304 -0.000063 df H 32.528799 18.606397 22.212953 -0.000522 0.000064 -0.000358 df H 29.451582 20.030909 22.038659 0.000079 0.000241 0.000041 df H 29.338772 8.845723 16.326646 0.000228 -0.000069 0.000231 df H 27.350186 6.709477 18.062925 -0.000176 0.000151 -0.000035 df H 30.176292 7.950403 19.495156 0.000031 -0.000056 0.000075 df H 26.874418 8.028771 5.511829 0.000168 0.000066 -0.000049 df H 29.476299 9.903071 4.415552 0.000490 -0.000325 -0.000128 df H 26.315917 11.169042 4.377513 -0.000317 0.000381 -0.000333 df H 33.282219 22.435897 8.387243 0.000249 0.000230 -0.000005 df H 34.563068 19.502954 7.234383 0.000325 -0.000018 -0.000234 df H 33.237645 19.673233 10.359983 0.000097 -0.000009 0.000222 df H 18.066277 12.816906 1.746749 0.000151 -0.000024 -0.000054 df H 18.120327 16.142126 2.415897 0.000292 -0.000034 0.000021 df H 16.532273 14.030580 4.528322 0.000004 0.000086 0.000201 df H 23.766856 4.267521 6.029059 0.000112 0.000095 -0.000180 df H 23.609563 2.536015 8.941849 -0.000276 0.000063 -0.000056 df H 25.192189 5.535933 8.849942 0.000085 0.000107 0.000116 df H 18.979842 3.535620 20.460376 -0.000149 0.000248 -0.000075 df H 19.634175 1.903869 17.554605 -0.000190 0.000150 -0.000055 df H 17.177294 4.237881 17.662540 0.000180 0.000161 0.000177 df H 22.705159 15.041405 21.852486 0.000361 0.000234 -0.000213 df H 21.665984 13.450689 24.672446 -0.000193 -0.000291 0.000249 df H 20.567412 16.584966 23.963657 0.000019 0.000283 -0.000045 df binding energy -20.8368011Ha -566.99845eV -13075.551kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.1552894Ha Electrostatic = 1.0639270Ha Exchange-correlation = 7.3435596Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3949207Ha ===================== Total DFT-D energy = -18979.0192112Ha Total Energy Binding E Time Iter Ef -18979.019211Ha -20.8368011Ha 265.0m 14 Df binding energy extrapolated to T=0K -20.8368011 Ha -566.99845 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 284 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.820637 11.163806 9.352345 2 S 7.571769 11.638422 11.390965 3 Au 8.380261 9.875861 4.631618 4 S 7.163642 10.303370 2.565864 5 Au 9.547200 12.838639 7.014514 6 Au 11.580713 14.068112 8.547019 7 Au 7.246196 13.384966 5.502139 8 Au 7.753065 8.160157 6.978719 9 Au 5.667572 9.319150 8.477517 10 Au 8.493305 5.918091 5.460342 11 Au 12.353561 11.897692 7.032110 12 Au 14.472439 10.699699 8.352828 13 Au 11.653281 14.217862 5.718254 14 Au 14.319907 10.711910 5.517276 15 Au 7.161435 11.073849 6.982392 16 S 4.211863 8.435515 10.182704 17 S 15.877629 10.376350 3.711010 18 Au 12.695754 8.958497 7.029051 19 Au 11.546854 10.406239 9.371904 20 S 12.622120 11.208930 11.401327 21 Au 10.726475 11.452470 4.664999 22 S 11.755548 12.300411 2.629269 23 Au 12.770956 6.569350 8.525752 24 S 11.155828 16.323155 4.618315 25 S 11.544749 15.648412 10.362484 26 Au 10.506627 6.989306 7.010445 27 S 14.148587 5.791440 10.352430 28 Au 12.871684 6.480197 5.679362 29 S 14.935764 5.864970 4.567717 30 S 16.409576 9.798610 9.482905 31 Au 8.415333 5.740516 8.300540 32 S 6.643483 4.499523 9.390632 33 S 7.363010 4.722966 3.688534 34 S 6.783662 14.909757 3.695153 35 Au 9.528836 8.413306 9.348209 36 S 9.710598 7.112718 11.400980 37 Au 10.916761 8.619089 4.662384 38 S 11.196058 7.344685 2.604283 39 Au 7.120002 13.492451 8.334206 40 Au 5.531577 9.297803 5.637892 41 S 3.955181 7.821518 4.541146 42 S 6.939921 15.618329 9.481636 43 Au 5.422579 6.474829 9.729989 44 Au 5.680672 6.285619 4.157513 45 Au 9.243022 15.627535 9.889102 46 Au 8.966591 15.611779 4.195871 47 Au 15.285296 7.782439 9.872934 48 Au 15.430955 8.126568 4.201491 49 Au 10.994127 5.291580 3.734572 50 S 10.886025 3.132020 4.670344 51 Au 11.037954 3.459315 6.987218 52 Au 10.544810 5.228560 10.269377 53 S 11.330836 3.228015 9.303296 54 Au 13.607779 13.211670 3.764611 55 S 15.498172 14.270877 4.698086 56 Au 15.186101 14.253304 7.023037 57 Au 13.861427 12.854166 10.259940 58 S 15.236936 14.542130 9.351392 59 Au 5.470042 11.489096 3.690059 60 S 3.639893 12.653531 4.611603 61 Au 3.756864 12.370585 6.938967 62 Au 5.536463 11.895913 10.226708 63 S 3.416026 12.265744 9.256289 64 Au 9.993080 9.984359 7.006729 65 C 3.533329 8.399802 2.844959 66 C 6.843239 3.158383 4.504288 67 C 2.604226 8.289319 9.303961 68 C 7.109031 4.026155 11.104950 69 C 2.958061 13.997484 9.666095 70 C 2.143960 11.676900 4.182113 71 C 8.136129 11.591068 1.690750 72 C 7.425109 10.021654 12.239684 73 C 6.199678 15.416641 11.154699 74 C 12.223192 17.197423 9.644344 75 C 11.907493 16.409459 2.940179 76 C 5.641460 16.131994 4.462747 77 C 12.405139 10.806824 1.783140 78 C 15.342375 16.060726 4.312662 79 C 16.955043 14.055754 9.774873 80 C 11.306503 12.132812 12.282885 81 C 16.560389 10.507722 11.173397 82 C 15.138883 4.420074 9.630268 83 C 14.628997 5.263818 2.852581 84 C 17.512958 10.779254 4.453661 85 C 9.601369 7.537950 1.719123 86 C 12.497489 2.342400 4.282026 87 C 10.073765 1.959268 9.733963 88 C 11.177664 7.809357 12.253567 89 H 3.216886 7.526508 2.262492 90 H 4.385606 8.887845 2.361340 91 H 2.698544 9.103764 2.934827 92 H 6.547427 3.331512 5.544643 93 H 7.704006 2.479234 4.473219 94 H 6.006813 2.735839 3.933180 95 H 1.968479 7.590899 9.863004 96 H 2.739745 7.937660 8.275923 97 H 2.153746 9.289142 9.297166 98 H 7.788600 3.167690 11.054063 99 H 6.186833 3.732013 11.621191 100 H 7.593728 4.850559 11.638031 101 H 2.884624 14.080157 10.757618 102 H 1.979139 14.195520 9.211164 103 H 3.699418 14.701957 9.274867 104 H 2.164176 10.693851 4.663917 105 H 2.103380 11.569048 3.091357 106 H 1.273822 12.245734 4.532631 107 H 7.552229 11.916961 0.820622 108 H 9.076457 11.132675 1.361738 109 H 8.358301 12.443886 2.340474 110 H 8.408124 9.776978 12.663808 111 H 7.118928 9.226995 11.550709 112 H 6.687396 10.130848 13.045103 113 H 6.590369 14.536370 11.675897 114 H 5.115622 15.321346 11.026754 115 H 6.423103 16.324666 11.729767 116 H 11.925513 17.322933 8.596657 117 H 13.316153 17.123608 9.718020 118 H 11.860424 18.042083 10.245730 119 H 11.282684 17.061516 2.317409 120 H 11.993929 15.416355 2.486862 121 H 12.902137 16.854030 3.053529 122 H 4.641609 15.682221 4.444182 123 H 5.662301 17.043581 3.852806 124 H 5.926956 16.356648 5.496433 125 H 13.068175 11.136862 0.973642 126 H 11.550677 10.260245 1.363865 127 H 12.945829 10.151424 2.473559 128 H 15.360601 16.181409 3.222206 129 H 16.204520 16.576048 4.757064 130 H 14.415559 16.471435 4.728026 131 H 17.625162 14.842030 9.406684 132 H 17.215832 13.097486 9.313876 133 H 17.026413 13.988794 10.867145 134 H 10.637553 11.392858 12.738780 135 H 10.729014 12.771717 11.607859 136 H 11.783931 12.737533 13.062629 137 H 17.020658 11.497603 11.081104 138 H 17.213499 9.846081 11.754589 139 H 15.585106 10.599901 11.662356 140 H 15.525410 4.680955 8.639689 141 H 14.473095 3.550502 9.558488 142 H 15.968606 4.207172 10.316393 143 H 14.221330 4.248643 2.916734 144 H 15.598186 5.240479 2.336610 145 H 13.925783 5.910403 2.316480 146 H 17.612192 11.872565 4.438338 147 H 18.289988 10.320519 3.828270 148 H 17.588604 10.410627 5.482267 149 H 9.560262 6.782415 0.924340 150 H 9.588864 8.542045 1.278438 151 H 8.748502 7.424663 2.396285 152 H 12.576878 2.258275 3.190441 153 H 12.493643 1.342001 4.731823 154 H 13.331132 2.929489 4.683187 155 H 10.043700 1.870969 10.827165 156 H 10.389958 1.007484 9.289497 157 H 9.089833 2.242590 9.346614 158 H 12.015053 7.959569 11.563838 159 H 11.465145 7.117798 13.056096 160 H 10.883806 8.776386 12.681021 ---------------------------------------------------------------------- Energy is -20.836801138 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.297 4.544 Dihedral: 7 39 9 40 -5.570 -5.496 Dihedral: 40 9 31 10 5.860 5.258 Dihedral: 10 31 23 28 -5.360 -5.341 Dihedral: 28 23 12 14 5.498 4.829 Dihedral: 14 12 6 13 -5.263 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952484 18.89229578658991 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 284 -18979.0192112 -0.0001012 0.001397 0.029361 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623909Ha -20.4414994Ha 1.45E-02 265.1m 1 Ef -18978.617397Ha -20.4349865Ha 1.13E-02 265.1m 2 Ef -18978.625022Ha -20.4426123Ha 2.49E-03 265.2m 3 Ef -18978.624333Ha -20.4419229Ha 1.23E-03 265.2m 4 Ef -18978.624222Ha -20.4418116Ha 8.36E-04 265.3m 5 Ef -18978.624183Ha -20.4417729Ha 5.67E-04 265.3m 6 Ef -18978.624181Ha -20.4417713Ha 9.09E-05 265.4m 7 Ef -18978.624202Ha -20.4417918Ha 3.80E-05 265.4m 8 Ef -18978.624206Ha -20.4417956Ha 1.82E-05 265.5m 9 Ef -18978.624207Ha -20.4417969Ha 1.05E-05 265.5m 10 Ef -18978.624208Ha -20.4417982Ha 4.94E-06 265.6m 11 Ef -18978.624209Ha -20.4417991Ha 2.29E-06 265.6m 12 Ef -18978.624210Ha -20.4417996Ha 9.43E-07 265.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16935Ha -4.608eV Energy of Lowest Unoccupied Molecular Orbital: -0.11528Ha -3.137eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.666194 21.094947 17.671804 -0.000043 0.000374 -0.000406 df S 14.303873 21.987354 21.526493 0.000012 0.000084 0.000591 df Au 15.837594 18.667735 8.756069 0.000496 -0.000283 -0.000205 df S 13.541166 19.476372 4.847346 0.000214 0.000064 -0.000555 df Au 18.042641 24.261716 13.253410 -0.000428 -0.000446 -0.000563 df Au 21.883544 26.587499 16.151434 0.000048 0.002483 0.000862 df Au 13.694778 25.293158 10.397081 -0.000251 0.002230 0.000556 df Au 14.649890 15.422174 13.187946 0.000055 -0.000327 -0.000187 df Au 10.712372 17.616010 16.018287 -0.001633 -0.001079 0.000038 df Au 16.048942 11.187699 10.319003 -0.001850 -0.001365 -0.000095 df Au 23.345286 22.483870 13.290772 -0.000368 -0.000161 -0.000171 df Au 27.347037 20.216429 15.787548 -0.001770 0.000047 0.000314 df Au 22.022810 26.866083 10.803192 0.000247 -0.002450 0.000337 df Au 27.060589 20.237319 10.432247 0.002373 -0.000999 -0.000369 df Au 13.532816 20.928335 13.194908 -0.000344 -0.000019 -0.000142 df S 7.951675 15.941443 19.229877 -0.000798 -0.000090 -0.000090 df S 30.013557 19.610958 7.023745 -0.000489 -0.000577 -0.000203 df Au 23.992970 16.925747 13.281529 -0.000437 -0.000114 -0.000123 df Au 21.821492 19.665016 17.707797 -0.000074 0.000592 -0.000212 df S 23.845894 21.186792 21.542343 0.000001 0.000205 0.000781 df Au 20.273070 21.641678 8.818054 -0.000437 -0.000234 -0.000057 df S 22.219982 23.237600 4.972435 -0.000106 -0.000398 -0.000078 df Au 24.133060 12.409696 16.112752 0.001939 -0.001325 0.000182 df S 21.081639 30.841636 8.721650 0.000494 -0.000094 -0.000709 df S 21.823644 29.581989 19.574507 0.001381 -0.000127 -0.000330 df Au 19.854864 13.205723 13.251506 0.000693 0.000042 -0.000323 df S 26.747492 10.936038 19.554254 0.000246 0.000094 0.000344 df Au 24.323452 12.242980 10.735889 -0.002296 0.001661 0.000402 df S 28.223510 11.086618 8.629544 0.000400 -0.000336 0.000932 df S 31.009231 18.516481 17.921112 -0.000119 -0.000526 -0.000024 df Au 15.904205 10.851935 15.686925 0.001768 0.001384 -0.000201 df S 12.556200 8.506649 17.746103 0.000064 -0.000004 0.000082 df S 13.910325 8.916262 6.979689 -0.000476 -0.000132 -0.000120 df S 12.808898 28.180822 6.994164 -0.000180 -0.000255 -0.000347 df Au 18.004425 15.898629 17.666694 0.000023 0.000455 0.000000 df S 18.356254 13.438822 21.545720 -0.000384 -0.000526 0.000022 df Au 20.627547 16.285150 8.812418 -0.000403 -0.000479 0.000840 df S 21.150651 13.878462 4.923240 -0.000073 -0.000031 -0.000304 df Au 13.459715 25.496655 15.752325 0.000475 -0.001547 0.000569 df Au 10.451377 17.570277 10.652487 0.001554 0.000929 -0.000256 df S 7.476442 14.782116 8.579244 0.000223 0.000389 -0.000312 df S 13.118980 29.508249 17.922840 0.000903 0.000239 -0.000071 df Au 10.243428 12.236350 18.382341 0.000447 0.000308 0.000086 df Au 10.733145 11.871862 7.859539 0.000548 -0.000177 -0.000225 df Au 17.472042 29.535443 18.689464 -0.000818 -0.000284 -0.000423 df Au 16.938689 29.501761 7.929836 -0.000189 -0.000093 0.000099 df Au 28.889928 14.700802 18.649294 -0.000278 -0.000827 -0.000007 df Au 29.167229 15.362002 7.941363 -0.000173 0.000883 -0.000408 df Au 20.775867 9.997851 7.058001 -0.000229 0.000059 -0.000013 df S 20.578363 5.917161 8.825890 0.000026 0.000090 0.000135 df Au 20.861775 6.533124 13.205825 -0.000452 0.000852 -0.000423 df Au 19.931776 9.877980 19.407901 0.000252 0.000494 0.000256 df S 21.405184 6.093230 17.584171 0.000144 0.000116 0.000074 df Au 25.718449 24.967053 7.117635 0.000366 -0.000027 0.000172 df S 29.288272 26.974399 8.878663 -0.000864 -0.000246 -0.000078 df Au 28.701071 26.940070 13.272079 0.000115 0.000429 -0.000260 df Au 26.193767 24.292677 19.386122 -0.000168 -0.000094 -0.000145 df S 28.798556 27.479298 17.671000 0.000488 -0.000090 0.000161 df Au 10.337915 21.714349 6.974151 0.000227 -0.000128 -0.000241 df S 6.872852 23.910505 8.711926 -0.000082 0.000035 0.000056 df Au 7.093408 23.381412 13.109555 -0.000251 0.000043 0.000235 df Au 10.459570 22.474133 19.322926 -0.000021 -0.000123 0.000104 df S 6.453567 23.185429 17.489876 -0.000054 0.000220 -0.000279 df Au 18.885053 18.866762 13.241222 0.000212 0.000303 0.000338 df C 6.684409 15.871469 5.373845 0.000123 -0.000173 0.000111 df C 12.933177 5.963158 8.532849 0.000155 0.000205 -0.000288 df C 4.917544 15.666185 17.561357 0.000318 0.000186 0.000500 df C 13.433447 7.619446 20.991492 0.000452 -0.000139 0.000157 df C 5.596838 26.459168 18.263255 0.000110 0.000108 0.000080 df C 4.051167 22.057293 7.901869 -0.000017 -0.000195 -0.000183 df C 15.380818 21.911800 3.202050 -0.000237 -0.000461 0.000105 df C 14.027707 18.927036 23.128096 0.000114 0.000421 -0.000063 df C 11.721823 29.127037 21.083850 -0.000150 -0.000215 -0.000091 df C 23.102545 32.506129 18.203122 0.000052 -0.000184 0.000232 df C 22.493878 31.005239 5.550232 0.000092 0.000061 -0.000082 df C 10.655014 30.486172 8.455904 -0.000071 -0.000262 0.000002 df C 23.447817 20.412898 3.376208 -0.000297 0.000199 0.000435 df C 28.984519 30.356687 8.151172 -0.000143 -0.000417 0.000091 df C 32.044293 26.553786 18.469002 -0.000212 -0.000100 0.000121 df C 21.359098 22.934302 23.204350 0.000527 -0.000496 -0.000355 df C 31.284441 19.852414 21.120254 -0.000084 0.000189 0.000363 df C 28.609346 8.347144 18.176703 -0.000220 0.000457 0.000677 df C 27.643245 9.957539 5.383673 0.000201 -0.000033 -0.001095 df C 33.099325 20.373215 8.435945 -0.000232 0.000236 -0.000131 df C 18.136144 14.245332 3.252631 0.000690 -0.000016 0.000323 df C 23.627692 4.427519 8.093642 0.000634 -0.000077 -0.000008 df C 19.027021 3.697901 18.392191 0.000013 0.000022 -0.000043 df C 21.132029 14.759944 23.154115 -0.000078 -0.000333 -0.000186 df H 6.074103 14.222129 4.275631 0.000201 -0.000052 -0.000009 df H 8.299630 16.782161 4.453564 -0.000052 0.000071 -0.000294 df H 5.115006 17.214100 5.538644 -0.000228 -0.000295 0.000168 df H 12.381015 6.295600 10.499777 0.000357 0.000051 -0.000137 df H 14.558165 4.678380 8.469885 -0.000596 0.000005 -0.000029 df H 11.348799 5.162563 7.461553 0.000075 -0.000075 -0.000055 df H 3.714840 14.344034 18.612410 -0.000179 0.000082 -0.000046 df H 5.179587 15.008306 15.617398 -0.000083 0.000419 0.000314 df H 4.067163 17.555140 17.551774 0.000430 -0.000367 -0.000151 df H 14.728998 6.006719 20.899213 -0.000483 -0.000066 0.000169 df H 11.690611 7.050853 21.959176 0.000240 0.000036 -0.000518 df H 14.332364 9.185425 22.001502 -0.000249 0.000102 0.000257 df H 5.459050 26.615371 20.327064 0.000073 0.000130 0.000285 df H 3.746972 26.837781 17.403363 -0.000229 0.000015 -0.000292 df H 7.000991 27.787548 17.523696 -0.000017 -0.000034 -0.000048 df H 4.094372 20.200303 8.812835 -0.000332 0.000279 0.000294 df H 3.973963 21.852059 5.840569 0.000024 -0.000480 0.000096 df H 2.403383 23.126629 8.564670 0.000347 0.000050 0.000015 df H 14.278150 22.535773 1.559269 -0.000167 -0.000127 -0.000452 df H 17.158897 21.047779 2.576961 0.000323 -0.000152 0.000053 df H 15.802282 23.521446 4.433477 0.000066 0.000478 -0.000044 df H 15.885579 18.463016 23.925638 0.000401 -0.000144 0.000139 df H 13.448683 17.428467 21.823614 0.000132 -0.000267 -0.000185 df H 12.635403 19.131821 24.650853 -0.000047 0.000325 -0.000024 df H 12.471593 27.472124 22.074431 -0.000129 -0.000124 0.000776 df H 9.673521 28.936535 20.844300 -0.000073 0.000214 -0.000375 df H 12.135080 30.849917 22.163177 -0.000191 -0.000056 0.000082 df H 22.536810 32.732046 16.223520 0.000099 -0.000010 -0.000277 df H 25.166754 32.363513 18.340560 -0.000125 -0.000280 0.000553 df H 22.418638 34.105284 19.334871 -0.000267 0.000450 0.000253 df H 21.314154 32.245743 4.380237 -0.000126 -0.000109 -0.000065 df H 22.645626 29.130076 4.688442 0.000341 0.000033 0.000298 df H 24.379261 31.834290 5.760408 -0.000352 -0.000072 0.000538 df H 8.765202 29.636200 8.421717 0.000266 -0.000129 -0.000110 df H 10.691256 32.212152 7.307054 0.000273 0.000061 -0.000358 df H 11.199106 30.906473 10.409844 -0.000270 -0.000046 0.000640 df H 24.691644 21.035829 1.838798 -0.000118 0.000146 -0.000341 df H 21.830811 19.375355 2.595124 -0.000130 -0.000466 -0.000335 df H 24.476564 19.178815 4.679576 -0.000098 -0.000497 -0.000003 df H 29.021358 30.584273 6.089583 -0.000098 0.000297 -0.000261 df H 30.611437 31.332662 8.993481 0.000154 0.000833 0.000316 df H 27.230668 31.125980 8.937550 -0.000117 0.000235 0.000062 df H 33.315842 28.033441 17.767378 -0.000106 0.000035 0.000012 df H 32.528754 24.738327 17.602563 -0.000184 0.000300 -0.000126 df H 32.182464 26.433097 20.533582 -0.000169 -0.000251 -0.000214 df H 20.092853 21.538170 24.068513 -0.000025 -0.000042 -0.000190 df H 20.267396 24.139721 21.926057 -0.000432 0.000015 0.000402 df H 22.260677 24.082870 24.675083 0.000225 -0.000150 -0.000221 df H 32.147267 21.727032 20.949068 -0.000111 -0.000192 -0.000135 df H 32.524998 18.604995 22.215277 -0.000401 -0.000009 -0.000369 df H 29.439541 20.014589 22.043147 -0.000042 0.000220 0.000072 df H 29.333383 8.844185 16.302340 0.000313 0.000032 -0.000068 df H 27.347722 6.705985 18.040758 -0.000267 0.000048 -0.000017 df H 30.182173 7.935953 19.465795 0.000211 -0.000202 0.000174 df H 26.861464 8.044288 5.501336 0.000288 0.000288 -0.000013 df H 29.477670 9.903742 4.416589 0.000284 -0.000340 0.000121 df H 26.325107 11.188471 4.367817 -0.000321 0.000332 -0.000389 df H 33.287425 22.438846 8.405499 0.000243 0.000123 -0.000013 df H 34.569868 19.504527 7.258783 0.000195 -0.000019 -0.000177 df H 33.237391 19.677550 10.380176 0.000126 -0.000016 0.000121 df H 18.049546 12.813962 1.753235 -0.000004 -0.000226 -0.000321 df H 18.111643 16.141985 2.415913 0.000121 0.000225 -0.000080 df H 16.525325 14.038127 4.535647 -0.000159 0.000121 0.000287 df H 23.773528 4.264367 6.032345 -0.000023 0.000168 0.000283 df H 23.622757 2.540252 8.948879 -0.000324 0.000270 -0.000122 df H 25.198991 5.542776 8.847114 -0.000389 -0.000106 -0.000077 df H 18.970389 3.531339 20.458045 -0.000070 0.000382 -0.000082 df H 19.624007 1.898912 17.551261 -0.000086 -0.000045 -0.000140 df H 17.168815 4.236902 17.660820 0.000292 0.000194 0.000249 df H 22.712408 15.042257 21.848235 0.000283 0.000305 -0.000178 df H 21.675727 13.457794 24.673645 -0.000254 -0.000092 0.000175 df H 20.576104 16.588606 23.956862 0.000099 0.000092 -0.000143 df binding energy -20.8368979Ha -567.00108eV -13075.612kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.1932587Ha Electrostatic = 1.1023685Ha Exchange-correlation = 7.3431683Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3950982Ha ===================== Total DFT-D energy = -18979.0193079Ha Total Energy Binding E Time Iter Ef -18979.019308Ha -20.8368979Ha 265.9m 14 Df binding energy extrapolated to T=0K -20.8368979 Ha -567.00108 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 285 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.819370 11.162965 9.351516 2 S 7.569284 11.635207 11.391329 3 Au 8.380894 9.878540 4.633512 4 S 7.165676 10.306452 2.565105 5 Au 9.547754 12.838747 7.013403 6 Au 11.580273 14.069499 8.546971 7 Au 7.246964 13.384563 5.501898 8 Au 7.752388 8.161063 6.978761 9 Au 5.668743 9.321991 8.476512 10 Au 8.492735 5.920276 5.460581 11 Au 12.353793 11.897952 7.033174 12 Au 14.471429 10.698074 8.354410 13 Au 11.653969 14.216919 5.716803 14 Au 14.319847 10.709128 5.520507 15 Au 7.161258 11.074798 6.982445 16 S 4.207845 8.435848 10.176013 17 S 15.882491 10.377672 3.716806 18 Au 12.696533 8.956720 7.028283 19 Au 11.547436 10.406278 9.370562 20 S 12.618704 11.211567 11.399717 21 Au 10.728046 11.452283 4.666313 22 S 11.758308 12.296808 2.631299 23 Au 12.770665 6.566929 8.526501 24 S 11.155923 16.320691 4.615298 25 S 11.548575 15.654114 10.358383 26 Au 10.506742 6.988168 7.012395 27 S 14.154163 5.787102 10.347666 28 Au 12.871417 6.478706 5.681188 29 S 14.935238 5.866786 4.566558 30 S 16.409379 9.798500 9.483444 31 Au 8.416143 5.742597 8.301163 32 S 6.644455 4.501525 9.390833 33 S 7.361027 4.718283 3.693492 34 S 6.778177 14.912649 3.701152 35 Au 9.527531 8.413192 9.348812 36 S 9.713711 7.111518 11.401504 37 Au 10.915628 8.617730 4.663331 38 S 11.192442 7.344166 2.605266 39 Au 7.122574 13.492249 8.335771 40 Au 5.530631 9.297790 5.637054 41 S 3.956363 7.822359 4.539940 42 S 6.942265 15.615093 9.484358 43 Au 5.420589 6.475197 9.727516 44 Au 5.679736 6.282319 4.159089 45 Au 9.245807 15.629483 9.890038 46 Au 8.963568 15.611659 4.196289 47 Au 15.287892 7.779329 9.868782 48 Au 15.434633 8.129222 4.202388 49 Au 10.994115 5.290635 3.734934 50 S 10.889601 3.131227 4.670460 51 Au 11.039576 3.457180 6.988222 52 Au 10.547442 5.227202 10.270219 53 S 11.327135 3.224399 9.305143 54 Au 13.609617 13.211995 3.766490 55 S 15.498686 14.274237 4.698386 56 Au 15.187953 14.256071 7.023282 57 Au 13.861144 12.855131 10.258694 58 S 15.239539 14.541418 9.351090 59 Au 5.470589 11.490739 3.690562 60 S 3.636957 12.652895 4.610153 61 Au 3.753670 12.372911 6.937278 62 Au 5.534966 11.892799 10.225252 63 S 3.415081 12.269201 9.255244 64 Au 9.993540 9.983860 7.006953 65 C 3.537237 8.398820 2.843717 66 C 6.843942 3.155567 4.515389 67 C 2.602252 8.290188 9.293070 68 C 7.108674 4.032037 11.108219 69 C 2.961719 14.001589 9.664499 70 C 2.143785 11.672217 4.181489 71 C 8.139178 11.595225 1.694452 72 C 7.423143 10.015756 12.238861 73 C 6.202921 15.413364 11.157093 74 C 12.225340 17.201503 9.632677 75 C 11.903248 16.407266 2.937056 76 C 5.638391 16.132587 4.474672 77 C 12.408050 10.802041 1.786612 78 C 15.337947 16.064067 4.313415 79 C 16.957109 14.051658 9.773375 80 C 11.302748 12.136310 12.279213 81 C 16.555013 10.505445 11.176357 82 C 15.139414 4.417118 9.618697 83 C 14.628175 5.269303 2.848917 84 C 17.515408 10.781041 4.464110 85 C 9.597234 7.538305 1.721218 86 C 12.503236 2.342942 4.282971 87 C 10.068666 1.956845 9.732728 88 C 11.182588 7.810626 12.252630 89 H 3.214277 7.526026 2.262566 90 H 4.391975 8.880737 2.356725 91 H 2.706745 9.109310 2.930924 92 H 6.551751 3.331488 5.556243 93 H 7.703849 2.475692 4.482070 94 H 6.005526 2.731911 3.948484 95 H 1.965809 7.590536 9.849263 96 H 2.740919 7.942054 8.264371 97 H 2.152250 9.289780 9.287999 98 H 7.794250 3.178619 11.059387 99 H 6.186405 3.731151 11.620295 100 H 7.584361 4.860717 11.642693 101 H 2.888805 14.084248 10.756619 102 H 1.982812 14.201942 9.209463 103 H 3.704765 14.704537 9.273141 104 H 2.166648 10.689540 4.663551 105 H 2.102931 11.563612 3.090696 106 H 1.271815 12.238085 4.532228 107 H 7.555672 11.925418 0.825130 108 H 9.080097 11.138005 1.363669 109 H 8.362208 12.447013 2.346095 110 H 8.406286 9.770207 12.660902 111 H 7.116737 9.222748 11.548559 112 H 6.686367 10.124123 13.044670 113 H 6.599683 14.537622 11.681286 114 H 5.119007 15.312555 11.030329 115 H 6.421608 16.325073 11.728248 116 H 11.925966 17.321053 8.585117 117 H 13.317673 17.126033 9.705406 118 H 11.863433 18.047739 10.231573 119 H 11.278965 17.063712 2.317921 120 H 11.983549 15.414972 2.481017 121 H 12.900949 16.845981 3.048276 122 H 4.638345 15.682802 4.456581 123 H 5.657569 17.045937 3.866726 124 H 5.926312 16.355001 5.508652 125 H 13.066255 11.131681 0.973050 126 H 11.552367 10.252996 1.373280 127 H 12.952440 10.148992 2.476325 128 H 15.357441 16.184500 3.222469 129 H 16.198875 16.580531 4.759145 130 H 14.409849 16.471159 4.729548 131 H 17.629984 14.834658 9.402091 132 H 17.213475 13.090959 9.314875 133 H 17.030226 13.987792 10.865904 134 H 10.632680 11.397508 12.736508 135 H 10.725044 12.774190 11.602770 136 H 11.779843 12.744106 13.057492 137 H 17.011601 11.497450 11.085769 138 H 17.211488 9.845340 11.755818 139 H 15.578734 10.591264 11.664731 140 H 15.522558 4.680141 8.626827 141 H 14.471791 3.548655 9.546758 142 H 15.971718 4.199526 10.300855 143 H 14.214475 4.256854 2.911182 144 H 15.598911 5.240835 2.337158 145 H 13.930646 5.920684 2.311349 146 H 17.614947 11.874126 4.447998 147 H 18.293586 10.321351 3.841183 148 H 17.588470 10.412911 5.492953 149 H 9.551409 6.780857 0.927772 150 H 9.584269 8.541970 1.278446 151 H 8.744825 7.428657 2.400161 152 H 12.580409 2.256606 3.192180 153 H 12.500624 1.344244 4.735543 154 H 13.334732 2.933111 4.681691 155 H 10.038697 1.868704 10.825931 156 H 10.384577 1.004861 9.287727 157 H 9.085346 2.242072 9.345704 158 H 12.018889 7.960019 11.561588 159 H 11.470301 7.121558 13.056731 160 H 10.888405 8.778312 12.677426 ---------------------------------------------------------------------- Energy is -20.836897895 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.244 4.544 Dihedral: 7 39 9 40 -5.557 -5.496 Dihedral: 40 9 31 10 5.908 5.258 Dihedral: 10 31 23 28 -5.350 -5.341 Dihedral: 28 23 12 14 5.468 4.829 Dihedral: 14 12 6 13 -5.251 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952484 18.89229578658991 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 285 -18979.0193079 -0.0000968 0.001381 0.031056 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623864Ha -20.4414535Ha 1.45E-02 266.0m 1 Ef -18978.617356Ha -20.4349464Ha 1.13E-02 266.0m 2 Ef -18978.624988Ha -20.4425779Ha 2.49E-03 266.1m 3 Ef -18978.624298Ha -20.4418879Ha 1.24E-03 266.1m 4 Ef -18978.624187Ha -20.4417768Ha 8.40E-04 266.2m 5 Ef -18978.624147Ha -20.4417371Ha 5.67E-04 266.2m 6 Ef -18978.624145Ha -20.4417350Ha 9.10E-05 266.3m 7 Ef -18978.624165Ha -20.4417554Ha 3.80E-05 266.3m 8 Ef -18978.624169Ha -20.4417592Ha 1.82E-05 266.4m 9 Ef -18978.624171Ha -20.4417605Ha 1.05E-05 266.4m 10 Ef -18978.624172Ha -20.4417617Ha 5.40E-06 266.5m 11 Ef -18978.624173Ha -20.4417626Ha 2.40E-06 266.5m 12 Ef -18978.624173Ha -20.4417632Ha 9.91E-07 266.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16930Ha -4.607eV Energy of Lowest Unoccupied Molecular Orbital: -0.11529Ha -3.137eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.663603 21.093172 17.670478 -0.000149 0.000418 -0.000472 df S 14.299621 21.981428 21.526158 0.000048 0.000593 0.000316 df Au 15.837257 18.672940 8.761147 0.000543 -0.000215 0.000103 df S 13.544876 19.481934 4.846888 0.000248 -0.000012 -0.000843 df Au 18.044705 24.262796 13.252737 -0.000358 -0.000376 -0.000577 df Au 21.882749 26.590139 16.150175 -0.000011 0.002389 0.000834 df Au 13.696159 25.292571 10.395839 -0.000240 0.002269 0.000280 df Au 14.648127 15.423624 13.187804 0.000004 -0.000288 -0.000200 df Au 10.713619 17.619727 16.016174 -0.001496 -0.001015 -0.000032 df Au 16.048598 11.191584 10.319142 -0.001832 -0.001217 -0.000039 df Au 23.347114 22.484863 13.293050 -0.000294 -0.000249 -0.000155 df Au 27.346120 20.213434 15.790131 -0.001826 0.000053 0.000205 df Au 22.024316 26.865175 10.799573 0.000265 -0.002376 0.000191 df Au 27.060551 20.232208 10.438306 0.002160 -0.001117 -0.000058 df Au 13.532051 20.930640 13.195762 -0.000336 -0.000008 -0.000010 df S 7.943065 15.941457 19.216559 -0.000531 0.000025 -0.000113 df S 30.025760 19.615328 7.034915 -0.000299 -0.000731 -0.000202 df Au 23.994560 16.922951 13.280324 -0.000249 -0.000009 -0.000227 df Au 21.821975 19.664172 17.704834 0.000185 0.000677 -0.000136 df S 23.839175 21.191441 21.537290 -0.000051 0.000074 0.000421 df Au 20.276624 21.641525 8.821308 -0.000378 -0.000128 -0.000105 df S 22.225287 23.230741 4.977131 -0.000260 -0.000379 0.000130 df Au 24.133532 12.406328 16.113946 0.001952 -0.001332 0.000203 df S 21.080756 30.837621 8.716889 0.000850 -0.000085 -0.000885 df S 21.830078 29.595499 19.566420 0.001027 -0.000212 -0.000227 df Au 19.854124 13.202579 13.255972 0.000412 -0.000126 -0.000120 df S 26.758439 10.925258 19.544040 0.000376 -0.000063 0.000197 df Au 24.324327 12.239405 10.738415 -0.002178 0.001581 0.000449 df S 28.222986 11.091705 8.626361 0.000394 -0.000391 0.000959 df S 31.009837 18.515164 17.922043 -0.000051 -0.000580 -0.000255 df Au 15.904438 10.854529 15.688549 0.001878 0.001470 -0.000308 df S 12.556256 8.509776 17.745690 -0.000046 0.000140 -0.000441 df S 13.906937 8.905699 6.989911 -0.000427 -0.000007 -0.000218 df S 12.797203 28.189111 7.007159 -0.000311 -0.000157 0.000031 df Au 18.001393 15.897363 17.667509 -0.000102 0.000413 -0.000036 df S 18.362822 13.437419 21.546368 -0.000754 -0.000618 -0.000149 df Au 20.625468 16.283591 8.813930 -0.000333 -0.000485 0.000700 df S 21.143384 13.878372 4.926050 0.000001 -0.000035 0.000053 df Au 13.464249 25.496203 15.754887 0.000510 -0.001459 0.000590 df Au 10.449991 17.570158 10.650740 0.001391 0.000799 -0.000302 df S 7.478323 14.782089 8.577913 0.000264 0.000522 -0.000275 df S 13.122613 29.502423 17.928300 0.000578 0.000017 0.000148 df Au 10.236913 12.235770 18.376653 0.000503 0.000190 0.000182 df Au 10.730569 11.864374 7.863746 0.000532 -0.000185 -0.000275 df Au 17.479207 29.541364 18.691795 -0.000361 -0.000309 -0.000247 df Au 16.931958 29.503508 7.930996 -0.000334 -0.000234 -0.000047 df Au 28.896005 14.693842 18.641116 -0.000326 -0.000822 -0.000007 df Au 29.176051 15.366967 7.943880 -0.000102 0.001101 -0.000495 df Au 20.776320 9.996449 7.059092 -0.000153 0.000056 -0.000006 df S 20.584605 5.915498 8.825807 -0.000203 0.000200 -0.000093 df Au 20.865480 6.527592 13.208305 -0.000370 0.000821 -0.000246 df Au 19.936570 9.874983 19.408466 0.000446 0.000402 0.000192 df S 21.398775 6.085751 17.587418 -0.000146 0.000106 0.000285 df Au 25.721070 24.966927 7.121439 0.000177 0.000061 0.000213 df S 29.290845 26.980268 8.879339 -0.000618 -0.000301 0.000009 df Au 28.704097 26.944108 13.272942 0.000096 0.000490 -0.000042 df Au 26.193812 24.294393 19.383240 -0.000099 -0.000102 -0.000165 df S 28.802895 27.478327 17.669920 0.000234 -0.000098 -0.000109 df Au 10.338698 21.717568 6.976137 0.000168 -0.000068 -0.000117 df S 6.867624 23.909546 8.709561 -0.000125 0.000056 0.000133 df Au 7.088717 23.384926 13.106338 -0.000249 0.000092 -0.000009 df Au 10.457030 22.468840 19.320105 0.000049 -0.000257 0.000096 df S 6.451373 23.191120 17.488695 -0.000142 0.000286 -0.000045 df Au 18.884773 18.865343 13.241252 0.000141 0.000261 0.000228 df C 6.692702 15.868965 5.371243 0.000284 -0.000383 0.000795 df C 12.934272 5.955863 8.555399 0.000123 -0.000005 -0.000157 df C 4.911411 15.668235 17.539033 -0.000144 -0.000050 0.000256 df C 13.432090 7.631553 20.997195 0.000318 -0.000046 0.000353 df C 5.604158 26.467267 18.259799 0.000133 -0.000088 -0.000133 df C 4.051188 22.048191 7.901384 0.000130 -0.000182 0.000003 df C 15.386344 21.919634 3.208293 -0.000339 -0.000695 0.000307 df C 14.023718 18.916122 23.126538 0.000067 -0.000342 0.000467 df C 11.728407 29.120926 21.088494 -0.000058 -0.000319 -0.000240 df C 23.108239 32.515936 18.179960 0.000263 0.000692 -0.000036 df C 22.486128 31.000467 5.544648 -0.000174 0.000007 0.000270 df C 10.646806 30.488881 8.479719 0.000155 -0.000319 0.000001 df C 23.453924 20.403912 3.382412 -0.000015 -0.000000 0.000152 df C 28.974630 30.363106 8.152290 -0.000243 -0.000008 0.000091 df C 32.048679 26.545659 18.465503 -0.000223 -0.000135 -0.000087 df C 21.351596 22.941448 23.198131 0.000545 -0.000629 -0.000335 df C 31.273435 19.846857 21.125512 -0.000305 0.000170 0.000435 df C 28.611274 8.338604 18.153183 -0.000411 0.000579 0.000739 df C 27.641635 9.969498 5.378269 0.000212 -0.000101 -0.001183 df C 33.106384 20.377206 8.456743 -0.000061 0.000211 -0.000056 df C 18.127546 14.246271 3.255619 0.000801 -0.000028 0.000246 df C 23.637728 4.428919 8.095936 0.001126 -0.000196 -0.000091 df C 19.016926 3.693691 18.389986 0.000042 0.000162 -0.000148 df C 21.141378 14.762809 23.152555 0.000431 -0.000105 0.000253 df H 6.070706 14.220762 4.275167 0.000063 -0.000383 -0.000301 df H 8.313650 16.767459 4.446342 0.000196 0.000271 -0.000545 df H 5.131911 17.224237 5.530277 -0.000516 0.000051 0.000096 df H 12.388660 6.294756 10.523184 0.000274 0.000121 -0.000110 df H 14.558530 4.669944 8.488055 -0.000542 -0.000092 -0.000136 df H 11.345480 5.153437 7.492116 0.000080 -0.000086 -0.000045 df H 3.707554 14.344262 18.585718 -0.000100 0.000176 -0.000011 df H 5.180378 15.015826 15.594456 -0.000014 0.000499 0.000393 df H 4.062582 17.557862 17.532606 0.000493 -0.000339 -0.000097 df H 14.742840 6.029450 20.909123 -0.000207 -0.000430 0.000109 df H 11.689916 7.048200 21.958492 0.000083 -0.000049 -0.000439 df H 14.313535 9.207557 22.009251 -0.000147 0.000410 0.000487 df H 5.466870 26.623993 20.324318 0.000057 0.000093 0.000512 df H 3.754505 26.851023 17.400689 -0.000363 0.000054 -0.000323 df H 7.011952 27.792522 17.519786 0.000125 0.000112 -0.000124 df H 4.099767 20.191348 8.812186 -0.000344 0.000309 0.000243 df H 3.973101 21.842046 5.839846 -0.000027 -0.000500 -0.000004 df H 2.399177 23.111632 8.563589 0.000259 0.000026 -0.000013 df H 14.284425 22.550330 1.567283 -0.000186 -0.000020 -0.000461 df H 17.165146 21.057989 2.580416 0.000497 -0.000142 -0.000021 df H 15.808364 23.527006 4.442742 0.000062 0.000553 -0.000117 df H 15.881379 18.450992 23.920196 -0.000009 -0.000090 -0.000066 df H 13.444764 17.421824 21.818931 0.000302 0.000015 0.000006 df H 12.633006 19.119182 24.649622 0.000181 0.000258 -0.000223 df H 12.491120 27.474659 22.083290 -0.000010 -0.000063 0.000697 df H 9.680599 28.917483 20.851251 -0.000267 0.000308 -0.000405 df H 12.131122 30.850836 22.160715 -0.000155 -0.000034 0.000004 df H 22.538996 32.730490 16.201497 0.000217 -0.000154 0.000106 df H 25.171411 32.370179 18.315020 -0.000430 -0.000356 0.000532 df H 22.426198 34.117214 19.306985 -0.000143 0.000013 0.000051 df H 21.308902 32.250302 4.381100 -0.000335 -0.000004 -0.000126 df H 22.625044 29.126693 4.677226 0.000440 -0.000031 0.000290 df H 24.378169 31.816991 5.750524 -0.000073 -0.000035 0.000563 df H 8.756609 29.637885 8.446908 0.000028 -0.000238 -0.000183 df H 10.679032 32.217955 7.335203 0.000260 0.000088 -0.000379 df H 11.196125 30.904647 10.433041 -0.000193 -0.000046 0.000576 df H 24.689310 21.026917 1.838812 -0.000208 0.000158 -0.000238 df H 21.834690 19.362045 2.612299 -0.000153 -0.000424 -0.000237 df H 24.488962 19.174680 4.685091 -0.000192 -0.000510 -0.000016 df H 29.014225 30.589448 6.090317 0.000025 0.000209 -0.000409 df H 30.598723 31.341293 8.996424 0.000115 0.000626 0.000277 df H 27.217510 31.123894 8.940048 -0.000206 0.000189 0.000195 df H 33.325384 28.019370 17.759214 0.000075 0.000145 0.000069 df H 32.524996 24.725594 17.603354 -0.000196 0.000163 -0.000151 df H 32.190424 26.430501 20.530909 -0.000066 -0.000202 0.000016 df H 20.083672 21.546749 24.064361 -0.000280 -0.000251 -0.000062 df H 20.261228 24.145015 21.916092 -0.000462 0.000132 0.000275 df H 22.253303 24.094818 24.666431 0.000349 0.000133 -0.000020 df H 32.127448 21.726785 20.958923 0.000135 0.000011 -0.000167 df H 32.521416 18.604501 22.218896 -0.000235 -0.000064 -0.000299 df H 29.425917 19.995069 22.046623 -0.000262 0.000201 0.000132 df H 29.327605 8.840720 16.276981 0.000310 0.000128 -0.000148 df H 27.346647 6.699619 18.018329 -0.000284 0.000048 0.000042 df H 30.189060 7.920041 19.434740 0.000330 -0.000319 0.000266 df H 26.846921 8.061421 5.490930 0.000346 0.000326 0.000009 df H 29.478427 9.905466 4.417187 0.000176 -0.000314 0.000255 df H 26.335584 11.210769 4.359348 -0.000308 0.000344 -0.000461 df H 33.294546 22.442544 8.425728 0.000199 0.000045 -0.000044 df H 34.578716 19.507493 7.284145 -0.000076 0.000051 -0.000037 df H 33.238547 19.681509 10.400704 0.000116 0.000004 -0.000110 df H 18.034142 12.811568 1.759134 -0.000141 -0.000338 -0.000461 df H 18.102463 16.142117 2.415847 -0.000030 0.000393 -0.000127 df H 16.518160 14.044815 4.541578 -0.000167 0.000167 0.000282 df H 23.780645 4.260392 6.035603 -0.000101 0.000202 0.000521 df H 23.636028 2.544477 8.956661 -0.000343 0.000335 -0.000146 df H 25.206185 5.550075 8.844488 -0.000609 -0.000186 -0.000179 df H 18.961524 3.525663 20.455935 0.000019 0.000449 -0.000038 df H 19.612437 1.893820 17.547681 0.000067 -0.000343 -0.000215 df H 17.159123 4.237544 17.660138 0.000184 0.000305 0.000244 df H 22.719171 15.043146 21.844020 0.000093 0.000313 -0.000096 df H 21.685732 13.464807 24.674323 -0.000313 0.000121 0.000059 df H 20.584600 16.592045 23.950586 0.000190 -0.000218 -0.000284 df binding energy -20.8370048Ha -567.00399eV -13075.679kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.2290641Ha Electrostatic = 1.1394687Ha Exchange-correlation = 7.3419100Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3952416Ha ===================== Total DFT-D energy = -18979.0194148Ha Total Energy Binding E Time Iter Ef -18979.019415Ha -20.8370048Ha 266.8m 14 Df binding energy extrapolated to T=0K -20.8370048 Ha -567.00399 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 286 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.817999 11.162026 9.350814 2 S 7.567033 11.632071 11.391152 3 Au 8.380716 9.881294 4.636200 4 S 7.167640 10.309395 2.564863 5 Au 9.548846 12.839319 7.013046 6 Au 11.579852 14.070895 8.546304 7 Au 7.247695 13.384252 5.501241 8 Au 7.751455 8.161830 6.978685 9 Au 5.669403 9.323958 8.475394 10 Au 8.492553 5.922331 5.460655 11 Au 12.354761 11.898477 7.034379 12 Au 14.470943 10.696488 8.355778 13 Au 11.654766 14.216438 5.714888 14 Au 14.319827 10.706423 5.523714 15 Au 7.160853 11.076018 6.982896 16 S 4.203289 8.435856 10.168965 17 S 15.888948 10.379985 3.722717 18 Au 12.697374 8.955240 7.027645 19 Au 11.547692 10.405831 9.368995 20 S 12.615148 11.214027 11.397043 21 Au 10.729927 11.452202 4.668035 22 S 11.761115 12.293179 2.633784 23 Au 12.770915 6.565146 8.527133 24 S 11.155456 16.318566 4.612779 25 S 11.551980 15.661263 10.354104 26 Au 10.506350 6.986504 7.014758 27 S 14.159956 5.781398 10.342260 28 Au 12.871879 6.476814 5.682524 29 S 14.934961 5.869477 4.564874 30 S 16.409699 9.797803 9.483937 31 Au 8.416266 5.743970 8.302023 32 S 6.644484 4.503179 9.390615 33 S 7.359234 4.712693 3.698901 34 S 6.771988 14.917035 3.708029 35 Au 9.525927 8.412522 9.349243 36 S 9.717187 7.110776 11.401847 37 Au 10.914527 8.616906 4.664131 38 S 11.188597 7.344118 2.606753 39 Au 7.124974 13.492010 8.337127 40 Au 5.529897 9.297727 5.636129 41 S 3.957358 7.822345 4.539236 42 S 6.944188 15.612010 9.487248 43 Au 5.417141 6.474891 9.724506 44 Au 5.678372 6.278357 4.161315 45 Au 9.249598 15.632617 9.891272 46 Au 8.960006 15.612584 4.196902 47 Au 15.291107 7.775646 9.864454 48 Au 15.439301 8.131848 4.203720 49 Au 10.994355 5.289893 3.735511 50 S 10.892904 3.130346 4.670416 51 Au 11.041536 3.454253 6.989534 52 Au 10.549979 5.225616 10.270518 53 S 11.323744 3.220441 9.306861 54 Au 13.611004 13.211929 3.768503 55 S 15.500048 14.277343 4.698744 56 Au 15.189554 14.258208 7.023739 57 Au 13.861168 12.856039 10.257169 58 S 15.241836 14.540904 9.350519 59 Au 5.471003 11.492442 3.691613 60 S 3.634190 12.652387 4.608901 61 Au 3.751188 12.374770 6.935575 62 Au 5.533622 11.889998 10.223759 63 S 3.413919 12.272212 9.254619 64 Au 9.993392 9.983109 7.006969 65 C 3.541625 8.397495 2.842339 66 C 6.844522 3.151707 4.527322 67 C 2.599007 8.291273 9.281256 68 C 7.107956 4.038444 11.111237 69 C 2.965593 14.005874 9.662669 70 C 2.143797 11.667400 4.181232 71 C 8.142103 11.599371 1.697756 72 C 7.421032 10.009981 12.238037 73 C 6.206406 15.410131 11.159550 74 C 12.228353 17.206692 9.620421 75 C 11.899146 16.404741 2.934102 76 C 5.634047 16.134021 4.487274 77 C 12.411282 10.797285 1.789895 78 C 15.332714 16.067464 4.314006 79 C 16.959430 14.047358 9.771523 80 C 11.298778 12.140092 12.275922 81 C 16.549189 10.502505 11.179139 82 C 15.140434 4.412599 9.606251 83 C 14.627323 5.275631 2.846058 84 C 17.519144 10.783153 4.475116 85 C 9.592684 7.538802 1.722799 86 C 12.508547 2.343683 4.284185 87 C 10.063324 1.954617 9.731561 88 C 11.187536 7.812142 12.251804 89 H 3.212479 7.525303 2.262321 90 H 4.399394 8.872957 2.352903 91 H 2.715690 9.114674 2.926496 92 H 6.555797 3.331041 5.568629 93 H 7.704042 2.471228 4.491685 94 H 6.003770 2.727081 3.964657 95 H 1.961953 7.590656 9.835138 96 H 2.741338 7.946033 8.252231 97 H 2.149826 9.291220 9.277855 98 H 7.801575 3.190647 11.064631 99 H 6.186037 3.729747 11.619934 100 H 7.574397 4.872429 11.646794 101 H 2.892943 14.088810 10.755166 102 H 1.986799 14.208950 9.208048 103 H 3.710565 14.707169 9.271071 104 H 2.169503 10.684801 4.663208 105 H 2.102475 11.558313 3.090314 106 H 1.269590 12.230149 4.531656 107 H 7.558992 11.933121 0.829371 108 H 9.083404 11.143408 1.365497 109 H 8.365426 12.449955 2.350998 110 H 8.404064 9.763845 12.658023 111 H 7.114663 9.219232 11.546081 112 H 6.685099 10.117435 13.044018 113 H 6.610016 14.538963 11.685974 114 H 5.122752 15.302473 11.034007 115 H 6.419514 16.325559 11.726945 116 H 11.927123 17.320229 8.573463 117 H 13.320137 17.129561 9.691891 118 H 11.867433 18.054052 10.216816 119 H 11.276185 17.066125 2.318378 120 H 11.972658 15.413182 2.475082 121 H 12.900372 16.836827 3.043046 122 H 4.633798 15.683693 4.469911 123 H 5.651100 17.049008 3.881622 124 H 5.924734 16.354035 5.520927 125 H 13.065020 11.126965 0.973057 126 H 11.554420 10.245953 1.382369 127 H 12.959000 10.146804 2.479243 128 H 15.353667 16.187239 3.222857 129 H 16.192147 16.585098 4.760703 130 H 14.402886 16.470055 4.730870 131 H 17.635034 14.827212 9.397771 132 H 17.211487 13.084221 9.315294 133 H 17.034439 13.986419 10.864489 134 H 10.627822 11.402048 12.734311 135 H 10.721780 12.776991 11.597496 136 H 11.775941 12.750429 13.052913 137 H 17.001113 11.497320 11.090984 138 H 17.209592 9.845078 11.757734 139 H 15.571525 10.580935 11.666570 140 H 15.519500 4.678307 8.613407 141 H 14.471223 3.545286 9.534889 142 H 15.975362 4.191105 10.284421 143 H 14.206779 4.265920 2.905675 144 H 15.599312 5.241747 2.337474 145 H 13.936191 5.932484 2.306868 146 H 17.618715 11.876083 4.458703 147 H 18.298268 10.322921 3.854604 148 H 17.589081 10.415006 5.503816 149 H 9.543257 6.779590 0.930894 150 H 9.579411 8.542041 1.278411 151 H 8.741034 7.432196 2.403300 152 H 12.584175 2.254503 3.193903 153 H 12.507647 1.346479 4.739661 154 H 13.338539 2.936973 4.680301 155 H 10.034006 1.865701 10.824815 156 H 10.378455 1.002166 9.285833 157 H 9.080217 2.242412 9.345343 158 H 12.022468 7.960490 11.559358 159 H 11.475595 7.125269 13.057089 160 H 10.892901 8.780132 12.674104 ---------------------------------------------------------------------- Energy is -20.837004758 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.197 4.544 Dihedral: 7 39 9 40 -5.536 -5.496 Dihedral: 40 9 31 10 5.958 5.258 Dihedral: 10 31 23 28 -5.368 -5.341 Dihedral: 28 23 12 14 5.458 4.829 Dihedral: 14 12 6 13 -5.253 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952485 18.89229578658991 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 286 -18979.0194148 -0.0001069 0.001183 0.025742 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623871Ha -20.4414609Ha 1.45E-02 266.9m 1 Ef -18978.617337Ha -20.4349269Ha 1.13E-02 266.9m 2 Ef -18978.624961Ha -20.4425510Ha 2.50E-03 267.0m 3 Ef -18978.624265Ha -20.4418549Ha 1.23E-03 267.0m 4 Ef -18978.624154Ha -20.4417440Ha 8.33E-04 267.1m 5 Ef -18978.624116Ha -20.4417056Ha 5.63E-04 267.1m 6 Ef -18978.624115Ha -20.4417047Ha 9.10E-05 267.2m 7 Ef -18978.624135Ha -20.4417252Ha 3.82E-05 267.2m 8 Ef -18978.624139Ha -20.4417293Ha 1.85E-05 267.3m 9 Ef -18978.624141Ha -20.4417307Ha 1.05E-05 267.3m 10 Ef -18978.624142Ha -20.4417316Ha 6.32E-06 267.4m 11 Ef -18978.624143Ha -20.4417325Ha 2.57E-06 267.4m 12 Ef -18978.624143Ha -20.4417330Ha 1.10E-06 267.5m 13 Ef -18978.624143Ha -20.4417332Ha 6.53E-07 267.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16924Ha -4.605eV Energy of Lowest Unoccupied Molecular Orbital: -0.11531Ha -3.138eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.661452 21.091952 17.669353 -0.000302 0.000521 -0.000460 df S 14.295995 21.976014 21.524805 0.000105 0.000979 -0.000029 df Au 15.837115 18.677687 8.766526 0.000472 -0.000140 0.000376 df S 13.546855 19.484181 4.849216 0.000218 -0.000188 -0.000916 df Au 18.047567 24.263936 13.252108 -0.000191 -0.000276 -0.000533 df Au 21.880543 26.593016 16.147870 -0.000106 0.002293 0.000676 df Au 13.698030 25.291976 10.392236 -0.000283 0.002402 -0.000100 df Au 14.646712 15.427317 13.188442 -0.000053 -0.000146 -0.000207 df Au 10.714222 17.624130 16.014368 -0.001456 -0.001010 -0.000035 df Au 16.045942 11.195859 10.319574 -0.001886 -0.001161 -0.000094 df Au 23.348937 22.487094 13.295289 -0.000174 -0.000329 -0.000100 df Au 27.344152 20.211945 15.792397 -0.001968 0.000075 0.000065 df Au 22.024756 26.866205 10.795507 0.000237 -0.002234 -0.000006 df Au 27.059465 20.227351 10.444712 0.001919 -0.001220 0.000320 df Au 13.532055 20.933393 13.195779 -0.000312 0.000028 0.000105 df S 7.939815 15.942597 19.206316 -0.000039 0.000126 -0.000116 df S 30.033243 19.618355 7.044077 0.000044 -0.000641 -0.000156 df Au 23.996856 16.919360 13.279152 -0.000021 0.000144 -0.000311 df Au 21.822644 19.662071 17.701316 0.000467 0.000755 -0.000005 df S 23.834008 21.194603 21.530003 -0.000016 -0.000155 -0.000137 df Au 20.281486 21.642235 8.823496 -0.000240 0.000020 -0.000209 df S 22.230246 23.226999 4.981561 -0.000351 -0.000358 0.000401 df Au 24.133834 12.402832 16.116088 0.002066 -0.001406 0.000305 df S 21.078906 30.835537 8.713203 0.000893 -0.000146 -0.000787 df S 21.830787 29.604444 19.562109 0.000343 -0.000264 -0.000102 df Au 19.852266 13.199112 13.260928 -0.000001 -0.000307 0.000175 df S 26.767049 10.921085 19.537537 0.000381 -0.000160 0.000043 df Au 24.326605 12.232799 10.742186 -0.001905 0.001407 0.000396 df S 28.222279 11.095372 8.621688 0.000293 -0.000259 0.000618 df S 31.011812 18.517295 17.921896 0.000018 -0.000636 -0.000339 df Au 15.903061 10.858494 15.691100 0.001996 0.001574 -0.000374 df S 12.555846 8.512514 17.746364 -0.000115 0.000317 -0.000829 df S 13.904053 8.900705 6.997761 -0.000280 0.000148 -0.000264 df S 12.789987 28.194039 7.015615 -0.000294 -0.000153 0.000493 df Au 17.998143 15.895834 17.668662 -0.000219 0.000299 -0.000019 df S 18.368897 13.436524 21.546559 -0.000931 -0.000520 -0.000268 df Au 20.625576 16.283386 8.814606 -0.000230 -0.000474 0.000459 df S 21.137973 13.877723 4.930712 0.000125 -0.000027 0.000504 df Au 13.468768 25.495136 15.755430 0.000576 -0.001468 0.000563 df Au 10.448564 17.570026 10.649993 0.001324 0.000737 -0.000302 df S 7.477282 14.782837 8.576836 0.000358 0.000455 -0.000192 df S 13.123373 29.496414 17.932677 0.000131 -0.000204 0.000413 df Au 10.233512 12.235522 18.374702 0.000568 0.000051 0.000294 df Au 10.725225 11.860405 7.865582 0.000373 -0.000061 -0.000317 df Au 17.484005 29.544170 18.696108 0.000414 -0.000355 0.000030 df Au 16.928713 29.502447 7.928726 -0.000341 -0.000384 -0.000200 df Au 28.901511 14.692922 18.633827 -0.000290 -0.000656 -0.000026 df Au 29.182108 15.368286 7.944132 -0.000069 0.000918 -0.000503 df Au 20.777623 9.994124 7.061553 -0.000047 0.000039 -0.000002 df S 20.591152 5.912569 8.826390 -0.000336 0.000233 -0.000367 df Au 20.871120 6.519051 13.211669 -0.000246 0.000754 0.000029 df Au 19.939557 9.870550 19.408445 0.000613 0.000191 0.000069 df S 21.392029 6.077352 17.590964 -0.000463 0.000075 0.000401 df Au 25.722494 24.968857 7.125365 -0.000201 0.000111 0.000186 df S 29.294615 26.986184 8.881019 -0.000228 -0.000090 0.000085 df Au 28.707050 26.948852 13.274883 0.000062 0.000546 0.000205 df Au 26.195101 24.296280 19.380521 0.000024 -0.000123 -0.000188 df S 28.806582 27.478949 17.669754 -0.000152 -0.000084 -0.000379 df Au 10.338197 21.719361 6.979171 0.000070 -0.000025 0.000056 df S 6.862655 23.910127 8.705690 -0.000097 0.000054 0.000102 df Au 7.084358 23.390680 13.102020 -0.000243 0.000172 -0.000274 df Au 10.455157 22.464815 19.316544 0.000102 -0.000337 0.000073 df S 6.449930 23.195897 17.486796 -0.000222 0.000338 0.000286 df Au 18.885189 18.863952 13.240316 0.000024 0.000194 0.000080 df C 6.696824 15.869714 5.368923 0.000340 -0.000415 0.001161 df C 12.936549 5.951959 8.572305 -0.000057 -0.000239 -0.000038 df C 4.908973 15.669075 17.521136 -0.000632 -0.000205 0.000068 df C 13.430512 7.640354 21.001999 0.000503 -0.000050 0.000728 df C 5.610799 26.473091 18.258201 0.000166 -0.000207 -0.000304 df C 4.051024 22.041127 7.899990 0.000285 -0.000107 0.000181 df C 15.390656 21.924202 3.215393 -0.000290 -0.000745 0.000362 df C 14.020066 18.907153 23.125679 0.000026 -0.001013 0.000880 df C 11.732901 29.115933 21.092303 0.000010 -0.000329 -0.000190 df C 23.109951 32.520712 18.161796 0.000451 0.001357 -0.000203 df C 22.479485 30.998519 5.539295 -0.000322 -0.000027 0.000415 df C 10.643454 30.490356 8.497350 0.000222 -0.000364 -0.000117 df C 23.459025 20.398491 3.386844 0.000183 -0.000349 -0.000247 df C 28.968911 30.368285 8.152987 -0.000353 0.000547 0.000169 df C 32.053055 26.539958 18.464058 -0.000198 -0.000177 -0.000208 df C 21.344471 22.946702 23.191324 0.000322 -0.000534 -0.000114 df C 31.265888 19.843998 21.128680 -0.000551 0.000146 0.000204 df C 28.611680 8.335253 18.134996 -0.000385 0.000477 0.000667 df C 27.639580 9.977545 5.375002 0.000122 -0.000077 -0.000928 df C 33.109027 20.378653 8.473070 -0.000003 0.000208 -0.000050 df C 18.120537 14.247533 3.259568 0.000603 -0.000013 -0.000006 df C 23.646209 4.429159 8.097064 0.001098 -0.000186 -0.000145 df C 19.007812 3.687663 18.388205 0.000039 0.000208 -0.000327 df C 21.148715 14.765213 23.151142 0.000793 0.000099 0.000557 df H 6.063250 14.222922 4.275672 -0.000011 -0.000609 -0.000462 df H 8.323400 16.755487 4.440430 0.000310 0.000374 -0.000688 df H 5.145539 17.237406 5.523366 -0.000665 0.000288 0.000006 df H 12.393006 6.296653 10.539633 0.000191 0.000214 -0.000129 df H 14.562145 4.666978 8.503606 -0.000414 -0.000240 -0.000242 df H 11.346797 5.145883 7.513882 0.000164 -0.000065 0.000032 df H 3.705382 14.343217 18.565485 -0.000065 0.000220 0.000066 df H 5.184619 15.019692 15.576005 0.000108 0.000444 0.000234 df H 4.060259 17.559096 17.517522 0.000473 -0.000204 -0.000001 df H 14.751155 6.047439 20.916860 -0.000376 -0.000202 0.000108 df H 11.690129 7.046863 21.959828 0.000186 -0.000045 -0.000429 df H 14.299609 9.221637 22.014837 -0.000261 0.000174 0.000418 df H 5.474080 26.627671 20.322969 0.000061 0.000012 0.000515 df H 3.761510 26.862410 17.400779 -0.000364 0.000089 -0.000278 df H 7.021084 27.796741 17.519588 0.000137 0.000183 -0.000129 df H 4.105592 20.182993 8.808133 -0.000359 0.000243 0.000186 df H 3.971595 21.836494 5.838104 -0.000050 -0.000504 -0.000057 df H 2.394511 23.097414 8.563088 0.000126 0.000000 -0.000050 df H 14.289311 22.562134 1.576710 -0.000164 0.000082 -0.000445 df H 17.169318 21.063823 2.584568 0.000599 -0.000127 -0.000079 df H 15.813359 23.528038 4.454016 0.000008 0.000544 -0.000180 df H 15.877993 18.440707 23.914791 -0.000356 -0.000044 -0.000231 df H 13.440121 17.416749 21.815870 0.000466 0.000310 0.000184 df H 12.631838 19.108909 24.650363 0.000339 0.000169 -0.000318 df H 12.506204 27.476908 22.089148 -0.000010 0.000164 0.000463 df H 9.685993 28.901808 20.858525 -0.000221 0.000385 -0.000403 df H 12.127991 30.851034 22.157518 -0.000164 -0.000210 -0.000200 df H 22.534859 32.726344 16.185020 0.000306 -0.000283 0.000343 df H 25.172636 32.371382 18.291083 -0.000602 -0.000367 0.000459 df H 22.432131 34.124015 19.286170 -0.000054 -0.000364 -0.000091 df H 21.304308 32.256311 4.382118 -0.000433 -0.000012 -0.000123 df H 22.606375 29.126742 4.666034 0.000522 0.000021 0.000264 df H 24.377220 31.803896 5.739933 0.000103 -0.000033 0.000487 df H 8.753055 29.638666 8.468467 -0.000129 -0.000279 -0.000263 df H 10.670139 32.221761 7.356215 0.000191 0.000104 -0.000332 df H 11.200800 30.903128 10.449063 -0.000034 -0.000056 0.000559 df H 24.688518 21.021728 1.839610 -0.000335 0.000138 -0.000049 df H 21.837650 19.355281 2.625393 -0.000021 -0.000265 -0.000039 df H 24.497738 19.172383 4.688759 -0.000327 -0.000445 -0.000098 df H 29.011891 30.591903 6.090960 0.000150 0.000074 -0.000404 df H 30.590770 31.345916 8.998463 -0.000176 0.000200 0.000133 df H 27.210225 31.122944 8.941392 -0.000049 0.000039 0.000242 df H 33.335496 28.006230 17.750755 0.000313 0.000265 0.000121 df H 32.521316 24.713551 17.609508 -0.000163 -0.000048 -0.000177 df H 32.197607 26.433992 20.530300 0.000014 -0.000129 0.000178 df H 20.075234 21.552277 24.057507 -0.000445 -0.000421 0.000033 df H 20.257417 24.148337 21.904520 -0.000376 0.000152 0.000157 df H 22.245480 24.103330 24.658379 0.000399 0.000342 0.000130 df H 32.112998 21.728416 20.967212 0.000368 0.000234 -0.000187 df H 32.520067 18.605477 22.221407 0.000021 -0.000210 -0.000111 df H 29.416166 19.980681 22.048765 -0.000535 0.000182 0.000238 df H 29.318477 8.843323 16.257049 0.000215 0.000284 -0.000101 df H 27.344074 6.698630 18.002979 -0.000273 0.000118 0.000135 df H 30.194222 7.911077 19.408998 0.000314 -0.000397 0.000304 df H 26.836392 8.073191 5.481772 0.000442 0.000461 -0.000057 df H 29.476477 9.907520 4.415755 -0.000074 -0.000239 0.000322 df H 26.343231 11.225453 4.353654 -0.000013 0.000164 -0.000386 df H 33.296264 22.443596 8.441281 0.000079 -0.000096 -0.000098 df H 34.583231 19.508147 7.304516 -0.000270 0.000091 0.000053 df H 33.235499 19.683073 10.416959 0.000061 -0.000001 -0.000284 df H 18.021888 12.810934 1.765488 -0.000255 -0.000322 -0.000431 df H 18.095120 16.143002 2.419056 -0.000160 0.000415 -0.000086 df H 16.513453 14.049846 4.548077 0.000016 0.000223 0.000156 df H 23.785413 4.254043 6.037232 -0.000130 0.000220 0.000602 df H 23.649364 2.547206 8.963873 -0.000318 0.000238 -0.000098 df H 25.214669 5.555579 8.838454 -0.000515 -0.000127 -0.000192 df H 18.953629 3.517501 20.454048 0.000120 0.000470 -0.000050 df H 19.603741 1.888019 17.545307 0.000175 -0.000408 -0.000173 df H 17.150219 4.234175 17.659505 0.000150 0.000369 0.000262 df H 22.723769 15.043611 21.840045 -0.000157 0.000259 0.000002 df H 21.694655 13.470431 24.674283 -0.000331 0.000284 -0.000035 df H 20.591238 16.594787 23.945743 0.000250 -0.000454 -0.000383 df binding energy -20.8371235Ha -567.00722eV -13075.754kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.2633683Ha Electrostatic = 1.1735900Ha Exchange-correlation = 7.3421229Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3953903Ha ===================== Total DFT-D energy = -18979.0195335Ha Total Energy Binding E Time Iter Ef -18979.019534Ha -20.8371235Ha 267.7m 15 Df binding energy extrapolated to T=0K -20.8371235 Ha -567.00722 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 287 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.816861 11.161380 9.350219 2 S 7.565115 11.629206 11.390436 3 Au 8.380640 9.883806 4.639046 4 S 7.168687 10.310585 2.566094 5 Au 9.550361 12.839922 7.012714 6 Au 11.578685 14.072418 8.545085 7 Au 7.248685 13.383937 5.499334 8 Au 7.750706 8.163785 6.979023 9 Au 5.669722 9.326288 8.474439 10 Au 8.491147 5.924594 5.460883 11 Au 12.355725 11.899658 7.035564 12 Au 14.469902 10.695701 8.356976 13 Au 11.654999 14.216983 5.712736 14 Au 14.319252 10.703853 5.527104 15 Au 7.160855 11.077475 6.982905 16 S 4.201569 8.436459 10.163545 17 S 15.892908 10.381586 3.727565 18 Au 12.698589 8.953340 7.027025 19 Au 11.548046 10.404720 9.367133 20 S 12.612414 11.215701 11.393187 21 Au 10.732500 11.452578 4.669193 22 S 11.763739 12.291199 2.636128 23 Au 12.771075 6.563296 8.528267 24 S 11.154477 16.317464 4.610828 25 S 11.552355 15.665997 10.351822 26 Au 10.505366 6.984669 7.017381 27 S 14.164512 5.779189 10.338820 28 Au 12.873085 6.473318 5.684520 29 S 14.934587 5.871418 4.562401 30 S 16.410744 9.798931 9.483859 31 Au 8.415538 5.746067 8.303373 32 S 6.644268 4.504629 9.390971 33 S 7.357708 4.710050 3.703056 34 S 6.768170 14.919643 3.712504 35 Au 9.524207 8.411713 9.349853 36 S 9.720402 7.110302 11.401948 37 Au 10.914585 8.616797 4.664489 38 S 11.185733 7.343775 2.609220 39 Au 7.127365 13.491445 8.337415 40 Au 5.529142 9.297658 5.635733 41 S 3.956807 7.822741 4.538666 42 S 6.944590 15.608830 9.489564 43 Au 5.415341 6.474759 9.723474 44 Au 5.675545 6.276256 4.162286 45 Au 9.252137 15.634101 9.893554 46 Au 8.958289 15.612023 4.195701 47 Au 15.294021 7.775159 9.860597 48 Au 15.442506 8.132547 4.203854 49 Au 10.995045 5.288663 3.736813 50 S 10.896368 3.128797 4.670724 51 Au 11.044521 3.449733 6.991314 52 Au 10.551559 5.223270 10.270507 53 S 11.320174 3.215996 9.308737 54 Au 13.611758 13.212950 3.770581 55 S 15.502043 14.280473 4.699633 56 Au 15.191117 14.260718 7.024766 57 Au 13.861851 12.857038 10.255730 58 S 15.243787 14.541234 9.350431 59 Au 5.470738 11.493391 3.693218 60 S 3.631561 12.652695 4.606853 61 Au 3.748881 12.377815 6.933291 62 Au 5.532631 11.887868 10.221875 63 S 3.413156 12.274740 9.253614 64 Au 9.993611 9.982373 7.006473 65 C 3.543807 8.397891 2.841112 66 C 6.845727 3.149641 4.536269 67 C 2.597716 8.291717 9.271786 68 C 7.107121 4.043101 11.113779 69 C 2.969107 14.008957 9.661824 70 C 2.143710 11.663662 4.180495 71 C 8.144384 11.601788 1.701513 72 C 7.419099 10.005234 12.237582 73 C 6.208784 15.407488 11.161566 74 C 12.229259 17.209219 9.610809 75 C 11.895631 16.403710 2.931268 76 C 5.632274 16.134802 4.496604 77 C 12.413981 10.794417 1.792241 78 C 15.329687 16.070205 4.314375 79 C 16.961746 14.044341 9.770759 80 C 11.295007 12.142872 12.272320 81 C 16.545195 10.500992 11.180816 82 C 15.140649 4.410826 9.596627 83 C 14.626236 5.279889 2.844328 84 C 17.520542 10.783919 4.483756 85 C 9.588975 7.539470 1.724889 86 C 12.513035 2.343810 4.284782 87 C 10.058501 1.951427 9.730619 88 C 11.191418 7.813414 12.251057 89 H 3.208534 7.526446 2.262588 90 H 4.404554 8.866622 2.349774 91 H 2.722902 9.121642 2.922839 92 H 6.558097 3.332045 5.577334 93 H 7.705956 2.469658 4.499915 94 H 6.004466 2.723084 3.976175 95 H 1.960804 7.590104 9.824432 96 H 2.743582 7.948079 8.242467 97 H 2.148596 9.291874 9.269873 98 H 7.805975 3.200167 11.068726 99 H 6.186150 3.729039 11.620640 100 H 7.567027 4.879880 11.649750 101 H 2.896759 14.090757 10.754452 102 H 1.990505 14.214975 9.208096 103 H 3.715398 14.709402 9.270967 104 H 2.172586 10.680380 4.661063 105 H 2.101677 11.555375 3.089392 106 H 1.267121 12.222625 4.531391 107 H 7.561578 11.939367 0.834359 108 H 9.085612 11.146495 1.367695 109 H 8.368069 12.450502 2.356964 110 H 8.402272 9.758402 12.655162 111 H 7.112206 9.216547 11.544461 112 H 6.684481 10.111999 13.044410 113 H 6.617998 14.540154 11.689074 114 H 5.125607 15.294178 11.037856 115 H 6.417856 16.325664 11.725254 116 H 11.924934 17.318035 8.564744 117 H 13.320785 17.130198 9.679224 118 H 11.870573 18.057651 10.205802 119 H 11.273754 17.069305 2.318917 120 H 11.962779 15.413208 2.469159 121 H 12.899869 16.829897 3.037442 122 H 4.631917 15.684106 4.481320 123 H 5.646394 17.051022 3.892741 124 H 5.927208 16.353231 5.529406 125 H 13.064601 11.124219 0.973480 126 H 11.555986 10.242374 1.389298 127 H 12.963645 10.145588 2.481185 128 H 15.352432 16.188538 3.223197 129 H 16.187938 16.587544 4.761781 130 H 14.399031 16.469553 4.731581 131 H 17.640385 14.820259 9.393295 132 H 17.209539 13.077848 9.318551 133 H 17.038240 13.988266 10.864167 134 H 10.623356 11.404974 12.730685 135 H 10.719764 12.778749 11.591373 136 H 11.771801 12.754933 13.048652 137 H 16.993467 11.498183 11.095371 138 H 17.208879 9.845594 11.759062 139 H 15.566365 10.573321 11.667704 140 H 15.514670 4.679685 8.602860 141 H 14.469861 3.544762 9.526766 142 H 15.978094 4.186362 10.270799 143 H 14.201207 4.272149 2.900829 144 H 15.598280 5.242834 2.336717 145 H 13.940237 5.940254 2.303854 146 H 17.619624 11.876639 4.466933 147 H 18.300658 10.323267 3.865383 148 H 17.587468 10.415834 5.512417 149 H 9.536772 6.779254 0.934256 150 H 9.575525 8.542509 1.280110 151 H 8.738543 7.434858 2.406739 152 H 12.586698 2.251143 3.194766 153 H 12.514704 1.347924 4.743477 154 H 13.343028 2.939886 4.677108 155 H 10.029829 1.861381 10.823816 156 H 10.373853 0.999096 9.284577 157 H 9.075505 2.240629 9.345007 158 H 12.024900 7.960736 11.557254 159 H 11.480317 7.128245 13.057068 160 H 10.896414 8.781583 12.671542 ---------------------------------------------------------------------- Energy is -20.837123462 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.163 4.544 Dihedral: 7 39 9 40 -5.510 -5.496 Dihedral: 40 9 31 10 5.995 5.258 Dihedral: 10 31 23 28 -5.410 -5.341 Dihedral: 28 23 12 14 5.470 4.829 Dihedral: 14 12 6 13 -5.279 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952484 18.89229578658991 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 287 -18979.0195335 -0.0001187 0.001357 0.042951 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623641Ha -20.4412309Ha 1.45E-02 267.8m 1 Ef -18978.617296Ha -20.4348855Ha 1.13E-02 267.9m 2 Ef -18978.624939Ha -20.4425290Ha 2.50E-03 267.9m 3 Ef -18978.624248Ha -20.4418375Ha 1.24E-03 268.0m 4 Ef -18978.624134Ha -20.4417239Ha 8.40E-04 268.0m 5 Ef -18978.624093Ha -20.4416833Ha 5.60E-04 268.1m 6 Ef -18978.624091Ha -20.4416811Ha 9.11E-05 268.1m 7 Ef -18978.624111Ha -20.4417011Ha 3.85E-05 268.2m 8 Ef -18978.624116Ha -20.4417055Ha 1.89E-05 268.2m 9 Ef -18978.624117Ha -20.4417069Ha 1.06E-05 268.3m 10 Ef -18978.624118Ha -20.4417077Ha 6.41E-06 268.3m 11 Ef -18978.624119Ha -20.4417085Ha 2.61E-06 268.4m 12 Ef -18978.624119Ha -20.4417090Ha 1.16E-06 268.4m 13 Ef -18978.624119Ha -20.4417091Ha 6.84E-07 268.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16920Ha -4.604eV Energy of Lowest Unoccupied Molecular Orbital: -0.11533Ha -3.138eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.659036 21.090410 17.669973 -0.000425 0.000621 -0.000375 df S 14.291705 21.967620 21.524132 0.000175 0.001014 -0.000278 df Au 15.836027 18.683448 8.770188 0.000312 -0.000092 0.000528 df S 13.550318 19.490150 4.850699 0.000103 -0.000417 -0.000754 df Au 18.051295 24.266332 13.253106 0.000005 -0.000143 -0.000457 df Au 21.879255 26.595090 16.145360 -0.000205 0.001933 0.000291 df Au 13.699518 25.291216 10.391489 -0.000302 0.002368 -0.000320 df Au 14.646674 15.431307 13.188131 -0.000098 0.000059 -0.000219 df Au 10.715442 17.626109 16.011518 -0.001409 -0.001069 -0.000000 df Au 16.043838 11.200221 10.319197 -0.001920 -0.001065 -0.000193 df Au 23.351936 22.489827 13.299563 -0.000063 -0.000334 0.000023 df Au 27.342494 20.208273 15.796681 -0.002043 0.000131 -0.000002 df Au 22.026926 26.868267 10.792313 0.000245 -0.001979 -0.000198 df Au 27.058378 20.223634 10.451503 0.001634 -0.001287 0.000627 df Au 13.532967 20.936183 13.196809 -0.000266 0.000096 0.000181 df S 7.928950 15.943029 19.189101 0.000412 0.000192 -0.000095 df S 30.049784 19.627339 7.059551 0.000423 -0.000259 -0.000169 df Au 23.996710 16.916627 13.278629 0.000111 0.000254 -0.000348 df Au 21.821125 19.660329 17.699612 0.000631 0.000798 0.000132 df S 23.827518 21.200104 21.524020 0.000077 -0.000380 -0.000677 df Au 20.287785 21.641507 8.827036 -0.000090 0.000103 -0.000324 df S 22.235410 23.220209 4.985019 -0.000345 -0.000320 0.000603 df Au 24.134518 12.400680 16.116824 0.002056 -0.001342 0.000358 df S 21.073106 30.831882 8.710739 0.000668 -0.000245 -0.000399 df S 21.838263 29.622243 19.552930 -0.000311 -0.000062 0.000124 df Au 19.850370 13.196564 13.265628 -0.000397 -0.000411 0.000477 df S 26.779277 10.906269 19.524522 0.000268 -0.000242 0.000095 df Au 24.328987 12.227426 10.742787 -0.001580 0.001152 0.000227 df S 28.222863 11.104141 8.615675 0.000146 -0.000008 -0.000007 df S 31.012408 18.515146 17.923896 0.000054 -0.000620 -0.000300 df Au 15.901586 10.862493 15.694842 0.002077 0.001605 -0.000336 df S 12.555138 8.516327 17.747374 -0.000081 0.000350 -0.000956 df S 13.900902 8.886067 7.010791 -0.000016 0.000185 -0.000379 df S 12.775962 28.205150 7.031468 -0.000286 -0.000066 0.000813 df Au 17.995320 15.893049 17.670193 -0.000300 0.000160 0.000035 df S 18.377590 13.436421 21.547224 -0.000771 -0.000246 -0.000259 df Au 20.623773 16.282138 8.815116 -0.000140 -0.000479 0.000220 df S 21.130491 13.877335 4.933774 0.000244 0.000008 0.000866 df Au 13.472780 25.493680 15.757916 0.000580 -0.001500 0.000524 df Au 10.450280 17.571117 10.646923 0.001338 0.000772 -0.000306 df S 7.479476 14.780633 8.575780 0.000440 0.000253 0.000047 df S 13.128931 29.490685 17.938736 -0.000342 -0.000389 0.000644 df Au 10.223807 12.235173 18.367135 0.000564 0.000018 0.000393 df Au 10.720543 11.850122 7.871018 0.000122 0.000102 -0.000319 df Au 17.494235 29.552167 18.700246 0.001184 -0.000397 0.000348 df Au 16.920193 29.506111 7.930842 -0.000210 -0.000471 -0.000344 df Au 28.910397 14.683900 18.623731 -0.000179 -0.000438 -0.000071 df Au 29.194486 15.372691 7.948455 -0.000070 0.000350 -0.000399 df Au 20.778267 9.991862 7.062430 0.000032 0.000003 -0.000026 df S 20.598503 5.910643 8.827881 -0.000289 0.000153 -0.000595 df Au 20.876052 6.512478 13.215430 -0.000137 0.000696 0.000303 df Au 19.942304 9.865566 19.408696 0.000665 -0.000015 -0.000041 df S 21.385983 6.068160 17.593905 -0.000545 0.000078 0.000347 df Au 25.723273 24.968278 7.127890 -0.000652 0.000039 0.000094 df S 29.297419 26.992740 8.880719 0.000226 0.000080 0.000181 df Au 28.708656 26.951285 13.275190 -0.000001 0.000558 0.000433 df Au 26.197348 24.297446 19.377890 0.000183 -0.000172 -0.000199 df S 28.811152 27.477813 17.668479 -0.000539 -0.000029 -0.000581 df Au 10.338051 21.721174 6.981072 -0.000003 -0.000017 0.000204 df S 6.858028 23.907832 8.702135 -0.000002 0.000052 0.000021 df Au 7.081771 23.393832 13.098584 -0.000204 0.000219 -0.000460 df Au 10.452585 22.461969 19.314541 0.000123 -0.000339 0.000065 df S 6.448661 23.201618 17.485547 -0.000250 0.000161 0.000511 df Au 18.884119 18.863427 13.240286 -0.000142 0.000117 -0.000026 df C 6.706850 15.866815 5.363798 0.000232 -0.000265 0.000943 df C 12.938806 5.942427 8.601806 -0.000152 -0.000294 0.000077 df C 4.902068 15.673234 17.490953 -0.000771 -0.000432 -0.000265 df C 13.427180 7.656312 21.007022 -0.000037 0.000361 0.000057 df C 5.619754 26.482719 18.254050 -0.000041 -0.000122 -0.000286 df C 4.051277 22.030294 7.899481 0.000373 0.000044 0.000316 df C 15.396132 21.935432 3.223114 -0.000078 -0.000369 0.000149 df C 14.014497 18.896103 23.121414 0.000047 -0.001161 0.000888 df C 11.742249 29.109514 21.097821 0.000153 -0.000393 -0.000356 df C 23.116984 32.529976 18.131184 0.000391 0.001535 -0.000368 df C 22.469127 30.991448 5.533213 -0.000493 -0.000057 0.000508 df C 10.632510 30.493678 8.528895 0.000338 -0.000093 0.000044 df C 23.465313 20.388498 3.395115 0.000287 -0.000478 -0.000475 df C 28.957313 30.374507 8.154293 -0.000257 0.000918 -0.000037 df C 32.058160 26.530702 18.459915 -0.000047 -0.000024 -0.000356 df C 21.335954 22.957859 23.182919 -0.000065 -0.000205 0.000186 df C 31.252451 19.835320 21.133896 -0.000631 -0.000114 -0.000155 df C 28.613806 8.321876 18.102626 -0.000138 0.000076 0.000171 df C 27.638735 9.993821 5.371272 0.000038 0.000300 -0.000061 df C 33.119019 20.383844 8.500595 0.000131 -0.000037 -0.000007 df C 18.109953 14.247327 3.264565 0.000212 0.000004 -0.000248 df C 23.654864 4.432527 8.100636 0.000420 0.000011 0.000004 df C 18.995898 3.683037 18.386114 0.000159 0.000246 -0.000277 df C 21.157892 14.767766 23.146746 0.000702 0.000218 0.000508 df H 6.059563 14.221458 4.276368 -0.000006 -0.000660 -0.000427 df H 8.341611 16.735184 4.433691 0.000338 0.000366 -0.000683 df H 5.168192 17.249092 5.513698 -0.000677 0.000354 -0.000033 df H 12.402659 6.296341 10.570131 0.000067 0.000329 0.000047 df H 14.565231 4.656892 8.529587 -0.000087 -0.000463 -0.000361 df H 11.343505 5.132392 7.553445 -0.000050 -0.000159 -0.000067 df H 3.696668 14.344691 18.530501 -0.000088 0.000139 0.000201 df H 5.184722 15.027364 15.545313 0.000134 0.000352 0.000131 df H 4.053360 17.564577 17.490840 0.000300 0.000198 0.000103 df H 14.771315 6.078797 20.928389 0.000401 -0.000966 0.000023 df H 11.687728 7.041810 21.958220 -0.000508 -0.000262 -0.000113 df H 14.274136 9.250203 22.024243 0.000183 0.000808 0.000884 df H 5.484277 26.638550 20.318177 0.000036 -0.000026 0.000287 df H 3.771132 26.877315 17.399163 -0.000185 0.000085 -0.000097 df H 7.033426 27.802348 17.514049 0.000188 0.000264 -0.000147 df H 4.111157 20.171844 8.807959 -0.000348 0.000044 0.000195 df H 3.972023 21.824062 5.837482 -0.000080 -0.000505 -0.000116 df H 2.390416 23.081622 8.560202 0.000016 0.000018 -0.000118 df H 14.296852 22.578670 1.586243 0.000035 0.000052 -0.000210 df H 17.175366 21.077827 2.591958 0.000468 -0.000011 -0.000044 df H 15.816009 23.534023 4.467570 -0.000104 0.000242 -0.000386 df H 15.872301 18.426574 23.908174 -0.000457 -0.000047 -0.000257 df H 13.433738 17.409856 21.808053 0.000537 0.000477 0.000245 df H 12.627209 19.093885 24.647856 0.000313 0.000062 -0.000203 df H 12.531959 27.480567 22.098583 0.000081 0.000108 0.000336 df H 9.696624 28.875470 20.865794 -0.000483 0.000409 -0.000481 df H 12.122366 30.853713 22.154655 -0.000046 -0.000016 -0.000195 df H 22.535567 32.725247 16.155781 0.000399 -0.000271 0.000485 df H 25.180484 32.380226 18.253795 -0.000427 -0.000294 0.000381 df H 22.443551 34.138400 19.249862 -0.000032 -0.000556 -0.000140 df H 21.299890 32.262841 4.384240 -0.000568 0.000066 -0.000162 df H 22.576611 29.121455 4.652109 0.000633 -0.000189 0.000075 df H 24.375630 31.779564 5.728311 0.000494 0.000100 0.000421 df H 8.742792 29.639438 8.504299 -0.000272 -0.000333 -0.000286 df H 10.652058 32.228614 7.394289 0.000166 -0.000081 -0.000163 df H 11.198132 30.900251 10.478180 -0.000059 -0.000139 0.000123 df H 24.687198 21.010272 1.841526 -0.000349 0.000166 0.000031 df H 21.842738 19.338536 2.645600 -0.000088 -0.000264 0.000042 df H 24.511505 19.170111 4.698305 -0.000356 -0.000437 -0.000061 df H 29.002577 30.598436 6.092997 0.000239 -0.000001 -0.000219 df H 30.575624 31.354286 9.001491 -0.000353 -0.000140 -0.000004 df H 27.194894 31.120208 8.943615 -0.000190 0.000024 0.000339 df H 33.345751 27.990003 17.741741 0.000393 0.000219 0.000233 df H 32.518460 24.699029 17.610607 -0.000105 -0.000276 -0.000219 df H 32.205342 26.430705 20.526722 0.000069 -0.000086 0.000308 df H 20.064827 21.564988 24.049153 -0.000462 -0.000502 0.000102 df H 20.254844 24.156783 21.889293 -0.000183 0.000058 0.000102 df H 22.236088 24.116678 24.648731 0.000351 0.000372 0.000162 df H 32.085675 21.727704 20.979578 0.000599 0.000558 -0.000176 df H 32.515890 18.604620 22.226274 0.000193 -0.000282 0.000038 df H 29.399631 19.954499 22.052190 -0.000879 0.000196 0.000347 df H 29.307265 8.837939 16.223323 0.000022 0.000321 0.000275 df H 27.342606 6.688752 17.974443 -0.000167 0.000338 0.000240 df H 30.202950 7.891354 19.366046 0.000245 -0.000434 0.000319 df H 26.818252 8.094920 5.469980 0.000296 0.000024 -0.000061 df H 29.477551 9.910954 4.414001 0.000215 -0.000169 0.000113 df H 26.357581 11.254798 4.346423 0.000048 0.000251 -0.000443 df H 33.305507 22.448893 8.470002 -0.000043 -0.000080 -0.000177 df H 34.596194 19.513771 7.336865 -0.000499 0.000162 0.000167 df H 33.237644 19.686732 10.443775 0.000025 0.000012 -0.000515 df H 18.006809 12.807931 1.774411 -0.000289 -0.000196 -0.000286 df H 18.084054 16.141217 2.421355 -0.000225 0.000330 -0.000047 df H 16.506844 14.053402 4.557113 0.000306 0.000263 -0.000004 df H 23.791233 4.247062 6.040551 -0.000081 0.000192 0.000318 df H 23.665727 2.553583 8.976193 -0.000246 -0.000048 0.000043 df H 25.225073 5.565540 8.832317 -0.000080 0.000099 -0.000094 df H 18.945416 3.507110 20.451568 0.000218 0.000452 -0.000077 df H 19.587346 1.883481 17.538919 0.000248 -0.000536 -0.000156 df H 17.137823 4.236127 17.661133 -0.000117 0.000468 0.000172 df H 22.730107 15.042290 21.831909 -0.000316 0.000161 0.000003 df H 21.707278 13.476528 24.672024 -0.000252 0.000268 0.000053 df H 20.601745 16.598928 23.938246 0.000247 -0.000497 -0.000375 df binding energy -20.8372459Ha -567.01055eV -13075.830kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.3169227Ha Electrostatic = 1.2285547Ha Exchange-correlation = 7.3407366Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3955367Ha ===================== Total DFT-D energy = -18979.0196560Ha Total Energy Binding E Time Iter Ef -18979.019656Ha -20.8372459Ha 268.7m 15 Df binding energy extrapolated to T=0K -20.8372459 Ha -567.01055 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 288 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.815582 11.160564 9.350547 2 S 7.562845 11.624764 11.390080 3 Au 8.380065 9.886855 4.640983 4 S 7.170519 10.313743 2.566879 5 Au 9.552334 12.841190 7.013242 6 Au 11.578003 14.073516 8.543756 7 Au 7.249473 13.383535 5.498939 8 Au 7.750686 8.165896 6.978858 9 Au 5.670368 9.327335 8.472931 10 Au 8.490033 5.926901 5.460684 11 Au 12.357312 11.901104 7.037826 12 Au 14.469025 10.693757 8.359243 13 Au 11.656147 14.218075 5.711046 14 Au 14.318677 10.701886 5.530697 15 Au 7.161338 11.078951 6.983451 16 S 4.195820 8.436687 10.154435 17 S 15.901661 10.386340 3.735753 18 Au 12.698512 8.951893 7.026748 19 Au 11.547242 10.403798 9.366231 20 S 12.608980 11.218612 11.390021 21 Au 10.735833 11.452193 4.671066 22 S 11.766472 12.287606 2.637958 23 Au 12.771437 6.562157 8.528656 24 S 11.151408 16.315529 4.609524 25 S 11.556311 15.675416 10.346965 26 Au 10.504363 6.983321 7.019868 27 S 14.170983 5.771349 10.331932 28 Au 12.874345 6.470475 5.684838 29 S 14.934896 5.876058 4.559219 30 S 16.411060 9.797793 9.484918 31 Au 8.414757 5.748184 8.305353 32 S 6.643893 4.506646 9.391506 33 S 7.356041 4.702304 3.709951 34 S 6.760748 14.925523 3.720893 35 Au 9.522713 8.410239 9.350663 36 S 9.725002 7.110248 11.402300 37 Au 10.913631 8.616136 4.664759 38 S 11.181774 7.343570 2.610841 39 Au 7.129488 13.490674 8.338730 40 Au 5.530050 9.298235 5.634109 41 S 3.957968 7.821574 4.538107 42 S 6.947531 15.605798 9.492770 43 Au 5.410206 6.474575 9.719469 44 Au 5.673067 6.270815 4.165163 45 Au 9.257551 15.638333 9.895744 46 Au 8.953781 15.613962 4.196821 47 Au 15.298723 7.770385 9.855254 48 Au 15.449057 8.134878 4.206142 49 Au 10.995385 5.287466 3.737277 50 S 10.900258 3.127777 4.671513 51 Au 11.047131 3.446255 6.993304 52 Au 10.553013 5.220633 10.270640 53 S 11.316975 3.211132 9.310293 54 Au 13.612170 13.212644 3.771917 55 S 15.503527 14.283943 4.699474 56 Au 15.191966 14.262006 7.024928 57 Au 13.863039 12.857655 10.254338 58 S 15.246205 14.540633 9.349756 59 Au 5.470661 11.494351 3.694224 60 S 3.629112 12.651480 4.604971 61 Au 3.747512 12.379483 6.931472 62 Au 5.531270 11.886362 10.220815 63 S 3.412485 12.277767 9.252953 64 Au 9.993046 9.982095 7.006458 65 C 3.549112 8.396357 2.838400 66 C 6.846921 3.144597 4.551880 67 C 2.594063 8.293918 9.255814 68 C 7.105358 4.051546 11.116438 69 C 2.973845 14.014052 9.659627 70 C 2.143843 11.657929 4.180225 71 C 8.147282 11.607731 1.705598 72 C 7.416152 9.999387 12.235325 73 C 6.213730 15.404091 11.164486 74 C 12.232981 17.214122 9.594609 75 C 11.890150 16.399968 2.928050 76 C 5.626482 16.136560 4.513297 77 C 12.417309 10.789128 1.796618 78 C 15.323550 16.073497 4.315066 79 C 16.964448 14.039443 9.768566 80 C 11.290501 12.148776 12.267872 81 C 16.538085 10.496399 11.183576 82 C 15.141774 4.403747 9.579497 83 C 14.625789 5.288502 2.842355 84 C 17.525830 10.786666 4.498321 85 C 9.583375 7.539361 1.727533 86 C 12.517615 2.345592 4.286672 87 C 10.052196 1.948979 9.729512 88 C 11.196274 7.814765 12.248730 89 H 3.206583 7.525672 2.262957 90 H 4.414190 8.855878 2.346208 91 H 2.734889 9.127827 2.917723 92 H 6.563205 3.331880 5.593472 93 H 7.707589 2.464321 4.513663 94 H 6.002724 2.715945 3.997111 95 H 1.956193 7.590884 9.805919 96 H 2.743637 7.952138 8.226225 97 H 2.144946 9.294774 9.255754 98 H 7.816643 3.216761 11.074827 99 H 6.184879 3.726366 11.619790 100 H 7.553547 4.894996 11.654728 101 H 2.902155 14.096513 10.751916 102 H 1.995597 14.222862 9.207241 103 H 3.721929 14.712369 9.268036 104 H 2.175531 10.674480 4.660971 105 H 2.101904 11.548796 3.089062 106 H 1.264954 12.214268 4.529864 107 H 7.565568 11.948117 0.839404 108 H 9.088812 11.153906 1.371605 109 H 8.369471 12.453669 2.364136 110 H 8.399260 9.750923 12.651661 111 H 7.108828 9.212899 11.540325 112 H 6.682031 10.104049 13.043084 113 H 6.631627 14.542090 11.694067 114 H 5.131233 15.280240 11.041703 115 H 6.414880 16.327082 11.723739 116 H 11.925309 17.317455 8.549271 117 H 13.324938 17.134878 9.659492 118 H 11.876616 18.065263 10.186588 119 H 11.271416 17.072760 2.320040 120 H 11.947028 15.410410 2.461790 121 H 12.899028 16.817021 3.031292 122 H 4.626487 15.684515 4.500281 123 H 5.636826 17.054648 3.912889 124 H 5.925796 16.351709 5.544814 125 H 13.063902 11.118157 0.974494 126 H 11.558679 10.233513 1.399991 127 H 12.970930 10.144386 2.486236 128 H 15.347503 16.191995 3.224275 129 H 16.179923 16.591974 4.763384 130 H 14.390918 16.468105 4.732757 131 H 17.645811 14.811672 9.388525 132 H 17.208028 13.070163 9.319132 133 H 17.042333 13.986527 10.862274 134 H 10.617849 11.411700 12.726264 135 H 10.718402 12.783219 11.583315 136 H 11.766831 12.761996 13.043547 137 H 16.979008 11.497806 11.101915 138 H 17.206668 9.845141 11.761638 139 H 15.557614 10.559466 11.669516 140 H 15.508737 4.676836 8.585013 141 H 14.469084 3.539535 9.511666 142 H 15.982713 4.175924 10.248070 143 H 14.191608 4.283647 2.894589 144 H 15.598848 5.244651 2.335789 145 H 13.947831 5.955783 2.300028 146 H 17.624515 11.879442 4.482132 147 H 18.307517 10.326243 3.882502 148 H 17.588604 10.417770 5.526608 149 H 9.528793 6.777665 0.938978 150 H 9.569669 8.541564 1.281326 151 H 8.735046 7.436740 2.411520 152 H 12.589778 2.247448 3.196522 153 H 12.523363 1.351298 4.749997 154 H 13.348534 2.945157 4.673861 155 H 10.025483 1.855883 10.822504 156 H 10.365177 0.996695 9.281196 157 H 9.068945 2.241662 9.345869 158 H 12.028255 7.960037 11.552948 159 H 11.486997 7.131471 13.055873 160 H 10.901974 8.783774 12.667574 ---------------------------------------------------------------------- Energy is -20.837245916 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.145 4.544 Dihedral: 7 39 9 40 -5.472 -5.496 Dihedral: 40 9 31 10 5.990 5.258 Dihedral: 10 31 23 28 -5.449 -5.341 Dihedral: 28 23 12 14 5.496 4.829 Dihedral: 14 12 6 13 -5.303 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952484 18.89229578658991 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 288 -18979.0196560 -0.0001225 0.001535 0.025420 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623869Ha -20.4414587Ha 1.45E-02 268.8m 1 Ef -18978.617299Ha -20.4348889Ha 1.13E-02 268.8m 2 Ef -18978.624930Ha -20.4425195Ha 2.50E-03 268.9m 3 Ef -18978.624220Ha -20.4418104Ha 1.22E-03 268.9m 4 Ef -18978.624108Ha -20.4416984Ha 8.15E-04 269.0m 5 Ef -18978.624072Ha -20.4416619Ha 5.53E-04 269.0m 6 Ef -18978.624073Ha -20.4416629Ha 9.11E-05 269.1m 7 Ef -18978.624093Ha -20.4416830Ha 3.91E-05 269.1m 8 Ef -18978.624098Ha -20.4416879Ha 1.95E-05 269.2m 9 Ef -18978.624100Ha -20.4416895Ha 1.09E-05 269.2m 10 Ef -18978.624100Ha -20.4416902Ha 6.25E-06 269.3m 11 Ef -18978.624101Ha -20.4416908Ha 2.61E-06 269.3m 12 Ef -18978.624101Ha -20.4416910Ha 1.30E-06 269.4m 13 Ef -18978.624101Ha -20.4416912Ha 7.86E-07 269.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16915Ha -4.603eV Energy of Lowest Unoccupied Molecular Orbital: -0.11537Ha -3.139eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.658576 21.089233 17.670010 -0.000518 0.000734 -0.000263 df S 14.288061 21.959721 21.522006 0.000227 0.000729 -0.000375 df Au 15.835392 18.687044 8.772567 0.000033 -0.000011 0.000512 df S 13.549379 19.491538 4.856173 -0.000069 -0.000647 -0.000347 df Au 18.054729 24.268409 13.252700 0.000214 -0.000005 -0.000373 df Au 21.877094 26.598208 16.140671 -0.000296 0.001693 -0.000133 df Au 13.701110 25.290303 10.388557 -0.000347 0.002349 -0.000517 df Au 14.647110 15.438076 13.189883 -0.000133 0.000357 -0.000154 df Au 10.716128 17.629481 16.009489 -0.001447 -0.001175 0.000105 df Au 16.037947 11.203536 10.320494 -0.002084 -0.001149 -0.000457 df Au 23.353881 22.493825 13.303104 0.000049 -0.000244 0.000174 df Au 27.339182 20.207838 15.800203 -0.002177 0.000195 -0.000065 df Au 22.027741 26.872210 10.788515 0.000196 -0.001711 -0.000359 df Au 27.056473 20.220875 10.457076 0.001471 -0.001323 0.000794 df Au 13.534569 20.939357 13.196005 -0.000239 0.000222 0.000191 df S 7.927692 15.944304 19.178678 0.000784 0.000198 -0.000171 df S 30.054844 19.631717 7.069213 0.000756 0.000234 -0.000055 df Au 23.997867 16.911709 13.277795 0.000210 0.000266 -0.000360 df Au 21.820170 19.654850 17.697489 0.000705 0.000761 0.000257 df S 23.823248 21.203285 21.517586 0.000138 -0.000552 -0.001102 df Au 20.293768 21.641043 8.829462 0.000051 0.000189 -0.000395 df S 22.240778 23.220053 4.989011 -0.000299 -0.000377 0.000627 df Au 24.134587 12.397069 16.118095 0.002169 -0.001389 0.000416 df S 21.069234 30.830995 8.706944 0.000140 -0.000415 0.000187 df S 21.835759 29.629416 19.548983 -0.000860 0.000320 0.000207 df Au 19.847992 13.195314 13.270177 -0.000696 -0.000460 0.000797 df S 26.786014 10.906602 19.520463 0.000096 -0.000268 0.000113 df Au 24.330761 12.217489 10.745654 -0.001293 0.000880 0.000110 df S 28.222557 11.108149 8.608178 0.000017 0.000403 -0.000732 df S 31.014891 18.521145 17.925298 0.000074 -0.000543 -0.000098 df Au 15.898487 10.869455 15.700282 0.002131 0.001704 -0.000269 df S 12.555787 8.517731 17.750971 0.000058 0.000360 -0.000826 df S 13.898027 8.882517 7.018392 0.000196 0.000108 -0.000321 df S 12.771374 28.208733 7.036994 -0.000204 -0.000066 0.001078 df Au 17.991418 15.889758 17.673357 -0.000382 0.000017 0.000113 df S 18.385963 13.434778 21.549119 -0.000337 0.000108 -0.000142 df Au 20.624655 16.281482 8.814092 -0.000039 -0.000491 -0.000053 df S 21.125563 13.875003 4.936827 0.000310 0.000052 0.001093 df Au 13.476303 25.491580 15.757758 0.000639 -0.001619 0.000424 df Au 10.451418 17.573167 10.645394 0.001480 0.000934 -0.000242 df S 7.476165 14.782155 8.574200 0.000460 -0.000067 0.000270 df S 13.127717 29.485361 17.942218 -0.000564 -0.000497 0.000703 df Au 10.221409 12.235280 18.365577 0.000526 0.000038 0.000474 df Au 10.712156 11.846607 7.872446 -0.000147 0.000277 -0.000330 df Au 17.495371 29.554862 18.703898 0.001756 -0.000427 0.000617 df Au 16.919415 29.504769 7.926198 0.000104 -0.000524 -0.000448 df Au 28.916307 14.687429 18.617038 -0.000014 -0.000119 -0.000136 df Au 29.199938 15.371414 7.947444 -0.000072 -0.000390 -0.000277 df Au 20.778763 9.988048 7.064471 0.000085 -0.000034 -0.000058 df S 20.606682 5.906833 8.830529 -0.000208 0.000063 -0.000679 df Au 20.882776 6.501445 13.219105 -0.000027 0.000603 0.000486 df Au 19.943054 9.858908 19.409033 0.000634 -0.000206 -0.000137 df S 21.379548 6.057434 17.596865 -0.000498 0.000109 0.000178 df Au 25.726348 24.969302 7.132557 -0.000992 -0.000026 0.000034 df S 29.303013 26.997171 8.883895 0.000633 0.000451 0.000281 df Au 28.709987 26.954907 13.277720 -0.000077 0.000575 0.000465 df Au 26.199924 24.298957 19.377080 0.000326 -0.000225 -0.000201 df S 28.814497 27.479185 17.670696 -0.000862 0.000028 -0.000616 df Au 10.336677 21.722659 6.984272 0.000007 -0.000084 0.000305 df S 6.854347 23.909608 8.698490 0.000165 0.000088 -0.000144 df Au 7.079914 23.399742 13.095711 -0.000173 0.000291 -0.000467 df Au 10.450230 22.459031 19.311526 0.000077 -0.000313 0.000038 df S 6.447848 23.204637 17.483160 -0.000230 -0.000074 0.000617 df Au 18.884530 18.862501 13.239634 -0.000317 0.000030 -0.000084 df C 6.709141 15.870654 5.358809 0.000039 0.000099 0.000122 df C 12.942412 5.939176 8.614293 -0.000342 -0.000328 0.000186 df C 4.902759 15.673752 17.474880 -0.000666 -0.000332 -0.000349 df C 13.426026 7.664654 21.011270 0.000145 0.000270 0.000439 df C 5.627213 26.488106 18.253460 -0.000122 0.000078 -0.000165 df C 4.051634 22.023947 7.898610 0.000352 0.000110 0.000274 df C 15.397763 21.940547 3.232172 0.000268 0.000021 -0.000137 df C 14.010158 18.888897 23.116730 0.000055 -0.000681 0.000512 df C 11.746248 29.104207 21.103135 -0.000042 -0.000163 0.000068 df C 23.115820 32.529572 18.116515 0.000125 0.000992 -0.000302 df C 22.464013 30.990715 5.525546 -0.000069 -0.000026 0.000131 df C 10.631052 30.495397 8.541950 0.000185 0.000107 0.000075 df C 23.469797 20.387097 3.401436 0.000174 -0.000744 -0.000577 df C 28.953993 30.376582 8.155572 -0.000268 0.001052 -0.000157 df C 32.062360 26.526126 18.459250 0.000079 0.000053 -0.000333 df C 21.328912 22.965139 23.173045 -0.000494 0.000131 0.000509 df C 31.247507 19.834327 21.137290 -0.000600 -0.000031 -0.000404 df C 28.613162 8.320765 18.088299 0.000362 -0.000323 -0.000093 df C 27.635842 10.000357 5.368418 -0.000043 0.000434 0.000614 df C 33.120734 20.384168 8.514437 0.000006 -0.000113 -0.000086 df C 18.102279 14.246885 3.270824 -0.000221 0.000062 -0.000496 df C 23.662708 4.433027 8.101564 -0.000383 0.000215 0.000213 df C 18.984894 3.674768 18.385258 0.000031 0.000019 -0.000282 df C 21.164223 14.769323 23.143298 0.000223 0.000137 0.000197 df H 6.053691 14.227237 4.276262 0.000159 -0.000310 -0.000092 df H 8.348900 16.726746 4.430361 -0.000086 0.000138 -0.000391 df H 5.180177 17.261684 5.505976 -0.000341 0.000087 -0.000119 df H 12.403228 6.295879 10.580741 0.000006 0.000331 -0.000150 df H 14.572165 4.656860 8.544284 0.000076 -0.000586 -0.000417 df H 11.349418 5.124080 7.567347 0.000055 -0.000067 0.000074 df H 3.698552 14.343822 18.514896 -0.000107 0.000058 0.000313 df H 5.186924 15.025742 15.529102 0.000141 0.000111 -0.000191 df H 4.051072 17.564680 17.476431 0.000099 0.000455 0.000235 df H 14.774908 6.094924 20.937390 -0.000179 -0.000101 0.000117 df H 11.690287 7.047099 21.963093 0.000094 -0.000039 -0.000321 df H 14.267213 9.259100 22.026142 -0.000155 -0.000106 0.000426 df H 5.494233 26.642545 20.316782 0.000054 -0.000068 -0.000077 df H 3.778822 26.887597 17.401911 0.000010 0.000069 0.000053 df H 7.042567 27.805292 17.513251 0.000091 0.000241 -0.000086 df H 4.119132 20.163296 8.803233 -0.000327 -0.000156 0.000176 df H 3.971744 21.821030 5.836545 -0.000031 -0.000480 -0.000020 df H 2.386780 23.067956 8.561682 -0.000118 0.000036 -0.000135 df H 14.298764 22.591983 1.599264 0.000200 0.000036 -0.000040 df H 17.174581 21.082424 2.597811 0.000213 0.000100 0.000042 df H 15.819492 23.531668 4.483940 -0.000219 -0.000059 -0.000504 df H 15.869072 18.415501 23.900872 -0.000213 -0.000129 -0.000123 df H 13.426046 17.403771 21.802983 0.000474 0.000399 0.000177 df H 12.625021 19.083252 24.647162 0.000097 -0.000059 0.000103 df H 12.542600 27.478936 22.102246 -0.000100 0.000349 0.000043 df H 9.702425 28.862584 20.876385 0.000004 0.000439 -0.000378 df H 12.123162 30.850393 22.154181 -0.000129 -0.000446 -0.000573 df H 22.526125 32.725327 16.143267 0.000428 -0.000201 0.000370 df H 25.181039 32.378132 18.228375 0.000000 -0.000199 0.000264 df H 22.450314 34.141241 19.236296 -0.000137 -0.000472 -0.000023 df H 21.296387 32.267112 4.382569 -0.000343 -0.000211 0.000019 df H 22.560997 29.123813 4.639159 0.000626 0.000177 0.000051 df H 24.372612 31.771776 5.714447 0.000116 -0.000008 0.000155 df H 8.742505 29.639601 8.525505 -0.000167 -0.000238 -0.000299 df H 10.643194 32.229339 7.407438 0.000115 -0.000341 0.000079 df H 11.205922 30.903995 10.487040 -0.000060 -0.000176 -0.000209 df H 24.689407 21.007297 1.845944 -0.000370 0.000133 0.000188 df H 21.846032 19.337006 2.657856 0.000124 -0.000026 0.000268 df H 24.518527 19.171229 4.703844 -0.000447 -0.000292 -0.000238 df H 28.999689 30.599062 6.094753 0.000269 -0.000063 -0.000026 df H 30.571043 31.356741 9.002528 -0.000501 -0.000471 -0.000084 df H 27.190314 31.118420 8.945246 -0.000164 -0.000031 0.000352 df H 33.354284 27.977411 17.732282 0.000503 0.000193 0.000274 df H 32.515464 24.688123 17.618380 -0.000017 -0.000456 -0.000216 df H 32.211992 26.435586 20.526192 0.000054 -0.000045 0.000254 df H 20.056642 21.573272 24.037796 -0.000298 -0.000424 0.000073 df H 20.253942 24.161441 21.873121 0.000058 -0.000109 0.000116 df H 22.226503 24.124898 24.638938 0.000213 0.000277 0.000099 df H 32.076094 21.728482 20.988938 0.000527 0.000341 -0.000158 df H 32.511718 18.605399 22.230937 0.000180 -0.000237 0.000117 df H 29.393228 19.947081 22.052915 -0.000819 0.000174 0.000304 df H 29.294673 8.841614 16.207137 -0.000186 0.000433 0.000590 df H 27.338866 6.690227 17.965932 -0.000137 0.000478 0.000331 df H 30.206992 7.887797 19.343286 -0.000051 -0.000402 0.000173 df H 26.811582 8.103120 5.460242 0.000330 0.000126 -0.000226 df H 29.471595 9.917263 4.406092 -0.000067 -0.000051 0.000008 df H 26.359329 11.264330 4.344540 0.000528 -0.000055 -0.000217 df H 33.305569 22.449247 8.484114 -0.000221 -0.000111 -0.000250 df H 34.599458 19.514142 7.352371 -0.000481 0.000103 0.000116 df H 33.235840 19.686381 10.457715 -0.000015 -0.000030 -0.000493 df H 17.996284 12.807702 1.782287 -0.000291 0.000048 -0.000001 df H 18.076010 16.140129 2.428324 -0.000244 0.000082 0.000072 df H 16.502660 14.053227 4.565794 0.000642 0.000284 -0.000250 df H 23.795335 4.239133 6.040860 -0.000004 0.000154 -0.000026 df H 23.680758 2.556380 8.983871 -0.000149 -0.000262 0.000168 df H 25.237060 5.569369 8.823671 0.000453 0.000272 -0.000002 df H 18.935386 3.495965 20.450107 0.000307 0.000410 -0.000211 df H 19.576027 1.876457 17.537339 0.000186 -0.000267 -0.000001 df H 17.127185 4.228639 17.660057 -0.000122 0.000369 0.000158 df H 22.733998 15.042019 21.824942 -0.000344 0.000033 -0.000078 df H 21.720376 13.481028 24.669809 -0.000061 0.000124 0.000262 df H 20.608325 16.601859 23.933920 0.000156 -0.000257 -0.000239 df binding energy -20.8373508Ha -567.01340eV -13075.896kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.3531911Ha Electrostatic = 1.2625508Ha Exchange-correlation = 7.3430267Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3956595Ha ===================== Total DFT-D energy = -18979.0197608Ha Total Energy Binding E Time Iter Ef -18979.019761Ha -20.8373508Ha 269.6m 15 Df binding energy extrapolated to T=0K -20.8373508 Ha -567.01340 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 289 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.815339 11.159941 9.350567 2 S 7.560916 11.620584 11.388955 3 Au 8.379728 9.888758 4.642243 4 S 7.170023 10.314478 2.569776 5 Au 9.554151 12.842289 7.013027 6 Au 11.576860 14.075166 8.541275 7 Au 7.250315 13.383052 5.497388 8 Au 7.750917 8.169478 6.979786 9 Au 5.670731 9.329120 8.471857 10 Au 8.486916 5.928656 5.461370 11 Au 12.358342 11.903219 7.039699 12 Au 14.467272 10.693527 8.361107 13 Au 11.656579 14.220161 5.709037 14 Au 14.317669 10.700426 5.533646 15 Au 7.162185 11.080630 6.983025 16 S 4.195154 8.437362 10.148919 17 S 15.904339 10.388657 3.740867 18 Au 12.699124 8.949291 7.026306 19 Au 11.546737 10.400899 9.365108 20 S 12.606720 11.220295 11.386616 21 Au 10.739000 11.451947 4.672350 22 S 11.769313 12.287523 2.640071 23 Au 12.771473 6.560246 8.529328 24 S 11.149358 16.315060 4.607516 25 S 11.554986 15.679212 10.344876 26 Au 10.503105 6.982659 7.022275 27 S 14.174548 5.771525 10.329784 28 Au 12.875284 6.465217 5.686355 29 S 14.934734 5.878179 4.555252 30 S 16.412374 9.800968 9.485659 31 Au 8.413117 5.751868 8.308232 32 S 6.644236 4.507389 9.393409 33 S 7.354519 4.700425 3.713973 34 S 6.758320 14.927419 3.723817 35 Au 9.520649 8.408498 9.352338 36 S 9.729432 7.109378 11.403303 37 Au 10.914098 8.615789 4.664216 38 S 11.179167 7.342336 2.612457 39 Au 7.131352 13.489563 8.338647 40 Au 5.530652 9.299319 5.633300 41 S 3.956216 7.822380 4.537271 42 S 6.946888 15.602981 9.494613 43 Au 5.408937 6.474631 9.718645 44 Au 5.668629 6.268954 4.165919 45 Au 9.258151 15.639759 9.897677 46 Au 8.953369 15.613251 4.194364 47 Au 15.301851 7.772252 9.851712 48 Au 15.451942 8.134202 4.205606 49 Au 10.995648 5.285447 3.738357 50 S 10.904587 3.125762 4.672915 51 Au 11.050689 3.440416 6.995249 52 Au 10.553410 5.217109 10.270818 53 S 11.313569 3.205456 9.311860 54 Au 13.613797 13.213185 3.774387 55 S 15.506486 14.286288 4.701155 56 Au 15.192671 14.263922 7.026267 57 Au 13.864403 12.858454 10.253909 58 S 15.247975 14.541359 9.350930 59 Au 5.469934 11.495136 3.695918 60 S 3.627164 12.652420 4.603043 61 Au 3.746529 12.382610 6.929952 62 Au 5.530023 11.884807 10.219220 63 S 3.412054 12.279365 9.251690 64 Au 9.993263 9.981606 7.006112 65 C 3.550324 8.398388 2.835760 66 C 6.848829 3.142877 4.558487 67 C 2.594428 8.294192 9.247308 68 C 7.104747 4.055960 11.118685 69 C 2.977793 14.016902 9.659315 70 C 2.144032 11.654571 4.179764 71 C 8.148145 11.610437 1.710392 72 C 7.413856 9.995574 12.232847 73 C 6.215847 15.401283 11.167298 74 C 12.232365 17.213908 9.586847 75 C 11.887444 16.399580 2.923993 76 C 5.625710 16.137469 4.520205 77 C 12.419682 10.788387 1.799963 78 C 15.321793 16.074595 4.315743 79 C 16.966670 14.037021 9.768215 80 C 11.286774 12.152628 12.262648 81 C 16.535468 10.495874 11.185372 82 C 15.141433 4.403159 9.571916 83 C 14.624258 5.291961 2.840844 84 C 17.526737 10.786837 4.505646 85 C 9.579313 7.539127 1.730846 86 C 12.521766 2.345857 4.287163 87 C 10.046373 1.944603 9.729059 88 C 11.199624 7.815589 12.246906 89 H 3.203475 7.528730 2.262900 90 H 4.418048 8.851413 2.344446 91 H 2.741232 9.134490 2.913637 92 H 6.563505 3.331636 5.599087 93 H 7.711257 2.464304 4.521440 94 H 6.005853 2.711546 4.004467 95 H 1.957189 7.590424 9.797661 96 H 2.744802 7.951280 8.217647 97 H 2.143735 9.294829 9.248129 98 H 7.818545 3.225295 11.079590 99 H 6.186233 3.729164 11.622369 100 H 7.549884 4.899705 11.655732 101 H 2.907423 14.098628 10.751178 102 H 1.999667 14.228304 9.208695 103 H 3.726766 14.713927 9.267613 104 H 2.179751 10.669957 4.658470 105 H 2.101757 11.547192 3.088567 106 H 1.263029 12.207037 4.530647 107 H 7.566580 11.955163 0.846294 108 H 9.088397 11.156338 1.374703 109 H 8.371315 12.452423 2.372799 110 H 8.397551 9.745064 12.647797 111 H 7.104758 9.209679 11.537642 112 H 6.680874 10.098422 13.042716 113 H 6.637258 14.541227 11.696005 114 H 5.134302 15.273422 11.047307 115 H 6.415301 16.325325 11.723488 116 H 11.920312 17.317498 8.542649 117 H 13.325232 17.133770 9.646041 118 H 11.880195 18.066767 10.179409 119 H 11.269563 17.075020 2.319156 120 H 11.938766 15.411658 2.454937 121 H 12.897431 16.812900 3.023955 122 H 4.626335 15.684601 4.511503 123 H 5.632136 17.055032 3.919847 124 H 5.929918 16.353690 5.549503 125 H 13.065072 11.116583 0.976831 126 H 11.560422 10.232703 1.406477 127 H 12.974646 10.144977 2.489167 128 H 15.345974 16.192326 3.225204 129 H 16.177499 16.593273 4.763933 130 H 14.388494 16.467159 4.733620 131 H 17.650327 14.805008 9.383519 132 H 17.206443 13.064392 9.323245 133 H 17.045852 13.989110 10.861993 134 H 10.613518 11.416084 12.720254 135 H 10.717924 12.785684 11.574757 136 H 11.761759 12.766346 13.038364 137 H 16.973938 11.498218 11.106868 138 H 17.204460 9.845553 11.764105 139 H 15.554226 10.555541 11.669900 140 H 15.502074 4.678781 8.576448 141 H 14.467105 3.540316 9.507162 142 H 15.984852 4.174042 10.236026 143 H 14.188078 4.287986 2.889436 144 H 15.595696 5.247989 2.331604 145 H 13.948756 5.960826 2.299032 146 H 17.624548 11.879630 4.489600 147 H 18.309245 10.326439 3.890707 148 H 17.587649 10.417584 5.533984 149 H 9.523223 6.777544 0.943145 150 H 9.565413 8.540989 1.285014 151 H 8.732831 7.436647 2.416114 152 H 12.591949 2.243253 3.196685 153 H 12.531318 1.352778 4.754060 154 H 13.354877 2.947183 4.669286 155 H 10.020175 1.849985 10.821731 156 H 10.359188 0.992978 9.280360 157 H 9.063316 2.237700 9.345300 158 H 12.030314 7.959894 11.549262 159 H 11.493928 7.133853 13.054701 160 H 10.905456 8.785326 12.665285 ---------------------------------------------------------------------- Energy is -20.837350751 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.134 4.544 Dihedral: 7 39 9 40 -5.438 -5.496 Dihedral: 40 9 31 10 5.946 5.258 Dihedral: 10 31 23 28 -5.485 -5.341 Dihedral: 28 23 12 14 5.516 4.829 Dihedral: 14 12 6 13 -5.340 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952485 18.89229578658991 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 289 -18979.0197608 -0.0001048 0.001756 0.052970 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623405Ha -20.4409947Ha 1.45E-02 269.7m 1 Ef -18978.617196Ha -20.4347862Ha 1.13E-02 269.8m 2 Ef -18978.624856Ha -20.4424456Ha 2.50E-03 269.8m 3 Ef -18978.624162Ha -20.4417521Ha 1.25E-03 269.9m 4 Ef -18978.624045Ha -20.4416354Ha 8.46E-04 269.9m 5 Ef -18978.624003Ha -20.4415932Ha 5.60E-04 270.0m 6 Ef -18978.624001Ha -20.4415906Ha 9.13E-05 270.0m 7 Ef -18978.624021Ha -20.4416105Ha 3.88E-05 270.1m 8 Ef -18978.624025Ha -20.4416149Ha 1.90E-05 270.1m 9 Ef -18978.624026Ha -20.4416164Ha 1.07E-05 270.2m 10 Ef -18978.624027Ha -20.4416172Ha 6.41E-06 270.2m 11 Ef -18978.624028Ha -20.4416180Ha 2.62E-06 270.3m 12 Ef -18978.624028Ha -20.4416184Ha 1.17E-06 270.3m 13 Ef -18978.624029Ha -20.4416186Ha 6.89E-07 270.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16918Ha -4.604eV Energy of Lowest Unoccupied Molecular Orbital: -0.11541Ha -3.140eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.657133 21.088158 17.672402 -0.000510 0.000766 -0.000162 df S 14.282538 21.949484 21.523243 0.000222 0.000267 -0.000257 df Au 15.834989 18.691402 8.771601 -0.000214 0.000045 0.000341 df S 13.552816 19.499382 4.857580 -0.000237 -0.000758 0.000090 df Au 18.057867 24.270890 13.253930 0.000312 0.000108 -0.000339 df Au 21.876750 26.599339 16.138986 -0.000353 0.001350 -0.000511 df Au 13.702804 25.288766 10.390759 -0.000292 0.002113 -0.000366 df Au 14.649191 15.442640 13.190328 -0.000132 0.000561 -0.000067 df Au 10.717701 17.630725 16.006085 -0.001408 -0.001265 0.000137 df Au 16.035287 11.206481 10.320584 -0.002173 -0.001146 -0.000641 df Au 23.356672 22.497066 13.308055 0.000075 -0.000084 0.000307 df Au 27.336082 20.203537 15.806655 -0.002179 0.000264 -0.000016 df Au 22.030594 26.874780 10.787743 0.000240 -0.001501 -0.000376 df Au 27.056345 20.219610 10.463078 0.001437 -0.001360 0.000727 df Au 13.536925 20.940995 13.195586 -0.000234 0.000322 0.000117 df S 7.912776 15.946253 19.159296 0.000925 0.000211 -0.000165 df S 30.071571 19.642889 7.088440 0.000701 0.000621 -0.000022 df Au 23.995675 16.908625 13.278973 0.000129 0.000156 -0.000318 df Au 21.817057 19.653134 17.698048 0.000571 0.000679 0.000256 df S 23.818368 21.210653 21.516259 0.000129 -0.000521 -0.001116 df Au 20.299956 21.639111 8.833448 0.000098 0.000145 -0.000377 df S 22.245818 23.213233 4.989321 -0.000283 -0.000390 0.000450 df Au 24.134291 12.394882 16.117517 0.002052 -0.001249 0.000356 df S 21.059680 30.826786 8.704481 -0.000400 -0.000500 0.000627 df S 21.848606 29.647189 19.537609 -0.000950 0.000520 0.000418 df Au 19.847781 13.195177 13.272400 -0.000722 -0.000416 0.000955 df S 26.798154 10.888930 19.505322 -0.000106 -0.000148 0.000393 df Au 24.331457 12.213529 10.744270 -0.001189 0.000672 0.000035 df S 28.223758 11.118236 8.601524 -0.000037 0.000684 -0.001198 df S 31.013196 18.517969 17.929807 0.000070 -0.000417 0.000101 df Au 15.897526 10.875107 15.705045 0.002161 0.001713 -0.000173 df S 12.555907 8.523794 17.755909 0.000228 0.000187 -0.000342 df S 13.894853 8.864035 7.033970 0.000412 0.000103 -0.000448 df S 12.755453 28.219653 7.052947 -0.000003 -0.000173 0.000868 df Au 17.990127 15.887879 17.675356 -0.000397 -0.000017 0.000167 df S 18.395231 13.434867 21.550257 0.000156 0.000376 -0.000009 df Au 20.623282 16.279437 8.814100 0.000001 -0.000510 -0.000149 df S 21.118648 13.873298 4.936361 0.000270 0.000109 0.001004 df Au 13.479141 25.489241 15.760444 0.000604 -0.001684 0.000331 df Au 10.455331 17.575898 10.641408 0.001637 0.001174 -0.000156 df S 7.479778 14.778880 8.570445 0.000352 -0.000324 0.000352 df S 13.138266 29.480941 17.948072 -0.000438 -0.000511 0.000667 df Au 10.209449 12.237441 18.356321 0.000430 0.000121 0.000493 df Au 10.708580 11.833462 7.878400 -0.000308 0.000335 -0.000327 df Au 17.505332 29.563494 18.706586 0.001640 -0.000435 0.000767 df Au 16.908498 29.509445 7.930927 0.000412 -0.000484 -0.000488 df Au 28.925653 14.675401 18.607191 0.000124 0.000037 -0.000176 df Au 29.214101 15.377506 7.953706 -0.000024 -0.000899 -0.000170 df Au 20.778874 9.985449 7.064348 0.000090 -0.000099 -0.000088 df S 20.615591 5.905642 8.834108 -0.000024 -0.000018 -0.000570 df Au 20.886892 6.496498 13.221797 0.000005 0.000535 0.000456 df Au 19.943142 9.854221 19.410178 0.000504 -0.000276 -0.000155 df S 21.373765 6.049340 17.598923 -0.000305 0.000135 -0.000004 df Au 25.728065 24.968604 7.133246 -0.001009 -0.000076 0.000066 df S 29.301741 27.004959 8.881576 0.000694 0.000750 0.000236 df Au 28.710693 26.956477 13.275600 -0.000135 0.000567 0.000332 df Au 26.202717 24.300070 19.375939 0.000410 -0.000294 -0.000191 df S 28.821349 27.476571 17.670110 -0.000840 0.000064 -0.000432 df Au 10.336410 21.723191 6.983651 0.000089 -0.000181 0.000308 df S 6.849657 23.904001 8.694284 0.000261 0.000055 -0.000302 df Au 7.078172 23.402150 13.093188 -0.000165 0.000301 -0.000277 df Au 10.447095 22.458275 19.310793 -0.000013 -0.000229 0.000021 df S 6.448719 23.212312 17.480211 -0.000141 -0.000231 0.000528 df Au 18.884133 18.863105 13.240487 -0.000412 -0.000029 -0.000055 df C 6.721987 15.865808 5.350353 -0.000140 0.000243 -0.000455 df C 12.945476 5.929395 8.651035 -0.000092 -0.000303 0.000049 df C 4.897293 15.680318 17.438395 -0.000248 -0.000031 -0.000259 df C 13.421084 7.684501 21.017633 -0.000317 0.000481 -0.000805 df C 5.637780 26.499425 18.248311 -0.000184 0.000294 0.000013 df C 4.051292 22.009897 7.897687 0.000215 0.000167 0.000188 df C 15.402635 21.955038 3.241333 0.000390 0.000315 -0.000494 df C 14.003155 18.878366 23.109454 0.000100 0.000230 -0.000031 df C 11.759888 29.097853 21.110484 0.000076 -0.000235 -0.000214 df C 23.123620 32.535857 18.079173 0.000082 -0.000018 0.000047 df C 22.449321 30.980844 5.517784 -0.000068 0.000068 0.000186 df C 10.619120 30.497550 8.581694 -0.000206 0.000096 0.000099 df C 23.476271 20.376033 3.412396 -0.000030 -0.000553 -0.000366 df C 28.940910 30.382564 8.158180 -0.000216 0.000747 -0.000224 df C 32.067327 26.514066 18.454538 0.000116 0.000132 -0.000178 df C 21.322159 22.978875 23.162184 -0.000619 0.000319 0.000623 df C 31.231896 19.822153 21.145026 -0.000347 -0.000285 -0.000709 df C 28.614314 8.305557 18.048278 0.000590 -0.000710 -0.000407 df C 27.636097 10.019965 5.361496 0.000088 0.000799 0.001416 df C 33.131265 20.391217 8.548703 -0.000088 -0.000099 -0.000116 df C 18.091335 14.244673 3.278794 -0.000302 0.000148 -0.000470 df C 23.672889 4.438707 8.105826 -0.001128 0.000422 0.000311 df C 18.971402 3.671685 18.382867 0.000021 -0.000155 -0.000169 df C 21.173443 14.770740 23.136040 -0.000402 -0.000117 -0.000241 df H 6.050478 14.224004 4.276719 0.000220 -0.000213 0.000153 df H 8.370788 16.701726 4.420804 -0.000075 0.000094 -0.000268 df H 5.207941 17.272639 5.494222 -0.000294 0.000034 -0.000080 df H 12.416114 6.296278 10.619692 -0.000113 0.000392 0.000291 df H 14.575092 4.646369 8.578882 0.000207 -0.000643 -0.000446 df H 11.345335 5.108546 7.617135 -0.000290 -0.000222 -0.000114 df H 3.688754 14.346077 18.469695 -0.000250 -0.000128 0.000444 df H 5.187854 15.035782 15.490977 0.000059 -0.000133 -0.000594 df H 4.042734 17.570633 17.442566 -0.000078 0.000617 0.000309 df H 14.797347 6.134285 20.952103 0.000630 -0.000748 -0.000012 df H 11.685255 7.042291 21.959912 -0.000943 -0.000293 0.000035 df H 14.235320 9.293080 22.038980 0.000423 0.000744 0.000943 df H 5.506705 26.656308 20.310638 0.000076 -0.000060 -0.000393 df H 3.790245 26.903029 17.398212 0.000179 0.000028 0.000155 df H 7.055805 27.811794 17.505973 -0.000017 0.000150 -0.000024 df H 4.124126 20.150165 8.804771 -0.000287 -0.000281 0.000200 df H 3.973679 21.804002 5.836000 0.000045 -0.000471 0.000032 df H 2.383687 23.050908 8.558621 -0.000128 0.000074 -0.000129 df H 14.307010 22.609821 1.608333 0.000342 -0.000034 0.000086 df H 17.181427 21.100274 2.609548 0.000102 0.000173 0.000103 df H 15.819249 23.540719 4.501044 -0.000269 -0.000220 -0.000455 df H 15.862469 18.399889 23.893619 0.000206 -0.000242 0.000122 df H 13.416414 17.394733 21.793207 0.000290 0.000111 -0.000037 df H 12.618300 19.066776 24.642814 -0.000162 -0.000166 0.000443 df H 12.574697 27.483204 22.115220 0.000052 -0.000142 0.000156 df H 9.717549 28.831383 20.885153 -0.000518 0.000361 -0.000453 df H 12.118968 30.855379 22.152544 0.000076 0.000192 -0.000342 df H 22.526989 32.722055 16.104846 0.000302 0.000041 -0.000340 df H 25.190864 32.388927 18.182889 0.000428 -0.000034 0.000197 df H 22.463119 34.157931 19.190503 -0.000285 0.000080 0.000282 df H 21.289217 32.273424 4.384753 -0.000437 -0.000130 0.000009 df H 22.522025 29.115589 4.622822 0.000624 -0.000256 -0.000286 df H 24.367167 31.742862 5.700284 0.000493 0.000209 0.000080 df H 8.731984 29.640262 8.571034 0.000008 -0.000099 -0.000239 df H 10.623225 32.237394 7.456268 0.000089 -0.000325 0.000117 df H 11.203532 30.897411 10.525880 -0.000092 -0.000120 -0.000172 df H 24.689447 20.991530 1.849002 -0.000203 0.000177 0.000047 df H 21.852324 19.317077 2.680038 -0.000087 -0.000101 0.000216 df H 24.534461 19.169318 4.716846 -0.000256 -0.000395 -0.000113 df H 28.986817 30.609627 6.098014 0.000235 -0.000039 0.000039 df H 30.554387 31.366597 9.007863 -0.000437 -0.000523 -0.000053 df H 27.174062 31.117969 8.947707 -0.000270 0.000025 0.000355 df H 33.363813 27.957937 17.721511 0.000490 0.000097 0.000281 df H 32.512704 24.671947 17.618425 0.000023 -0.000441 -0.000174 df H 32.218417 26.428102 20.520833 -0.000042 -0.000053 0.000004 df H 20.047230 21.590233 24.026457 -0.000080 -0.000277 0.000036 df H 20.253304 24.172445 21.855524 0.000201 -0.000239 0.000141 df H 22.216242 24.139615 24.628314 0.000041 0.000066 -0.000028 df H 32.041580 21.725472 21.003907 0.000567 0.000535 -0.000182 df H 32.506028 18.601298 22.236346 0.000157 -0.000276 0.000134 df H 29.374981 19.914752 22.059143 -0.001107 0.000206 0.000380 df H 29.281431 8.834807 16.164514 -0.000265 0.000425 0.000646 df H 27.336968 6.677641 17.927976 -0.000069 0.000538 0.000338 df H 30.216298 7.864825 19.290316 -0.000056 -0.000437 0.000246 df H 26.789984 8.129511 5.445426 -0.000037 -0.000585 -0.000183 df H 29.475220 9.921533 4.402800 0.000501 0.000016 -0.000268 df H 26.375942 11.300259 4.335017 0.000304 0.000251 -0.000395 df H 33.315843 22.456519 8.520383 -0.000305 -0.000053 -0.000298 df H 34.615372 19.521486 7.392125 -0.000315 -0.000003 -0.000034 df H 33.237276 19.691942 10.492699 0.000015 -0.000109 -0.000299 df H 17.980935 12.803155 1.793542 -0.000231 0.000160 0.000116 df H 18.064483 16.135740 2.432410 -0.000196 -0.000059 0.000073 df H 16.495553 14.053677 4.578589 0.000709 0.000259 -0.000265 df H 23.801500 4.233143 6.045016 0.000034 0.000126 -0.000331 df H 23.701027 2.566175 8.998804 -0.000050 -0.000486 0.000333 df H 25.248677 5.582472 8.817056 0.000874 0.000457 0.000116 df H 18.925972 3.485374 20.447037 0.000379 0.000398 -0.000246 df H 19.555300 1.875027 17.527704 0.000070 -0.000079 0.000043 df H 17.113794 4.231955 17.661369 -0.000215 0.000284 0.000065 df H 22.741722 15.038216 21.813843 -0.000223 -0.000086 -0.000229 df H 21.734678 13.485818 24.664876 0.000122 -0.000045 0.000472 df H 20.620852 16.606601 23.924965 0.000015 0.000149 -0.000016 df binding energy -20.8374612Ha -567.01641eV -13075.965kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.4326591Ha Electrostatic = 1.3439682Ha Exchange-correlation = 7.3411500Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3958425Ha ===================== Total DFT-D energy = -18979.0198712Ha Total Energy Binding E Time Iter Ef -18979.019871Ha -20.8374612Ha 270.6m 15 Df binding energy extrapolated to T=0K -20.8374612 Ha -567.01641 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 290 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.814575 11.159372 9.351833 2 S 7.557993 11.615167 11.389610 3 Au 8.379515 9.891064 4.641731 4 S 7.171841 10.318628 2.570521 5 Au 9.555812 12.843602 7.013678 6 Au 11.576678 14.075764 8.540383 7 Au 7.251212 13.382239 5.498553 8 Au 7.752018 8.171893 6.980021 9 Au 5.671563 9.329778 8.470056 10 Au 8.485509 5.930214 5.461418 11 Au 12.359819 11.904934 7.042320 12 Au 14.465631 10.691252 8.364522 13 Au 11.658088 14.221521 5.708628 14 Au 14.317601 10.699757 5.536822 15 Au 7.163432 11.081497 6.982803 16 S 4.187261 8.438394 10.138663 17 S 15.913190 10.394569 3.751041 18 Au 12.697964 8.947659 7.026930 19 Au 11.545089 10.399990 9.365404 20 S 12.604137 11.224194 11.385914 21 Au 10.742274 11.450924 4.674460 22 S 11.771980 12.283914 2.640235 23 Au 12.771317 6.559089 8.529023 24 S 11.144303 16.312833 4.606213 25 S 11.561784 15.688617 10.338857 26 Au 10.502993 6.982587 7.023452 27 S 14.180972 5.762174 10.321772 28 Au 12.875653 6.463121 5.685623 29 S 14.935369 5.883517 4.551730 30 S 16.411477 9.799287 9.488045 31 Au 8.412608 5.754859 8.310752 32 S 6.644300 4.510597 9.396022 33 S 7.352840 4.690645 3.722216 34 S 6.749895 14.933197 3.732259 35 Au 9.519965 8.407504 9.353396 36 S 9.734337 7.109425 11.403905 37 Au 10.913371 8.614707 4.664221 38 S 11.175507 7.341433 2.612210 39 Au 7.132854 13.488326 8.340068 40 Au 5.532723 9.300765 5.631191 41 S 3.958128 7.820647 4.535284 42 S 6.952471 15.600642 9.497711 43 Au 5.402608 6.475775 9.713747 44 Au 5.666737 6.261998 4.169070 45 Au 9.263423 15.644327 9.899099 46 Au 8.947592 15.615726 4.196866 47 Au 15.306796 7.765888 9.846502 48 Au 15.459437 8.137426 4.208920 49 Au 10.995707 5.284072 3.738292 50 S 10.909301 3.125131 4.674809 51 Au 11.052867 3.437799 6.996674 52 Au 10.553456 5.214629 10.271424 53 S 11.310509 3.201173 9.312949 54 Au 13.614706 13.212816 3.774751 55 S 15.505814 14.290409 4.699928 56 Au 15.193045 14.264753 7.025145 57 Au 13.865881 12.859043 10.253306 58 S 15.251601 14.539975 9.350619 59 Au 5.469793 11.495418 3.695589 60 S 3.624683 12.649453 4.600817 61 Au 3.745607 12.383885 6.928617 62 Au 5.528365 11.884407 10.218832 63 S 3.412515 12.283426 9.250130 64 Au 9.993053 9.981925 7.006564 65 C 3.557122 8.395824 2.831285 66 C 6.850451 3.137701 4.577931 67 C 2.591536 8.297667 9.228001 68 C 7.102132 4.066463 11.122052 69 C 2.983384 14.022892 9.656590 70 C 2.143851 11.647136 4.179276 71 C 8.150723 11.618106 1.715239 72 C 7.410151 9.990001 12.228996 73 C 6.223065 15.397921 11.171187 74 C 12.236493 17.217234 9.567086 75 C 11.879669 16.394356 2.919885 76 C 5.619396 16.138608 4.541237 77 C 12.423108 10.782532 1.805762 78 C 15.314870 16.077761 4.317123 79 C 16.969299 14.030639 9.765721 80 C 11.283201 12.159897 12.256900 81 C 16.527208 10.489432 11.189466 82 C 15.142043 4.395112 9.550738 83 C 14.624393 5.302337 2.837181 84 C 17.532310 10.790567 4.523779 85 C 9.573522 7.537956 1.735063 86 C 12.527153 2.348863 4.289418 87 C 10.039234 1.942972 9.727794 88 C 11.204504 7.816339 12.243065 89 H 3.201775 7.527019 2.263142 90 H 4.429630 8.838173 2.339389 91 H 2.755924 9.140287 2.907417 92 H 6.570325 3.331847 5.619699 93 H 7.712806 2.458753 4.539749 94 H 6.003692 2.703326 4.030814 95 H 1.952005 7.591617 9.773742 96 H 2.745294 7.956593 8.197472 97 H 2.139323 9.297978 9.230209 98 H 7.830419 3.246124 11.087375 99 H 6.183571 3.726620 11.620685 100 H 7.533007 4.917686 11.662526 101 H 2.914023 14.105911 10.747927 102 H 2.005711 14.236470 9.206737 103 H 3.733771 14.717368 9.263762 104 H 2.182393 10.663008 4.659284 105 H 2.102780 11.538181 3.088278 106 H 1.261393 12.198015 4.529027 107 H 7.570943 11.964602 0.851093 108 H 9.092020 11.165784 1.380914 109 H 8.371186 12.457212 2.381850 110 H 8.394057 9.736802 12.643959 111 H 7.099661 9.204896 11.532469 112 H 6.677317 10.089704 13.040416 113 H 6.654243 14.543485 11.702871 114 H 5.142305 15.256911 11.051947 115 H 6.413082 16.327963 11.722622 116 H 11.920769 17.315766 8.522318 117 H 13.330431 17.139482 9.621970 118 H 11.886971 18.075598 10.155177 119 H 11.265769 17.078360 2.320311 120 H 11.918143 15.407306 2.446292 121 H 12.894550 16.797599 3.016460 122 H 4.620767 15.684951 4.535596 123 H 5.621569 17.059294 3.945687 124 H 5.928654 16.350206 5.570056 125 H 13.065093 11.108239 0.978450 126 H 11.563752 10.222157 1.418215 127 H 12.983077 10.143966 2.496047 128 H 15.339163 16.197917 3.226930 129 H 16.168685 16.598488 4.766756 130 H 14.379895 16.466920 4.734923 131 H 17.655369 14.794703 9.377820 132 H 17.204982 13.055832 9.323269 133 H 17.049252 13.985149 10.859157 134 H 10.608537 11.425059 12.714253 135 H 10.717587 12.791507 11.565445 136 H 11.756329 12.774134 13.032743 137 H 16.955674 11.496625 11.114789 138 H 17.201449 9.843383 11.766967 139 H 15.544570 10.538433 11.673196 140 H 15.495066 4.675178 8.553892 141 H 14.466100 3.533656 9.487076 142 H 15.989776 4.161886 10.207996 143 H 14.176649 4.301952 2.881595 144 H 15.597615 5.250249 2.329861 145 H 13.957548 5.979840 2.293992 146 H 17.629985 11.883478 4.508793 147 H 18.317666 10.330326 3.911744 148 H 17.588409 10.420527 5.552497 149 H 9.515101 6.775138 0.949102 150 H 9.559312 8.538666 1.287176 151 H 8.729071 7.436885 2.422885 152 H 12.595211 2.240083 3.198885 153 H 12.542044 1.357962 4.761962 154 H 13.361024 2.954117 4.665785 155 H 10.015193 1.844380 10.820106 156 H 10.348219 0.992221 9.275261 157 H 9.056230 2.239454 9.345994 158 H 12.034401 7.957881 11.543389 159 H 11.501496 7.136388 13.052090 160 H 10.912085 8.787835 12.660546 ---------------------------------------------------------------------- Energy is -20.837461181 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.135 4.544 Dihedral: 7 39 9 40 -5.405 -5.496 Dihedral: 40 9 31 10 5.881 5.258 Dihedral: 10 31 23 28 -5.478 -5.341 Dihedral: 28 23 12 14 5.515 4.829 Dihedral: 14 12 6 13 -5.331 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952485 18.89229578658991 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 290 -18979.0198712 -0.0001104 0.001640 0.026336 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623866Ha -20.4414564Ha 1.45E-02 270.7m 1 Ef -18978.617251Ha -20.4348405Ha 1.13E-02 270.7m 2 Ef -18978.624900Ha -20.4424904Ha 2.50E-03 270.8m 3 Ef -18978.624185Ha -20.4417750Ha 1.21E-03 270.8m 4 Ef -18978.624073Ha -20.4416627Ha 8.11E-04 270.9m 5 Ef -18978.624037Ha -20.4416268Ha 5.53E-04 270.9m 6 Ef -18978.624038Ha -20.4416278Ha 9.08E-05 271.0m 7 Ef -18978.624058Ha -20.4416481Ha 3.89E-05 271.0m 8 Ef -18978.624063Ha -20.4416526Ha 1.91E-05 271.1m 9 Ef -18978.624064Ha -20.4416542Ha 1.07E-05 271.1m 10 Ef -18978.624065Ha -20.4416549Ha 6.40E-06 271.2m 11 Ef -18978.624066Ha -20.4416557Ha 2.61E-06 271.2m 12 Ef -18978.624066Ha -20.4416561Ha 1.20E-06 271.3m 13 Ef -18978.624066Ha -20.4416563Ha 7.12E-07 271.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16924Ha -4.605eV Energy of Lowest Unoccupied Molecular Orbital: -0.11541Ha -3.141eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.659009 21.083762 17.674380 -0.000357 0.000625 -0.000085 df S 14.277879 21.942031 21.522037 0.000151 -0.000408 0.000054 df Au 15.833757 18.694887 8.770093 -0.000494 0.000157 0.000067 df S 13.551318 19.504576 4.861748 -0.000316 -0.000651 0.000521 df Au 18.059776 24.274823 13.254923 0.000322 0.000263 -0.000331 df Au 21.878659 26.602356 16.135364 -0.000325 0.001100 -0.000811 df Au 13.703143 25.286270 10.392399 -0.000226 0.001698 -0.000069 df Au 14.650867 15.446953 13.192113 -0.000122 0.000738 0.000097 df Au 10.719347 17.631620 16.003402 -0.001335 -0.001339 0.000178 df Au 16.033194 11.207255 10.322699 -0.002254 -0.001203 -0.000857 df Au 23.358661 22.500677 13.312395 0.000086 0.000193 0.000417 df Au 27.333080 20.203274 15.811646 -0.002140 0.000352 0.000088 df Au 22.033409 26.876858 10.785951 0.000280 -0.001396 -0.000349 df Au 27.056340 20.220425 10.465912 0.001573 -0.001341 0.000370 df Au 13.540036 20.942613 13.195290 -0.000236 0.000479 -0.000014 df S 7.904856 15.945236 19.144996 0.000567 0.000151 -0.000381 df S 30.079411 19.648562 7.102079 0.000463 0.000881 0.000152 df Au 23.994566 16.904556 13.279089 -0.000050 -0.000141 -0.000241 df Au 21.814173 19.645551 17.698145 0.000200 0.000433 0.000141 df S 23.815009 21.214441 21.516632 -0.000084 -0.000262 -0.000754 df Au 20.304445 21.635899 8.838724 0.000061 -0.000007 -0.000189 df S 22.250789 23.214387 4.992469 -0.000243 -0.000473 0.000034 df Au 24.134047 12.393135 16.115203 0.001925 -0.001096 0.000183 df S 21.056201 30.825438 8.701400 -0.000823 -0.000535 0.000933 df S 21.852124 29.658066 19.527559 -0.000487 0.001007 0.000374 df Au 19.847654 13.197573 13.273981 -0.000519 -0.000296 0.001015 df S 26.806234 10.883445 19.495708 -0.000113 -0.000285 0.000515 df Au 24.328043 12.207381 10.742974 -0.001277 0.000506 0.000051 df S 28.223667 11.122936 8.598892 -0.000026 0.000876 -0.001348 df S 31.013977 18.522303 17.931702 0.000042 -0.000100 0.000333 df Au 15.894900 10.882390 15.711329 0.002083 0.001744 0.000001 df S 12.557199 8.523894 17.758233 0.000519 -0.000010 0.000253 df S 13.891335 8.854683 7.046039 0.000448 -0.000294 -0.000326 df S 12.747594 28.227150 7.061841 -0.000084 -0.000014 0.000656 df Au 17.987357 15.884128 17.678825 -0.000402 0.000071 0.000185 df S 18.402835 13.431763 21.553809 0.000733 0.000520 0.000143 df Au 20.621840 16.277730 8.812488 0.000005 -0.000480 -0.000144 df S 21.113845 13.871163 4.932644 0.000073 0.000178 0.000591 df Au 13.479721 25.486661 15.761069 0.000582 -0.001762 0.000208 df Au 10.459116 17.580819 10.638351 0.001859 0.001502 -0.000064 df S 7.477965 14.779289 8.570187 0.000063 -0.000442 0.000340 df S 13.139795 29.478426 17.947595 0.000051 -0.000488 0.000357 df Au 10.200698 12.235627 18.347242 0.000225 0.000292 0.000450 df Au 10.702400 11.824650 7.885781 -0.000322 0.000205 -0.000320 df Au 17.503462 29.573698 18.703561 0.000949 -0.000343 0.000775 df Au 16.903909 29.514760 7.932526 0.000680 -0.000395 -0.000497 df Au 28.932916 14.673512 18.599694 0.000226 0.000165 -0.000182 df Au 29.223493 15.380002 7.958214 0.000111 -0.001064 -0.000110 df Au 20.778346 9.982803 7.062970 0.000076 -0.000147 -0.000134 df S 20.622425 5.904261 8.837810 0.000099 -0.000023 -0.000183 df Au 20.891284 6.487156 13.222945 0.000016 0.000406 0.000216 df Au 19.942456 9.849630 19.411496 0.000242 -0.000153 -0.000064 df S 21.370408 6.041148 17.600005 0.000046 0.000124 -0.000251 df Au 25.735170 24.966413 7.137508 -0.000687 -0.000070 0.000217 df S 29.305828 27.004635 8.883144 0.000536 0.000815 0.000207 df Au 28.710355 26.955016 13.275702 -0.000211 0.000529 -0.000007 df Au 26.203966 24.300887 19.378034 0.000419 -0.000336 -0.000149 df S 28.824716 27.475984 17.672901 -0.000495 0.000043 -0.000087 df Au 10.335845 21.726668 6.984492 0.000279 -0.000317 0.000222 df S 6.847319 23.904384 8.694458 0.000291 -0.000002 -0.000376 df Au 7.078298 23.402184 13.093989 -0.000134 0.000276 0.000082 df Au 10.443595 22.455644 19.309287 -0.000146 -0.000182 0.000004 df S 6.448132 23.213242 17.477820 0.000005 -0.000397 0.000171 df Au 18.884142 18.862715 13.241448 -0.000479 -0.000110 0.000044 df C 6.727959 15.865318 5.346711 -0.000271 0.000537 -0.001343 df C 12.947565 5.923593 8.667254 0.000023 0.000005 0.000144 df C 4.895445 15.682711 17.420901 0.000522 0.000119 -0.000303 df C 13.420536 7.694702 21.018962 -0.000455 0.000455 -0.000971 df C 5.643814 26.503049 18.245681 -0.000267 0.000393 0.000205 df C 4.052245 22.004889 7.897365 -0.000064 0.000152 -0.000054 df C 15.401704 21.962403 3.249368 0.000427 0.000501 -0.000627 df C 13.998114 18.873927 23.101872 0.000169 0.001468 -0.000807 df C 11.765863 29.093385 21.114207 -0.000169 -0.000103 0.000029 df C 23.126152 32.538207 18.061721 -0.000472 -0.001251 0.000178 df C 22.444128 30.977938 5.511574 0.000439 -0.000023 -0.000110 df C 10.612079 30.500573 8.598697 -0.000250 0.000243 0.000415 df C 23.480906 20.376110 3.422144 -0.000251 -0.000289 0.000082 df C 28.936709 30.379904 8.160145 -0.000104 0.000034 -0.000432 df C 32.068901 26.509586 18.452053 0.000183 0.000308 -0.000132 df C 21.319396 22.986932 23.152716 -0.000427 0.000274 0.000438 df C 31.226670 19.818166 21.149112 -0.000150 -0.000129 -0.000430 df C 28.614788 8.299648 18.030029 0.000848 -0.000638 -0.000421 df C 27.634126 10.027890 5.358466 0.000073 0.000667 0.001441 df C 33.138356 20.394380 8.565675 -0.000129 -0.000255 -0.000060 df C 18.084665 14.242576 3.283716 -0.000095 0.000130 -0.000197 df C 23.679465 4.439921 8.106792 -0.001229 0.000439 0.000452 df C 18.962768 3.666189 18.383167 -0.000087 -0.000313 0.000067 df C 21.178478 14.771652 23.132736 -0.001116 -0.000383 -0.000702 df H 6.048863 14.226328 4.277603 0.000393 0.000319 0.000576 df H 8.380732 16.690617 4.420219 -0.000667 -0.000159 0.000171 df H 5.223276 17.279265 5.487602 0.000212 -0.000439 -0.000141 df H 12.418454 6.288828 10.635321 -0.000132 0.000194 -0.000058 df H 14.578041 4.641859 8.594678 0.000217 -0.000563 -0.000417 df H 11.346005 5.101464 7.636935 -0.000312 -0.000089 -0.000012 df H 3.687733 14.347252 18.451192 -0.000089 -0.000090 0.000362 df H 5.180827 15.036236 15.473798 -0.000213 -0.000242 -0.000408 df H 4.036690 17.571395 17.426888 -0.000240 0.000629 0.000375 df H 14.808141 6.155601 20.959320 0.000567 -0.000356 0.000006 df H 11.687590 7.045452 21.959885 -0.000769 -0.000112 -0.000128 df H 14.224285 9.308218 22.037681 0.000331 0.000303 0.000626 df H 5.515281 26.663667 20.307472 0.000071 0.000031 -0.000530 df H 3.796322 26.908781 17.397201 0.000264 -0.000020 0.000206 df H 7.063676 27.811287 17.499765 -0.000002 0.000106 -0.000032 df H 4.133488 20.144038 8.801802 -0.000146 -0.000318 0.000227 df H 3.975933 21.802920 5.835890 0.000164 -0.000416 0.000226 df H 2.382751 23.040568 8.561466 -0.000094 0.000104 -0.000118 df H 14.306312 22.622983 1.619238 0.000462 -0.000124 0.000181 df H 17.178631 21.107626 2.614535 -0.000112 0.000277 0.000182 df H 15.821095 23.541490 4.515432 -0.000304 -0.000486 -0.000463 df H 15.857870 18.391820 23.887340 0.000665 -0.000338 0.000409 df H 13.408037 17.388827 21.786626 0.000031 -0.000224 -0.000208 df H 12.613738 19.057147 24.638147 -0.000403 -0.000301 0.000729 df H 12.589024 27.482280 22.118511 -0.000063 -0.000339 0.000129 df H 9.725051 28.814848 20.894476 -0.000360 0.000278 -0.000295 df H 12.119099 30.854973 22.151060 0.000092 0.000267 -0.000437 df H 22.525158 32.729731 16.088686 0.000347 0.000297 -0.000449 df H 25.195525 32.393257 18.157847 0.000946 0.000100 0.000132 df H 22.472090 34.164916 19.172702 -0.000411 0.000442 0.000421 df H 21.287860 32.278183 4.385345 -0.000184 -0.000354 0.000217 df H 22.503514 29.116034 4.611069 0.000524 0.000074 -0.000302 df H 24.364162 31.732160 5.688936 0.000092 0.000203 -0.000137 df H 8.726261 29.641662 8.594120 0.000144 0.000017 -0.000151 df H 10.611325 32.239135 7.473024 0.000160 -0.000611 0.000325 df H 11.199925 30.904162 10.539359 -0.000364 -0.000087 -0.000700 df H 24.692480 20.986898 1.854875 -0.000041 0.000126 -0.000034 df H 21.856572 19.314109 2.694474 -0.000188 -0.000055 0.000202 df H 24.544085 19.172995 4.726012 -0.000121 -0.000374 -0.000187 df H 28.978927 30.609779 6.100033 0.000125 0.000071 0.000025 df H 30.549099 31.369693 9.009024 0.000003 -0.000297 0.000125 df H 27.166583 31.111468 8.949536 -0.000714 0.000175 0.000408 df H 33.365522 27.948435 17.712318 0.000244 -0.000158 0.000323 df H 32.509345 24.665344 17.619137 -0.000003 -0.000264 -0.000099 df H 32.223083 26.427043 20.517435 -0.000154 -0.000077 -0.000273 df H 20.042658 21.602431 24.019124 0.000182 -0.000060 0.000047 df H 20.254353 24.178682 21.841940 0.000319 -0.000333 0.000190 df H 22.210195 24.148300 24.619179 -0.000154 -0.000203 -0.000157 df H 32.026467 21.723732 21.012217 0.000225 -0.000051 -0.000203 df H 32.502027 18.600494 22.239747 -0.000216 -0.000009 -0.000042 df H 29.369659 19.901825 22.059465 -0.000540 0.000188 0.000040 df H 29.274237 8.827062 16.143687 -0.000299 0.000290 0.000846 df H 27.336601 6.671826 17.914545 -0.000057 0.000459 0.000295 df H 30.221409 7.857257 19.263980 -0.000293 -0.000387 0.000053 df H 26.778869 8.141463 5.439773 -0.000158 -0.000566 -0.000191 df H 29.472790 9.925560 4.398806 0.000558 0.000119 -0.000344 df H 26.379184 11.314699 4.334690 0.000411 0.000164 -0.000243 df H 33.322625 22.460251 8.537861 -0.000370 0.000131 -0.000308 df H 34.622614 19.524117 7.408785 -0.000202 -0.000117 -0.000144 df H 33.243943 19.694754 10.509820 0.000081 -0.000105 -0.000226 df H 17.972168 12.801261 1.799156 -0.000153 0.000318 0.000252 df H 18.057166 16.132296 2.434565 -0.000125 -0.000146 -0.000005 df H 16.490006 14.051364 4.585021 0.000653 0.000195 -0.000283 df H 23.804942 4.227878 6.046194 0.000060 0.000086 -0.000416 df H 23.712456 2.570783 9.005418 0.000011 -0.000248 0.000297 df H 25.255932 5.585698 8.812241 0.000815 0.000300 0.000100 df H 18.918710 3.476908 20.446807 0.000431 0.000357 -0.000319 df H 19.543255 1.870447 17.525239 -0.000097 0.000144 0.000073 df H 17.105370 4.226664 17.660931 -0.000254 0.000087 -0.000044 df H 22.745687 15.037059 21.807828 -0.000063 -0.000232 -0.000360 df H 21.747395 13.490427 24.663115 0.000360 -0.000182 0.000668 df H 20.625705 16.609263 23.921384 -0.000146 0.000571 0.000238 df binding energy -20.8375677Ha -567.01931eV -13076.032kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.4693750Ha Electrostatic = 1.3780715Ha Exchange-correlation = 7.3437249Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3959114Ha ===================== Total DFT-D energy = -18979.0199777Ha Total Energy Binding E Time Iter Ef -18979.019978Ha -20.8375677Ha 271.5m 15 Df binding energy extrapolated to T=0K -20.8375677 Ha -567.01931 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 291 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.815568 11.157047 9.352879 2 S 7.555528 11.611223 11.388972 3 Au 8.378863 9.892908 4.640934 4 S 7.171049 10.321377 2.572726 5 Au 9.556822 12.845683 7.014203 6 Au 11.577688 14.077360 8.538467 7 Au 7.251391 13.380918 5.499421 8 Au 7.752905 8.174175 6.980966 9 Au 5.672434 9.330251 8.468635 10 Au 8.484401 5.930624 5.462537 11 Au 12.360871 11.906845 7.044616 12 Au 14.464043 10.691112 8.367163 13 Au 11.659578 14.222621 5.707679 14 Au 14.317598 10.700188 5.538322 15 Au 7.165079 11.082354 6.982647 16 S 4.183070 8.437856 10.131096 17 S 15.917339 10.397571 3.758259 18 Au 12.697378 8.945506 7.026991 19 Au 11.543563 10.395978 9.365455 20 S 12.602360 11.226199 11.386111 21 Au 10.744650 11.449225 4.677252 22 S 11.774610 12.284524 2.641901 23 Au 12.771188 6.558165 8.527798 24 S 11.142462 16.312119 4.604582 25 S 11.563646 15.694373 10.333539 26 Au 10.502926 6.983855 7.024288 27 S 14.185248 5.759271 10.316684 28 Au 12.873846 6.459868 5.684937 29 S 14.935321 5.886004 4.550337 30 S 16.411890 9.801581 9.489048 31 Au 8.411219 5.758713 8.314077 32 S 6.644984 4.510651 9.397252 33 S 7.350978 4.685696 3.728603 34 S 6.745736 14.937164 3.736965 35 Au 9.518500 8.405519 9.355231 36 S 9.738361 7.107783 11.405785 37 Au 10.912608 8.613804 4.663368 38 S 11.172966 7.340303 2.610243 39 Au 7.133161 13.486960 8.340399 40 Au 5.534726 9.303369 5.629573 41 S 3.957168 7.820863 4.535148 42 S 6.953280 15.599311 9.497458 43 Au 5.397977 6.474815 9.708942 44 Au 5.663466 6.257336 4.172975 45 Au 9.262433 15.649727 9.897498 46 Au 8.945163 15.618538 4.197712 47 Au 15.310640 7.764888 9.842534 48 Au 15.464407 8.138747 4.211306 49 Au 10.995427 5.282672 3.737563 50 S 10.912917 3.124401 4.676768 51 Au 11.055191 3.432855 6.997281 52 Au 10.553093 5.212200 10.272121 53 S 11.308733 3.196838 9.313521 54 Au 13.618465 13.211657 3.777007 55 S 15.507976 14.290238 4.700757 56 Au 15.192866 14.263980 7.025199 57 Au 13.866542 12.859476 10.254414 58 S 15.253383 14.539665 9.352097 59 Au 5.469494 11.497258 3.696034 60 S 3.623445 12.649655 4.600909 61 Au 3.745674 12.383903 6.929040 62 Au 5.526512 11.883015 10.218035 63 S 3.412205 12.283919 9.248864 64 Au 9.993058 9.981719 7.007072 65 C 3.560282 8.395565 2.829358 66 C 6.851556 3.134630 4.586513 67 C 2.590558 8.298933 9.218744 68 C 7.101842 4.071861 11.122756 69 C 2.986578 14.024809 9.655199 70 C 2.144356 11.644486 4.179106 71 C 8.150231 11.622003 1.719491 72 C 7.407483 9.987652 12.224984 73 C 6.226226 15.395557 11.173157 74 C 12.237832 17.218478 9.557851 75 C 11.876921 16.392819 2.916599 76 C 5.615670 16.140208 4.550235 77 C 12.425560 10.782573 1.810921 78 C 15.312647 16.076353 4.318163 79 C 16.970131 14.028269 9.764406 80 C 11.281739 12.164160 12.251890 81 C 16.524442 10.487322 11.191628 82 C 15.142294 4.391985 9.541080 83 C 14.623350 5.306531 2.835578 84 C 17.536063 10.792241 4.532760 85 C 9.569993 7.536847 1.737668 86 C 12.530633 2.349505 4.289929 87 C 10.034665 1.940064 9.727953 88 C 11.207168 7.816822 12.241317 89 H 3.200920 7.528248 2.263610 90 H 4.434893 8.832294 2.339079 91 H 2.764039 9.143793 2.903914 92 H 6.571563 3.327904 5.627970 93 H 7.714367 2.456366 4.548108 94 H 6.004047 2.699579 4.041292 95 H 1.951464 7.592239 9.763951 96 H 2.741576 7.956833 8.188381 97 H 2.136125 9.298382 9.221912 98 H 7.836131 3.257404 11.091194 99 H 6.184807 3.728293 11.620671 100 H 7.527167 4.925697 11.661839 101 H 2.918561 14.109805 10.746251 102 H 2.008927 14.239514 9.206203 103 H 3.737936 14.717099 9.260477 104 H 2.187347 10.659766 4.657713 105 H 2.103973 11.537608 3.088220 106 H 1.260897 12.192544 4.530533 107 H 7.570574 11.971567 0.856864 108 H 9.090540 11.169675 1.383552 109 H 8.372163 12.457620 2.389464 110 H 8.391624 9.732532 12.640636 111 H 7.095227 9.201771 11.528986 112 H 6.674903 10.084608 13.037946 113 H 6.661825 14.542996 11.704612 114 H 5.146276 15.248161 11.056881 115 H 6.413151 16.327748 11.721836 116 H 11.919800 17.319828 8.513766 117 H 13.332897 17.141773 9.608719 118 H 11.891718 18.079295 10.145757 119 H 11.265050 17.080879 2.320625 120 H 11.908347 15.407542 2.440073 121 H 12.892959 16.791936 3.010455 122 H 4.617738 15.685692 4.547812 123 H 5.615272 17.060215 3.954554 124 H 5.926745 16.353778 5.577189 125 H 13.066698 11.105788 0.981558 126 H 11.566000 10.220586 1.425854 127 H 12.988170 10.145912 2.500898 128 H 15.334988 16.197997 3.227998 129 H 16.165887 16.600126 4.767370 130 H 14.375937 16.463480 4.735890 131 H 17.656274 14.789675 9.372955 132 H 17.203204 13.052338 9.323646 133 H 17.051721 13.984589 10.857359 134 H 10.606118 11.431514 12.710373 135 H 10.718142 12.794807 11.558257 136 H 11.753129 12.778730 13.027909 137 H 16.947677 11.495704 11.119186 138 H 17.199332 9.842957 11.768767 139 H 15.541754 10.531592 11.673366 140 H 15.491259 4.671080 8.542871 141 H 14.465906 3.530578 9.479969 142 H 15.992481 4.157881 10.194059 143 H 14.170767 4.308276 2.878604 144 H 15.596329 5.252380 2.327748 145 H 13.959263 5.987481 2.293819 146 H 17.633574 11.885453 4.518042 147 H 18.321498 10.331718 3.920560 148 H 17.591937 10.422015 5.561557 149 H 9.510461 6.774136 0.952072 150 H 9.555441 8.536843 1.288316 151 H 8.726135 7.435662 2.426289 152 H 12.597033 2.237297 3.199508 153 H 12.548092 1.360400 4.765462 154 H 13.364863 2.955824 4.663237 155 H 10.011350 1.839901 10.819984 156 H 10.341845 0.989798 9.273957 157 H 9.051772 2.236654 9.345762 158 H 12.036499 7.957269 11.540206 159 H 11.508226 7.138827 13.051158 160 H 10.914653 8.789243 12.658651 ---------------------------------------------------------------------- Energy is -20.837567677 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.124 4.544 Dihedral: 7 39 9 40 -5.395 -5.496 Dihedral: 40 9 31 10 5.797 5.258 Dihedral: 10 31 23 28 -5.447 -5.341 Dihedral: 28 23 12 14 5.476 4.829 Dihedral: 14 12 6 13 -5.301 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952485 18.89229578658990 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 291 -18979.0199777 -0.0001065 0.001468 0.043650 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623586Ha -20.4411763Ha 1.45E-02 271.6m 1 Ef -18978.617176Ha -20.4347657Ha 1.13E-02 271.7m 2 Ef -18978.624838Ha -20.4424278Ha 2.50E-03 271.7m 3 Ef -18978.624142Ha -20.4417323Ha 1.25E-03 271.8m 4 Ef -18978.624027Ha -20.4416167Ha 8.41E-04 271.8m 5 Ef -18978.623986Ha -20.4415757Ha 5.60E-04 271.9m 6 Ef -18978.623984Ha -20.4415737Ha 9.13E-05 271.9m 7 Ef -18978.624004Ha -20.4415938Ha 3.84E-05 272.0m 8 Ef -18978.624008Ha -20.4415978Ha 1.85E-05 272.0m 9 Ef -18978.624009Ha -20.4415991Ha 1.06E-05 272.1m 10 Ef -18978.624010Ha -20.4416002Ha 5.79E-06 272.1m 11 Ef -18978.624011Ha -20.4416012Ha 2.49E-06 272.1m 12 Ef -18978.624012Ha -20.4416017Ha 1.04E-06 272.2m 13 Ef -18978.624012Ha -20.4416019Ha 6.15E-07 272.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16932Ha -4.607eV Energy of Lowest Unoccupied Molecular Orbital: -0.11549Ha -3.143eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.659488 21.080787 17.675932 -0.000191 0.000500 -0.000097 df S 14.271567 21.933950 21.523366 0.000037 -0.000611 0.000286 df Au 15.833357 18.697309 8.769577 -0.000711 0.000248 -0.000089 df S 13.553017 19.511207 4.864093 -0.000289 -0.000501 0.000708 df Au 18.061594 24.277167 13.256054 0.000283 0.000358 -0.000363 df Au 21.879961 26.604957 16.134688 -0.000319 0.001092 -0.000799 df Au 13.705626 25.282755 10.393109 -0.000080 0.001299 0.000293 df Au 14.651699 15.448511 13.194204 -0.000103 0.000765 0.000261 df Au 10.719693 17.633955 16.000074 -0.001241 -0.001335 0.000097 df Au 16.033368 11.207424 10.325196 -0.002265 -0.001192 -0.000918 df Au 23.361310 22.503700 13.315434 0.000078 0.000386 0.000396 df Au 27.330386 20.201972 15.817319 -0.002114 0.000419 0.000138 df Au 22.035451 26.877166 10.784632 0.000372 -0.001479 -0.000230 df Au 27.058477 20.220909 10.469895 0.001833 -0.001361 0.000013 df Au 13.542272 20.942666 13.193439 -0.000273 0.000574 -0.000170 df S 7.890352 15.947967 19.129583 0.000468 0.000182 -0.000316 df S 30.089809 19.655376 7.118089 -0.000240 0.000740 0.000192 df Au 23.994594 16.900456 13.280869 -0.000222 -0.000411 -0.000153 df Au 21.811801 19.640304 17.697022 -0.000178 0.000162 -0.000100 df S 23.811748 21.220755 21.517802 -0.000298 -0.000000 -0.000245 df Au 20.308457 21.634616 8.844398 -0.000021 -0.000126 0.000101 df S 22.257530 23.211516 4.993823 -0.000310 -0.000396 -0.000300 df Au 24.133526 12.390207 16.113730 0.001825 -0.000977 0.000044 df S 21.049982 30.822720 8.694666 -0.001021 -0.000419 0.000885 df S 21.862481 29.669568 19.516468 -0.000055 0.000694 0.000488 df Au 19.849303 13.198263 13.274025 -0.000192 -0.000219 0.000944 df S 26.815729 10.871613 19.482775 -0.000137 -0.000107 0.000702 df Au 24.325601 12.203179 10.742287 -0.001477 0.000399 0.000186 df S 28.222900 11.128382 8.593780 0.000063 0.000874 -0.000971 df S 31.012679 18.522768 17.936727 0.000062 0.000098 0.000304 df Au 15.892914 10.887358 15.716296 0.002008 0.001732 0.000084 df S 12.556082 8.529765 17.765531 0.000634 -0.000066 0.000651 df S 13.887403 8.840219 7.061343 0.000464 -0.000225 -0.000497 df S 12.734160 28.235929 7.071860 0.000204 -0.000233 0.000058 df Au 17.985865 15.883129 17.680241 -0.000415 0.000275 0.000132 df S 18.410710 13.430762 21.556149 0.000846 0.000390 0.000131 df Au 20.622408 16.277791 8.811952 0.000018 -0.000391 -0.000042 df S 21.107797 13.869191 4.929175 -0.000049 0.000234 0.000136 df Au 13.480586 25.483606 15.761025 0.000553 -0.001844 0.000041 df Au 10.460449 17.583541 10.635862 0.002001 0.001796 0.000101 df S 7.478648 14.778027 8.563924 -0.000269 -0.000470 0.000074 df S 13.147044 29.474535 17.950778 0.000704 -0.000441 0.000058 df Au 10.188746 12.238088 18.339086 0.000097 0.000314 0.000344 df Au 10.699202 11.813263 7.892140 -0.000221 0.000034 -0.000344 df Au 17.506091 29.582436 18.701470 -0.000003 -0.000264 0.000719 df Au 16.893899 29.518652 7.936541 0.000753 -0.000357 -0.000462 df Au 28.939194 14.666152 18.592776 0.000221 0.000165 -0.000121 df Au 29.234549 15.386566 7.963477 0.000322 -0.000683 -0.000160 df Au 20.779223 9.980899 7.063556 0.000094 -0.000159 -0.000117 df S 20.632538 5.902032 8.840999 -0.000045 0.000118 0.000249 df Au 20.895961 6.477122 13.223553 0.000019 0.000252 -0.000106 df Au 19.940845 9.846729 19.412636 0.000018 -0.000007 0.000029 df S 21.363611 6.033829 17.601932 0.000316 0.000105 -0.000364 df Au 25.741152 24.967148 7.139762 -0.000202 0.000060 0.000457 df S 29.304337 27.010757 8.881866 0.000142 0.000790 0.000036 df Au 28.712404 26.956540 13.273912 -0.000245 0.000519 -0.000397 df Au 26.204900 24.303485 19.378232 0.000342 -0.000366 -0.000127 df S 28.833505 27.474093 17.674509 -0.000097 0.000093 0.000281 df Au 10.334793 21.728552 6.984073 0.000418 -0.000415 0.000153 df S 6.840954 23.900156 8.691818 0.000308 -0.000011 -0.000386 df Au 7.075886 23.404442 13.092248 -0.000138 0.000256 0.000425 df Au 10.440539 22.454184 19.307377 -0.000211 -0.000146 -0.000020 df S 6.449153 23.220858 17.473508 0.000098 -0.000345 -0.000142 df Au 18.885607 18.861988 13.241692 -0.000411 -0.000170 0.000089 df C 6.740169 15.860566 5.337808 -0.000306 0.000272 -0.001148 df C 12.949940 5.916233 8.699531 0.000474 -0.000148 -0.000179 df C 4.891108 15.687520 17.390251 0.000780 0.000718 0.000140 df C 13.416399 7.712660 21.028450 -0.000335 0.000019 -0.001042 df C 5.654469 26.512638 18.240953 0.000045 0.000298 0.000225 df C 4.051386 21.990559 7.896693 -0.000252 -0.000058 -0.000202 df C 15.403717 21.971917 3.258526 0.000230 0.000079 -0.000588 df C 13.990973 18.864517 23.096248 0.000162 0.001964 -0.000910 df C 11.780031 29.087721 21.123033 -0.000203 0.000067 0.000013 df C 23.131993 32.542350 18.030848 -0.000151 -0.001896 0.000688 df C 22.429342 30.970659 5.500377 0.000574 0.000095 -0.000008 df C 10.603329 30.503352 8.632016 -0.000777 -0.000242 0.000106 df C 23.489030 20.370194 3.431591 -0.000394 -0.000106 0.000302 df C 28.926131 30.384621 8.163749 -0.000252 -0.000439 -0.000157 df C 32.073877 26.496411 18.448153 -0.000022 0.000092 0.000137 df C 21.315972 22.996441 23.142635 -0.000027 -0.000108 0.000170 df C 31.214330 19.807573 21.159649 0.000238 -0.000069 -0.000282 df C 28.614416 8.290969 17.997484 0.000497 -0.000479 0.000084 df C 27.632035 10.043248 5.346636 0.000468 0.000258 0.000967 df C 33.145274 20.400941 8.595591 -0.000213 0.000184 -0.000120 df C 18.075362 14.240314 3.290530 0.000336 0.000243 0.000039 df C 23.694256 4.443991 8.109113 -0.000766 0.000224 0.000248 df C 18.948565 3.663539 18.380642 -0.000226 -0.000379 -0.000017 df C 21.188491 14.773570 23.128808 -0.001169 -0.000511 -0.000595 df H 6.046954 14.224019 4.273890 0.000325 0.000273 0.000606 df H 8.400771 16.669662 4.409641 -0.000459 -0.000001 0.000108 df H 5.248122 17.289178 5.472099 0.000093 -0.000281 -0.000168 df H 12.426727 6.287634 10.669332 -0.000223 0.000121 0.000352 df H 14.579908 4.635172 8.628131 -0.000014 -0.000380 -0.000326 df H 11.344222 5.088610 7.679056 -0.000477 -0.000130 -0.000066 df H 3.679743 14.348294 18.411667 -0.000106 -0.000088 0.000341 df H 5.182788 15.043873 15.441625 -0.000296 -0.000448 -0.000841 df H 4.028102 17.573161 17.396208 -0.000222 0.000252 0.000369 df H 14.821203 6.190196 20.975462 0.000468 0.000008 -0.000017 df H 11.685432 7.048986 21.962793 -0.000863 -0.000010 -0.000218 df H 14.199748 9.336260 22.046400 0.000329 0.000294 0.000500 df H 5.526230 26.675720 20.302925 0.000062 0.000097 -0.000412 df H 3.807640 26.923451 17.391933 0.000094 0.000008 0.000096 df H 7.077243 27.816542 17.493868 -0.000093 0.000023 -0.000026 df H 4.142836 20.130106 8.800495 -0.000060 -0.000211 0.000224 df H 3.975725 21.790707 5.835285 0.000261 -0.000360 0.000295 df H 2.378662 23.019500 8.563482 -0.000129 0.000150 -0.000071 df H 14.310203 22.636150 1.627504 0.000319 -0.000062 -0.000097 df H 17.182432 21.119521 2.623843 0.000039 0.000226 0.000127 df H 15.821458 23.548187 4.530786 -0.000229 -0.000212 -0.000078 df H 15.851028 18.379695 23.880669 0.000802 -0.000318 0.000536 df H 13.397159 17.380795 21.779779 -0.000167 -0.000433 -0.000324 df H 12.608314 19.044220 24.634382 -0.000342 -0.000398 0.000683 df H 12.618885 27.484486 22.129961 -0.000017 -0.000803 0.000283 df H 9.740517 28.788859 20.910626 -0.000660 0.000132 -0.000191 df H 12.122210 30.857001 22.152451 0.000179 0.000672 -0.000313 df H 22.525230 32.725376 16.056363 0.000180 0.000479 -0.001212 df H 25.201697 32.400387 18.120256 0.000877 0.000242 0.000082 df H 22.483118 34.178368 19.133947 -0.000436 0.000935 0.000592 df H 21.277430 32.282393 4.383375 -0.000138 -0.000387 0.000309 df H 22.468602 29.110466 4.594084 0.000377 -0.000118 -0.000482 df H 24.355399 31.711731 5.669628 0.000158 0.000347 -0.000234 df H 8.717504 29.645437 8.633924 0.000207 0.000199 -0.000072 df H 10.595399 32.248391 7.513741 0.000083 -0.000163 0.000094 df H 11.200683 30.900448 10.573683 -0.000227 0.000170 0.000094 df H 24.698406 20.975824 1.860068 0.000073 0.000040 -0.000095 df H 21.864209 19.304842 2.709078 -0.000318 -0.000020 0.000156 df H 24.557577 19.171210 4.735817 0.000110 -0.000476 -0.000181 df H 28.966404 30.618983 6.103368 0.000044 0.000151 -0.000183 df H 30.535657 31.380007 9.013786 0.000211 -0.000110 0.000238 df H 27.153999 31.111487 8.952599 -0.000640 0.000209 0.000308 df H 33.374672 27.927401 17.699524 0.000284 -0.000108 0.000206 df H 32.505017 24.648608 17.619517 -0.000014 -0.000051 -0.000042 df H 32.231605 26.419415 20.512567 -0.000274 -0.000068 -0.000573 df H 20.036552 21.615758 24.010006 0.000357 0.000100 0.000050 df H 20.253533 24.186873 21.827763 0.000241 -0.000249 0.000102 df H 22.202105 24.159729 24.610447 -0.000238 -0.000277 -0.000100 df H 31.996444 21.720163 21.029684 0.000087 -0.000186 -0.000260 df H 32.497133 18.595266 22.246431 -0.000404 0.000031 -0.000102 df H 29.355499 19.871967 22.067403 -0.000557 0.000150 0.000000 df H 29.265077 8.823036 16.106739 -0.000055 0.000351 0.000128 df H 27.336515 6.661599 17.881171 -0.000106 0.000066 0.000170 df H 30.228630 7.841215 19.220330 -0.000092 -0.000497 0.000215 df H 26.759346 8.164051 5.422805 -0.000375 -0.000735 -0.000113 df H 29.473364 9.931381 4.393852 0.000562 0.000254 -0.000208 df H 26.389405 11.344704 4.323890 0.000152 0.000421 -0.000415 df H 33.329633 22.466725 8.568573 -0.000363 0.000105 -0.000261 df H 34.635105 19.529524 7.443960 0.000202 -0.000345 -0.000474 df H 33.242468 19.701919 10.542234 0.000151 -0.000232 0.000324 df H 17.959359 12.798390 1.806287 -0.000106 0.000250 0.000164 df H 18.047260 16.129100 2.438955 -0.000048 -0.000138 -0.000073 df H 16.481368 14.049878 4.594615 0.000299 0.000128 -0.000096 df H 23.815700 4.224752 6.049756 -0.000021 0.000075 -0.000212 df H 23.735166 2.579328 9.015254 0.000073 -0.000002 0.000245 df H 25.266327 5.597384 8.809447 0.000546 0.000156 0.000116 df H 18.904667 3.468606 20.444152 0.000481 0.000297 -0.000175 df H 19.524625 1.869143 17.518458 -0.000249 0.000386 0.000108 df H 17.092404 4.226538 17.657715 -0.000186 -0.000131 -0.000117 df H 22.754459 15.035165 21.801229 0.000047 -0.000360 -0.000376 df H 21.761266 13.495242 24.659405 0.000413 -0.000048 0.000494 df H 20.636267 16.612679 23.916087 -0.000252 0.000765 0.000375 df binding energy -20.8376920Ha -567.02269eV -13076.110kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.5423164Ha Electrostatic = 1.4531345Ha Exchange-correlation = 7.3416577Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3960901Ha ===================== Total DFT-D energy = -18979.0201020Ha Total Energy Binding E Time Iter Ef -18979.020102Ha -20.8376920Ha 272.5m 15 Df binding energy extrapolated to T=0K -20.8376920 Ha -567.02269 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 292 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.815821 11.155472 9.353701 2 S 7.552188 11.606946 11.389675 3 Au 8.378651 9.894190 4.640660 4 S 7.171948 10.324886 2.573967 5 Au 9.557784 12.846924 7.014802 6 Au 11.578377 14.078737 8.538109 7 Au 7.252705 13.379058 5.499796 8 Au 7.753345 8.175000 6.982072 9 Au 5.672617 9.331487 8.466874 10 Au 8.484493 5.930713 5.463859 11 Au 12.362273 11.908445 7.046224 12 Au 14.462617 10.690423 8.370165 13 Au 11.660659 14.222784 5.706981 14 Au 14.318730 10.700444 5.540430 15 Au 7.166262 11.082381 6.981667 16 S 4.175394 8.439301 10.122939 17 S 15.922841 10.401177 3.766730 18 Au 12.697392 8.943336 7.027933 19 Au 11.542308 10.393202 9.364861 20 S 12.600634 11.229540 11.386730 21 Au 10.746772 11.448546 4.680254 22 S 11.778178 12.283005 2.642617 23 Au 12.770912 6.556615 8.527019 24 S 11.139171 16.310681 4.601019 25 S 11.569127 15.700459 10.327670 26 Au 10.503799 6.984220 7.024311 27 S 14.190273 5.753010 10.309841 28 Au 12.872554 6.457644 5.684573 29 S 14.934916 5.888886 4.547633 30 S 16.411203 9.801826 9.491707 31 Au 8.410168 5.761342 8.316706 32 S 6.644393 4.513757 9.401114 33 S 7.348897 4.678042 3.736702 34 S 6.738627 14.941810 3.742267 35 Au 9.517710 8.404990 9.355981 36 S 9.742528 7.107253 11.407023 37 Au 10.912909 8.613836 4.663084 38 S 11.169765 7.339260 2.608407 39 Au 7.133619 13.485343 8.340375 40 Au 5.535431 9.304809 5.628256 41 S 3.957530 7.820195 4.531833 42 S 6.957116 15.597252 9.499143 43 Au 5.391652 6.476117 9.704626 44 Au 5.661774 6.251310 4.176341 45 Au 9.263824 15.654351 9.896392 46 Au 8.939866 15.620598 4.199837 47 Au 15.313962 7.760993 9.838874 48 Au 15.470257 8.142220 4.214091 49 Au 10.995891 5.281664 3.737873 50 S 10.918269 3.123221 4.678455 51 Au 11.057667 3.427546 6.997603 52 Au 10.552241 5.210665 10.272724 53 S 11.305136 3.192965 9.314541 54 Au 13.621631 13.212046 3.778199 55 S 15.507187 14.293477 4.700081 56 Au 15.193950 14.264786 7.024252 57 Au 13.867036 12.860850 10.254519 58 S 15.258034 14.538664 9.352947 59 Au 5.468937 11.498254 3.695812 60 S 3.620077 12.647418 4.599512 61 Au 3.744397 12.385098 6.928119 62 Au 5.524895 11.882243 10.217024 63 S 3.412745 12.287949 9.246582 64 Au 9.993833 9.981334 7.007202 65 C 3.566744 8.393050 2.824646 66 C 6.852813 3.130736 4.603594 67 C 2.588263 8.301478 9.202525 68 C 7.099653 4.081364 11.127777 69 C 2.992216 14.029884 9.652697 70 C 2.143901 11.636903 4.178750 71 C 8.151296 11.627038 1.724338 72 C 7.403704 9.982672 12.222008 73 C 6.233724 15.392559 11.177828 74 C 12.240923 17.220670 9.541514 75 C 11.869097 16.388967 2.910674 76 C 5.611040 16.141679 4.567866 77 C 12.429860 10.779442 1.815920 78 C 15.307050 16.078849 4.320070 79 C 16.972765 14.021297 9.762342 80 C 11.279927 12.169193 12.246555 81 C 16.517912 10.481716 11.197204 82 C 15.142097 4.387392 9.523858 83 C 14.622243 5.314658 2.829318 84 C 17.539724 10.795713 4.548591 85 C 9.565070 7.535650 1.741274 86 C 12.538460 2.351659 4.291158 87 C 10.027149 1.938661 9.726617 88 C 11.212466 7.817836 12.239238 89 H 3.199910 7.527027 2.261645 90 H 4.445496 8.821205 2.333482 91 H 2.777186 9.149039 2.895710 92 H 6.575941 3.327273 5.645968 93 H 7.715355 2.452828 4.565810 94 H 6.003104 2.692776 4.063581 95 H 1.947236 7.592790 9.743034 96 H 2.742613 7.960875 8.171356 97 H 2.131580 9.299316 9.205677 98 H 7.843043 3.275710 11.099736 99 H 6.183664 3.730163 11.622210 100 H 7.514183 4.940536 11.666452 101 H 2.924355 14.116183 10.743845 102 H 2.014916 14.247277 9.203414 103 H 3.745116 14.719880 9.257356 104 H 2.192294 10.652393 4.657022 105 H 2.103863 11.531145 3.087900 106 H 1.258734 12.181395 4.531599 107 H 7.572633 11.978535 0.861238 108 H 9.092551 11.175969 1.388478 109 H 8.372355 12.461164 2.397589 110 H 8.388003 9.726116 12.637106 111 H 7.089471 9.197521 11.525363 112 H 6.672033 10.077767 13.035953 113 H 6.677627 14.544163 11.710671 114 H 5.154460 15.234408 11.065427 115 H 6.414797 16.328822 11.722572 116 H 11.919838 17.317523 8.496661 117 H 13.336163 17.145546 9.588827 118 H 11.897554 18.086413 10.125249 119 H 11.259531 17.083107 2.319582 120 H 11.889872 15.404595 2.431084 121 H 12.888322 16.781125 3.000238 122 H 4.613105 15.687689 4.568876 123 H 5.606843 17.065113 3.976101 124 H 5.927146 16.351813 5.595352 125 H 13.069834 11.099928 0.984306 126 H 11.570041 10.215682 1.433582 127 H 12.995310 10.144967 2.506086 128 H 15.328361 16.202868 3.229763 129 H 16.158774 16.605585 4.769890 130 H 14.369278 16.463490 4.737511 131 H 17.661116 14.778544 9.366185 132 H 17.200914 13.043482 9.323847 133 H 17.056231 13.980553 10.854783 134 H 10.602887 11.438566 12.705548 135 H 10.717708 12.799142 11.550755 136 H 11.748848 12.784778 13.023288 137 H 16.931789 11.493815 11.128429 138 H 17.196742 9.840191 11.772304 139 H 15.534261 10.515792 11.677567 140 H 15.486412 4.668950 8.523319 141 H 14.465861 3.525166 9.462308 142 H 15.996302 4.149392 10.170961 143 H 14.160436 4.320230 2.869625 144 H 15.596632 5.255460 2.325126 145 H 13.964672 6.003359 2.288104 146 H 17.637282 11.888879 4.534293 147 H 18.328108 10.334579 3.939174 148 H 17.591157 10.425806 5.578710 149 H 9.503684 6.772616 0.955846 150 H 9.550199 8.535152 1.290640 151 H 8.721564 7.434875 2.431366 152 H 12.602725 2.235643 3.201393 153 H 12.560109 1.364922 4.770667 154 H 13.370365 2.962008 4.661759 155 H 10.003919 1.835507 10.818580 156 H 10.331986 0.989108 9.270369 157 H 9.044911 2.236588 9.344060 158 H 12.041141 7.956266 11.536713 159 H 11.515566 7.141374 13.049195 160 H 10.920242 8.791051 12.655848 ---------------------------------------------------------------------- Energy is -20.837691993 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.105 4.544 Dihedral: 7 39 9 40 -5.405 -5.496 Dihedral: 40 9 31 10 5.772 5.258 Dihedral: 10 31 23 28 -5.402 -5.341 Dihedral: 28 23 12 14 5.421 4.829 Dihedral: 14 12 6 13 -5.239 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952486 18.89229578658991 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 292 -18979.0201020 -0.0001243 0.001964 0.024657 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623820Ha -20.4414101Ha 1.45E-02 272.6m 1 Ef -18978.617253Ha -20.4348434Ha 1.13E-02 272.6m 2 Ef -18978.624901Ha -20.4424912Ha 2.50E-03 272.7m 3 Ef -18978.624191Ha -20.4417811Ha 1.21E-03 272.7m 4 Ef -18978.624080Ha -20.4416701Ha 8.14E-04 272.8m 5 Ef -18978.624044Ha -20.4416339Ha 5.54E-04 272.8m 6 Ef -18978.624045Ha -20.4416349Ha 9.09E-05 272.9m 7 Ef -18978.624066Ha -20.4416556Ha 3.82E-05 272.9m 8 Ef -18978.624070Ha -20.4416595Ha 1.82E-05 273.0m 9 Ef -18978.624071Ha -20.4416608Ha 1.05E-05 273.0m 10 Ef -18978.624072Ha -20.4416624Ha 4.35E-06 273.0m 11 Ef -18978.624073Ha -20.4416632Ha 2.02E-06 273.1m 12 Ef -18978.624074Ha -20.4416637Ha 8.72E-07 273.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16941Ha -4.610eV Energy of Lowest Unoccupied Molecular Orbital: -0.11548Ha -3.142eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.662417 21.073190 17.677641 0.000045 0.000188 -0.000117 df S 14.266845 21.930751 21.522069 -0.000106 -0.000500 0.000351 df Au 15.832701 18.701581 8.771252 -0.000810 0.000374 -0.000067 df S 13.552940 19.516520 4.866690 -0.000038 -0.000166 0.000558 df Au 18.062688 24.280561 13.258818 0.000207 0.000466 -0.000391 df Au 21.882665 26.609643 16.135077 -0.000262 0.001268 -0.000522 df Au 13.707181 25.278537 10.392146 0.000015 0.000928 0.000529 df Au 14.651836 15.448214 13.195242 -0.000071 0.000654 0.000372 df Au 10.720616 17.635994 15.998101 -0.001114 -0.001259 0.000010 df Au 16.036998 11.207322 10.328346 -0.002165 -0.001090 -0.000847 df Au 23.363535 22.506188 13.318068 0.000101 0.000485 0.000262 df Au 27.329475 20.203705 15.820535 -0.002039 0.000477 0.000219 df Au 22.037139 26.875995 10.782858 0.000462 -0.001683 -0.000183 df Au 27.060215 20.223208 10.471451 0.002079 -0.001337 -0.000371 df Au 13.545641 20.942423 13.193742 -0.000255 0.000628 -0.000268 df S 7.882537 15.945186 19.118228 0.000003 0.000185 -0.000465 df S 30.095793 19.655281 7.129947 -0.000783 0.000406 0.000374 df Au 23.995901 16.897497 13.281318 -0.000386 -0.000668 -0.000075 df Au 21.810604 19.631086 17.695175 -0.000640 -0.000185 -0.000397 df S 23.809894 21.222588 21.519571 -0.000582 0.000298 0.000297 df Au 20.312158 21.633638 8.851513 -0.000090 -0.000314 0.000450 df S 22.262972 23.214549 4.998433 -0.000287 -0.000232 -0.000476 df Au 24.133387 12.389506 16.111614 0.001754 -0.000853 -0.000061 df S 21.050441 30.823732 8.691848 -0.000746 -0.000186 0.000422 df S 21.864987 29.678455 19.506201 0.000517 0.000328 0.000353 df Au 19.850587 13.200047 13.273050 0.000145 -0.000160 0.000741 df S 26.824495 10.867113 19.470490 0.000129 -0.000273 0.000542 df Au 24.320467 12.199533 10.741392 -0.001726 0.000318 0.000278 df S 28.221613 11.127986 8.598255 0.000086 0.000612 -0.000377 df S 31.014936 18.526938 17.934684 0.000044 0.000418 0.000219 df Au 15.888656 10.891735 15.720652 0.001788 0.001685 0.000253 df S 12.553869 8.528817 17.763591 0.000701 0.000076 0.000792 df S 13.882458 8.834154 7.074251 0.000305 -0.000500 -0.000393 df S 12.727608 28.244038 7.079175 0.000122 -0.000070 -0.000156 df Au 17.984000 15.880089 17.681397 -0.000407 0.000560 0.000079 df S 18.413619 13.427674 21.559140 0.000657 0.000084 -0.000023 df Au 20.622206 16.280191 8.810366 -0.000018 -0.000181 0.000139 df S 21.104397 13.868790 4.924083 -0.000183 0.000270 -0.000354 df Au 13.479281 25.481563 15.759150 0.000512 -0.001865 -0.000069 df Au 10.460722 17.587003 10.635022 0.002033 0.001964 0.000169 df S 7.475643 14.778759 8.565943 -0.000585 -0.000264 -0.000374 df S 13.146288 29.473568 17.945828 0.001221 -0.000505 -0.000195 df Au 10.178093 12.233293 18.327649 -0.000018 0.000240 0.000205 df Au 10.694263 11.805832 7.902599 -0.000032 -0.000254 -0.000360 df Au 17.501085 29.595212 18.694835 -0.000947 -0.000100 0.000648 df Au 16.887876 29.525970 7.942079 0.000505 -0.000358 -0.000450 df Au 28.945784 14.664692 18.585161 0.000138 0.000132 0.000006 df Au 29.243122 15.389522 7.971193 0.000592 0.000133 -0.000292 df Au 20.780866 9.980776 7.063256 0.000194 -0.000145 -0.000097 df S 20.636806 5.901239 8.843074 -0.000156 0.000258 0.000668 df Au 20.900789 6.464798 13.223591 0.000057 0.000037 -0.000410 df Au 19.938805 9.845089 19.412944 -0.000222 0.000209 0.000156 df S 21.361532 6.028852 17.603515 0.000387 -0.000096 -0.000424 df Au 25.748892 24.966959 7.143356 0.000298 0.000238 0.000697 df S 29.307951 27.006668 8.882356 -0.000340 0.000419 -0.000164 df Au 28.713726 26.952864 13.273792 -0.000266 0.000480 -0.000623 df Au 26.204014 24.305124 19.380109 0.000265 -0.000333 -0.000094 df S 28.836139 27.474022 17.676137 0.000483 0.000043 0.000528 df Au 10.333221 21.733202 6.985026 0.000424 -0.000414 0.000127 df S 6.837368 23.901792 8.693445 0.000129 -0.000180 -0.000232 df Au 7.074157 23.402526 13.091925 -0.000121 0.000211 0.000562 df Au 10.438108 22.451637 19.304319 -0.000222 -0.000147 -0.000039 df S 6.447970 23.220351 17.470549 0.000145 -0.000097 -0.000427 df Au 18.887529 18.860699 13.241572 -0.000308 -0.000220 0.000073 df C 6.745010 15.857479 5.340429 -0.000141 0.000077 -0.000412 df C 12.950044 5.913134 8.715335 0.000526 0.000043 -0.000193 df C 4.888038 15.688687 17.376924 0.000890 0.000613 0.000091 df C 13.415849 7.719296 21.028120 -0.000080 -0.000175 -0.000591 df C 5.657350 26.511536 18.237988 0.000273 -0.000053 0.000069 df C 4.052146 21.988892 7.894763 -0.000342 -0.000210 -0.000182 df C 15.402817 21.976215 3.265597 -0.000111 -0.000451 -0.000160 df C 13.985870 18.859750 23.093541 0.000165 0.001479 -0.000573 df C 11.784864 29.086358 21.122357 -0.000234 0.000055 0.000054 df C 23.135006 32.548384 18.014256 -0.000155 -0.001449 0.000546 df C 22.423398 30.969883 5.497263 0.000572 -0.000052 0.000269 df C 10.597457 30.506016 8.647373 -0.000458 -0.000403 0.000124 df C 23.494450 20.371789 3.439285 -0.000276 0.000200 0.000480 df C 28.925150 30.380327 8.165303 -0.000322 -0.000666 -0.000008 df C 32.073461 26.493695 18.446339 -0.000166 0.000005 0.000016 df C 21.316185 23.000370 23.136905 0.000567 -0.000550 -0.000293 df C 31.212120 19.803500 21.161358 0.000057 0.000193 0.000128 df C 28.614577 8.287565 17.979292 0.000048 0.000158 0.000557 df C 27.630214 10.046815 5.345109 0.000346 -0.000380 -0.000102 df C 33.150876 20.403469 8.611065 -0.000019 0.000171 -0.000021 df C 18.070552 14.239530 3.291981 0.000800 0.000238 0.000387 df C 23.699688 4.442869 8.108191 0.000237 -0.000067 0.000121 df C 18.945553 3.660177 18.381245 -0.000201 -0.000039 -0.000065 df C 21.193126 14.775506 23.130164 -0.000630 -0.000246 -0.000116 df H 6.039304 14.224645 4.277146 0.000121 0.000096 0.000399 df H 8.410311 16.655381 4.410118 -0.000381 0.000153 0.000091 df H 5.263312 17.297732 5.468976 0.000095 -0.000196 -0.000260 df H 12.430725 6.281547 10.685786 -0.000188 -0.000104 0.000017 df H 14.579864 4.632769 8.641141 -0.000088 -0.000202 -0.000247 df H 11.341076 5.086604 7.700225 -0.000420 0.000052 0.000082 df H 3.679043 14.346997 18.394490 0.000346 0.000239 0.000052 df H 5.178039 15.048452 15.428632 -0.000496 -0.000307 -0.000275 df H 4.022977 17.572292 17.385648 -0.000099 -0.000077 0.000348 df H 14.834233 6.210457 20.976486 0.000377 0.000296 -0.000061 df H 11.688556 7.044536 21.960057 -0.000804 0.000129 -0.000343 df H 14.184197 9.350926 22.041264 0.000128 0.000002 0.000077 df H 5.528250 26.677601 20.300676 -0.000012 0.000196 -0.000089 df H 3.810695 26.924930 17.388516 -0.000055 0.000033 0.000029 df H 7.081718 27.813105 17.489487 -0.000044 -0.000011 -0.000102 df H 4.153151 20.126982 8.793003 0.000111 0.000037 0.000204 df H 3.976290 21.797305 5.832805 0.000317 -0.000264 0.000350 df H 2.376970 23.010303 8.566300 -0.000084 0.000142 -0.000116 df H 14.308619 22.646473 1.636228 0.000170 0.000004 -0.000389 df H 17.180431 21.124148 2.625195 0.000196 0.000177 0.000007 df H 15.825052 23.549125 4.541833 -0.000177 -0.000083 0.000147 df H 15.845187 18.376605 23.876820 0.000382 -0.000099 0.000410 df H 13.390336 17.378662 21.776508 -0.000167 -0.000149 -0.000131 df H 12.604957 19.039022 24.631073 0.000050 -0.000472 0.000272 df H 12.635356 27.489661 22.130014 -0.000157 -0.000911 0.000196 df H 9.747088 28.771022 20.917365 -0.000672 -0.000015 0.000000 df H 12.118455 30.860892 22.146725 0.000204 0.000930 -0.000226 df H 22.526047 32.728228 16.041904 0.000353 0.000469 -0.000674 df H 25.203563 32.405069 18.100749 0.000476 0.000292 0.000049 df H 22.490264 34.186551 19.113526 -0.000205 0.000564 0.000221 df H 21.277086 32.293012 4.387838 -0.000121 -0.000341 0.000388 df H 22.446101 29.112184 4.585816 0.000227 -0.000092 -0.000443 df H 24.354647 31.699084 5.661841 0.000226 0.000464 -0.000270 df H 8.710911 29.647519 8.651716 -0.000091 0.000127 -0.000015 df H 10.586435 32.253280 7.531755 0.000110 -0.000023 0.000058 df H 11.196274 30.903217 10.588610 -0.000310 0.000292 0.000082 df H 24.700723 20.973313 1.863460 0.000144 -0.000073 -0.000143 df H 21.868168 19.303598 2.721642 -0.000599 -0.000111 0.000034 df H 24.568164 19.175747 4.742874 0.000306 -0.000555 -0.000125 df H 28.962704 30.615968 6.104721 -0.000042 0.000223 -0.000241 df H 30.532716 31.381547 9.014138 0.000417 0.000107 0.000277 df H 27.150765 31.102778 8.952823 -0.000647 0.000168 0.000191 df H 33.373681 27.920213 17.689884 0.000078 -0.000231 0.000207 df H 32.499349 24.644286 17.620866 -0.000138 0.000274 0.000012 df H 32.235698 26.422130 20.510463 -0.000326 -0.000042 -0.000620 df H 20.035210 21.623614 24.009270 0.000338 0.000091 0.000230 df H 20.253987 24.189381 21.819194 0.000134 -0.000084 -0.000083 df H 22.199950 24.166769 24.604573 -0.000235 -0.000237 0.000104 df H 31.980085 21.720399 21.034656 -0.000138 -0.000598 -0.000309 df H 32.501419 18.596627 22.245617 -0.000562 0.000119 -0.000092 df H 29.354161 19.853288 22.066477 0.000092 0.000072 -0.000399 df H 29.262849 8.815461 16.085489 0.000146 0.000225 -0.000120 df H 27.338688 6.655032 17.864642 -0.000139 -0.000356 0.000034 df H 30.233305 7.835382 19.195673 -0.000040 -0.000528 0.000176 df H 26.745179 8.175055 5.422583 -0.000308 -0.000294 0.000038 df H 29.473478 9.927235 4.399035 0.000409 0.000387 0.000032 df H 26.396915 11.357660 4.324289 0.000223 0.000314 -0.000246 df H 33.335481 22.469390 8.582558 -0.000327 0.000172 -0.000183 df H 34.640637 19.530026 7.461025 0.000160 -0.000380 -0.000496 df H 33.246509 19.707003 10.558610 0.000205 -0.000165 0.000303 df H 17.951703 12.796045 1.808424 -0.000078 0.000111 -0.000026 df H 18.043708 16.127271 2.436091 0.000028 0.000063 -0.000252 df H 16.475570 14.051804 4.597320 -0.000084 0.000058 0.000121 df H 23.818125 4.220089 6.050459 -0.000114 0.000051 0.000219 df H 23.741826 2.581941 9.017756 0.000047 0.000586 0.000011 df H 25.266596 5.599266 8.807536 -0.000247 -0.000236 -0.000011 df H 18.900624 3.461539 20.444972 0.000493 0.000176 0.000014 df H 19.521740 1.866069 17.518003 -0.000271 0.000362 0.000062 df H 17.089381 4.220819 17.656344 -0.000189 -0.000259 -0.000202 df H 22.757807 15.034314 21.801740 -0.000112 -0.000505 -0.000180 df H 21.767081 13.500268 24.660709 0.000331 0.000303 0.000084 df H 20.638245 16.613969 23.914740 -0.000241 0.000509 0.000327 df binding energy -20.8378134Ha -567.02599eV -13076.186kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.5725943Ha Electrostatic = 1.4816508Ha Exchange-correlation = 7.3433575Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3961497Ha ===================== Total DFT-D energy = -18979.0202234Ha Total Energy Binding E Time Iter Ef -18979.020223Ha -20.8378134Ha 273.4m 14 Df binding energy extrapolated to T=0K -20.8378134 Ha -567.02599 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 293 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.817371 11.151452 9.354605 2 S 7.549689 11.605254 11.388988 3 Au 8.378305 9.896450 4.641547 4 S 7.171907 10.327698 2.575341 5 Au 9.558363 12.848719 7.016264 6 Au 11.579807 14.081217 8.538315 7 Au 7.253528 13.376826 5.499287 8 Au 7.753418 8.174843 6.982621 9 Au 5.673105 9.332566 8.465830 10 Au 8.486414 5.930659 5.465526 11 Au 12.363450 11.909762 7.047618 12 Au 14.462135 10.691340 8.371867 13 Au 11.661552 14.222164 5.706043 14 Au 14.319649 10.701661 5.541253 15 Au 7.168044 11.082253 6.981828 16 S 4.171259 8.437829 10.116931 17 S 15.926008 10.401127 3.773005 18 Au 12.698084 8.941770 7.028171 19 Au 11.541674 10.388324 9.363883 20 S 12.599653 11.230510 11.387667 21 Au 10.748731 11.448028 4.684019 22 S 11.781057 12.284610 2.645057 23 Au 12.770839 6.556244 8.525899 24 S 11.139414 16.311216 4.599528 25 S 11.570453 15.705162 10.322237 26 Au 10.504478 6.985164 7.023795 27 S 14.194911 5.750629 10.303340 28 Au 12.869837 6.455715 5.684100 29 S 14.934234 5.888677 4.550001 30 S 16.412398 9.804033 9.490626 31 Au 8.407915 5.763658 8.319011 32 S 6.643221 4.513255 9.400088 33 S 7.346281 4.674833 3.743532 34 S 6.735160 14.946101 3.746138 35 Au 9.516723 8.403381 9.356592 36 S 9.744067 7.105619 11.408605 37 Au 10.912801 8.615106 4.662245 38 S 11.167966 7.339048 2.605713 39 Au 7.132928 13.484263 8.339383 40 Au 5.535575 9.306641 5.627811 41 S 3.955940 7.820583 4.532902 42 S 6.956716 15.596741 9.496523 43 Au 5.386015 6.473580 9.698574 44 Au 5.659160 6.247377 4.181875 45 Au 9.261175 15.661111 9.892881 46 Au 8.936679 15.624471 4.202767 47 Au 15.317449 7.760221 9.834844 48 Au 15.474794 8.143784 4.218173 49 Au 10.996761 5.281599 3.737714 50 S 10.920527 3.122801 4.679553 51 Au 11.060221 3.421024 6.997623 52 Au 10.551161 5.209797 10.272888 53 S 11.304036 3.190331 9.315379 54 Au 13.625727 13.211946 3.780101 55 S 15.509100 14.291313 4.700341 56 Au 15.194650 14.262842 7.024188 57 Au 13.866567 12.861718 10.255512 58 S 15.259428 14.538626 9.353809 59 Au 5.468105 11.500715 3.696316 60 S 3.618179 12.648284 4.600373 61 Au 3.743483 12.384083 6.927948 62 Au 5.523609 11.880895 10.215406 63 S 3.412119 12.287681 9.245016 64 Au 9.994850 9.980652 7.007138 65 C 3.569306 8.391417 2.826033 66 C 6.852868 3.129096 4.611957 67 C 2.586638 8.302096 9.195472 68 C 7.099361 4.084876 11.127602 69 C 2.993741 14.029301 9.651128 70 C 2.144303 11.636020 4.177729 71 C 8.150820 11.629312 1.728079 72 C 7.401004 9.980150 12.220576 73 C 6.236281 15.391838 11.177470 74 C 12.242518 17.223863 9.532734 75 C 11.865951 16.388556 2.909026 76 C 5.607933 16.143088 4.575992 77 C 12.432728 10.780287 1.819991 78 C 15.306530 16.076577 4.320892 79 C 16.972544 14.019859 9.761382 80 C 11.280039 12.171272 12.243523 81 C 16.516743 10.479561 11.198109 82 C 15.142182 4.385591 9.514232 83 C 14.621280 5.316545 2.828510 84 C 17.542688 10.797051 4.556779 85 C 9.562524 7.535235 1.742041 86 C 12.541335 2.351065 4.290670 87 C 10.025555 1.936882 9.726936 88 C 11.214919 7.818861 12.239956 89 H 3.195862 7.527358 2.263368 90 H 4.450545 8.813648 2.333734 91 H 2.785225 9.153565 2.894058 92 H 6.578057 3.324051 5.654674 93 H 7.715332 2.451556 4.572695 94 H 6.001439 2.691715 4.074784 95 H 1.946866 7.592104 9.733945 96 H 2.740100 7.963298 8.164480 97 H 2.128868 9.298856 9.200089 98 H 7.849938 3.286432 11.100278 99 H 6.185318 3.727808 11.620762 100 H 7.505954 4.948297 11.663735 101 H 2.925424 14.117179 10.742655 102 H 2.016533 14.248059 9.201606 103 H 3.747484 14.718061 9.255038 104 H 2.197753 10.650740 4.653057 105 H 2.104162 11.534637 3.086588 106 H 1.257838 12.176528 4.533091 107 H 7.571795 11.983997 0.865854 108 H 9.091492 11.178418 1.389194 109 H 8.374257 12.461661 2.403435 110 H 8.384912 9.724481 12.635069 111 H 7.085861 9.196392 11.523632 112 H 6.670256 10.075017 13.034202 113 H 6.686342 14.546902 11.710699 114 H 5.157937 15.224969 11.068993 115 H 6.412810 16.330881 11.719542 116 H 11.920271 17.319032 8.489010 117 H 13.337151 17.148024 9.578504 118 H 11.901335 18.090744 10.114442 119 H 11.259349 17.088726 2.321944 120 H 11.877965 15.405504 2.426709 121 H 12.887924 16.774433 2.996117 122 H 4.609616 15.688792 4.578291 123 H 5.602100 17.067701 3.985633 124 H 5.924813 16.353278 5.603251 125 H 13.071060 11.098599 0.986101 126 H 11.572136 10.215024 1.440231 127 H 13.000913 10.147368 2.509821 128 H 15.326403 16.201273 3.230479 129 H 16.157217 16.606400 4.770076 130 H 14.367566 16.458881 4.737630 131 H 17.660592 14.774741 9.361083 132 H 17.197915 13.041195 9.324561 133 H 17.058397 13.981989 10.853669 134 H 10.602176 11.442724 12.705159 135 H 10.717948 12.800469 11.546220 136 H 11.747708 12.788503 13.020179 137 H 16.923132 11.493940 11.131061 138 H 17.199010 9.840911 11.771874 139 H 15.533553 10.505908 11.677077 140 H 15.485233 4.664941 8.512074 141 H 14.467011 3.521691 9.453562 142 H 15.998776 4.146306 10.157913 143 H 14.152939 4.326053 2.869507 144 H 15.596693 5.253266 2.327869 145 H 13.968646 6.010215 2.288315 146 H 17.640377 11.890289 4.541694 147 H 18.331035 10.334844 3.948204 148 H 17.593295 10.428497 5.587376 149 H 9.499632 6.771375 0.956977 150 H 9.548319 8.534184 1.289124 151 H 8.718496 7.435894 2.432797 152 H 12.604009 2.233175 3.201765 153 H 12.563633 1.366304 4.771991 154 H 13.370507 2.963004 4.660748 155 H 10.001779 1.831767 10.819013 156 H 10.330460 0.987481 9.270128 157 H 9.043311 2.233561 9.343335 158 H 12.042913 7.955817 11.536984 159 H 11.518643 7.144034 13.049885 160 H 10.921289 8.791734 12.655135 ---------------------------------------------------------------------- Energy is -20.837813382 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.071 4.544 Dihedral: 7 39 9 40 -5.454 -5.496 Dihedral: 40 9 31 10 5.806 5.258 Dihedral: 10 31 23 28 -5.362 -5.341 Dihedral: 28 23 12 14 5.359 4.829 Dihedral: 14 12 6 13 -5.163 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952485 18.89229578658991 13.22881213262082 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 293 -18979.0202234 -0.0001214 0.001479 0.036492 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623751Ha -20.4413411Ha 1.45E-02 273.5m 1 Ef -18978.617220Ha -20.4348101Ha 1.13E-02 273.5m 2 Ef -18978.624879Ha -20.4424692Ha 2.49E-03 273.6m 3 Ef -18978.624193Ha -20.4417832Ha 1.24E-03 273.6m 4 Ef -18978.624080Ha -20.4416702Ha 8.41E-04 273.7m 5 Ef -18978.624040Ha -20.4416300Ha 5.68E-04 273.7m 6 Ef -18978.624037Ha -20.4416265Ha 9.15E-05 273.8m 7 Ef -18978.624057Ha -20.4416467Ha 3.81E-05 273.8m 8 Ef -18978.624061Ha -20.4416505Ha 1.82E-05 273.9m 9 Ef -18978.624062Ha -20.4416517Ha 1.05E-05 273.9m 10 Ef -18978.624063Ha -20.4416534Ha 3.97E-06 273.9m 11 Ef -18978.624064Ha -20.4416543Ha 1.58E-06 274.0m 12 Ef -18978.624065Ha -20.4416546Ha 8.17E-07 274.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16946Ha -4.611eV Energy of Lowest Unoccupied Molecular Orbital: -0.11554Ha -3.144eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.662407 21.068600 17.678072 0.000142 0.000079 -0.000153 df S 14.262037 21.923972 21.522098 -0.000183 -0.000129 0.000226 df Au 15.832522 18.703870 8.774382 -0.000826 0.000400 0.000117 df S 13.555436 19.522648 4.867966 0.000182 -0.000048 0.000305 df Au 18.064442 24.281689 13.261159 0.000222 0.000495 -0.000373 df Au 21.883908 26.612634 16.135614 -0.000295 0.001425 -0.000230 df Au 13.709744 25.275009 10.390081 0.000127 0.000683 0.000606 df Au 14.651087 15.446324 13.195715 -0.000039 0.000506 0.000386 df Au 10.719767 17.638448 15.995197 -0.000981 -0.001152 -0.000120 df Au 16.041209 11.206767 10.331986 -0.001986 -0.000869 -0.000632 df Au 23.365858 22.507265 13.319306 0.000158 0.000403 0.000079 df Au 27.329873 20.203787 15.823982 -0.001980 0.000516 0.000209 df Au 22.038447 26.875356 10.779983 0.000572 -0.001782 -0.000177 df Au 27.061575 20.224739 10.474798 0.002059 -0.001306 -0.000371 df Au 13.547462 20.941319 13.193275 -0.000213 0.000617 -0.000274 df S 7.868230 15.946735 19.105963 0.000144 0.000256 -0.000197 df S 30.107437 19.659730 7.141715 -0.001155 0.000147 0.000247 df Au 23.998163 16.894941 13.282409 -0.000429 -0.000728 -0.000016 df Au 21.809602 19.625930 17.692844 -0.000856 -0.000405 -0.000578 df S 23.806132 21.227325 21.518478 -0.000565 0.000239 0.000396 df Au 20.316103 21.633696 8.856448 -0.000083 -0.000371 0.000664 df S 22.271067 23.211703 5.002502 -0.000211 0.000017 -0.000329 df Au 24.133212 12.387206 16.110646 0.001741 -0.000789 -0.000045 df S 21.048455 30.821973 8.683029 -0.000403 0.000021 0.000126 df S 21.872053 29.689653 19.495652 0.000551 -0.000364 0.000441 df Au 19.851670 13.199960 13.272574 0.000272 -0.000155 0.000573 df S 26.832952 10.856128 19.457655 0.000197 -0.000111 0.000539 df Au 24.318913 12.195873 10.740626 -0.001800 0.000171 0.000317 df S 28.219261 11.130292 8.593846 0.000096 0.000368 0.000162 df S 31.014582 18.527089 17.939204 0.000075 0.000502 -0.000101 df Au 15.885503 10.892777 15.724579 0.001626 0.001581 0.000329 df S 12.550089 8.533276 17.768553 0.000577 0.000282 0.000407 df S 13.878146 8.821676 7.089058 0.000284 -0.000313 -0.000660 df S 12.714247 28.254061 7.088706 0.000279 -0.000213 -0.000514 df Au 17.983333 15.877861 17.682085 -0.000421 0.000733 0.000048 df S 18.420595 13.427450 21.562097 0.000296 -0.000140 -0.000132 df Au 20.622348 16.282433 8.809820 -0.000035 0.000017 0.000242 df S 21.097434 13.868006 4.921857 -0.000054 0.000275 -0.000500 df Au 13.478473 25.479285 15.758700 0.000438 -0.001895 -0.000142 df Au 10.458764 17.587114 10.632916 0.001898 0.001981 0.000176 df S 7.476392 14.778652 8.560418 -0.000683 -0.000143 -0.000465 df S 13.147826 29.469810 17.949154 0.001219 -0.000557 -0.000309 df Au 10.166901 12.234673 18.319481 -0.000020 0.000124 0.000082 df Au 10.692210 11.797001 7.909901 0.000060 -0.000353 -0.000384 df Au 17.504333 29.603707 18.690190 -0.001121 -0.000025 0.000665 df Au 16.877784 29.529785 7.946647 0.000217 -0.000439 -0.000437 df Au 28.949723 14.658501 18.579198 0.000020 0.000084 0.000105 df Au 29.251168 15.395547 7.976333 0.000743 0.000694 -0.000387 df Au 20.782348 9.980059 7.064464 0.000280 -0.000054 -0.000055 df S 20.646404 5.897785 8.843017 -0.000377 0.000350 0.000772 df Au 20.904982 6.453567 13.224335 0.000106 -0.000093 -0.000458 df Au 19.938458 9.843171 19.413349 -0.000307 0.000257 0.000169 df S 21.353975 6.021881 17.605978 0.000454 -0.000144 -0.000446 df Au 25.754226 24.968086 7.145153 0.000362 0.000305 0.000745 df S 29.309063 27.011300 8.882155 -0.000496 -0.000054 -0.000251 df Au 28.716846 26.953343 13.274335 -0.000291 0.000449 -0.000597 df Au 26.203691 24.308433 19.379400 0.000193 -0.000308 -0.000089 df S 28.843956 27.472934 17.676946 0.000523 0.000171 0.000493 df Au 10.330824 21.736540 6.985698 0.000298 -0.000358 0.000196 df S 6.830032 23.899698 8.692171 0.000129 -0.000147 -0.000081 df Au 7.071990 23.403624 13.089321 -0.000059 0.000185 0.000454 df Au 10.436212 22.449943 19.302084 -0.000109 -0.000135 -0.000045 df S 6.447055 23.227069 17.468425 0.000091 -0.000043 -0.000455 df Au 18.889372 18.859170 13.240801 -0.000203 -0.000229 -0.000038 df C 6.757144 15.852677 5.332120 -0.000101 -0.000280 0.000263 df C 12.950309 5.905043 8.744050 0.000465 -0.000203 -0.000280 df C 4.879828 15.691341 17.350264 0.000440 0.000594 0.000089 df C 13.412525 7.735907 21.039429 -0.000100 -0.000426 0.000197 df C 5.666683 26.520930 18.233271 0.000321 -0.000300 -0.000036 df C 4.051677 21.975541 7.895450 -0.000271 -0.000265 -0.000079 df C 15.405214 21.983714 3.272575 -0.000302 -0.000772 0.000100 df C 13.979345 18.848206 23.091345 0.000114 0.000449 0.000048 df C 11.798290 29.080896 21.131434 -0.000133 0.000289 0.000161 df C 23.141744 32.556868 17.987779 0.000269 -0.000473 0.000369 df C 22.409776 30.964003 5.484677 0.000422 -0.000104 0.000362 df C 10.588702 30.511313 8.675395 -0.000421 -0.000476 -0.000096 df C 23.503477 20.366500 3.445666 -0.000136 0.000063 0.000265 df C 28.915247 30.386685 8.168553 -0.000279 -0.000307 0.000096 df C 32.079366 26.480475 18.442351 -0.000271 -0.000077 0.000017 df C 21.311454 23.008414 23.130904 0.000655 -0.000625 -0.000371 df C 31.200863 19.793732 21.172337 0.000165 0.000048 0.000119 df C 28.615117 8.279290 17.951392 -0.000427 0.000254 0.000740 df C 27.626121 10.060881 5.333081 0.000540 -0.000729 -0.000712 df C 33.157951 20.409732 8.636645 0.000159 0.000330 -0.000001 df C 18.059875 14.238109 3.294625 0.000683 0.000230 0.000291 df C 23.715090 4.446025 8.110162 0.000631 -0.000245 -0.000052 df C 18.931696 3.658062 18.378554 -0.000134 0.000211 -0.000170 df C 21.204618 14.779018 23.129556 0.000020 0.000187 0.000434 df H 6.040793 14.221880 4.270293 -0.000069 -0.000183 0.000112 df H 8.429761 16.637303 4.400210 0.000012 0.000386 -0.000151 df H 5.285003 17.305596 5.452004 -0.000200 0.000175 -0.000328 df H 12.436725 6.279517 10.715333 -0.000171 -0.000162 0.000184 df H 14.580723 4.625531 8.670928 -0.000112 -0.000180 -0.000170 df H 11.338799 5.073890 7.736717 -0.000442 0.000038 0.000084 df H 3.668727 14.346904 18.360474 0.000481 0.000364 0.000000 df H 5.180170 15.055427 15.402124 -0.000466 -0.000268 -0.000289 df H 4.013686 17.573842 17.357880 -0.000040 -0.000245 0.000288 df H 14.843579 6.239100 20.992956 0.000345 0.000366 -0.000033 df H 11.689051 7.051230 21.968167 -0.000461 0.000316 -0.000522 df H 14.164850 9.376662 22.047865 -0.000051 -0.000159 -0.000116 df H 5.536358 26.689310 20.296426 -0.000106 0.000224 0.000140 df H 3.821088 26.940840 17.383726 -0.000174 0.000099 0.000036 df H 7.095611 27.817885 17.483632 0.000097 0.000098 -0.000241 df H 4.164100 20.112889 8.791406 0.000176 -0.000007 0.000282 df H 3.973171 21.787994 5.832838 0.000249 -0.000183 0.000222 df H 2.371538 22.987744 8.569211 -0.000188 0.000163 -0.000203 df H 14.311550 22.657182 1.643182 0.000044 0.000052 -0.000610 df H 17.183444 21.132958 2.629960 0.000363 0.000085 -0.000115 df H 15.827051 23.554652 4.552542 -0.000172 0.000071 0.000355 df H 15.838162 18.365685 23.871116 -0.000131 0.000130 0.000183 df H 13.382319 17.372727 21.771044 -0.000036 0.000265 0.000081 df H 12.600598 19.028648 24.628342 0.000440 -0.000457 -0.000125 df H 12.662588 27.492107 22.139374 -0.000287 -0.000870 0.000139 df H 9.762086 28.749092 20.936367 -0.000702 -0.000155 0.000131 df H 12.124676 30.859177 22.150798 0.000200 0.000844 -0.000248 df H 22.527869 32.723914 16.016842 0.000400 0.000354 -0.000431 df H 25.208828 32.411207 18.070988 0.000013 0.000312 0.000031 df H 22.500643 34.199205 19.080161 0.000007 0.000240 -0.000023 df H 21.266297 32.295391 4.382196 -0.000097 -0.000316 0.000422 df H 22.417777 29.107521 4.570875 0.000139 -0.000061 -0.000405 df H 24.346073 31.682814 5.641731 0.000361 0.000551 -0.000281 df H 8.700899 29.652971 8.684449 -0.000466 0.000064 0.000003 df H 10.571285 32.264056 7.566386 -0.000006 0.000325 -0.000120 df H 11.196151 30.901313 10.617099 -0.000156 0.000415 0.000605 df H 24.708147 20.965762 1.868436 0.000061 -0.000187 -0.000009 df H 21.876925 19.296851 2.731301 -0.000577 -0.000070 0.000053 df H 24.579058 19.173287 4.750165 0.000325 -0.000519 -0.000172 df H 28.950704 30.623859 6.108301 -0.000044 0.000243 -0.000166 df H 30.519017 31.393760 9.016199 0.000270 0.000098 0.000132 df H 27.138559 31.101469 8.956763 -0.000530 0.000142 0.000118 df H 33.383629 27.900170 17.678621 0.000176 -0.000109 0.000158 df H 32.494849 24.627210 17.618903 -0.000120 0.000146 -0.000132 df H 32.247325 26.414107 20.506842 -0.000282 0.000020 -0.000404 df H 20.028865 21.633583 24.004759 0.000292 0.000025 0.000326 df H 20.251393 24.195552 21.808953 0.000079 -0.000000 -0.000233 df H 22.193519 24.177298 24.598514 -0.000192 -0.000132 0.000300 df H 31.954553 21.717961 21.054091 -0.000007 -0.000231 -0.000309 df H 32.497545 18.591776 22.254277 -0.000497 0.000035 0.000073 df H 29.340803 19.825659 22.075226 -0.000130 -0.000017 -0.000282 df H 29.257460 8.811813 16.055352 0.000292 0.000270 -0.000502 df H 27.340498 6.645042 17.835733 -0.000099 -0.000639 -0.000046 df H 30.239660 7.821820 19.159840 0.000218 -0.000632 0.000359 df H 26.727671 8.195258 5.405091 -0.000370 -0.000336 0.000102 df H 29.471462 9.933274 4.393769 0.000249 0.000498 0.000213 df H 26.404605 11.384568 4.313325 0.000136 0.000453 -0.000399 df H 33.342955 22.475591 8.608560 -0.000253 0.000156 -0.000114 df H 34.652497 19.535921 7.492802 0.000204 -0.000388 -0.000592 df H 33.244505 19.714971 10.585799 0.000219 -0.000156 0.000478 df H 17.939720 12.794029 1.811584 -0.000039 0.000067 -0.000069 df H 18.033714 16.125916 2.438422 0.000094 0.000138 -0.000264 df H 16.466240 14.051441 4.602506 -0.000228 0.000061 0.000212 df H 23.833051 4.218195 6.053417 -0.000167 -0.000025 0.000359 df H 23.763049 2.587369 9.023789 0.000067 0.000619 -0.000055 df H 25.276234 5.610346 8.808321 -0.000407 -0.000198 0.000063 df H 18.883656 3.453885 20.442273 0.000487 0.000018 0.000185 df H 19.506199 1.863300 17.514429 -0.000207 0.000219 0.000075 df H 17.076763 4.222178 17.651701 -0.000337 -0.000253 -0.000273 df H 22.766769 15.035864 21.799026 -0.000288 -0.000562 0.000023 df H 21.779271 13.505234 24.659152 0.000210 0.000569 -0.000261 df H 20.648729 16.616602 23.911908 -0.000161 0.000133 0.000176 df binding energy -20.8379372Ha -567.02936eV -13076.264kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.6184014Ha Electrostatic = 1.5310376Ha Exchange-correlation = 7.3397869Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3962825Ha ===================== Total DFT-D energy = -18979.0203472Ha Total Energy Binding E Time Iter Ef -18979.020347Ha -20.8379372Ha 274.3m 14 Df binding energy extrapolated to T=0K -20.8379372 Ha -567.02936 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 294 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.817366 11.149023 9.354833 2 S 7.547145 11.601666 11.389004 3 Au 8.378210 9.897662 4.643203 4 S 7.173228 10.330940 2.576016 5 Au 9.559291 12.849316 7.017503 6 Au 11.580465 14.082799 8.538599 7 Au 7.254884 13.374959 5.498194 8 Au 7.753021 8.173843 6.982872 9 Au 5.672656 9.333865 8.464294 10 Au 8.488642 5.930366 5.467452 11 Au 12.364679 11.910331 7.048273 12 Au 14.462346 10.691384 8.373690 13 Au 11.662244 14.221826 5.704521 14 Au 14.320369 10.702471 5.543025 15 Au 7.169008 11.081669 6.981580 16 S 4.163688 8.438649 10.110440 17 S 15.932170 10.403481 3.779233 18 Au 12.699281 8.940418 7.028748 19 Au 11.541144 10.385595 9.362650 20 S 12.597662 11.233017 11.387088 21 Au 10.750819 11.448059 4.686630 22 S 11.785341 12.283104 2.647210 23 Au 12.770746 6.555027 8.525387 24 S 11.138363 16.310286 4.594861 25 S 11.574192 15.711088 10.316655 26 Au 10.505051 6.985118 7.023544 27 S 14.199387 5.744816 10.296548 28 Au 12.869015 6.453778 5.683694 29 S 14.932990 5.889897 4.547668 30 S 16.412210 9.804113 9.493018 31 Au 8.406246 5.764209 8.321089 32 S 6.641221 4.515615 9.402713 33 S 7.343999 4.668230 3.751368 34 S 6.728090 14.951405 3.751182 35 Au 9.516370 8.402202 9.356956 36 S 9.747759 7.105500 11.410171 37 Au 10.912876 8.616293 4.661956 38 S 11.164281 7.338633 2.604535 39 Au 7.132501 13.483057 8.339145 40 Au 5.534539 9.306700 5.626697 41 S 3.956336 7.820526 4.529978 42 S 6.957530 15.594752 9.498284 43 Au 5.380092 6.474310 9.694252 44 Au 5.658074 6.242704 4.185739 45 Au 9.262894 15.665607 9.890423 46 Au 8.931339 15.626489 4.205184 47 Au 15.319534 7.756945 9.831688 48 Au 15.479052 8.146973 4.220894 49 Au 10.997545 5.281220 3.738353 50 S 10.925607 3.120973 4.679523 51 Au 11.062440 3.415081 6.998017 52 Au 10.550978 5.208782 10.273102 53 S 11.300037 3.186642 9.316682 54 Au 13.628549 13.212542 3.781052 55 S 15.509688 14.293764 4.700234 56 Au 15.196300 14.263095 7.024476 57 Au 13.866396 12.863469 10.255137 58 S 15.263564 14.538051 9.354237 59 Au 5.466837 11.502482 3.696672 60 S 3.614297 12.647176 4.599699 61 Au 3.742336 12.384665 6.926571 62 Au 5.522606 11.879998 10.214223 63 S 3.411635 12.291236 9.243892 64 Au 9.995825 9.979843 7.006730 65 C 3.575727 8.388875 2.821637 66 C 6.853008 3.124814 4.627152 67 C 2.582294 8.303500 9.181364 68 C 7.097603 4.093666 11.133586 69 C 2.998679 14.034272 9.648632 70 C 2.144055 11.628956 4.178092 71 C 8.152088 11.633280 1.731772 72 C 7.397551 9.974041 12.219414 73 C 6.243386 15.388947 11.182273 74 C 12.246083 17.228353 9.518723 75 C 11.858743 16.385445 2.902366 76 C 5.603300 16.145892 4.590821 77 C 12.437504 10.777487 1.823368 78 C 15.301290 16.079941 4.322612 79 C 16.975669 14.012864 9.759272 80 C 11.277536 12.175528 12.240347 81 C 16.510785 10.474392 11.203918 82 C 15.142468 4.381211 9.499468 83 C 14.619113 5.323989 2.822145 84 C 17.546432 10.800365 4.570316 85 C 9.556874 7.534483 1.743440 86 C 12.549485 2.352735 4.291713 87 C 10.018222 1.935763 9.725512 88 C 11.221000 7.820720 12.239634 89 H 3.196650 7.525895 2.259742 90 H 4.460838 8.804082 2.328491 91 H 2.796703 9.157727 2.885076 92 H 6.581231 3.322977 5.670310 93 H 7.715787 2.447726 4.588458 94 H 6.000234 2.684987 4.094094 95 H 1.941407 7.592055 9.715944 96 H 2.741228 7.966989 8.150453 97 H 2.123951 9.299676 9.185394 98 H 7.854884 3.301590 11.108994 99 H 6.185579 3.731350 11.625053 100 H 7.495716 4.961916 11.667228 101 H 2.929714 14.123375 10.740406 102 H 2.022033 14.256478 9.199071 103 H 3.754836 14.720591 9.251940 104 H 2.203547 10.643283 4.652212 105 H 2.102511 11.529710 3.086605 106 H 1.254964 12.164590 4.534631 107 H 7.573346 11.989665 0.869534 108 H 9.093087 11.183080 1.391715 109 H 8.375315 12.464585 2.409101 110 H 8.381194 9.718702 12.632051 111 H 7.081618 9.193251 11.520740 112 H 6.667949 10.069527 13.032757 113 H 6.700753 14.548196 11.715652 114 H 5.165874 15.213365 11.079048 115 H 6.416102 16.329973 11.721697 116 H 11.921235 17.316749 8.475748 117 H 13.339937 17.151272 9.562755 118 H 11.906827 18.097440 10.096786 119 H 11.253640 17.089985 2.318958 120 H 11.862977 15.403037 2.418803 121 H 12.883387 16.765823 2.985476 122 H 4.604318 15.691677 4.595612 123 H 5.594083 17.073403 4.003959 124 H 5.924748 16.352271 5.618327 125 H 13.074988 11.094603 0.988734 126 H 11.576770 10.211454 1.445342 127 H 13.006677 10.146066 2.513679 128 H 15.320053 16.205448 3.232374 129 H 16.149968 16.612862 4.771167 130 H 14.361107 16.458189 4.739715 131 H 17.665856 14.764134 9.355124 132 H 17.195534 13.032158 9.323522 133 H 17.064550 13.977743 10.851753 134 H 10.598819 11.447999 12.702771 135 H 10.716575 12.803735 11.540801 136 H 11.744304 12.794075 13.016973 137 H 16.909621 11.492650 11.141345 138 H 17.196960 9.838344 11.776456 139 H 15.526484 10.491287 11.681707 140 H 15.482381 4.663010 8.496126 141 H 14.467969 3.516405 9.438264 142 H 16.002139 4.139129 10.138951 143 H 14.143674 4.336744 2.860251 144 H 15.595626 5.256462 2.325082 145 H 13.972715 6.024454 2.282513 146 H 17.644332 11.893571 4.555454 147 H 18.337312 10.337964 3.965020 148 H 17.592234 10.432714 5.601764 149 H 9.493291 6.770309 0.958649 150 H 9.543031 8.533467 1.290358 151 H 8.713559 7.435702 2.435541 152 H 12.611907 2.232173 3.203330 153 H 12.574864 1.369177 4.775184 154 H 13.375607 2.968867 4.661163 155 H 9.992801 1.827717 10.817585 156 H 10.322236 0.986016 9.268237 157 H 9.036634 2.234280 9.340878 158 H 12.047655 7.956636 11.535548 159 H 11.525094 7.146662 13.049061 160 H 10.926837 8.793127 12.653637 ---------------------------------------------------------------------- Energy is -20.837937161 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.048 4.544 Dihedral: 7 39 9 40 -5.495 -5.496 Dihedral: 40 9 31 10 5.882 5.258 Dihedral: 10 31 23 28 -5.343 -5.341 Dihedral: 28 23 12 14 5.348 4.829 Dihedral: 14 12 6 13 -5.119 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658990 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 294 -18979.0203472 -0.0001238 0.001219 0.021213 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623905Ha -20.4414950Ha 1.45E-02 274.4m 1 Ef -18978.617347Ha -20.4349372Ha 1.13E-02 274.4m 2 Ef -18978.624988Ha -20.4425778Ha 2.51E-03 274.5m 3 Ef -18978.624276Ha -20.4418661Ha 1.22E-03 274.5m 4 Ef -18978.624166Ha -20.4417557Ha 8.21E-04 274.6m 5 Ef -18978.624129Ha -20.4417186Ha 5.60E-04 274.6m 6 Ef -18978.624129Ha -20.4417187Ha 9.12E-05 274.7m 7 Ef -18978.624150Ha -20.4417397Ha 3.81E-05 274.7m 8 Ef -18978.624154Ha -20.4417437Ha 1.83E-05 274.8m 9 Ef -18978.624155Ha -20.4417451Ha 1.05E-05 274.8m 10 Ef -18978.624156Ha -20.4417463Ha 5.31E-06 274.8m 11 Ef -18978.624157Ha -20.4417473Ha 2.35E-06 274.9m 12 Ef -18978.624158Ha -20.4417478Ha 9.83E-07 274.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16948Ha -4.612eV Energy of Lowest Unoccupied Molecular Orbital: -0.11551Ha -3.143eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.665460 21.063320 17.680081 0.000193 -0.000029 -0.000100 df S 14.260465 21.923068 21.520601 -0.000251 0.000341 -0.000045 df Au 15.834880 18.706863 8.777482 -0.000743 0.000404 0.000347 df S 13.556741 19.525056 4.869659 0.000448 0.000059 -0.000032 df Au 18.065417 24.281750 13.265922 0.000280 0.000460 -0.000277 df Au 21.881702 26.617337 16.140133 -0.000345 0.001889 0.000296 df Au 13.712404 25.272392 10.383638 0.000074 0.000840 0.000280 df Au 14.651929 15.445623 13.194734 0.000057 0.000265 0.000328 df Au 10.718621 17.641048 15.995357 -0.001066 -0.001071 -0.000098 df Au 16.044370 11.206394 10.334899 -0.001890 -0.000762 -0.000435 df Au 23.367288 22.509423 13.320736 0.000265 0.000187 -0.000183 df Au 27.331788 20.207040 15.824035 -0.001924 0.000523 0.000234 df Au 22.037039 26.876841 10.780268 0.000578 -0.001873 -0.000249 df Au 27.061419 20.229935 10.475459 0.002028 -0.001202 -0.000303 df Au 13.551426 20.939550 13.194190 -0.000117 0.000492 -0.000202 df S 7.867411 15.942878 19.102665 0.000086 0.000261 -0.000242 df S 30.110121 19.653604 7.146837 -0.001019 -0.000077 0.000366 df Au 24.001826 16.894586 13.282639 -0.000421 -0.000676 0.000041 df Au 21.811961 19.617915 17.691544 -0.000982 -0.000626 -0.000692 df S 23.807060 21.226691 21.518007 -0.000354 0.000041 0.000283 df Au 20.320318 21.638919 8.859625 0.000012 -0.000373 0.000754 df S 22.274340 23.215827 5.004590 0.000021 0.000315 0.000023 df Au 24.133344 12.387359 16.110567 0.001941 -0.000865 0.000156 df S 21.049860 30.826896 8.683976 0.000010 0.000196 -0.000396 df S 21.867809 29.693437 19.493267 0.000373 -0.001087 0.000251 df Au 19.851862 13.200958 13.268966 0.000305 -0.000167 0.000306 df S 26.838525 10.858071 19.448903 0.000363 -0.000006 0.000231 df Au 24.317842 12.193350 10.741019 -0.001796 0.000051 0.000241 df S 28.218588 11.124518 8.600778 -0.000027 0.000101 0.000395 df S 31.018305 18.530289 17.934188 -0.000032 0.000550 -0.000217 df Au 15.878771 10.894149 15.725551 0.001364 0.001506 0.000443 df S 12.544046 8.530482 17.764211 0.000372 0.000668 0.000225 df S 13.872641 8.824731 7.096234 0.000124 -0.000299 -0.000484 df S 12.714596 28.258189 7.089655 0.000304 -0.000211 -0.000340 df Au 17.983171 15.874319 17.681132 -0.000404 0.000790 0.000109 df S 18.418678 13.427360 21.563310 -0.000135 -0.000295 -0.000240 df Au 20.625865 16.289902 8.807021 -0.000090 0.000280 0.000291 df S 21.096730 13.868075 4.920658 0.000146 0.000212 -0.000546 df Au 13.475811 25.479089 15.754425 0.000393 -0.001910 -0.000130 df Au 10.456229 17.586801 10.634234 0.001666 0.001825 0.000076 df S 7.473333 14.780223 8.565443 -0.000517 -0.000012 -0.000722 df S 13.142636 29.471165 17.942991 0.000946 -0.000671 -0.000152 df Au 10.161986 12.229082 18.312964 0.000088 -0.000155 -0.000024 df Au 10.687202 11.797211 7.917177 0.000090 -0.000390 -0.000408 df Au 17.500355 29.610256 18.686245 -0.000968 0.000037 0.000753 df Au 16.875331 29.534402 7.951964 -0.000199 -0.000532 -0.000424 df Au 28.953837 14.661554 18.573543 -0.000063 0.000168 0.000229 df Au 29.253541 15.392263 7.982968 0.000812 0.001104 -0.000520 df Au 20.784663 9.981702 7.067322 0.000427 0.000065 -0.000014 df S 20.647607 5.896726 8.843055 -0.000267 0.000285 0.000663 df Au 20.910068 6.443074 13.225889 0.000219 -0.000266 -0.000373 df Au 19.934166 9.842680 19.411321 -0.000357 0.000139 0.000075 df S 21.352940 6.020878 17.608861 0.000194 -0.000319 -0.000419 df Au 25.755276 24.971463 7.143644 0.000253 0.000363 0.000637 df S 29.311612 27.006036 8.881549 -0.000652 -0.000323 -0.000431 df Au 28.718592 26.948100 13.275092 -0.000265 0.000406 -0.000318 df Au 26.202966 24.309863 19.379568 0.000186 -0.000234 -0.000081 df S 28.843394 27.473458 17.675421 0.000589 0.000162 0.000304 df Au 10.327147 21.738380 6.986221 -0.000008 -0.000230 0.000299 df S 6.827186 23.902049 8.692138 -0.000065 -0.000342 0.000079 df Au 7.070394 23.402438 13.086104 -0.000031 0.000188 0.000105 df Au 10.436905 22.451353 19.299156 -0.000021 -0.000029 -0.000069 df S 6.446722 23.225109 17.466676 0.000017 0.000231 -0.000273 df Au 18.893761 18.859323 13.238988 -0.000092 -0.000184 -0.000225 df C 6.756372 15.851912 5.338536 0.000079 -0.000362 0.001091 df C 12.949509 5.908308 8.751996 0.000191 -0.000166 -0.000413 df C 4.879882 15.689832 17.345235 -0.000028 0.000291 0.000010 df C 13.411413 7.735573 21.036520 0.000436 -0.000377 0.000654 df C 5.665527 26.516369 18.232584 0.000521 -0.000415 -0.000270 df C 4.052187 21.978224 7.891577 -0.000032 -0.000369 0.000299 df C 15.406429 21.987034 3.278827 -0.000386 -0.000879 0.000301 df C 13.975116 18.843412 23.092632 0.000086 -0.000977 0.000822 df C 11.799186 29.083021 21.126233 -0.000111 0.000122 0.000146 df C 23.140124 32.560020 17.977274 0.000594 0.000842 0.000046 df C 22.404515 30.965858 5.485665 0.000111 -0.000182 0.000623 df C 10.590499 30.511324 8.682437 -0.000066 -0.000471 -0.000294 df C 23.506683 20.368090 3.448814 0.000050 0.000071 -0.000005 df C 28.919899 30.382536 8.168509 -0.000470 0.000321 0.000418 df C 32.078118 26.481726 18.443601 -0.000300 -0.000357 -0.000182 df C 21.310594 23.010957 23.128905 0.000495 -0.000465 -0.000300 df C 31.203878 19.792552 21.169108 -0.000290 0.000186 0.000002 df C 28.614605 8.281083 17.938178 -0.000612 0.000384 0.000773 df C 27.625405 10.058566 5.337651 -0.000012 -0.000888 -0.001266 df C 33.157219 20.407722 8.644546 0.000263 0.000223 -0.000071 df C 18.055914 14.237833 3.295135 0.000280 0.000252 0.000139 df C 23.714459 4.444079 8.108214 0.000755 -0.000044 -0.000068 df C 18.934821 3.655665 18.379800 -0.000026 0.000683 -0.000339 df C 21.206473 14.780226 23.131291 0.000801 0.000658 0.000919 df H 6.025878 14.224117 4.277868 -0.000355 -0.000631 -0.000278 df H 8.434031 16.623495 4.402622 0.000308 0.000528 -0.000231 df H 5.294792 17.316981 5.456065 -0.000377 0.000426 -0.000336 df H 12.442109 6.282796 10.724468 -0.000037 -0.000170 0.000062 df H 14.581702 4.630976 8.676211 -0.000020 -0.000115 -0.000105 df H 11.336061 5.076083 7.749578 -0.000364 0.000114 0.000155 df H 3.671838 14.340742 18.350406 0.000821 0.000542 -0.000141 df H 5.184937 15.061388 15.396513 -0.000402 -0.000098 0.000065 df H 4.014415 17.572120 17.356645 0.000160 -0.000313 0.000239 df H 14.852599 6.249508 20.986605 0.000154 0.000473 -0.000094 df H 11.692910 7.038130 21.965802 -0.000570 0.000244 -0.000409 df H 14.151362 9.382205 22.042132 -0.000254 -0.000326 -0.000427 df H 5.532555 26.682565 20.295900 -0.000150 0.000178 0.000178 df H 3.821021 26.938167 17.382367 -0.000060 0.000114 0.000104 df H 7.094273 27.813903 17.485692 -0.000094 -0.000079 -0.000191 df H 4.168562 20.113121 8.779954 0.000213 0.000256 0.000189 df H 3.972036 21.800058 5.827848 0.000212 -0.000093 0.000120 df H 2.369856 22.984092 8.568544 -0.000142 0.000087 -0.000330 df H 14.311609 22.665741 1.651923 -0.000025 0.000043 -0.000718 df H 17.182564 21.134906 2.630904 0.000423 -0.000033 -0.000214 df H 15.831173 23.553747 4.563453 -0.000215 0.000090 0.000514 df H 15.833709 18.364105 23.869020 -0.000696 0.000424 -0.000110 df H 13.377286 17.373245 21.769605 0.000144 0.000783 0.000278 df H 12.598065 19.028952 24.628162 0.000807 -0.000357 -0.000517 df H 12.673348 27.502481 22.134868 -0.000570 -0.000410 -0.000215 df H 9.766203 28.737008 20.936030 -0.000265 -0.000220 0.000227 df H 12.117181 30.863820 22.143421 0.000175 0.000747 -0.000187 df H 22.521986 32.715614 16.009087 0.000502 0.000079 0.000227 df H 25.205112 32.409556 18.058403 -0.000583 0.000291 0.000032 df H 22.502789 34.203898 19.064760 0.000316 -0.000381 -0.000437 df H 21.268709 32.309321 4.388629 -0.000175 -0.000090 0.000391 df H 22.396564 29.109875 4.570033 0.000034 -0.000282 -0.000285 df H 24.347174 31.670483 5.640621 0.000627 0.000671 -0.000174 df H 8.702468 29.651414 8.691491 -0.000698 -0.000092 -0.000025 df H 10.569558 32.268358 7.579252 -0.000098 0.000524 -0.000163 df H 11.200624 30.895009 10.625006 -0.000041 0.000379 0.000721 df H 24.706822 20.965554 1.867881 -0.000021 -0.000248 0.000053 df H 21.879684 19.294093 2.740455 -0.000712 -0.000190 -0.000029 df H 24.586930 19.180107 4.754960 0.000408 -0.000539 -0.000011 df H 28.955683 30.618497 6.109018 -0.000098 0.000191 0.000140 df H 30.520919 31.390344 9.015908 -0.000249 -0.000110 -0.000127 df H 27.144428 31.095860 8.953948 0.000246 -0.000146 -0.000249 df H 33.382088 27.897604 17.672087 0.000154 -0.000075 0.000108 df H 32.491106 24.625814 17.626550 -0.000194 0.000360 -0.000094 df H 32.248008 26.424240 20.508908 -0.000253 0.000044 -0.000168 df H 20.028252 21.636606 24.004990 0.000214 -0.000099 0.000419 df H 20.251710 24.194805 21.802419 0.000052 0.000042 -0.000410 df H 22.192624 24.182775 24.595209 -0.000093 0.000001 0.000522 df H 31.945807 21.721500 21.053489 -0.000021 -0.000208 -0.000292 df H 32.509150 18.596548 22.249873 -0.000240 -0.000142 0.000390 df H 29.345089 19.812455 22.072437 0.000168 -0.000085 -0.000496 df H 29.254116 8.814216 16.041724 0.000268 0.000235 -0.000352 df H 27.341414 6.645327 17.823138 -0.000040 -0.000805 -0.000121 df H 30.241823 7.823179 19.142505 0.000162 -0.000584 0.000297 df H 26.718474 8.198926 5.410477 -0.000117 0.000156 0.000206 df H 29.471914 9.921719 4.402612 0.000167 0.000520 0.000292 df H 26.413564 11.388456 4.317761 0.000489 0.000136 -0.000109 df H 33.342017 22.473256 8.614122 -0.000217 0.000039 -0.000042 df H 34.653357 19.533152 7.505036 -0.000034 -0.000241 -0.000469 df H 33.239821 19.717421 10.594755 0.000155 -0.000036 0.000270 df H 17.934623 12.790309 1.815158 0.000039 -0.000052 -0.000151 df H 18.034242 16.124616 2.436043 0.000232 0.000254 -0.000266 df H 16.463858 14.056114 4.606067 -0.000286 0.000062 0.000330 df H 23.831109 4.212809 6.051992 -0.000187 -0.000091 0.000437 df H 23.763171 2.586325 9.023978 0.000040 0.000571 -0.000055 df H 25.273972 5.610128 8.804903 -0.000687 -0.000240 0.000046 df H 18.883117 3.446294 20.443388 0.000400 -0.000172 0.000297 df H 19.513933 1.862144 17.515726 -0.000111 0.000199 0.000100 df H 17.079808 4.216001 17.651216 -0.000215 -0.000271 -0.000226 df H 22.768184 15.034010 21.801287 -0.000522 -0.000598 0.000272 df H 21.776812 13.506045 24.660340 0.000017 0.000783 -0.000622 df H 20.650256 16.617350 23.910929 -0.000072 -0.000233 0.000006 df binding energy -20.8380758Ha -567.03313eV -13076.351kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.6353912Ha Electrostatic = 1.5464473Ha Exchange-correlation = 7.3412738Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3963280Ha ===================== Total DFT-D energy = -18979.0204858Ha Total Energy Binding E Time Iter Ef -18979.020486Ha -20.8380758Ha 275.2m 14 Df binding energy extrapolated to T=0K -20.8380758 Ha -567.03313 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 295 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.818982 11.146229 9.355896 2 S 7.546313 11.601188 11.388212 3 Au 8.379458 9.899246 4.644843 4 S 7.173918 10.332215 2.576912 5 Au 9.559807 12.849349 7.020024 6 Au 11.579298 14.085288 8.540991 7 Au 7.256292 13.373574 5.494785 8 Au 7.753467 8.173472 6.982353 9 Au 5.672050 9.335240 8.464378 10 Au 8.490315 5.930169 5.468993 11 Au 12.365436 11.911474 7.049030 12 Au 14.463359 10.693105 8.373718 13 Au 11.661499 14.222612 5.704672 14 Au 14.320286 10.705220 5.543374 15 Au 7.171106 11.080733 6.982065 16 S 4.163255 8.436608 10.108695 17 S 15.933590 10.400239 3.781943 18 Au 12.701219 8.940230 7.028870 19 Au 11.542392 10.381353 9.361962 20 S 12.598154 11.232681 11.386839 21 Au 10.753049 11.450823 4.688312 22 S 11.787073 12.285286 2.648315 23 Au 12.770816 6.555108 8.525345 24 S 11.139106 16.312891 4.595362 25 S 11.571946 15.713090 10.315392 26 Au 10.505153 6.985646 7.021634 27 S 14.202336 5.745844 10.291916 28 Au 12.868448 6.452443 5.683903 29 S 14.932634 5.886842 4.551336 30 S 16.414180 9.805807 9.490363 31 Au 8.402684 5.764935 8.321603 32 S 6.638023 4.514136 9.400415 33 S 7.341086 4.669847 3.755166 34 S 6.728275 14.953590 3.751684 35 Au 9.516284 8.400328 9.356452 36 S 9.746745 7.105453 11.410812 37 Au 10.914738 8.620245 4.660475 38 S 11.163908 7.338669 2.603900 39 Au 7.131092 13.482953 8.336883 40 Au 5.533198 9.306534 5.627394 41 S 3.954717 7.821357 4.532637 42 S 6.954783 15.595469 9.495022 43 Au 5.377491 6.471351 9.690803 44 Au 5.655424 6.242815 4.189590 45 Au 9.260789 15.669073 9.888335 46 Au 8.930040 15.628933 4.207998 47 Au 15.321711 7.758560 9.828696 48 Au 15.480307 8.145235 4.224405 49 Au 10.998770 5.282089 3.739866 50 S 10.926243 3.120413 4.679543 51 Au 11.065132 3.409528 6.998839 52 Au 10.548706 5.208522 10.272029 53 S 11.299489 3.186112 9.318208 54 Au 13.629105 13.214329 3.780253 55 S 15.511037 14.290979 4.699913 56 Au 15.197224 14.260320 7.024876 57 Au 13.866012 12.864225 10.255226 58 S 15.263267 14.538328 9.353430 59 Au 5.464891 11.503455 3.696949 60 S 3.612791 12.648420 4.599681 61 Au 3.741491 12.384037 6.924868 62 Au 5.522972 11.880744 10.212674 63 S 3.411459 12.290198 9.242967 64 Au 9.998148 9.979924 7.005771 65 C 3.575318 8.388471 2.825032 66 C 6.852585 3.126542 4.631357 67 C 2.582322 8.302701 9.178703 68 C 7.097014 4.093489 11.132047 69 C 2.998068 14.031858 9.648268 70 C 2.144325 11.630375 4.176043 71 C 8.152731 11.635038 1.735081 72 C 7.395313 9.971504 12.220095 73 C 6.243860 15.390072 11.179521 74 C 12.245226 17.230020 9.513164 75 C 11.855959 16.386426 2.902889 76 C 5.604251 16.145898 4.594548 77 C 12.439201 10.778329 1.825034 78 C 15.303751 16.077746 4.322589 79 C 16.975009 14.013526 9.759934 80 C 11.277081 12.176874 12.239289 81 C 16.512381 10.473768 11.202210 82 C 15.142197 4.382160 9.492475 83 C 14.618735 5.322764 2.824563 84 C 17.546044 10.799301 4.574497 85 C 9.554778 7.534337 1.743710 86 C 12.549151 2.351705 4.290682 87 C 10.019876 1.934495 9.726172 88 C 11.221982 7.821359 12.240552 89 H 3.188757 7.527079 2.263750 90 H 4.463097 8.796775 2.329767 91 H 2.801883 9.163752 2.887225 92 H 6.584081 3.324713 5.675144 93 H 7.716304 2.450607 4.591253 94 H 5.998785 2.686147 4.100900 95 H 1.943053 7.588794 9.710616 96 H 2.743751 7.970144 8.147484 97 H 2.124337 9.298765 9.184741 98 H 7.859657 3.307097 11.105633 99 H 6.187622 3.724418 11.623802 100 H 7.488578 4.964849 11.664194 101 H 2.927702 14.119805 10.740128 102 H 2.021997 14.255064 9.198352 103 H 3.754128 14.718484 9.253030 104 H 2.205908 10.643405 4.646152 105 H 2.101911 11.536094 3.083965 106 H 1.254074 12.162658 4.534278 107 H 7.573377 11.994194 0.874160 108 H 9.092621 11.184111 1.392214 109 H 8.377496 12.464106 2.414875 110 H 8.378838 9.717866 12.630942 111 H 7.078955 9.193525 11.519979 112 H 6.666609 10.069688 13.032662 113 H 6.706447 14.553686 11.713268 114 H 5.168052 15.206970 11.078870 115 H 6.412136 16.332430 11.717794 116 H 11.918122 17.312357 8.471644 117 H 13.337971 17.150399 9.556095 118 H 11.907963 18.099923 10.088636 119 H 11.254916 17.097356 2.322362 120 H 11.851751 15.404283 2.418357 121 H 12.883970 16.759298 2.984888 122 H 4.605148 15.690853 4.599339 123 H 5.593169 17.075680 4.010767 124 H 5.927115 16.348935 5.622511 125 H 13.074287 11.094494 0.988440 126 H 11.578230 10.209994 1.450186 127 H 13.010843 10.149675 2.516216 128 H 15.322687 16.202611 3.232753 129 H 16.150975 16.611055 4.771013 130 H 14.364213 16.455220 4.738225 131 H 17.665040 14.762776 9.351666 132 H 17.193553 13.031420 9.327569 133 H 17.064911 13.983106 10.852847 134 H 10.598494 11.449599 12.702893 135 H 10.716743 12.803339 11.537343 136 H 11.743831 12.796973 13.015224 137 H 16.904993 11.494523 11.141026 138 H 17.203101 9.840869 11.774126 139 H 15.528752 10.484300 11.680231 140 H 15.480611 4.664282 8.488915 141 H 14.468453 3.516556 9.431598 142 H 16.003284 4.139848 10.129778 143 H 14.138807 4.338685 2.863101 144 H 15.595865 5.250347 2.329762 145 H 13.977456 6.026512 2.284861 146 H 17.643836 11.892335 4.558397 147 H 18.337767 10.336499 3.971494 148 H 17.589756 10.434010 5.606503 149 H 9.490594 6.768340 0.960540 150 H 9.543310 8.532779 1.289098 151 H 8.712299 7.438175 2.437425 152 H 12.610880 2.229322 3.202576 153 H 12.574929 1.368624 4.775283 154 H 13.374410 2.968752 4.659354 155 H 9.992515 1.823700 10.818175 156 H 10.326329 0.985404 9.268923 157 H 9.038245 2.231012 9.340621 158 H 12.048404 7.955655 11.536744 159 H 11.523793 7.147091 13.049690 160 H 10.927645 8.793523 12.653119 ---------------------------------------------------------------------- Energy is -20.838075773 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.043 4.544 Dihedral: 7 39 9 40 -5.560 -5.496 Dihedral: 40 9 31 10 5.986 5.258 Dihedral: 10 31 23 28 -5.333 -5.341 Dihedral: 28 23 12 14 5.375 4.829 Dihedral: 14 12 6 13 -5.105 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952486 18.89229578658990 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 295 -18979.0204858 -0.0001386 0.001266 0.032911 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623933Ha -20.4415226Ha 1.45E-02 275.3m 1 Ef -18978.617376Ha -20.4349657Ha 1.14E-02 275.3m 2 Ef -18978.625042Ha -20.4426324Ha 2.49E-03 275.4m 3 Ef -18978.624352Ha -20.4419424Ha 1.23E-03 275.4m 4 Ef -18978.624239Ha -20.4418292Ha 8.35E-04 275.5m 5 Ef -18978.624200Ha -20.4417898Ha 5.67E-04 275.5m 6 Ef -18978.624196Ha -20.4417859Ha 9.13E-05 275.6m 7 Ef -18978.624216Ha -20.4418061Ha 3.81E-05 275.6m 8 Ef -18978.624220Ha -20.4418100Ha 1.84E-05 275.7m 9 Ef -18978.624221Ha -20.4418113Ha 1.05E-05 275.7m 10 Ef -18978.624222Ha -20.4418124Ha 5.60E-06 275.7m 11 Ef -18978.624223Ha -20.4418134Ha 2.44E-06 275.8m 12 Ef -18978.624224Ha -20.4418139Ha 1.02E-06 275.8m 13 Ef -18978.624224Ha -20.4418141Ha 6.13E-07 275.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16951Ha -4.613eV Energy of Lowest Unoccupied Molecular Orbital: -0.11552Ha -3.143eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.665539 21.057330 17.681673 0.000184 -0.000047 -0.000036 df S 14.257158 21.914624 21.519332 -0.000265 0.000443 -0.000170 df Au 15.837236 18.708265 8.779273 -0.000584 0.000330 0.000498 df S 13.559022 19.531826 4.870864 0.000609 0.000108 -0.000294 df Au 18.066369 24.280778 13.269761 0.000366 0.000390 -0.000136 df Au 21.881811 26.619327 16.140312 -0.000417 0.002006 0.000547 df Au 13.713385 25.270650 10.380483 0.000080 0.000887 0.000025 df Au 14.651971 15.443962 13.193967 0.000150 0.000035 0.000238 df Au 10.715640 17.642251 15.993310 -0.001062 -0.001002 -0.000083 df Au 16.048847 11.204486 10.340693 -0.001687 -0.000510 -0.000134 df Au 23.367622 22.509416 13.321671 0.000366 -0.000065 -0.000379 df Au 27.334028 20.209178 15.826496 -0.001789 0.000555 0.000257 df Au 22.037157 26.878763 10.777731 0.000641 -0.001696 -0.000323 df Au 27.059392 20.235089 10.477932 0.001658 -0.001058 0.000020 df Au 13.554509 20.936943 13.195325 0.000017 0.000338 -0.000075 df S 7.853101 15.942926 19.092074 0.000232 0.000286 -0.000012 df S 30.123637 19.656869 7.157016 -0.000689 -0.000022 0.000181 df Au 24.004845 16.894255 13.283487 -0.000393 -0.000585 0.000105 df Au 21.812475 19.613619 17.691734 -0.001005 -0.000724 -0.000666 df S 23.804220 21.230954 21.516045 -0.000066 -0.000267 0.000008 df Au 20.325651 21.639390 8.860758 0.000126 -0.000402 0.000722 df S 22.282582 23.213225 5.007601 0.000307 0.000438 0.000360 df Au 24.132405 12.386248 16.108824 0.001951 -0.000816 0.000278 df S 21.048633 30.826010 8.676220 0.000414 0.000255 -0.000521 df S 21.872458 29.705606 19.482057 0.000237 -0.001380 0.000154 df Au 19.851876 13.203182 13.266792 0.000265 -0.000127 0.000085 df S 26.846130 10.848316 19.434848 0.000377 0.000211 0.000205 df Au 24.316644 12.190488 10.738262 -0.001735 -0.000153 0.000137 df S 28.216206 11.124999 8.596522 -0.000052 -0.000099 0.000551 df S 31.017153 18.530309 17.938865 -0.000079 0.000510 -0.000480 df Au 15.874940 10.895285 15.730073 0.001198 0.001422 0.000515 df S 12.538921 8.532898 17.768165 0.000177 0.000739 -0.000223 df S 13.867827 8.814369 7.112393 0.000083 -0.000178 -0.000588 df S 12.701841 28.268451 7.099298 0.000236 -0.000346 -0.000454 df Au 17.985015 15.868635 17.682278 -0.000373 0.000716 0.000200 df S 18.425307 13.427858 21.567233 -0.000327 -0.000244 -0.000135 df Au 20.625787 16.292200 8.805093 -0.000182 0.000452 0.000298 df S 21.089259 13.866451 4.919236 0.000355 0.000167 -0.000516 df Au 13.473203 25.478303 15.754704 0.000253 -0.001888 -0.000052 df Au 10.454057 17.585935 10.631264 0.001333 0.001637 -0.000107 df S 7.475458 14.781313 8.561725 -0.000274 0.000037 -0.000398 df S 13.140001 29.470036 17.946187 0.000312 -0.000657 -0.000053 df Au 10.151952 12.230255 18.305312 0.000114 -0.000187 -0.000113 df Au 10.685146 11.791084 7.925469 0.000077 -0.000348 -0.000421 df Au 17.505141 29.617706 18.678983 -0.000400 0.000057 0.000842 df Au 16.866081 29.538969 7.957675 -0.000457 -0.000585 -0.000385 df Au 28.957016 14.656216 18.566805 -0.000151 0.000159 0.000277 df Au 29.258059 15.395035 7.989414 0.000751 0.001094 -0.000545 df Au 20.784002 9.980575 7.067612 0.000438 0.000230 -0.000016 df S 20.657402 5.892256 8.840901 -0.000178 0.000172 0.000411 df Au 20.913120 6.433789 13.227221 0.000273 -0.000311 -0.000166 df Au 19.934330 9.840299 19.411581 -0.000319 -0.000001 -0.000038 df S 21.345402 6.014680 17.611672 0.000175 -0.000260 -0.000445 df Au 25.759675 24.971869 7.142413 -0.000081 0.000201 0.000371 df S 29.314882 27.009970 8.882215 -0.000512 -0.000725 -0.000367 df Au 28.721610 26.945903 13.277185 -0.000289 0.000309 0.000011 df Au 26.202370 24.313820 19.379531 0.000122 -0.000174 -0.000068 df S 28.849752 27.471844 17.675476 0.000243 0.000286 0.000019 df Au 10.323559 21.742332 6.985497 -0.000223 -0.000146 0.000356 df S 6.819986 23.900909 8.690458 -0.000044 -0.000272 0.000228 df Au 7.069817 23.402528 13.082616 0.000086 0.000150 -0.000228 df Au 10.435474 22.451205 19.297609 0.000120 0.000069 -0.000067 df S 6.445236 23.230891 17.465666 -0.000066 0.000136 -0.000117 df Au 18.896241 18.859144 13.238346 -0.000044 -0.000079 -0.000365 df C 6.767441 15.848525 5.329652 0.000001 -0.000376 0.000943 df C 12.948440 5.901478 8.778649 -0.000307 -0.000218 -0.000203 df C 4.870890 15.690987 17.321162 -0.000347 -0.000070 -0.000292 df C 13.408350 7.751042 21.046152 0.000125 -0.000249 0.001142 df C 5.672847 26.525708 18.228723 0.000199 -0.000398 -0.000171 df C 4.051908 21.966343 7.891752 0.000166 -0.000164 0.000339 df C 15.409891 21.995311 3.284821 -0.000288 -0.000461 0.000414 df C 13.969096 18.832435 23.090438 0.000072 -0.001760 0.000984 df C 11.811904 29.077776 21.134024 0.000015 0.000275 0.000167 df C 23.145388 32.567886 17.952705 0.000527 0.001639 -0.000467 df C 22.391193 30.960406 5.473151 -0.000004 -0.000312 0.000364 df C 10.583566 30.517725 8.707807 0.000192 0.000012 -0.000154 df C 23.515093 20.363834 3.453826 0.000101 -0.000204 -0.000140 df C 28.912328 30.388454 8.170777 -0.000138 0.000704 0.000115 df C 32.084893 26.469693 18.440544 -0.000148 -0.000106 -0.000189 df C 21.304344 23.019018 23.124649 0.000058 0.000048 -0.000089 df C 31.194002 19.783674 21.179149 -0.000191 -0.000268 -0.000309 df C 28.616744 8.272691 17.911498 -0.000555 -0.000009 0.000284 df C 27.620939 10.072332 5.328989 -0.000035 -0.000605 -0.001104 df C 33.163372 20.412520 8.667525 0.000315 -0.000022 -0.000002 df C 18.044481 14.236680 3.296760 -0.000427 0.000131 -0.000107 df C 23.728002 4.447308 8.109951 0.000251 0.000079 -0.000027 df C 18.922384 3.652816 18.378231 0.000121 0.000810 -0.000192 df C 21.216081 14.783194 23.130198 0.000958 0.001003 0.000885 df H 6.027412 14.222637 4.272191 -0.000396 -0.000641 -0.000397 df H 8.452322 16.605163 4.394114 0.000391 0.000505 -0.000230 df H 5.315619 17.324221 5.441633 -0.000468 0.000514 -0.000312 df H 12.447633 6.281834 10.750837 0.000149 -0.000213 -0.000162 df H 14.582277 4.625324 8.703322 0.000128 -0.000207 -0.000063 df H 11.334007 5.064416 7.782489 -0.000263 0.000102 0.000172 df H 3.661171 14.338372 18.319440 0.000885 0.000500 -0.000072 df H 5.187133 15.068123 15.373188 -0.000351 0.000044 0.000270 df H 4.005427 17.573982 17.331678 0.000133 -0.000065 0.000155 df H 14.860420 6.273976 21.001188 0.000307 0.000179 -0.000047 df H 11.695342 7.043546 21.975474 -0.000208 0.000334 -0.000489 df H 14.135181 9.405300 22.048592 -0.000330 -0.000343 -0.000399 df H 5.538886 26.692067 20.291698 -0.000191 0.000123 0.000088 df H 3.830298 26.954024 17.378351 0.000012 0.000139 0.000225 df H 7.107454 27.818091 17.482015 0.000115 0.000036 -0.000317 df H 4.178573 20.098873 8.776265 0.000220 -0.000052 0.000362 df H 3.967240 21.793597 5.827341 0.000082 -0.000013 0.000002 df H 2.364586 22.962150 8.571758 -0.000240 0.000077 -0.000459 df H 14.314855 22.675194 1.659114 0.000000 -0.000105 -0.000612 df H 17.184410 21.141194 2.635390 0.000332 -0.000132 -0.000224 df H 15.834597 23.558228 4.572534 -0.000333 -0.000199 0.000410 df H 15.828374 18.353808 23.863567 -0.000838 0.000567 -0.000267 df H 13.370460 17.366150 21.765082 0.000302 0.001082 0.000376 df H 12.593089 19.021886 24.626266 0.000800 -0.000192 -0.000524 df H 12.699116 27.506146 22.142844 -0.000770 -0.000040 -0.000314 df H 9.781226 28.717229 20.953192 -0.000035 -0.000294 0.000291 df H 12.123155 30.859854 22.148767 0.000143 0.000347 -0.000265 df H 22.522570 32.711212 15.987055 0.000550 -0.000111 0.000797 df H 25.210154 32.413979 18.032453 -0.000568 0.000224 0.000095 df H 22.510697 34.215018 19.034574 0.000430 -0.000689 -0.000578 df H 21.259837 32.311898 4.381648 -0.000067 -0.000061 0.000413 df H 22.370342 29.105488 4.557582 0.000018 -0.000045 -0.000065 df H 24.338051 31.654053 5.622832 0.000529 0.000653 -0.000122 df H 8.695411 29.656620 8.720172 -0.000867 -0.000187 -0.000053 df H 10.556532 32.278503 7.611263 -0.000222 0.000456 -0.000119 df H 11.201132 30.892142 10.649149 -0.000074 0.000263 0.000540 df H 24.713621 20.959896 1.871796 -0.000150 -0.000300 0.000155 df H 21.889522 19.287141 2.748162 -0.000500 -0.000120 0.000021 df H 24.595890 19.180550 4.762510 0.000225 -0.000309 -0.000096 df H 28.945387 30.625051 6.112314 -0.000146 0.000213 0.000484 df H 30.508668 31.403421 9.016854 -0.000427 -0.000105 -0.000285 df H 27.133559 31.094318 8.956308 0.000150 -0.000082 -0.000257 df H 33.391990 27.879055 17.661690 0.000231 0.000000 0.000079 df H 32.488173 24.609004 17.625739 -0.000117 -0.000091 -0.000352 df H 32.260181 26.417268 20.506742 -0.000164 0.000062 0.000234 df H 20.022178 21.644581 24.000979 0.000211 -0.000166 0.000417 df H 20.248032 24.199240 21.793700 0.000161 -0.000110 -0.000378 df H 22.186735 24.192283 24.589417 -0.000059 -0.000025 0.000528 df H 31.922410 21.721090 21.072604 0.000244 0.000624 -0.000259 df H 32.507557 18.592117 22.257149 -0.000011 -0.000360 0.000644 df H 29.333393 19.787545 22.082754 -0.000343 -0.000136 -0.000222 df H 29.249712 8.811022 16.015727 0.000119 0.000149 0.000081 df H 27.343714 6.637666 17.796930 0.000135 -0.000672 -0.000140 df H 30.247744 7.813199 19.109745 0.000126 -0.000524 0.000277 df H 26.702278 8.217056 5.395020 -0.000225 -0.000168 0.000197 df H 29.468833 9.924916 4.396760 0.000344 0.000469 0.000193 df H 26.419607 11.412747 4.309172 0.000420 0.000253 -0.000284 df H 33.349612 22.478124 8.636777 -0.000111 0.000073 0.000005 df H 34.664515 19.538511 7.535461 -0.000206 -0.000078 -0.000400 df H 33.237197 19.725357 10.618429 0.000138 0.000108 0.000032 df H 17.923865 12.788835 1.818057 0.000168 0.000062 0.000007 df H 18.025724 16.123661 2.438602 0.000360 0.000238 -0.000189 df H 16.455459 14.056463 4.610380 -0.000072 0.000116 0.000236 df H 23.847304 4.211470 6.053443 -0.000129 -0.000213 0.000148 df H 23.781874 2.589662 9.028369 0.000053 0.000187 0.000046 df H 25.285017 5.619768 8.805922 -0.000327 0.000106 0.000228 df H 18.864759 3.438781 20.441106 0.000278 -0.000326 0.000241 df H 19.501196 1.858701 17.513861 0.000011 0.000014 0.000105 df H 17.069121 4.217614 17.647143 -0.000358 -0.000158 -0.000233 df H 22.776408 15.037411 21.798948 -0.000558 -0.000493 0.000352 df H 21.786627 13.508977 24.659709 -0.000020 0.000631 -0.000517 df H 20.660056 16.620396 23.908233 -0.000002 -0.000378 -0.000118 df binding energy -20.8382309Ha -567.03736eV -13076.448kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.6631975Ha Electrostatic = 1.5772424Ha Exchange-correlation = 7.3382188Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3964169Ha ===================== Total DFT-D energy = -18979.0206410Ha Total Energy Binding E Time Iter Ef -18979.020641Ha -20.8382309Ha 276.1m 15 Df binding energy extrapolated to T=0K -20.8382309 Ha -567.03736 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 296 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.819023 11.143059 9.356739 2 S 7.544563 11.596719 11.387540 3 Au 8.380704 9.899988 4.645791 4 S 7.175126 10.335797 2.577550 5 Au 9.560311 12.848834 7.022055 6 Au 11.579356 14.086341 8.541085 7 Au 7.256811 13.372652 5.493115 8 Au 7.753489 8.172593 6.981947 9 Au 5.670472 9.335877 8.463295 10 Au 8.492684 5.929159 5.472059 11 Au 12.365613 11.911470 7.049525 12 Au 14.464545 10.694236 8.375021 13 Au 11.661561 14.223629 5.703329 14 Au 14.319213 10.707948 5.544683 15 Au 7.172737 11.079353 6.982665 16 S 4.155682 8.436633 10.103091 17 S 15.940742 10.401967 3.787330 18 Au 12.702817 8.940055 7.029319 19 Au 11.542665 10.379080 9.362063 20 S 12.596651 11.234937 11.385801 21 Au 10.755871 11.451072 4.688911 22 S 11.791435 12.283910 2.649908 23 Au 12.770319 6.554520 8.524423 24 S 11.138457 16.312422 4.591258 25 S 11.574406 15.719530 10.309461 26 Au 10.505161 6.986823 7.020484 27 S 14.206360 5.740682 10.284479 28 Au 12.867814 6.450928 5.682444 29 S 14.931373 5.887096 4.549084 30 S 16.413570 9.805817 9.492838 31 Au 8.400656 5.765537 8.323996 32 S 6.635311 4.515415 9.402508 33 S 7.338538 4.664363 3.763716 34 S 6.721525 14.959020 3.756787 35 Au 9.517260 8.397320 9.357058 36 S 9.750253 7.105716 11.412888 37 Au 10.914696 8.621461 4.659454 38 S 11.159955 7.337810 2.603148 39 Au 7.129712 13.482537 8.337030 40 Au 5.532049 9.306076 5.625823 41 S 3.955842 7.821934 4.530670 42 S 6.953389 15.594871 9.496713 43 Au 5.372182 6.471972 9.686754 44 Au 5.654336 6.239573 4.193978 45 Au 9.263322 15.673015 9.884492 46 Au 8.925145 15.631349 4.211020 47 Au 15.323393 7.755735 9.825130 48 Au 15.482698 8.146702 4.227816 49 Au 10.998420 5.281493 3.740019 50 S 10.931426 3.118047 4.678403 51 Au 11.066746 3.404614 6.999544 52 Au 10.548793 5.207262 10.272166 53 S 11.295500 3.182832 9.319696 54 Au 13.631433 13.214544 3.779602 55 S 15.512768 14.293061 4.700266 56 Au 15.198822 14.259158 7.025984 57 Au 13.865697 12.866319 10.255206 58 S 15.266631 14.537474 9.353459 59 Au 5.462992 11.505547 3.696566 60 S 3.608981 12.647816 4.598792 61 Au 3.741186 12.384084 6.923022 62 Au 5.522215 11.880666 10.211855 63 S 3.410672 12.293258 9.242433 64 Au 9.999460 9.979829 7.005431 65 C 3.581175 8.386678 2.820330 66 C 6.852019 3.122927 4.645461 67 C 2.577564 8.303313 9.165964 68 C 7.095393 4.101675 11.137144 69 C 3.001941 14.036800 9.646225 70 C 2.144177 11.624088 4.176136 71 C 8.154563 11.639417 1.738252 72 C 7.392127 9.965695 12.218934 73 C 6.250590 15.387296 11.183644 74 C 12.248012 17.234183 9.500163 75 C 11.848909 16.383541 2.896267 76 C 5.600582 16.149285 4.607973 77 C 12.443651 10.776077 1.827686 78 C 15.299745 16.080877 4.323789 79 C 16.978594 14.007159 9.758316 80 C 11.273773 12.181140 12.237037 81 C 16.507155 10.469069 11.207523 82 C 15.143329 4.377719 9.478356 83 C 14.616372 5.330049 2.819979 84 C 17.549301 10.801840 4.586657 85 C 9.548728 7.533726 1.744570 86 C 12.556318 2.353414 4.291601 87 C 10.013294 1.932987 9.725341 88 C 11.227066 7.822929 12.239974 89 H 3.189569 7.526295 2.260746 90 H 4.472776 8.787074 2.325265 91 H 2.812905 9.167583 2.879588 92 H 6.587004 3.324204 5.689098 93 H 7.716609 2.447616 4.605600 94 H 5.997698 2.679974 4.118316 95 H 1.937408 7.587540 9.694230 96 H 2.744913 7.973707 8.135141 97 H 2.119581 9.299751 9.171529 98 H 7.863795 3.320045 11.113350 99 H 6.188908 3.727284 11.628920 100 H 7.480016 4.977070 11.667612 101 H 2.931052 14.124834 10.737904 102 H 2.026906 14.263455 9.196227 103 H 3.761102 14.720700 9.251084 104 H 2.211206 10.635865 4.644199 105 H 2.099373 11.532675 3.083696 106 H 1.251285 12.151047 4.535979 107 H 7.575095 11.999196 0.877965 108 H 9.093598 11.187438 1.394588 109 H 8.379308 12.466477 2.419681 110 H 8.376015 9.712417 12.628056 111 H 7.075343 9.189771 11.517586 112 H 6.663976 10.065948 13.031659 113 H 6.720083 14.555626 11.717488 114 H 5.176002 15.196503 11.087952 115 H 6.415297 16.330331 11.720623 116 H 11.918431 17.310028 8.459985 117 H 13.340639 17.152739 9.542363 118 H 11.912148 18.105808 10.072663 119 H 11.250221 17.098720 2.318668 120 H 11.837875 15.401961 2.411768 121 H 12.879142 16.750603 2.975475 122 H 4.601413 15.693607 4.614516 123 H 5.586276 17.081048 4.027707 124 H 5.927384 16.347418 5.635287 125 H 13.077885 11.091499 0.990512 126 H 11.583436 10.206315 1.454265 127 H 13.015584 10.149910 2.520212 128 H 15.317239 16.206079 3.234497 129 H 16.144492 16.617974 4.771514 130 H 14.358461 16.454405 4.739474 131 H 17.670280 14.752960 9.346164 132 H 17.192001 13.022524 9.327140 133 H 17.071352 13.979416 10.851700 134 H 10.595281 11.453819 12.700771 135 H 10.714797 12.805687 11.532729 136 H 11.740715 12.802005 13.012159 137 H 16.892612 11.494306 11.151142 138 H 17.202258 9.838525 11.777976 139 H 15.522563 10.471118 11.685690 140 H 15.478281 4.662592 8.475158 141 H 14.469670 3.512502 9.417730 142 H 16.006417 4.134567 10.112442 143 H 14.130237 4.348279 2.854922 144 H 15.594235 5.252039 2.326665 145 H 13.980654 6.039366 2.280316 146 H 17.647855 11.894911 4.570385 147 H 18.343671 10.339335 3.987594 148 H 17.588367 10.438209 5.619031 149 H 9.484901 6.767560 0.962074 150 H 9.538802 8.532274 1.290453 151 H 8.707854 7.438360 2.439708 152 H 12.619450 2.228614 3.203344 153 H 12.584826 1.370390 4.777607 154 H 13.380255 2.973853 4.659893 155 H 9.982800 1.819725 10.816968 156 H 10.319588 0.983582 9.267936 157 H 9.032590 2.231865 9.338466 158 H 12.052756 7.957455 11.535506 159 H 11.528986 7.148643 13.049356 160 H 10.932831 8.795135 12.651692 ---------------------------------------------------------------------- Energy is -20.838230942 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.055 4.544 Dihedral: 7 39 9 40 -5.581 -5.496 Dihedral: 40 9 31 10 6.044 5.258 Dihedral: 10 31 23 28 -5.304 -5.341 Dihedral: 28 23 12 14 5.434 4.829 Dihedral: 14 12 6 13 -5.116 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658990 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 296 -18979.0206410 -0.0001552 0.001760 0.028331 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624003Ha -20.4415930Ha 1.45E-02 276.2m 1 Ef -18978.617510Ha -20.4351002Ha 1.14E-02 276.3m 2 Ef -18978.625178Ha -20.4427680Ha 2.51E-03 276.3m 3 Ef -18978.624466Ha -20.4420563Ha 1.23E-03 276.4m 4 Ef -18978.624352Ha -20.4419418Ha 8.23E-04 276.4m 5 Ef -18978.624313Ha -20.4419032Ha 5.56E-04 276.5m 6 Ef -18978.624312Ha -20.4419015Ha 9.12E-05 276.5m 7 Ef -18978.624332Ha -20.4419221Ha 3.82E-05 276.6m 8 Ef -18978.624336Ha -20.4419262Ha 1.85E-05 276.6m 9 Ef -18978.624338Ha -20.4419276Ha 1.05E-05 276.7m 10 Ef -18978.624339Ha -20.4419286Ha 6.12E-06 276.7m 11 Ef -18978.624340Ha -20.4419295Ha 2.51E-06 276.7m 12 Ef -18978.624340Ha -20.4419301Ha 1.07E-06 276.8m 13 Ef -18978.624340Ha -20.4419302Ha 6.37E-07 276.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16952Ha -4.613eV Energy of Lowest Unoccupied Molecular Orbital: -0.11550Ha -3.143eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.668455 21.052720 17.685531 0.000114 0.000043 0.000123 df S 14.256089 21.908260 21.518662 -0.000258 0.000437 -0.000208 df Au 15.844131 18.709690 8.777688 -0.000349 0.000217 0.000473 df S 13.560378 19.537099 4.872288 0.000556 0.000026 -0.000409 df Au 18.065932 24.278484 13.276352 0.000446 0.000243 0.000117 df Au 21.876911 26.622119 16.145089 -0.000533 0.002281 0.000850 df Au 13.715083 25.270725 10.373326 -0.000040 0.001325 -0.000561 df Au 14.654961 15.444509 13.192221 0.000315 -0.000260 0.000129 df Au 10.711210 17.643361 15.993174 -0.001330 -0.001022 0.000135 df Au 16.049604 11.201009 10.346243 -0.001665 -0.000478 0.000066 df Au 23.367491 22.512370 13.324258 0.000470 -0.000310 -0.000546 df Au 27.336939 20.213401 15.827538 -0.001675 0.000573 0.000315 df Au 22.034532 26.885028 10.780253 0.000596 -0.001413 -0.000357 df Au 27.056573 20.244847 10.478527 0.001335 -0.000858 0.000333 df Au 13.560329 20.932918 13.196258 0.000168 0.000033 0.000078 df S 7.846129 15.939960 19.086019 0.000250 0.000239 -0.000029 df S 30.132784 19.653573 7.164138 0.000030 0.000132 0.000126 df Au 24.009060 16.896223 13.283987 -0.000341 -0.000461 0.000195 df Au 21.817123 19.607655 17.694722 -0.000863 -0.000785 -0.000494 df S 23.804625 21.234059 21.515843 0.000379 -0.000650 -0.000357 df Au 20.331291 21.646814 8.859527 0.000273 -0.000313 0.000524 df S 22.286049 23.214564 5.004985 0.000578 0.000495 0.000675 df Au 24.131322 12.386977 16.106601 0.002111 -0.000858 0.000489 df S 21.047369 30.829874 8.674911 0.000635 0.000167 -0.000653 df S 21.870370 29.714194 19.478396 -0.000004 -0.001512 -0.000089 df Au 19.851294 13.206770 13.260176 0.000214 -0.000076 -0.000201 df S 26.851460 10.846527 19.422484 0.000355 0.000544 0.000121 df Au 24.316150 12.189937 10.735689 -0.001698 -0.000291 0.000021 df S 28.215989 11.120841 8.597764 -0.000080 -0.000175 0.000365 df S 31.017364 18.531138 17.939997 -0.000276 0.000310 -0.000517 df Au 15.868548 10.897821 15.731641 0.001078 0.001470 0.000499 df S 12.531787 8.530355 17.769496 -0.000082 0.000691 -0.000216 df S 13.861022 8.813726 7.124005 -0.000076 -0.000006 -0.000366 df S 12.697891 28.275107 7.102101 0.000128 -0.000507 -0.000330 df Au 17.988253 15.861418 17.681117 -0.000329 0.000426 0.000364 df S 18.426660 13.429602 21.569220 -0.000455 -0.000074 0.000088 df Au 20.630047 16.298640 8.800109 -0.000300 0.000544 0.000154 df S 21.085074 13.863793 4.919004 0.000552 0.000067 -0.000462 df Au 13.469252 25.479125 15.751819 0.000152 -0.001865 0.000076 df Au 10.454268 17.584101 10.629731 0.000993 0.001346 -0.000344 df S 7.476696 14.783666 8.563917 0.000232 -0.000023 -0.000072 df S 13.134721 29.472762 17.944760 -0.000406 -0.000585 0.000239 df Au 10.145608 12.228101 18.299640 0.000156 -0.000204 -0.000181 df Au 10.680787 11.790482 7.933328 0.000023 -0.000242 -0.000440 df Au 17.506023 29.622723 18.673056 0.000305 0.000032 0.000934 df Au 16.861567 29.545148 7.964422 -0.000608 -0.000565 -0.000292 df Au 28.960422 14.656186 18.560759 -0.000141 0.000300 0.000297 df Au 29.258565 15.390920 7.997166 0.000542 0.000696 -0.000556 df Au 20.782408 9.980514 7.070376 0.000388 0.000409 -0.000018 df S 20.663688 5.889508 8.839977 0.000172 0.000008 -0.000037 df Au 20.916847 6.425950 13.230104 0.000345 -0.000364 0.000068 df Au 19.930189 9.838668 19.409861 -0.000218 -0.000319 -0.000279 df S 21.340086 6.012742 17.616519 0.000015 -0.000071 -0.000344 df Au 25.759595 24.974861 7.135986 -0.000370 0.000022 -0.000020 df S 29.315810 27.009580 8.881075 -0.000424 -0.000694 -0.000339 df Au 28.723952 26.938291 13.277811 -0.000256 0.000177 0.000434 df Au 26.201889 24.317146 19.380035 0.000087 -0.000049 -0.000055 df S 28.852284 27.468734 17.672772 -0.000103 0.000271 -0.000302 df Au 10.318949 21.743993 6.982956 -0.000453 -0.000074 0.000319 df S 6.815409 23.899945 8.688796 -0.000138 -0.000308 0.000318 df Au 7.070174 23.401105 13.079169 0.000168 0.000121 -0.000563 df Au 10.436228 22.455035 19.296605 0.000139 0.000280 -0.000099 df S 6.446422 23.233520 17.465002 -0.000079 0.000113 0.000126 df Au 18.902270 18.861681 13.237286 0.000007 0.000094 -0.000478 df C 6.772304 15.847923 5.327935 -0.000003 -0.000118 0.000380 df C 12.947920 5.902904 8.795874 -0.000511 -0.000146 -0.000221 df C 4.868656 15.689697 17.306557 -0.000372 -0.000220 -0.000286 df C 13.406094 7.757773 21.048395 0.000192 -0.000024 0.000951 df C 5.675534 26.529029 18.227387 -0.000029 -0.000071 -0.000221 df C 4.051748 21.961870 7.888382 0.000356 -0.000066 0.000558 df C 15.413553 22.005218 3.293709 -0.000042 0.000178 0.000100 df C 13.962651 18.824226 23.087187 0.000018 -0.001816 0.000863 df C 11.819316 29.075926 21.134386 0.000024 0.000115 0.000097 df C 23.143524 32.569071 17.934341 0.000512 0.001647 -0.000544 df C 22.380129 30.957472 5.467764 -0.000102 -0.000286 0.000049 df C 10.584868 30.519386 8.723939 0.000256 0.000358 -0.000103 df C 23.520657 20.362090 3.458530 0.000036 -0.000320 -0.000228 df C 28.912110 30.388215 8.171231 -0.000022 0.000869 0.000222 df C 32.088221 26.464550 18.441231 0.000094 -0.000137 -0.000242 df C 21.299305 23.027435 23.119135 -0.000452 0.000639 0.000281 df C 31.191534 19.779486 21.182544 -0.000259 -0.000273 -0.000398 df C 28.617437 8.271160 17.889029 -0.000228 -0.000496 -0.000227 df C 27.618740 10.078228 5.329683 -0.000391 -0.000055 -0.000800 df C 33.164085 20.411851 8.683474 0.000116 -0.000245 -0.000114 df C 18.035640 14.233807 3.301247 -0.001068 0.000065 -0.000327 df C 23.733384 4.448691 8.109927 -0.000488 0.000517 0.000049 df C 18.917723 3.649157 18.378954 0.000142 0.000784 -0.000022 df C 21.221163 14.783060 23.126089 0.000716 0.000890 0.000432 df H 6.019190 14.224996 4.275802 -0.000365 -0.000527 -0.000395 df H 8.463467 16.586634 4.391828 0.000188 0.000284 0.000028 df H 5.332665 17.334690 5.439331 -0.000387 0.000374 -0.000201 df H 12.454982 6.287375 10.768839 0.000389 -0.000160 -0.000236 df H 14.584059 4.629838 8.719915 0.000111 -0.000135 0.000003 df H 11.332933 5.059709 7.805528 -0.000239 0.000016 0.000098 df H 3.658226 14.331004 18.296917 0.000840 0.000283 0.000082 df H 5.194032 15.075427 15.357334 -0.000244 0.000141 0.000256 df H 4.003011 17.573288 17.318669 0.000180 0.000198 0.000050 df H 14.867856 6.289934 21.004234 0.000205 0.000016 -0.000031 df H 11.700483 7.036095 21.981050 -0.000167 0.000184 -0.000323 df H 14.120993 9.417793 22.050723 -0.000339 -0.000226 -0.000299 df H 5.540854 26.692313 20.290013 -0.000100 0.000012 -0.000074 df H 3.835468 26.959587 17.375255 0.000313 0.000073 0.000320 df H 7.112469 27.819465 17.483850 -0.000043 -0.000137 -0.000218 df H 4.181640 20.091603 8.766576 0.000128 -0.000058 0.000355 df H 3.964475 21.796312 5.823027 0.000043 0.000016 -0.000145 df H 2.362653 22.950884 8.572590 -0.000116 -0.000035 -0.000531 df H 14.317316 22.688446 1.671864 0.000110 -0.000370 -0.000265 df H 17.185045 21.147978 2.641966 0.000107 -0.000231 -0.000132 df H 15.839393 23.561529 4.587917 -0.000418 -0.000431 0.000408 df H 15.823737 18.343730 23.858173 -0.000360 0.000547 -0.000206 df H 13.361723 17.359299 21.759604 0.000249 0.000809 0.000063 df H 12.586631 19.018819 24.624252 0.000427 0.000058 -0.000176 df H 12.717947 27.514190 22.144046 -0.001043 0.000655 -0.000534 df H 9.792269 28.702475 20.959578 0.000587 -0.000232 0.000305 df H 12.122319 30.857759 22.149592 0.000075 -0.000172 -0.000284 df H 22.512846 32.699669 15.970228 0.000360 -0.000326 0.000736 df H 25.208807 32.412013 18.009164 -0.000371 0.000203 0.000164 df H 22.514811 34.222972 19.010456 0.000421 -0.000507 -0.000414 df H 21.257966 32.320199 4.380457 0.000025 0.000075 0.000398 df H 22.342700 29.102176 4.554188 -0.000026 -0.000071 0.000194 df H 24.332530 31.635082 5.615072 0.000382 0.000627 0.000010 df H 8.698751 29.655869 8.738356 -0.000531 -0.000159 -0.000084 df H 10.551289 32.284580 7.635478 -0.000364 0.000349 -0.000054 df H 11.208443 30.882205 10.664729 -0.000104 0.000042 0.000317 df H 24.715103 20.954692 1.872341 -0.000263 -0.000323 0.000152 df H 21.898150 19.277456 2.759083 -0.000321 -0.000109 0.000010 df H 24.605459 19.188833 4.772598 0.000135 -0.000140 0.000007 df H 28.944022 30.626220 6.113279 -0.000294 0.000236 0.000613 df H 30.504295 31.405794 9.019226 -0.000815 -0.000202 -0.000373 df H 27.133360 31.093226 8.954427 0.000590 -0.000124 -0.000484 df H 33.395455 27.868912 17.653615 0.000212 0.000004 -0.000035 df H 32.488372 24.600070 17.633590 -0.000077 -0.000087 -0.000329 df H 32.264916 26.419561 20.508253 -0.000134 -0.000036 0.000500 df H 20.016578 21.653279 23.994445 0.000242 -0.000185 0.000302 df H 20.245945 24.203345 21.782711 0.000195 -0.000247 -0.000319 df H 22.181942 24.202761 24.581462 -0.000013 -0.000096 0.000414 df H 31.907086 21.722239 21.081657 0.000189 0.000718 -0.000161 df H 32.513033 18.593176 22.257602 0.000095 -0.000420 0.000762 df H 29.331788 19.771412 22.087218 -0.000237 -0.000121 -0.000302 df H 29.243150 8.813359 15.994057 -0.000121 0.000007 0.000704 df H 27.344137 6.637498 17.775664 0.000317 -0.000431 -0.000188 df H 30.251539 7.812106 19.081414 -0.000108 -0.000371 0.000108 df H 26.691559 8.227344 5.390738 -0.000069 -0.000060 0.000114 df H 29.465805 9.918331 4.396612 0.000409 0.000270 0.000050 df H 26.425388 11.424355 4.310330 0.000638 -0.000043 -0.000117 df H 33.351849 22.477045 8.651656 -0.000004 -0.000065 0.000054 df H 34.670426 19.539118 7.559003 -0.000420 0.000156 -0.000270 df H 33.230915 19.729007 10.635238 0.000090 0.000266 -0.000256 df H 17.915082 12.783032 1.826105 0.000347 0.000078 0.000136 df H 18.020493 16.119981 2.441757 0.000526 0.000244 -0.000086 df H 16.449985 14.057470 4.618863 0.000041 0.000157 0.000236 df H 23.852960 4.208559 6.052926 -0.000074 -0.000265 -0.000153 df H 23.791076 2.590831 9.031668 0.000067 -0.000338 0.000285 df H 25.291544 5.623996 8.802366 0.000018 0.000358 0.000324 df H 18.853522 3.430382 20.440618 0.000079 -0.000404 0.000054 df H 19.499071 1.857236 17.512012 0.000055 0.000075 0.000086 df H 17.066189 4.214910 17.645919 -0.000151 -0.000156 -0.000097 df H 22.782916 15.037308 21.795082 -0.000266 -0.000260 0.000250 df H 21.789404 13.506950 24.656807 -0.000020 0.000243 -0.000195 df H 20.668881 16.622771 23.903803 -0.000030 -0.000022 -0.000065 df binding energy -20.8384211Ha -567.04253eV -13076.568kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.6942767Ha Electrostatic = 1.6081162Ha Exchange-correlation = 7.3383079Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3964909Ha ===================== Total DFT-D energy = -18979.0208312Ha Total Energy Binding E Time Iter Ef -18979.020831Ha -20.8384211Ha 277.1m 15 Df binding energy extrapolated to T=0K -20.8384211 Ha -567.04253 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 297 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.820566 11.140619 9.358780 2 S 7.543997 11.593352 11.387186 3 Au 8.384353 9.900741 4.644953 4 S 7.175843 10.338588 2.578304 5 Au 9.560079 12.847620 7.025543 6 Au 11.576763 14.087819 8.543613 7 Au 7.257709 13.372692 5.489328 8 Au 7.755072 8.172882 6.981023 9 Au 5.668128 9.336465 8.463223 10 Au 8.493085 5.927318 5.474996 11 Au 12.365544 11.913033 7.050894 12 Au 14.466085 10.696471 8.375572 13 Au 11.660172 14.226944 5.704664 14 Au 14.317722 10.713112 5.544998 15 Au 7.175817 11.077223 6.983159 16 S 4.151992 8.435064 10.099887 17 S 15.945583 10.400223 3.791099 18 Au 12.705047 8.941096 7.029583 19 Au 11.545124 10.375924 9.363644 20 S 12.596865 11.236580 11.385694 21 Au 10.758856 11.455001 4.688260 22 S 11.793269 12.284618 2.648524 23 Au 12.769745 6.554906 8.523246 24 S 11.137788 16.314467 4.590565 25 S 11.573301 15.724074 10.307523 26 Au 10.504852 6.988722 7.016983 27 S 14.209181 5.739735 10.277936 28 Au 12.867553 6.450637 5.681082 29 S 14.931258 5.884896 4.549741 30 S 16.413682 9.806256 9.493437 31 Au 8.397274 5.766879 8.324826 32 S 6.631536 4.514070 9.403212 33 S 7.334937 4.664023 3.769861 34 S 6.719435 14.962542 3.758270 35 Au 9.518974 8.393501 9.356444 36 S 9.750968 7.106639 11.413940 37 Au 10.916951 8.624869 4.656817 38 S 11.157741 7.336404 2.603025 39 Au 7.127621 13.482972 8.335504 40 Au 5.532160 9.305105 5.625012 41 S 3.956497 7.823179 4.531830 42 S 6.950595 15.596314 9.495958 43 Au 5.368824 6.470832 9.683752 44 Au 5.652029 6.239254 4.198136 45 Au 9.263788 15.675670 9.881356 46 Au 8.922757 15.634619 4.214591 47 Au 15.325195 7.755720 9.821931 48 Au 15.482966 8.144524 4.231918 49 Au 10.997577 5.281461 3.741482 50 S 10.934753 3.116593 4.677915 51 Au 11.068719 3.400466 7.001070 52 Au 10.546602 5.206399 10.271256 53 S 11.292687 3.181806 9.322260 54 Au 13.631390 13.216127 3.776201 55 S 15.513259 14.292854 4.699662 56 Au 15.200061 14.255130 7.026315 57 Au 13.865442 12.868079 10.255473 58 S 15.267971 14.535828 9.352028 59 Au 5.460552 11.506426 3.695221 60 S 3.606559 12.647306 4.597913 61 Au 3.741375 12.383332 6.921198 62 Au 5.522614 11.882693 10.211324 63 S 3.411300 12.294649 9.242081 64 Au 10.002650 9.981172 7.004870 65 C 3.583749 8.386360 2.819422 66 C 6.851744 3.123682 4.654576 67 C 2.576382 8.302630 9.158236 68 C 7.094200 4.105237 11.138331 69 C 3.003363 14.038558 9.645518 70 C 2.144093 11.621721 4.174352 71 C 8.156501 11.644660 1.742956 72 C 7.388717 9.961352 12.217213 73 C 6.254513 15.386317 11.183836 74 C 12.247026 17.234810 9.490444 75 C 11.843054 16.381989 2.893416 76 C 5.601271 16.150164 4.616510 77 C 12.446595 10.775154 1.830175 78 C 15.299630 16.080751 4.324029 79 C 16.980355 14.004437 9.758679 80 C 11.271107 12.185594 12.234119 81 C 16.505849 10.466853 11.209320 82 C 15.143696 4.376910 9.466467 83 C 14.615208 5.333168 2.820347 84 C 17.549678 10.801487 4.595096 85 C 9.544049 7.532206 1.746945 86 C 12.559166 2.354146 4.291589 87 C 10.010828 1.931051 9.725723 88 C 11.229756 7.822858 12.237799 89 H 3.185218 7.527544 2.262657 90 H 4.478674 8.777269 2.324055 91 H 2.821925 9.173123 2.878370 92 H 6.590892 3.327135 5.698624 93 H 7.717551 2.450005 4.614380 94 H 5.997130 2.677483 4.130508 95 H 1.935850 7.583641 9.682311 96 H 2.748563 7.977573 8.126751 97 H 2.118302 9.299383 9.164645 98 H 7.867730 3.328490 11.114962 99 H 6.191629 3.723341 11.631871 100 H 7.472508 4.983682 11.668740 101 H 2.932094 14.124964 10.737012 102 H 2.029642 14.266399 9.194589 103 H 3.763756 14.721427 9.252055 104 H 2.212828 10.632019 4.639072 105 H 2.097910 11.534111 3.081413 106 H 1.250262 12.145085 4.536419 107 H 7.576397 12.006209 0.884712 108 H 9.093934 11.191028 1.398068 109 H 8.381846 12.468224 2.427821 110 H 8.373561 9.707084 12.625201 111 H 7.070719 9.186145 11.514687 112 H 6.660558 10.064326 13.030593 113 H 6.730048 14.559882 11.718124 114 H 5.181846 15.188696 11.091331 115 H 6.414855 16.329223 11.721059 116 H 11.913285 17.303920 8.451081 117 H 13.339926 17.151699 9.530039 118 H 11.914325 18.110017 10.059900 119 H 11.249231 17.103113 2.318038 120 H 11.823248 15.400208 2.409973 121 H 12.876220 16.740564 2.971368 122 H 4.603181 15.693210 4.624139 123 H 5.583502 17.084264 4.040521 124 H 5.931252 16.342159 5.643532 125 H 13.078669 11.088746 0.990800 126 H 11.588002 10.201191 1.460044 127 H 13.020648 10.154293 2.525550 128 H 15.316517 16.206698 3.235008 129 H 16.142178 16.619231 4.772769 130 H 14.358356 16.453827 4.738478 131 H 17.672114 14.747593 9.341891 132 H 17.192106 13.017796 9.331294 133 H 17.073858 13.980630 10.852500 134 H 10.592317 11.458422 12.697313 135 H 10.713692 12.807858 11.526914 136 H 11.738178 12.807549 13.007949 137 H 16.884503 11.494914 11.155933 138 H 17.205156 9.839085 11.778216 139 H 15.521714 10.462580 11.688052 140 H 15.474809 4.663829 8.463690 141 H 14.469894 3.512413 9.406477 142 H 16.008425 4.133988 10.097450 143 H 14.124565 4.353723 2.852656 144 H 15.592632 5.248555 2.326587 145 H 13.983713 6.045508 2.280928 146 H 17.649039 11.894340 4.578259 147 H 18.346799 10.339656 4.000052 148 H 17.585043 10.440141 5.627926 149 H 9.480253 6.764489 0.966333 150 H 9.536034 8.530327 1.292122 151 H 8.704957 7.438893 2.444197 152 H 12.622443 2.227073 3.203070 153 H 12.589695 1.371009 4.779353 154 H 13.383709 2.976091 4.658011 155 H 9.976854 1.815280 10.816709 156 H 10.318464 0.982807 9.266958 157 H 9.031038 2.230434 9.337818 158 H 12.056200 7.957401 11.533460 159 H 11.530456 7.147570 13.047821 160 H 10.937501 8.796392 12.649348 ---------------------------------------------------------------------- Energy is -20.838421117 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.101 4.544 Dihedral: 7 39 9 40 -5.580 -5.496 Dihedral: 40 9 31 10 6.047 5.258 Dihedral: 10 31 23 28 -5.244 -5.341 Dihedral: 28 23 12 14 5.524 4.829 Dihedral: 14 12 6 13 -5.164 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952486 18.89229578658990 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 297 -18979.0208312 -0.0001902 0.001816 0.039752 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623879Ha -20.4414689Ha 1.46E-02 277.2m 1 Ef -18978.617516Ha -20.4351055Ha 1.14E-02 277.2m 2 Ef -18978.625205Ha -20.4427952Ha 2.51E-03 277.3m 3 Ef -18978.624497Ha -20.4420869Ha 1.24E-03 277.3m 4 Ef -18978.624382Ha -20.4419715Ha 8.34E-04 277.4m 5 Ef -18978.624341Ha -20.4419309Ha 5.60E-04 277.4m 6 Ef -18978.624338Ha -20.4419278Ha 9.11E-05 277.5m 7 Ef -18978.624358Ha -20.4419481Ha 3.84E-05 277.5m 8 Ef -18978.624362Ha -20.4419524Ha 1.88E-05 277.6m 9 Ef -18978.624364Ha -20.4419539Ha 1.06E-05 277.6m 10 Ef -18978.624365Ha -20.4419547Ha 6.32E-06 277.6m 11 Ef -18978.624366Ha -20.4419556Ha 2.58E-06 277.7m 12 Ef -18978.624366Ha -20.4419561Ha 1.12E-06 277.7m 13 Ef -18978.624366Ha -20.4419562Ha 6.65E-07 277.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16955Ha -4.614eV Energy of Lowest Unoccupied Molecular Orbital: -0.11546Ha -3.142eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.669363 21.046206 17.689064 0.000044 0.000093 0.000256 df S 14.251957 21.898258 21.517447 -0.000243 0.000014 0.000006 df Au 15.850702 18.710053 8.775063 -0.000113 0.000124 0.000312 df S 13.561077 19.545372 4.874676 0.000395 0.000095 -0.000432 df Au 18.064821 24.276614 13.280553 0.000460 0.000154 0.000328 df Au 21.876516 26.622637 16.143771 -0.000560 0.002195 0.000771 df Au 13.714135 25.271118 10.371147 -0.000115 0.001605 -0.000919 df Au 14.655885 15.445857 13.192321 0.000386 -0.000419 0.000086 df Au 10.705662 17.643700 15.991413 -0.001548 -0.001104 0.000346 df Au 16.051044 11.197760 10.353987 -0.001646 -0.000465 0.000192 df Au 23.365862 22.513898 13.327018 0.000510 -0.000378 -0.000537 df Au 27.337374 20.217595 15.831604 -0.001595 0.000638 0.000400 df Au 22.033706 26.889243 10.779640 0.000598 -0.001051 -0.000333 df Au 27.052867 20.252185 10.481064 0.001011 -0.000725 0.000559 df Au 13.565045 20.929302 13.197187 0.000301 -0.000231 0.000169 df S 7.832202 15.939255 19.074029 0.000163 0.000212 -0.000142 df S 30.145431 19.654863 7.177732 0.000616 0.000375 0.000108 df Au 24.012734 16.897090 13.285262 -0.000279 -0.000424 0.000278 df Au 21.820609 19.604276 17.698555 -0.000688 -0.000741 -0.000280 df S 23.803577 21.240260 21.515398 0.000505 -0.000708 -0.000483 df Au 20.337196 21.647621 8.857706 0.000349 -0.000317 0.000305 df S 22.293051 23.212171 5.004333 0.000715 0.000193 0.000659 df Au 24.128987 12.386823 16.102987 0.002080 -0.000783 0.000550 df S 21.043449 30.829140 8.670578 0.000688 0.000007 -0.000577 df S 21.874600 29.728138 19.465360 0.000191 -0.000984 -0.000372 df Au 19.850793 13.211433 13.256385 0.000210 -0.000009 -0.000398 df S 26.859779 10.838519 19.404866 0.000328 0.000661 0.000102 df Au 24.312990 12.189112 10.731212 -0.001751 -0.000416 -0.000042 df S 28.214720 11.120869 8.595173 0.000015 -0.000175 0.000062 df S 31.015691 18.531744 17.943931 -0.000326 0.000135 -0.000486 df Au 15.866372 10.902850 15.737215 0.001107 0.001582 0.000480 df S 12.527164 8.531396 17.773342 -0.000188 0.000312 -0.000014 df S 13.855059 8.806154 7.144171 -0.000188 0.000007 -0.000114 df S 12.686147 28.284724 7.112879 -0.000176 -0.000620 -0.000307 df Au 17.991804 15.853276 17.682021 -0.000308 0.000095 0.000481 df S 18.432799 13.429236 21.572547 -0.000289 0.000150 0.000352 df Au 20.632081 16.298529 8.797071 -0.000398 0.000486 -0.000009 df S 21.077589 13.859683 4.918439 0.000442 0.000042 -0.000495 df Au 13.467189 25.479472 15.752871 0.000035 -0.001790 0.000219 df Au 10.455805 17.584384 10.625895 0.000786 0.001190 -0.000493 df S 7.479080 14.785719 8.562275 0.000522 -0.000119 0.000223 df S 13.133287 29.474760 17.946162 -0.000882 -0.000396 0.000403 df Au 10.135438 12.229232 18.292685 0.000046 0.000001 -0.000192 df Au 10.676650 11.785224 7.943516 0.000009 -0.000205 -0.000451 df Au 17.510247 29.630281 18.663403 0.000701 0.000019 0.000954 df Au 16.853439 29.551811 7.971878 -0.000507 -0.000450 -0.000189 df Au 28.966218 14.651246 18.550998 -0.000095 0.000339 0.000256 df Au 29.261412 15.390134 8.006987 0.000336 0.000211 -0.000507 df Au 20.778629 9.977193 7.069801 0.000253 0.000516 -0.000075 df S 20.674070 5.885096 8.838770 0.000406 -0.000062 -0.000344 df Au 20.919825 6.418222 13.232189 0.000358 -0.000378 0.000189 df Au 19.930320 9.835537 19.411287 -0.000106 -0.000443 -0.000389 df S 21.332358 6.007229 17.620993 -0.000096 0.000110 -0.000202 df Au 25.765795 24.974861 7.132226 -0.000427 -0.000196 -0.000316 df S 29.319221 27.014531 8.882192 -0.000328 -0.000493 -0.000170 df Au 28.727519 26.934436 13.278893 -0.000241 0.000039 0.000585 df Au 26.201073 24.322787 19.381728 -0.000024 0.000034 -0.000013 df S 28.858485 27.465542 17.672587 -0.000385 0.000229 -0.000416 df Au 10.315975 21.748772 6.979476 -0.000409 -0.000099 0.000168 df S 6.808000 23.898661 8.684561 -0.000152 -0.000208 0.000330 df Au 7.069215 23.401860 13.074840 0.000249 0.000060 -0.000594 df Au 10.433601 22.454938 19.295059 0.000117 0.000384 -0.000097 df S 6.446400 23.239859 17.461497 -0.000073 0.000111 0.000168 df Au 18.906001 18.863087 13.238241 -0.000032 0.000261 -0.000461 df C 6.781683 15.845990 5.321140 -0.000142 -0.000041 -0.000221 df C 12.948044 5.900658 8.825539 -0.000653 0.000018 -0.000042 df C 4.863753 15.690548 17.281650 0.000010 -0.000145 -0.000295 df C 13.402594 7.772537 21.053151 -0.000006 0.000290 0.000234 df C 5.681882 26.537131 18.224734 -0.000146 0.000139 0.000058 df C 4.050720 21.951152 7.884368 0.000464 0.000061 0.000230 df C 15.418436 22.015080 3.302593 0.000264 0.000654 0.000023 df C 13.956015 18.816220 23.082429 0.000019 -0.000976 0.000211 df C 11.831576 29.070780 21.138904 0.000088 0.000169 -0.000445 df C 23.144679 32.571326 17.905997 0.000077 0.000737 -0.000502 df C 22.364592 30.952466 5.457711 0.000046 -0.000154 -0.000175 df C 10.581944 30.523065 8.752815 0.000211 0.000592 0.000116 df C 23.528768 20.359097 3.464950 -0.000102 -0.000347 0.000089 df C 28.907382 30.391391 8.172469 0.000132 0.000284 -0.000134 df C 32.094326 26.454086 18.439917 0.000205 0.000113 0.000041 df C 21.293622 23.034549 23.111262 -0.000637 0.000809 0.000354 df C 31.182718 19.771679 21.190469 0.000069 -0.000487 -0.000604 df C 28.619773 8.265967 17.857411 0.000116 -0.000805 -0.000480 df C 27.615992 10.091482 5.325971 -0.000234 0.000460 0.000156 df C 33.167099 20.414674 8.709388 -0.000244 -0.000341 -0.000115 df C 18.026379 14.232877 3.306955 -0.001164 0.000080 -0.000211 df C 23.746052 4.451212 8.110687 -0.000908 0.000532 0.000212 df C 18.907666 3.643622 18.378627 0.000131 0.000427 0.000150 df C 21.227555 14.783210 23.121954 0.000035 0.000491 -0.000199 df H 6.011847 14.226662 4.276849 -0.000271 -0.000361 -0.000308 df H 8.480985 16.562149 4.383057 0.000141 0.000166 0.000157 df H 5.357775 17.347579 5.431026 -0.000393 0.000317 -0.000037 df H 12.462755 6.290141 10.798354 0.000577 -0.000191 -0.000534 df H 14.584738 4.628858 8.747958 0.000009 -0.000050 -0.000002 df H 11.331687 5.052174 7.842488 -0.000106 -0.000000 0.000100 df H 3.650492 14.325276 18.261854 0.000665 -0.000027 0.000284 df H 5.198854 15.084663 15.331362 -0.000221 0.000190 0.000228 df H 3.995875 17.573718 17.295054 0.000172 0.000394 -0.000025 df H 14.878562 6.316909 21.014232 0.000372 -0.000391 -0.000019 df H 11.703397 7.032848 21.985366 -0.000334 0.000000 -0.000151 df H 14.100250 9.440160 22.058687 -0.000166 0.000198 0.000075 df H 5.547188 26.696538 20.286881 0.000056 -0.000098 -0.000305 df H 3.844172 26.973054 17.369828 0.000238 0.000052 0.000217 df H 7.124223 27.823688 17.485357 -0.000026 -0.000207 -0.000160 df H 4.189383 20.077789 8.756282 0.000029 -0.000252 0.000444 df H 3.959873 21.792695 5.819010 0.000065 0.000028 -0.000025 df H 2.358453 22.929440 8.576552 -0.000150 -0.000069 -0.000462 df H 14.321663 22.700435 1.682874 0.000080 -0.000562 -0.000058 df H 17.187146 21.153698 2.650968 -0.000132 -0.000286 0.000031 df H 15.846323 23.566711 4.600431 -0.000451 -0.000680 0.000298 df H 15.819665 18.333144 23.851481 0.000346 0.000409 -0.000050 df H 13.352407 17.348191 21.756629 0.000115 0.000292 -0.000236 df H 12.580432 19.013066 24.622656 -0.000125 0.000227 0.000334 df H 12.748344 27.520941 22.152944 -0.000726 0.000509 -0.000179 df H 9.806827 28.679169 20.970281 0.000380 -0.000237 0.000231 df H 12.121509 30.857044 22.150982 0.000063 -0.000130 -0.000181 df H 22.508898 32.692263 15.942103 0.000135 -0.000372 0.000515 df H 25.211946 32.414476 17.978170 0.000241 0.000135 0.000274 df H 22.519050 34.233091 18.975291 0.000223 -0.000035 -0.000060 df H 21.251271 32.328807 4.377319 -0.000013 0.000245 0.000277 df H 22.307893 29.098685 4.541602 -0.000015 -0.000148 0.000284 df H 24.323252 31.610832 5.601601 0.000153 0.000525 0.000128 df H 8.697634 29.659251 8.770262 -0.000001 -0.000008 -0.000102 df H 10.542677 32.292714 7.673184 -0.000449 0.000117 0.000050 df H 11.212449 30.874081 10.692089 -0.000266 -0.000141 -0.000096 df H 24.718896 20.948095 1.873659 -0.000290 -0.000292 -0.000006 df H 21.908520 19.268407 2.771587 -0.000102 0.000013 0.000064 df H 24.616862 19.194013 4.782392 -0.000072 0.000110 -0.000019 df H 28.938216 30.630786 6.114562 -0.000441 0.000291 0.000591 df H 30.495187 31.416593 9.023131 -0.000495 0.000095 -0.000133 df H 27.124894 31.093007 8.953250 0.000307 0.000071 -0.000418 df H 33.404309 27.849755 17.640323 0.000322 0.000097 -0.000211 df H 32.486144 24.583156 17.640706 -0.000006 -0.000393 -0.000412 df H 32.275042 26.417753 20.506868 -0.000158 -0.000144 0.000533 df H 20.011071 21.660667 23.986011 0.000330 -0.000112 0.000142 df H 20.240983 24.206827 21.771817 0.000225 -0.000371 -0.000169 df H 22.175031 24.212736 24.571323 0.000026 -0.000183 0.000232 df H 31.879307 21.723541 21.096951 0.000269 0.001304 -0.000191 df H 32.516420 18.590779 22.257812 0.000263 -0.000671 0.000779 df H 29.322379 19.744380 22.097819 -0.000802 -0.000120 -0.000082 df H 29.236706 8.811896 15.961940 -0.000268 -0.000148 0.001107 df H 27.344923 6.634252 17.745393 0.000385 -0.000218 -0.000237 df H 30.258155 7.805545 19.041663 -0.000316 -0.000224 -0.000063 df H 26.672648 8.246635 5.379327 -0.000296 -0.000492 -0.000008 df H 29.464265 9.913837 4.394608 0.000895 0.000062 -0.000203 df H 26.433501 11.447974 4.304475 0.000276 0.000229 -0.000413 df H 33.357708 22.479484 8.675035 0.000082 -0.000129 0.000082 df H 34.679507 19.540564 7.594584 -0.000464 0.000239 -0.000224 df H 33.225723 19.736482 10.662318 0.000125 0.000363 -0.000515 df H 17.902559 12.781023 1.833534 0.000434 0.000104 0.000212 df H 18.014220 16.118158 2.446087 0.000616 0.000175 -0.000025 df H 16.442340 14.060525 4.626588 0.000109 0.000184 0.000167 df H 23.865976 4.206518 6.053435 -0.000013 -0.000277 -0.000405 df H 23.808255 2.595080 9.036800 0.000040 -0.000477 0.000377 df H 25.303660 5.631370 8.798827 0.000284 0.000524 0.000354 df H 18.836623 3.423340 20.439219 -0.000113 -0.000340 -0.000158 df H 19.489440 1.853677 17.508913 0.000040 0.000227 0.000032 df H 17.058782 4.212805 17.643514 0.000093 -0.000171 0.000062 df H 22.790995 15.039575 21.791107 0.000122 0.000031 0.000035 df H 21.796402 13.508640 24.656255 0.000057 -0.000172 0.000275 df H 20.677167 16.625881 23.897795 -0.000077 0.000406 0.000010 df binding energy -20.8385674Ha -567.04651eV -13076.660kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.7432374Ha Electrostatic = 1.6579537Ha Exchange-correlation = 7.3374052Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3966111Ha ===================== Total DFT-D energy = -18979.0209774Ha Total Energy Binding E Time Iter Ef -18979.020977Ha -20.8385674Ha 278.0m 15 Df binding energy extrapolated to T=0K -20.8385674 Ha -567.04651 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 298 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.821047 11.137173 9.360650 2 S 7.541811 11.588059 11.386543 3 Au 8.387830 9.900934 4.643563 4 S 7.176213 10.342966 2.579568 5 Au 9.559492 12.846631 7.027766 6 Au 11.576554 14.088093 8.542916 7 Au 7.257208 13.372900 5.488175 8 Au 7.755560 8.173595 6.981075 9 Au 5.665192 9.336644 8.462291 10 Au 8.493847 5.925599 5.479094 11 Au 12.364682 11.913842 7.052354 12 Au 14.466315 10.698691 8.377724 13 Au 11.659735 14.229175 5.704340 14 Au 14.315761 10.716995 5.546340 15 Au 7.178313 11.075310 6.983651 16 S 4.144623 8.434690 10.093542 17 S 15.952275 10.400906 3.798292 18 Au 12.706992 8.941555 7.030258 19 Au 11.546969 10.374136 9.365672 20 S 12.596310 11.239862 11.385458 21 Au 10.761981 11.455428 4.687296 22 S 11.796974 12.283352 2.648179 23 Au 12.768510 6.554825 8.521334 24 S 11.135714 16.314078 4.588272 25 S 11.575540 15.731453 10.300625 26 Au 10.504587 6.991189 7.014977 27 S 14.213583 5.735497 10.268613 28 Au 12.865880 6.450200 5.678713 29 S 14.930587 5.884910 4.548370 30 S 16.412797 9.806577 9.495519 31 Au 8.396123 5.769540 8.327776 32 S 6.629090 4.514620 9.405247 33 S 7.331781 4.660016 3.780532 34 S 6.713220 14.967631 3.763973 35 Au 9.520853 8.389193 9.356923 36 S 9.754217 7.106445 11.415700 37 Au 10.918027 8.624810 4.655209 38 S 11.153780 7.334228 2.602726 39 Au 7.126529 13.483156 8.336061 40 Au 5.532974 9.305255 5.622981 41 S 3.957759 7.824266 4.530961 42 S 6.949836 15.597371 9.496700 43 Au 5.363443 6.471431 9.680072 44 Au 5.649840 6.236472 4.203528 45 Au 9.266024 15.679670 9.876247 46 Au 8.918456 15.638145 4.218536 47 Au 15.328263 7.753105 9.816765 48 Au 15.484472 8.144108 4.237115 49 Au 10.995577 5.279703 3.741178 50 S 10.940247 3.114259 4.677275 51 Au 11.070294 3.396377 7.002173 52 Au 10.546671 5.204742 10.272011 53 S 11.288598 3.178888 9.324628 54 Au 13.634671 13.216127 3.774211 55 S 15.515064 14.295474 4.700253 56 Au 15.201948 14.253090 7.026887 57 Au 13.865011 12.871065 10.256369 58 S 15.271253 14.534139 9.351930 59 Au 5.458979 11.508954 3.693380 60 S 3.602638 12.646627 4.595672 61 Au 3.740868 12.383731 6.918907 62 Au 5.521224 11.882642 10.210506 63 S 3.411288 12.298004 9.240226 64 Au 10.004625 9.981916 7.005376 65 C 3.588712 8.385337 2.815826 66 C 6.851810 3.122494 4.670274 67 C 2.573787 8.303080 9.145055 68 C 7.092347 4.113049 11.140848 69 C 3.006722 14.042845 9.644114 70 C 2.143549 11.616049 4.172228 71 C 8.159085 11.649879 1.747657 72 C 7.385205 9.957115 12.214695 73 C 6.261001 15.383594 11.186226 74 C 12.247637 17.236003 9.475445 75 C 11.834832 16.379340 2.888097 76 C 5.599724 16.152110 4.631790 77 C 12.450888 10.773570 1.833573 78 C 15.297128 16.082432 4.324684 79 C 16.983586 13.998899 9.757984 80 C 11.268099 12.189359 12.229953 81 C 16.501184 10.462722 11.213513 82 C 15.144932 4.374161 9.449735 83 C 14.613754 5.340182 2.818383 84 C 17.551273 10.802980 4.608810 85 C 9.539149 7.531714 1.749965 86 C 12.565870 2.355480 4.291991 87 C 10.005506 1.928121 9.725551 88 C 11.233138 7.822938 12.235611 89 H 3.181332 7.528425 2.263211 90 H 4.487944 8.764312 2.319414 91 H 2.835213 9.179943 2.873975 92 H 6.595006 3.328599 5.714243 93 H 7.717911 2.449486 4.629220 94 H 5.996470 2.673495 4.150066 95 H 1.931757 7.580610 9.663757 96 H 2.751115 7.982460 8.113008 97 H 2.114526 9.299611 9.152148 98 H 7.873396 3.342764 11.120253 99 H 6.193171 3.721623 11.634155 100 H 7.461531 4.995517 11.672954 101 H 2.935445 14.127199 10.735355 102 H 2.034248 14.273525 9.191717 103 H 3.769976 14.723662 9.252852 104 H 2.216926 10.624708 4.633625 105 H 2.095474 11.532197 3.079288 106 H 1.248040 12.133737 4.538516 107 H 7.578698 12.012553 0.890538 108 H 9.095046 11.194055 1.402832 109 H 8.385513 12.470966 2.434443 110 H 8.371406 9.701482 12.621660 111 H 7.065789 9.180268 11.513112 112 H 6.657278 10.061281 13.029748 113 H 6.746133 14.563455 11.722833 114 H 5.189549 15.176363 11.096995 115 H 6.414426 16.328844 11.721795 116 H 11.911196 17.300001 8.436197 117 H 13.341587 17.153002 9.513638 118 H 11.916568 18.115372 10.041292 119 H 11.245688 17.107668 2.316377 120 H 11.804829 15.398361 2.403312 121 H 12.871311 16.727732 2.964239 122 H 4.602590 15.695000 4.641023 123 H 5.578944 17.088568 4.060474 124 H 5.933373 16.337860 5.658010 125 H 13.080676 11.085254 0.991498 126 H 11.593490 10.196402 1.466661 127 H 13.026682 10.157034 2.530733 128 H 15.313445 16.209114 3.235687 129 H 16.137358 16.624945 4.774835 130 H 14.353876 16.453711 4.737856 131 H 17.676799 14.737456 9.334857 132 H 17.190927 13.008846 9.335060 133 H 17.079217 13.979673 10.851767 134 H 10.589403 11.462331 12.692850 135 H 10.711067 12.809701 11.521150 136 H 11.734521 12.812828 13.002584 137 H 16.869803 11.495603 11.164026 138 H 17.206948 9.837817 11.778327 139 H 15.516735 10.448276 11.693662 140 H 15.471398 4.663055 8.446695 141 H 14.470310 3.510695 9.390458 142 H 16.011926 4.130517 10.076414 143 H 14.114557 4.363931 2.846617 144 H 15.591818 5.246177 2.325527 145 H 13.988006 6.058007 2.277830 146 H 17.652139 11.895631 4.590631 147 H 18.351605 10.340421 4.018881 148 H 17.582296 10.444097 5.642256 149 H 9.473626 6.763426 0.970264 150 H 9.532715 8.529362 1.294413 151 H 8.700912 7.440509 2.448285 152 H 12.629330 2.225993 3.203340 153 H 12.598786 1.373257 4.782069 154 H 13.390120 2.979993 4.656139 155 H 9.967912 1.811553 10.815969 156 H 10.313368 0.980924 9.265318 157 H 9.027118 2.229321 9.336546 158 H 12.060475 7.958601 11.531357 159 H 11.534159 7.148464 13.047528 160 H 10.941885 8.798037 12.646169 ---------------------------------------------------------------------- Energy is -20.838567379 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.141 4.544 Dihedral: 7 39 9 40 -5.517 -5.496 Dihedral: 40 9 31 10 5.965 5.258 Dihedral: 10 31 23 28 -5.158 -5.341 Dihedral: 28 23 12 14 5.570 4.829 Dihedral: 14 12 6 13 -5.198 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 298 -18979.0209774 -0.0001463 0.001304 0.027521 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624091Ha -20.4416809Ha 1.45E-02 278.1m 1 Ef -18978.617519Ha -20.4351089Ha 1.14E-02 278.2m 2 Ef -18978.625202Ha -20.4427924Ha 2.50E-03 278.2m 3 Ef -18978.624492Ha -20.4420819Ha 1.22E-03 278.3m 4 Ef -18978.624378Ha -20.4419676Ha 8.16E-04 278.3m 5 Ef -18978.624340Ha -20.4419301Ha 5.55E-04 278.4m 6 Ef -18978.624339Ha -20.4419289Ha 9.10E-05 278.4m 7 Ef -18978.624359Ha -20.4419491Ha 3.83E-05 278.5m 8 Ef -18978.624363Ha -20.4419530Ha 1.85E-05 278.5m 9 Ef -18978.624364Ha -20.4419544Ha 1.05E-05 278.6m 10 Ef -18978.624365Ha -20.4419553Ha 6.11E-06 278.6m 11 Ef -18978.624366Ha -20.4419563Ha 2.51E-06 278.6m 12 Ef -18978.624367Ha -20.4419568Ha 1.08E-06 278.7m 13 Ef -18978.624367Ha -20.4419570Ha 6.39E-07 278.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16956Ha -4.614eV Energy of Lowest Unoccupied Molecular Orbital: -0.11547Ha -3.142eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.672013 21.042537 17.691767 0.000009 0.000179 0.000330 df S 14.251016 21.889556 21.518474 -0.000202 -0.000164 0.000294 df Au 15.858930 18.711473 8.769718 0.000080 0.000087 0.000025 df S 13.560894 19.551943 4.876229 0.000033 -0.000010 -0.000308 df Au 18.062176 24.276387 13.285358 0.000366 0.000109 0.000533 df Au 21.873730 26.622771 16.145861 -0.000587 0.001983 0.000549 df Au 13.714692 25.272188 10.367954 -0.000121 0.001777 -0.001124 df Au 14.658548 15.447341 13.191318 0.000404 -0.000507 0.000031 df Au 10.701347 17.644499 15.988372 -0.001689 -0.001143 0.000484 df Au 16.050179 11.192336 10.360075 -0.001685 -0.000543 0.000262 df Au 23.365157 22.518593 13.330878 0.000461 -0.000223 -0.000402 df Au 27.336969 20.222105 15.835371 -0.001632 0.000742 0.000427 df Au 22.032324 26.894483 10.782726 0.000598 -0.000865 -0.000142 df Au 27.052458 20.261558 10.481904 0.000945 -0.000636 0.000532 df Au 13.570501 20.925781 13.195529 0.000357 -0.000473 0.000170 df S 7.820477 15.939441 19.063278 0.000096 0.000186 -0.000135 df S 30.155635 19.657013 7.187398 0.000808 0.000472 -0.000050 df Au 24.016794 16.899455 13.284552 -0.000239 -0.000487 0.000368 df Au 21.826696 19.601869 17.702834 -0.000434 -0.000680 -0.000025 df S 23.800730 21.248057 21.517404 0.000481 -0.000647 -0.000468 df Au 20.340453 21.654492 8.856158 0.000341 -0.000181 0.000110 df S 22.294353 23.210929 4.998466 0.000513 -0.000011 0.000520 df Au 24.126926 12.388309 16.096732 0.002009 -0.000654 0.000462 df S 21.041130 30.829614 8.665030 0.000580 -0.000169 -0.000388 df S 21.875302 29.739141 19.461353 0.000342 -0.000503 -0.000352 df Au 19.849769 13.215380 13.250436 0.000248 0.000033 -0.000522 df S 26.862022 10.832407 19.391641 0.000295 0.000611 0.000197 df Au 24.310184 12.191639 10.725929 -0.001902 -0.000421 0.000006 df S 28.213381 11.121127 8.589206 0.000171 -0.000129 -0.000037 df S 31.012521 18.532383 17.952754 -0.000336 -0.000070 -0.000442 df Au 15.864537 10.905070 15.739342 0.001255 0.001708 0.000331 df S 12.523933 8.529762 17.781627 -0.000274 -0.000195 0.000164 df S 13.850451 8.800218 7.157753 -0.000267 0.000201 0.000006 df S 12.678500 28.293042 7.118171 -0.000446 -0.000598 -0.000405 df Au 17.996633 15.847205 17.679923 -0.000291 -0.000206 0.000507 df S 18.438941 13.431085 21.573776 -0.000266 0.000221 0.000537 df Au 20.635420 16.300312 8.791772 -0.000462 0.000291 -0.000293 df S 21.069804 13.855196 4.918008 0.000280 0.000038 -0.000507 df Au 13.463798 25.478790 15.752023 -0.000016 -0.001780 0.000240 df Au 10.462127 17.583120 10.621035 0.000775 0.001096 -0.000540 df S 7.481916 14.788736 8.559265 0.000676 -0.000182 0.000541 df S 13.131275 29.474913 17.949558 -0.000982 -0.000167 0.000290 df Au 10.127991 12.230540 18.288196 -0.000119 0.000281 -0.000234 df Au 10.674385 11.781272 7.951827 0.000071 -0.000211 -0.000437 df Au 17.511235 29.634929 18.655176 0.000800 0.000015 0.000820 df Au 16.848457 29.558971 7.977090 -0.000297 -0.000296 -0.000064 df Au 28.966946 14.648666 18.546918 -0.000026 0.000416 0.000185 df Au 29.261274 15.390578 8.013626 0.000112 -0.000190 -0.000411 df Au 20.774606 9.974459 7.071621 0.000062 0.000576 -0.000063 df S 20.684286 5.882046 8.839076 0.000379 0.000118 -0.000588 df Au 20.921645 6.412161 13.234817 0.000326 -0.000380 0.000139 df Au 19.927994 9.834359 19.411785 -0.000027 -0.000465 -0.000475 df S 21.322381 6.002827 17.627123 -0.000048 0.000486 0.000097 df Au 25.767582 24.976563 7.125889 -0.000204 -0.000301 -0.000496 df S 29.317525 27.019367 8.880616 -0.000321 -0.000203 0.000012 df Au 28.730744 26.927265 13.277516 -0.000211 -0.000126 0.000589 df Au 26.200398 24.327469 19.383883 -0.000134 0.000140 0.000013 df S 28.866051 27.458577 17.671262 -0.000437 0.000118 -0.000403 df Au 10.313829 21.751820 6.976017 -0.000273 -0.000123 -0.000075 df S 6.802685 23.894368 8.683864 -0.000154 -0.000088 0.000286 df Au 7.069858 23.399927 13.075564 0.000309 -0.000033 -0.000411 df Au 10.433396 22.455823 19.296272 0.000016 0.000424 -0.000111 df S 6.448976 23.247403 17.462586 0.000021 0.000031 0.000096 df Au 18.911540 18.865363 13.238926 -0.000039 0.000339 -0.000327 df C 6.793390 15.845035 5.312722 -0.000197 0.000242 -0.001159 df C 12.949541 5.897440 8.846039 -0.000281 0.000032 -0.000126 df C 4.858598 15.690101 17.261684 0.000340 -0.000009 -0.000030 df C 13.401908 7.784825 21.062508 -0.000147 0.000258 0.000125 df C 5.690348 26.548030 18.222490 -0.000453 0.000311 -0.000038 df C 4.049476 21.939785 7.883929 0.000231 0.000133 0.000196 df C 15.421084 22.026731 3.313223 0.000289 0.000739 -0.000403 df C 13.948925 18.806563 23.074064 -0.000042 0.000264 -0.000296 df C 11.844001 29.062943 21.148136 -0.000037 0.000037 -0.000113 df C 23.143893 32.570946 17.887684 -0.000072 -0.000417 0.000019 df C 22.352632 30.945319 5.446038 0.000123 -0.000031 -0.000761 df C 10.579737 30.525636 8.771241 -0.000005 0.000589 0.000135 df C 23.536751 20.355726 3.471107 -0.000208 -0.000269 0.000045 df C 28.899237 30.394674 8.174002 0.000372 -0.000314 0.000037 df C 32.100676 26.442461 18.438666 0.000412 0.000157 -0.000011 df C 21.287409 23.045503 23.100674 -0.000320 0.000629 0.000346 df C 31.173924 19.766970 21.202497 0.000167 0.000008 0.000218 df C 28.619972 8.263633 17.835751 0.000212 -0.000719 -0.000398 df C 27.610929 10.103383 5.318093 -0.000047 0.000632 -0.000020 df C 33.171673 20.417784 8.729173 -0.000318 -0.000281 -0.000162 df C 18.016505 14.227030 3.314568 -0.000690 0.000001 -0.000119 df C 23.760469 4.454239 8.112456 -0.000727 0.000359 0.000056 df C 18.892803 3.639109 18.377569 0.000093 -0.000052 0.000350 df C 21.237722 14.782084 23.113862 -0.000555 -0.000093 -0.000659 df H 6.019013 14.228919 4.271486 0.000051 0.000331 -0.000013 df H 8.495647 16.549470 4.376548 -0.000580 -0.000205 0.000487 df H 5.377002 17.351186 5.418647 0.000011 -0.000225 -0.000015 df H 12.465416 6.289979 10.818933 0.000611 -0.000181 -0.000381 df H 14.586919 4.627824 8.770501 -0.000294 0.000082 0.000028 df H 11.334581 5.042331 7.865477 -0.000133 -0.000114 0.000010 df H 3.642335 14.321876 18.235732 0.000482 -0.000188 0.000405 df H 5.199792 15.088045 15.310520 -0.000219 0.000190 -0.000013 df H 3.987413 17.572103 17.273091 0.000077 0.000444 -0.000131 df H 14.880048 6.333138 21.029811 -0.000092 -0.000149 0.000142 df H 11.709708 7.041374 22.000524 0.000340 0.000108 -0.000256 df H 14.095355 9.454881 22.065756 -0.000251 -0.000086 0.000131 df H 5.557078 26.709097 20.285335 0.000193 -0.000092 -0.000022 df H 3.854635 26.984978 17.364368 0.000304 -0.000041 0.000096 df H 7.136364 27.830787 17.482886 0.000046 -0.000161 -0.000152 df H 4.193204 20.065462 8.753218 -0.000080 -0.000254 0.000457 df H 3.956777 21.783669 5.818116 0.000123 -0.000049 -0.000177 df H 2.357373 22.912395 8.582370 0.000101 -0.000179 -0.000386 df H 14.322749 22.717212 1.698206 0.000144 -0.000735 0.000318 df H 17.188509 21.165390 2.659223 -0.000215 -0.000268 0.000155 df H 15.851572 23.574017 4.616459 -0.000330 -0.000494 0.000419 df H 15.813125 18.315185 23.843376 0.001082 0.000155 0.000206 df H 13.341429 17.336288 21.747843 -0.000163 -0.000565 -0.000676 df H 12.572977 19.002896 24.616493 -0.000541 0.000297 0.000736 df H 12.768178 27.517746 22.159693 -0.000870 0.001068 -0.000167 df H 9.820186 28.669148 20.987749 0.000765 -0.000040 0.000283 df H 12.133612 30.845929 22.162326 -0.000037 -0.000839 -0.000319 df H 22.499441 32.687360 15.923869 -0.000159 -0.000354 -0.000225 df H 25.212819 32.413891 17.950649 0.000667 0.000230 0.000284 df H 22.527192 34.241200 18.953376 0.000078 0.000592 0.000337 df H 21.243592 32.323750 4.365614 0.000255 0.000051 0.000306 df H 22.287623 29.091000 4.534347 0.000040 0.000228 0.000513 df H 24.313329 31.594942 5.584677 -0.000272 0.000364 0.000117 df H 8.697279 29.661514 8.794218 0.000496 0.000214 -0.000049 df H 10.535059 32.297010 7.695691 -0.000466 -0.000080 0.000086 df H 11.216688 30.871158 10.708744 -0.000369 -0.000249 -0.000262 df H 24.726211 20.939308 1.877650 -0.000401 -0.000389 0.000012 df H 21.921053 19.257726 2.781116 0.000178 0.000175 0.000129 df H 24.626023 19.199787 4.795569 -0.000124 0.000201 0.000062 df H 28.927810 30.638379 6.114615 -0.000549 0.000413 -0.000071 df H 30.484711 31.422421 9.027868 -0.000360 0.000192 0.000100 df H 27.115343 31.094832 8.956184 0.000037 0.000290 -0.000270 df H 33.410195 27.834238 17.633634 0.000106 -0.000079 -0.000221 df H 32.490038 24.569999 17.643790 0.000028 -0.000143 -0.000226 df H 32.284545 26.408109 20.505228 -0.000117 -0.000295 0.000476 df H 19.999986 21.675740 23.974515 0.000271 -0.000073 0.000055 df H 20.237491 24.217278 21.757993 0.000073 -0.000255 -0.000110 df H 22.166923 24.226709 24.558693 0.000039 -0.000247 -0.000016 df H 31.864644 21.717962 21.115645 -0.000120 0.000337 -0.000010 df H 32.507592 18.587317 22.265971 -0.000304 -0.000158 0.000284 df H 29.315405 19.734346 22.107059 0.000106 -0.000038 -0.000476 df H 29.231592 8.807783 15.938109 -0.000240 -0.000359 0.001127 df H 27.345422 6.631812 17.725647 0.000425 -0.000126 -0.000299 df H 30.261714 7.802471 19.014229 -0.000408 -0.000193 -0.000185 df H 26.665602 8.261297 5.363974 0.000044 0.000112 -0.000275 df H 29.454516 9.920999 4.382813 0.000202 -0.000145 -0.000002 df H 26.428145 11.460644 4.301331 0.000467 -0.000328 -0.000165 df H 33.365253 22.482207 8.695262 0.000241 -0.000197 0.000096 df H 34.687716 19.544453 7.619477 -0.000558 0.000376 -0.000144 df H 33.225582 19.739998 10.682353 0.000191 0.000383 -0.000544 df H 17.890258 12.774802 1.841875 0.000448 0.000107 0.000272 df H 17.999922 16.112262 2.453403 0.000550 0.000196 -0.000005 df H 16.433474 14.054025 4.636285 -0.000087 0.000194 0.000219 df H 23.879652 4.208226 6.056105 -0.000030 -0.000200 -0.000153 df H 23.827047 2.599507 9.040845 0.000071 -0.000441 0.000372 df H 25.316080 5.638258 8.797713 0.000265 0.000432 0.000271 df H 18.815833 3.417920 20.437289 -0.000239 -0.000218 -0.000310 df H 19.473107 1.850540 17.504269 -0.000019 0.000248 -0.000080 df H 17.046635 4.213384 17.640211 0.000184 -0.000183 0.000144 df H 22.801760 15.042111 21.781935 0.000596 0.000347 -0.000169 df H 21.808976 13.507573 24.648752 0.000094 -0.000375 0.000570 df H 20.691739 16.626793 23.891880 -0.000092 0.000813 0.000121 df binding energy -20.8386808Ha -567.04960eV -13076.731kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.7820909Ha Electrostatic = 1.6964955Ha Exchange-correlation = 7.3377161Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3967238Ha ===================== Total DFT-D energy = -18979.0210908Ha Total Energy Binding E Time Iter Ef -18979.021091Ha -20.8386808Ha 279.0m 15 Df binding energy extrapolated to T=0K -20.8386808 Ha -567.04960 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 299 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.822449 11.135231 9.362080 2 S 7.541313 11.583454 11.387086 3 Au 8.392185 9.901685 4.640735 4 S 7.176116 10.346443 2.580389 5 Au 9.558092 12.846511 7.030309 6 Au 11.575079 14.088164 8.544022 7 Au 7.257503 13.373466 5.486485 8 Au 7.756970 8.174381 6.980545 9 Au 5.662909 9.337067 8.460682 10 Au 8.493389 5.922729 5.482316 11 Au 12.364308 11.916326 7.054397 12 Au 14.466101 10.701077 8.379717 13 Au 11.659004 14.231947 5.705973 14 Au 14.315544 10.721955 5.546785 15 Au 7.181200 11.073446 6.982773 16 S 4.138418 8.434789 10.087852 17 S 15.957675 10.402043 3.803407 18 Au 12.709140 8.942807 7.029882 19 Au 11.550190 10.372863 9.367936 20 S 12.594804 11.243988 11.386520 21 Au 10.763704 11.459063 4.686477 22 S 11.797663 12.282695 2.645074 23 Au 12.767419 6.555611 8.518024 24 S 11.134486 16.314329 4.585336 25 S 11.575911 15.737276 10.298504 26 Au 10.504045 6.993278 7.011829 27 S 14.214770 5.732263 10.261614 28 Au 12.864395 6.451538 5.675917 29 S 14.929878 5.885047 4.545212 30 S 16.411120 9.806915 9.500188 31 Au 8.395151 5.770715 8.328901 32 S 6.627380 4.513756 9.409632 33 S 7.329343 4.656875 3.787720 34 S 6.709173 14.972033 3.766774 35 Au 9.523408 8.385980 9.355812 36 S 9.757468 7.107424 11.416351 37 Au 10.919794 8.625754 4.652406 38 S 11.149660 7.331854 2.602498 39 Au 7.124735 13.482795 8.335612 40 Au 5.536319 9.304586 5.620410 41 S 3.959260 7.825862 4.529368 42 S 6.948771 15.597452 9.498497 43 Au 5.359502 6.472123 9.677697 44 Au 5.648641 6.234381 4.207925 45 Au 9.266546 15.682129 9.871894 46 Au 8.915819 15.641934 4.221294 47 Au 15.328647 7.751740 9.814606 48 Au 15.484399 8.144343 4.240628 49 Au 10.993448 5.278256 3.742140 50 S 10.945653 3.112645 4.677438 51 Au 11.071258 3.393169 7.003563 52 Au 10.545440 5.204118 10.272274 53 S 11.283318 3.176559 9.327872 54 Au 13.635617 13.217028 3.770858 55 S 15.514166 14.298033 4.699420 56 Au 15.203655 14.249295 7.026159 57 Au 13.864653 12.873542 10.257509 58 S 15.275256 14.530453 9.351229 59 Au 5.457843 11.510568 3.691549 60 S 3.599826 12.644355 4.595303 61 Au 3.741208 12.382708 6.919291 62 Au 5.521116 11.883110 10.211148 63 S 3.412651 12.301996 9.240803 64 Au 10.007556 9.983120 7.005738 65 C 3.594907 8.384832 2.811371 66 C 6.852602 3.120791 4.681122 67 C 2.571060 8.302844 9.134490 68 C 7.091984 4.119552 11.145799 69 C 3.011202 14.048612 9.642927 70 C 2.142891 11.610034 4.171995 71 C 8.160486 11.656044 1.753282 72 C 7.381453 9.952004 12.210269 73 C 6.267576 15.379447 11.191112 74 C 12.247221 17.235802 9.465755 75 C 11.828504 16.375558 2.881919 76 C 5.598556 16.153471 4.641541 77 C 12.455112 10.771786 1.836831 78 C 15.292818 16.084169 4.325495 79 C 16.986946 13.992748 9.757322 80 C 11.264812 12.195155 12.224350 81 C 16.496530 10.460230 11.219878 82 C 15.145037 4.372926 9.438273 83 C 14.611074 5.346480 2.814214 84 C 17.553693 10.804626 4.619279 85 C 9.533924 7.528620 1.753994 86 C 12.573499 2.357082 4.292927 87 C 9.997641 1.925734 9.724990 88 C 11.238518 7.822342 12.231329 89 H 3.185124 7.529619 2.260373 90 H 4.495703 8.757602 2.315969 91 H 2.845387 9.181852 2.867425 92 H 6.596414 3.328513 5.725133 93 H 7.719065 2.448939 4.641149 94 H 5.998002 2.668286 4.162231 95 H 1.927441 7.578810 9.649934 96 H 2.751612 7.984249 8.101978 97 H 2.110048 9.298756 9.140526 98 H 7.874182 3.351352 11.128497 99 H 6.196511 3.726135 11.642176 100 H 7.458941 5.003307 11.676695 101 H 2.940679 14.133845 10.734537 102 H 2.039785 14.279835 9.188828 103 H 3.776401 14.727418 9.251545 104 H 2.218948 10.618185 4.632004 105 H 2.093836 11.527421 3.078814 106 H 1.247468 12.124717 4.541594 107 H 7.579272 12.021431 0.898652 108 H 9.095767 11.200242 1.407200 109 H 8.388291 12.474833 2.442925 110 H 8.367946 9.691978 12.617371 111 H 7.059980 9.173969 11.508463 112 H 6.653333 10.055899 13.026487 113 H 6.756629 14.561764 11.726404 114 H 5.196619 15.171060 11.106238 115 H 6.420831 16.322963 11.727798 116 H 11.906192 17.297406 8.426548 117 H 13.342049 17.152693 9.499074 118 H 11.920877 18.119663 10.029694 119 H 11.241625 17.104992 2.310183 120 H 11.794102 15.394294 2.399473 121 H 12.866060 16.719323 2.955284 122 H 4.602402 15.696197 4.653700 123 H 5.574913 17.090842 4.072384 124 H 5.935616 16.336314 5.666823 125 H 13.084547 11.080605 0.993609 126 H 11.600122 10.190750 1.471703 127 H 13.031530 10.160090 2.537706 128 H 15.307938 16.213132 3.235715 129 H 16.131814 16.628029 4.777342 130 H 14.348822 16.454677 4.739408 131 H 17.679914 14.729245 9.331317 132 H 17.192988 13.001883 9.336691 133 H 17.084245 13.974569 10.850900 134 H 10.583537 11.470308 12.686767 135 H 10.709219 12.815232 11.513834 136 H 11.730231 12.820222 12.995900 137 H 16.862044 11.492650 11.173918 138 H 17.202277 9.835985 11.782644 139 H 15.513044 10.442966 11.698552 140 H 15.468692 4.660878 8.434084 141 H 14.470574 3.509404 9.380008 142 H 16.013809 4.128890 10.061896 143 H 14.110829 4.371690 2.838493 144 H 15.586659 5.249967 2.319285 145 H 13.985172 6.064711 2.276166 146 H 17.656131 11.897072 4.601334 147 H 18.355949 10.342479 4.032054 148 H 17.582221 10.445957 5.652858 149 H 9.467117 6.760134 0.974678 150 H 9.525149 8.526242 1.298285 151 H 8.696220 7.437070 2.453416 152 H 12.636568 2.226897 3.204753 153 H 12.608730 1.375600 4.784209 154 H 13.396692 2.983638 4.655549 155 H 9.956910 1.808685 10.814948 156 H 10.304725 0.979264 9.262860 157 H 9.020691 2.229627 9.334798 158 H 12.066172 7.959942 11.526504 159 H 11.540813 7.147900 13.043558 160 H 10.949597 8.798520 12.643038 ---------------------------------------------------------------------- Energy is -20.838680771 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.179 4.544 Dihedral: 7 39 9 40 -5.434 -5.496 Dihedral: 40 9 31 10 5.850 5.258 Dihedral: 10 31 23 28 -5.066 -5.341 Dihedral: 28 23 12 14 5.578 4.829 Dihedral: 14 12 6 13 -5.209 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 299 -18979.0210908 -0.0001134 0.001292 0.054348 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623403Ha -20.4409930Ha 1.46E-02 279.1m 1 Ef -18978.617384Ha -20.4349741Ha 1.14E-02 279.1m 2 Ef -18978.625085Ha -20.4426747Ha 2.51E-03 279.2m 3 Ef -18978.624381Ha -20.4419713Ha 1.26E-03 279.2m 4 Ef -18978.624264Ha -20.4418541Ha 8.50E-04 279.3m 5 Ef -18978.624220Ha -20.4418097Ha 5.54E-04 279.3m 6 Ef -18978.624217Ha -20.4418071Ha 9.12E-05 279.4m 7 Ef -18978.624237Ha -20.4418274Ha 3.84E-05 279.4m 8 Ef -18978.624242Ha -20.4418315Ha 1.86E-05 279.5m 9 Ef -18978.624243Ha -20.4418330Ha 1.06E-05 279.5m 10 Ef -18978.624244Ha -20.4418339Ha 6.02E-06 279.5m 11 Ef -18978.624245Ha -20.4418349Ha 2.53E-06 279.6m 12 Ef -18978.624245Ha -20.4418354Ha 1.05E-06 279.6m 13 Ef -18978.624246Ha -20.4418356Ha 6.22E-07 279.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16958Ha -4.615eV Energy of Lowest Unoccupied Molecular Orbital: -0.11547Ha -3.142eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.672377 21.037866 17.694044 -0.000044 0.000221 0.000361 df S 14.244631 21.880351 21.517921 -0.000201 -0.000343 0.000479 df Au 15.864063 18.712054 8.768365 0.000158 0.000075 -0.000116 df S 13.561998 19.561187 4.879102 -0.000251 0.000000 -0.000235 df Au 18.061490 24.276458 13.287431 0.000273 0.000152 0.000605 df Au 21.875799 26.622977 16.143258 -0.000525 0.001677 0.000176 df Au 13.714536 25.271707 10.369276 -0.000090 0.001810 -0.001111 df Au 14.657664 15.449960 13.191811 0.000282 -0.000392 0.000017 df Au 10.698127 17.646046 15.985040 -0.001769 -0.001208 0.000528 df Au 16.051385 11.191501 10.364925 -0.001723 -0.000610 0.000229 df Au 23.365085 22.521157 13.335851 0.000369 0.000018 -0.000174 df Au 27.334562 20.223421 15.841632 -0.001767 0.000853 0.000451 df Au 22.033417 26.894875 10.781898 0.000652 -0.000794 0.000009 df Au 27.052843 20.263478 10.486513 0.001042 -0.000714 0.000390 df Au 13.573959 20.924499 13.195133 0.000380 -0.000585 0.000119 df S 7.805540 15.938908 19.045993 0.000083 0.000180 -0.000287 df S 30.169083 19.659123 7.207052 0.000688 0.000470 0.000026 df Au 24.020084 16.898866 13.285721 -0.000156 -0.000543 0.000413 df Au 21.830987 19.599516 17.705407 -0.000194 -0.000597 0.000098 df S 23.798009 21.256572 21.517542 0.000237 -0.000346 -0.000336 df Au 20.344726 21.654413 8.858283 0.000310 -0.000119 0.000012 df S 22.301388 23.205905 5.000236 0.000353 -0.000369 0.000283 df Au 24.124642 12.387740 16.093820 0.001933 -0.000550 0.000422 df S 21.033982 30.826738 8.662124 0.000296 -0.000212 -0.000309 df S 21.882774 29.758146 19.445699 0.000612 0.000039 -0.000355 df Au 19.849223 13.217251 13.250140 0.000248 0.000018 -0.000542 df S 26.873801 10.819611 19.370402 0.000270 0.000444 0.000171 df Au 24.306858 12.191591 10.722763 -0.002000 -0.000478 0.000011 df S 28.212347 11.124179 8.587423 0.000290 -0.000045 -0.000337 df S 31.013004 18.531291 17.955848 -0.000133 -0.000208 -0.000228 df Au 15.865420 10.908917 15.744055 0.001403 0.001770 0.000328 df S 12.521072 8.533201 17.783347 -0.000321 -0.000498 0.000443 df S 13.844248 8.788770 7.181029 -0.000282 0.000193 0.000177 df S 12.664272 28.305205 7.135379 -0.000653 -0.000492 -0.000371 df Au 17.997694 15.841733 17.680122 -0.000357 -0.000441 0.000471 df S 18.446571 13.429197 21.575196 -0.000160 0.000178 0.000522 df Au 20.638041 16.297283 8.791497 -0.000422 0.000090 -0.000489 df S 21.061524 13.851355 4.918968 -0.000007 0.000118 -0.000454 df Au 13.465220 25.478189 15.754037 -0.000043 -0.001718 0.000239 df Au 10.466274 17.584832 10.617443 0.000898 0.001143 -0.000421 df S 7.483182 14.789521 8.557402 0.000570 -0.000282 0.000287 df S 13.136804 29.474867 17.950658 -0.000758 0.000004 0.000257 df Au 10.115785 12.231143 18.278113 -0.000260 0.000440 -0.000206 df Au 10.668782 11.772209 7.964470 0.000088 -0.000243 -0.000427 df Au 17.516509 29.645534 18.645696 0.000571 0.000020 0.000750 df Au 16.838374 29.566846 7.986248 -0.000057 -0.000177 -0.000013 df Au 28.976726 14.639845 18.533933 0.000057 0.000443 0.000130 df Au 29.268939 15.392001 8.026458 0.000036 -0.000363 -0.000350 df Au 20.772524 9.970032 7.071904 0.000013 0.000520 -0.000082 df S 20.694144 5.878930 8.840853 0.000308 0.000280 -0.000599 df Au 20.925715 6.403909 13.237474 0.000327 -0.000464 0.000041 df Au 19.929048 9.831247 19.414591 -0.000008 -0.000287 -0.000396 df S 21.314324 5.995558 17.632223 -0.000255 0.000462 0.000318 df Au 25.775600 24.976536 7.125967 0.000078 -0.000312 -0.000509 df S 29.320889 27.026029 8.881743 -0.000349 0.000144 0.000192 df Au 28.735225 26.926727 13.276673 -0.000170 -0.000188 0.000391 df Au 26.199953 24.332735 19.384657 -0.000208 0.000173 0.000041 df S 28.872677 27.455506 17.671336 -0.000322 -0.000023 -0.000231 df Au 10.312918 21.757480 6.973780 -0.000088 -0.000156 -0.000239 df S 6.795074 23.892807 8.678303 -0.000144 -0.000016 0.000187 df Au 7.065225 23.402059 13.071157 0.000283 -0.000084 -0.000151 df Au 10.429318 22.452018 19.293382 -0.000063 0.000354 -0.000086 df S 6.449155 23.254492 17.456927 0.000063 0.000233 -0.000027 df Au 18.914174 18.864824 13.241544 -0.000103 0.000353 -0.000204 df C 6.804573 15.841248 5.308891 -0.000222 -0.000013 -0.000599 df C 12.951947 5.894014 8.885001 0.000104 0.000157 -0.000192 df C 4.854578 15.693016 17.228711 0.000619 0.000442 0.000207 df C 13.397348 7.802950 21.065791 -0.000366 0.000453 -0.001134 df C 5.698972 26.555720 18.218294 -0.000150 0.000256 0.000102 df C 4.048481 21.928021 7.878352 0.000192 -0.000048 -0.000173 df C 15.426343 22.038839 3.325739 0.000416 0.000371 -0.000310 df C 13.940508 18.797396 23.067838 -0.000043 0.000996 -0.000550 df C 11.857520 29.056938 21.152581 0.000008 0.000049 -0.000972 df C 23.146838 32.575117 17.849264 -0.000123 -0.001268 0.000397 df C 22.333960 30.939598 5.437635 0.000216 0.000246 -0.000272 df C 10.573940 30.526562 8.810581 -0.000142 0.000186 0.000044 df C 23.546415 20.349780 3.481490 -0.000145 0.000018 0.000381 df C 28.891834 30.398310 8.176112 0.000128 -0.000902 -0.000118 df C 32.104234 26.431078 18.435598 0.000206 0.000185 0.000270 df C 21.282225 23.054109 23.088698 0.000107 -0.000004 0.000102 df C 31.161868 19.756740 21.209323 0.000352 0.000097 0.000108 df C 28.621286 8.257776 17.793843 0.000013 -0.000373 0.000095 df C 27.609781 10.119049 5.314330 0.000309 0.000533 0.000959 df C 33.176594 20.422546 8.764267 -0.000527 0.000073 -0.000204 df C 18.007702 14.225781 3.322852 0.000070 0.000235 0.000187 df C 23.774121 4.456844 8.113725 -0.000259 0.000053 0.000147 df C 18.882388 3.632823 18.375819 0.000068 -0.000308 0.000182 df C 21.246405 14.781749 23.109038 -0.000764 -0.000465 -0.000679 df H 6.005601 14.229896 4.276139 -0.000051 -0.000040 -0.000203 df H 8.516265 16.517991 4.364789 -0.000017 0.000036 0.000173 df H 5.408799 17.368905 5.410965 -0.000385 0.000167 0.000155 df H 12.477077 6.293212 10.859368 0.000517 -0.000167 -0.000205 df H 14.588336 4.624209 8.804339 -0.000431 0.000198 -0.000061 df H 11.331508 5.034798 7.916132 -0.000211 -0.000169 -0.000052 df H 3.634268 14.317107 18.188935 0.000281 -0.000423 0.000539 df H 5.206744 15.101364 15.275410 -0.000169 0.000124 -0.000279 df H 3.980020 17.572945 17.244007 0.000146 0.000293 -0.000137 df H 14.899493 6.371965 21.039972 0.000573 -0.000892 0.000052 df H 11.709951 7.032163 21.997448 -0.000573 -0.000280 0.000126 df H 14.062539 9.485843 22.075146 0.000187 0.001023 0.000817 df H 5.565635 26.714351 20.281287 0.000332 -0.000144 -0.000015 df H 3.864649 26.997731 17.357249 -0.000008 -0.000040 -0.000167 df H 7.148993 27.835499 17.482212 -0.000016 -0.000234 -0.000068 df H 4.202237 20.052297 8.742022 -0.000160 -0.000123 0.000384 df H 3.954498 21.777183 5.813023 0.000258 -0.000082 0.000067 df H 2.353456 22.890058 8.585036 0.000058 -0.000171 -0.000217 df H 14.328471 22.736971 1.712808 -0.000046 -0.000615 0.000195 df H 17.193095 21.177786 2.670151 -0.000237 -0.000214 0.000251 df H 15.859904 23.582648 4.633371 -0.000193 -0.000265 0.000504 df H 15.805119 18.301290 23.834687 0.001228 0.000066 0.000231 df H 13.329806 17.325565 21.743178 -0.000268 -0.000921 -0.000706 df H 12.566419 18.991356 24.612832 -0.000630 0.000218 0.000808 df H 12.807431 27.526781 22.172071 0.000123 0.000069 0.000612 df H 9.835328 28.636901 20.995240 -0.000405 -0.000135 0.000105 df H 12.125919 30.851720 22.158055 0.000037 0.000129 0.000012 df H 22.497029 32.679413 15.884852 -0.000376 -0.000307 -0.000690 df H 25.216759 32.419730 17.907487 0.000890 0.000236 0.000303 df H 22.533484 34.254772 18.904613 -0.000070 0.000913 0.000582 df H 21.235295 32.337782 4.367423 -0.000241 0.000518 -0.000092 df H 22.241797 29.088345 4.516077 0.000078 -0.000479 0.000128 df H 24.305237 31.561828 5.570666 0.000095 0.000394 0.000237 df H 8.692080 29.663490 8.837258 0.000804 0.000360 -0.000023 df H 10.524576 32.304849 7.745946 -0.000444 -0.000022 0.000014 df H 11.219299 30.860739 10.747397 -0.000375 -0.000248 -0.000247 df H 24.727143 20.929219 1.878852 -0.000321 -0.000293 -0.000282 df H 21.930642 19.243398 2.803881 0.000022 0.000150 0.000157 df H 24.643817 19.202997 4.807670 -0.000147 0.000181 0.000201 df H 28.922465 30.642961 6.116169 -0.000567 0.000396 -0.000318 df H 30.473805 31.431676 9.033920 0.000084 0.000408 0.000392 df H 27.104417 31.092998 8.956876 -0.000138 0.000350 -0.000145 df H 33.417744 27.811958 17.616996 0.000225 0.000030 -0.000384 df H 32.483619 24.551737 17.652354 -0.000007 -0.000158 -0.000164 df H 32.293997 26.408614 20.501132 -0.000179 -0.000369 0.000225 df H 19.992603 21.687646 23.964195 0.000260 -0.000020 -0.000006 df H 20.232708 24.223497 21.742473 -0.000069 -0.000093 -0.000153 df H 22.158354 24.241669 24.544220 0.000136 -0.000115 -0.000031 df H 31.828413 21.717210 21.129692 -0.000085 0.000577 -0.000114 df H 32.511866 18.586024 22.263275 -0.000104 -0.000381 0.000182 df H 29.303102 19.698427 22.115905 -0.000412 -0.000054 -0.000346 df H 29.222016 8.805292 15.891768 -0.000066 -0.000378 0.000617 df H 27.344022 6.627064 17.685136 0.000241 -0.000257 -0.000358 df H 30.270635 7.789607 18.959880 -0.000214 -0.000249 -0.000110 df H 26.640313 8.287413 5.352375 -0.000288 -0.000279 -0.000361 df H 29.456355 9.914113 4.386146 0.000764 -0.000227 -0.000143 df H 26.443939 11.492135 4.293205 -0.000119 0.000321 -0.000667 df H 33.371858 22.486554 8.726908 0.000257 -0.000245 0.000105 df H 34.698788 19.545118 7.665215 -0.000411 0.000240 -0.000209 df H 33.220450 19.748045 10.719396 0.000264 0.000274 -0.000432 df H 17.870972 12.770542 1.852916 0.000276 -0.000064 0.000063 df H 17.990950 16.108554 2.456317 0.000462 0.000141 -0.000036 df H 16.425255 14.059852 4.647399 -0.000308 0.000180 0.000283 df H 23.889445 4.203881 6.058518 -0.000039 -0.000142 0.000006 df H 23.845943 2.607213 9.049386 -0.000009 -0.000073 0.000256 df H 25.326822 5.647671 8.790525 0.000024 0.000256 0.000094 df H 18.801976 3.409826 20.435249 -0.000317 -0.000086 -0.000278 df H 19.462168 1.846504 17.498369 -0.000028 0.000384 -0.000165 df H 17.038189 4.210751 17.638451 0.000443 -0.000227 0.000283 df H 22.810506 15.040883 21.776206 0.000715 0.000512 -0.000232 df H 21.818182 13.512907 24.648110 0.000049 -0.000259 0.000576 df H 20.701809 16.628955 23.882274 -0.000049 0.000808 0.000092 df binding energy -20.8387789Ha -567.05227eV -13076.792kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.8708618Ha Electrostatic = 1.7868677Ha Exchange-correlation = 7.3362362Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3969433Ha ===================== Total DFT-D energy = -18979.0211890Ha Total Energy Binding E Time Iter Ef -18979.021189Ha -20.8387789Ha 279.9m 15 Df binding energy extrapolated to T=0K -20.8387789 Ha -567.05227 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 300 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.822642 11.132759 9.363285 2 S 7.537934 11.578583 11.386793 3 Au 8.394901 9.901993 4.640019 4 S 7.176700 10.351334 2.581910 5 Au 9.557729 12.846548 7.031406 6 Au 11.576174 14.088273 8.542644 7 Au 7.257420 13.373212 5.487185 8 Au 7.756502 8.175767 6.980806 9 Au 5.661205 9.337886 8.458919 10 Au 8.494027 5.922287 5.484882 11 Au 12.364270 11.917683 7.057028 12 Au 14.464827 10.701773 8.383031 13 Au 11.659582 14.232155 5.705535 14 Au 14.315748 10.722971 5.549224 15 Au 7.183030 11.072768 6.982564 16 S 4.130514 8.434507 10.078705 17 S 15.964791 10.403160 3.813808 18 Au 12.710881 8.942495 7.030501 19 Au 11.552461 10.371617 9.369298 20 S 12.593364 11.248493 11.386593 21 Au 10.765966 11.459022 4.687602 22 S 11.801387 12.280036 2.646011 23 Au 12.766211 6.555310 8.516483 24 S 11.130704 16.312807 4.583799 25 S 11.579865 15.747333 10.290221 26 Au 10.503757 6.994268 7.011672 27 S 14.221003 5.725492 10.250375 28 Au 12.862635 6.451512 5.674242 29 S 14.929331 5.886662 4.544269 30 S 16.411375 9.806337 9.501825 31 Au 8.395619 5.772750 8.331395 32 S 6.625866 4.515576 9.410542 33 S 7.326060 4.650817 3.800037 34 S 6.701644 14.978470 3.775880 35 Au 9.523969 8.383084 9.355917 36 S 9.761505 7.106425 11.417102 37 Au 10.921181 8.624151 4.652260 38 S 11.145278 7.329821 2.603006 39 Au 7.125487 13.482477 8.336677 40 Au 5.538513 9.305493 5.618509 41 S 3.959929 7.826277 4.528382 42 S 6.951697 15.597428 9.499079 43 Au 5.353043 6.472442 9.672361 44 Au 5.645676 6.229585 4.214616 45 Au 9.269337 15.687741 9.866877 46 Au 8.910484 15.646101 4.226141 47 Au 15.333823 7.747073 9.807735 48 Au 15.488455 8.145096 4.247418 49 Au 10.992346 5.275914 3.742290 50 S 10.950869 3.110996 4.678378 51 Au 11.073412 3.388803 7.004969 52 Au 10.545998 5.202472 10.273759 53 S 11.279055 3.172713 9.330570 54 Au 13.639860 13.217014 3.770899 55 S 15.515946 14.301559 4.700016 56 Au 15.206026 14.249010 7.025713 57 Au 13.864418 12.876329 10.257919 58 S 15.278763 14.528828 9.351269 59 Au 5.457361 11.513562 3.690366 60 S 3.595799 12.643529 4.592360 61 Au 3.738756 12.383836 6.916958 62 Au 5.518957 11.881096 10.209618 63 S 3.412746 12.305747 9.237808 64 Au 10.008950 9.982835 7.007123 65 C 3.600825 8.382828 2.809344 66 C 6.853875 3.118978 4.701740 67 C 2.568932 8.304386 9.117041 68 C 7.089571 4.129143 11.147537 69 C 3.015766 14.052682 9.640706 70 C 2.142364 11.603809 4.169044 71 C 8.163269 11.662451 1.759905 72 C 7.376999 9.947154 12.206974 73 C 6.274730 15.376269 11.193464 74 C 12.248779 17.238009 9.445424 75 C 11.818623 16.372530 2.877472 76 C 5.595488 16.153961 4.662359 77 C 12.460226 10.768640 1.842325 78 C 15.288900 16.086093 4.326612 79 C 16.988829 13.986724 9.755699 80 C 11.262069 12.199709 12.218013 81 C 16.490150 10.454817 11.223491 82 C 15.145732 4.369827 9.416096 83 C 14.610467 5.354770 2.812222 84 C 17.556297 10.807146 4.637850 85 C 9.529265 7.527959 1.758377 86 C 12.580723 2.358460 4.293598 87 C 9.992130 1.922407 9.724065 88 C 11.243113 7.822165 12.228776 89 H 3.178027 7.530137 2.262835 90 H 4.506614 8.740945 2.309747 91 H 2.862213 9.191229 2.863359 92 H 6.602585 3.330224 5.746530 93 H 7.719815 2.447026 4.659055 94 H 5.996376 2.664301 4.189037 95 H 1.923172 7.576287 9.625170 96 H 2.755290 7.991298 8.083399 97 H 2.106136 9.299202 9.125135 98 H 7.884472 3.371899 11.133874 99 H 6.196639 3.721261 11.640548 100 H 7.441575 5.019692 11.681664 101 H 2.945207 14.136626 10.732395 102 H 2.045084 14.286584 9.185060 103 H 3.783084 14.729912 9.251188 104 H 2.223728 10.611219 4.626079 105 H 2.092630 11.523989 3.076119 106 H 1.245395 12.112897 4.543005 107 H 7.582300 12.031887 0.906379 108 H 9.098194 11.206802 1.412983 109 H 8.392700 12.479400 2.451874 110 H 8.363709 9.684626 12.612773 111 H 7.053829 9.168294 11.505994 112 H 6.649863 10.049793 13.024550 113 H 6.777401 14.566545 11.732955 114 H 5.204631 15.153995 11.110202 115 H 6.416760 16.326027 11.725538 116 H 11.904915 17.293200 8.405902 117 H 13.344134 17.155782 9.476234 118 H 11.924206 18.126845 10.003891 119 H 11.237234 17.112417 2.311141 120 H 11.769852 15.392889 2.389805 121 H 12.861777 16.701800 2.947870 122 H 4.599651 15.697243 4.676475 123 H 5.569366 17.094990 4.098978 124 H 5.936997 16.330800 5.687278 125 H 13.085041 11.075266 0.994246 126 H 11.605196 10.183168 1.483750 127 H 13.040946 10.161788 2.544110 128 H 15.305110 16.215556 3.236537 129 H 16.126043 16.632927 4.780545 130 H 14.343040 16.453706 4.739775 131 H 17.683909 14.717454 9.322513 132 H 17.189591 12.992220 9.341224 133 H 17.089247 13.974837 10.848732 134 H 10.579630 11.476608 12.681306 135 H 10.706688 12.818522 11.505621 136 H 11.725696 12.828139 12.988242 137 H 16.842871 11.492253 11.181351 138 H 17.204538 9.835300 11.781218 139 H 15.506534 10.423959 11.703233 140 H 15.463625 4.659560 8.409561 141 H 14.469833 3.506891 9.358571 142 H 16.018530 4.122082 10.033136 143 H 14.097447 4.385510 2.832355 144 H 15.587632 5.246322 2.321048 145 H 13.993530 6.081376 2.271866 146 H 17.659627 11.899372 4.618081 147 H 18.361808 10.342831 4.056257 148 H 17.579505 10.450216 5.672460 149 H 9.456911 6.757880 0.980521 150 H 9.520401 8.524279 1.299827 151 H 8.691871 7.440153 2.459298 152 H 12.641750 2.224598 3.206030 153 H 12.618729 1.379678 4.788729 154 H 13.402377 2.988619 4.651746 155 H 9.949577 1.804402 10.813868 156 H 10.298936 0.977128 9.259738 157 H 9.016221 2.228233 9.333867 158 H 12.070800 7.959293 11.523472 159 H 11.545685 7.150723 13.043218 160 H 10.954926 8.799664 12.637955 ---------------------------------------------------------------------- Energy is -20.838778936 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.180 4.544 Dihedral: 7 39 9 40 -5.343 -5.496 Dihedral: 40 9 31 10 5.759 5.258 Dihedral: 10 31 23 28 -5.010 -5.341 Dihedral: 28 23 12 14 5.539 4.829 Dihedral: 14 12 6 13 -5.177 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 300 -18979.0211890 -0.0000982 0.001696 0.020760 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623988Ha -20.4415782Ha 1.46E-02 280.0m 1 Ef -18978.617357Ha -20.4349467Ha 1.14E-02 280.1m 2 Ef -18978.625030Ha -20.4426197Ha 2.50E-03 280.1m 3 Ef -18978.624324Ha -20.4419143Ha 1.22E-03 280.2m 4 Ef -18978.624214Ha -20.4418041Ha 8.20E-04 280.2m 5 Ef -18978.624177Ha -20.4417674Ha 5.61E-04 280.3m 6 Ef -18978.624177Ha -20.4417671Ha 9.09E-05 280.3m 7 Ef -18978.624198Ha -20.4417876Ha 3.83E-05 280.4m 8 Ef -18978.624202Ha -20.4417916Ha 1.84E-05 280.4m 9 Ef -18978.624203Ha -20.4417930Ha 1.05E-05 280.4m 10 Ef -18978.624204Ha -20.4417940Ha 6.05E-06 280.5m 11 Ef -18978.624205Ha -20.4417949Ha 2.50E-06 280.5m 12 Ef -18978.624206Ha -20.4417955Ha 1.06E-06 280.6m 13 Ef -18978.624206Ha -20.4417956Ha 6.29E-07 280.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16958Ha -4.614eV Energy of Lowest Unoccupied Molecular Orbital: -0.11545Ha -3.142eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.674205 21.034128 17.694140 -0.000048 0.000190 0.000343 df S 14.242968 21.876036 21.516714 -0.000162 -0.000299 0.000543 df Au 15.868196 18.710630 8.767521 0.000196 0.000081 -0.000206 df S 13.560576 19.564200 4.882950 -0.000365 0.000051 -0.000217 df Au 18.059365 24.277777 13.287879 0.000129 0.000224 0.000613 df Au 21.879016 26.622045 16.140739 -0.000399 0.001349 -0.000179 df Au 13.713820 25.270450 10.370028 -0.000001 0.001657 -0.000916 df Au 14.655886 15.451021 13.192192 0.000089 -0.000213 -0.000054 df Au 10.695460 17.647771 15.980912 -0.001688 -0.001173 0.000392 df Au 16.054545 11.189415 10.369563 -0.001664 -0.000635 0.000232 df Au 23.363367 22.522858 13.338251 0.000230 0.000285 0.000060 df Au 27.332201 20.227991 15.845345 -0.001961 0.000983 0.000420 df Au 22.034000 26.893480 10.780553 0.000730 -0.000958 0.000194 df Au 27.054207 20.267584 10.488021 0.001271 -0.000788 0.000118 df Au 13.576902 20.923271 13.193159 0.000382 -0.000599 0.000023 df S 7.796641 15.940182 19.037314 0.000035 0.000209 -0.000266 df S 30.172640 19.659526 7.216884 0.000273 0.000336 0.000052 df Au 24.024554 16.899684 13.284782 -0.000072 -0.000595 0.000455 df Au 21.836414 19.598216 17.706108 0.000015 -0.000517 0.000143 df S 23.796633 21.261552 21.518107 -0.000140 0.000025 -0.000137 df Au 20.345456 21.655583 8.858270 0.000251 -0.000049 -0.000039 df S 22.304319 23.205841 5.000345 0.000096 -0.000582 0.000128 df Au 24.122156 12.388996 16.088890 0.001820 -0.000423 0.000299 df S 21.031732 30.825718 8.657573 0.000069 -0.000173 -0.000188 df S 21.881202 29.766647 19.438784 0.000792 0.000468 -0.000221 df Au 19.847744 13.220006 13.249955 0.000238 -0.000000 -0.000526 df S 26.875581 10.815009 19.358404 0.000325 -0.000021 0.000053 df Au 24.302851 12.192527 10.718772 -0.002043 -0.000492 -0.000000 df S 28.208036 11.123814 8.583436 0.000301 -0.000075 -0.000354 df S 31.012750 18.534157 17.960949 0.000149 -0.000183 -0.000026 df Au 15.867029 10.907706 15.747456 0.001494 0.001650 0.000367 df S 12.520032 8.535052 17.787783 -0.000292 -0.000610 0.000394 df S 13.841955 8.784673 7.195355 -0.000203 0.000148 0.000271 df S 12.658093 28.312380 7.143327 -0.000846 -0.000183 -0.000325 df Au 17.999826 15.839389 17.679293 -0.000386 -0.000514 0.000363 df S 18.451999 13.429184 21.575986 -0.000129 0.000044 0.000401 df Au 20.641876 16.296266 8.790611 -0.000357 -0.000054 -0.000620 df S 21.056270 13.848526 4.919778 -0.000256 0.000222 -0.000343 df Au 13.462765 25.476036 15.753591 -0.000068 -0.001752 0.000153 df Au 10.469873 17.585428 10.614655 0.001096 0.001212 -0.000248 df S 7.481259 14.792764 8.553944 0.000317 -0.000234 0.000015 df S 13.135710 29.473530 17.950586 -0.000341 0.000177 -0.000046 df Au 10.110032 12.232368 18.274868 -0.000324 0.000470 -0.000227 df Au 10.665662 11.769675 7.973772 0.000121 -0.000269 -0.000371 df Au 17.514577 29.650336 18.634253 0.000252 0.000053 0.000550 df Au 16.834632 29.570851 7.990179 0.000108 -0.000111 0.000025 df Au 28.977937 14.638473 18.528058 0.000068 0.000387 0.000080 df Au 29.267947 15.392951 8.033702 -0.000019 -0.000264 -0.000260 df Au 20.771435 9.965851 7.072123 0.000015 0.000468 -0.000053 df S 20.701637 5.874745 8.841043 0.000019 0.000492 -0.000488 df Au 20.927668 6.396228 13.238246 0.000300 -0.000520 -0.000092 df Au 19.928994 9.831015 19.417192 -0.000086 0.000057 -0.000232 df S 21.306961 5.990530 17.635565 -0.000339 0.000374 0.000474 df Au 25.780809 24.978249 7.125819 0.000326 -0.000267 -0.000483 df S 29.324071 27.030062 8.882734 -0.000332 0.000263 0.000345 df Au 28.739541 26.925393 13.276307 -0.000153 -0.000262 0.000126 df Au 26.199490 24.337079 19.386812 -0.000312 0.000160 0.000063 df S 28.879231 27.453208 17.673092 -0.000094 -0.000096 -0.000011 df Au 10.311870 21.762168 6.973405 0.000059 -0.000150 -0.000356 df S 6.789405 23.893027 8.675906 -0.000071 0.000102 0.000055 df Au 7.062497 23.402751 13.070427 0.000279 -0.000143 0.000133 df Au 10.427789 22.448540 19.292505 -0.000067 0.000230 -0.000040 df S 6.449321 23.258653 17.455248 0.000074 0.000346 -0.000155 df Au 18.916918 18.863972 13.243028 -0.000125 0.000297 -0.000058 df C 6.812292 15.840369 5.304267 -0.000316 -0.000091 -0.000240 df C 12.953080 5.891855 8.903243 0.000120 0.000141 -0.000222 df C 4.849674 15.692639 17.214056 0.000523 0.000468 0.000302 df C 13.396459 7.812165 21.071946 0.000017 0.000259 -0.000754 df C 5.705190 26.560780 18.216565 0.000106 0.000036 0.000208 df C 4.046946 21.920204 7.876570 0.000103 -0.000177 -0.000420 df C 15.426538 22.040680 3.332319 0.000254 -0.000120 0.000047 df C 13.935994 18.793327 23.065207 -0.000043 0.001028 -0.000422 df C 11.866843 29.051599 21.159498 -0.000123 0.000059 -0.000704 df C 23.146771 32.576014 17.834696 -0.000124 -0.001330 0.000563 df C 22.323795 30.937360 5.428847 0.000269 0.000383 -0.000332 df C 10.571943 30.528835 8.826067 -0.000100 -0.000142 -0.000164 df C 23.553621 20.351059 3.484217 -0.000110 0.000002 0.000275 df C 28.887734 30.401256 8.177449 -0.000039 -0.001022 -0.000224 df C 32.107948 26.422337 18.434291 0.000026 0.000135 0.000360 df C 21.280248 23.055667 23.082573 0.000546 -0.000604 -0.000257 df C 31.155540 19.752498 21.216791 0.000421 0.000239 0.000153 df C 28.621899 8.259087 17.777582 -0.000090 0.000171 0.000682 df C 27.604994 10.126010 5.308094 0.000559 0.000219 0.000744 df C 33.178415 20.425748 8.780383 -0.000419 0.000327 -0.000177 df C 18.003829 14.224173 3.325617 0.000592 0.000241 0.000315 df C 23.786754 4.457676 8.113440 0.000444 -0.000398 0.000101 df C 18.872745 3.628822 18.374335 0.000152 -0.000445 -0.000006 df C 21.252632 14.781813 23.108531 -0.000532 -0.000485 -0.000306 df H 6.005788 14.232230 4.273052 0.000044 0.000129 -0.000199 df H 8.526967 16.506085 4.357225 -0.000060 0.000048 0.000032 df H 5.424782 17.375263 5.400327 -0.000287 0.000030 0.000142 df H 12.475468 6.292311 10.876750 0.000394 -0.000168 -0.000213 df H 14.589907 4.622616 8.822810 -0.000451 0.000164 -0.000151 df H 11.334095 5.031056 7.934755 -0.000020 -0.000049 0.000064 df H 3.628556 14.314663 18.169229 0.000326 -0.000265 0.000445 df H 5.207777 15.103798 15.261152 -0.000128 0.000140 -0.000228 df H 3.971519 17.570412 17.229211 0.000124 0.000108 -0.000136 df H 14.900325 6.387038 21.050151 -0.000129 -0.000267 0.000166 df H 11.713347 7.039084 22.005806 -0.000035 -0.000095 0.000001 df H 14.056618 9.496297 22.078398 -0.000040 0.000385 0.000544 df H 5.569829 26.719195 20.279838 0.000352 -0.000131 0.000117 df H 3.871827 27.006543 17.352592 -0.000352 0.000015 -0.000380 df H 7.158403 27.838936 17.482791 0.000061 -0.000137 -0.000102 df H 4.211403 20.042345 8.733548 -0.000177 -0.000107 0.000377 df H 3.949248 21.775906 5.811295 0.000319 -0.000101 0.000163 df H 2.349982 22.872532 8.592706 -0.000039 -0.000127 -0.000101 df H 14.327997 22.743891 1.720857 -0.000222 -0.000428 0.000018 df H 17.192884 21.179796 2.673833 -0.000060 -0.000201 0.000236 df H 15.864698 23.584628 4.639392 -0.000061 -0.000031 0.000497 df H 15.798891 18.293680 23.830524 0.000813 0.000112 0.000072 df H 13.323002 17.321444 21.742764 -0.000207 -0.000832 -0.000421 df H 12.563883 18.986736 24.610480 -0.000355 0.000078 0.000510 df H 12.827140 27.525583 22.177266 0.000379 -0.000069 0.000835 df H 9.844345 28.626471 21.009318 -0.000696 -0.000073 0.000113 df H 12.133499 30.848221 22.161790 0.000017 0.000086 -0.000034 df H 22.494306 32.677405 15.871313 -0.000362 -0.000310 -0.000578 df H 25.216150 32.418492 17.889570 0.000719 0.000234 0.000269 df H 22.537020 34.258198 18.886582 -0.000040 0.000662 0.000463 df H 21.227211 32.338457 4.360776 -0.000179 0.000372 -0.000178 df H 22.224235 29.088274 4.504653 0.000180 -0.000221 0.000086 df H 24.297639 31.550972 5.555361 -0.000088 0.000234 0.000140 df H 8.688796 29.668161 8.856168 0.000707 0.000387 -0.000002 df H 10.522272 32.308961 7.764265 -0.000362 -0.000024 -0.000012 df H 11.222855 30.861137 10.761636 -0.000278 -0.000197 -0.000192 df H 24.736220 20.929320 1.883110 -0.000386 -0.000384 -0.000174 df H 21.939283 19.244742 2.805793 0.000237 0.000371 0.000307 df H 24.648801 19.205080 4.812263 -0.000244 0.000262 0.000107 df H 28.919347 30.644980 6.116969 -0.000487 0.000350 -0.000490 df H 30.468963 31.436948 9.035654 0.000317 0.000459 0.000494 df H 27.098643 31.091746 8.959398 -0.000294 0.000346 0.000015 df H 33.423399 27.797356 17.609077 0.000202 0.000034 -0.000350 df H 32.481321 24.539816 17.656826 -0.000050 -0.000061 -0.000085 df H 32.304021 26.406476 20.498709 -0.000125 -0.000367 -0.000012 df H 19.988543 21.691486 23.958758 0.000201 0.000013 -0.000004 df H 20.231123 24.225419 21.736004 -0.000083 -0.000008 -0.000110 df H 22.154210 24.246521 24.537200 0.000212 -0.000013 -0.000063 df H 31.813913 21.715327 21.143531 -0.000142 0.000353 -0.000074 df H 32.511231 18.584014 22.264819 -0.000179 -0.000298 -0.000027 df H 29.297704 19.684219 22.124832 -0.000402 -0.000013 -0.000319 df H 29.220498 8.803946 15.872492 0.000137 -0.000404 0.000177 df H 27.345079 6.626909 17.671031 0.000057 -0.000397 -0.000344 df H 30.273383 7.790438 18.940179 -0.000256 -0.000245 -0.000152 df H 26.630546 8.298303 5.341968 -0.000110 0.000145 -0.000454 df H 29.450189 9.916545 4.381679 0.000316 -0.000244 0.000101 df H 26.442229 11.502428 4.288407 -0.000139 0.000188 -0.000641 df H 33.374966 22.489795 8.739592 0.000307 -0.000137 0.000094 df H 34.702233 19.544797 7.685975 -0.000353 0.000163 -0.000229 df H 33.217777 19.752920 10.736763 0.000301 0.000145 -0.000284 df H 17.862381 12.771021 1.854069 0.000094 0.000004 0.000041 df H 17.983426 16.107163 2.460084 0.000299 0.000031 -0.000030 df H 16.421168 14.057456 4.649607 -0.000284 0.000194 0.000154 df H 23.902632 4.204562 6.059399 -0.000002 -0.000131 0.000371 df H 23.860965 2.609948 9.048870 -0.000045 0.000427 -0.000032 df H 25.335123 5.652062 8.789713 -0.000324 0.000010 -0.000074 df H 18.787745 3.406708 20.434062 -0.000355 -0.000056 -0.000146 df H 19.453994 1.842450 17.497923 0.000008 0.000365 -0.000191 df H 17.030210 4.208392 17.633846 0.000434 -0.000182 0.000300 df H 22.814975 15.043300 21.775175 0.000512 0.000572 -0.000075 df H 21.825483 13.515339 24.647133 -0.000089 0.000109 0.000272 df H 20.707245 16.627428 23.881072 0.000094 0.000348 -0.000101 df binding energy -20.8388690Ha -567.05472eV -13076.849kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.8981374Ha Electrostatic = 1.8129368Ha Exchange-correlation = 7.3374827Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3970734Ha ===================== Total DFT-D energy = -18979.0212790Ha Total Energy Binding E Time Iter Ef -18979.021279Ha -20.8388690Ha 280.9m 15 Df binding energy extrapolated to T=0K -20.8388690 Ha -567.05472 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 301 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.823609 11.130781 9.363336 2 S 7.537054 11.576300 11.386155 3 Au 8.397088 9.901239 4.639573 4 S 7.175948 10.352929 2.583946 5 Au 9.556604 12.847246 7.031642 6 Au 11.577877 14.087780 8.541311 7 Au 7.257041 13.372546 5.487583 8 Au 7.755561 8.176328 6.981008 9 Au 5.659794 9.338798 8.456734 10 Au 8.495699 5.921183 5.487337 11 Au 12.363361 11.918583 7.058299 12 Au 14.463578 10.704192 8.384996 13 Au 11.659891 14.231417 5.704823 14 Au 14.316470 10.725144 5.550022 15 Au 7.184587 11.072118 6.981519 16 S 4.125805 8.435181 10.074113 17 S 15.966674 10.403373 3.819010 18 Au 12.713247 8.942928 7.030004 19 Au 11.555333 10.370929 9.369669 20 S 12.592636 11.251129 11.386892 21 Au 10.766352 11.459641 4.687594 22 S 11.802937 12.280002 2.646068 23 Au 12.764895 6.555974 8.513874 24 S 11.129513 16.312267 4.581390 25 S 11.579033 15.751831 10.286562 26 Au 10.502974 6.995726 7.011574 27 S 14.221945 5.723056 10.244026 28 Au 12.860515 6.452007 5.672130 29 S 14.927050 5.886469 4.542159 30 S 16.411241 9.807853 9.504525 31 Au 8.396470 5.772110 8.333195 32 S 6.625316 4.516555 9.412889 33 S 7.324847 4.648649 3.807618 34 S 6.698374 14.982266 3.780086 35 Au 9.525098 8.381844 9.355479 36 S 9.764378 7.106418 11.417520 37 Au 10.923210 8.623613 4.651791 38 S 11.142498 7.328324 2.603435 39 Au 7.124188 13.481338 8.336442 40 Au 5.540418 9.305808 5.617033 41 S 3.958912 7.827994 4.526552 42 S 6.951119 15.596721 9.499041 43 Au 5.349998 6.473090 9.670643 44 Au 5.644025 6.228244 4.219538 45 Au 9.268315 15.690282 9.860822 46 Au 8.908504 15.648221 4.228220 47 Au 15.334464 7.746346 9.804626 48 Au 15.487931 8.145599 4.251252 49 Au 10.991770 5.273701 3.742406 50 S 10.954835 3.108781 4.678478 51 Au 11.074445 3.384738 7.005378 52 Au 10.545969 5.202349 10.275136 53 S 11.275158 3.170052 9.332339 54 Au 13.642617 13.217920 3.770821 55 S 15.517630 14.303693 4.700540 56 Au 15.208310 14.248304 7.025519 57 Au 13.864173 12.878627 10.259059 58 S 15.282231 14.527612 9.352197 59 Au 5.456807 11.516043 3.690167 60 S 3.592798 12.643646 4.591092 61 Au 3.737312 12.384203 6.916572 62 Au 5.518148 11.879256 10.209154 63 S 3.412834 12.307949 9.236920 64 Au 10.010402 9.982384 7.007909 65 C 3.604910 8.382362 2.806897 66 C 6.854475 3.117836 4.711393 67 C 2.566337 8.304187 9.109286 68 C 7.089101 4.134020 11.150794 69 C 3.019057 14.055360 9.639791 70 C 2.141552 11.599672 4.168101 71 C 8.163372 11.663425 1.763387 72 C 7.374610 9.945000 12.205582 73 C 6.279663 15.373444 11.197124 74 C 12.248744 17.238484 9.437715 75 C 11.813244 16.371346 2.872822 76 C 5.594431 16.155164 4.670554 77 C 12.464039 10.769317 1.843768 78 C 15.286730 16.087652 4.327319 79 C 16.990795 13.982099 9.755007 80 C 11.261022 12.200533 12.214772 81 C 16.486801 10.452572 11.227442 82 C 15.146057 4.370521 9.407491 83 C 14.607934 5.358454 2.808922 84 C 17.557261 10.808840 4.646378 85 C 9.527216 7.527108 1.759841 86 C 12.587408 2.358901 4.293448 87 C 9.987027 1.920290 9.723279 88 C 11.246409 7.822199 12.228508 89 H 3.178126 7.531372 2.261202 90 H 4.512277 8.734644 2.305744 91 H 2.870671 9.194593 2.857730 92 H 6.601733 3.329747 5.755728 93 H 7.720646 2.446183 4.668830 94 H 5.997745 2.662320 4.198892 95 H 1.920149 7.574993 9.614742 96 H 2.755837 7.992586 8.075854 97 H 2.101637 9.297862 9.117306 98 H 7.884913 3.379875 11.139260 99 H 6.198436 3.724923 11.644971 100 H 7.438442 5.025224 11.683385 101 H 2.947427 14.139189 10.731628 102 H 2.048882 14.291247 9.182596 103 H 3.788064 14.731730 9.251495 104 H 2.228578 10.605952 4.621595 105 H 2.089852 11.523313 3.075205 106 H 1.243557 12.103622 4.547064 107 H 7.582050 12.035549 0.910638 108 H 9.098082 11.207865 1.414931 109 H 8.395237 12.480448 2.455061 110 H 8.360413 9.680599 12.610570 111 H 7.050229 9.166113 11.505775 112 H 6.648521 10.047348 13.023305 113 H 6.787830 14.565911 11.735704 114 H 5.209403 15.148476 11.117652 115 H 6.420771 16.324175 11.727514 116 H 11.903474 17.292138 8.398737 117 H 13.343812 17.155127 9.466753 118 H 11.926078 18.128658 9.994349 119 H 11.232956 17.112774 2.307623 120 H 11.760559 15.392852 2.383760 121 H 12.857757 16.696056 2.939770 122 H 4.597913 15.699715 4.686482 123 H 5.568147 17.097166 4.108672 124 H 5.938879 16.331010 5.694812 125 H 13.089844 11.075319 0.996499 126 H 11.609769 10.183879 1.484762 127 H 13.043584 10.162890 2.546540 128 H 15.303459 16.216625 3.236961 129 H 16.123481 16.635716 4.781462 130 H 14.339985 16.453044 4.741109 131 H 17.686901 14.709727 9.318322 132 H 17.188375 12.985911 9.343590 133 H 17.094552 13.973705 10.847449 134 H 10.577481 11.478640 12.678429 135 H 10.705849 12.819540 11.502198 136 H 11.723503 12.830706 12.984527 137 H 16.835198 11.491256 11.188675 138 H 17.204202 9.834237 11.782035 139 H 15.503677 10.416440 11.707957 140 H 15.462821 4.658847 8.399361 141 H 14.470393 3.506809 9.351107 142 H 16.019984 4.122522 10.022711 143 H 14.092278 4.391273 2.826848 144 H 15.584369 5.247610 2.318685 145 H 13.992625 6.086823 2.269327 146 H 17.661272 11.901087 4.624793 147 H 18.363631 10.342661 4.067243 148 H 17.578091 10.452795 5.681650 149 H 9.452365 6.758133 0.981131 150 H 9.516419 8.523543 1.301820 151 H 8.689708 7.438885 2.460466 152 H 12.648728 2.224958 3.206496 153 H 12.626679 1.381125 4.788456 154 H 13.406770 2.990942 4.651316 155 H 9.942046 1.802752 10.813240 156 H 10.294610 0.974982 9.259502 157 H 9.011999 2.226985 9.331429 158 H 12.073165 7.960572 11.522927 159 H 11.549548 7.152009 13.042701 160 H 10.957802 8.798856 12.637319 ---------------------------------------------------------------------- Energy is -20.838869002 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.173 4.544 Dihedral: 7 39 9 40 -5.292 -5.496 Dihedral: 40 9 31 10 5.722 5.258 Dihedral: 10 31 23 28 -4.999 -5.341 Dihedral: 28 23 12 14 5.486 4.829 Dihedral: 14 12 6 13 -5.125 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 301 -18979.0212790 -0.0000901 0.001682 0.045445 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623530Ha -20.4411196Ha 1.46E-02 281.0m 1 Ef -18978.617238Ha -20.4348283Ha 1.14E-02 281.0m 2 Ef -18978.624917Ha -20.4425071Ha 2.49E-03 281.1m 3 Ef -18978.624232Ha -20.4418222Ha 1.24E-03 281.1m 4 Ef -18978.624117Ha -20.4417074Ha 8.30E-04 281.2m 5 Ef -18978.624078Ha -20.4416675Ha 5.50E-04 281.2m 6 Ef -18978.624076Ha -20.4416664Ha 9.14E-05 281.3m 7 Ef -18978.624097Ha -20.4416865Ha 3.82E-05 281.3m 8 Ef -18978.624100Ha -20.4416902Ha 1.82E-05 281.3m 9 Ef -18978.624102Ha -20.4416915Ha 1.05E-05 281.4m 10 Ef -18978.624103Ha -20.4416929Ha 4.73E-06 281.4m 11 Ef -18978.624104Ha -20.4416938Ha 2.21E-06 281.5m 12 Ef -18978.624104Ha -20.4416943Ha 9.11E-07 281.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16956Ha -4.614eV Energy of Lowest Unoccupied Molecular Orbital: -0.11549Ha -3.143eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.676487 21.031083 17.694006 -0.000058 0.000219 0.000289 df S 14.241184 21.868435 21.516290 -0.000091 0.000184 0.000362 df Au 15.872417 18.712129 8.767708 0.000157 0.000090 -0.000227 df S 13.563009 19.571617 4.885372 -0.000539 -0.000248 -0.000120 df Au 18.058413 24.279083 13.289757 -0.000054 0.000295 0.000550 df Au 21.879561 26.622753 16.142918 -0.000333 0.001017 -0.000509 df Au 13.716550 25.268990 10.371721 0.000208 0.001350 -0.000519 df Au 14.655372 15.452615 13.189522 -0.000193 0.000095 -0.000235 df Au 10.696251 17.650415 15.975576 -0.001395 -0.001021 0.000050 df Au 16.057589 11.188807 10.370566 -0.001575 -0.000580 0.000269 df Au 23.364071 22.526278 13.344184 -0.000019 0.000581 0.000343 df Au 27.331308 20.228659 15.849330 -0.002202 0.001112 0.000318 df Au 22.034874 26.891565 10.781764 0.000833 -0.001293 0.000422 df Au 27.059644 20.270560 10.490405 0.001648 -0.000968 -0.000248 df Au 13.580399 20.923844 13.191375 0.000343 -0.000507 -0.000069 df S 7.782114 15.938021 19.020689 0.000175 0.000205 0.000011 df S 30.186512 19.661306 7.233067 -0.000471 0.000059 -0.000096 df Au 24.028964 16.901730 13.282547 0.000015 -0.000572 0.000457 df Au 21.843406 19.597019 17.707058 0.000307 -0.000436 0.000165 df S 23.790985 21.270361 21.519956 -0.000348 0.000214 -0.000140 df Au 20.346969 21.661557 8.862548 0.000207 0.000171 -0.000039 df S 22.306672 23.202366 5.000650 -0.000260 -0.000450 0.000125 df Au 24.119875 12.391235 16.084494 0.001708 -0.000275 0.000183 df S 21.026693 30.824672 8.653905 -0.000306 -0.000006 -0.000060 df S 21.883025 29.786787 19.430921 0.000558 0.000422 0.000358 df Au 19.845729 13.220432 13.250115 0.000124 -0.000042 -0.000403 df S 26.882833 10.800519 19.339096 0.000245 -0.000405 0.000119 df Au 24.301570 12.195427 10.715282 -0.001951 -0.000535 -0.000062 df S 28.204944 11.126367 8.580077 0.000250 -0.000022 -0.000270 df S 31.013634 18.532384 17.967869 0.000497 -0.000145 0.000245 df Au 15.867471 10.901853 15.747383 0.001511 0.001315 0.000445 df S 12.518016 8.537105 17.789895 -0.000375 -0.000447 -0.000046 df S 13.836414 8.772002 7.213214 -0.000021 0.000210 0.000091 df S 12.647882 28.327338 7.159251 -0.000774 0.000300 -0.000315 df Au 18.002216 15.837121 17.676108 -0.000429 -0.000538 0.000165 df S 18.460348 13.430198 21.575506 -0.000285 -0.000281 0.000144 df Au 20.645874 16.297222 8.790262 -0.000233 -0.000195 -0.000781 df S 21.047339 13.845930 4.921629 -0.000234 0.000337 0.000026 df Au 13.461315 25.474271 15.752774 -0.000080 -0.001802 -0.000064 df Au 10.475969 17.585301 10.611842 0.001355 0.001239 0.000014 df S 7.481600 14.794798 8.551703 0.000022 -0.000200 -0.000368 df S 13.140068 29.470653 17.952437 0.000244 0.000259 -0.000371 df Au 10.100386 12.231025 18.263311 -0.000277 0.000357 -0.000272 df Au 10.661719 11.762393 7.988601 0.000068 -0.000181 -0.000271 df Au 17.516975 29.660274 18.622241 -0.000072 0.000054 0.000312 df Au 16.826004 29.580130 7.999967 0.000164 -0.000122 0.000020 df Au 28.983035 14.629501 18.518271 0.000069 0.000335 0.000014 df Au 29.273599 15.396156 8.046675 -0.000084 -0.000122 -0.000124 df Au 20.771858 9.962299 7.075469 0.000102 0.000359 0.000040 df S 20.710018 5.871693 8.844119 -0.000230 0.000684 -0.000354 df Au 20.930158 6.389084 13.241528 0.000267 -0.000571 -0.000211 df Au 19.927509 9.830426 19.419182 -0.000255 0.000478 -0.000046 df S 21.298233 5.983045 17.640726 -0.000357 0.000216 0.000558 df Au 25.782754 24.981120 7.126039 0.000465 -0.000126 -0.000408 df S 29.326361 27.034179 8.880925 -0.000204 0.000189 0.000498 df Au 28.744485 26.921846 13.273542 -0.000120 -0.000325 -0.000092 df Au 26.199843 24.339520 19.386505 -0.000279 0.000158 0.000022 df S 28.885803 27.448233 17.672216 0.000225 -0.000204 0.000208 df Au 10.310640 21.766698 6.973763 0.000010 -0.000025 -0.000393 df S 6.783951 23.890697 8.674446 0.000046 0.000129 -0.000091 df Au 7.057610 23.401145 13.070421 0.000222 -0.000196 0.000316 df Au 10.427062 22.444792 19.291505 -0.000064 0.000100 0.000009 df S 6.449685 23.263566 17.455570 0.000116 0.000301 -0.000245 df Au 18.921263 18.862518 13.245236 -0.000082 0.000145 0.000103 df C 6.827245 15.835985 5.300146 -0.000197 -0.000064 0.000462 df C 12.955519 5.884383 8.936622 0.000475 0.000134 -0.000360 df C 4.840954 15.693969 17.183527 0.000062 0.000403 0.000321 df C 13.394381 7.828392 21.080385 -0.000224 -0.000006 -0.000669 df C 5.715088 26.569476 18.211285 0.000083 -0.000119 -0.000019 df C 4.046379 21.909543 7.875731 -0.000180 -0.000296 -0.000158 df C 15.429092 22.055125 3.345541 -0.000028 -0.000726 0.000134 df C 13.926570 18.779948 23.057798 -0.000116 0.000305 0.000150 df C 11.881355 29.044016 21.169001 -0.000143 -0.000156 -0.000203 df C 23.150876 32.584609 17.802640 0.000328 -0.000474 0.000487 df C 22.307654 30.929620 5.419217 0.000063 0.000471 -0.000072 df C 10.562947 30.530315 8.857980 0.000025 -0.000458 -0.000384 df C 23.563890 20.343881 3.494357 0.000185 0.000312 -0.000002 df C 28.877311 30.406221 8.180492 -0.000140 -0.000376 -0.000143 df C 32.110383 26.409953 18.429780 -0.000097 -0.000028 0.000008 df C 21.273157 23.069870 23.071439 0.000918 -0.000979 -0.000379 df C 31.142961 19.742693 21.225986 0.000057 0.000566 0.000361 df C 28.622546 8.252730 17.740937 -0.000535 0.000635 0.000907 df C 27.600415 10.140290 5.300317 0.000588 -0.000224 0.000288 df C 33.188285 20.431839 8.811914 0.000035 0.000567 -0.000126 df C 17.991858 14.217746 3.331441 0.000986 0.000226 0.000189 df C 23.800070 4.461080 8.115648 0.000871 -0.000537 -0.000040 df C 18.858395 3.624766 18.371513 0.000297 -0.000290 -0.000133 df C 21.266694 14.782320 23.103345 0.000150 -0.000207 0.000299 df H 6.006638 14.231939 4.272247 0.000015 0.000039 -0.000348 df H 8.547022 16.483169 4.348203 -0.000009 0.000098 -0.000195 df H 5.452912 17.383042 5.387314 -0.000298 -0.000021 0.000131 df H 12.482436 6.291682 10.911817 0.000110 -0.000055 0.000401 df H 14.593213 4.615415 8.852390 -0.000253 0.000016 -0.000295 df H 11.332341 5.019553 7.976165 -0.000313 -0.000184 -0.000110 df H 3.616044 14.312606 18.127929 0.000318 -0.000104 0.000377 df H 5.210929 15.112777 15.230431 -0.000011 0.000160 -0.000275 df H 3.960875 17.570516 17.201028 0.000082 -0.000017 -0.000120 df H 14.914654 6.419722 21.065318 0.000173 -0.000457 0.000201 df H 11.716935 7.040207 22.012899 -0.000147 -0.000156 0.000143 df H 14.035224 9.523500 22.083689 0.000108 0.000767 0.000760 df H 5.578405 26.733510 20.274988 0.000254 -0.000036 0.000412 df H 3.882741 27.017958 17.346623 -0.000344 0.000005 -0.000348 df H 7.171142 27.843925 17.474923 0.000154 0.000020 -0.000181 df H 4.220754 20.031572 8.728871 -0.000136 0.000098 0.000247 df H 3.946948 21.767122 5.810035 0.000347 -0.000174 0.000040 df H 2.347695 22.854427 8.596154 0.000111 -0.000166 -0.000135 df H 14.330951 22.771106 1.738847 -0.000195 -0.000153 -0.000022 df H 17.196393 21.200283 2.679985 0.000165 -0.000079 0.000145 df H 15.870628 23.595239 4.657937 0.000100 0.000372 0.000547 df H 15.784744 18.271863 23.821790 -0.000064 0.000211 -0.000187 df H 13.311116 17.315000 21.731842 -0.000004 -0.000396 0.000063 df H 12.556167 18.970588 24.601561 0.000266 -0.000148 -0.000068 df H 12.858845 27.527294 22.185105 0.000603 -0.000115 0.000902 df H 9.860480 28.603975 21.023997 -0.001112 -0.000035 0.000058 df H 12.137596 30.845724 22.165851 -0.000010 0.000254 -0.000005 df H 22.490547 32.673210 15.842197 -0.000258 -0.000389 -0.000293 df H 25.218515 32.422652 17.848373 0.000184 0.000327 0.000145 df H 22.549235 34.272459 18.845936 0.000143 0.000068 0.000177 df H 21.218222 32.340906 4.355425 -0.000353 0.000477 -0.000433 df H 22.189700 29.083021 4.490045 0.000297 -0.000357 -0.000191 df H 24.289163 31.524164 5.536053 0.000287 0.000227 0.000061 df H 8.678536 29.668795 8.892372 0.000155 0.000229 0.000046 df H 10.510307 32.315216 7.803051 -0.000197 0.000112 -0.000156 df H 11.223403 30.856935 10.791988 -0.000055 -0.000130 -0.000041 df H 24.741841 20.919507 1.888514 -0.000315 -0.000325 -0.000255 df H 21.951011 19.226988 2.825658 -0.000166 0.000074 0.000253 df H 24.665784 19.207501 4.827401 -0.000030 -0.000020 0.000438 df H 28.910536 30.650323 6.119942 -0.000281 0.000235 -0.000589 df H 30.456452 31.442425 9.038860 0.000101 0.000120 0.000293 df H 27.086558 31.086555 8.966670 -0.000265 0.000163 0.000194 df H 33.426972 27.779121 17.599573 -0.000086 -0.000177 -0.000089 df H 32.477391 24.525401 17.657770 -0.000170 0.000342 0.000092 df H 32.314890 26.400910 20.493222 0.000017 -0.000310 -0.000146 df H 19.975179 21.712294 23.950112 -0.000001 -0.000073 0.000100 df H 20.229350 24.237853 21.718301 -0.000125 0.000136 -0.000184 df H 22.145300 24.266966 24.522500 0.000280 0.000125 -0.000099 df H 31.789207 21.707518 21.162425 -0.000267 -0.000477 0.000119 df H 32.506675 18.582760 22.270345 -0.000387 0.000165 -0.000326 df H 29.287406 19.659731 22.133253 0.000238 0.000069 -0.000558 df H 29.212703 8.798427 15.831341 0.000377 -0.000416 -0.000422 df H 27.343965 6.621028 17.638642 -0.000107 -0.000456 -0.000264 df H 30.280532 7.778508 18.894735 0.000149 -0.000426 0.000132 df H 26.613900 8.320483 5.328080 0.000153 0.000564 -0.000508 df H 29.444381 9.919954 4.377994 -0.000187 -0.000225 0.000370 df H 26.448980 11.527324 4.283402 0.000029 0.000092 -0.000533 df H 33.384398 22.496542 8.769569 0.000395 0.000124 0.000063 df H 34.716333 19.549376 7.724371 -0.000311 0.000117 -0.000271 df H 33.217542 19.758572 10.769450 0.000297 -0.000047 0.000039 df H 17.841450 12.762016 1.862967 -0.000188 -0.000013 -0.000083 df H 17.964896 16.099047 2.462148 0.000057 0.000012 -0.000058 df H 16.412899 14.054567 4.660419 -0.000275 0.000236 0.000126 df H 23.914335 4.202382 6.062962 0.000044 -0.000159 0.000626 df H 23.880487 2.616414 9.055434 -0.000067 0.000582 -0.000158 df H 25.344371 5.662394 8.786470 -0.000515 -0.000110 -0.000189 df H 18.771616 3.397600 20.431504 -0.000310 -0.000142 0.000134 df H 19.438689 1.837911 17.492871 0.000189 0.000009 -0.000270 df H 17.017093 4.210799 17.629940 0.000126 0.000032 0.000156 df H 22.824558 15.040966 21.766443 0.000101 0.000530 0.000209 df H 21.840276 13.518984 24.641293 -0.000287 0.000637 -0.000196 df H 20.724098 16.627188 23.873913 0.000303 -0.000316 -0.000316 df binding energy -20.8389963Ha -567.05818eV -13076.929kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.9667599Ha Electrostatic = 1.8832336Ha Exchange-correlation = 7.3359098Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3973021Ha ===================== Total DFT-D energy = -18979.0214064Ha Total Energy Binding E Time Iter Ef -18979.021406Ha -20.8389963Ha 281.8m 14 Df binding energy extrapolated to T=0K -20.8389963 Ha -567.05818 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 302 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.824817 11.129170 9.363265 2 S 7.536110 11.572278 11.385930 3 Au 8.399322 9.902032 4.639671 4 S 7.177235 10.356854 2.585228 5 Au 9.556100 12.847937 7.032636 6 Au 11.578165 14.088154 8.542464 7 Au 7.258486 13.371774 5.488479 8 Au 7.755289 8.177171 6.979594 9 Au 5.660212 9.340197 8.453911 10 Au 8.497310 5.920861 5.487867 11 Au 12.363734 11.920393 7.061438 12 Au 14.463106 10.704546 8.387104 13 Au 11.660353 14.230404 5.705464 14 Au 14.319347 10.726718 5.551283 15 Au 7.186438 11.072421 6.980575 16 S 4.118118 8.434038 10.065315 17 S 15.974014 10.404315 3.827574 18 Au 12.715580 8.944011 7.028821 19 Au 11.559032 10.370296 9.370171 20 S 12.589647 11.255790 11.387871 21 Au 10.767152 11.462803 4.689859 22 S 11.804183 12.278163 2.646230 23 Au 12.763688 6.557159 8.511548 24 S 11.126847 16.311714 4.579449 25 S 11.579998 15.762489 10.282401 26 Au 10.501908 6.995952 7.011659 27 S 14.225783 5.715388 10.233809 28 Au 12.859837 6.453542 5.670283 29 S 14.925414 5.887820 4.540381 30 S 16.411708 9.806915 9.508187 31 Au 8.396704 5.769012 8.333156 32 S 6.624249 4.517642 9.414007 33 S 7.321915 4.641944 3.817068 34 S 6.692971 14.990182 3.788512 35 Au 9.526362 8.380643 9.353793 36 S 9.768796 7.106954 11.417266 37 Au 10.925326 8.624118 4.651606 38 S 11.137772 7.326951 2.604414 39 Au 7.123421 13.480404 8.336009 40 Au 5.543644 9.305740 5.615545 41 S 3.959092 7.829070 4.525366 42 S 6.953425 15.595198 9.500021 43 Au 5.344894 6.472380 9.664528 44 Au 5.641939 6.224390 4.227386 45 Au 9.269584 15.695541 9.854465 46 Au 8.903938 15.653131 4.233400 47 Au 15.337162 7.741599 9.799447 48 Au 15.490922 8.147295 4.258117 49 Au 10.991994 5.271822 3.744177 50 S 10.959270 3.107166 4.680106 51 Au 11.075763 3.380957 7.007115 52 Au 10.545184 5.202037 10.276189 53 S 11.270540 3.166091 9.335070 54 Au 13.643646 13.219440 3.770937 55 S 15.518842 14.305871 4.699583 56 Au 15.210926 14.246428 7.024056 57 Au 13.864360 12.879919 10.258897 58 S 15.285709 14.524979 9.351734 59 Au 5.456156 11.518440 3.690356 60 S 3.589912 12.642412 4.590319 61 Au 3.734727 12.383353 6.916569 62 Au 5.517763 11.877272 10.208625 63 S 3.413026 12.310549 9.237090 64 Au 10.012701 9.981615 7.009077 65 C 3.612822 8.380043 2.804717 66 C 6.855766 3.113881 4.729057 67 C 2.561722 8.304891 9.093131 68 C 7.088001 4.142606 11.155260 69 C 3.024294 14.059961 9.636997 70 C 2.141252 11.594031 4.167657 71 C 8.164724 11.671070 1.770384 72 C 7.369623 9.937921 12.201661 73 C 6.287342 15.369431 11.202153 74 C 12.250916 17.243032 9.420751 75 C 11.804702 16.367250 2.867726 76 C 5.589671 16.155947 4.687441 77 C 12.469473 10.765518 1.849134 78 C 15.281215 16.090279 4.328930 79 C 16.992083 13.975545 9.752619 80 C 11.257270 12.208050 12.208880 81 C 16.480145 10.447383 11.232308 82 C 15.146399 4.367157 9.388100 83 C 14.605511 5.366010 2.804807 84 C 17.562484 10.812063 4.663064 85 C 9.520881 7.523707 1.762922 86 C 12.594455 2.360702 4.294616 87 C 9.979433 1.918144 9.721786 88 C 11.253850 7.822467 12.225763 89 H 3.178576 7.531218 2.260776 90 H 4.522889 8.722517 2.300970 91 H 2.885557 9.198710 2.850844 92 H 6.605421 3.329414 5.774285 93 H 7.722396 2.442373 4.684483 94 H 5.996817 2.656233 4.220805 95 H 1.913528 7.573905 9.592887 96 H 2.757505 7.997337 8.059597 97 H 2.096005 9.297917 9.102392 98 H 7.892495 3.397171 11.147286 99 H 6.200335 3.725517 11.648724 100 H 7.427121 5.039619 11.686185 101 H 2.951965 14.146764 10.729061 102 H 2.054658 14.297288 9.179438 103 H 3.794805 14.734370 9.247331 104 H 2.233527 10.600252 4.619119 105 H 2.088635 11.518665 3.074538 106 H 1.242347 12.094042 4.548889 107 H 7.583613 12.049950 0.920158 108 H 9.099939 11.218706 1.418187 109 H 8.398375 12.486063 2.464874 110 H 8.352927 9.669053 12.605949 111 H 7.043939 9.162703 11.499996 112 H 6.644437 10.038803 13.018585 113 H 6.804608 14.566817 11.739852 114 H 5.217941 15.136572 11.125420 115 H 6.422939 16.322854 11.729663 116 H 11.901485 17.289918 8.383329 117 H 13.345063 17.157329 9.444952 118 H 11.932541 18.136204 9.972840 119 H 11.228200 17.114070 2.304792 120 H 11.742283 15.390072 2.376030 121 H 12.853271 16.681869 2.929553 122 H 4.592484 15.700050 4.705640 123 H 5.561815 17.100476 4.129197 124 H 5.939169 16.328787 5.710874 125 H 13.092819 11.070126 0.999358 126 H 11.615975 10.174484 1.495274 127 H 13.052571 10.164172 2.554550 128 H 15.298797 16.219452 3.238534 129 H 16.116860 16.638615 4.783159 130 H 14.333589 16.450296 4.744958 131 H 17.688792 14.700078 9.313293 132 H 17.186295 12.978283 9.344089 133 H 17.100304 13.970760 10.844546 134 H 10.570409 11.489651 12.673853 135 H 10.704911 12.826120 11.492830 136 H 11.718788 12.841525 12.976748 137 H 16.822124 11.487124 11.198673 138 H 17.201792 9.833573 11.784959 139 H 15.498228 10.403482 11.712413 140 H 15.458697 4.655927 8.377585 141 H 14.469803 3.503697 9.333968 142 H 16.023767 4.116209 9.998663 143 H 14.083469 4.403010 2.819499 144 H 15.581296 5.249414 2.316735 145 H 13.996197 6.099997 2.266679 146 H 17.666263 11.904657 4.640656 147 H 18.371092 10.345084 4.087561 148 H 17.577966 10.455786 5.698947 149 H 9.441289 6.753368 0.985840 150 H 9.506614 8.519249 1.302913 151 H 8.685332 7.437357 2.466188 152 H 12.654921 2.223805 3.208381 153 H 12.637010 1.384547 4.791929 154 H 13.411663 2.996410 4.649600 155 H 9.933511 1.797933 10.811886 156 H 10.286511 0.972580 9.256829 157 H 9.005058 2.228259 9.329362 158 H 12.078236 7.959337 11.518306 159 H 11.557376 7.153938 13.039611 160 H 10.966720 8.798729 12.633531 ---------------------------------------------------------------------- Energy is -20.838996345 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.148 4.544 Dihedral: 7 39 9 40 -5.272 -5.496 Dihedral: 40 9 31 10 5.753 5.258 Dihedral: 10 31 23 28 -5.044 -5.341 Dihedral: 28 23 12 14 5.439 4.829 Dihedral: 14 12 6 13 -5.041 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 302 -18979.0214064 -0.0001273 0.001169 0.021419 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623824Ha -20.4414140Ha 1.46E-02 281.9m 1 Ef -18978.617236Ha -20.4348262Ha 1.14E-02 281.9m 2 Ef -18978.624898Ha -20.4424876Ha 2.50E-03 282.0m 3 Ef -18978.624196Ha -20.4417861Ha 1.22E-03 282.0m 4 Ef -18978.624087Ha -20.4416767Ha 8.24E-04 282.1m 5 Ef -18978.624050Ha -20.4416397Ha 5.63E-04 282.1m 6 Ef -18978.624049Ha -20.4416392Ha 9.12E-05 282.2m 7 Ef -18978.624070Ha -20.4416599Ha 3.83E-05 282.2m 8 Ef -18978.624074Ha -20.4416640Ha 1.85E-05 282.3m 9 Ef -18978.624075Ha -20.4416654Ha 1.05E-05 282.3m 10 Ef -18978.624076Ha -20.4416664Ha 6.18E-06 282.3m 11 Ef -18978.624077Ha -20.4416674Ha 2.52E-06 282.4m 12 Ef -18978.624078Ha -20.4416679Ha 1.07E-06 282.4m 13 Ef -18978.624078Ha -20.4416680Ha 6.36E-07 282.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16954Ha -4.613eV Energy of Lowest Unoccupied Molecular Orbital: -0.11547Ha -3.142eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.679416 21.027972 17.693936 -0.000078 0.000202 0.000309 df S 14.241189 21.866934 21.513349 -0.000057 0.000302 0.000190 df Au 15.875958 18.708724 8.768484 0.000150 0.000021 -0.000248 df S 13.561743 19.572283 4.890261 -0.000473 -0.000288 -0.000092 df Au 18.056998 24.278767 13.289791 -0.000159 0.000288 0.000482 df Au 21.881004 26.622797 16.143597 -0.000240 0.000970 -0.000562 df Au 13.716975 25.267537 10.371908 0.000305 0.001229 -0.000301 df Au 14.654040 15.453586 13.189229 -0.000380 0.000293 -0.000362 df Au 10.694810 17.651696 15.972683 -0.001243 -0.000927 -0.000210 df Au 16.061700 11.188100 10.373126 -0.001498 -0.000579 0.000292 df Au 23.361646 22.526557 13.346505 -0.000183 0.000619 0.000491 df Au 27.331940 20.232786 15.850172 -0.002304 0.001161 0.000272 df Au 22.034305 26.890012 10.780908 0.000889 -0.001493 0.000473 df Au 27.060954 20.275006 10.490651 0.001845 -0.001059 -0.000410 df Au 13.583102 20.923278 13.190431 0.000367 -0.000420 -0.000095 df S 7.775572 15.936366 19.016005 0.000142 0.000188 0.000114 df S 30.188732 19.657006 7.240235 -0.000791 -0.000083 -0.000042 df Au 24.033910 16.904634 13.280953 0.000110 -0.000426 0.000454 df Au 21.849490 19.595539 17.707641 0.000487 -0.000372 0.000132 df S 23.793012 21.271837 21.520694 -0.000376 0.000290 -0.000189 df Au 20.347498 21.664396 8.861913 0.000218 0.000261 -0.000086 df S 22.308796 23.205960 5.001313 -0.000335 -0.000410 0.000158 df Au 24.117247 12.393870 16.081089 0.001677 -0.000229 0.000161 df S 21.024676 30.826088 8.653011 -0.000536 0.000103 0.000004 df S 21.876181 29.794455 19.426068 0.000378 0.000478 0.000509 df Au 19.843636 13.223650 13.250587 0.000041 -0.000013 -0.000356 df S 26.884285 10.798779 19.328270 0.000175 -0.000626 0.000019 df Au 24.299248 12.196588 10.712818 -0.001788 -0.000592 -0.000187 df S 28.200011 11.122969 8.580702 0.000086 -0.000022 -0.000254 df S 31.015189 18.535004 17.969133 0.000699 -0.000033 0.000484 df Au 15.867463 10.896141 15.748125 0.001390 0.000958 0.000592 df S 12.515783 8.539164 17.789946 -0.000362 -0.000124 -0.000304 df S 13.832545 8.771192 7.225099 0.000129 0.000144 0.000160 df S 12.646801 28.334397 7.165550 -0.000607 0.000564 -0.000207 df Au 18.004722 15.835644 17.674685 -0.000422 -0.000544 0.000027 df S 18.462692 13.430991 21.576007 -0.000178 -0.000354 0.000068 df Au 20.652325 16.299382 8.790677 -0.000144 -0.000172 -0.000751 df S 21.045374 13.843506 4.923266 -0.000169 0.000366 0.000275 df Au 13.456978 25.473065 15.749947 -0.000142 -0.001861 -0.000175 df Au 10.476483 17.585273 10.612095 0.001436 0.001208 0.000155 df S 7.477708 14.798763 8.551709 -0.000099 -0.000154 -0.000629 df S 13.136921 29.470816 17.948339 0.000567 0.000328 -0.000516 df Au 10.096648 12.229983 18.259762 -0.000131 0.000114 -0.000299 df Au 10.657195 11.763490 7.999379 -0.000030 -0.000055 -0.000190 df Au 17.513121 29.664850 18.608070 -0.000148 0.000058 0.000120 df Au 16.823424 29.584521 8.005649 0.000114 -0.000152 0.000016 df Au 28.985023 14.628763 18.511468 0.000051 0.000210 -0.000017 df Au 29.271232 15.393677 8.055963 -0.000161 -0.000033 -0.000032 df Au 20.772525 9.958437 7.076337 0.000215 0.000327 0.000063 df S 20.714544 5.866699 8.844259 -0.000237 0.000592 -0.000228 df Au 20.931285 6.383111 13.242220 0.000232 -0.000593 -0.000184 df Au 19.925637 9.830389 19.421040 -0.000401 0.000721 0.000086 df S 21.294575 5.980172 17.642110 -0.000399 -0.000010 0.000460 df Au 25.785171 24.985321 7.126843 0.000418 -0.000033 -0.000411 df S 29.332212 27.034228 8.881460 -0.000064 0.000179 0.000506 df Au 28.748442 26.919717 13.273460 -0.000112 -0.000372 -0.000206 df Au 26.200721 24.341714 19.387596 -0.000282 0.000123 0.000003 df S 28.888726 27.448258 17.673239 0.000336 -0.000198 0.000327 df Au 10.307731 21.769755 6.974701 -0.000102 0.000044 -0.000375 df S 6.779692 23.893403 8.671916 0.000138 0.000144 -0.000227 df Au 7.054576 23.401045 13.068190 0.000202 -0.000202 0.000333 df Au 10.426801 22.443588 19.290028 -0.000020 0.000090 0.000064 df S 6.449119 23.262319 17.453996 0.000113 0.000252 -0.000184 df Au 18.925186 18.861635 13.246240 -0.000010 0.000076 0.000176 df C 6.831660 15.835124 5.298774 -0.000243 -0.000048 0.000804 df C 12.955139 5.884670 8.952324 0.000120 0.000082 -0.000295 df C 4.836676 15.692204 17.173477 -0.000298 0.000174 0.000256 df C 13.392590 7.833676 21.082708 0.000262 -0.000112 0.000052 df C 5.716998 26.568572 18.209727 0.000261 -0.000145 0.000006 df C 4.045451 21.907433 7.872812 -0.000054 -0.000342 -0.000149 df C 15.427646 22.054885 3.350086 -0.000192 -0.000790 0.000471 df C 13.922387 18.779028 23.058127 -0.000080 -0.000390 0.000446 df C 11.888739 29.042805 21.171370 -0.000335 -0.000133 0.000211 df C 23.149374 32.586190 17.789930 0.000444 0.000292 0.000246 df C 22.297427 30.929732 5.414446 -0.000026 0.000467 -0.000099 df C 10.562898 30.532299 8.870782 0.000069 -0.000499 -0.000563 df C 23.569340 20.348035 3.495361 0.000124 0.000066 -0.000136 df C 28.879200 30.406551 8.181731 -0.000371 0.000208 -0.000142 df C 32.111374 26.405550 18.429414 -0.000278 -0.000108 0.000025 df C 21.272942 23.069913 23.070053 0.000662 -0.000861 -0.000380 df C 31.140895 19.737932 21.228386 -0.000012 0.000189 -0.000269 df C 28.624193 8.255171 17.724981 -0.000346 0.000553 0.000881 df C 27.596285 10.142450 5.298771 0.000342 -0.000202 0.000080 df C 33.188070 20.432524 8.824833 0.000156 0.000595 -0.000117 df C 17.989674 14.216249 3.330879 0.000626 0.000112 0.000002 df C 23.806386 4.461296 8.113682 0.000764 -0.000412 -0.000041 df C 18.854871 3.621978 18.371168 0.000263 -0.000146 -0.000209 df C 21.268895 14.782305 23.105811 0.000509 0.000097 0.000543 df H 6.000086 14.233728 4.275013 0.000010 -0.000001 -0.000380 df H 8.555328 16.468420 4.343510 0.000102 0.000120 -0.000311 df H 5.467203 17.390823 5.381455 -0.000284 -0.000085 0.000175 df H 12.481075 6.294669 10.926609 0.000045 0.000014 0.000354 df H 14.595088 4.617479 8.867325 -0.000021 -0.000107 -0.000418 df H 11.333525 5.018195 7.992325 -0.000108 -0.000051 -0.000021 df H 3.610903 14.308304 18.111606 0.000378 0.000078 0.000282 df H 5.215336 15.116147 15.221083 0.000152 0.000228 -0.000103 df H 3.954937 17.567861 17.192941 0.000077 -0.000048 -0.000074 df H 14.916997 6.433736 21.067688 -0.000486 0.000189 0.000210 df H 11.720069 7.039541 22.016512 0.000239 -0.000046 0.000106 df H 14.026153 9.530543 22.082366 -0.000151 0.000048 0.000303 df H 5.576006 26.731038 20.272813 0.000200 -0.000050 0.000232 df H 3.886300 27.020836 17.343412 -0.000363 0.000066 -0.000292 df H 7.174900 27.842960 17.477670 0.000053 0.000012 -0.000139 df H 4.230273 20.025538 8.715196 -0.000088 0.000040 0.000204 df H 3.941065 21.774777 5.806689 0.000354 -0.000169 0.000047 df H 2.344165 22.841753 8.602738 -0.000111 -0.000079 -0.000089 df H 14.329745 22.774999 1.744516 -0.000197 0.000012 -0.000110 df H 17.194067 21.199305 2.681821 0.000283 -0.000102 0.000109 df H 15.872775 23.594410 4.661315 0.000097 0.000306 0.000346 df H 15.778197 18.268889 23.820797 -0.000705 0.000358 -0.000446 df H 13.305278 17.316581 21.733469 0.000209 0.000126 0.000507 df H 12.553337 18.972254 24.600854 0.000586 -0.000241 -0.000406 df H 12.877970 27.531839 22.184804 0.000681 -0.000106 0.000895 df H 9.869667 28.593220 21.032254 -0.001070 0.000017 0.000023 df H 12.140487 30.847072 22.163949 -0.000021 0.000169 -0.000082 df H 22.487703 32.668048 15.831517 -0.000112 -0.000527 0.000282 df H 25.215442 32.417942 17.834244 -0.000177 0.000243 0.000086 df H 22.550538 34.275376 18.828787 0.000229 -0.000509 -0.000094 df H 21.213142 32.347676 4.354678 -0.000274 0.000364 -0.000487 df H 22.168281 29.086602 4.480981 0.000402 -0.000095 -0.000223 df H 24.282543 31.512496 5.524822 0.000180 0.000125 -0.000044 df H 8.677158 29.671148 8.905964 -0.000213 0.000074 0.000004 df H 10.510704 32.320069 7.820178 -0.000120 0.000172 -0.000198 df H 11.229893 30.854072 10.803889 0.000213 -0.000128 0.000066 df H 24.751095 20.925068 1.893326 -0.000305 -0.000356 -0.000102 df H 21.958462 19.231442 2.823773 0.000045 0.000199 0.000379 df H 24.668867 19.211525 4.829296 -0.000125 0.000089 0.000257 df H 28.914316 30.646857 6.121871 -0.000152 0.000057 -0.000242 df H 30.457357 31.443504 9.038197 -0.000128 -0.000102 0.000065 df H 27.088202 31.082458 8.967884 0.000059 -0.000071 0.000138 df H 33.429409 27.769313 17.592310 -0.000078 -0.000116 -0.000030 df H 32.473030 24.517237 17.664112 -0.000221 0.000296 0.000080 df H 32.321929 26.405900 20.492161 0.000102 -0.000248 -0.000218 df H 19.974924 21.712361 23.947921 0.000044 -0.000024 0.000026 df H 20.231280 24.235993 21.715119 0.000092 -0.000080 -0.000009 df H 22.144758 24.268379 24.519829 0.000320 0.000099 -0.000211 df H 31.776395 21.708045 21.171187 -0.000083 -0.000053 0.000163 df H 32.515726 18.583566 22.266601 -0.000046 0.000032 -0.000222 df H 29.286771 19.642339 22.141517 -0.000273 0.000124 -0.000260 df H 29.210331 8.802700 15.814404 0.000409 -0.000331 -0.000496 df H 27.344794 6.624123 17.626663 -0.000223 -0.000313 -0.000126 df H 30.283430 7.783138 18.877137 0.000020 -0.000327 0.000148 df H 26.603558 8.326274 5.325407 0.000251 0.000594 -0.000428 df H 29.440899 9.915041 4.379419 -0.000151 -0.000274 0.000388 df H 26.451664 11.535270 4.282977 0.000141 0.000074 -0.000417 df H 33.382789 22.497923 8.777444 0.000404 0.000380 0.000036 df H 34.719600 19.547650 7.743302 -0.000170 0.000054 -0.000355 df H 33.210304 19.763313 10.784422 0.000211 -0.000157 0.000208 df H 17.837365 12.762343 1.861761 -0.000289 0.000184 0.000025 df H 17.961559 16.097965 2.463618 -0.000045 -0.000134 0.000010 df H 16.412855 14.052918 4.660240 0.000122 0.000306 -0.000156 df H 23.922678 4.201865 6.060820 0.000178 -0.000243 0.000517 df H 23.889501 2.616442 9.053056 -0.000092 0.000561 -0.000177 df H 25.349304 5.664493 8.784567 -0.000487 -0.000098 -0.000206 df H 18.764744 3.393709 20.431200 -0.000326 -0.000265 0.000218 df H 19.439444 1.835212 17.494821 0.000320 -0.000030 -0.000232 df H 17.014724 4.207172 17.625973 0.000130 0.000102 0.000128 df H 22.825126 15.040469 21.768769 -0.000256 0.000444 0.000413 df H 21.841265 13.518252 24.642439 -0.000388 0.000800 -0.000413 df H 20.725509 16.625571 23.876152 0.000382 -0.000705 -0.000475 df binding energy -20.8390812Ha -567.06049eV -13076.982kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -34.9855134Ha Electrostatic = 1.9009460Ha Exchange-correlation = 7.3369770Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3974132Ha ===================== Total DFT-D energy = -18979.0214913Ha Total Energy Binding E Time Iter Ef -18979.021491Ha -20.8390812Ha 282.7m 15 Df binding energy extrapolated to T=0K -20.8390812 Ha -567.06049 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 303 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.826367 11.127523 9.363228 2 S 7.536113 11.571483 11.384374 3 Au 8.401195 9.900230 4.640082 4 S 7.176565 10.357206 2.587815 5 Au 9.555352 12.847770 7.032654 6 Au 11.578929 14.088177 8.542823 7 Au 7.258711 13.371005 5.488578 8 Au 7.754584 8.177686 6.979439 9 Au 5.659450 9.340875 8.452380 10 Au 8.499486 5.920488 5.489222 11 Au 12.362451 11.920541 7.062666 12 Au 14.463440 10.706729 8.387550 13 Au 11.660052 14.229582 5.705011 14 Au 14.320040 10.729071 5.551414 15 Au 7.187868 11.072122 6.980076 16 S 4.114656 8.433162 10.062836 17 S 15.975189 10.402040 3.831367 18 Au 12.718197 8.945547 7.027977 19 Au 11.562252 10.369513 9.370480 20 S 12.590720 11.256571 11.388261 21 Au 10.767432 11.464304 4.689522 22 S 11.805306 12.280065 2.646581 23 Au 12.762297 6.558554 8.509746 24 S 11.125779 16.312463 4.578976 25 S 11.576376 15.766546 10.279832 26 Au 10.500800 6.997654 7.011909 27 S 14.226551 5.714468 10.228080 28 Au 12.858608 6.454156 5.668979 29 S 14.922803 5.886022 4.540712 30 S 16.412531 9.808302 9.508856 31 Au 8.396700 5.765989 8.333549 32 S 6.623067 4.518731 9.414034 33 S 7.319867 4.641515 3.823358 34 S 6.692399 14.993917 3.791846 35 Au 9.527689 8.379862 9.353040 36 S 9.770036 7.107374 11.417531 37 Au 10.928740 8.625261 4.651826 38 S 11.136732 7.325668 2.605280 39 Au 7.121126 13.479765 8.334513 40 Au 5.543916 9.305726 5.615679 41 S 3.957033 7.831168 4.525369 42 S 6.951759 15.595284 9.497852 43 Au 5.342916 6.471828 9.662650 44 Au 5.639544 6.224971 4.233089 45 Au 9.267545 15.697963 9.846966 46 Au 8.902572 15.655454 4.236407 47 Au 15.338213 7.741208 9.795847 48 Au 15.489669 8.145983 4.263032 49 Au 10.992347 5.269778 3.744636 50 S 10.961665 3.104524 4.680180 51 Au 11.076359 3.377797 7.007481 52 Au 10.544193 5.202018 10.277172 53 S 11.268604 3.164571 9.335802 54 Au 13.644925 13.221662 3.771363 55 S 15.521938 14.305897 4.699866 56 Au 15.213020 14.245301 7.024012 57 Au 13.864825 12.881080 10.259474 58 S 15.287255 14.524993 9.352276 59 Au 5.454616 11.520058 3.690853 60 S 3.587659 12.643844 4.588980 61 Au 3.733121 12.383300 6.915388 62 Au 5.517625 11.876635 10.207843 63 S 3.412727 12.309889 9.236257 64 Au 10.014777 9.981147 7.009609 65 C 3.615159 8.379587 2.803991 66 C 6.855564 3.114033 4.737366 67 C 2.559459 8.303957 9.087812 68 C 7.087053 4.145403 11.156489 69 C 3.025305 14.059483 9.636172 70 C 2.140761 11.592914 4.166112 71 C 8.163959 11.670942 1.772789 72 C 7.367410 9.937433 12.201835 73 C 6.291249 15.368791 11.203406 74 C 12.250121 17.243869 9.414026 75 C 11.799290 16.367309 2.865202 76 C 5.589645 16.156997 4.694215 77 C 12.472358 10.767716 1.849665 78 C 15.282214 16.090454 4.329586 79 C 16.992607 13.973216 9.752426 80 C 11.257156 12.208072 12.208146 81 C 16.479052 10.444864 11.233578 82 C 15.147271 4.368449 9.379656 83 C 14.603325 5.367154 2.803989 84 C 17.562370 10.812426 4.669900 85 C 9.519725 7.522915 1.762625 86 C 12.597797 2.360816 4.293576 87 C 9.977568 1.916668 9.721603 88 C 11.255015 7.822459 12.227069 89 H 3.175109 7.532164 2.262239 90 H 4.527285 8.714713 2.298487 91 H 2.893119 9.202827 2.847743 92 H 6.604700 3.330996 5.782113 93 H 7.723388 2.443465 4.692386 94 H 5.997443 2.655514 4.229356 95 H 1.910807 7.571628 9.584249 96 H 2.759837 7.999121 8.054651 97 H 2.092863 9.296512 9.098113 98 H 7.893735 3.404586 11.148540 99 H 6.201993 3.725164 11.650636 100 H 7.422321 5.043346 11.685485 101 H 2.950695 14.145456 10.727911 102 H 2.056541 14.298811 9.177738 103 H 3.796793 14.733860 9.248785 104 H 2.238564 10.597058 4.611883 105 H 2.085522 11.522716 3.072768 106 H 1.240479 12.087335 4.552373 107 H 7.582975 12.052011 0.923158 108 H 9.098708 11.218189 1.419159 109 H 8.399511 12.485624 2.466662 110 H 8.349462 9.667479 12.605423 111 H 7.040850 9.163540 11.500857 112 H 6.642940 10.039685 13.018211 113 H 6.814728 14.569222 11.739693 114 H 5.222803 15.130881 11.129789 115 H 6.424469 16.323567 11.728657 116 H 11.899980 17.287186 8.377678 117 H 13.343437 17.154836 9.437476 118 H 11.933231 18.137748 9.963765 119 H 11.225511 17.117653 2.304396 120 H 11.730949 15.391967 2.371233 121 H 12.849768 16.675695 2.923610 122 H 4.591754 15.701295 4.712833 123 H 5.562025 17.103044 4.138260 124 H 5.942603 16.327272 5.717172 125 H 13.097715 11.073069 1.001905 126 H 11.619918 10.176841 1.494276 127 H 13.054202 10.166301 2.555553 128 H 15.300797 16.217618 3.239554 129 H 16.117339 16.639186 4.782808 130 H 14.334459 16.448128 4.745600 131 H 17.690081 14.694888 9.309450 132 H 17.183987 12.973963 9.347446 133 H 17.104028 13.973401 10.843985 134 H 10.570274 11.489687 12.672694 135 H 10.705932 12.825135 11.491146 136 H 11.718501 12.842273 12.975335 137 H 16.815344 11.487403 11.203310 138 H 17.206581 9.834000 11.782978 139 H 15.497892 10.394278 11.716786 140 H 15.457442 4.658188 8.368622 141 H 14.470242 3.505335 9.327628 142 H 16.025301 4.118660 9.989351 143 H 14.077997 4.406074 2.818084 144 H 15.579453 5.246813 2.317489 145 H 13.997618 6.104202 2.266454 146 H 17.665411 11.905388 4.644823 147 H 18.372821 10.344171 4.097579 148 H 17.574136 10.458295 5.706870 149 H 9.439127 6.753541 0.985201 150 H 9.504848 8.518676 1.303690 151 H 8.685309 7.436484 2.466093 152 H 12.659336 2.223531 3.207248 153 H 12.641779 1.384562 4.790671 154 H 13.414274 2.997521 4.648593 155 H 9.929875 1.795874 10.811725 156 H 10.286911 0.971153 9.257860 157 H 9.003804 2.226340 9.327263 158 H 12.078536 7.959073 11.519537 159 H 11.557900 7.153551 13.040217 160 H 10.967467 8.797873 12.634715 ---------------------------------------------------------------------- Energy is -20.839081214 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.144 4.544 Dihedral: 7 39 9 40 -5.299 -5.496 Dihedral: 40 9 31 10 5.814 5.258 Dihedral: 10 31 23 28 -5.104 -5.341 Dihedral: 28 23 12 14 5.443 4.829 Dihedral: 14 12 6 13 -5.005 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 303 -18979.0214913 -0.0000849 0.001070 0.036216 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623653Ha -20.4412432Ha 1.46E-02 282.8m 1 Ef -18978.617184Ha -20.4347738Ha 1.14E-02 282.9m 2 Ef -18978.624860Ha -20.4424497Ha 2.49E-03 282.9m 3 Ef -18978.624173Ha -20.4417632Ha 1.24E-03 283.0m 4 Ef -18978.624060Ha -20.4416502Ha 8.35E-04 283.0m 5 Ef -18978.624021Ha -20.4416111Ha 5.68E-04 283.1m 6 Ef -18978.624018Ha -20.4416077Ha 9.13E-05 283.1m 7 Ef -18978.624038Ha -20.4416281Ha 3.81E-05 283.2m 8 Ef -18978.624042Ha -20.4416320Ha 1.83E-05 283.2m 9 Ef -18978.624043Ha -20.4416334Ha 1.05E-05 283.2m 10 Ef -18978.624045Ha -20.4416347Ha 5.05E-06 283.3m 11 Ef -18978.624046Ha -20.4416355Ha 2.31E-06 283.3m 12 Ef -18978.624046Ha -20.4416361Ha 9.53E-07 283.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16955Ha -4.614eV Energy of Lowest Unoccupied Molecular Orbital: -0.11549Ha -3.143eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.681214 21.023594 17.693852 -0.000065 0.000186 0.000324 df S 14.240304 21.858848 21.511144 -0.000008 0.000297 0.000062 df Au 15.879818 18.709390 8.768709 0.000158 -0.000038 -0.000315 df S 13.565004 19.579524 4.892930 -0.000403 -0.000448 -0.000005 df Au 18.056434 24.277213 13.290450 -0.000252 0.000212 0.000388 df Au 21.878867 26.624816 16.146575 -0.000265 0.001055 -0.000444 df Au 13.718858 25.268030 10.373789 0.000435 0.001118 -0.000083 df Au 14.655259 15.455605 13.187663 -0.000460 0.000433 -0.000488 df Au 10.695145 17.652383 15.969924 -0.001037 -0.000809 -0.000456 df Au 16.063134 11.188360 10.374627 -0.001450 -0.000508 0.000359 df Au 23.360352 22.527412 13.350167 -0.000329 0.000503 0.000552 df Au 27.334340 20.233953 15.851348 -0.002228 0.001150 0.000247 df Au 22.033419 26.890606 10.780849 0.000927 -0.001514 0.000435 df Au 27.062592 20.279560 10.492015 0.001847 -0.001132 -0.000392 df Au 13.584927 20.924369 13.190467 0.000396 -0.000289 -0.000078 df S 7.763458 15.931959 19.004795 0.000092 0.000150 0.000290 df S 30.201139 19.656156 7.252233 -0.000887 -0.000117 -0.000118 df Au 24.037575 16.908246 13.278804 0.000166 -0.000254 0.000399 df Au 21.853783 19.595373 17.709450 0.000573 -0.000336 0.000121 df S 23.790688 21.277564 21.522831 -0.000171 0.000147 -0.000346 df Au 20.350579 21.668375 8.862747 0.000251 0.000340 -0.000110 df S 22.311590 23.205601 5.000129 -0.000381 -0.000167 0.000173 df Au 24.115106 12.395961 16.077606 0.001622 -0.000174 0.000113 df S 21.021256 30.827035 8.651691 -0.000688 0.000184 0.000056 df S 21.875332 29.809929 19.417734 0.000103 0.000322 0.000723 df Au 19.841952 13.226435 13.250595 -0.000024 0.000083 -0.000259 df S 26.890929 10.789588 19.312172 -0.000023 -0.000554 0.000132 df Au 24.298774 12.198963 10.710363 -0.001609 -0.000648 -0.000263 df S 28.197912 11.123299 8.580896 -0.000013 0.000066 -0.000146 df S 31.015126 18.534484 17.971795 0.000740 0.000064 0.000520 df Au 15.866366 10.890736 15.747960 0.001214 0.000600 0.000697 df S 12.514274 8.540542 17.790433 -0.000335 0.000126 -0.000574 df S 13.826443 8.762495 7.239435 0.000240 0.000073 0.000096 df S 12.641619 28.345783 7.177420 -0.000249 0.000652 -0.000251 df Au 18.008967 15.832914 17.672981 -0.000381 -0.000534 -0.000113 df S 18.468811 13.431833 21.576750 -0.000041 -0.000334 0.000135 df Au 20.656595 16.301744 8.791281 -0.000094 -0.000096 -0.000657 df S 21.038984 13.840093 4.923886 0.000034 0.000343 0.000441 df Au 13.453923 25.473791 15.749131 -0.000242 -0.001845 -0.000277 df Au 10.477492 17.585528 10.611314 0.001369 0.001106 0.000189 df S 7.477508 14.801487 8.552569 -0.000110 -0.000133 -0.000616 df S 13.137721 29.470921 17.948762 0.000692 0.000300 -0.000452 df Au 10.089850 12.227387 18.251319 0.000016 -0.000072 -0.000314 df Au 10.652964 11.759856 8.012230 -0.000139 0.000109 -0.000122 df Au 17.514369 29.672541 18.596234 -0.000093 0.000025 -0.000039 df Au 16.816924 29.592946 8.014266 -0.000023 -0.000196 -0.000008 df Au 28.990575 14.621271 18.501564 0.000017 0.000031 -0.000067 df Au 29.274814 15.393905 8.067387 -0.000266 -0.000097 0.000063 df Au 20.771374 9.954588 7.077930 0.000249 0.000305 0.000065 df S 20.720905 5.862013 8.846160 -0.000055 0.000358 -0.000171 df Au 20.932291 6.379428 13.244771 0.000175 -0.000532 -0.000107 df Au 19.925087 9.827910 19.422625 -0.000503 0.000806 0.000132 df S 21.290573 5.974046 17.644527 -0.000220 -0.000091 0.000270 df Au 25.786076 24.987982 7.126853 0.000272 0.000010 -0.000428 df S 29.336985 27.035535 8.879636 0.000182 0.000074 0.000458 df Au 28.752324 26.916428 13.272114 -0.000125 -0.000413 -0.000181 df Au 26.202109 24.343185 19.387608 -0.000206 0.000107 -0.000033 df S 28.892555 27.446096 17.672301 0.000286 -0.000146 0.000368 df Au 10.305689 21.773177 6.974851 -0.000251 0.000122 -0.000356 df S 6.775146 23.893051 8.669800 0.000206 0.000135 -0.000287 df Au 7.051305 23.400375 13.066081 0.000195 -0.000191 0.000230 df Au 10.426017 22.441948 19.289203 0.000015 0.000125 0.000127 df S 6.448080 23.263523 17.453544 0.000105 -0.000034 -0.000125 df Au 18.929529 18.861341 13.247479 0.000086 0.000015 0.000244 df C 6.841586 15.832441 5.295715 -0.000177 0.000018 0.000670 df C 12.955551 5.880087 8.978211 -0.000052 0.000060 -0.000159 df C 4.829954 15.691985 17.151154 -0.000480 -0.000037 0.000080 df C 13.390461 7.844336 21.087289 -0.000051 -0.000067 0.000224 df C 5.722123 26.573230 18.206253 0.000136 0.000029 -0.000016 df C 4.044838 21.901694 7.870721 -0.000043 -0.000271 0.000054 df C 15.430533 22.066442 3.358308 -0.000229 -0.000566 0.000502 df C 13.915886 18.769813 23.053892 -0.000054 -0.000717 0.000409 df C 11.899448 29.039371 21.175943 -0.000407 -0.000234 0.000547 df C 23.150836 32.592893 17.764338 0.000472 0.000913 -0.000101 df C 22.284473 30.923944 5.408766 -0.000232 0.000418 -0.000019 df C 10.557338 30.534802 8.896049 0.000001 -0.000195 -0.000402 df C 23.575919 20.343628 3.501941 0.000130 0.000151 -0.000039 df C 28.875256 30.408824 8.183797 -0.000362 0.000736 -0.000213 df C 32.113977 26.398077 18.427241 -0.000287 -0.000139 -0.000055 df C 21.266216 23.080889 23.064254 0.000203 -0.000371 -0.000162 df C 31.133251 19.730256 21.233340 -0.000161 -0.000111 -0.000505 df C 28.626671 8.249157 17.694644 -0.000147 0.000075 0.000281 df C 27.592852 10.151563 5.295397 0.000077 0.000019 -0.000190 df C 33.194804 20.434646 8.848525 0.000315 0.000418 -0.000076 df C 17.979559 14.212276 3.333837 0.000157 0.000045 -0.000169 df C 23.813824 4.463376 8.114150 0.000132 0.000007 -0.000010 df C 18.846186 3.618159 18.370745 0.000157 -0.000038 -0.000035 df C 21.276545 14.783188 23.103142 0.000494 0.000329 0.000367 df H 5.995112 14.234221 4.278984 -0.000012 -0.000044 -0.000329 df H 8.571234 16.446998 4.338894 0.000182 0.000086 -0.000297 df H 5.490128 17.399658 5.374558 -0.000364 -0.000085 0.000274 df H 12.487236 6.296567 10.952719 0.000014 0.000085 0.000433 df H 14.597499 4.614532 8.890231 0.000215 -0.000200 -0.000518 df H 11.331789 5.010210 8.024461 -0.000145 -0.000061 -0.000100 df H 3.600120 14.304891 18.079372 0.000288 0.000085 0.000292 df H 5.218930 15.123703 15.198949 0.000264 0.000301 0.000032 df H 3.948035 17.567934 17.174022 0.000026 0.000069 -0.000024 df H 14.929536 6.459359 21.074731 -0.000148 0.000019 0.000161 df H 11.723666 7.034746 22.019436 0.000113 -0.000169 0.000238 df H 14.007223 9.549463 22.084233 -0.000083 0.000227 0.000294 df H 5.579026 26.737527 20.268466 0.000120 -0.000018 0.000002 df H 3.893051 27.029626 17.340483 -0.000159 0.000083 -0.000070 df H 7.182698 27.844897 17.475078 -0.000003 0.000040 -0.000100 df H 4.237547 20.017632 8.706565 -0.000034 -0.000009 0.000131 df H 3.937086 21.773501 5.804128 0.000314 -0.000211 -0.000044 df H 2.341317 22.828481 8.605150 -0.000144 -0.000065 -0.000139 df H 14.333630 22.794370 1.756110 -0.000037 0.000096 0.000013 df H 17.195634 21.211423 2.686334 0.000222 -0.000082 0.000138 df H 15.878054 23.600831 4.673307 0.000037 0.000093 0.000102 df H 15.769769 18.254346 23.816174 -0.000884 0.000356 -0.000507 df H 13.296601 17.311355 21.727502 0.000321 0.000416 0.000719 df H 12.546696 18.964090 24.596229 0.000605 -0.000264 -0.000418 df H 12.902685 27.536928 22.187030 0.000601 0.000033 0.000737 df H 9.884450 28.573493 21.039722 -0.000866 0.000080 -0.000054 df H 12.139037 30.846975 22.165278 -0.000057 0.000142 -0.000113 df H 22.484307 32.664467 15.808523 0.000027 -0.000626 0.000702 df H 25.216220 32.418989 17.803106 -0.000287 0.000202 0.000019 df H 22.557634 34.286790 18.796681 0.000271 -0.000804 -0.000215 df H 21.210297 32.353733 4.354099 -0.000264 0.000415 -0.000567 df H 22.136585 29.083851 4.471498 0.000471 -0.000125 -0.000333 df H 24.275478 31.489035 5.512926 0.000292 0.000158 -0.000083 df H 8.672111 29.670332 8.932511 -0.000528 -0.000107 -0.000033 df H 10.502168 32.326156 7.851793 -0.000036 0.000142 -0.000228 df H 11.232420 30.848849 10.827395 0.000372 -0.000182 -0.000031 df H 24.755171 20.920261 1.896788 -0.000093 -0.000174 -0.000271 df H 21.966919 19.217910 2.836852 -0.000317 -0.000172 0.000263 df H 24.681759 19.215261 4.838876 0.000029 -0.000055 0.000420 df H 28.911499 30.647995 6.124815 -0.000051 -0.000081 0.000079 df H 30.450465 31.448939 9.039404 -0.000327 -0.000260 -0.000160 df H 27.082021 31.077233 8.970204 0.000114 -0.000206 0.000154 df H 33.433239 27.756641 17.584037 -0.000133 -0.000124 0.000048 df H 32.470608 24.506330 17.667899 -0.000235 0.000237 0.000064 df H 32.329642 26.406547 20.489635 0.000186 -0.000202 -0.000178 df H 19.966461 21.725051 23.941592 0.000074 -0.000023 -0.000055 df H 20.229365 24.242466 21.703275 0.000272 -0.000325 0.000156 df H 22.137493 24.282107 24.511242 0.000339 0.000004 -0.000382 df H 31.755899 21.705257 21.183388 0.000020 0.000059 0.000290 df H 32.518601 18.584813 22.267734 0.000076 0.000195 -0.000209 df H 29.280806 19.620165 22.149216 -0.000346 0.000198 -0.000162 df H 29.202827 8.802124 15.783230 0.000335 -0.000281 -0.000321 df H 27.343989 6.621465 17.602096 -0.000260 0.000013 0.000037 df H 30.290241 7.776723 18.840920 0.000117 -0.000292 0.000316 df H 26.588751 8.340932 5.319804 0.000265 0.000333 -0.000328 df H 29.437505 9.912366 4.378227 -0.000001 -0.000373 0.000314 df H 26.459157 11.555246 4.283064 0.000268 0.000154 -0.000270 df H 33.388024 22.500869 8.798572 0.000427 0.000636 -0.000006 df H 34.731870 19.549970 7.774300 -0.000078 0.000088 -0.000416 df H 33.206981 19.768203 10.809383 0.000109 -0.000192 0.000287 df H 17.823437 12.756352 1.867412 -0.000326 0.000210 0.000027 df H 17.950795 16.093170 2.464981 -0.000093 -0.000140 0.000042 df H 16.407360 14.052574 4.667636 0.000420 0.000377 -0.000294 df H 23.930372 4.199125 6.060445 0.000306 -0.000336 0.000044 df H 23.902421 2.619183 9.057712 -0.000086 0.000145 0.000073 df H 25.357392 5.670097 8.781181 -0.000111 0.000100 -0.000106 df H 18.754862 3.385455 20.430487 -0.000308 -0.000424 0.000298 df H 19.431007 1.831319 17.493175 0.000464 -0.000223 -0.000250 df H 17.007404 4.207167 17.623476 -0.000036 0.000227 -0.000006 df H 22.830769 15.037780 21.763432 -0.000358 0.000357 0.000407 df H 21.849833 13.518476 24.639912 -0.000318 0.000583 -0.000260 df H 20.734901 16.627686 23.872456 0.000322 -0.000610 -0.000443 df binding energy -20.8391928Ha -567.06353eV -13077.052kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.0289460Ha Electrostatic = 1.9463423Ha Exchange-correlation = 7.3350453Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3975567Ha ===================== Total DFT-D energy = -18979.0216028Ha Total Energy Binding E Time Iter Ef -18979.021603Ha -20.8391928Ha 283.6m 14 Df binding energy extrapolated to T=0K -20.8391928 Ha -567.06353 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 304 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.827318 11.125207 9.363183 2 S 7.535644 11.567204 11.383207 3 Au 8.403238 9.900583 4.640201 4 S 7.178291 10.361038 2.589227 5 Au 9.555053 12.846948 7.033003 6 Au 11.577798 14.089246 8.544400 7 Au 7.259707 13.371265 5.489573 8 Au 7.755229 8.178754 6.978611 9 Au 5.659627 9.341239 8.450920 10 Au 8.500244 5.920625 5.490016 11 Au 12.361766 11.920993 7.064604 12 Au 14.464710 10.707347 8.388172 13 Au 11.659583 14.229896 5.704980 14 Au 14.320907 10.731481 5.552135 15 Au 7.188834 11.072699 6.980095 16 S 4.108245 8.430830 10.056905 17 S 15.981755 10.401590 3.837716 18 Au 12.720137 8.947459 7.026840 19 Au 11.564524 10.369425 9.371437 20 S 12.589490 11.259602 11.389392 21 Au 10.769063 11.466410 4.689964 22 S 11.806785 12.279875 2.645954 23 Au 12.761164 6.559660 8.507902 24 S 11.123970 16.312964 4.578278 25 S 11.575927 15.774735 10.275422 26 Au 10.499909 6.999128 7.011913 27 S 14.230067 5.709604 10.219562 28 Au 12.858357 6.455413 5.667680 29 S 14.921692 5.886196 4.540815 30 S 16.412498 9.808027 9.510264 31 Au 8.396119 5.763129 8.333461 32 S 6.622269 4.519460 9.414292 33 S 7.316639 4.636913 3.830944 34 S 6.689657 14.999942 3.798127 35 Au 9.529935 8.378417 9.352139 36 S 9.773274 7.107820 11.417924 37 Au 10.930999 8.626511 4.652145 38 S 11.133351 7.323862 2.605608 39 Au 7.119510 13.480149 8.334081 40 Au 5.544450 9.305861 5.615266 41 S 3.956927 7.832610 4.525824 42 S 6.952183 15.595340 9.498076 43 Au 5.339318 6.470454 9.658182 44 Au 5.637306 6.223048 4.239889 45 Au 9.268205 15.702032 9.840703 46 Au 8.899133 15.659913 4.240967 47 Au 15.341152 7.737243 9.790606 48 Au 15.491565 8.146104 4.269078 49 Au 10.991738 5.267741 3.745479 50 S 10.965031 3.102044 4.681186 51 Au 11.076891 3.375848 7.008831 52 Au 10.543902 5.200706 10.278011 53 S 11.266486 3.161329 9.337082 54 Au 13.645404 13.223071 3.771368 55 S 15.524464 14.306589 4.698901 56 Au 15.215074 14.243560 7.023300 57 Au 13.865559 12.881859 10.259480 58 S 15.289282 14.523849 9.351779 59 Au 5.453536 11.521869 3.690932 60 S 3.585253 12.643658 4.587860 61 Au 3.731390 12.382945 6.914272 62 Au 5.517210 11.875767 10.207406 63 S 3.412177 12.310526 9.236018 64 Au 10.017076 9.980992 7.010264 65 C 3.620412 8.378167 2.802372 66 C 6.855782 3.111608 4.751065 67 C 2.555902 8.303841 9.076000 68 C 7.085927 4.151044 11.158913 69 C 3.028017 14.061948 9.634334 70 C 2.140436 11.589877 4.165006 71 C 8.165486 11.677058 1.777140 72 C 7.363970 9.932557 12.199594 73 C 6.296917 15.366973 11.205826 74 C 12.250895 17.247416 9.400483 75 C 11.792435 16.364246 2.862196 76 C 5.586703 16.158321 4.707586 77 C 12.475839 10.765384 1.853147 78 C 15.280127 16.091657 4.330679 79 C 16.993985 13.969261 9.751276 80 C 11.253597 12.213880 12.205078 81 C 16.475007 10.440802 11.236200 82 C 15.148582 4.365266 9.363602 83 C 14.601508 5.371976 2.802204 84 C 17.565934 10.813549 4.682438 85 C 9.514373 7.520813 1.764191 86 C 12.601733 2.361917 4.293823 87 C 9.972972 1.914648 9.721380 88 C 11.259063 7.822926 12.225656 89 H 3.172477 7.532425 2.264341 90 H 4.535702 8.703377 2.296044 91 H 2.905251 9.207502 2.844094 92 H 6.607961 3.332000 5.795929 93 H 7.724664 2.441905 4.704507 94 H 5.996525 2.651289 4.246362 95 H 1.905101 7.569823 9.567192 96 H 2.761739 8.003119 8.042938 97 H 2.089210 9.296550 9.088101 98 H 7.900370 3.418146 11.152267 99 H 6.203897 3.722627 11.652184 100 H 7.412303 5.053358 11.686473 101 H 2.952294 14.148890 10.725610 102 H 2.060114 14.303462 9.176189 103 H 3.800920 14.734885 9.247413 104 H 2.242413 10.592875 4.607316 105 H 2.083416 11.522041 3.071413 106 H 1.238971 12.080312 4.553649 107 H 7.585030 12.062261 0.929293 108 H 9.099538 11.224602 1.421547 109 H 8.402304 12.489022 2.473007 110 H 8.345002 9.659784 12.602977 111 H 7.036258 9.160775 11.497699 112 H 6.639425 10.035364 13.015764 113 H 6.827807 14.571915 11.740870 114 H 5.230626 15.120441 11.133742 115 H 6.423702 16.323516 11.729360 116 H 11.898183 17.285292 8.365510 117 H 13.343849 17.155390 9.420998 118 H 11.936986 18.143788 9.946775 119 H 11.224006 17.120858 2.304090 120 H 11.714176 15.390511 2.366215 121 H 12.846030 16.663279 2.917315 122 H 4.589084 15.700864 4.726882 123 H 5.557508 17.106265 4.154990 124 H 5.943940 16.324508 5.729611 125 H 13.099872 11.070525 1.003737 126 H 11.624393 10.169680 1.501198 127 H 13.061024 10.168278 2.560623 128 H 15.299307 16.218221 3.241112 129 H 16.113692 16.642062 4.783446 130 H 14.331188 16.445363 4.746828 131 H 17.692108 14.688182 9.305072 132 H 17.182706 12.968192 9.349449 133 H 17.108110 13.973743 10.842648 134 H 10.565796 11.496402 12.669345 135 H 10.704919 12.828561 11.484879 136 H 11.714657 12.849537 12.970790 137 H 16.804498 11.485927 11.209766 138 H 17.208103 9.834659 11.783577 139 H 15.494735 10.382544 11.720861 140 H 15.453471 4.657883 8.352125 141 H 14.469816 3.503929 9.314628 142 H 16.028905 4.115265 9.970186 143 H 14.070161 4.413831 2.815119 144 H 15.577657 5.245398 2.316858 145 H 14.001583 6.114773 2.266500 146 H 17.668182 11.906947 4.656004 147 H 18.379314 10.345398 4.113983 148 H 17.572378 10.460883 5.720079 149 H 9.431757 6.750371 0.988192 150 H 9.499152 8.516139 1.304412 151 H 8.682401 7.436302 2.470007 152 H 12.663407 2.222081 3.207049 153 H 12.648616 1.386012 4.793135 154 H 13.418554 3.000486 4.646801 155 H 9.924645 1.791505 10.811348 156 H 10.282446 0.969092 9.256989 157 H 8.999931 2.226337 9.325942 158 H 12.081522 7.957651 11.516712 159 H 11.562434 7.153669 13.038880 160 H 10.972437 8.798992 12.632760 ---------------------------------------------------------------------- Energy is -20.839192800 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.137 4.544 Dihedral: 7 39 9 40 -5.344 -5.496 Dihedral: 40 9 31 10 5.870 5.258 Dihedral: 10 31 23 28 -5.159 -5.341 Dihedral: 28 23 12 14 5.481 4.829 Dihedral: 14 12 6 13 -4.986 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 304 -18979.0216028 -0.0001116 0.000913 0.026742 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623841Ha -20.4414312Ha 1.46E-02 283.7m 1 Ef -18978.617258Ha -20.4348482Ha 1.14E-02 283.8m 2 Ef -18978.624927Ha -20.4425174Ha 2.50E-03 283.8m 3 Ef -18978.624226Ha -20.4418156Ha 1.23E-03 283.9m 4 Ef -18978.624114Ha -20.4417042Ha 8.27E-04 283.9m 5 Ef -18978.624076Ha -20.4416663Ha 5.64E-04 284.0m 6 Ef -18978.624075Ha -20.4416648Ha 9.12E-05 284.0m 7 Ef -18978.624096Ha -20.4416856Ha 3.82E-05 284.1m 8 Ef -18978.624100Ha -20.4416897Ha 1.84E-05 284.1m 9 Ef -18978.624101Ha -20.4416911Ha 1.05E-05 284.2m 10 Ef -18978.624102Ha -20.4416921Ha 5.84E-06 284.2m 11 Ef -18978.624103Ha -20.4416931Ha 2.45E-06 284.2m 12 Ef -18978.624104Ha -20.4416937Ha 1.02E-06 284.3m 13 Ef -18978.624104Ha -20.4416938Ha 6.14E-07 284.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16957Ha -4.614eV Energy of Lowest Unoccupied Molecular Orbital: -0.11549Ha -3.143eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.683460 21.019598 17.693184 -0.000029 0.000126 0.000342 df S 14.240444 21.855363 21.507491 -0.000022 0.000129 -0.000016 df Au 15.883269 18.708224 8.768293 0.000144 -0.000115 -0.000461 df S 13.566115 19.583709 4.896418 -0.000284 -0.000472 0.000125 df Au 18.055528 24.274327 13.289729 -0.000341 0.000080 0.000248 df Au 21.875541 26.626882 16.150978 -0.000297 0.001394 -0.000064 df Au 13.719988 25.270402 10.375701 0.000493 0.001164 0.000048 df Au 14.657484 15.457260 13.187596 -0.000423 0.000489 -0.000527 df Au 10.695206 17.650896 15.969820 -0.000962 -0.000772 -0.000571 df Au 16.062927 11.188122 10.374633 -0.001524 -0.000574 0.000331 df Au 23.358551 22.527261 13.352574 -0.000426 0.000233 0.000552 df Au 27.338816 20.235779 15.850041 -0.001995 0.001070 0.000256 df Au 22.030962 26.891933 10.781054 0.000908 -0.001432 0.000266 df Au 27.063379 20.283784 10.491766 0.001786 -0.001194 -0.000278 df Au 13.585219 20.925830 13.190945 0.000424 -0.000122 -0.000055 df S 7.755930 15.926016 18.999823 -0.000074 0.000072 0.000289 df S 30.209547 19.651646 7.259091 -0.000703 -0.000107 -0.000072 df Au 24.040693 16.913516 13.276255 0.000194 -0.000055 0.000269 df Au 21.857394 19.596678 17.712364 0.000554 -0.000296 0.000098 df S 23.793225 21.279616 21.526683 0.000133 -0.000012 -0.000391 df Au 20.352332 21.671942 8.861884 0.000265 0.000355 -0.000091 df S 22.312584 23.210196 4.997791 -0.000334 0.000072 0.000048 df Au 24.113287 12.399289 16.074789 0.001606 -0.000171 0.000075 df S 21.019664 30.829796 8.654205 -0.000748 0.000196 0.000030 df S 21.869966 29.819658 19.411628 -0.000117 0.000216 0.000685 df Au 19.840346 13.229524 13.250443 -0.000028 0.000220 -0.000118 df S 26.894591 10.786803 19.300933 -0.000239 -0.000319 0.000195 df Au 24.298115 12.203576 10.709536 -0.001493 -0.000576 -0.000238 df S 28.196553 11.121424 8.585514 -0.000137 0.000174 -0.000038 df S 31.014810 18.534164 17.970550 0.000558 0.000145 0.000444 df Au 15.865919 10.884662 15.745045 0.001063 0.000322 0.000700 df S 12.513042 8.540608 17.788101 -0.000239 0.000350 -0.000563 df S 13.820469 8.759265 7.248421 0.000312 -0.000008 0.000154 df S 12.642737 28.353129 7.184294 0.000234 0.000575 -0.000258 df Au 18.014378 15.831198 17.670877 -0.000304 -0.000500 -0.000278 df S 18.470404 13.432224 21.576329 0.000199 -0.000152 0.000302 df Au 20.662453 16.304697 8.792819 -0.000033 0.000041 -0.000393 df S 21.037254 13.835966 4.924243 0.000215 0.000227 0.000417 df Au 13.450417 25.476292 15.747235 -0.000343 -0.001771 -0.000329 df Au 10.476938 17.585750 10.612782 0.001226 0.000989 0.000143 df S 7.475831 14.804665 8.557092 -0.000036 -0.000083 -0.000452 df S 13.135827 29.473625 17.945441 0.000716 0.000165 -0.000137 df Au 10.085379 12.223334 18.245963 0.000152 -0.000253 -0.000294 df Au 10.648377 11.759345 8.023387 -0.000226 0.000248 -0.000077 df Au 17.512254 29.679148 18.583423 -0.000002 0.000003 -0.000198 df Au 16.813728 29.601927 8.021667 -0.000213 -0.000202 -0.000056 df Au 28.996029 14.616145 18.494216 0.000022 -0.000208 -0.000093 df Au 29.276552 15.391400 8.077496 -0.000360 -0.000156 0.000135 df Au 20.770065 9.950176 7.078787 0.000253 0.000223 0.000034 df S 20.723429 5.857594 8.848437 0.000316 0.000002 -0.000066 df Au 20.931421 6.379748 13.246459 0.000078 -0.000424 -0.000007 df Au 19.924142 9.824710 19.423665 -0.000532 0.000661 0.000105 df S 21.290502 5.971476 17.644618 -0.000063 -0.000107 0.000036 df Au 25.786025 24.991207 7.128212 0.000184 0.000104 -0.000364 df S 29.342487 27.032863 8.878164 0.000330 0.000153 0.000233 df Au 28.754493 26.912605 13.271235 -0.000147 -0.000412 -0.000065 df Au 26.204697 24.343083 19.388339 -0.000071 0.000131 -0.000081 df S 28.892110 27.445332 17.670746 0.000189 -0.000119 0.000337 df Au 10.303404 21.774868 6.975603 -0.000398 0.000153 -0.000345 df S 6.773324 23.894340 8.668987 0.000143 -0.000011 -0.000286 df Au 7.049991 23.398607 13.063999 0.000194 -0.000152 0.000027 df Au 10.425503 22.442050 19.288382 -0.000012 0.000210 0.000188 df S 6.447349 23.260126 17.452912 0.000131 -0.000267 -0.000004 df Au 18.933881 18.861178 13.248191 0.000215 -0.000060 0.000282 df C 6.846384 15.830548 5.296008 0.000049 0.000241 -0.000004 df C 12.955358 5.879208 8.994140 -0.000341 -0.000055 0.000117 df C 4.826698 15.690352 17.139794 -0.000385 -0.000275 -0.000094 df C 13.388530 7.848779 21.086209 -0.000104 0.000120 0.000485 df C 5.721955 26.571013 18.204246 -0.000135 0.000234 -0.000180 df C 4.044968 21.903260 7.867942 0.000025 -0.000067 0.000281 df C 15.429681 22.072643 3.362406 -0.000325 -0.000096 0.000410 df C 13.911323 18.768340 23.051714 -0.000015 -0.000521 0.000086 df C 11.906612 29.040422 21.174436 -0.000403 -0.000297 0.000747 df C 23.149045 32.595353 17.748666 0.000254 0.000980 -0.000317 df C 22.274989 30.921286 5.408558 -0.000323 0.000151 -0.000094 df C 10.556013 30.536173 8.911362 -0.000143 0.000254 -0.000123 df C 23.579092 20.345254 3.505357 -0.000107 -0.000121 0.000136 df C 28.878601 30.405870 8.185276 -0.000261 0.000975 -0.000007 df C 32.113504 26.397118 18.426597 -0.000193 -0.000093 -0.000192 df C 21.264605 23.086896 23.062734 -0.000249 0.000289 0.000106 df C 31.132014 19.725043 21.233780 -0.000287 -0.000370 -0.000705 df C 28.628769 8.247319 17.674310 0.000257 -0.000597 -0.000486 df C 27.590989 10.153833 5.297568 -0.000265 0.000303 -0.000480 df C 33.197551 20.433583 8.862580 0.000286 0.000130 0.000010 df C 17.975690 14.208474 3.334538 -0.000348 -0.000143 -0.000268 df C 23.814449 4.463519 8.112684 -0.000618 0.000547 -0.000068 df C 18.844992 3.615561 18.371707 -0.000130 0.000023 0.000274 df C 21.277312 14.781993 23.102613 0.000160 0.000359 -0.000092 df H 5.986895 14.234912 4.287063 -0.000019 0.000037 -0.000157 df H 8.579843 16.429981 4.339258 -0.000082 -0.000052 -0.000013 df H 5.505853 17.406302 5.374003 -0.000281 -0.000279 0.000411 df H 12.489910 6.299965 10.967537 0.000095 0.000096 0.000177 df H 14.599793 4.616746 8.905223 0.000309 -0.000155 -0.000569 df H 11.332086 5.006898 8.043036 0.000009 0.000075 -0.000085 df H 3.592312 14.301783 18.059934 0.000175 0.000110 0.000260 df H 5.222665 15.127816 15.188180 0.000344 0.000382 0.000308 df H 3.945174 17.566910 17.165620 -0.000033 0.000184 0.000046 df H 14.938407 6.476353 21.072473 -0.000116 0.000117 0.000035 df H 11.726890 7.026295 22.017237 0.000040 -0.000269 0.000327 df H 13.992810 9.558601 22.080848 -0.000143 0.000050 0.000024 df H 5.576742 26.735491 20.265641 0.000086 -0.000000 -0.000252 df H 3.894678 27.028674 17.338969 0.000276 0.000027 0.000230 df H 7.183015 27.842876 17.475565 -0.000135 0.000014 -0.000003 df H 4.242211 20.015838 8.694958 0.000017 -0.000032 0.000029 df H 3.933901 21.781311 5.800826 0.000308 -0.000278 -0.000121 df H 2.341210 22.824292 8.608454 -0.000087 -0.000077 -0.000165 df H 14.333727 22.804037 1.762515 0.000226 0.000073 0.000290 df H 17.193381 21.216643 2.689254 0.000077 -0.000082 0.000231 df H 15.878865 23.603596 4.678463 -0.000076 -0.000297 -0.000241 df H 15.764527 18.248786 23.815419 -0.000604 0.000240 -0.000408 df H 13.290137 17.310430 21.725391 0.000296 0.000415 0.000684 df H 12.540480 18.965092 24.593802 0.000313 -0.000232 -0.000146 df H 12.919849 27.544387 22.182479 0.000350 0.000262 0.000419 df H 9.896256 28.559921 21.039834 -0.000379 0.000139 -0.000130 df H 12.134568 30.850089 22.162257 -0.000117 0.000072 -0.000150 df H 22.480234 32.662534 15.794289 0.000150 -0.000656 0.000957 df H 25.214426 32.415406 17.783229 -0.000153 0.000112 -0.000055 df H 22.560699 34.293401 18.777194 0.000185 -0.000775 -0.000189 df H 21.211685 32.362410 4.359080 -0.000116 0.000331 -0.000527 df H 22.109844 29.085663 4.467533 0.000530 0.000184 -0.000258 df H 24.269920 31.470862 5.508667 0.000045 0.000159 -0.000107 df H 8.672216 29.667457 8.947967 -0.000683 -0.000266 -0.000083 df H 10.498523 32.329572 7.871437 0.000034 0.000044 -0.000200 df H 11.237142 30.844153 10.840953 0.000491 -0.000276 -0.000231 df H 24.760046 20.922265 1.901140 0.000071 -0.000067 -0.000247 df H 21.972997 19.214813 2.841662 -0.000256 -0.000254 0.000293 df H 24.687507 19.221589 4.843452 0.000010 0.000024 0.000236 df H 28.915408 30.642904 6.126726 -0.000015 -0.000229 0.000315 df H 30.452302 31.447352 9.039318 -0.000579 -0.000425 -0.000371 df H 27.084483 31.071965 8.970262 0.000236 -0.000299 0.000077 df H 33.431408 27.752877 17.578206 -0.000315 -0.000219 0.000133 df H 32.469231 24.502788 17.673130 -0.000218 0.000183 0.000065 df H 32.331741 26.413037 20.488927 0.000230 -0.000187 -0.000105 df H 19.963646 21.731014 23.937368 0.000135 -0.000020 -0.000174 df H 20.231816 24.245721 21.698000 0.000435 -0.000591 0.000365 df H 22.135705 24.287791 24.508611 0.000310 -0.000210 -0.000646 df H 31.742823 21.704555 21.187219 0.000099 0.000254 0.000346 df H 32.528598 18.587602 22.262977 0.000264 0.000226 -0.000120 df H 29.282447 19.602246 22.155065 -0.000466 0.000248 -0.000049 df H 29.195433 8.805289 15.762920 0.000181 -0.000202 0.000067 df H 27.343153 6.623113 17.588902 -0.000268 0.000442 0.000228 df H 30.295499 7.777816 18.816815 0.000081 -0.000183 0.000413 df H 26.579053 8.346849 5.323707 0.000248 0.000036 -0.000147 df H 29.435623 9.905706 4.380478 0.000317 -0.000500 0.000120 df H 26.464490 11.565540 4.289372 0.000388 0.000244 -0.000046 df H 33.387294 22.500474 8.810028 0.000380 0.000769 -0.000041 df H 34.740344 19.550580 7.794626 0.000044 0.000130 -0.000479 df H 33.201864 19.771017 10.824318 -0.000028 -0.000127 0.000162 df H 17.820224 12.751900 1.869218 -0.000253 0.000261 0.000100 df H 17.946469 16.089714 2.465834 -0.000125 -0.000040 0.000030 df H 16.406223 14.049540 4.670254 0.000691 0.000442 -0.000431 df H 23.929670 4.197140 6.057902 0.000399 -0.000344 -0.000378 df H 23.906886 2.619248 9.059401 -0.000083 -0.000272 0.000411 df H 25.361133 5.670287 8.776069 0.000253 0.000226 -0.000038 df H 18.755362 3.380809 20.430799 -0.000241 -0.000487 0.000148 df H 19.430714 1.829317 17.493050 0.000529 -0.000257 -0.000257 df H 17.006699 4.204825 17.623757 0.000008 0.000222 -0.000071 df H 22.831573 15.033575 21.761518 -0.000247 0.000232 0.000222 df H 21.851200 13.514038 24.639008 -0.000117 0.000096 0.000115 df H 20.736250 16.628148 23.872815 0.000089 -0.000088 -0.000253 df binding energy -20.8393033Ha -567.06654eV -13077.121kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.0548650Ha Electrostatic = 1.9715903Ha Exchange-correlation = 7.3356586Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3976095Ha ===================== Total DFT-D energy = -18979.0217133Ha Total Energy Binding E Time Iter Ef -18979.021713Ha -20.8393033Ha 284.6m 15 Df binding energy extrapolated to T=0K -20.8393033 Ha -567.06654 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 305 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.828507 11.123092 9.362830 2 S 7.535718 11.565360 11.381274 3 Au 8.405064 9.899966 4.639981 4 S 7.178879 10.363253 2.591073 5 Au 9.554574 12.845421 7.032622 6 Au 11.576038 14.090339 8.546730 7 Au 7.260305 13.372521 5.490584 8 Au 7.756407 8.179630 6.978575 9 Au 5.659660 9.340452 8.450865 10 Au 8.500135 5.920499 5.490019 11 Au 12.360813 11.920913 7.065878 12 Au 14.467078 10.708313 8.387481 13 Au 11.658283 14.230598 5.705088 14 Au 14.321323 10.733716 5.552003 15 Au 7.188988 11.073472 6.980347 16 S 4.104261 8.427685 10.054273 17 S 15.986204 10.399203 3.841345 18 Au 12.721787 8.950247 7.025492 19 Au 11.566435 10.370116 9.372979 20 S 12.590832 11.260688 11.391430 21 Au 10.769990 11.468298 4.689507 22 S 11.807311 12.282307 2.644717 23 Au 12.760202 6.561421 8.506412 24 S 11.123127 16.314426 4.579608 25 S 11.573087 15.779884 10.272191 26 Au 10.499059 7.000762 7.011832 27 S 14.232005 5.708130 10.213614 28 Au 12.858009 6.457854 5.667242 29 S 14.920973 5.885204 4.543259 30 S 16.412331 9.807857 9.509605 31 Au 8.395883 5.759915 8.331919 32 S 6.621616 4.519495 9.413058 33 S 7.313478 4.635203 3.835699 34 S 6.690248 15.003830 3.801764 35 Au 9.532798 8.377509 9.351025 36 S 9.774117 7.108027 11.417701 37 Au 10.934100 8.628074 4.652959 38 S 11.132436 7.321678 2.605797 39 Au 7.117654 13.481473 8.333078 40 Au 5.544157 9.305978 5.616043 41 S 3.956040 7.834292 4.528218 42 S 6.951180 15.596771 9.496318 43 Au 5.336953 6.468310 9.655348 44 Au 5.634879 6.222777 4.245793 45 Au 9.267086 15.705529 9.833924 46 Au 8.897441 15.664665 4.244883 47 Au 15.344038 7.734531 9.786717 48 Au 15.492484 8.144778 4.274427 49 Au 10.991045 5.265407 3.745933 50 S 10.966366 3.099705 4.682391 51 Au 11.076431 3.376017 7.009724 52 Au 10.543402 5.199013 10.278561 53 S 11.266448 3.159969 9.337130 54 Au 13.645377 13.224777 3.772087 55 S 15.527375 14.305175 4.698122 56 Au 15.216222 14.241537 7.022835 57 Au 13.866928 12.881805 10.259867 58 S 15.289046 14.523444 9.350956 59 Au 5.452327 11.522764 3.691330 60 S 3.584289 12.644340 4.587430 61 Au 3.730695 12.382010 6.913170 62 Au 5.516939 11.875821 10.206972 63 S 3.411790 12.308728 9.235683 64 Au 10.019378 9.980905 7.010641 65 C 3.622951 8.377165 2.802527 66 C 6.855680 3.111143 4.759494 67 C 2.554179 8.302977 9.069989 68 C 7.084905 4.153395 11.158341 69 C 3.027928 14.060775 9.633272 70 C 2.140505 11.590706 4.163535 71 C 8.165036 11.680339 1.779308 72 C 7.361555 9.931778 12.198442 73 C 6.300708 15.367530 11.205029 74 C 12.249947 17.248718 9.392189 75 C 11.787416 16.362840 2.862086 76 C 5.586001 16.159047 4.715690 77 C 12.477518 10.766245 1.854955 78 C 15.281898 16.090094 4.331462 79 C 16.993735 13.968753 9.750935 80 C 11.252744 12.217059 12.204273 81 C 16.474352 10.438043 11.236433 82 C 15.149692 4.364293 9.352842 83 C 14.600522 5.373177 2.803352 84 C 17.567388 10.812986 4.689876 85 C 9.512326 7.518801 1.764562 86 C 12.602064 2.361993 4.293048 87 C 9.972341 1.913272 9.721889 88 C 11.259469 7.822294 12.225376 89 H 3.168128 7.532791 2.268616 90 H 4.540258 8.694372 2.296237 91 H 2.913572 9.211019 2.843800 92 H 6.609376 3.333798 5.803771 93 H 7.725878 2.443077 4.712441 94 H 5.996682 2.649536 4.256191 95 H 1.900970 7.568178 9.556906 96 H 2.763715 8.005296 8.037239 97 H 2.087696 9.296008 9.083655 98 H 7.905065 3.427139 11.151072 99 H 6.205603 3.718155 11.651020 100 H 7.404676 5.058194 11.684682 101 H 2.951085 14.147813 10.724116 102 H 2.060975 14.302958 9.175387 103 H 3.801088 14.733816 9.247671 104 H 2.244881 10.591925 4.601174 105 H 2.081731 11.526173 3.069665 106 H 1.238915 12.078095 4.555398 107 H 7.585082 12.067377 0.932683 108 H 9.098346 11.227364 1.423092 109 H 8.402734 12.490485 2.475736 110 H 8.342228 9.656842 12.602577 111 H 7.032838 9.160285 11.496582 112 H 6.636136 10.035894 13.014479 113 H 6.836890 14.575862 11.738462 114 H 5.236873 15.113259 11.133801 115 H 6.421337 16.325164 11.727761 116 H 11.896028 17.284269 8.357978 117 H 13.342900 17.153494 9.410479 118 H 11.938608 18.147287 9.936463 119 H 11.224740 17.125450 2.306726 120 H 11.700025 15.391470 2.364117 121 H 12.843089 16.653663 2.915061 122 H 4.589139 15.699342 4.735060 123 H 5.555579 17.108073 4.165385 124 H 5.946439 16.322023 5.736785 125 H 13.102452 11.071586 1.006040 126 H 11.627609 10.168041 1.503743 127 H 13.064066 10.171627 2.563045 128 H 15.301375 16.215526 3.242124 129 H 16.114664 16.641222 4.783401 130 H 14.332491 16.442576 4.746858 131 H 17.691139 14.686190 9.301986 132 H 17.181977 12.966317 9.352218 133 H 17.109221 13.977177 10.842273 134 H 10.564306 11.499557 12.667109 135 H 10.706216 12.830283 11.482087 136 H 11.713711 12.852546 12.969398 137 H 16.797579 11.485556 11.211793 138 H 17.213393 9.836136 11.781060 139 H 15.495604 10.373062 11.723956 140 H 15.449558 4.659558 8.341378 141 H 14.469373 3.504800 9.307646 142 H 16.031688 4.115843 9.957430 143 H 14.065029 4.416962 2.817185 144 H 15.576661 5.241874 2.318049 145 H 14.004405 6.120220 2.269838 146 H 17.667795 11.906738 4.662066 147 H 18.383798 10.345721 4.124738 148 H 17.569670 10.462371 5.727983 149 H 9.430057 6.748015 0.989147 150 H 9.496862 8.514310 1.304863 151 H 8.681799 7.434697 2.471392 152 H 12.663036 2.221031 3.205704 153 H 12.650979 1.386046 4.794029 154 H 13.420534 3.000587 4.644096 155 H 9.924910 1.789047 10.811513 156 H 10.282291 0.968033 9.256923 157 H 8.999558 2.225098 9.326091 158 H 12.081948 7.955425 11.515700 159 H 11.563157 7.151321 13.038401 160 H 10.973151 8.799237 12.632949 ---------------------------------------------------------------------- Energy is -20.839303292 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.135 4.544 Dihedral: 7 39 9 40 -5.406 -5.496 Dihedral: 40 9 31 10 5.907 5.258 Dihedral: 10 31 23 28 -5.209 -5.341 Dihedral: 28 23 12 14 5.535 4.829 Dihedral: 14 12 6 13 -4.998 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 305 -18979.0217133 -0.0001105 0.001034 0.038735 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623733Ha -20.4413228Ha 1.46E-02 284.7m 1 Ef -18978.617216Ha -20.4348059Ha 1.14E-02 284.7m 2 Ef -18978.624908Ha -20.4424984Ha 2.50E-03 284.8m 3 Ef -18978.624218Ha -20.4418075Ha 1.24E-03 284.8m 4 Ef -18978.624103Ha -20.4416932Ha 8.40E-04 284.9m 5 Ef -18978.624063Ha -20.4416530Ha 5.69E-04 284.9m 6 Ef -18978.624059Ha -20.4416492Ha 9.12E-05 285.0m 7 Ef -18978.624080Ha -20.4416696Ha 3.82E-05 285.0m 8 Ef -18978.624084Ha -20.4416736Ha 1.84E-05 285.1m 9 Ef -18978.624085Ha -20.4416750Ha 1.05E-05 285.1m 10 Ef -18978.624086Ha -20.4416761Ha 5.47E-06 285.2m 11 Ef -18978.624087Ha -20.4416771Ha 2.40E-06 285.2m 12 Ef -18978.624088Ha -20.4416776Ha 9.98E-07 285.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16961Ha -4.615eV Energy of Lowest Unoccupied Molecular Orbital: -0.11552Ha -3.143eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.683181 21.013816 17.691906 0.000076 -0.000004 0.000322 df S 14.238056 21.845267 21.505245 -0.000021 -0.000097 0.000032 df Au 15.886717 18.710487 8.768494 0.000170 -0.000117 -0.000589 df S 13.571003 19.593964 4.898685 -0.000136 -0.000382 0.000173 df Au 18.055216 24.271698 13.288237 -0.000395 -0.000035 0.000102 df Au 21.871864 26.629220 16.153232 -0.000391 0.001703 0.000303 df Au 13.720874 25.273483 10.379009 0.000576 0.001180 0.000148 df Au 14.659938 15.458866 13.189079 -0.000309 0.000471 -0.000474 df Au 10.694643 17.649344 15.968855 -0.000932 -0.000788 -0.000566 df Au 16.061746 11.188065 10.375841 -0.001587 -0.000588 0.000309 df Au 23.358266 22.527664 13.354315 -0.000416 -0.000052 0.000485 df Au 27.342203 20.236959 15.851333 -0.001668 0.001004 0.000298 df Au 22.028910 26.893497 10.779073 0.000898 -0.001228 0.000083 df Au 27.063778 20.287267 10.494098 0.001564 -0.001230 -0.000037 df Au 13.583636 20.928264 13.190967 0.000431 0.000057 -0.000086 df S 7.742332 15.922320 18.987907 -0.000146 0.000080 0.000288 df S 30.224237 19.653133 7.271745 -0.000426 -0.000003 -0.000060 df Au 24.043110 16.917284 13.273925 0.000203 0.000032 0.000088 df Au 21.858002 19.599970 17.714474 0.000395 -0.000294 0.000071 df S 23.790768 21.287199 21.530012 0.000305 -0.000080 -0.000283 df Au 20.355974 21.673145 8.862028 0.000214 0.000284 0.000015 df S 22.316963 23.209119 4.994562 -0.000297 0.000315 -0.000186 df Au 24.112076 12.400525 16.071020 0.001561 -0.000149 -0.000020 df S 21.017331 30.829794 8.652232 -0.000639 0.000180 -0.000018 df S 21.872089 29.832919 19.400011 -0.000225 -0.000004 0.000673 df Au 19.839387 13.231641 13.250891 0.000009 0.000339 0.000026 df S 26.902212 10.777939 19.284773 -0.000414 -0.000053 0.000281 df Au 24.296925 12.208688 10.707799 -0.001520 -0.000450 -0.000078 df S 28.196089 11.123785 8.585146 -0.000100 0.000208 0.000129 df S 31.011779 18.533245 17.972422 0.000327 0.000151 0.000024 df Au 15.866787 10.881561 15.744529 0.001033 0.000206 0.000588 df S 12.513296 8.542381 17.791724 -0.000102 0.000254 -0.000338 df S 13.814535 8.748902 7.262291 0.000322 -0.000048 0.000131 df S 12.636457 28.362337 7.196480 0.000637 0.000247 -0.000464 df Au 18.020747 15.829822 17.669674 -0.000230 -0.000392 -0.000431 df S 18.477712 13.432522 21.575895 0.000347 0.000118 0.000486 df Au 20.665982 16.305484 8.795225 0.000013 0.000184 -0.000082 df S 21.029795 13.830673 4.923706 0.000269 0.000135 0.000172 df Au 13.449322 25.478753 15.748800 -0.000462 -0.001617 -0.000339 df Au 10.477241 17.586723 10.611246 0.001040 0.000939 0.000037 df S 7.476556 14.806808 8.558006 -0.000064 -0.000050 -0.000187 df S 13.137153 29.473790 17.948774 0.000558 -0.000033 0.000273 df Au 10.077452 12.221384 18.240484 0.000163 -0.000251 -0.000247 df Au 10.644820 11.753684 8.034411 -0.000194 0.000282 -0.000070 df Au 17.514830 29.686502 18.574268 0.000098 -0.000019 -0.000293 df Au 16.806918 29.611268 8.028548 -0.000356 -0.000175 -0.000100 df Au 29.002890 14.607131 18.484747 -0.000004 -0.000448 -0.000115 df Au 29.282566 15.393747 8.086615 -0.000396 -0.000152 0.000185 df Au 20.766422 9.944375 7.079528 0.000154 0.000134 0.000001 df S 20.730661 5.851791 8.851404 0.000469 -0.000261 0.000030 df Au 20.931766 6.378648 13.249112 -0.000022 -0.000286 0.000058 df Au 19.926954 9.818921 19.425600 -0.000440 0.000416 0.000042 df S 21.286797 5.963900 17.646324 0.000158 -0.000005 -0.000101 df Au 25.787759 24.992235 7.129365 0.000176 0.000147 -0.000257 df S 29.345597 27.035802 8.875438 0.000455 0.000152 -0.000041 df Au 28.758447 26.911941 13.269994 -0.000188 -0.000384 0.000082 df Au 26.206774 24.345479 19.388895 0.000000 0.000121 -0.000089 df S 28.897288 27.443292 17.668969 -0.000040 0.000006 0.000260 df Au 10.303115 21.778364 6.975945 -0.000370 0.000120 -0.000355 df S 6.767750 23.892322 8.666507 0.000068 -0.000028 -0.000206 df Au 7.047344 23.400033 13.061015 0.000230 -0.000110 -0.000119 df Au 10.423198 22.439167 19.287553 -0.000020 0.000218 0.000255 df S 6.446273 23.264106 17.451290 0.000081 -0.000451 0.000046 df Au 18.936995 18.861071 13.248785 0.000300 -0.000115 0.000302 df C 6.856856 15.827723 5.291601 0.000137 0.000041 -0.000447 df C 12.956736 5.874205 9.021112 -0.000313 -0.000195 0.000302 df C 4.821165 15.690801 17.115734 -0.000136 -0.000170 -0.000093 df C 13.386464 7.859985 21.091433 -0.000379 0.000295 0.000406 df C 5.728223 26.577635 18.201563 -0.000147 0.000281 -0.000109 df C 4.043650 21.895924 7.865343 0.000100 0.000083 0.000206 df C 15.434250 22.085056 3.368833 -0.000253 0.000135 0.000290 df C 13.905918 18.759024 23.047388 0.000024 0.000018 -0.000276 df C 11.918457 29.037043 21.178647 -0.000256 -0.000233 0.000642 df C 23.149908 32.600148 17.721807 0.000142 0.000536 -0.000254 df C 22.262558 30.913366 5.403287 -0.000512 0.000097 -0.000013 df C 10.550867 30.538794 8.939076 -0.000469 0.000531 0.000167 df C 23.585202 20.339540 3.510895 -0.000188 -0.000096 0.000263 df C 28.873692 30.408325 8.187292 -0.000189 0.000712 -0.000015 df C 32.118426 26.389050 18.424718 -0.000173 -0.000075 -0.000060 df C 21.256812 23.097908 23.055793 -0.000457 0.000522 0.000194 df C 31.123040 19.717772 21.240582 -0.000245 -0.000511 -0.000474 df C 28.630903 8.240730 17.643703 0.000545 -0.001011 -0.000901 df C 27.588116 10.164315 5.293365 -0.000230 0.000545 -0.000703 df C 33.204134 20.434930 8.887344 0.000205 0.000016 0.000000 df C 17.965411 14.205499 3.339380 -0.000426 -0.000087 -0.000206 df C 23.823618 4.464985 8.113654 -0.000984 0.000735 -0.000048 df C 18.834902 3.611364 18.371091 -0.000305 -0.000113 0.000380 df C 21.284642 14.782668 23.098972 -0.000234 0.000266 -0.000433 df H 5.981640 14.235558 4.290952 -0.000069 0.000012 -0.000006 df H 8.596752 16.408760 4.334531 0.000095 -0.000011 0.000008 df H 5.530452 17.416679 5.366287 -0.000502 -0.000034 0.000509 df H 12.496094 6.301710 10.993708 0.000133 0.000056 0.000046 df H 14.602264 4.613766 8.932095 0.000240 -0.000055 -0.000567 df H 11.332048 4.998115 8.076335 0.000067 0.000152 -0.000098 df H 3.580171 14.300034 18.025062 -0.000072 0.000017 0.000265 df H 5.225304 15.134008 15.164064 0.000362 0.000357 0.000296 df H 3.938791 17.567073 17.143989 -0.000096 0.000181 0.000120 df H 14.951189 6.503121 21.080109 0.000207 -0.000037 -0.000073 df H 11.729560 7.021602 22.018714 -0.000196 -0.000410 0.000381 df H 13.973007 9.577219 22.084404 -0.000113 0.000212 -0.000047 df H 5.581733 26.742691 20.262281 0.000071 0.000027 -0.000459 df H 3.902256 27.040080 17.336389 0.000300 0.000055 0.000317 df H 7.192180 27.847403 17.474909 -0.000157 0.000084 0.000052 df H 4.247228 20.006600 8.687157 0.000042 -0.000142 -0.000010 df H 3.928939 21.777087 5.798226 0.000268 -0.000349 -0.000107 df H 2.338363 22.810460 8.610958 -0.000136 -0.000047 -0.000131 df H 14.339123 22.821253 1.771289 0.000328 0.000069 0.000444 df H 17.196258 21.227585 2.695173 -0.000138 -0.000086 0.000386 df H 15.885085 23.611422 4.688126 -0.000152 -0.000573 -0.000427 df H 15.759630 18.234587 23.811280 -0.000070 0.000057 -0.000210 df H 13.281664 17.301525 21.720249 0.000145 0.000161 0.000465 df H 12.533941 18.956653 24.590421 -0.000074 -0.000177 0.000199 df H 12.943502 27.548268 22.184547 0.000179 0.000271 0.000222 df H 9.913047 28.538463 21.046229 -0.000075 0.000144 -0.000212 df H 12.131044 30.849708 22.165052 -0.000171 0.000171 -0.000134 df H 22.476784 32.662067 15.767676 0.000129 -0.000568 0.000651 df H 25.216002 32.417172 17.749959 0.000115 0.000081 -0.000106 df H 22.567297 34.305360 18.744922 0.000038 -0.000300 0.000032 df H 21.210598 32.366933 4.360092 -0.000040 0.000275 -0.000489 df H 22.076121 29.081611 4.458681 0.000524 0.000170 -0.000336 df H 24.262575 31.445233 5.498506 0.000026 0.000242 -0.000059 df H 8.668886 29.666766 8.977879 -0.000620 -0.000272 -0.000107 df H 10.488475 32.335552 7.905210 0.000035 0.000048 -0.000225 df H 11.239204 30.839646 10.867133 0.000530 -0.000291 -0.000245 df H 24.763431 20.915522 1.903648 0.000212 0.000093 -0.000291 df H 21.980705 19.201169 2.854031 -0.000507 -0.000533 0.000216 df H 24.700297 19.223845 4.850885 0.000143 -0.000060 0.000288 df H 28.911765 30.645932 6.128834 -0.000007 -0.000302 0.000338 df H 30.444336 31.455194 9.042333 -0.000370 -0.000228 -0.000323 df H 27.076004 31.070209 8.970109 -0.000061 -0.000184 0.000143 df H 33.438290 27.739390 17.569352 -0.000210 -0.000079 0.000049 df H 32.469981 24.490220 17.678371 -0.000125 -0.000123 -0.000005 df H 32.338997 26.413485 20.486921 0.000241 -0.000181 -0.000031 df H 19.954474 21.742172 23.928176 0.000180 -0.000049 -0.000253 df H 20.227322 24.253839 21.686310 0.000410 -0.000644 0.000404 df H 22.125371 24.300469 24.501423 0.000359 -0.000283 -0.000729 df H 31.719640 21.702382 21.198464 0.000148 0.000470 0.000370 df H 32.529499 18.588130 22.264979 0.000302 0.000286 -0.000098 df H 29.274977 19.578717 22.163415 -0.000551 0.000265 0.000043 df H 29.185485 8.804736 15.731062 0.000098 -0.000124 0.000194 df H 27.342456 6.619081 17.564048 -0.000338 0.000630 0.000340 df H 30.303045 7.770567 18.778080 0.000132 -0.000159 0.000505 df H 26.563617 8.362839 5.317890 0.000049 -0.000438 -0.000032 df H 29.432240 9.905899 4.376478 0.000576 -0.000581 -0.000028 df H 26.470721 11.587051 4.289880 0.000332 0.000459 0.000004 df H 33.392156 22.501700 8.833407 0.000302 0.000677 -0.000073 df H 34.753477 19.552865 7.827711 0.000141 0.000171 -0.000500 df H 33.198583 19.775446 10.849783 -0.000102 -0.000061 0.000068 df H 17.807884 12.747128 1.875466 -0.000179 0.000108 0.000015 df H 17.936889 16.086598 2.469376 -0.000100 0.000105 -0.000017 df H 16.398078 14.048705 4.678220 0.000639 0.000444 -0.000358 df H 23.935796 4.194779 6.058157 0.000423 -0.000321 -0.000742 df H 23.921981 2.622699 9.065576 -0.000075 -0.000457 0.000643 df H 25.371436 5.674925 8.771375 0.000573 0.000283 0.000004 df H 18.746458 3.374248 20.429979 -0.000172 -0.000517 0.000175 df H 19.417366 1.825171 17.490301 0.000484 -0.000239 -0.000243 df H 16.997635 4.204246 17.622917 -0.000049 0.000183 -0.000161 df H 22.838247 15.030956 21.754988 -0.000023 0.000128 -0.000046 df H 21.861193 13.513813 24.635898 0.000099 -0.000327 0.000457 df H 20.743564 16.631152 23.868419 -0.000179 0.000471 -0.000053 df binding energy -20.8394032Ha -567.06926eV -13077.184kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.1034210Ha Electrostatic = 2.0225034Ha Exchange-correlation = 7.3333176Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3977256Ha ===================== Total DFT-D energy = -18979.0218133Ha Total Energy Binding E Time Iter Ef -18979.021813Ha -20.8394032Ha 285.5m 14 Df binding energy extrapolated to T=0K -20.8394032 Ha -567.06926 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 306 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.828359 11.120032 9.362154 2 S 7.534455 11.560017 11.380086 3 Au 8.406889 9.901163 4.640087 4 S 7.181465 10.368679 2.592273 5 Au 9.554409 12.844030 7.031832 6 Au 11.574092 14.091577 8.547922 7 Au 7.260774 13.374151 5.492335 8 Au 7.757705 8.180479 6.979360 9 Au 5.659361 9.339631 8.450354 10 Au 8.499510 5.920469 5.490659 11 Au 12.360662 11.921126 7.066799 12 Au 14.468871 10.708938 8.388164 13 Au 11.657197 14.231426 5.704040 14 Au 14.321535 10.735559 5.553237 15 Au 7.188151 11.074760 6.980359 16 S 4.097066 8.425729 10.047967 17 S 15.993977 10.399990 3.848042 18 Au 12.723066 8.952241 7.024259 19 Au 11.566757 10.371857 9.374096 20 S 12.589532 11.264701 11.393192 21 Au 10.771917 11.468934 4.689583 22 S 11.809628 12.281737 2.643008 23 Au 12.759561 6.562075 8.504418 24 S 11.121892 16.314424 4.578564 25 S 11.574211 15.786901 10.266044 26 Au 10.498552 7.001883 7.012069 27 S 14.236038 5.703440 10.205063 28 Au 12.857379 6.460559 5.666323 29 S 14.920728 5.886454 4.543064 30 S 16.410727 9.807371 9.510596 31 Au 8.396342 5.758274 8.331646 32 S 6.621751 4.520434 9.414975 33 S 7.310337 4.629719 3.843039 34 S 6.686925 15.008702 3.808213 35 Au 9.536169 8.376781 9.350389 36 S 9.777984 7.108185 11.417472 37 Au 10.935967 8.628491 4.654232 38 S 11.128488 7.318877 2.605513 39 Au 7.117075 13.482775 8.333906 40 Au 5.544317 9.306493 5.615229 41 S 3.956423 7.835425 4.528702 42 S 6.951882 15.596858 9.498082 43 Au 5.332758 6.467278 9.652448 44 Au 5.632996 6.219781 4.251627 45 Au 9.268449 15.709421 9.829079 46 Au 8.893838 15.669608 4.248525 47 Au 15.347669 7.729761 9.781707 48 Au 15.495666 8.146020 4.279252 49 Au 10.989117 5.262337 3.746325 50 S 10.970194 3.096634 4.683961 51 Au 11.076613 3.375435 7.011128 52 Au 10.544890 5.195949 10.279585 53 S 11.264488 3.155960 9.338033 54 Au 13.646294 13.225321 3.772697 55 S 15.529021 14.306730 4.696679 56 Au 15.218315 14.241186 7.022179 57 Au 13.868027 12.883073 10.260161 58 S 15.291786 14.522365 9.350016 59 Au 5.452174 11.524614 3.691511 60 S 3.581339 12.643273 4.586118 61 Au 3.729294 12.382764 6.911592 62 Au 5.515719 11.874296 10.206534 63 S 3.411221 12.310834 9.234825 64 Au 10.021026 9.980849 7.010955 65 C 3.628492 8.375670 2.800195 66 C 6.856409 3.108496 4.773767 67 C 2.551251 8.303214 9.057256 68 C 7.083812 4.159325 11.161106 69 C 3.031245 14.064279 9.631852 70 C 2.139807 11.586824 4.162160 71 C 8.167453 11.686908 1.782710 72 C 7.358695 9.926848 12.196153 73 C 6.306976 15.365741 11.207258 74 C 12.250404 17.251255 9.377976 75 C 11.780838 16.358649 2.859296 76 C 5.583278 16.160434 4.730355 77 C 12.480752 10.763221 1.857886 78 C 15.279300 16.091392 4.332528 79 C 16.996339 13.964484 9.749941 80 C 11.248621 12.222887 12.200600 81 C 16.469604 10.434195 11.240032 82 C 15.150821 4.360806 9.336646 83 C 14.599002 5.378724 2.801128 84 C 17.570871 10.813699 4.702980 85 C 9.506886 7.517227 1.767124 86 C 12.606916 2.362768 4.293561 87 C 9.967001 1.911051 9.721563 88 C 11.263348 7.822651 12.223449 89 H 3.165348 7.533133 2.270674 90 H 4.549205 8.683142 2.293735 91 H 2.926589 9.216510 2.839717 92 H 6.612648 3.334721 5.817620 93 H 7.727185 2.441500 4.726661 94 H 5.996662 2.644889 4.273813 95 H 1.894545 7.567252 9.538452 96 H 2.765112 8.008572 8.024477 97 H 2.084318 9.296095 9.072208 98 H 7.911828 3.441304 11.155113 99 H 6.207016 3.715672 11.651801 100 H 7.394197 5.068046 11.686563 101 H 2.953726 14.151623 10.722337 102 H 2.064985 14.308994 9.174022 103 H 3.805938 14.736211 9.247324 104 H 2.247536 10.587037 4.597046 105 H 2.079105 11.523938 3.068289 106 H 1.237408 12.070776 4.556723 107 H 7.587937 12.076487 0.937326 108 H 9.099868 11.233154 1.426224 109 H 8.406025 12.494626 2.480850 110 H 8.339637 9.649328 12.600386 111 H 7.028354 9.155573 11.493861 112 H 6.632676 10.031429 13.012690 113 H 6.849406 14.577916 11.739557 114 H 5.245759 15.101904 11.137185 115 H 6.419472 16.324962 11.729240 116 H 11.894202 17.284022 8.343895 117 H 13.343733 17.154429 9.392874 118 H 11.942099 18.153615 9.919386 119 H 11.224165 17.127843 2.307262 120 H 11.682180 15.389326 2.359432 121 H 12.839202 16.640101 2.909684 122 H 4.587377 15.698976 4.750889 123 H 5.550262 17.111237 4.183257 124 H 5.947531 16.319638 5.750639 125 H 13.104243 11.068018 1.007367 126 H 11.631688 10.160821 1.510288 127 H 13.070834 10.172821 2.566978 128 H 15.299447 16.217129 3.243240 129 H 16.110449 16.645372 4.784997 130 H 14.328004 16.441646 4.746777 131 H 17.694781 14.679053 9.297301 132 H 17.182374 12.959666 9.354991 133 H 17.113060 13.977415 10.841212 134 H 10.559453 11.505462 12.662245 135 H 10.703838 12.834579 11.475901 136 H 11.708242 12.859254 12.965595 137 H 16.785311 11.484406 11.217744 138 H 17.213870 9.836415 11.782120 139 H 15.491651 10.360611 11.728374 140 H 15.444293 4.659266 8.324520 141 H 14.469005 3.502667 9.294494 142 H 16.035681 4.112007 9.936932 143 H 14.056861 4.425424 2.814106 144 H 15.574871 5.241976 2.315932 145 H 14.007702 6.131603 2.270107 146 H 17.670368 11.907387 4.674437 147 H 18.390748 10.346930 4.142247 148 H 17.567933 10.464715 5.741458 149 H 9.423526 6.745490 0.992454 150 H 9.491793 8.512661 1.306737 151 H 8.677489 7.434255 2.475607 152 H 12.666278 2.219781 3.205839 153 H 12.658967 1.387873 4.797296 154 H 13.425985 3.003041 4.641612 155 H 9.920199 1.785575 10.811080 156 H 10.275228 0.965839 9.255469 157 H 8.994761 2.224791 9.325646 158 H 12.085480 7.954040 11.512244 159 H 11.568445 7.151202 13.036756 160 H 10.977021 8.800826 12.630623 ---------------------------------------------------------------------- Energy is -20.839403236 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.120 4.544 Dihedral: 7 39 9 40 -5.425 -5.496 Dihedral: 40 9 31 10 5.886 5.258 Dihedral: 10 31 23 28 -5.206 -5.341 Dihedral: 28 23 12 14 5.560 4.829 Dihedral: 14 12 6 13 -5.011 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952486 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 306 -18979.0218133 -0.0000999 0.001011 0.025795 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623990Ha -20.4415798Ha 1.46E-02 285.6m 1 Ef -18978.617319Ha -20.4349086Ha 1.14E-02 285.6m 2 Ef -18978.625004Ha -20.4425940Ha 2.51E-03 285.7m 3 Ef -18978.624294Ha -20.4418836Ha 1.22E-03 285.7m 4 Ef -18978.624182Ha -20.4417718Ha 8.20E-04 285.8m 5 Ef -18978.624145Ha -20.4417346Ha 5.57E-04 285.8m 6 Ef -18978.624144Ha -20.4417343Ha 9.10E-05 285.9m 7 Ef -18978.624165Ha -20.4417551Ha 3.84E-05 285.9m 8 Ef -18978.624169Ha -20.4417592Ha 1.84E-05 286.0m 9 Ef -18978.624171Ha -20.4417606Ha 1.05E-05 286.0m 10 Ef -18978.624172Ha -20.4417617Ha 5.99E-06 286.1m 11 Ef -18978.624173Ha -20.4417627Ha 2.47E-06 286.1m 12 Ef -18978.624173Ha -20.4417632Ha 1.04E-06 286.2m 13 Ef -18978.624173Ha -20.4417633Ha 6.20E-07 286.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16967Ha -4.617eV Energy of Lowest Unoccupied Molecular Orbital: -0.11551Ha -3.143eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.682690 21.007183 17.689162 0.000223 -0.000228 0.000258 df S 14.236414 21.840904 21.501383 -0.000092 -0.000217 0.000061 df Au 15.888521 18.712113 8.769107 0.000185 -0.000093 -0.000700 df S 13.573378 19.601363 4.900774 -0.000011 -0.000123 0.000172 df Au 18.054648 24.268178 13.285249 -0.000413 -0.000142 -0.000096 df Au 21.868815 26.630479 16.154807 -0.000457 0.002089 0.000768 df Au 13.720162 25.278564 10.382959 0.000565 0.001333 0.000146 df Au 14.662499 15.458250 13.191667 -0.000096 0.000356 -0.000350 df Au 10.694346 17.644607 15.971149 -0.001059 -0.000911 -0.000346 df Au 16.060094 11.186925 10.374417 -0.001721 -0.000712 0.000205 df Au 23.359058 22.527080 13.354030 -0.000338 -0.000354 0.000410 df Au 27.347582 20.239682 15.849868 -0.001253 0.000948 0.000333 df Au 22.024834 26.893431 10.776247 0.000833 -0.001050 -0.000176 df Au 27.064940 20.288571 10.493813 0.001354 -0.001281 0.000192 df Au 13.579054 20.931409 13.191737 0.000394 0.000249 -0.000155 df S 7.733412 15.917566 18.981577 -0.000152 0.000039 0.000116 df S 30.236420 19.652765 7.278541 0.000001 0.000070 0.000060 df Au 24.044534 16.922961 13.270676 0.000183 0.000076 -0.000198 df Au 21.857459 19.605449 17.717091 0.000148 -0.000275 0.000052 df S 23.791299 21.291770 21.535232 0.000412 -0.000046 0.000027 df Au 20.356956 21.673152 8.861791 0.000109 0.000170 0.000207 df S 22.320113 23.212043 4.992051 -0.000152 0.000501 -0.000504 df Au 24.112337 12.404257 16.068004 0.001562 -0.000147 -0.000084 df S 21.017560 30.830499 8.653651 -0.000380 0.000110 -0.000167 df S 21.871847 29.840739 19.389236 -0.000205 -0.000059 0.000440 df Au 19.838447 13.231616 13.251342 0.000021 0.000404 0.000202 df S 26.906176 10.773270 19.273758 -0.000467 0.000116 0.000188 df Au 24.295238 12.218525 10.706922 -0.001708 -0.000117 0.000207 df S 28.196907 11.125681 8.588243 -0.000066 0.000172 0.000216 df S 31.007885 18.531069 17.972117 -0.000086 0.000105 -0.000456 df Au 15.869592 10.877139 15.740614 0.001169 0.000257 0.000303 df S 12.513117 8.542368 17.792118 0.000016 0.000073 0.000093 df S 13.810329 8.741924 7.270263 0.000274 -0.000094 0.000196 df S 12.634237 28.368037 7.205666 0.000865 -0.000042 -0.000474 df Au 18.028250 15.829154 17.667512 -0.000146 -0.000258 -0.000598 df S 18.480667 13.431396 21.572872 0.000359 0.000422 0.000546 df Au 20.669218 16.305352 8.798860 0.000101 0.000307 0.000352 df S 21.026420 13.825174 4.923463 0.000215 -0.000012 -0.000220 df Au 13.449583 25.483336 15.750384 -0.000551 -0.001373 -0.000291 df Au 10.477875 17.587477 10.611191 0.000893 0.000940 -0.000115 df S 7.476682 14.807894 8.561822 -0.000122 0.000061 0.000088 df S 13.136798 29.476539 17.949073 0.000323 -0.000356 0.000833 df Au 10.069953 12.217621 18.238025 0.000066 -0.000156 -0.000148 df Au 10.642270 11.748684 8.043224 -0.000080 0.000206 -0.000077 df Au 17.515019 29.694221 18.565847 0.000160 -0.000006 -0.000338 df Au 16.803088 29.622243 8.033546 -0.000471 -0.000067 -0.000190 df Au 29.008745 14.599733 18.480186 0.000029 -0.000668 -0.000091 df Au 29.289098 15.395569 8.093314 -0.000360 0.000012 0.000215 df Au 20.762885 9.938220 7.080195 0.000032 -0.000081 -0.000017 df S 20.732856 5.847442 8.855452 0.000581 -0.000431 0.000180 df Au 20.930443 6.381491 13.251101 -0.000138 -0.000140 0.000098 df Au 19.930532 9.812473 19.426641 -0.000243 0.000009 -0.000057 df S 21.286635 5.959438 17.645932 0.000210 0.000124 -0.000143 df Au 25.788972 24.991912 7.133508 0.000253 0.000206 -0.000042 df S 29.348323 27.034526 8.873813 0.000414 0.000225 -0.000375 df Au 28.760417 26.911207 13.269158 -0.000217 -0.000292 0.000277 df Au 26.209414 24.346202 19.390551 0.000123 0.000176 -0.000101 df S 28.897852 27.441652 17.666266 -0.000183 0.000039 0.000073 df Au 10.304074 21.780743 6.978212 -0.000297 0.000073 -0.000353 df S 6.766116 23.891276 8.667236 -0.000148 -0.000198 -0.000021 df Au 7.046854 23.399369 13.059757 0.000263 -0.000075 -0.000317 df Au 10.421149 22.436221 19.286181 -0.000083 0.000158 0.000315 df S 6.445603 23.264538 17.450457 0.000051 -0.000415 0.000073 df Au 18.938463 18.859784 13.248770 0.000365 -0.000226 0.000272 df C 6.863411 15.824643 5.291310 0.000281 0.000182 -0.001062 df C 12.958853 5.870915 9.037200 -0.000272 -0.000356 0.000511 df C 4.818317 15.690671 17.102125 0.000245 -0.000143 -0.000068 df C 13.384898 7.865917 21.091238 -0.000540 0.000340 0.000360 df C 5.730429 26.578362 18.200003 -0.000299 0.000183 -0.000314 df C 4.043874 21.895565 7.864003 0.000067 0.000240 0.000268 df C 15.433957 22.092521 3.370738 -0.000343 0.000237 0.000089 df C 13.902212 18.756565 23.044204 0.000063 0.000670 -0.000564 df C 11.927062 29.037388 21.177482 0.000093 -0.000135 0.000364 df C 23.149444 32.602133 17.705718 -0.000234 -0.000188 -0.000001 df C 22.255167 30.908014 5.403654 -0.000456 -0.000158 -0.000070 df C 10.548098 30.539611 8.955882 -0.000548 0.000711 0.000442 df C 23.588544 20.339887 3.513992 -0.000344 -0.000374 0.000320 df C 28.873878 30.405721 8.188871 -0.000027 0.000205 0.000256 df C 32.119411 26.387206 18.423036 0.000042 -0.000021 -0.000201 df C 21.254576 23.105099 23.052456 -0.000251 0.000524 0.000130 df C 31.119695 19.712664 21.244114 -0.000349 -0.000214 0.000118 df C 28.630925 8.237868 17.625264 0.000676 -0.001065 -0.001065 df C 27.586775 10.169561 5.294581 -0.000180 0.000334 -0.000939 df C 33.208716 20.434754 8.902190 0.000082 -0.000112 0.000074 df C 17.961769 14.201524 3.342096 -0.000193 -0.000132 -0.000066 df C 23.826265 4.464323 8.113915 -0.000834 0.000694 -0.000178 df C 18.831562 3.609550 18.370609 -0.000443 -0.000163 0.000497 df C 21.286971 14.780549 23.096860 -0.000506 0.000117 -0.000583 df H 5.978854 14.235539 4.295343 -0.000069 0.000170 0.000149 df H 8.605636 16.395613 4.335461 -0.000304 -0.000055 0.000279 df H 5.546872 17.420638 5.363232 -0.000251 -0.000276 0.000507 df H 12.497246 6.301443 11.007664 0.000206 -0.000099 -0.000339 df H 14.605251 4.612724 8.951794 0.000039 0.000111 -0.000476 df H 11.335429 4.992895 8.094133 0.000285 0.000413 0.000011 df H 3.570235 14.301472 18.004121 -0.000206 0.000105 0.000117 df H 5.226060 15.134545 15.151546 0.000286 0.000328 0.000483 df H 3.935847 17.566865 17.129928 -0.000204 0.000091 0.000177 df H 14.959835 6.520799 21.080695 0.000295 0.000017 -0.000203 df H 11.731657 7.017735 22.016569 -0.000281 -0.000411 0.000347 df H 13.959544 9.588057 22.081914 -0.000162 0.000193 -0.000237 df H 5.583740 26.745121 20.260881 0.000065 0.000089 -0.000373 df H 3.905051 27.040353 17.335038 0.000512 -0.000047 0.000413 df H 7.194262 27.848743 17.473591 -0.000148 0.000177 0.000077 df H 4.249117 20.004941 8.681396 0.000049 -0.000018 -0.000111 df H 3.926207 21.779016 5.796864 0.000251 -0.000455 -0.000116 df H 2.340552 22.808034 8.614674 0.000119 -0.000096 -0.000126 df H 14.338590 22.829036 1.774612 0.000461 0.000008 0.000691 df H 17.195405 21.234665 2.698068 -0.000330 -0.000060 0.000548 df H 15.885302 23.617890 4.689864 -0.000206 -0.000787 -0.000594 df H 15.756402 18.229116 23.809824 0.000477 -0.000125 -0.000003 df H 13.276241 17.297700 21.716958 -0.000055 -0.000191 0.000166 df H 12.528087 18.955076 24.587173 -0.000450 -0.000141 0.000519 df H 12.958187 27.551861 22.179783 -0.000148 0.000351 -0.000116 df H 9.926026 28.524926 21.046663 0.000371 0.000131 -0.000238 df H 12.126487 30.850866 22.165605 -0.000295 0.000250 -0.000097 df H 22.474373 32.667929 15.751560 0.000177 -0.000358 0.000416 df H 25.216511 32.416711 17.728041 0.000449 0.000056 -0.000178 df H 22.572028 34.311479 18.727540 -0.000110 0.000093 0.000138 df H 21.212779 32.370482 4.365288 0.000142 0.000005 -0.000343 df H 22.051335 29.081199 4.456332 0.000502 0.000607 -0.000189 df H 24.257602 31.426405 5.495815 -0.000418 0.000259 0.000004 df H 8.667991 29.664515 8.997863 -0.000508 -0.000228 -0.000081 df H 10.481175 32.336851 7.924167 0.000069 -0.000099 -0.000131 df H 11.239908 30.839625 10.881954 0.000413 -0.000301 -0.000503 df H 24.768017 20.914197 1.907711 0.000190 0.000072 -0.000057 df H 21.985988 19.199368 2.859018 -0.000254 -0.000411 0.000341 df H 24.704722 19.227630 4.854399 0.000018 0.000120 -0.000024 df H 28.911818 30.643917 6.129717 -0.000031 -0.000327 0.000118 df H 30.443929 31.455055 9.043753 -0.000189 -0.000078 -0.000249 df H 27.074416 31.068108 8.970040 -0.000379 -0.000014 0.000192 df H 33.436855 27.736528 17.564374 -0.000469 -0.000227 0.000126 df H 32.472310 24.486948 17.680762 -0.000041 -0.000160 0.000012 df H 32.340459 26.416551 20.485324 0.000242 -0.000183 0.000041 df H 19.948979 21.749937 23.921680 0.000122 -0.000157 -0.000222 df H 20.228004 24.263046 21.681438 0.000231 -0.000469 0.000331 df H 22.121087 24.306157 24.500319 0.000383 -0.000355 -0.000786 df H 31.705936 21.699306 21.202100 0.000035 0.000173 0.000335 df H 32.533172 18.588402 22.263863 0.000165 0.000378 -0.000105 df H 29.275198 19.561931 22.169371 -0.000128 0.000262 -0.000096 df H 29.175563 8.803074 15.710602 0.000046 -0.000109 0.000319 df H 27.342242 6.616444 17.552391 -0.000362 0.000735 0.000420 df H 30.308253 7.768965 18.752285 0.000136 -0.000158 0.000498 df H 26.555917 8.371960 5.320147 0.000041 -0.000401 0.000073 df H 29.428604 9.907841 4.373874 0.000592 -0.000562 -0.000163 df H 26.472005 11.598040 4.296684 0.000358 0.000522 0.000141 df H 33.393082 22.500971 8.849151 0.000166 0.000361 -0.000077 df H 34.763378 19.555691 7.848481 0.000087 0.000253 -0.000404 df H 33.197466 19.776741 10.863775 -0.000133 0.000113 -0.000337 df H 17.806936 12.743148 1.877491 -0.000058 0.000000 0.000007 df H 17.931121 16.083606 2.472327 -0.000133 0.000348 -0.000155 df H 16.393430 14.041672 4.680546 0.000427 0.000403 -0.000236 df H 23.931810 4.193637 6.058705 0.000314 -0.000140 -0.000597 df H 23.928713 2.624263 9.069149 -0.000084 -0.000308 0.000724 df H 25.375345 5.675225 8.765343 0.000540 0.000085 -0.000116 df H 18.748644 3.372789 20.429104 -0.000019 -0.000384 -0.000020 df H 19.408616 1.822816 17.487657 0.000347 -0.000213 -0.000242 df H 16.993497 4.203910 17.626058 -0.000014 0.000046 -0.000174 df H 22.840255 15.027239 21.750824 0.000188 -0.000015 -0.000307 df H 21.866349 13.510037 24.632889 0.000319 -0.000600 0.000676 df H 20.744154 16.629847 23.867281 -0.000459 0.000935 0.000129 df binding energy -20.8394861Ha -567.07151eV -13077.236kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.1356634Ha Electrostatic = 2.0527829Ha Exchange-correlation = 7.3351949Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3977228Ha ===================== Total DFT-D energy = -18979.0218961Ha Total Energy Binding E Time Iter Ef -18979.021896Ha -20.8394861Ha 286.4m 15 Df binding energy extrapolated to T=0K -20.8394861 Ha -567.07151 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 307 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.828099 11.116523 9.360701 2 S 7.533586 11.557709 11.378042 3 Au 8.407843 9.902024 4.640412 4 S 7.182722 10.372594 2.593378 5 Au 9.554108 12.842167 7.030251 6 Au 11.572478 14.092243 8.548756 7 Au 7.260397 13.376840 5.494425 8 Au 7.759060 8.180154 6.980729 9 Au 5.659204 9.337124 8.451568 10 Au 8.498636 5.919866 5.489905 11 Au 12.361081 11.920817 7.066648 12 Au 14.471717 10.710379 8.387389 13 Au 11.655040 14.231391 5.702545 14 Au 14.322149 10.736249 5.553086 15 Au 7.185726 11.076425 6.980767 16 S 4.092345 8.423213 10.044618 17 S 16.000424 10.399796 3.851638 18 Au 12.723820 8.955245 7.022539 19 Au 11.566469 10.374757 9.375481 20 S 12.589813 11.267119 11.395954 21 Au 10.772437 11.468938 4.689458 22 S 11.811295 12.283284 2.641679 23 Au 12.759699 6.564050 8.502821 24 S 11.122014 16.314798 4.579315 25 S 11.574083 15.791039 10.260342 26 Au 10.498054 7.001869 7.012308 27 S 14.238135 5.700969 10.199233 28 Au 12.856486 6.465765 5.665859 29 S 14.921160 5.887457 4.544703 30 S 16.408666 9.806220 9.510435 31 Au 8.397826 5.755934 8.329574 32 S 6.621657 4.520426 9.415183 33 S 7.308112 4.626027 3.847257 34 S 6.685750 15.011719 3.813074 35 Au 9.540139 8.376427 9.349245 36 S 9.779548 7.107589 11.415872 37 Au 10.937679 8.628421 4.656156 38 S 11.126702 7.315967 2.605385 39 Au 7.117213 13.485201 8.334744 40 Au 5.544652 9.306892 5.615201 41 S 3.956490 7.836000 4.530721 42 S 6.951694 15.598313 9.498241 43 Au 5.328789 6.465286 9.651147 44 Au 5.631647 6.217136 4.256291 45 Au 9.268549 15.713505 9.824623 46 Au 8.891811 15.675416 4.251170 47 Au 15.350767 7.725846 9.779293 48 Au 15.499123 8.146984 4.282797 49 Au 10.987246 5.259079 3.746678 50 S 10.971355 3.094333 4.686103 51 Au 11.075913 3.376940 7.012181 52 Au 10.546783 5.192537 10.280136 53 S 11.264402 3.153599 9.337825 54 Au 13.646936 13.225150 3.774890 55 S 15.530464 14.306055 4.695819 56 Au 15.219357 14.240798 7.021736 57 Au 13.869424 12.883456 10.261038 58 S 15.292085 14.521497 9.348585 59 Au 5.452681 11.525873 3.692711 60 S 3.580474 12.642719 4.586504 61 Au 3.729034 12.382413 6.910926 62 Au 5.514635 11.872737 10.205807 63 S 3.410866 12.311064 9.234384 64 Au 10.021803 9.980168 7.010947 65 C 3.631961 8.374040 2.800040 66 C 6.857530 3.106754 4.782281 67 C 2.549743 8.303145 9.050055 68 C 7.082983 4.162464 11.161002 69 C 3.032412 14.064663 9.631027 70 C 2.139926 11.586634 4.161451 71 C 8.167298 11.690859 1.783718 72 C 7.356734 9.925547 12.194467 73 C 6.311529 15.365924 11.206641 74 C 12.250158 17.252306 9.369462 75 C 11.776927 16.355817 2.859491 76 C 5.581813 16.160866 4.739249 77 C 12.482520 10.763405 1.859525 78 C 15.279398 16.090014 4.333364 79 C 16.996860 13.963508 9.749051 80 C 11.247437 12.226692 12.198834 81 C 16.467834 10.431492 11.241901 82 C 15.150833 4.359292 9.326888 83 C 14.598293 5.381500 2.801771 84 C 17.573296 10.813606 4.710836 85 C 9.504959 7.515123 1.768561 86 C 12.608317 2.362418 4.293699 87 C 9.965233 1.910092 9.721308 88 C 11.264580 7.821530 12.222332 89 H 3.163873 7.533123 2.272998 90 H 4.553907 8.676185 2.294227 91 H 2.935278 9.218605 2.838100 92 H 6.613258 3.334580 5.825005 93 H 7.728766 2.440948 4.737085 94 H 5.998451 2.642126 4.283231 95 H 1.889287 7.568013 9.527370 96 H 2.765512 8.008856 8.017853 97 H 2.082760 9.295985 9.064768 98 H 7.916404 3.450658 11.155423 99 H 6.208125 3.713625 11.650667 100 H 7.387073 5.073781 11.685246 101 H 2.954788 14.152908 10.721597 102 H 2.066464 14.309139 9.173307 103 H 3.807039 14.736920 9.246626 104 H 2.248536 10.586159 4.593997 105 H 2.077659 11.524959 3.067568 106 H 1.238567 12.069492 4.558689 107 H 7.587655 12.080606 0.939084 108 H 9.099416 11.236901 1.427756 109 H 8.406140 12.498049 2.481769 110 H 8.337929 9.646433 12.599616 111 H 7.025484 9.153549 11.492119 112 H 6.629578 10.030594 13.010971 113 H 6.857177 14.579817 11.737036 114 H 5.252627 15.094741 11.137414 115 H 6.417061 16.325575 11.729533 116 H 11.892926 17.287124 8.335366 117 H 13.344003 17.154184 9.381276 118 H 11.944603 18.156853 9.910188 119 H 11.225319 17.129721 2.310011 120 H 11.669064 15.389108 2.358190 121 H 12.836570 16.630138 2.908260 122 H 4.586903 15.697785 4.761464 123 H 5.546399 17.111925 4.193289 124 H 5.947903 16.319627 5.758482 125 H 13.106670 11.067317 1.009517 126 H 11.634484 10.159868 1.512927 127 H 13.073176 10.174824 2.568837 128 H 15.299475 16.216063 3.243707 129 H 16.110233 16.645298 4.785748 130 H 14.327164 16.440535 4.746741 131 H 17.694022 14.677539 9.294666 132 H 17.183607 12.957935 9.356256 133 H 17.113834 13.979037 10.840367 134 H 10.556545 11.509571 12.658808 135 H 10.704199 12.839451 11.473323 136 H 11.705975 12.862264 12.965010 137 H 16.778059 11.482778 11.219668 138 H 17.215813 9.836559 11.781529 139 H 15.491768 10.351728 11.731526 140 H 15.439043 4.658386 8.313693 141 H 14.468891 3.501271 9.288325 142 H 16.038437 4.111159 9.923282 143 H 14.052786 4.430251 2.815301 144 H 15.572947 5.243003 2.314555 145 H 14.008382 6.137419 2.273707 146 H 17.670858 11.907001 4.682769 147 H 18.395987 10.348426 4.153237 148 H 17.567342 10.465400 5.748862 149 H 9.423025 6.743384 0.993526 150 H 9.488741 8.511078 1.308299 151 H 8.675030 7.430533 2.476838 152 H 12.664169 2.219177 3.206128 153 H 12.662529 1.388700 4.799187 154 H 13.428054 3.003200 4.638420 155 H 9.921355 1.784803 10.810616 156 H 10.270597 0.964593 9.254070 157 H 8.992571 2.224613 9.327308 158 H 12.086543 7.952072 11.510041 159 H 11.571174 7.149204 13.035164 160 H 10.977334 8.800136 12.630021 ---------------------------------------------------------------------- Energy is -20.839486094 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.100 4.544 Dihedral: 7 39 9 40 -5.424 -5.496 Dihedral: 40 9 31 10 5.827 5.258 Dihedral: 10 31 23 28 -5.182 -5.341 Dihedral: 28 23 12 14 5.554 4.829 Dihedral: 14 12 6 13 -5.035 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952486 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 307 -18979.0218961 -0.0000829 0.001065 0.049582 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623635Ha -20.4412253Ha 1.46E-02 286.5m 1 Ef -18978.617217Ha -20.4348072Ha 1.14E-02 286.6m 2 Ef -18978.624932Ha -20.4425224Ha 2.50E-03 286.6m 3 Ef -18978.624239Ha -20.4418291Ha 1.25E-03 286.7m 4 Ef -18978.624124Ha -20.4417135Ha 8.43E-04 286.7m 5 Ef -18978.624082Ha -20.4416721Ha 5.64E-04 286.8m 6 Ef -18978.624079Ha -20.4416687Ha 9.13E-05 286.8m 7 Ef -18978.624099Ha -20.4416888Ha 3.85E-05 286.9m 8 Ef -18978.624103Ha -20.4416929Ha 1.86E-05 286.9m 9 Ef -18978.624104Ha -20.4416943Ha 1.05E-05 287.0m 10 Ef -18978.624105Ha -20.4416953Ha 5.94E-06 287.0m 11 Ef -18978.624106Ha -20.4416963Ha 2.50E-06 287.1m 12 Ef -18978.624107Ha -20.4416968Ha 1.04E-06 287.1m 13 Ef -18978.624107Ha -20.4416970Ha 6.20E-07 287.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16974Ha -4.619eV Energy of Lowest Unoccupied Molecular Orbital: -0.11556Ha -3.145eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.680670 21.000001 17.686993 0.000373 -0.000434 0.000191 df S 14.231768 21.829822 21.499594 -0.000123 -0.000151 0.000079 df Au 15.891714 18.715583 8.771297 0.000256 -0.000031 -0.000686 df S 13.578895 19.613762 4.903208 0.000049 0.000099 0.000085 df Au 18.055248 24.266561 13.283397 -0.000330 -0.000166 -0.000209 df Au 21.866912 26.630593 16.154281 -0.000547 0.002175 0.000922 df Au 13.719993 25.281519 10.385700 0.000600 0.001408 0.000095 df Au 14.664020 15.457445 13.195100 0.000053 0.000249 -0.000231 df Au 10.692651 17.642505 15.970449 -0.001172 -0.001015 -0.000134 df Au 16.060775 11.185878 10.375324 -0.001717 -0.000707 0.000153 df Au 23.361751 22.528470 13.354345 -0.000217 -0.000489 0.000349 df Au 27.349803 20.242182 15.853038 -0.000993 0.000991 0.000350 df Au 22.022510 26.893213 10.772482 0.000825 -0.000927 -0.000280 df Au 27.066557 20.290593 10.497422 0.001153 -0.001309 0.000410 df Au 13.575817 20.933554 13.190965 0.000350 0.000360 -0.000277 df S 7.716112 15.916989 18.965075 0.000082 0.000095 0.000099 df S 30.254355 19.658091 7.295138 0.000221 0.000178 0.000102 df Au 24.046686 16.925942 13.268724 0.000190 0.000029 -0.000425 df Au 21.856786 19.610784 17.718002 -0.000048 -0.000283 0.000055 df S 23.786579 21.302202 21.537797 0.000354 0.000057 0.000282 df Au 20.360463 21.672368 8.863207 -0.000017 0.000073 0.000400 df S 22.328110 23.208141 4.990678 -0.000000 0.000632 -0.000686 df Au 24.111994 12.405232 16.063983 0.001567 -0.000133 -0.000142 df S 21.015318 30.828018 8.648715 -0.000151 0.000086 -0.000204 df S 21.877996 29.855030 19.372986 -0.000258 -0.000329 0.000510 df Au 19.837619 13.231023 13.251708 -0.000020 0.000385 0.000288 df S 26.915229 10.760902 19.254096 -0.000453 0.000182 0.000087 df Au 24.292784 12.226454 10.703764 -0.001930 0.000125 0.000448 df S 28.196036 11.130561 8.583770 0.000050 -0.000001 0.000231 df S 31.003108 18.528958 17.977525 -0.000270 -0.000037 -0.000936 df Au 15.872891 10.874988 15.740555 0.001382 0.000340 0.000021 df S 12.512579 8.546417 17.799804 0.000042 -0.000273 0.000479 df S 13.804974 8.727270 7.288316 0.000219 0.000011 0.000160 df S 12.621263 28.378421 7.222416 0.000865 -0.000417 -0.000641 df Au 18.035944 15.828845 17.666548 -0.000092 -0.000120 -0.000673 df S 18.490578 13.431535 21.570152 0.000191 0.000641 0.000456 df Au 20.671787 16.304071 8.801924 0.000195 0.000375 0.000647 df S 21.016124 13.819292 4.923697 0.000101 -0.000066 -0.000535 df Au 13.451017 25.484873 15.753815 -0.000663 -0.001167 -0.000232 df Au 10.480301 17.588324 10.607332 0.000801 0.001029 -0.000223 df S 7.478450 14.808485 8.559422 -0.000309 0.000063 0.000247 df S 13.139200 29.475050 17.954321 0.000054 -0.000561 0.001078 df Au 10.057680 12.217821 18.233729 -0.000093 0.000021 -0.000062 df Au 10.639356 11.738508 8.054498 0.000091 0.000089 -0.000095 df Au 17.519733 29.703062 18.558614 0.000252 0.000003 -0.000294 df Au 16.794161 29.632309 8.039924 -0.000453 0.000048 -0.000226 df Au 29.015519 14.589809 18.471632 0.000025 -0.000742 -0.000055 df Au 29.298856 15.401388 8.101486 -0.000294 0.000220 0.000247 df Au 20.759103 9.931179 7.081806 -0.000095 -0.000236 0.000008 df S 20.743005 5.841091 8.859004 0.000390 -0.000404 0.000248 df Au 20.932381 6.377957 13.254193 -0.000199 -0.000058 0.000122 df Au 19.935404 9.805382 19.428664 -0.000028 -0.000285 -0.000122 df S 21.278557 5.949518 17.648765 0.000119 0.000207 -0.000029 df Au 25.791839 24.991848 7.136210 0.000308 0.000222 0.000112 df S 29.348016 27.040929 8.871352 0.000332 0.000185 -0.000596 df Au 28.765775 26.913395 13.267674 -0.000231 -0.000216 0.000384 df Au 26.211132 24.350643 19.391523 0.000118 0.000162 -0.000068 df S 28.906996 27.438194 17.663839 -0.000303 0.000135 -0.000089 df Au 10.305257 21.785231 6.980453 -0.000148 0.000022 -0.000318 df S 6.758164 23.886795 8.664533 -0.000258 -0.000178 0.000108 df Au 7.043103 23.402375 13.056743 0.000305 -0.000069 -0.000369 df Au 10.417928 22.431063 19.283898 -0.000103 0.000033 0.000342 df S 6.445517 23.274350 17.448057 -0.000020 -0.000213 0.000073 df Au 18.940012 18.859073 13.248634 0.000377 -0.000280 0.000201 df C 6.878188 15.819915 5.284306 0.000152 -0.000185 -0.000672 df C 12.962368 5.864035 9.072651 0.000126 -0.000350 0.000417 df C 4.811498 15.692913 17.068987 0.000466 0.000234 0.000184 df C 13.382210 7.883017 21.100489 -0.000583 0.000250 0.000064 df C 5.741325 26.589665 18.196702 -0.000063 -0.000116 -0.000212 df C 4.042009 21.882169 7.862043 0.000099 0.000288 -0.000029 df C 15.439598 22.106427 3.378378 -0.000275 -0.000072 -0.000005 df C 13.895134 18.743827 23.039219 0.000021 0.000916 -0.000451 df C 11.944085 29.031376 21.185132 0.000506 0.000239 -0.000038 df C 23.152343 32.607152 17.671258 -0.000111 -0.000847 0.000357 df C 22.239566 30.897471 5.394182 -0.000564 0.000046 0.000189 df C 10.541661 30.541869 8.992035 -0.000721 0.000351 0.000343 df C 23.598223 20.332896 3.520167 -0.000282 -0.000292 0.000078 df C 28.864226 30.411180 8.191553 -0.000030 -0.000308 0.000296 df C 32.126915 26.374013 18.419621 -0.000039 -0.000055 0.000011 df C 21.245846 23.117481 23.042298 0.000086 0.000057 -0.000062 df C 31.106233 19.702400 21.255987 -0.000152 -0.000108 0.000374 df C 28.630610 8.231633 17.588956 0.000528 -0.000671 -0.000596 df C 27.582593 10.186062 5.286919 0.000173 0.000254 -0.000744 df C 33.215978 20.438718 8.935007 -0.000041 0.000060 -0.000071 df C 17.949591 14.198076 3.349346 0.000224 0.000075 -0.000003 df C 23.842444 4.466348 8.116729 -0.000272 0.000227 -0.000219 df C 18.816181 3.605818 18.367266 -0.000312 -0.000330 0.000223 df C 21.298818 14.780918 23.092041 -0.000390 0.000012 -0.000299 df H 5.977809 14.235218 4.293633 -0.000223 -0.000072 0.000070 df H 8.627447 16.371720 4.326077 0.000188 0.000179 -0.000057 df H 5.578382 17.431901 5.347372 -0.000491 0.000202 0.000408 df H 12.502932 6.301811 11.042409 0.000135 -0.000224 -0.000219 df H 14.608783 4.606360 8.991241 -0.000120 0.000134 -0.000372 df H 11.337307 4.980108 8.137261 0.000209 0.000422 0.000002 df H 3.555854 14.301724 17.958607 -0.000459 0.000039 0.000037 df H 5.228650 15.140309 15.118458 0.000252 0.000183 0.000206 df H 3.926281 17.567497 17.096631 -0.000298 -0.000083 0.000224 df H 14.972549 6.555065 21.096287 0.000493 -0.000072 -0.000243 df H 11.733206 7.020125 22.021443 -0.000516 -0.000464 0.000331 df H 13.936027 9.613687 22.089756 -0.000184 0.000480 -0.000171 df H 5.593548 26.757622 20.257760 0.000071 0.000107 -0.000257 df H 3.916914 27.056300 17.329784 0.000220 -0.000031 0.000227 df H 7.208811 27.857167 17.471069 -0.000059 0.000312 0.000029 df H 4.255682 19.990728 8.676112 0.000070 -0.000102 -0.000083 df H 3.919730 21.768449 5.795213 0.000213 -0.000491 -0.000055 df H 2.337402 22.787395 8.619378 0.000079 -0.000049 -0.000027 df H 14.343408 22.846064 1.783726 0.000315 0.000042 0.000613 df H 17.200597 21.248634 2.705180 -0.000400 -0.000083 0.000630 df H 15.891482 23.629547 4.700933 -0.000167 -0.000652 -0.000424 df H 15.749507 18.212235 23.803636 0.000715 -0.000207 0.000100 df H 13.265919 17.286750 21.709911 -0.000201 -0.000412 -0.000039 df H 12.521455 18.942509 24.582825 -0.000511 -0.000131 0.000552 df H 12.989347 27.553430 22.185837 -0.000146 0.000025 -0.000055 df H 9.947069 28.498652 21.061193 0.000210 -0.000023 -0.000282 df H 12.128174 30.848339 22.171405 -0.000324 0.000497 -0.000013 df H 22.471431 32.668480 15.716639 0.000052 -0.000164 -0.000263 df H 25.219910 32.420649 17.685871 0.000599 0.000122 -0.000210 df H 22.581835 34.324935 18.686723 -0.000209 0.000683 0.000354 df H 21.205551 32.371657 4.363974 0.000027 -0.000042 -0.000360 df H 22.010578 29.074588 4.443044 0.000375 0.000302 -0.000441 df H 24.247972 31.396579 5.478524 -0.000196 0.000385 0.000114 df H 8.662261 29.666979 9.040012 -0.000329 -0.000029 -0.000031 df H 10.467193 32.344009 7.968040 -0.000017 0.000086 -0.000200 df H 11.240627 30.836496 10.917303 0.000393 -0.000181 -0.000196 df H 24.774572 20.903839 1.911399 0.000031 0.000011 0.000166 df H 21.996926 19.187315 2.871458 -0.000218 -0.000414 0.000368 df H 24.718237 19.227155 4.863017 0.000046 0.000109 -0.000002 df H 28.903275 30.652606 6.132020 -0.000034 -0.000310 -0.000120 df H 30.431208 31.465733 9.049100 0.000149 0.000208 -0.000066 df H 27.061399 31.069578 8.971492 -0.000715 0.000156 0.000305 df H 33.447528 27.716407 17.552706 -0.000304 0.000001 -0.000025 df H 32.473362 24.468666 17.684676 0.000055 -0.000498 -0.000091 df H 32.350869 26.412611 20.481625 0.000235 -0.000153 0.000120 df H 19.936925 21.763945 23.909906 0.000079 -0.000236 -0.000139 df H 20.222440 24.275958 21.667102 -0.000047 -0.000137 0.000058 df H 22.107754 24.320406 24.492435 0.000481 -0.000243 -0.000612 df H 31.675309 21.694687 21.219427 0.000015 0.000397 0.000297 df H 32.528796 18.584346 22.270428 0.000172 0.000243 -0.000052 df H 29.262850 19.531235 22.181269 -0.000284 0.000216 0.000067 df H 29.162912 8.799815 15.670533 0.000126 -0.000107 -0.000047 df H 27.343011 6.608316 17.519269 -0.000415 0.000511 0.000380 df H 30.315754 7.758210 18.702703 0.000219 -0.000281 0.000483 df H 26.537154 8.395838 5.306253 -0.000193 -0.000635 0.000053 df H 29.422905 9.915977 4.365182 0.000674 -0.000524 -0.000261 df H 26.476857 11.625181 4.292110 0.000158 0.000733 -0.000043 df H 33.399398 22.503903 8.881972 0.000054 -0.000021 -0.000078 df H 34.777754 19.559846 7.891893 0.000077 0.000277 -0.000317 df H 33.194449 19.782769 10.897009 -0.000094 0.000170 -0.000398 df H 17.793044 12.738960 1.884965 -0.000015 -0.000138 -0.000060 df H 17.917707 16.079970 2.478458 -0.000130 0.000428 -0.000250 df H 16.381382 14.037098 4.689691 0.000088 0.000316 -0.000024 df H 23.941544 4.192185 6.062606 0.000175 -0.000013 -0.000319 df H 23.952562 2.630425 9.076510 -0.000090 0.000056 0.000578 df H 25.388256 5.684292 8.760563 0.000439 -0.000083 -0.000239 df H 18.734621 3.367194 20.425671 0.000073 -0.000306 0.000006 df H 19.386269 1.818579 17.482269 0.000154 -0.000064 -0.000141 df H 16.978644 4.204758 17.624980 -0.000030 -0.000074 -0.000173 df H 22.850114 15.026042 21.743233 0.000202 -0.000096 -0.000366 df H 21.880906 13.512120 24.627565 0.000349 -0.000432 0.000523 df H 20.755227 16.630399 23.861604 -0.000551 0.000935 0.000151 df binding energy -20.8395694Ha -567.07378eV -13077.288kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.2063028Ha Electrostatic = 2.1257076Ha Exchange-correlation = 7.3329760Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3978724Ha ===================== Total DFT-D energy = -18979.0219794Ha Total Energy Binding E Time Iter Ef -18979.021979Ha -20.8395694Ha 287.4m 15 Df binding energy extrapolated to T=0K -20.8395694 Ha -567.07378 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 308 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.827030 11.112722 9.359554 2 S 7.531127 11.551844 11.377095 3 Au 8.409533 9.903860 4.641570 4 S 7.185642 10.379156 2.594666 5 Au 9.554426 12.841311 7.029271 6 Au 11.571471 14.092303 8.548477 7 Au 7.260307 13.378404 5.495876 8 Au 7.759865 8.179728 6.982546 9 Au 5.658307 9.336012 8.451198 10 Au 8.498996 5.919312 5.490385 11 Au 12.362506 11.921553 7.066815 12 Au 14.472892 10.711701 8.389066 13 Au 11.653810 14.231276 5.700552 14 Au 14.323005 10.737319 5.554996 15 Au 7.184013 11.077560 6.980358 16 S 4.083190 8.422908 10.035886 17 S 16.009915 10.402614 3.860421 18 Au 12.724958 8.956823 7.021506 19 Au 11.566113 10.377580 9.375963 20 S 12.587316 11.272640 11.397312 21 Au 10.774293 11.468523 4.690207 22 S 11.815527 12.281219 2.640953 23 Au 12.759518 6.564566 8.500694 24 S 11.120827 16.313485 4.576703 25 S 11.577337 15.798602 10.251743 26 Au 10.497616 7.001556 7.012502 27 S 14.242926 5.694424 10.188829 28 Au 12.855188 6.469961 5.664188 29 S 14.920700 5.890039 4.542336 30 S 16.406138 9.805102 9.513297 31 Au 8.399572 5.754796 8.329543 32 S 6.621372 4.522569 9.419251 33 S 7.305278 4.618272 3.856810 34 S 6.678885 15.017214 3.821938 35 Au 9.544210 8.376264 9.348735 36 S 9.784792 7.107662 11.414433 37 Au 10.939038 8.627743 4.657777 38 S 11.121254 7.312855 2.605508 39 Au 7.117972 13.486014 8.336560 40 Au 5.545936 9.307340 5.613158 41 S 3.957425 7.836313 4.529451 42 S 6.952965 15.597525 9.501017 43 Au 5.322295 6.465392 9.648874 44 Au 5.630105 6.211751 4.262257 45 Au 9.271044 15.718183 9.820795 46 Au 8.887087 15.680743 4.254545 47 Au 15.354352 7.720595 9.774767 48 Au 15.504287 8.150064 4.287122 49 Au 10.985244 5.255354 3.747530 50 S 10.976726 3.090972 4.687983 51 Au 11.076939 3.375069 7.013817 52 Au 10.549361 5.188784 10.281206 53 S 11.260127 3.148350 9.339324 54 Au 13.648453 13.225116 3.776320 55 S 15.530301 14.309443 4.694517 56 Au 15.222193 14.241955 7.020951 57 Au 13.870334 12.885805 10.261552 58 S 15.296923 14.519667 9.347301 59 Au 5.453307 11.528248 3.693897 60 S 3.576266 12.640347 4.585073 61 Au 3.727050 12.384003 6.909331 62 Au 5.512930 11.870008 10.204599 63 S 3.410821 12.316256 9.233114 64 Au 10.022623 9.979792 7.010875 65 C 3.639780 8.371539 2.796334 66 C 6.859390 3.103114 4.801040 67 C 2.546135 8.304332 9.032519 68 C 7.081561 4.171513 11.165898 69 C 3.038178 14.070645 9.629280 70 C 2.138939 11.579545 4.160414 71 C 8.170283 11.698217 1.787761 72 C 7.352988 9.918806 12.191830 73 C 6.320538 15.362742 11.210689 74 C 12.251692 17.254962 9.351227 75 C 11.768671 16.350237 2.854478 76 C 5.578407 16.162061 4.758380 77 C 12.487642 10.759705 1.862792 78 C 15.274290 16.092903 4.334783 79 C 17.000831 13.956527 9.747244 80 C 11.242817 12.233244 12.193459 81 C 16.460710 10.426061 11.248184 82 C 15.150666 4.355992 9.307675 83 C 14.596080 5.390232 2.797717 84 C 17.577139 10.815704 4.728202 85 C 9.498514 7.513298 1.772397 86 C 12.616878 2.363489 4.295188 87 C 9.957094 1.908117 9.719538 88 C 11.270849 7.821725 12.219782 89 H 3.163320 7.532953 2.272093 90 H 4.565448 8.663541 2.289262 91 H 2.951952 9.224565 2.829708 92 H 6.616267 3.334775 5.843391 93 H 7.730635 2.437581 4.757960 94 H 5.999445 2.635360 4.306053 95 H 1.881677 7.568147 9.503286 96 H 2.766883 8.011907 8.000344 97 H 2.077698 9.296319 9.047148 98 H 7.923132 3.468791 11.163674 99 H 6.208945 3.714890 11.653246 100 H 7.374628 5.087344 11.689395 101 H 2.959978 14.159524 10.719945 102 H 2.072742 14.317577 9.170527 103 H 3.814739 14.741378 9.245292 104 H 2.252010 10.578638 4.591201 105 H 2.074232 11.519367 3.066695 106 H 1.236900 12.058570 4.561178 107 H 7.590204 12.089617 0.943907 108 H 9.102164 11.244293 1.431520 109 H 8.409410 12.504218 2.487626 110 H 8.334280 9.637500 12.596342 111 H 7.020022 9.147754 11.488390 112 H 6.626069 10.023944 13.008671 113 H 6.873666 14.580647 11.740240 114 H 5.263762 15.080837 11.145104 115 H 6.417953 16.324238 11.732602 116 H 11.891369 17.287415 8.316887 117 H 13.345802 17.156268 9.358960 118 H 11.949792 18.163974 9.888588 119 H 11.221494 17.130343 2.309316 120 H 11.647496 15.385609 2.351158 121 H 12.831474 16.614354 2.899110 122 H 4.583871 15.699089 4.783768 123 H 5.539000 17.115713 4.216505 124 H 5.948284 16.317971 5.777188 125 H 13.110139 11.061835 1.011469 126 H 11.640272 10.153490 1.519510 127 H 13.080328 10.174572 2.573398 128 H 15.294954 16.220660 3.244925 129 H 16.103502 16.650949 4.788578 130 H 14.320275 16.441312 4.747509 131 H 17.699670 14.666891 9.288492 132 H 17.184163 12.948261 9.358328 133 H 17.119343 13.976952 10.838409 134 H 10.550166 11.516984 12.652578 135 H 10.701255 12.846284 11.465737 136 H 11.698919 12.869805 12.960839 137 H 16.761852 11.480334 11.228837 138 H 17.213498 9.834412 11.785003 139 H 15.485234 10.335484 11.737822 140 H 15.432348 4.656662 8.292489 141 H 14.469298 3.496970 9.270798 142 H 16.042406 4.105468 9.897044 143 H 14.042857 4.442886 2.807948 144 H 15.569931 5.247309 2.309955 145 H 14.010949 6.151781 2.271287 146 H 17.674200 11.908553 4.700137 147 H 18.403595 10.350625 4.176210 148 H 17.565746 10.468590 5.766449 149 H 9.415674 6.741168 0.997481 150 H 9.481642 8.509154 1.311543 151 H 8.668654 7.428112 2.481677 152 H 12.669319 2.218409 3.208193 153 H 12.675150 1.391961 4.803082 154 H 13.434886 3.007998 4.635891 155 H 9.913934 1.781843 10.808799 156 H 10.258772 0.962350 9.251218 157 H 8.984711 2.225062 9.326738 158 H 12.091760 7.951439 11.506023 159 H 11.578877 7.150306 13.032346 160 H 10.983193 8.800428 12.627017 ---------------------------------------------------------------------- Energy is -20.839569372 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.078 4.544 Dihedral: 7 39 9 40 -5.371 -5.496 Dihedral: 40 9 31 10 5.757 5.258 Dihedral: 10 31 23 28 -5.122 -5.341 Dihedral: 28 23 12 14 5.509 4.829 Dihedral: 14 12 6 13 -5.035 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 308 -18979.0219794 -0.0000833 0.001078 0.021801 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624061Ha -20.4416507Ha 1.46E-02 287.5m 1 Ef -18978.617296Ha -20.4348857Ha 1.14E-02 287.5m 2 Ef -18978.624992Ha -20.4425816Ha 2.51E-03 287.6m 3 Ef -18978.624281Ha -20.4418706Ha 1.21E-03 287.6m 4 Ef -18978.624170Ha -20.4417596Ha 8.12E-04 287.7m 5 Ef -18978.624134Ha -20.4417239Ha 5.55E-04 287.7m 6 Ef -18978.624135Ha -20.4417246Ha 9.10E-05 287.8m 7 Ef -18978.624155Ha -20.4417453Ha 3.84E-05 287.8m 8 Ef -18978.624159Ha -20.4417493Ha 1.83E-05 287.9m 9 Ef -18978.624161Ha -20.4417507Ha 1.05E-05 287.9m 10 Ef -18978.624162Ha -20.4417518Ha 5.80E-06 288.0m 11 Ef -18978.624163Ha -20.4417528Ha 2.43E-06 288.0m 12 Ef -18978.624163Ha -20.4417533Ha 1.02E-06 288.1m 13 Ef -18978.624163Ha -20.4417534Ha 6.13E-07 288.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16976Ha -4.619eV Energy of Lowest Unoccupied Molecular Orbital: -0.11559Ha -3.145eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.678191 20.993276 17.683163 0.000514 -0.000662 0.000083 df S 14.229917 21.823301 21.496987 -0.000124 0.000033 0.000018 df Au 15.891982 18.718374 8.774975 0.000357 0.000024 -0.000533 df S 13.583266 19.622735 4.903688 0.000073 0.000318 -0.000097 df Au 18.055734 24.263949 13.280896 -0.000117 -0.000169 -0.000310 df Au 21.866012 26.628326 16.150791 -0.000619 0.002091 0.000924 df Au 13.717749 25.285466 10.388871 0.000523 0.001583 -0.000075 df Au 14.664450 15.453932 13.198085 0.000200 0.000111 -0.000143 df Au 10.692235 17.637999 15.972941 -0.001330 -0.001146 0.000188 df Au 16.062297 11.184271 10.373761 -0.001678 -0.000709 0.000107 df Au 23.364949 22.528286 13.350994 -0.000087 -0.000520 0.000290 df Au 27.353165 20.246742 15.852363 -0.000812 0.001079 0.000292 df Au 22.018102 26.890269 10.768020 0.000750 -0.000950 -0.000341 df Au 27.069277 20.290747 10.496737 0.001043 -0.001318 0.000501 df Au 13.569206 20.936046 13.191720 0.000241 0.000413 -0.000382 df S 7.707321 15.915257 18.957587 0.000340 0.000100 -0.000036 df S 30.265686 19.660943 7.301471 0.000490 0.000251 0.000226 df Au 24.047462 16.930223 13.266485 0.000198 -0.000033 -0.000650 df Au 21.855361 19.617674 17.718286 -0.000206 -0.000261 0.000113 df S 23.781724 21.309095 21.540830 0.000228 0.000154 0.000490 df Au 20.360143 21.670462 8.863322 -0.000140 0.000005 0.000561 df S 22.333714 23.205658 4.991022 0.000266 0.000675 -0.000698 df Au 24.113353 12.408443 16.061377 0.001622 -0.000132 -0.000084 df S 21.016975 30.826309 8.646631 0.000107 0.000016 -0.000274 df S 21.881326 29.860917 19.360739 -0.000140 -0.000214 0.000370 df Au 19.836927 13.228260 13.251501 -0.000154 0.000281 0.000328 df S 26.918443 10.754452 19.243931 -0.000142 -0.000080 -0.000290 df Au 24.291307 12.237293 10.700083 -0.002161 0.000445 0.000616 df S 28.196370 11.133968 8.581039 0.000110 -0.000188 0.000032 df S 30.998358 18.526601 17.982898 -0.000496 -0.000162 -0.001053 df Au 15.877380 10.870494 15.738324 0.001631 0.000453 -0.000265 df S 12.512542 8.547604 17.804097 0.000005 -0.000486 0.000741 df S 13.803485 8.718707 7.295845 0.000093 -0.000039 0.000221 df S 12.614451 28.383322 7.233350 0.000387 -0.000435 -0.000388 df Au 18.043749 15.829322 17.665547 -0.000036 0.000019 -0.000649 df S 18.496592 13.430567 21.565515 -0.000087 0.000720 0.000152 df Au 20.672049 16.301943 8.804320 0.000302 0.000367 0.000856 df S 21.009220 13.815215 4.924452 -0.000018 -0.000122 -0.000714 df Au 13.453845 25.488027 15.757703 -0.000723 -0.000947 -0.000121 df Au 10.482230 17.588844 10.605385 0.000780 0.001142 -0.000326 df S 7.480287 14.807615 8.558204 -0.000435 0.000116 0.000225 df S 13.139102 29.476522 17.957227 -0.000186 -0.000748 0.001148 df Au 10.050354 12.216247 18.234552 -0.000245 0.000190 0.000055 df Au 10.639590 11.732015 8.060378 0.000248 -0.000043 -0.000077 df Au 17.521485 29.708316 18.555710 0.000304 -0.000002 -0.000170 df Au 16.791299 29.640068 8.042376 -0.000318 0.000198 -0.000279 df Au 29.017209 14.585178 18.470515 0.000044 -0.000692 -0.000012 df Au 29.305779 15.405426 8.104000 -0.000215 0.000457 0.000275 df Au 20.755427 9.926424 7.083369 -0.000211 -0.000389 0.000058 df S 20.745985 5.837553 8.861664 0.000068 -0.000233 0.000255 df Au 20.932587 6.378744 13.255903 -0.000225 0.000039 0.000153 df Au 19.941123 9.800475 19.429377 0.000160 -0.000466 -0.000126 df S 21.275253 5.943458 17.649321 -0.000074 0.000195 0.000124 df Au 25.792650 24.988890 7.140152 0.000212 0.000123 0.000200 df S 29.346789 27.042965 8.870658 0.000224 -0.000036 -0.000587 df Au 28.769073 26.915904 13.266447 -0.000212 -0.000106 0.000375 df Au 26.211566 24.352787 19.393542 0.000098 0.000130 -0.000003 df S 28.911208 27.435491 17.661611 -0.000327 0.000192 -0.000287 df Au 10.308867 21.788817 6.984638 -0.000005 0.000010 -0.000229 df S 6.755550 23.884086 8.665398 -0.000326 -0.000143 0.000263 df Au 7.040748 23.403518 13.057127 0.000319 -0.000088 -0.000373 df Au 10.416325 22.425395 19.281454 -0.000107 -0.000160 0.000346 df S 6.444935 23.280246 17.448045 -0.000109 0.000032 -0.000029 df Au 18.938513 18.857531 13.247665 0.000304 -0.000303 0.000081 df C 6.886548 15.816756 5.282090 -0.000125 -0.000049 -0.000386 df C 12.965571 5.859800 9.086992 0.000429 -0.000165 0.000130 df C 4.807691 15.693498 17.053784 0.000499 0.000383 0.000409 df C 13.382294 7.890438 21.104831 -0.000364 -0.000131 0.000153 df C 5.747412 26.596259 18.195907 0.000267 -0.000343 -0.000095 df C 4.041353 21.876085 7.862845 0.000049 0.000029 -0.000196 df C 15.442700 22.115469 3.379667 -0.000137 -0.000463 -0.000011 df C 13.892088 18.735819 23.036480 0.000017 0.000649 -0.000027 df C 11.952599 29.028469 21.188765 0.000515 0.000360 -0.000205 df C 23.153777 32.610319 17.656480 -0.000119 -0.001047 0.000703 df C 22.235035 30.890538 5.390572 -0.000146 0.000096 0.000029 df C 10.539089 30.541875 9.006894 -0.000380 -0.000110 0.000091 df C 23.603688 20.330230 3.522297 -0.000131 -0.000127 -0.000158 df C 28.859109 30.413566 8.192632 -0.000147 -0.000607 0.000192 df C 32.130626 26.367986 18.417319 0.000031 -0.000255 0.000119 df C 21.240037 23.125774 23.037995 0.000419 -0.000544 -0.000360 df C 31.100542 19.697811 21.263264 -0.000114 0.000556 0.000878 df C 28.628312 8.230121 17.575375 0.000293 0.000128 0.000168 df C 27.579667 10.194233 5.285031 0.000412 -0.000370 -0.000531 df C 33.220452 20.440254 8.949329 -0.000123 0.000165 -0.000214 df C 17.942629 14.194890 3.352821 0.000578 0.000361 -0.000005 df C 23.850171 4.466246 8.119406 0.000635 -0.000427 -0.000128 df C 18.808200 3.605859 18.364331 -0.000036 -0.000313 -0.000143 df C 21.306099 14.779917 23.089336 -0.000011 0.000098 0.000316 df H 5.983729 14.235079 4.289642 -0.000162 0.000094 0.000043 df H 8.636686 16.364491 4.324125 -0.000093 0.000243 -0.000061 df H 5.593507 17.432534 5.337665 -0.000044 -0.000145 0.000150 df H 12.501992 6.299179 11.055780 0.000041 -0.000353 -0.000138 df H 14.611519 4.601150 9.011897 -0.000169 0.000038 -0.000225 df H 11.341038 4.973703 8.152948 0.000204 0.000542 0.000066 df H 3.547036 14.304259 17.938087 -0.000441 0.000212 -0.000192 df H 5.227851 15.138505 15.104343 0.000166 0.000054 0.000154 df H 3.921993 17.567484 17.078897 -0.000381 -0.000263 0.000252 df H 14.975547 6.568551 21.105211 0.000092 0.000334 -0.000188 df H 11.735297 7.027353 22.026464 -0.000217 -0.000209 0.000183 df H 13.929831 9.623950 22.090557 -0.000362 0.000189 -0.000356 df H 5.599185 26.766916 20.257304 0.000022 0.000156 -0.000050 df H 3.922415 27.062699 17.327580 -0.000084 -0.000064 0.000017 df H 7.215640 27.862174 17.467855 0.000008 0.000393 -0.000051 df H 4.257119 19.985730 8.677301 0.000037 0.000119 -0.000114 df H 3.915051 21.762786 5.796516 0.000118 -0.000500 0.000030 df H 2.338528 22.781069 8.623644 0.000225 -0.000033 -0.000017 df H 14.343452 22.854841 1.785983 0.000099 0.000087 0.000439 df H 17.203040 21.258032 2.704679 -0.000442 -0.000092 0.000647 df H 15.895163 23.639315 4.702610 -0.000120 -0.000426 -0.000223 df H 15.745645 18.203634 23.800594 0.000521 -0.000129 0.000042 df H 13.262050 17.281124 21.704975 -0.000227 -0.000342 -0.000097 df H 12.518567 18.935279 24.578905 -0.000313 -0.000134 0.000339 df H 13.000703 27.550085 22.184462 -0.000393 0.000086 -0.000205 df H 9.958289 28.489996 21.069482 0.000750 0.000054 -0.000185 df H 12.131831 30.843231 22.179220 -0.000462 0.000370 0.000006 df H 22.470784 32.676535 15.702321 0.000070 0.000046 -0.000366 df H 25.220941 32.422892 17.667667 0.000467 0.000150 -0.000201 df H 22.586840 34.328868 18.671696 -0.000167 0.000576 0.000165 df H 21.202863 32.366082 4.362678 0.000134 -0.000404 -0.000205 df H 21.994186 29.069659 4.441035 0.000231 0.000633 -0.000295 df H 24.243695 31.383169 5.470845 -0.000677 0.000361 0.000182 df H 8.659808 29.668089 9.059260 -0.000164 0.000144 0.000043 df H 10.460294 32.344350 7.984554 -0.000021 -0.000047 -0.000063 df H 11.237433 30.840148 10.931561 0.000178 -0.000063 -0.000286 df H 24.778985 20.898532 1.912986 -0.000175 -0.000123 0.000373 df H 22.002486 19.184053 2.875176 -0.000141 -0.000349 0.000384 df H 24.723318 19.226000 4.866561 -0.000001 0.000161 0.000009 df H 28.897986 30.658122 6.133103 -0.000037 -0.000219 -0.000222 df H 30.425636 31.470344 9.051284 0.000442 0.000454 0.000087 df H 27.055254 31.070818 8.972938 -0.000897 0.000271 0.000361 df H 33.450804 27.709869 17.549095 -0.000360 0.000008 -0.000019 df H 32.476920 24.462457 17.683225 0.000111 -0.000432 -0.000097 df H 32.355081 26.409223 20.478902 0.000229 -0.000100 0.000025 df H 19.928421 21.773958 23.905094 0.000053 -0.000285 0.000006 df H 20.218687 24.287441 21.661621 -0.000308 0.000250 -0.000223 df H 22.099094 24.328647 24.491432 0.000562 -0.000070 -0.000327 df H 31.665217 21.688787 21.227053 -0.000226 -0.000375 0.000248 df H 32.522495 18.580481 22.277237 -0.000201 0.000386 -0.000111 df H 29.259527 19.520639 22.187717 0.000380 0.000163 -0.000159 df H 29.155792 8.795368 15.654162 0.000194 -0.000210 -0.000193 df H 27.345134 6.602156 17.507046 -0.000382 0.000202 0.000286 df H 30.317654 7.755338 18.680903 0.000038 -0.000328 0.000245 df H 26.532095 8.407275 5.300539 -0.000010 -0.000010 -0.000063 df H 29.415615 9.927814 4.356599 0.000187 -0.000309 -0.000236 df H 26.472555 11.633890 4.293474 0.000272 0.000502 -0.000034 df H 33.402416 22.504432 8.897923 -0.000062 -0.000418 -0.000074 df H 34.785431 19.562515 7.911680 -0.000139 0.000350 -0.000100 df H 33.195667 19.783905 10.910519 0.000001 0.000238 -0.000620 df H 17.787853 12.736265 1.887428 0.000024 -0.000182 -0.000067 df H 17.908813 16.076579 2.481832 -0.000122 0.000360 -0.000329 df H 16.373154 14.029297 4.692669 -0.000192 0.000183 0.000148 df H 23.943922 4.193543 6.066426 -0.000012 0.000128 0.000185 df H 23.964104 2.632368 9.078023 -0.000080 0.000651 0.000198 df H 25.392392 5.687857 8.759842 0.000073 -0.000377 -0.000430 df H 18.728847 3.368378 20.422942 0.000175 -0.000196 -0.000016 df H 19.370728 1.816315 17.480290 -0.000065 0.000012 -0.000010 df H 16.970073 4.207241 17.625337 -0.000072 -0.000201 -0.000131 df H 22.855057 15.025424 21.738855 0.000023 -0.000185 -0.000276 df H 21.890162 13.512593 24.622848 0.000272 0.000026 0.000118 df H 20.761188 16.627263 23.859331 -0.000471 0.000496 0.000029 df binding energy -20.8396354Ha -567.07557eV -13077.330kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.2334302Ha Electrostatic = 2.1500587Ha Exchange-correlation = 7.3356958Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3978820Ha ===================== Total DFT-D energy = -18979.0220455Ha Total Energy Binding E Time Iter Ef -18979.022045Ha -20.8396354Ha 288.3m 15 Df binding energy extrapolated to T=0K -20.8396354 Ha -567.07557 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 309 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.825719 11.109163 9.357527 2 S 7.530148 11.548393 11.375716 3 Au 8.409675 9.905337 4.643517 4 S 7.187955 10.383904 2.594920 5 Au 9.554683 12.839929 7.027948 6 Au 11.570995 14.091103 8.546631 7 Au 7.259120 13.380492 5.497554 8 Au 7.760093 8.177869 6.984126 9 Au 5.658087 9.333627 8.452516 10 Au 8.499801 5.918461 5.489558 11 Au 12.364198 11.921456 7.065042 12 Au 14.474672 10.714114 8.388709 13 Au 11.651478 14.229718 5.698191 14 Au 14.324444 10.737401 5.554634 15 Au 7.180515 11.078879 6.980758 16 S 4.078539 8.421991 10.031923 17 S 16.015911 10.404123 3.863772 18 Au 12.725369 8.959088 7.020321 19 Au 11.565359 10.381226 9.376113 20 S 12.584746 11.276288 11.398916 21 Au 10.774124 11.467515 4.690268 22 S 11.818492 12.279905 2.641135 23 Au 12.760237 6.566266 8.499315 24 S 11.121704 16.312580 4.575600 25 S 11.579099 15.801717 10.245262 26 Au 10.497250 7.000094 7.012392 27 S 14.244627 5.691011 10.183450 28 Au 12.854406 6.475697 5.662240 29 S 14.920876 5.891842 4.540890 30 S 16.403624 9.803855 9.516140 31 Au 8.401948 5.752418 8.328362 32 S 6.621352 4.523197 9.421523 33 S 7.304490 4.613741 3.860795 34 S 6.675280 15.019807 3.827724 35 Au 9.548341 8.376516 9.348205 36 S 9.787975 7.107150 11.411979 37 Au 10.939177 8.626617 4.659046 38 S 11.117601 7.310697 2.605908 39 Au 7.119468 13.487683 8.338617 40 Au 5.546957 9.307615 5.612128 41 S 3.958398 7.835853 4.528806 42 S 6.952913 15.598304 9.502555 43 Au 5.318418 6.464559 9.649309 44 Au 5.630228 6.208315 4.265368 45 Au 9.271971 15.720964 9.819259 46 Au 8.885573 15.684849 4.255842 47 Au 15.355246 7.718144 9.774176 48 Au 15.507950 8.152200 4.288452 49 Au 10.983299 5.252837 3.748357 50 S 10.978302 3.089100 4.689391 51 Au 11.077048 3.375486 7.014722 52 Au 10.552388 5.186188 10.281584 53 S 11.258379 3.145143 9.339618 54 Au 13.648883 13.223551 3.778406 55 S 15.529652 14.310521 4.694150 56 Au 15.223938 14.243283 7.020302 57 Au 13.870563 12.886940 10.262621 58 S 15.299153 14.518237 9.346122 59 Au 5.455217 11.530145 3.696111 60 S 3.574883 12.638914 4.585531 61 Au 3.725803 12.384608 6.909534 62 Au 5.512082 11.867008 10.203306 63 S 3.410513 12.319375 9.233108 64 Au 10.021830 9.978976 7.010363 65 C 3.644204 8.369867 2.795162 66 C 6.861085 3.100873 4.808629 67 C 2.544120 8.304641 9.024474 68 C 7.081605 4.175440 11.168196 69 C 3.041400 14.074134 9.628859 70 C 2.138592 11.576326 4.160839 71 C 8.171925 11.703002 1.788443 72 C 7.351376 9.914568 12.190380 73 C 6.325043 15.361204 11.212611 74 C 12.252451 17.256637 9.343407 75 C 11.766274 16.346569 2.852568 76 C 5.577046 16.162064 4.766243 77 C 12.490534 10.758295 1.863920 78 C 15.271583 16.094166 4.335354 79 C 17.002795 13.953337 9.746026 80 C 11.239743 12.237633 12.191182 81 C 16.457698 10.423633 11.252035 82 C 15.149450 4.355193 9.300488 83 C 14.594531 5.394556 2.796718 84 C 17.579506 10.816517 4.735781 85 C 9.494830 7.511612 1.774236 86 C 12.620967 2.363435 4.296605 87 C 9.952871 1.908138 9.717985 88 C 11.274702 7.821195 12.218350 89 H 3.166453 7.532879 2.269981 90 H 4.570337 8.659716 2.288228 91 H 2.959957 9.224899 2.824571 92 H 6.615769 3.333382 5.850467 93 H 7.732083 2.434824 4.768890 94 H 6.001419 2.631970 4.314354 95 H 1.877011 7.569488 9.492427 96 H 2.766460 8.010952 7.992874 97 H 2.075429 9.296312 9.037763 98 H 7.924718 3.475928 11.168397 99 H 6.210052 3.718715 11.655903 100 H 7.371349 5.092775 11.689819 101 H 2.962961 14.164442 10.719704 102 H 2.075653 14.320964 9.169360 103 H 3.818352 14.744028 9.243591 104 H 2.252770 10.575993 4.591830 105 H 2.071756 11.516371 3.067384 106 H 1.237496 12.055223 4.563436 107 H 7.590228 12.094261 0.945102 108 H 9.103457 11.249266 1.431254 109 H 8.411358 12.509387 2.488514 110 H 8.332236 9.632948 12.594732 111 H 7.017975 9.144777 11.485778 112 H 6.624541 10.020118 13.006597 113 H 6.879676 14.578877 11.739512 114 H 5.269700 15.076256 11.149490 115 H 6.419888 16.321535 11.736738 116 H 11.891027 17.291678 8.309310 117 H 13.346347 17.157456 9.349327 118 H 11.952441 18.166054 9.880636 119 H 11.220072 17.127393 2.308630 120 H 11.638822 15.383001 2.350094 121 H 12.829211 16.607258 2.895046 122 H 4.582573 15.699676 4.793954 123 H 5.535349 17.115893 4.225244 124 H 5.946593 16.319903 5.784733 125 H 13.112474 11.059027 1.012309 126 H 11.643214 10.151764 1.521478 127 H 13.083016 10.173961 2.575273 128 H 15.292156 16.223580 3.245498 129 H 16.100553 16.653389 4.789733 130 H 14.317024 16.441969 4.748274 131 H 17.701403 14.663431 9.286581 132 H 17.186046 12.944975 9.357560 133 H 17.121571 13.975159 10.836968 134 H 10.545666 11.522282 12.650031 135 H 10.699268 12.852360 11.462836 136 H 11.694337 12.874165 12.960308 137 H 16.756511 11.477212 11.232872 138 H 17.210163 9.832367 11.788606 139 H 15.483475 10.329877 11.741234 140 H 15.428581 4.654308 8.283826 141 H 14.470422 3.493711 9.264330 142 H 16.043411 4.103948 9.885508 143 H 14.040180 4.448939 2.804925 144 H 15.566073 5.253573 2.305413 145 H 14.008673 6.156389 2.272009 146 H 17.675797 11.908833 4.708578 147 H 18.407657 10.352037 4.186680 148 H 17.566390 10.469192 5.773598 149 H 9.412926 6.739741 0.998784 150 H 9.476936 8.507359 1.313329 151 H 8.664300 7.423984 2.483253 152 H 12.670578 2.219127 3.210214 153 H 12.681258 1.392989 4.803883 154 H 13.437075 3.009884 4.635509 155 H 9.910879 1.782469 10.807356 156 H 10.250548 0.961152 9.250171 157 H 8.980176 2.226376 9.326927 158 H 12.094375 7.951112 11.503706 159 H 11.583775 7.150556 13.029850 160 H 10.986348 8.798769 12.625814 ---------------------------------------------------------------------- Energy is -20.839635410 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.059 4.544 Dihedral: 7 39 9 40 -5.309 -5.496 Dihedral: 40 9 31 10 5.697 5.258 Dihedral: 10 31 23 28 -5.072 -5.341 Dihedral: 28 23 12 14 5.438 4.829 Dihedral: 14 12 6 13 -5.036 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952486 18.89229578658989 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 309 -18979.0220455 -0.0000660 0.001148 0.047826 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623680Ha -20.4412701Ha 1.46E-02 288.4m 1 Ef -18978.617224Ha -20.4348142Ha 1.14E-02 288.5m 2 Ef -18978.624945Ha -20.4425347Ha 2.51E-03 288.5m 3 Ef -18978.624245Ha -20.4418354Ha 1.24E-03 288.6m 4 Ef -18978.624131Ha -20.4417211Ha 8.42E-04 288.6m 5 Ef -18978.624090Ha -20.4416796Ha 5.60E-04 288.7m 6 Ef -18978.624087Ha -20.4416772Ha 9.13E-05 288.7m 7 Ef -18978.624107Ha -20.4416974Ha 3.86E-05 288.8m 8 Ef -18978.624112Ha -20.4417015Ha 1.85E-05 288.8m 9 Ef -18978.624113Ha -20.4417029Ha 1.06E-05 288.9m 10 Ef -18978.624114Ha -20.4417039Ha 6.10E-06 288.9m 11 Ef -18978.624115Ha -20.4417049Ha 2.50E-06 289.0m 12 Ef -18978.624115Ha -20.4417054Ha 1.05E-06 289.0m 13 Ef -18978.624116Ha -20.4417055Ha 6.22E-07 289.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16979Ha -4.620eV Energy of Lowest Unoccupied Molecular Orbital: -0.11567Ha -3.147eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.676530 20.988513 17.681456 0.000530 -0.000730 0.000036 df S 14.226325 21.815885 21.495021 -0.000148 0.000250 -0.000114 df Au 15.894019 18.719630 8.778505 0.000425 0.000017 -0.000369 df S 13.586366 19.630839 4.906426 -0.000086 0.000338 -0.000136 df Au 18.057301 24.263508 13.281263 0.000132 -0.000113 -0.000279 df Au 21.866261 26.625365 16.148429 -0.000675 0.001714 0.000610 df Au 13.717025 25.286621 10.389930 0.000506 0.001673 -0.000208 df Au 14.665218 15.451366 13.199861 0.000249 0.000038 -0.000130 df Au 10.691872 17.636188 15.971975 -0.001325 -0.001156 0.000265 df Au 16.065919 11.183413 10.373441 -0.001518 -0.000572 0.000114 df Au 23.368558 22.530293 13.350644 -0.000057 -0.000381 0.000341 df Au 27.354572 20.249285 15.855016 -0.000827 0.001220 0.000227 df Au 22.016069 26.888978 10.765711 0.000756 -0.001019 -0.000268 df Au 27.072355 20.292403 10.498703 0.001032 -0.001322 0.000516 df Au 13.567403 20.936199 13.191693 0.000181 0.000352 -0.000426 df S 7.690406 15.915387 18.941819 0.000663 0.000069 0.000107 df S 30.282256 19.666001 7.316562 0.000380 0.000262 0.000152 df Au 24.048717 16.933314 13.266147 0.000211 -0.000042 -0.000721 df Au 21.856686 19.621718 17.718524 -0.000149 -0.000236 0.000195 df S 23.777559 21.316474 21.541501 0.000186 0.000139 0.000426 df Au 20.362298 21.670106 8.864252 -0.000146 0.000059 0.000547 df S 22.340702 23.201718 4.993842 0.000483 0.000613 -0.000494 df Au 24.113198 12.410699 16.058545 0.001641 -0.000100 -0.000056 df S 21.013927 30.823393 8.642617 0.000136 0.000016 -0.000186 df S 21.887676 29.875728 19.344852 -0.000207 -0.000262 0.000579 df Au 19.836298 13.225947 13.250572 -0.000302 0.000145 0.000289 df S 26.926171 10.741212 19.226154 -0.000019 -0.000187 -0.000397 df Au 24.290367 12.244522 10.695135 -0.002240 0.000536 0.000566 df S 28.194970 11.139186 8.576002 0.000094 -0.000371 -0.000164 df S 30.994953 18.522625 17.991512 -0.000437 -0.000292 -0.000813 df Au 15.879612 10.867109 15.738057 0.001776 0.000432 -0.000389 df S 12.509552 8.553206 17.808781 -0.000194 -0.000585 0.000668 df S 13.798851 8.703928 7.313154 0.000045 0.000142 0.000149 df S 12.599679 28.394901 7.250827 0.000015 -0.000465 -0.000334 df Au 18.050175 15.828517 17.665526 -0.000006 -0.000010 -0.000511 df S 18.504194 13.429976 21.561844 -0.000310 0.000649 -0.000211 df Au 20.673603 16.300414 8.805351 0.000414 0.000281 0.000847 df S 21.001211 13.811328 4.927104 -0.000044 -0.000146 -0.000577 df Au 13.455303 25.487948 15.760138 -0.000821 -0.000880 -0.000040 df Au 10.485141 17.588710 10.601945 0.000770 0.001248 -0.000375 df S 7.483448 14.806528 8.554408 -0.000516 0.000075 0.000179 df S 13.141847 29.476583 17.958263 -0.000224 -0.000664 0.000776 df Au 10.037414 12.217098 18.229346 -0.000332 0.000258 0.000137 df Au 10.637187 11.721118 8.071191 0.000326 -0.000114 -0.000056 df Au 17.526047 29.717620 18.549168 0.000297 -0.000017 -0.000005 df Au 16.782580 29.649067 8.049440 -0.000142 0.000317 -0.000286 df Au 29.021713 14.576917 18.464799 0.000078 -0.000495 0.000051 df Au 29.316142 15.410604 8.111611 -0.000154 0.000593 0.000317 df Au 20.754743 9.921721 7.085786 -0.000224 -0.000455 0.000108 df S 20.754406 5.833547 8.864101 -0.000061 -0.000069 0.000177 df Au 20.935384 6.374336 13.258342 -0.000202 0.000027 0.000193 df Au 19.943092 9.796190 19.430169 0.000218 -0.000469 -0.000078 df S 21.267035 5.936052 17.651759 -0.000373 0.000108 0.000283 df Au 25.793524 24.989404 7.142800 0.000084 0.000077 0.000204 df S 29.344707 27.047895 8.870053 0.000058 -0.000123 -0.000435 df Au 28.773304 26.916851 13.264434 -0.000164 -0.000070 0.000222 df Au 26.213246 24.355591 19.394363 0.000088 0.000135 0.000023 df S 28.918868 27.431218 17.659603 -0.000178 0.000124 -0.000315 df Au 10.309216 21.791595 6.988304 -0.000008 0.000044 -0.000105 df S 6.750266 23.880002 8.663936 -0.000276 -0.000131 0.000213 df Au 7.037358 23.404235 13.056057 0.000307 -0.000139 -0.000298 df Au 10.414815 22.422585 19.278081 -0.000156 -0.000244 0.000283 df S 6.446149 23.288351 17.447004 -0.000042 0.000287 -0.000048 df Au 18.939101 18.857379 13.247297 0.000252 -0.000268 -0.000036 df C 6.901629 15.810413 5.275387 -0.000237 -0.000117 0.000311 df C 12.968779 5.852613 9.121216 0.000600 0.000083 -0.000135 df C 4.799719 15.696174 17.021170 0.000298 0.000388 0.000532 df C 13.379244 7.909155 21.112830 -0.000393 -0.000324 -0.000211 df C 5.756974 26.605853 18.191840 0.000285 -0.000423 -0.000175 df C 4.040952 21.864022 7.863113 -0.000023 -0.000026 -0.000234 df C 15.444879 22.127474 3.386680 -0.000253 -0.000654 0.000001 df C 13.884003 18.725387 23.031545 -0.000071 0.000145 0.000406 df C 11.969532 29.022581 21.195809 0.000845 0.000746 -0.000393 df C 23.158710 32.616671 17.623123 0.000053 -0.000769 0.000714 df C 22.219410 30.881145 5.380941 -0.000098 0.000263 0.000283 df C 10.532405 30.543593 9.041290 -0.000093 -0.000574 -0.000343 df C 23.613723 20.326647 3.529200 -0.000135 -0.000146 -0.000310 df C 28.850588 30.418320 8.195290 -0.000154 -0.000443 0.000307 df C 32.135667 26.356191 18.412776 -0.000006 -0.000271 0.000067 df C 21.234853 23.137860 23.030346 0.000648 -0.000675 -0.000434 df C 31.088226 19.684905 21.273852 0.000046 0.000312 0.000260 df C 28.626007 8.224161 17.541312 -0.000235 0.000633 0.000726 df C 27.575273 10.211794 5.279083 0.000553 -0.000410 0.000074 df C 33.227483 20.445971 8.981315 -0.000115 0.000236 -0.000345 df C 17.932769 14.189199 3.358402 0.000546 0.000317 -0.000165 df C 23.863551 4.469435 8.122778 0.000995 -0.000662 -0.000258 df C 18.794911 3.604935 18.360238 0.000184 -0.000159 -0.000269 df C 21.316688 14.778520 23.084413 0.000369 0.000204 0.000725 df H 5.987439 14.232611 4.284771 -0.000318 -0.000153 -0.000178 df H 8.656962 16.342079 4.315512 0.000132 0.000375 -0.000319 df H 5.622520 17.438432 5.320319 -0.000053 0.000088 -0.000062 df H 12.506242 6.299266 11.089619 -0.000038 -0.000446 0.000179 df H 14.615417 4.593538 9.052204 -0.000083 -0.000196 -0.000097 df H 11.343712 4.958680 8.194037 0.000057 0.000419 0.000020 df H 3.534058 14.306091 17.896104 -0.000417 0.000293 -0.000300 df H 5.230419 15.143096 15.072961 0.000158 -0.000017 -0.000011 df H 3.912793 17.569748 17.043833 -0.000494 -0.000260 0.000238 df H 14.986130 6.601669 21.121782 0.000436 0.000069 -0.000106 df H 11.735978 7.033902 22.031496 -0.000441 -0.000250 0.000233 df H 13.907107 9.650989 22.098244 -0.000344 0.000693 -0.000021 df H 5.608548 26.779312 20.253652 0.000013 0.000150 0.000192 df H 3.933277 27.073372 17.321322 -0.000075 -0.000162 -0.000079 df H 7.227832 27.867601 17.461476 0.000026 0.000377 -0.000124 df H 4.264172 19.973523 8.675511 0.000067 0.000097 -0.000062 df H 3.910722 21.753753 5.796696 0.000094 -0.000457 -0.000037 df H 2.337622 22.763587 8.629029 0.000282 -0.000024 0.000006 df H 14.343686 22.866286 1.793218 -0.000063 0.000079 0.000258 df H 17.207143 21.273236 2.709547 -0.000150 -0.000199 0.000453 df H 15.894459 23.651224 4.712783 -0.000063 -0.000094 0.000115 df H 15.735665 18.190356 23.794969 0.000149 -0.000002 -0.000055 df H 13.252492 17.275601 21.696427 -0.000163 -0.000107 -0.000029 df H 12.511658 18.925505 24.573180 0.000022 -0.000158 0.000067 df H 13.033610 27.552541 22.190554 -0.000179 -0.000343 0.000123 df H 9.977541 28.465880 21.086543 0.000114 -0.000205 -0.000174 df H 12.138684 30.840666 22.183559 -0.000383 0.000603 0.000120 df H 22.468987 32.676288 15.670888 0.000067 0.000090 -0.000415 df H 25.225182 32.426425 17.628329 0.000316 0.000227 -0.000167 df H 22.598769 34.339928 18.632981 -0.000043 0.000417 0.000050 df H 21.191765 32.367158 4.361705 -0.000200 -0.000211 -0.000331 df H 21.954918 29.063028 4.429082 -0.000010 0.000112 -0.000581 df H 24.234372 31.356189 5.451612 -0.000127 0.000528 0.000251 df H 8.652617 29.671060 9.101093 -0.000203 0.000307 0.000120 df H 10.445179 32.350299 8.026435 -0.000127 0.000011 -0.000067 df H 11.237070 30.837956 10.965218 0.000145 0.000036 0.000008 df H 24.788654 20.890428 1.919120 -0.000400 -0.000355 0.000526 df H 22.014765 19.179354 2.882871 0.000275 -0.000053 0.000477 df H 24.731898 19.225505 4.876182 -0.000173 0.000313 -0.000100 df H 28.888042 30.667068 6.136176 -0.000061 -0.000151 -0.000242 df H 30.414294 31.476538 9.055473 0.000231 0.000327 0.000022 df H 27.046518 31.070575 8.977174 -0.000634 0.000153 0.000296 df H 33.457481 27.692537 17.538617 -0.000424 0.000008 -0.000046 df H 32.475515 24.448156 17.682154 0.000080 -0.000425 -0.000157 df H 32.363412 26.402902 20.474103 0.000205 -0.000046 0.000118 df H 19.917788 21.789937 23.895950 0.000011 -0.000292 0.000148 df H 20.219677 24.301261 21.649832 -0.000382 0.000408 -0.000391 df H 22.090834 24.339987 24.486417 0.000498 -0.000088 -0.000239 df H 31.636810 21.682191 21.244730 -0.000163 0.000166 0.000232 df H 32.518678 18.573126 22.284108 -0.000042 0.000075 0.000038 df H 29.248409 19.489041 22.200246 -0.000025 0.000085 0.000156 df H 29.142759 8.790230 15.616368 0.000292 -0.000346 -0.000522 df H 27.346848 6.592657 17.474752 -0.000210 0.000042 0.000170 df H 30.323489 7.745049 18.633076 0.000151 -0.000472 0.000199 df H 26.516180 8.431491 5.286078 -0.000093 0.000018 -0.000180 df H 29.409497 9.938925 4.348841 0.000192 -0.000251 -0.000333 df H 26.476486 11.658971 4.287958 0.000188 0.000512 -0.000248 df H 33.408457 22.510016 8.931226 -0.000069 -0.000508 -0.000073 df H 34.798989 19.569541 7.952738 -0.000182 0.000374 -0.000028 df H 33.193638 19.789648 10.942759 0.000073 0.000227 -0.000495 df H 17.779547 12.731870 1.892677 0.000052 0.000040 0.000119 df H 17.894746 16.070768 2.487673 -0.000168 0.000268 -0.000394 df H 16.364842 14.018927 4.699334 -0.000159 0.000127 0.000123 df H 23.951412 4.192398 6.071338 -0.000184 0.000193 0.000591 df H 23.986541 2.638133 9.084659 -0.000031 0.000670 0.000070 df H 25.401071 5.699961 8.756157 -0.000027 -0.000377 -0.000495 df H 18.717485 3.363829 20.417950 0.000255 -0.000119 -0.000226 df H 19.349825 1.814480 17.473408 -0.000189 -0.000009 0.000055 df H 16.956887 4.211331 17.625548 -0.000019 -0.000286 -0.000071 df H 22.862972 15.024456 21.732433 -0.000233 -0.000194 -0.000050 df H 21.902318 13.512924 24.616359 0.000149 0.000502 -0.000250 df H 20.773676 16.624171 23.855670 -0.000266 -0.000005 -0.000088 df binding energy -20.8397216Ha -567.07792eV -13077.384kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.3019471Ha Electrostatic = 2.2193853Ha Exchange-correlation = 7.3349340Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3980161Ha ===================== Total DFT-D energy = -18979.0221317Ha Total Energy Binding E Time Iter Ef -18979.022132Ha -20.8397216Ha 289.3m 15 Df binding energy extrapolated to T=0K -20.8397216 Ha -567.07792 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 310 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.824840 11.106643 9.356624 2 S 7.528247 11.544469 11.374675 3 Au 8.410753 9.906002 4.645385 4 S 7.189595 10.388193 2.596369 5 Au 9.555512 12.839695 7.028142 6 Au 11.571127 14.089536 8.545381 7 Au 7.258737 13.381104 5.498114 8 Au 7.760499 8.176511 6.985065 9 Au 5.657895 9.332669 8.452005 10 Au 8.501718 5.918007 5.489388 11 Au 12.366108 11.922518 7.064856 12 Au 14.475416 10.715460 8.390113 13 Au 11.650402 14.229034 5.696969 14 Au 14.326074 10.738277 5.555674 15 Au 7.179561 11.078960 6.980743 16 S 4.069588 8.422060 10.023579 17 S 16.024680 10.406800 3.871758 18 Au 12.726033 8.960724 7.020143 19 Au 11.566060 10.383366 9.376239 20 S 12.582543 11.280192 11.399271 21 Au 10.775264 11.467326 4.690760 22 S 11.822190 12.277821 2.642627 23 Au 12.760155 6.567459 8.497816 24 S 11.120091 16.311037 4.573476 25 S 11.582460 15.809554 10.236855 26 Au 10.496917 6.998870 7.011901 27 S 14.248716 5.684004 10.174043 28 Au 12.853909 6.479522 5.659622 29 S 14.920135 5.894603 4.538225 30 S 16.401823 9.801751 9.520698 31 Au 8.403129 5.750626 8.328221 32 S 6.619770 4.526162 9.424001 33 S 7.302038 4.605920 3.869955 34 S 6.667463 15.025935 3.836972 35 Au 9.551741 8.376090 9.348194 36 S 9.791998 7.106837 11.410037 37 Au 10.940000 8.625807 4.659591 38 S 11.113362 7.308640 2.607311 39 Au 7.120240 13.487641 8.339906 40 Au 5.548498 9.307544 5.610308 41 S 3.960070 7.835277 4.526798 42 S 6.954366 15.598336 9.503103 43 Au 5.311571 6.465010 9.646554 44 Au 5.628957 6.202549 4.271090 45 Au 9.274385 15.725887 9.815797 46 Au 8.880959 15.689611 4.259580 47 Au 15.357629 7.713772 9.771151 48 Au 15.513434 8.154941 4.292480 49 Au 10.982937 5.250349 3.749637 50 S 10.982759 3.086980 4.690680 51 Au 11.078528 3.373153 7.016013 52 Au 10.553430 5.183920 10.282003 53 S 11.254030 3.141224 9.340908 54 Au 13.649345 13.223823 3.779807 55 S 15.528550 14.313130 4.693830 56 Au 15.226177 14.243784 7.019236 57 Au 13.871452 12.888424 10.263055 58 S 15.303206 14.515976 9.345060 59 Au 5.455402 11.531615 3.698051 60 S 3.572087 12.636753 4.584758 61 Au 3.724009 12.384988 6.908968 62 Au 5.511283 11.865521 10.201521 63 S 3.411155 12.323665 9.232557 64 Au 10.022141 9.978895 7.010167 65 C 3.652185 8.366510 2.791615 66 C 6.862782 3.097069 4.826740 67 C 2.539902 8.306058 9.007215 68 C 7.079991 4.185344 11.172429 69 C 3.046460 14.079211 9.626707 70 C 2.138380 11.569942 4.160980 71 C 8.173078 11.709355 1.792154 72 C 7.347098 9.909048 12.187769 73 C 6.334003 15.358088 11.216339 74 C 12.255062 17.259999 9.325755 75 C 11.758006 16.341598 2.847471 76 C 5.573509 16.162974 4.784445 77 C 12.495844 10.756398 1.867572 78 C 15.267074 16.096682 4.336761 79 C 17.005463 13.947096 9.743622 80 C 11.237000 12.244028 12.187134 81 C 16.451181 10.416803 11.257638 82 C 15.148230 4.352039 9.282463 83 C 14.592206 5.403848 2.793571 84 C 17.583227 10.819542 4.752707 85 C 9.489613 7.508601 1.777190 86 C 12.628047 2.365123 4.298389 87 C 9.945839 1.907650 9.715820 88 C 11.280305 7.820456 12.215745 89 H 3.168416 7.531573 2.267403 90 H 4.581067 8.647856 2.283671 91 H 2.975309 9.228021 2.815391 92 H 6.618018 3.333428 5.868374 93 H 7.734146 2.430796 4.790220 94 H 6.002834 2.624020 4.336098 95 H 1.870143 7.570457 9.470211 96 H 2.767818 8.013381 7.976267 97 H 2.070561 9.297510 9.019208 98 H 7.930319 3.493453 11.177165 99 H 6.210412 3.722181 11.658566 100 H 7.359324 5.107084 11.693887 101 H 2.967916 14.171002 10.717771 102 H 2.081400 14.326611 9.166049 103 H 3.824804 14.746899 9.240215 104 H 2.256502 10.569533 4.590883 105 H 2.069465 11.511590 3.067479 106 H 1.237016 12.045971 4.566285 107 H 7.590352 12.100317 0.948930 108 H 9.105628 11.257312 1.433830 109 H 8.410985 12.515689 2.493897 110 H 8.326955 9.625922 12.591755 111 H 7.012917 9.141855 11.481255 112 H 6.620884 10.014946 13.003567 113 H 6.897089 14.580177 11.742735 114 H 5.279887 15.063495 11.158518 115 H 6.423515 16.320178 11.739034 116 H 11.890076 17.291547 8.292677 117 H 13.348591 17.159325 9.328510 118 H 11.958754 18.171907 9.860149 119 H 11.214199 17.127962 2.308115 120 H 11.618042 15.379492 2.343769 121 H 12.824277 16.592980 2.884869 122 H 4.578768 15.701249 4.816091 123 H 5.527351 17.119041 4.247407 124 H 5.946401 16.318743 5.802543 125 H 13.117591 11.054739 1.015555 126 H 11.649712 10.149277 1.525550 127 H 13.087557 10.173699 2.580365 128 H 15.286893 16.228314 3.247124 129 H 16.094552 16.656667 4.791950 130 H 14.312401 16.441840 4.750516 131 H 17.704937 14.654260 9.281037 132 H 17.185303 12.937407 9.356993 133 H 17.125980 13.971814 10.834429 134 H 10.540039 11.530738 12.645192 135 H 10.699792 12.859674 11.456598 136 H 11.689966 12.880167 12.957654 137 H 16.741479 11.473721 11.242227 138 H 17.208143 9.828475 11.792242 139 H 15.477591 10.313156 11.747864 140 H 15.421684 4.651589 8.263826 141 H 14.471329 3.488684 9.247241 142 H 16.046499 4.098503 9.860199 143 H 14.031758 4.461753 2.797272 144 H 15.562836 5.259453 2.301307 145 H 14.010753 6.169662 2.269089 146 H 17.678994 11.911788 4.726201 147 H 18.414832 10.355755 4.208408 148 H 17.565317 10.472231 5.790659 149 H 9.408531 6.737416 1.001561 150 H 9.469492 8.504284 1.316420 151 H 8.659901 7.418497 2.486780 152 H 12.674542 2.218521 3.212813 153 H 12.693131 1.396040 4.807394 154 H 13.441668 3.016290 4.633559 155 H 9.904867 1.780062 10.804714 156 H 10.239486 0.960181 9.246530 157 H 8.973198 2.228540 9.327038 158 H 12.098564 7.950600 11.500308 159 H 11.590208 7.150732 13.026416 160 H 10.992956 8.797132 12.623877 ---------------------------------------------------------------------- Energy is -20.839721636 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.063 4.544 Dihedral: 7 39 9 40 -5.254 -5.496 Dihedral: 40 9 31 10 5.686 5.258 Dihedral: 10 31 23 28 -5.040 -5.341 Dihedral: 28 23 12 14 5.389 4.829 Dihedral: 14 12 6 13 -5.021 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 310 -18979.0221317 -0.0000862 0.000995 0.024548 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623976Ha -20.4415659Ha 1.46E-02 289.4m 1 Ef -18978.617251Ha -20.4348405Ha 1.14E-02 289.4m 2 Ef -18978.624959Ha -20.4425489Ha 2.51E-03 289.5m 3 Ef -18978.624253Ha -20.4418433Ha 1.23E-03 289.5m 4 Ef -18978.624142Ha -20.4417318Ha 8.27E-04 289.6m 5 Ef -18978.624104Ha -20.4416935Ha 5.59E-04 289.6m 6 Ef -18978.624103Ha -20.4416926Ha 9.12E-05 289.7m 7 Ef -18978.624123Ha -20.4417129Ha 3.87E-05 289.7m 8 Ef -18978.624127Ha -20.4417173Ha 1.88E-05 289.8m 9 Ef -18978.624129Ha -20.4417188Ha 1.06E-05 289.8m 10 Ef -18978.624130Ha -20.4417196Ha 6.43E-06 289.9m 11 Ef -18978.624131Ha -20.4417205Ha 2.58E-06 289.9m 12 Ef -18978.624131Ha -20.4417209Ha 1.14E-06 290.0m 13 Ef -18978.624131Ha -20.4417211Ha 6.74E-07 290.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16972Ha -4.618eV Energy of Lowest Unoccupied Molecular Orbital: -0.11569Ha -3.148eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.674049 20.986894 17.678064 0.000497 -0.000693 -0.000051 df S 14.225918 21.806364 21.493688 -0.000042 0.000313 -0.000216 df Au 15.894075 18.720682 8.784079 0.000502 -0.000031 -0.000088 df S 13.592784 19.639967 4.907359 -0.000206 0.000169 -0.000189 df Au 18.058937 24.261467 13.281616 0.000490 -0.000092 -0.000197 df Au 21.864094 26.620848 16.144835 -0.000804 0.001225 0.000175 df Au 13.715801 25.288126 10.391528 0.000438 0.001814 -0.000383 df Au 14.665290 15.448392 13.202265 0.000212 0.000023 -0.000132 df Au 10.692760 17.633934 15.972546 -0.001216 -0.001114 0.000263 df Au 16.069293 11.182929 10.372173 -0.001341 -0.000440 0.000138 df Au 23.372191 22.531897 13.347512 -0.000067 -0.000158 0.000331 df Au 27.356278 20.251709 15.855011 -0.000939 0.001326 0.000079 df Au 22.012863 26.887309 10.764670 0.000692 -0.001180 -0.000069 df Au 27.076606 20.294905 10.498296 0.001162 -0.001275 0.000405 df Au 13.562657 20.936792 13.192772 0.000047 0.000247 -0.000419 df S 7.680176 15.912924 18.932332 0.000684 0.000067 0.000115 df S 30.291615 19.666340 7.324862 0.000303 0.000311 0.000188 df Au 24.049277 16.936452 13.266580 0.000264 -0.000017 -0.000677 df Au 21.857963 19.627414 17.718062 -0.000018 -0.000195 0.000334 df S 23.770213 21.323194 21.542448 0.000188 -0.000035 0.000110 df Au 20.362507 21.670443 8.863915 -0.000111 0.000202 0.000444 df S 22.345265 23.195005 4.996658 0.000646 0.000524 -0.000110 df Au 24.113526 12.412027 16.056281 0.001699 -0.000118 0.000066 df S 21.014758 30.821954 8.639887 0.000082 -0.000017 -0.000063 df S 21.889702 29.884649 19.333147 -0.000146 -0.000047 0.000621 df Au 19.836232 13.224115 13.248524 -0.000425 0.000001 0.000199 df S 26.931001 10.734570 19.215244 0.000343 -0.000395 -0.000651 df Au 24.291756 12.250645 10.689402 -0.002149 0.000533 0.000361 df S 28.194315 11.140772 8.571603 0.000060 -0.000373 -0.000456 df S 30.993303 18.520702 18.000897 -0.000365 -0.000350 -0.000119 df Au 15.881651 10.861126 15.736842 0.001708 0.000234 -0.000381 df S 12.509808 8.556076 17.812302 -0.000345 -0.000424 0.000400 df S 13.795276 8.695857 7.321781 -0.000027 0.000120 0.000167 df S 12.592398 28.402233 7.262969 -0.000694 -0.000211 0.000016 df Au 18.057331 15.829977 17.666842 0.000045 0.000019 -0.000267 df S 18.512156 13.430074 21.558741 -0.000382 0.000411 -0.000558 df Au 20.673679 16.299480 8.803680 0.000514 0.000148 0.000630 df S 20.992016 13.809101 4.928917 0.000027 -0.000142 -0.000215 df Au 13.457678 25.488210 15.763056 -0.000850 -0.000902 0.000022 df Au 10.485976 17.588927 10.600773 0.000747 0.001318 -0.000375 df S 7.486614 14.806026 8.551053 -0.000406 -0.000031 -0.000039 df S 13.141114 29.478704 17.958290 -0.000166 -0.000451 0.000133 df Au 10.032955 12.216455 18.227521 -0.000245 0.000190 0.000201 df Au 10.636776 11.716692 8.078818 0.000280 -0.000047 0.000044 df Au 17.527029 29.721276 18.544686 0.000300 -0.000102 0.000148 df Au 16.780383 29.653841 8.055070 0.000080 0.000394 -0.000250 df Au 29.021609 14.575409 18.461889 0.000065 -0.000210 0.000050 df Au 29.321204 15.410948 8.115412 -0.000187 0.000521 0.000366 df Au 20.752714 9.920269 7.087769 -0.000247 -0.000358 0.000142 df S 20.758915 5.831319 8.864108 -0.000223 0.000082 0.000031 df Au 20.936517 6.373501 13.259074 -0.000157 0.000095 0.000260 df Au 19.945790 9.795338 19.430347 0.000140 -0.000214 0.000073 df S 21.261876 5.931070 17.652384 -0.000537 -0.000116 0.000288 df Au 25.792050 24.988102 7.143958 -0.000241 -0.000086 0.000071 df S 29.342341 27.051342 8.869910 0.000005 -0.000363 -0.000006 df Au 28.777560 26.918806 13.261708 -0.000077 -0.000020 -0.000148 df Au 26.212700 24.356643 19.395294 0.000012 0.000021 0.000093 df S 28.924359 27.427516 17.658261 -0.000068 0.000115 -0.000255 df Au 10.311965 21.794608 6.992432 -0.000021 0.000094 0.000049 df S 6.747156 23.877265 8.663368 -0.000096 0.000030 0.000107 df Au 7.031836 23.405358 13.057259 0.000236 -0.000171 -0.000094 df Au 10.415033 22.419005 19.274888 -0.000159 -0.000305 0.000186 df S 6.445780 23.294083 17.447847 -0.000016 0.000345 -0.000170 df Au 18.938205 18.858054 13.246447 0.000126 -0.000111 -0.000148 df C 6.911576 15.806978 5.271528 -0.000445 -0.000052 0.000802 df C 12.969132 5.849404 9.138173 0.000771 0.000500 -0.000540 df C 4.794558 15.695623 17.002693 0.000031 0.000405 0.000567 df C 13.380483 7.918528 21.118838 0.000164 -0.000521 0.000108 df C 5.762635 26.613962 18.190259 0.000537 -0.000291 0.000148 df C 4.039580 21.855754 7.863937 0.000016 -0.000343 -0.000411 df C 15.451228 22.141062 3.390291 0.000101 -0.000663 0.000065 df C 13.879665 18.713258 23.028278 -0.000084 -0.000658 0.000862 df C 11.978006 29.017653 21.201851 0.000249 0.000598 -0.000013 df C 23.160079 32.622025 17.604199 0.000368 -0.000198 0.000538 df C 22.212893 30.873486 5.373654 0.000408 0.000361 -0.000032 df C 10.531031 30.543998 9.058573 0.000383 -0.001059 -0.000735 df C 23.621177 20.321078 3.533084 0.000016 0.000276 -0.000329 df C 28.845177 30.423245 8.196282 -0.000306 -0.000059 -0.000009 df C 32.139847 26.348422 18.410174 -0.000134 -0.000473 0.000274 df C 21.226252 23.149177 23.027248 0.000287 -0.000731 -0.000405 df C 31.082144 19.678494 21.280973 0.000198 0.000522 -0.000223 df C 28.624791 8.222464 17.523477 -0.000330 0.001016 0.001186 df C 27.570984 10.220668 5.276309 0.000578 -0.000463 0.000643 df C 33.230913 20.447350 8.998937 -0.000212 0.000243 -0.000529 df C 17.921009 14.185169 3.361431 0.000160 0.000615 -0.000376 df C 23.872198 4.471673 8.125980 0.001169 -0.000894 0.000063 df C 18.785330 3.605917 18.357286 0.000400 -0.000114 -0.000607 df C 21.326027 14.778575 23.081123 0.000641 0.000412 0.001005 df H 5.993255 14.231703 4.280665 -0.000298 -0.000100 -0.000245 df H 8.669102 16.330521 4.311121 0.000054 0.000388 -0.000386 df H 5.639745 17.440243 5.308194 0.000144 -0.000035 -0.000288 df H 12.508354 6.300570 11.107410 -0.000130 -0.000396 0.000616 df H 14.616110 4.588856 9.072224 0.000164 -0.000472 -0.000027 df H 11.342273 4.950849 8.215837 -0.000246 0.000205 -0.000114 df H 3.527362 14.303617 17.871686 -0.000337 0.000288 -0.000363 df H 5.231110 15.145319 15.054775 0.000168 -0.000071 -0.000067 df H 3.908897 17.569727 17.026864 -0.000421 -0.000220 0.000291 df H 14.988445 6.615638 21.134106 -0.000144 0.000489 0.000075 df H 11.739479 7.042525 22.038359 -0.000076 -0.000060 0.000159 df H 13.901425 9.662046 22.101724 -0.000573 0.000198 -0.000188 df H 5.612507 26.789783 20.251485 -0.000056 0.000132 0.000127 df H 3.939657 27.082946 17.317112 -0.000313 -0.000143 -0.000226 df H 7.236357 27.870633 17.457362 0.000005 0.000272 -0.000206 df H 4.267222 19.965374 8.675568 0.000074 0.000080 0.000021 df H 3.904408 21.748904 5.797814 -0.000029 -0.000341 0.000015 df H 2.335910 22.752984 8.633189 0.000142 0.000061 0.000001 df H 14.345424 22.881102 1.798866 -0.000335 0.000119 -0.000127 df H 17.211507 21.286754 2.706432 -0.000042 -0.000314 0.000256 df H 15.901689 23.662666 4.720328 -0.000039 0.000205 0.000455 df H 15.729050 18.176743 23.791744 -0.000339 0.000185 -0.000184 df H 13.247113 17.269099 21.689494 -0.000036 0.000305 0.000092 df H 12.508294 18.916480 24.568442 0.000390 -0.000089 -0.000228 df H 13.048615 27.549901 22.192056 -0.000284 -0.000156 0.000197 df H 9.988488 28.457357 21.099432 0.000668 -0.000051 -0.000074 df H 12.148080 30.833317 22.192235 -0.000363 0.000294 0.000111 df H 22.467928 32.677638 15.653658 0.000087 0.000064 -0.000112 df H 25.224685 32.427428 17.610471 -0.000159 0.000169 -0.000030 df H 22.602851 34.345994 18.611471 0.000089 0.000024 -0.000164 df H 21.184903 32.361580 4.358211 -0.000253 -0.000265 -0.000261 df H 21.935887 29.055059 4.426132 -0.000237 0.000055 -0.000507 df H 24.229038 31.342400 5.438081 -0.000265 0.000582 0.000281 df H 8.651366 29.672102 9.118651 -0.000033 0.000371 0.000120 df H 10.440693 32.353148 8.048682 -0.000149 -0.000078 0.000011 df H 11.233703 30.836939 10.983444 0.000008 0.000110 -0.000001 df H 24.792347 20.883780 1.919414 -0.000448 -0.000382 0.000313 df H 22.022585 19.170390 2.888587 0.000027 -0.000217 0.000276 df H 24.741986 19.223394 4.882356 -0.000022 0.000181 0.000249 df H 28.881857 30.676093 6.138770 -0.000085 -0.000063 0.000125 df H 30.406294 31.482710 9.058466 0.000071 0.000306 -0.000031 df H 27.041395 31.070694 8.979515 -0.000244 -0.000035 0.000184 df H 33.464215 27.681919 17.533726 -0.000232 0.000142 -0.000141 df H 32.476062 24.439575 17.680400 0.000053 -0.000354 -0.000209 df H 32.368449 26.397839 20.470959 0.000162 0.000023 0.000006 df H 19.908999 21.803335 23.894208 0.000207 -0.000125 0.000159 df H 20.214303 24.309597 21.642017 -0.000313 0.000353 -0.000468 df H 22.079689 24.353673 24.483779 0.000460 0.000017 0.000022 df H 31.626912 21.675736 21.254452 -0.000260 -0.000204 0.000182 df H 32.512141 18.567983 22.292900 -0.000201 0.000085 0.000062 df H 29.243110 19.477201 22.207106 0.000131 -0.000011 0.000156 df H 29.137972 8.790552 15.598608 0.000264 -0.000453 -0.000372 df H 27.349951 6.587256 17.454342 -0.000053 -0.000163 0.000047 df H 30.324544 7.741734 18.608529 -0.000219 -0.000395 -0.000079 df H 26.508067 8.443393 5.277363 -0.000050 0.000292 -0.000330 df H 29.402468 9.948022 4.341554 -0.000015 -0.000119 -0.000370 df H 26.474275 11.669028 4.285487 0.000318 0.000247 -0.000320 df H 33.411196 22.511664 8.946539 -0.000111 -0.000409 -0.000111 df H 34.806308 19.569744 7.976995 -0.000160 0.000326 -0.000013 df H 33.191840 19.793049 10.961744 0.000127 0.000139 -0.000256 df H 17.767273 12.726915 1.896974 0.000033 0.000137 0.000120 df H 17.884066 16.064688 2.488655 -0.000064 -0.000066 -0.000358 df H 16.355830 14.014521 4.704927 -0.000020 0.000045 0.000119 df H 23.960792 4.195589 6.074266 -0.000254 0.000089 0.000563 df H 23.999566 2.639116 9.083780 0.000065 0.000733 -0.000199 df H 25.405772 5.706283 8.760897 -0.000061 -0.000317 -0.000454 df H 18.704690 3.364777 20.414968 0.000248 -0.000181 -0.000228 df H 19.336925 1.813699 17.473829 -0.000322 0.000187 0.000269 df H 16.948697 4.213927 17.621187 0.000054 -0.000367 -0.000013 df H 22.870971 15.024332 21.729103 -0.000498 -0.000182 0.000188 df H 21.911012 13.514089 24.612215 -0.000020 0.000896 -0.000568 df H 20.786194 16.623007 23.853469 0.000012 -0.000488 -0.000187 df binding energy -20.8398208Ha -567.08062eV -13077.446kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.3284507Ha Electrostatic = 2.2447467Ha Exchange-correlation = 7.3360606Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3980997Ha ===================== Total DFT-D energy = -18979.0222308Ha Total Energy Binding E Time Iter Ef -18979.022231Ha -20.8398208Ha 290.2m 15 Df binding energy extrapolated to T=0K -20.8398208 Ha -567.08062 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 311 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.823527 11.105786 9.354828 2 S 7.528032 11.539431 11.373970 3 Au 8.410782 9.906558 4.648335 4 S 7.192992 10.393023 2.596862 5 Au 9.556378 12.838615 7.028329 6 Au 11.569980 14.087146 8.543479 7 Au 7.258089 13.381900 5.498960 8 Au 7.760537 8.174937 6.986338 9 Au 5.658365 9.331476 8.452307 10 Au 8.503504 5.917751 5.488718 11 Au 12.368031 11.923366 7.063199 12 Au 14.476319 10.716743 8.390111 13 Au 11.648706 14.228151 5.696418 14 Au 14.328323 10.739601 5.555459 15 Au 7.177049 11.079273 6.981314 16 S 4.064174 8.420756 10.018559 17 S 16.029632 10.406979 3.876150 18 Au 12.726329 8.962385 7.020372 19 Au 11.566736 10.386380 9.375995 20 S 12.578655 11.283748 11.399773 21 Au 10.775374 11.467504 4.690582 22 S 11.824605 12.274268 2.644117 23 Au 12.760328 6.568162 8.496618 24 S 11.120531 16.310275 4.572031 25 S 11.583532 15.814275 10.230661 26 Au 10.496882 6.997900 7.010817 27 S 14.251272 5.680490 10.168269 28 Au 12.854644 6.482762 5.656588 29 S 14.919789 5.895443 4.535897 30 S 16.400949 9.800734 9.525665 31 Au 8.404208 5.747460 8.327578 32 S 6.619905 4.527681 9.425864 33 S 7.300146 4.601649 3.874519 34 S 6.663610 15.029815 3.843398 35 Au 9.555528 8.376863 9.348890 36 S 9.796211 7.106889 11.408394 37 Au 10.940040 8.625314 4.658707 38 S 11.108496 7.307462 2.608271 39 Au 7.121496 13.487780 8.341450 40 Au 5.548940 9.307660 5.609687 41 S 3.961746 7.835012 4.525022 42 S 6.953978 15.599459 9.503118 43 Au 5.309211 6.464670 9.645589 44 Au 5.628740 6.200207 4.275126 45 Au 9.274904 15.727822 9.813425 46 Au 8.879796 15.692137 4.262559 47 Au 15.357574 7.712974 9.769611 48 Au 15.516113 8.155123 4.294491 49 Au 10.981863 5.249580 3.750686 50 S 10.985145 3.085801 4.690684 51 Au 11.079128 3.372711 7.016400 52 Au 10.554857 5.183469 10.282097 53 S 11.251300 3.138587 9.341239 54 Au 13.648565 13.223134 3.780420 55 S 15.527298 14.314954 4.693754 56 Au 15.228429 14.244819 7.017793 57 Au 13.871163 12.888980 10.263547 58 S 15.306112 14.514017 9.344350 59 Au 5.456857 11.533210 3.700236 60 S 3.570441 12.635304 4.584457 61 Au 3.721087 12.385582 6.909604 62 Au 5.511398 11.863627 10.199831 63 S 3.410960 12.326698 9.233003 64 Au 10.021667 9.979253 7.009718 65 C 3.657448 8.364693 2.789573 66 C 6.862969 3.095371 4.835713 67 C 2.537171 8.305766 8.997438 68 C 7.080647 4.190305 11.175608 69 C 3.049455 14.083502 9.625870 70 C 2.137654 11.565567 4.161416 71 C 8.176438 11.716546 1.794065 72 C 7.344802 9.902629 12.186040 73 C 6.338488 15.355481 11.219536 74 C 12.255786 17.262832 9.315741 75 C 11.754557 16.337545 2.843615 76 C 5.572782 16.163188 4.793590 77 C 12.499788 10.753452 1.869628 78 C 15.264210 16.099288 4.337286 79 C 17.007675 13.942984 9.742245 80 C 11.232449 12.250017 12.185495 81 C 16.447962 10.413410 11.261406 82 C 15.147587 4.351141 9.273024 83 C 14.589936 5.408545 2.792102 84 C 17.585042 10.820271 4.762033 85 C 9.483390 7.506468 1.778792 86 C 12.632623 2.366308 4.300083 87 C 9.940769 1.908169 9.714257 88 C 11.285247 7.820485 12.214004 89 H 3.171494 7.531093 2.265230 90 H 4.587491 8.641740 2.281347 91 H 2.984425 9.228979 2.808975 92 H 6.619136 3.334118 5.877788 93 H 7.734512 2.428318 4.800814 94 H 6.002072 2.619876 4.347633 95 H 1.866600 7.569148 9.457289 96 H 2.768184 8.014558 7.966644 97 H 2.068499 9.297499 9.010229 98 H 7.931543 3.500845 11.183687 99 H 6.212264 3.726744 11.662198 100 H 7.356318 5.112935 11.695729 101 H 2.970011 14.176543 10.716624 102 H 2.084777 14.331678 9.163821 103 H 3.829315 14.748504 9.238038 104 H 2.258117 10.565221 4.590913 105 H 2.066124 11.509024 3.068071 106 H 1.236111 12.040361 4.568487 107 H 7.591271 12.108158 0.951919 108 H 9.107937 11.264465 1.432182 109 H 8.414811 12.521744 2.497890 110 H 8.323455 9.618718 12.590049 111 H 7.010070 9.138414 11.477586 112 H 6.619104 10.010170 13.001060 113 H 6.905030 14.578780 11.743531 114 H 5.285680 15.058985 11.165338 115 H 6.428487 16.316289 11.743625 116 H 11.889515 17.292262 8.283559 117 H 13.348329 17.159856 9.319060 118 H 11.960914 18.175117 9.848766 119 H 11.210568 17.125011 2.306266 120 H 11.607972 15.375275 2.342208 121 H 12.821455 16.585684 2.877709 122 H 4.578106 15.701800 4.825382 123 H 5.524977 17.120548 4.259179 124 H 5.944620 16.318205 5.812188 125 H 13.119545 11.051220 1.015710 126 H 11.653850 10.144534 1.528574 127 H 13.092895 10.172582 2.583632 128 H 15.283621 16.233089 3.248497 129 H 16.090318 16.659933 4.793534 130 H 14.309690 16.441903 4.751755 131 H 17.708500 14.648641 9.278448 132 H 17.185592 12.932866 9.356065 133 H 17.128645 13.969135 10.832765 134 H 10.535388 11.537828 12.644271 135 H 10.696948 12.864085 11.452462 136 H 11.684068 12.887409 12.956258 137 H 16.736241 11.470305 11.247372 138 H 17.204684 9.825753 11.796894 139 H 15.474787 10.306891 11.751494 140 H 15.419151 4.651760 8.254428 141 H 14.472971 3.485826 9.236440 142 H 16.047058 4.096749 9.847209 143 H 14.027465 4.468051 2.792660 144 H 15.559116 5.264267 2.297451 145 H 14.009583 6.174984 2.267782 146 H 17.680443 11.912659 4.734304 147 H 18.418705 10.355863 4.221244 148 H 17.564365 10.474031 5.800705 149 H 9.402036 6.734793 1.003836 150 H 9.463840 8.501067 1.316939 151 H 8.655133 7.416165 2.489740 152 H 12.679505 2.220210 3.214363 153 H 12.700023 1.396560 4.806929 154 H 13.444155 3.019635 4.636067 155 H 9.898096 1.780563 10.803136 156 H 10.232660 0.959768 9.246752 157 H 8.968864 2.229914 9.324730 158 H 12.102797 7.950534 11.498546 159 H 11.594808 7.151348 13.024223 160 H 10.999580 8.796516 12.622712 ---------------------------------------------------------------------- Energy is -20.839820796 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.077 4.544 Dihedral: 7 39 9 40 -5.221 -5.496 Dihedral: 40 9 31 10 5.716 5.258 Dihedral: 10 31 23 28 -5.045 -5.341 Dihedral: 28 23 12 14 5.353 4.829 Dihedral: 14 12 6 13 -5.011 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 311 -18979.0222308 -0.0000992 0.001186 0.030659 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623975Ha -20.4415650Ha 1.46E-02 290.3m 1 Ef -18978.617282Ha -20.4348717Ha 1.14E-02 290.4m 2 Ef -18978.624998Ha -20.4425875Ha 2.51E-03 290.4m 3 Ef -18978.624292Ha -20.4418815Ha 1.24E-03 290.5m 4 Ef -18978.624180Ha -20.4417699Ha 8.38E-04 290.5m 5 Ef -18978.624140Ha -20.4417297Ha 5.64E-04 290.6m 6 Ef -18978.624137Ha -20.4417272Ha 9.12E-05 290.6m 7 Ef -18978.624158Ha -20.4417477Ha 3.85E-05 290.7m 8 Ef -18978.624162Ha -20.4417520Ha 1.86E-05 290.7m 9 Ef -18978.624163Ha -20.4417534Ha 1.06E-05 290.8m 10 Ef -18978.624164Ha -20.4417543Ha 6.35E-06 290.8m 11 Ef -18978.624165Ha -20.4417553Ha 2.54E-06 290.9m 12 Ef -18978.624166Ha -20.4417557Ha 1.08E-06 290.9m 13 Ef -18978.624166Ha -20.4417559Ha 6.42E-07 291.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16968Ha -4.617eV Energy of Lowest Unoccupied Molecular Orbital: -0.11573Ha -3.149eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.672136 20.986423 17.675412 0.000371 -0.000577 -0.000093 df S 14.226187 21.799412 21.491384 0.000034 0.000099 -0.000275 df Au 15.893941 18.720834 8.788329 0.000494 -0.000109 0.000059 df S 13.597060 19.645728 4.909437 -0.000336 -0.000002 -0.000079 df Au 18.059669 24.260033 13.282425 0.000707 -0.000081 -0.000091 df Au 21.861795 26.617451 16.142476 -0.000920 0.000789 -0.000195 df Au 13.714515 25.289845 10.393897 0.000412 0.001900 -0.000423 df Au 14.666664 15.446704 13.203820 0.000180 0.000031 -0.000132 df Au 10.694819 17.630775 15.972287 -0.000936 -0.000997 0.000050 df Au 16.070975 11.183760 10.370465 -0.001192 -0.000256 0.000159 df Au 23.374282 22.533783 13.344966 -0.000133 0.000023 0.000361 df Au 27.358336 20.252991 15.854237 -0.001012 0.001380 -0.000025 df Au 22.009615 26.887404 10.764317 0.000651 -0.001237 0.000047 df Au 27.079793 20.298207 10.496726 0.001235 -0.001219 0.000314 df Au 13.559360 20.937027 13.194790 -0.000039 0.000141 -0.000323 df S 7.666487 15.909611 18.922008 0.000498 -0.000011 0.000238 df S 30.303697 19.667380 7.333442 0.000058 0.000267 0.000056 df Au 24.049451 16.940769 13.267461 0.000298 0.000088 -0.000565 df Au 21.859768 19.632133 17.717928 0.000157 -0.000154 0.000426 df S 23.765811 21.327601 21.543371 0.000249 -0.000240 -0.000207 df Au 20.363136 21.671112 8.861516 0.000032 0.000376 0.000161 df S 22.346643 23.191015 4.998755 0.000597 0.000346 0.000229 df Au 24.113688 12.414750 16.053729 0.001654 -0.000068 0.000065 df S 21.013223 30.821240 8.639186 -0.000007 -0.000051 -0.000013 df S 21.893101 29.896562 19.320204 -0.000035 0.000213 0.000620 df Au 19.836705 13.222508 13.246513 -0.000440 -0.000097 0.000155 df S 26.936362 10.725590 19.203993 0.000458 -0.000343 -0.000582 df Au 24.294258 12.255968 10.684023 -0.001932 0.000441 0.000063 df S 28.194138 11.144837 8.569930 -0.000055 -0.000228 -0.000497 df S 30.991232 18.517499 18.009111 -0.000282 -0.000299 0.000621 df Au 15.881682 10.856195 15.735627 0.001507 -0.000024 -0.000260 df S 12.509106 8.560205 17.812951 -0.000456 -0.000203 0.000036 df S 13.790670 8.685261 7.331289 -0.000038 0.000180 0.000074 df S 12.584703 28.412001 7.275912 -0.000966 -0.000097 0.000127 df Au 18.063411 15.830106 17.668230 0.000101 -0.000058 -0.000014 df S 18.517268 13.428446 21.555973 -0.000233 0.000193 -0.000753 df Au 20.674164 16.298892 8.802188 0.000618 -0.000004 0.000375 df S 20.986105 13.806767 4.932218 0.000071 -0.000163 0.000185 df Au 13.458926 25.488844 15.764894 -0.000887 -0.001013 0.000042 df Au 10.485935 17.589110 10.600714 0.000650 0.001331 -0.000390 df S 7.490988 14.805425 8.549343 -0.000185 -0.000070 -0.000107 df S 13.142539 29.482699 17.956402 0.000046 -0.000137 -0.000406 df Au 10.025851 12.215173 18.223408 -0.000088 0.000015 0.000271 df Au 10.635136 11.710128 8.087645 0.000169 0.000047 0.000139 df Au 17.528607 29.727735 18.538807 0.000126 -0.000194 0.000276 df Au 16.775822 29.660827 8.062172 0.000212 0.000440 -0.000247 df Au 29.023652 14.570406 18.457885 0.000081 0.000002 0.000061 df Au 29.328685 15.412328 8.120484 -0.000218 0.000367 0.000399 df Au 20.752137 9.918435 7.089348 -0.000230 -0.000244 0.000106 df S 20.762447 5.829257 8.865010 -0.000083 0.000062 -0.000077 df Au 20.937640 6.373561 13.259808 -0.000127 0.000155 0.000281 df Au 19.946603 9.793676 19.430227 -0.000005 0.000034 0.000232 df S 21.259393 5.926921 17.652514 -0.000483 -0.000218 0.000214 df Au 25.789839 24.988573 7.144803 -0.000425 -0.000149 -0.000009 df S 29.340778 27.053012 8.869361 -0.000059 -0.000411 0.000336 df Au 28.780785 26.918298 13.258865 0.000002 -0.000011 -0.000504 df Au 26.214241 24.356148 19.395691 0.000036 -0.000020 0.000095 df S 28.928474 27.423728 17.656993 0.000081 0.000013 -0.000069 df Au 10.313049 21.795343 6.995777 -0.000105 0.000124 0.000180 df S 6.746002 23.874984 8.662876 0.000097 0.000099 -0.000103 df Au 7.028441 23.404869 13.058446 0.000168 -0.000195 0.000079 df Au 10.415743 22.418606 19.271908 -0.000213 -0.000239 0.000080 df S 6.446103 23.296689 17.448932 0.000116 0.000180 -0.000217 df Au 18.938098 18.859597 13.245954 0.000037 0.000046 -0.000196 df C 6.922551 15.802169 5.267534 -0.000388 -0.000002 0.000660 df C 12.969012 5.843619 9.159106 0.000422 0.000518 -0.000585 df C 4.787136 15.695769 16.981437 -0.000289 0.000079 0.000386 df C 13.380169 7.930126 21.122447 0.000147 -0.000435 0.000074 df C 5.766819 26.619690 18.187775 0.000394 0.000112 0.000130 df C 4.039508 21.850052 7.865334 -0.000004 -0.000462 -0.000233 df C 15.453257 22.152005 3.393293 0.000058 -0.000235 0.000115 df C 13.874665 18.706299 23.024038 -0.000068 -0.000897 0.000813 df C 11.987712 29.013370 21.205173 0.000081 0.000467 0.000176 df C 23.162816 32.628920 17.582089 0.000289 0.000506 0.000225 df C 22.203757 30.865355 5.369139 0.000443 0.000253 -0.000183 df C 10.526550 30.546537 9.080579 0.000622 -0.000895 -0.000863 df C 23.627575 20.318816 3.537807 -0.000085 0.000280 0.000016 df C 28.841281 30.425217 8.197191 -0.000328 0.000322 -0.000026 df C 32.142866 26.343209 18.407071 -0.000085 -0.000494 0.000111 df C 21.221631 23.159971 23.025087 -0.000033 -0.000168 -0.000239 df C 31.075086 19.669027 21.286973 0.000211 0.000045 -0.000939 df C 28.624142 8.216317 17.500776 -0.000459 0.000673 0.000950 df C 27.566973 10.231746 5.274550 0.000366 -0.000283 0.000731 df C 33.237420 20.449865 9.019668 -0.000120 0.000048 -0.000504 df C 17.913346 14.179059 3.364562 -0.000366 0.000391 -0.000449 df C 23.876907 4.474709 8.128516 0.000638 -0.000388 0.000136 df C 18.777619 3.606957 18.355801 0.000324 0.000154 -0.000366 df C 21.331423 14.776332 23.076451 0.000387 0.000462 0.000682 df H 5.998385 14.229337 4.279110 -0.000259 0.000029 -0.000193 df H 8.683190 16.314884 4.309276 -0.000229 0.000280 -0.000174 df H 5.658699 17.441404 5.298089 0.000240 -0.000118 -0.000379 df H 12.511093 6.302590 11.127240 -0.000027 -0.000370 0.000658 df H 14.617871 4.584292 9.097718 0.000304 -0.000621 0.000046 df H 11.343350 4.938674 8.240964 -0.000192 0.000130 -0.000150 df H 3.517626 14.304145 17.846157 -0.000140 0.000364 -0.000364 df H 5.231115 15.147534 15.035158 0.000181 0.000012 0.000088 df H 3.904859 17.571922 17.004807 -0.000383 -0.000023 0.000303 df H 14.995262 6.634863 21.143489 0.000015 0.000314 0.000190 df H 11.742156 7.046428 22.040418 -0.000074 -0.000093 0.000186 df H 13.889600 9.677464 22.105525 -0.000587 0.000300 -0.000034 df H 5.616635 26.798009 20.248554 -0.000077 0.000117 0.000066 df H 3.945355 27.089269 17.313525 -0.000106 -0.000202 -0.000142 df H 7.242718 27.871531 17.452664 -0.000119 0.000100 -0.000188 df H 4.270105 19.959098 8.674939 0.000067 0.000056 0.000050 df H 3.900832 21.746298 5.798901 -0.000094 -0.000262 -0.000100 df H 2.335744 22.745033 8.636996 0.000129 0.000058 -0.000056 df H 14.345160 22.889246 1.801830 -0.000364 0.000040 -0.000269 df H 17.214597 21.299667 2.706215 0.000250 -0.000476 -0.000010 df H 15.900491 23.672671 4.725804 -0.000083 0.000247 0.000609 df H 15.722004 18.167190 23.789779 -0.000449 0.000253 -0.000166 df H 13.241383 17.265789 21.682538 0.000016 0.000540 0.000110 df H 12.502438 18.912118 24.563025 0.000439 -0.000014 -0.000199 df H 13.069553 27.551331 22.192292 -0.000205 -0.000165 0.000341 df H 10.000313 28.443251 21.109039 0.000521 -0.000102 -0.000029 df H 12.153713 30.829250 22.196310 -0.000266 0.000316 0.000187 df H 22.466269 32.679253 15.634478 0.000185 -0.000048 0.000340 df H 25.226310 32.428393 17.586699 -0.000339 0.000089 0.000098 df H 22.610912 34.353580 18.587852 0.000246 -0.000438 -0.000342 df H 21.180967 32.361489 4.359783 -0.000353 -0.000107 -0.000186 df H 21.910001 29.047813 4.424164 -0.000437 -0.000178 -0.000457 df H 24.224003 31.321982 5.426857 0.000068 0.000753 0.000283 df H 8.648251 29.671661 9.142947 -0.000015 0.000346 0.000116 df H 10.430573 32.356911 8.074763 -0.000175 -0.000310 0.000078 df H 11.231955 30.835430 11.004791 -0.000059 0.000045 -0.000064 df H 24.799568 20.880041 1.923290 -0.000367 -0.000445 0.000057 df H 22.031255 19.166773 2.891065 0.000144 -0.000103 0.000218 df H 24.747874 19.223477 4.888955 -0.000076 0.000272 0.000213 df H 28.875957 30.681617 6.140918 -0.000162 -0.000001 0.000407 df H 30.399349 31.485494 9.060760 -0.000299 0.000124 -0.000166 df H 27.038221 31.068342 8.981186 0.000282 -0.000269 -0.000021 df H 33.468474 27.673825 17.528990 -0.000283 0.000011 -0.000117 df H 32.476553 24.434280 17.678374 -0.000006 -0.000093 -0.000169 df H 32.371599 26.393744 20.467755 0.000085 0.000036 -0.000002 df H 19.900605 21.816771 23.889305 0.000307 -0.000009 0.000140 df H 20.216473 24.319181 21.635832 -0.000057 0.000037 -0.000279 df H 22.073074 24.362663 24.483193 0.000262 -0.000153 -0.000058 df H 31.611095 21.670053 21.263695 -0.000141 0.000187 0.000117 df H 32.510519 18.563416 22.297510 -0.000142 -0.000026 0.000121 df H 29.237549 19.457444 22.215297 -0.000050 -0.000092 0.000292 df H 29.128429 8.788625 15.575856 0.000178 -0.000516 -0.000085 df H 27.351956 6.579962 17.434067 0.000169 -0.000014 0.000011 df H 30.329064 7.737227 18.577869 -0.000280 -0.000298 -0.000121 df H 26.499327 8.457816 5.272120 0.000015 0.000434 -0.000379 df H 29.396384 9.956499 4.337071 -0.000133 -0.000071 -0.000385 df H 26.474390 11.683335 4.286257 0.000551 -0.000066 -0.000196 df H 33.415703 22.515291 8.967477 -0.000089 -0.000093 -0.000158 df H 34.817867 19.574124 8.003070 -0.000049 0.000302 -0.000098 df H 33.190948 19.795364 10.982936 0.000107 0.000082 -0.000014 df H 17.763112 12.722214 1.899441 0.000092 0.000363 0.000256 df H 17.874188 16.058814 2.492703 -0.000036 -0.000129 -0.000386 df H 16.350884 14.004875 4.709034 0.000317 0.000062 -0.000046 df H 23.964245 4.195706 6.076172 -0.000312 -0.000022 0.000270 df H 24.011901 2.640641 9.086868 0.000232 0.000083 -0.000003 df H 25.409260 5.713832 8.761182 0.000204 -0.000077 -0.000312 df H 18.698945 3.363352 20.412755 0.000292 -0.000174 -0.000405 df H 19.323338 1.813213 17.470065 -0.000318 -0.000048 0.000196 df H 16.941433 4.219258 17.622185 0.000058 -0.000407 -0.000015 df H 22.875870 15.022694 21.723981 -0.000503 -0.000148 0.000218 df H 21.917590 13.510457 24.606659 0.000006 0.000815 -0.000433 df H 20.795473 16.620776 23.852162 0.000135 -0.000432 -0.000093 df binding energy -20.8399235Ha -567.08341eV -13077.511kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.3622470Ha Electrostatic = 2.2783473Ha Exchange-correlation = 7.3362214Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3981676Ha ===================== Total DFT-D energy = -18979.0223335Ha Total Energy Binding E Time Iter Ef -18979.022334Ha -20.8399235Ha 291.2m 15 Df binding energy extrapolated to T=0K -20.8399235 Ha -567.08341 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 312 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.822514 11.105537 9.353425 2 S 7.528174 11.535752 11.372750 3 Au 8.410712 9.906639 4.650583 4 S 7.195254 10.396072 2.597962 5 Au 9.556766 12.837856 7.028757 6 Au 11.568764 14.085349 8.542231 7 Au 7.257409 13.382810 5.500213 8 Au 7.761264 8.174044 6.987161 9 Au 5.659454 9.329804 8.452170 10 Au 8.504394 5.918191 5.487813 11 Au 12.369137 11.924364 7.061852 12 Au 14.477408 10.717422 8.389701 13 Au 11.646987 14.228201 5.696231 14 Au 14.330009 10.741349 5.554628 15 Au 7.175304 11.079398 6.982382 16 S 4.056930 8.419004 10.013096 17 S 16.036026 10.407529 3.880690 18 Au 12.726421 8.964669 7.020838 19 Au 11.567691 10.388877 9.375924 20 S 12.576325 11.286080 11.400261 21 Au 10.775708 11.467859 4.689312 22 S 11.825334 12.272157 2.645227 23 Au 12.760414 6.569603 8.495267 24 S 11.119719 16.309898 4.571661 25 S 11.585330 15.820580 10.223812 26 Au 10.497132 6.997050 7.009753 27 S 14.254109 5.675738 10.162315 28 Au 12.855968 6.485579 5.653741 29 S 14.919695 5.897594 4.535012 30 S 16.399854 9.799038 9.530011 31 Au 8.404224 5.744851 8.326935 32 S 6.619534 4.529865 9.426208 33 S 7.297708 4.596042 3.879551 34 S 6.659538 15.034984 3.850247 35 Au 9.558746 8.376931 9.349625 36 S 9.798916 7.106028 11.406929 37 Au 10.940296 8.625002 4.657917 38 S 11.105369 7.306226 2.610017 39 Au 7.122157 13.488115 8.342423 40 Au 5.548918 9.307756 5.609656 41 S 3.964060 7.834693 4.524118 42 S 6.954732 15.601572 9.502119 43 Au 5.305452 6.463991 9.643412 44 Au 5.627871 6.196733 4.279798 45 Au 9.275739 15.731240 9.810314 46 Au 8.877383 15.695834 4.266318 47 Au 15.358655 7.710327 9.767492 48 Au 15.520072 8.155853 4.297175 49 Au 10.981558 5.248610 3.751521 50 S 10.987014 3.084710 4.691161 51 Au 11.079722 3.372743 7.016788 52 Au 10.555288 5.182590 10.282033 53 S 11.249986 3.136391 9.341308 54 Au 13.647395 13.223383 3.780867 55 S 15.526471 14.315838 4.693464 56 Au 15.230136 14.244550 7.016289 57 Au 13.871979 12.888719 10.263758 58 S 15.308289 14.512012 9.343679 59 Au 5.457431 11.533599 3.702006 60 S 3.569830 12.634097 4.584197 61 Au 3.719291 12.385323 6.910232 62 Au 5.511774 11.863415 10.198254 63 S 3.411131 12.328077 9.233577 64 Au 10.021610 9.980069 7.009457 65 C 3.663256 8.362148 2.787459 66 C 6.862906 3.092310 4.846790 67 C 2.533243 8.305843 8.986189 68 C 7.080480 4.196442 11.177518 69 C 3.051669 14.086533 9.624556 70 C 2.137616 11.562550 4.162155 71 C 8.177511 11.722336 1.795653 72 C 7.342156 9.898947 12.183796 73 C 6.343624 15.353214 11.221295 74 C 12.257234 17.266481 9.304041 75 C 11.749722 16.333243 2.841226 76 C 5.570410 16.164531 4.805235 77 C 12.503174 10.752254 1.872127 78 C 15.262149 16.100332 4.337767 79 C 17.009272 13.940226 9.740602 80 C 11.230004 12.255729 12.184351 81 C 16.444227 10.408401 11.264581 82 C 15.147243 4.347887 9.261012 83 C 14.587814 5.414407 2.791172 84 C 17.588485 10.821603 4.773003 85 C 9.479335 7.503235 1.780449 86 C 12.635115 2.367914 4.301426 87 C 9.936688 1.908719 9.713472 88 C 11.288103 7.819298 12.211532 89 H 3.174209 7.529841 2.264407 90 H 4.594946 8.633465 2.280370 91 H 2.994454 9.229593 2.803628 92 H 6.620585 3.335187 5.888282 93 H 7.735444 2.425903 4.814305 94 H 6.002642 2.613434 4.360930 95 H 1.861447 7.569427 9.443780 96 H 2.768187 8.015730 7.956263 97 H 2.066362 9.298661 8.998556 98 H 7.935151 3.511018 11.188653 99 H 6.213681 3.728809 11.663287 100 H 7.350060 5.121093 11.697740 101 H 2.972195 14.180896 10.715074 102 H 2.087792 14.335024 9.161923 103 H 3.832681 14.748979 9.235552 104 H 2.259642 10.561900 4.590580 105 H 2.064231 11.507645 3.068646 106 H 1.236023 12.036153 4.570502 107 H 7.591132 12.112468 0.953488 108 H 9.109572 11.271298 1.432067 109 H 8.414178 12.527038 2.500788 110 H 8.319726 9.613663 12.589009 111 H 7.007038 9.136662 11.473905 112 H 6.616005 10.007862 12.998193 113 H 6.916110 14.579537 11.743655 114 H 5.291938 15.051520 11.170422 115 H 6.431468 16.314136 11.745781 116 H 11.888637 17.293116 8.273409 117 H 13.349188 17.160367 9.306480 118 H 11.965180 18.179131 9.836268 119 H 11.208485 17.124963 2.307098 120 H 11.594273 15.371441 2.341167 121 H 12.818790 16.574879 2.871769 122 H 4.576458 15.701567 4.838239 123 H 5.519622 17.122540 4.272981 124 H 5.943695 16.317407 5.823484 125 H 13.123366 11.049242 1.017761 126 H 11.658438 10.142619 1.529886 127 H 13.096011 10.172626 2.587124 128 H 15.280499 16.236013 3.249634 129 H 16.086643 16.661406 4.794748 130 H 14.308010 16.440658 4.752639 131 H 17.710754 14.644358 9.275942 132 H 17.185852 12.930064 9.354992 133 H 17.130312 13.966968 10.831069 134 H 10.530947 11.544938 12.641676 135 H 10.698097 12.869156 11.449189 136 H 11.680568 12.892166 12.955948 137 H 16.727871 11.467298 11.252263 138 H 17.203826 9.823337 11.799334 139 H 15.471845 10.296436 11.755829 140 H 15.414101 4.650740 8.242388 141 H 14.474032 3.481966 9.225711 142 H 16.049449 4.094364 9.830985 143 H 14.022840 4.475684 2.789886 144 H 15.555896 5.268753 2.295079 145 H 14.009644 6.182555 2.268190 146 H 17.682828 11.914579 4.745384 147 H 18.424822 10.358180 4.235042 148 H 17.563893 10.475255 5.811920 149 H 9.399834 6.732306 1.005141 150 H 9.458613 8.497958 1.319082 151 H 8.652515 7.411061 2.491913 152 H 12.681332 2.220272 3.215372 153 H 12.706551 1.397367 4.808564 154 H 13.446001 3.023630 4.636218 155 H 9.895055 1.779809 10.801965 156 H 10.225470 0.959511 9.244760 157 H 8.965020 2.232735 9.325259 158 H 12.105389 7.949667 11.495835 159 H 11.598289 7.149426 13.021283 160 H 11.004491 8.795336 12.622021 ---------------------------------------------------------------------- Energy is -20.839923480 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.101 4.544 Dihedral: 7 39 9 40 -5.226 -5.496 Dihedral: 40 9 31 10 5.763 5.258 Dihedral: 10 31 23 28 -5.077 -5.341 Dihedral: 28 23 12 14 5.361 4.829 Dihedral: 14 12 6 13 -5.004 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 312 -18979.0223335 -0.0001027 0.000966 0.025365 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624051Ha -20.4416414Ha 1.46E-02 291.3m 1 Ef -18978.617322Ha -20.4349118Ha 1.14E-02 291.3m 2 Ef -18978.625042Ha -20.4426318Ha 2.51E-03 291.4m 3 Ef -18978.624333Ha -20.4419227Ha 1.24E-03 291.4m 4 Ef -18978.624222Ha -20.4418119Ha 8.46E-04 291.5m 5 Ef -18978.624181Ha -20.4417706Ha 5.69E-04 291.5m 6 Ef -18978.624178Ha -20.4417675Ha 9.13E-05 291.6m 7 Ef -18978.624198Ha -20.4417878Ha 3.90E-05 291.6m 8 Ef -18978.624203Ha -20.4417927Ha 1.92E-05 291.7m 9 Ef -18978.624204Ha -20.4417943Ha 1.08E-05 291.7m 10 Ef -18978.624205Ha -20.4417950Ha 6.36E-06 291.8m 11 Ef -18978.624206Ha -20.4417957Ha 2.61E-06 291.8m 12 Ef -18978.624206Ha -20.4417960Ha 1.23E-06 291.9m 13 Ef -18978.624206Ha -20.4417962Ha 7.35E-07 291.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16962Ha -4.615eV Energy of Lowest Unoccupied Molecular Orbital: -0.11574Ha -3.149eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.669567 20.988680 17.671904 0.000210 -0.000382 -0.000181 df S 14.227107 21.791529 21.489544 0.000135 -0.000238 -0.000224 df Au 15.892972 18.721657 8.793315 0.000411 -0.000177 0.000169 df S 13.603367 19.653417 4.911677 -0.000356 -0.000225 0.000074 df Au 18.059739 24.257915 13.282977 0.000771 -0.000101 0.000005 df Au 21.856962 26.615025 16.142462 -0.001073 0.000568 -0.000359 df Au 13.714236 25.291299 10.397016 0.000436 0.001955 -0.000361 df Au 14.668240 15.445684 13.207610 0.000095 0.000079 -0.000035 df Au 10.697000 17.626908 15.972561 -0.000625 -0.000906 -0.000215 df Au 16.070968 11.184339 10.368261 -0.001158 -0.000207 0.000087 df Au 23.377140 22.536556 13.343060 -0.000170 0.000170 0.000327 df Au 27.360875 20.252102 15.852831 -0.001058 0.001347 -0.000139 df Au 22.006747 26.888593 10.765725 0.000591 -0.001266 0.000181 df Au 27.083477 20.302787 10.495150 0.001389 -0.001131 0.000189 df Au 13.554884 20.937327 13.197269 -0.000152 0.000068 -0.000223 df S 7.654927 15.903828 18.912918 -0.000004 -0.000009 0.000207 df S 30.312825 19.663557 7.341284 -0.000156 0.000232 -0.000009 df Au 24.049544 16.944594 13.268872 0.000341 0.000185 -0.000389 df Au 21.860958 19.637939 17.718320 0.000274 -0.000134 0.000483 df S 23.761308 21.332306 21.546178 0.000311 -0.000429 -0.000465 df Au 20.364069 21.672605 8.860362 0.000159 0.000560 -0.000072 df S 22.346605 23.186341 5.000002 0.000326 0.000181 0.000407 df Au 24.113901 12.415745 16.050794 0.001634 -0.000068 0.000034 df S 21.013970 30.822147 8.639932 -0.000047 -0.000060 0.000018 df S 21.891975 29.907316 19.308070 0.000127 0.000400 0.000500 df Au 19.837768 13.222618 13.244111 -0.000313 -0.000125 0.000160 df S 26.941973 10.720964 19.194225 0.000483 -0.000070 -0.000430 df Au 24.297497 12.259238 10.679894 -0.001654 0.000298 -0.000198 df S 28.194662 11.145348 8.571296 -0.000095 0.000095 -0.000320 df S 30.991941 18.516204 18.014380 -0.000224 -0.000239 0.001132 df Au 15.881496 10.850789 15.733013 0.001175 -0.000335 -0.000133 df S 12.510662 8.562256 17.811927 -0.000448 0.000051 -0.000235 df S 13.783977 8.678187 7.338367 0.000026 0.000211 0.000021 df S 12.582409 28.420933 7.287045 -0.001061 -0.000049 0.000142 df Au 18.069977 15.831915 17.670447 0.000165 -0.000048 0.000157 df S 18.522898 13.427224 21.555468 0.000043 -0.000031 -0.000686 df Au 20.674556 16.299266 8.798862 0.000712 -0.000121 0.000080 df S 20.979053 13.804541 4.933240 0.000085 -0.000161 0.000470 df Au 13.461093 25.488969 15.766433 -0.000829 -0.001206 -0.000022 df Au 10.485306 17.589726 10.602462 0.000544 0.001315 -0.000344 df S 7.494068 14.806719 8.550381 0.000102 -0.000163 -0.000112 df S 13.140713 29.487333 17.952672 0.000232 0.000180 -0.000813 df Au 10.022442 12.212509 18.217544 0.000128 -0.000187 0.000286 df Au 10.632381 11.707114 8.098044 0.000009 0.000198 0.000266 df Au 17.527093 29.733750 18.528561 0.000027 -0.000278 0.000287 df Au 16.773692 29.667163 8.071850 0.000166 0.000429 -0.000214 df Au 29.026324 14.568272 18.451773 0.000067 0.000154 0.000033 df Au 29.334470 15.409161 8.126462 -0.000294 0.000103 0.000414 df Au 20.750637 9.917725 7.089848 -0.000239 -0.000072 0.000030 df S 20.765236 5.827805 8.864993 0.000118 -0.000048 -0.000074 df Au 20.937337 6.375290 13.259202 -0.000132 0.000261 0.000249 df Au 19.947561 9.793031 19.430047 -0.000160 0.000257 0.000370 df S 21.258073 5.924435 17.651277 -0.000296 -0.000304 0.000026 df Au 25.788570 24.989279 7.145629 -0.000431 -0.000129 -0.000006 df S 29.341223 27.053774 8.868568 -0.000099 -0.000310 0.000559 df Au 28.784054 26.917892 13.256348 0.000083 0.000022 -0.000760 df Au 26.215100 24.354694 19.395837 0.000064 -0.000086 0.000086 df S 28.930612 27.420347 17.655610 0.000142 -0.000088 0.000108 df Au 10.314441 21.796598 6.998433 -0.000147 0.000126 0.000250 df S 6.744498 23.873610 8.662653 0.000183 0.000119 -0.000280 df Au 7.023400 23.404328 13.059692 0.000077 -0.000164 0.000228 df Au 10.416522 22.418074 19.269179 -0.000257 -0.000147 -0.000023 df S 6.445123 23.296849 17.450235 0.000223 0.000014 -0.000227 df Au 18.938553 18.861281 13.245787 -0.000038 0.000197 -0.000201 df C 6.931466 15.798549 5.265448 -0.000189 -0.000096 0.000345 df C 12.965997 5.840470 9.175975 0.000199 0.000381 -0.000340 df C 4.781812 15.693689 16.964896 -0.000278 -0.000005 0.000079 df C 13.381357 7.937899 21.123593 0.000179 -0.000164 0.000308 df C 5.767596 26.622352 18.185504 0.000100 0.000375 0.000150 df C 4.038594 21.847546 7.865152 0.000055 -0.000359 -0.000179 df C 15.457355 22.165039 3.396286 0.000251 0.000273 0.000036 df C 13.870392 18.699353 23.019708 -0.000041 -0.000705 0.000417 df C 11.994931 29.010121 21.206488 -0.000246 0.000182 0.000496 df C 23.162289 32.634402 17.562847 0.000207 0.000615 -0.000169 df C 22.195644 30.858391 5.365629 0.000522 0.000020 -0.000535 df C 10.524617 30.549473 9.098701 0.000637 -0.000588 -0.000531 df C 23.633710 20.315237 3.541948 -0.000121 0.000285 0.000359 df C 28.840876 30.425477 8.198007 -0.000120 0.000397 -0.000038 df C 32.144750 26.340445 18.404514 -0.000106 -0.000353 -0.000003 df C 21.216297 23.170240 23.024781 -0.000391 0.000236 -0.000023 df C 31.071643 19.662261 21.291750 0.000174 -0.000097 -0.001103 df C 28.625628 8.212745 17.480050 -0.000188 0.000101 0.000333 df C 27.563237 10.237308 5.274537 0.000230 0.000102 0.000629 df C 33.241634 20.449359 9.037079 -0.000139 -0.000103 -0.000303 df C 17.904456 14.173475 3.366801 -0.000640 0.000341 -0.000339 df C 23.879903 4.477208 8.129850 0.000061 0.000020 0.000333 df C 18.772423 3.607366 18.355470 0.000114 0.000098 -0.000253 df C 21.336179 14.774802 23.073576 -0.000100 0.000326 0.000009 df H 5.999196 14.227376 4.282645 -0.000250 0.000074 -0.000088 df H 8.695578 16.298164 4.308371 -0.000385 0.000189 0.000010 df H 5.676034 17.445045 5.291559 0.000125 0.000027 -0.000366 df H 12.514866 6.307208 11.143248 0.000133 -0.000312 0.000508 df H 14.616763 4.583811 9.114722 0.000329 -0.000511 0.000050 df H 11.339324 4.930884 8.263420 -0.000268 0.000005 -0.000256 df H 3.511232 14.299227 17.824445 -0.000121 0.000155 -0.000232 df H 5.230355 15.151612 15.018724 0.000154 0.000119 0.000326 df H 3.903566 17.571811 16.992703 -0.000162 0.000137 0.000384 df H 15.001833 6.649543 21.148333 -0.000059 0.000339 0.000271 df H 11.746928 7.046680 22.039921 0.000088 -0.000101 0.000136 df H 13.881678 9.686904 22.106450 -0.000650 0.000008 -0.000134 df H 5.615982 26.802481 20.245639 -0.000095 0.000094 -0.000057 df H 3.948376 27.093861 17.309248 0.000081 -0.000204 -0.000036 df H 7.246963 27.869612 17.450013 -0.000119 -0.000004 -0.000214 df H 4.272778 19.954034 8.669356 0.000117 -0.000159 0.000142 df H 3.895713 21.750335 5.798439 -0.000154 -0.000164 -0.000161 df H 2.334252 22.738350 8.641272 -0.000002 0.000070 -0.000091 df H 14.346280 22.902789 1.807162 -0.000321 -0.000038 -0.000348 df H 17.216483 21.312507 2.703421 0.000220 -0.000533 -0.000133 df H 15.905741 23.682192 4.731947 -0.000126 0.000164 0.000641 df H 15.716177 18.156130 23.789183 -0.000158 0.000156 0.000021 df H 13.235450 17.260111 21.677050 -0.000035 0.000496 -0.000003 df H 12.496356 18.909177 24.557910 0.000225 0.000138 0.000062 df H 13.086630 27.553744 22.190186 -0.000234 0.000049 0.000384 df H 10.010049 28.432690 21.115484 0.000678 -0.000040 -0.000030 df H 12.158673 30.825274 22.198722 -0.000164 0.000169 0.000201 df H 22.464787 32.679748 15.616226 0.000205 -0.000134 0.000574 df H 25.224988 32.426639 17.569556 -0.000371 -0.000105 0.000240 df H 22.613817 34.362091 18.566437 0.000193 -0.000288 -0.000188 df H 21.179240 32.362893 4.362559 -0.000327 0.000006 -0.000044 df H 21.886597 29.042263 4.423547 -0.000544 -0.000187 -0.000299 df H 24.218899 31.303010 5.417244 0.000087 0.000863 0.000283 df H 8.649276 29.669071 9.157083 0.000207 0.000195 0.000038 df H 10.426827 32.361896 8.097292 -0.000126 -0.000394 0.000050 df H 11.229303 30.831631 11.023171 -0.000167 -0.000055 -0.000335 df H 24.803989 20.878122 1.925332 -0.000184 -0.000343 -0.000260 df H 22.039027 19.159470 2.895971 -0.000040 -0.000166 0.000105 df H 24.757901 19.224422 4.894054 0.000033 0.000241 0.000300 df H 28.874398 30.684719 6.142541 -0.000248 0.000026 0.000567 df H 30.395806 31.486918 9.063766 -0.000561 0.000024 -0.000226 df H 27.037376 31.065488 8.981749 0.000510 -0.000395 -0.000108 df H 33.472480 27.667354 17.524015 -0.000206 -0.000062 -0.000134 df H 32.476539 24.430130 17.679084 -0.000025 -0.000018 -0.000145 df H 32.373069 26.393235 20.465130 0.000002 0.000014 -0.000018 df H 19.894600 21.828287 23.888169 0.000474 0.000136 0.000033 df H 20.214530 24.324633 21.630684 0.000138 -0.000270 -0.000128 df H 22.064511 24.375325 24.482358 0.000104 -0.000182 -0.000041 df H 31.600277 21.665483 21.268298 -0.000065 0.000232 -0.000059 df H 32.512384 18.561198 22.299864 -0.000124 -0.000072 0.000101 df H 29.235472 19.441153 22.220554 -0.000087 -0.000185 0.000278 df H 29.122646 8.793576 15.557578 0.000018 -0.000460 0.000413 df H 27.354271 6.576225 17.414167 0.000237 0.000034 0.000034 df H 30.333360 7.735771 18.552505 -0.000432 -0.000133 -0.000135 df H 26.489006 8.466253 5.271867 -0.000189 0.000129 -0.000325 df H 29.392216 9.957460 4.336299 0.000082 -0.000083 -0.000446 df H 26.475086 11.693666 4.289136 0.000596 -0.000120 -0.000127 df H 33.416712 22.515876 8.980699 -0.000165 0.000242 -0.000210 df H 34.827056 19.572604 8.026762 0.000229 0.000134 -0.000308 df H 33.187747 19.798821 11.001902 0.000058 0.000066 0.000155 df H 17.754353 12.715303 1.902414 0.000099 0.000298 0.000104 df H 17.866802 16.052367 2.492995 0.000069 -0.000135 -0.000400 df H 16.343502 14.001240 4.712843 0.000406 0.000081 -0.000060 df H 23.969629 4.198694 6.076281 -0.000281 -0.000167 -0.000115 df H 24.018899 2.640523 9.085357 0.000381 -0.000298 0.000085 df H 25.412436 5.716470 8.764873 0.000443 0.000058 -0.000164 df H 18.692162 3.365015 20.412378 0.000273 -0.000198 -0.000433 df H 19.317680 1.813135 17.470937 -0.000317 0.000039 0.000207 df H 16.937653 4.220318 17.619736 0.000145 -0.000474 0.000001 df H 22.882599 15.020595 21.722130 -0.000293 -0.000085 0.000115 df H 21.921451 13.506900 24.604631 0.000079 0.000447 -0.000076 df H 20.803892 16.621168 23.851719 0.000113 0.000063 0.000156 df binding energy -20.8400234Ha -567.08613eV -13077.573kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.3850682Ha Electrostatic = 2.3015713Ha Exchange-correlation = 7.3357784Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3982272Ha ===================== Total DFT-D energy = -18979.0224335Ha Total Energy Binding E Time Iter Ef -18979.022433Ha -20.8400234Ha 292.1m 15 Df binding energy extrapolated to T=0K -20.8400234 Ha -567.08613 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 313 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.821155 11.106731 9.351569 2 S 7.528661 11.531581 11.371777 3 Au 8.410199 9.907074 4.653222 4 S 7.198592 10.400140 2.599147 5 Au 9.556802 12.836736 7.029049 6 Au 11.566206 14.084065 8.542223 7 Au 7.257261 13.383579 5.501864 8 Au 7.762098 8.173504 6.989166 9 Au 5.660609 9.327758 8.452315 10 Au 8.504390 5.918497 5.486648 11 Au 12.370650 11.925832 7.060844 12 Au 14.478751 10.716951 8.388957 13 Au 11.645469 14.228831 5.696976 14 Au 14.331959 10.743772 5.553794 15 Au 7.172935 11.079556 6.983694 16 S 4.050813 8.415943 10.008285 17 S 16.040856 10.405506 3.884840 18 Au 12.726471 8.966693 7.021585 19 Au 11.568321 10.391950 9.376131 20 S 12.573942 11.288570 11.401746 21 Au 10.776201 11.468648 4.688702 22 S 11.825314 12.269683 2.645887 23 Au 12.760527 6.570129 8.493714 24 S 11.120114 16.310378 4.572055 25 S 11.584734 15.826270 10.217390 26 Au 10.497695 6.997108 7.008481 27 S 14.257078 5.673290 10.157147 28 Au 12.857682 6.487310 5.651557 29 S 14.919973 5.897864 4.535735 30 S 16.400229 9.798353 9.532799 31 Au 8.404126 5.741990 8.325552 32 S 6.620357 4.530951 9.425666 33 S 7.294167 4.592299 3.883297 34 S 6.658324 15.039710 3.856138 35 Au 9.562220 8.377888 9.350798 36 S 9.801896 7.105381 11.406662 37 Au 10.940504 8.625200 4.656157 38 S 11.101637 7.305048 2.610558 39 Au 7.123304 13.488181 8.343237 40 Au 5.548585 9.308082 5.610581 41 S 3.965690 7.835378 4.524667 42 S 6.953766 15.604024 9.500145 43 Au 5.303648 6.462581 9.640309 44 Au 5.626414 6.195138 4.285300 45 Au 9.274938 15.734423 9.804892 46 Au 8.876256 15.699187 4.271439 47 Au 15.360069 7.709198 9.764258 48 Au 15.523133 8.154177 4.300339 49 Au 10.980764 5.248234 3.751786 50 S 10.988490 3.083942 4.691152 51 Au 11.079562 3.373658 7.016468 52 Au 10.555795 5.182249 10.281938 53 S 11.249288 3.135076 9.340653 54 Au 13.646724 13.223757 3.781304 55 S 15.526707 14.316240 4.693044 56 Au 15.231865 14.244335 7.014957 57 Au 13.872434 12.887949 10.263835 58 S 15.309421 14.510223 9.342947 59 Au 5.458167 11.534263 3.703412 60 S 3.569035 12.633370 4.584079 61 Au 3.716623 12.385037 6.910891 62 Au 5.512186 11.863134 10.196810 63 S 3.410612 12.328162 9.234267 64 Au 10.021851 9.980960 7.009369 65 C 3.667974 8.360232 2.786355 66 C 6.861310 3.090644 4.855717 67 C 2.530426 8.304743 8.977436 68 C 7.081109 4.200555 11.178124 69 C 3.052081 14.087942 9.623354 70 C 2.137132 11.561223 4.162059 71 C 8.179680 11.729234 1.797237 72 C 7.339895 9.895272 12.181505 73 C 6.347444 15.351495 11.221990 74 C 12.256956 17.269382 9.293858 75 C 11.745429 16.329557 2.839369 76 C 5.569388 16.166085 4.814825 77 C 12.506421 10.750361 1.874318 78 C 15.261934 16.100469 4.338199 79 C 17.010269 13.938763 9.739249 80 C 11.227181 12.261163 12.184189 81 C 16.442405 10.404820 11.267109 82 C 15.148030 4.345997 9.250044 83 C 14.585837 5.417350 2.791165 84 C 17.590715 10.821335 4.782216 85 C 9.474630 7.500280 1.781635 86 C 12.636700 2.369237 4.302131 87 C 9.933938 1.908936 9.713297 88 C 11.290620 7.818488 12.210011 89 H 3.174638 7.528803 2.266278 90 H 4.601502 8.624617 2.279892 91 H 3.003628 9.231520 2.800172 92 H 6.622582 3.337630 5.896753 93 H 7.734858 2.425649 4.823303 94 H 6.000512 2.609311 4.372814 95 H 1.858064 7.566825 9.432290 96 H 2.767785 8.017888 7.947567 97 H 2.065678 9.298602 8.992151 98 H 7.938628 3.518787 11.191216 99 H 6.216206 3.728943 11.663024 100 H 7.345868 5.126089 11.698230 101 H 2.971849 14.183262 10.713531 102 H 2.089391 14.337454 9.159660 103 H 3.834928 14.747964 9.234149 104 H 2.261057 10.559220 4.587626 105 H 2.061522 11.509782 3.068402 106 H 1.235233 12.032617 4.572764 107 H 7.591725 12.119634 0.956309 108 H 9.110571 11.278093 1.430589 109 H 8.416956 12.532077 2.504038 110 H 8.316643 9.607810 12.588693 111 H 7.003899 9.133657 11.471001 112 H 6.612787 10.006306 12.995486 113 H 6.925146 14.580814 11.742541 114 H 5.297090 15.045932 11.173833 115 H 6.434092 16.312032 11.747058 116 H 11.887853 17.293378 8.263751 117 H 13.348489 17.159438 9.297409 118 H 11.966717 18.183636 9.824935 119 H 11.207571 17.125705 2.308567 120 H 11.581889 15.368504 2.340840 121 H 12.816089 16.564839 2.866682 122 H 4.577000 15.700196 4.845720 123 H 5.517639 17.125178 4.284902 124 H 5.942291 16.315397 5.833211 125 H 13.125706 11.048226 1.018842 126 H 11.662551 10.138755 1.532482 127 H 13.101317 10.173126 2.589822 128 H 15.279673 16.237654 3.250493 129 H 16.084768 16.662159 4.796338 130 H 14.307563 16.439148 4.752937 131 H 17.712874 14.640933 9.273309 132 H 17.185844 12.927868 9.355368 133 H 17.131090 13.966699 10.829680 134 H 10.527769 11.551032 12.641075 135 H 10.697069 12.872041 11.446465 136 H 11.676036 12.898866 12.955506 137 H 16.722146 11.464880 11.254699 138 H 17.204813 9.822163 11.800580 139 H 15.470746 10.287815 11.758611 140 H 15.411041 4.653360 8.232716 141 H 14.475257 3.479989 9.215180 142 H 16.051723 4.093593 9.817563 143 H 14.017378 4.480148 2.789752 144 H 15.553691 5.269261 2.294670 145 H 14.010012 6.188022 2.269713 146 H 17.683363 11.914888 4.752381 147 H 18.429684 10.357376 4.247579 148 H 17.562199 10.477085 5.821956 149 H 9.395199 6.728649 1.006714 150 H 9.454704 8.494547 1.319236 151 H 8.648609 7.409137 2.493929 152 H 12.684181 2.221853 3.215430 153 H 12.710254 1.397305 4.807764 154 H 13.447682 3.025026 4.638171 155 H 9.891466 1.780689 10.801765 156 H 10.222476 0.959470 9.245222 157 H 8.963020 2.233296 9.323963 158 H 12.108950 7.948556 11.494856 159 H 11.600332 7.147544 13.020210 160 H 11.008946 8.795543 12.621786 ---------------------------------------------------------------------- Energy is -20.840023444 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.120 4.544 Dihedral: 7 39 9 40 -5.242 -5.496 Dihedral: 40 9 31 10 5.799 5.258 Dihedral: 10 31 23 28 -5.120 -5.341 Dihedral: 28 23 12 14 5.392 4.829 Dihedral: 14 12 6 13 -4.998 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 313 -18979.0224335 -0.0001000 0.001132 0.021228 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624186Ha -20.4417763Ha 1.46E-02 292.2m 1 Ef -18978.617364Ha -20.4349540Ha 1.14E-02 292.3m 2 Ef -18978.625083Ha -20.4426729Ha 2.51E-03 292.3m 3 Ef -18978.624374Ha -20.4419640Ha 1.23E-03 292.4m 4 Ef -18978.624264Ha -20.4418544Ha 8.43E-04 292.4m 5 Ef -18978.624225Ha -20.4418146Ha 5.74E-04 292.5m 6 Ef -18978.624222Ha -20.4418116Ha 9.12E-05 292.5m 7 Ef -18978.624242Ha -20.4418322Ha 3.86E-05 292.6m 8 Ef -18978.624247Ha -20.4418366Ha 1.87E-05 292.6m 9 Ef -18978.624248Ha -20.4418381Ha 1.06E-05 292.7m 10 Ef -18978.624249Ha -20.4418389Ha 6.41E-06 292.7m 11 Ef -18978.624250Ha -20.4418399Ha 2.57E-06 292.8m 12 Ef -18978.624250Ha -20.4418403Ha 1.11E-06 292.8m 13 Ef -18978.624251Ha -20.4418405Ha 6.60E-07 292.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16961Ha -4.615eV Energy of Lowest Unoccupied Molecular Orbital: -0.11578Ha -3.150eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.666784 20.989627 17.669098 0.000056 -0.000259 -0.000237 df S 14.228160 21.786414 21.487842 0.000201 -0.000576 -0.000150 df Au 15.891577 18.723475 8.796712 0.000312 -0.000179 0.000183 df S 13.608218 19.658200 4.913256 -0.000258 -0.000245 0.000185 df Au 18.057859 24.256640 13.282384 0.000616 -0.000113 0.000057 df Au 21.853728 26.613951 16.141565 -0.001166 0.000546 -0.000315 df Au 13.712649 25.292621 10.400941 0.000489 0.001949 -0.000213 df Au 14.669832 15.445146 13.210973 0.000061 0.000089 0.000088 df Au 10.699124 17.622251 15.973137 -0.000358 -0.000863 -0.000427 df Au 16.069330 11.185706 10.366437 -0.001171 -0.000150 -0.000002 df Au 23.378075 22.538517 13.339760 -0.000133 0.000203 0.000279 df Au 27.362156 20.253111 15.851186 -0.001029 0.001310 -0.000180 df Au 22.003183 26.889331 10.764749 0.000552 -0.001203 0.000164 df Au 27.084622 20.307143 10.492249 0.001380 -0.001031 0.000144 df Au 13.550932 20.937719 13.200019 -0.000199 0.000045 -0.000140 df S 7.644227 15.900478 18.905808 -0.000408 0.000008 0.000202 df S 30.321546 19.662898 7.346571 -0.000353 0.000155 -0.000125 df Au 24.049444 16.948588 13.269890 0.000349 0.000252 -0.000248 df Au 21.860651 19.643754 17.717605 0.000289 -0.000136 0.000435 df S 23.758159 21.336522 21.548830 0.000231 -0.000437 -0.000435 df Au 20.364625 21.672264 8.856818 0.000260 0.000624 -0.000316 df S 22.344669 23.183682 4.998236 -0.000064 0.000001 0.000409 df Au 24.114200 12.418072 16.047777 0.001551 -0.000004 -0.000080 df S 21.013782 30.822897 8.641125 0.000020 -0.000087 -0.000122 df S 21.893353 29.914317 19.296900 0.000335 0.000506 0.000269 df Au 19.839009 13.222498 13.242237 -0.000144 -0.000142 0.000211 df S 26.945121 10.716136 19.187017 0.000395 0.000148 -0.000211 df Au 24.299892 12.263203 10.676431 -0.001445 0.000222 -0.000382 df S 28.195154 11.148468 8.572707 -0.000154 0.000359 -0.000010 df S 30.990265 18.516047 18.017269 -0.000205 -0.000117 0.001177 df Au 15.881855 10.848927 15.732152 0.000943 -0.000482 -0.000045 df S 12.512773 8.564801 17.812278 -0.000328 0.000101 -0.000265 df S 13.779986 8.670898 7.343607 0.000090 0.000225 -0.000042 df S 12.580672 28.427599 7.295730 -0.000776 -0.000203 -0.000039 df Au 18.075201 15.832972 17.671818 0.000214 -0.000042 0.000250 df S 18.525902 13.424580 21.554620 0.000247 -0.000109 -0.000525 df Au 20.674403 16.299316 8.796891 0.000784 -0.000193 -0.000104 df S 20.975317 13.801995 4.935021 -0.000035 -0.000128 0.000530 df Au 13.463262 25.489656 15.768392 -0.000761 -0.001385 -0.000101 df Au 10.484874 17.590465 10.604174 0.000454 0.001310 -0.000314 df S 7.497260 14.807874 8.551226 0.000283 -0.000125 -0.000082 df S 13.140737 29.491339 17.951795 0.000359 0.000390 -0.000780 df Au 10.018484 12.210830 18.215100 0.000265 -0.000321 0.000336 df Au 10.630492 11.703041 8.104642 -0.000083 0.000263 0.000338 df Au 17.526732 29.738561 18.522710 -0.000146 -0.000337 0.000300 df Au 16.771198 29.672171 8.078140 0.000065 0.000389 -0.000248 df Au 29.028480 14.565039 18.447222 0.000069 0.000174 0.000031 df Au 29.340406 15.409235 8.128999 -0.000306 -0.000051 0.000383 df Au 20.749294 9.915418 7.090069 -0.000261 0.000008 -0.000071 df S 20.766388 5.825489 8.866232 0.000231 -0.000169 -0.000006 df Au 20.937817 6.376599 13.259127 -0.000142 0.000351 0.000143 df Au 19.949583 9.790263 19.430114 -0.000210 0.000298 0.000440 df S 21.259214 5.921155 17.650820 0.000020 -0.000202 -0.000066 df Au 25.787366 24.990140 7.145354 -0.000274 -0.000055 0.000078 df S 29.341124 27.054759 8.866469 -0.000115 -0.000144 0.000487 df Au 28.787186 26.917865 13.255074 0.000126 0.000052 -0.000733 df Au 26.216829 24.354261 19.396338 0.000116 -0.000108 0.000051 df S 28.933512 27.418099 17.654504 0.000127 -0.000153 0.000214 df Au 10.315926 21.796587 6.999968 -0.000102 0.000074 0.000276 df S 6.743528 23.872389 8.661933 0.000200 0.000147 -0.000398 df Au 7.020565 23.405325 13.060123 0.000038 -0.000115 0.000271 df Au 10.417377 22.418032 19.267288 -0.000240 -0.000075 -0.000070 df S 6.444329 23.297708 17.451281 0.000235 -0.000151 -0.000158 df Au 18.938481 18.862642 13.245195 -0.000086 0.000273 -0.000178 df C 6.938664 15.796352 5.263759 -0.000077 -0.000165 -0.000115 df C 12.964866 5.836240 9.189723 -0.000261 -0.000097 0.000009 df C 4.776672 15.692611 16.950865 -0.000330 -0.000150 -0.000081 df C 13.382032 7.943842 21.124300 0.000048 0.000088 0.000258 df C 5.769007 26.625030 18.184785 -0.000043 0.000539 0.000078 df C 4.037642 21.845921 7.865336 0.000064 -0.000273 -0.000016 df C 15.459217 22.172065 3.396832 0.000171 0.000606 0.000026 df C 13.868236 18.696248 23.016532 0.000037 -0.000174 -0.000022 df C 12.000337 29.006874 21.206429 -0.000170 -0.000050 0.000416 df C 23.162023 32.638443 17.547801 -0.000062 0.000621 -0.000214 df C 22.189489 30.851869 5.365761 0.000173 -0.000162 -0.000610 df C 10.521586 30.553232 9.114393 0.000349 -0.000036 -0.000229 df C 23.637504 20.313707 3.542895 -0.000170 0.000153 0.000619 df C 28.840179 30.425401 8.197638 -0.000042 0.000117 0.000045 df C 32.147827 26.339563 18.403364 -0.000068 -0.000209 -0.000132 df C 21.212917 23.176818 23.024112 -0.000311 0.000503 0.000020 df C 31.067447 19.657217 21.296773 -0.000024 -0.000290 -0.000689 df C 28.626059 8.208067 17.463866 -0.000075 -0.000472 -0.000210 df C 27.559599 10.243118 5.274100 -0.000017 0.000189 -0.000069 df C 33.246967 20.449390 9.051264 0.000052 -0.000180 -0.000103 df C 17.900812 14.168657 3.370248 -0.000516 0.000095 -0.000077 df C 23.881229 4.478602 8.130650 -0.000439 0.000471 0.000304 df C 18.768024 3.607147 18.355979 -0.000085 0.000149 0.000022 df C 21.338360 14.772072 23.070105 -0.000612 0.000146 -0.000502 df H 6.000875 14.226501 4.285346 -0.000179 0.000172 0.000052 df H 8.705897 16.285761 4.309283 -0.000570 0.000076 0.000260 df H 5.689770 17.448200 5.287474 0.000057 0.000103 -0.000313 df H 12.515975 6.310919 11.153986 0.000369 -0.000304 0.000044 df H 14.617759 4.583549 9.132327 0.000145 -0.000289 0.000082 df H 11.341116 4.922151 8.279214 0.000070 0.000135 -0.000171 df H 3.504234 14.298876 17.808723 -0.000028 0.000104 -0.000136 df H 5.228714 15.152049 15.005574 0.000124 0.000223 0.000460 df H 3.902403 17.572668 16.978181 -0.000022 0.000233 0.000396 df H 15.007263 6.660976 21.151229 0.000000 0.000304 0.000294 df H 11.750043 7.045818 22.038373 0.000115 -0.000145 0.000102 df H 13.875641 9.693471 22.108816 -0.000632 -0.000108 -0.000145 df H 5.617382 26.805586 20.244695 -0.000059 0.000085 -0.000125 df H 3.951101 27.099147 17.307906 0.000157 -0.000174 0.000015 df H 7.250707 27.869826 17.450397 -0.000156 -0.000050 -0.000160 df H 4.272964 19.950859 8.665975 0.000092 -0.000223 0.000144 df H 3.891926 21.752050 5.798365 -0.000192 -0.000132 -0.000238 df H 2.333180 22.734114 8.644027 -0.000019 0.000009 -0.000139 df H 14.347865 22.907426 1.807237 -0.000208 -0.000114 -0.000327 df H 17.218849 21.320713 2.703410 0.000234 -0.000542 -0.000191 df H 15.906356 23.688730 4.732563 -0.000157 -0.000012 0.000561 df H 15.713210 18.149900 23.789467 0.000226 0.000014 0.000219 df H 13.232120 17.255870 21.674209 -0.000151 0.000276 -0.000167 df H 12.492049 18.908273 24.554200 -0.000066 0.000230 0.000348 df H 13.100388 27.554950 22.186983 -0.000173 0.000143 0.000347 df H 10.016788 28.422641 21.118600 0.000477 -0.000051 -0.000034 df H 12.159685 30.821864 22.200391 -0.000110 0.000242 0.000255 df H 22.461622 32.682741 15.602199 0.000199 -0.000187 0.000570 df H 25.224724 32.425740 17.552502 -0.000223 -0.000233 0.000337 df H 22.618288 34.367589 18.552167 0.000186 -0.000183 -0.000089 df H 21.181904 32.364516 4.366836 -0.000242 0.000059 0.000147 df H 21.867940 29.037250 4.425678 -0.000528 -0.000181 -0.000130 df H 24.216439 31.283159 5.412469 0.000283 0.000930 0.000235 df H 8.649291 29.666756 9.172694 0.000309 0.000068 -0.000001 df H 10.420511 32.365777 8.114149 -0.000099 -0.000480 -0.000007 df H 11.229264 30.830673 11.038166 -0.000163 -0.000178 -0.000375 df H 24.809656 20.877717 1.927189 -0.000031 -0.000299 -0.000417 df H 22.044278 19.157156 2.895041 -0.000058 -0.000084 0.000119 df H 24.761682 19.224600 4.896051 0.000033 0.000286 0.000221 df H 28.873840 30.686597 6.142081 -0.000324 0.000043 0.000461 df H 30.393211 31.488032 9.065950 -0.000538 0.000088 -0.000131 df H 27.035805 31.064805 8.979951 0.000527 -0.000377 -0.000141 df H 33.477612 27.663588 17.521954 -0.000148 -0.000168 -0.000123 df H 32.479756 24.428136 17.681679 0.000004 0.000078 -0.000059 df H 32.374348 26.393740 20.463945 -0.000079 -0.000046 -0.000090 df H 19.887581 21.835457 23.882813 0.000450 0.000133 -0.000008 df H 20.215424 24.331151 21.628008 0.000265 -0.000460 0.000027 df H 22.057020 24.381023 24.484171 -0.000048 -0.000233 -0.000112 df H 31.589233 21.662641 21.271874 0.000024 0.000351 -0.000252 df H 32.513947 18.560212 22.300553 -0.000138 -0.000074 0.000023 df H 29.233106 19.427424 22.225548 0.000054 -0.000220 0.000156 df H 29.114251 8.795124 15.541897 -0.000065 -0.000341 0.000640 df H 27.355495 6.571070 17.402365 0.000208 0.000070 0.000090 df H 30.338554 7.735578 18.531277 -0.000324 -0.000021 -0.000019 df H 26.483254 8.474181 5.273052 -0.000086 0.000320 -0.000257 df H 29.387043 9.962479 4.334939 -0.000122 -0.000028 -0.000298 df H 26.472723 11.701581 4.294037 0.000867 -0.000478 0.000203 df H 33.419447 22.516518 8.994728 -0.000222 0.000395 -0.000245 df H 34.835946 19.573385 8.044901 0.000355 0.000065 -0.000403 df H 33.186501 19.798897 11.015928 0.000012 0.000074 0.000190 df H 17.752971 12.712192 1.903331 0.000135 0.000215 -0.000007 df H 17.861782 16.049247 2.498667 0.000099 0.000054 -0.000442 df H 16.339068 13.994221 4.715340 0.000345 0.000125 -0.000050 df H 23.970184 4.198326 6.076541 -0.000280 -0.000233 -0.000346 df H 24.025703 2.640905 9.086828 0.000526 -0.000739 0.000284 df H 25.414667 5.719011 8.764126 0.000700 0.000158 -0.000060 df H 18.690244 3.364974 20.413169 0.000283 -0.000129 -0.000345 df H 19.309036 1.811916 17.468325 -0.000238 -0.000269 -0.000021 df H 16.933135 4.224017 17.622400 -0.000025 -0.000458 -0.000049 df H 22.885729 15.019022 21.718294 -0.000006 -0.000025 -0.000100 df H 21.924601 13.501663 24.600781 0.000165 0.000067 0.000253 df H 20.807399 16.619464 23.850947 0.000012 0.000535 0.000346 df binding energy -20.8401026Ha -567.08829eV -13077.623kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.4042518Ha Electrostatic = 2.3212832Ha Exchange-correlation = 7.3352058Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3982621Ha ===================== Total DFT-D energy = -18979.0225126Ha Total Energy Binding E Time Iter Ef -18979.022513Ha -20.8401026Ha 293.1m 15 Df binding energy extrapolated to T=0K -20.8401026 Ha -567.08829 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 314 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.819682 11.107232 9.350084 2 S 7.529218 11.528874 11.370876 3 Au 8.409460 9.908036 4.655019 4 S 7.201159 10.402671 2.599983 5 Au 9.555807 12.836061 7.028735 6 Au 11.564495 14.083496 8.541748 7 Au 7.256421 13.384279 5.503941 8 Au 7.762941 8.173219 6.990946 9 Au 5.661733 9.325294 8.452620 10 Au 8.503523 5.919221 5.485682 11 Au 12.371144 11.926869 7.059097 12 Au 14.479430 10.717485 8.388086 13 Au 11.643583 14.229221 5.696460 14 Au 14.332565 10.746077 5.552259 15 Au 7.170845 11.079764 6.985149 16 S 4.045151 8.414171 10.004523 17 S 16.045471 10.405158 3.887638 18 Au 12.726418 8.968806 7.022124 19 Au 11.568158 10.395027 9.375753 20 S 12.572276 11.290801 11.403150 21 Au 10.776495 11.468468 4.686826 22 S 11.824290 12.268276 2.644953 23 Au 12.760685 6.571361 8.492118 24 S 11.120014 16.310774 4.572687 25 S 11.585464 15.829975 10.211480 26 Au 10.498351 6.997044 7.007490 27 S 14.258744 5.670735 10.153332 28 Au 12.858949 6.489407 5.649724 29 S 14.920233 5.899515 4.536481 30 S 16.399342 9.798270 9.534328 31 Au 8.404316 5.741005 8.325096 32 S 6.621474 4.532298 9.425852 33 S 7.292055 4.588442 3.886069 34 S 6.657405 15.043237 3.860734 35 Au 9.564985 8.378448 9.351523 36 S 9.803485 7.103982 11.406214 37 Au 10.940423 8.625227 4.655114 38 S 11.099660 7.303701 2.611500 39 Au 7.124451 13.488545 8.344274 40 Au 5.548356 9.308473 5.611487 41 S 3.967379 7.835989 4.525114 42 S 6.953778 15.606144 9.499681 43 Au 5.301553 6.461693 9.639016 44 Au 5.625414 6.192982 4.288792 45 Au 9.274747 15.736969 9.801796 46 Au 8.874936 15.701837 4.274768 47 Au 15.361210 7.707486 9.761850 48 Au 15.526274 8.154216 4.301681 49 Au 10.980053 5.247013 3.751903 50 S 10.989099 3.082716 4.691808 51 Au 11.079816 3.374351 7.016428 52 Au 10.556865 5.180784 10.281974 53 S 11.249892 3.133340 9.340412 54 Au 13.646086 13.224212 3.781158 55 S 15.526654 14.316762 4.691933 56 Au 15.233523 14.244321 7.014283 57 Au 13.873349 12.887720 10.264100 58 S 15.310955 14.509033 9.342361 59 Au 5.458953 11.534257 3.704224 60 S 3.568521 12.632724 4.583697 61 Au 3.715123 12.385565 6.911120 62 Au 5.512638 11.863111 10.195810 63 S 3.410192 12.328616 9.234820 64 Au 10.021813 9.981680 7.009056 65 C 3.671783 8.359069 2.785461 66 C 6.860712 3.088405 4.862992 67 C 2.527706 8.304172 8.970011 68 C 7.081466 4.203700 11.178498 69 C 3.052827 14.089359 9.622974 70 C 2.136628 11.560364 4.162156 71 C 8.180665 11.732951 1.797526 72 C 7.338754 9.893628 12.179824 73 C 6.350305 15.349777 11.221959 74 C 12.256815 17.271520 9.285897 75 C 11.742172 16.326106 2.839439 76 C 5.567784 16.168074 4.823129 77 C 12.508429 10.749551 1.874819 78 C 15.261565 16.100429 4.338003 79 C 17.011898 13.938297 9.738641 80 C 11.225392 12.264644 12.183835 81 C 16.440185 10.402151 11.269767 82 C 15.148258 4.343522 9.241480 83 C 14.583911 5.420425 2.790933 84 C 17.593537 10.821351 4.789723 85 C 9.472702 7.497731 1.783458 86 C 12.637402 2.369974 4.302555 87 C 9.931611 1.908820 9.713566 88 C 11.291774 7.817044 12.208174 89 H 3.175526 7.528340 2.267708 90 H 4.606962 8.618053 2.280375 91 H 3.010897 9.233190 2.798011 92 H 6.623169 3.339594 5.902435 93 H 7.735385 2.425509 4.832620 94 H 6.001460 2.604690 4.381171 95 H 1.854361 7.566639 9.423970 96 H 2.766917 8.018119 7.940608 97 H 2.065063 9.299055 8.984466 98 H 7.941502 3.524837 11.192749 99 H 6.217855 3.728486 11.662205 100 H 7.342673 5.129564 11.699481 101 H 2.972590 14.184905 10.713031 102 H 2.090833 14.340251 9.158949 103 H 3.836909 14.748077 9.234352 104 H 2.261155 10.557540 4.585837 105 H 2.059518 11.510689 3.068362 106 H 1.234666 12.030375 4.574222 107 H 7.592563 12.122088 0.956349 108 H 9.111823 11.282436 1.430583 109 H 8.417281 12.535536 2.504365 110 H 8.315073 9.604513 12.588844 111 H 7.002136 9.131413 11.469497 112 H 6.610508 10.005827 12.993523 113 H 6.932427 14.581452 11.740846 114 H 5.300656 15.040614 11.175482 115 H 6.434628 16.310228 11.747941 116 H 11.886178 17.294962 8.256328 117 H 13.348349 17.158962 9.288384 118 H 11.969083 18.186545 9.817384 119 H 11.208981 17.126564 2.310830 120 H 11.572016 15.365851 2.341968 121 H 12.814788 16.554335 2.864155 122 H 4.577008 15.698971 4.853981 123 H 5.514297 17.127231 4.293823 124 H 5.942271 16.314889 5.841146 125 H 13.128705 11.048012 1.019825 126 H 11.665330 10.137531 1.531990 127 H 13.103318 10.173220 2.590879 128 H 15.279378 16.238648 3.250249 129 H 16.083395 16.662749 4.797494 130 H 14.306732 16.438787 4.751985 131 H 17.715590 14.638941 9.272219 132 H 17.187546 12.926813 9.356742 133 H 17.131767 13.966966 10.829053 134 H 10.524055 11.554826 12.638240 135 H 10.697541 12.875491 11.445049 136 H 11.672072 12.901882 12.956465 137 H 16.716302 11.463376 11.256591 138 H 17.205640 9.821641 11.800944 139 H 15.469493 10.280550 11.761254 140 H 15.406598 4.654179 8.224417 141 H 14.475905 3.477260 9.208935 142 H 16.054471 4.093492 9.806329 143 H 14.014335 4.484343 2.790379 144 H 15.550954 5.271917 2.293951 145 H 14.008762 6.192210 2.272307 146 H 17.684810 11.915228 4.759805 147 H 18.434389 10.357789 4.257178 148 H 17.561540 10.477125 5.829378 149 H 9.394468 6.727002 1.007199 150 H 9.452048 8.492896 1.322238 151 H 8.646263 7.405423 2.495251 152 H 12.684475 2.221658 3.215567 153 H 12.713855 1.397507 4.808542 154 H 13.448863 3.026370 4.637776 155 H 9.890451 1.780668 10.802184 156 H 10.217902 0.958825 9.243840 157 H 8.960629 2.235253 9.325373 158 H 12.110606 7.947724 11.492826 159 H 11.601999 7.144773 13.018173 160 H 11.010801 8.794642 12.621378 ---------------------------------------------------------------------- Energy is -20.840102596 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.128 4.544 Dihedral: 7 39 9 40 -5.248 -5.496 Dihedral: 40 9 31 10 5.789 5.258 Dihedral: 10 31 23 28 -5.143 -5.341 Dihedral: 28 23 12 14 5.421 4.829 Dihedral: 14 12 6 13 -4.984 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 314 -18979.0225126 -0.0000792 0.001177 0.021327 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624246Ha -20.4418364Ha 1.46E-02 293.2m 1 Ef -18978.617424Ha -20.4350144Ha 1.14E-02 293.2m 2 Ef -18978.625149Ha -20.4427388Ha 2.52E-03 293.3m 3 Ef -18978.624436Ha -20.4420257Ha 1.24E-03 293.3m 4 Ef -18978.624327Ha -20.4419169Ha 8.47E-04 293.4m 5 Ef -18978.624287Ha -20.4418765Ha 5.75E-04 293.4m 6 Ef -18978.624284Ha -20.4418740Ha 9.13E-05 293.5m 7 Ef -18978.624305Ha -20.4418946Ha 3.87E-05 293.5m 8 Ef -18978.624309Ha -20.4418992Ha 1.89E-05 293.6m 9 Ef -18978.624311Ha -20.4419007Ha 1.07E-05 293.6m 10 Ef -18978.624312Ha -20.4419015Ha 6.46E-06 293.7m 11 Ef -18978.624312Ha -20.4419024Ha 2.61E-06 293.7m 12 Ef -18978.624313Ha -20.4419028Ha 1.16E-06 293.8m 13 Ef -18978.624313Ha -20.4419030Ha 6.89E-07 293.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16962Ha -4.615eV Energy of Lowest Unoccupied Molecular Orbital: -0.11584Ha -3.152eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.663430 20.991833 17.666411 -0.000116 -0.000118 -0.000325 df S 14.228311 21.783478 21.486670 0.000219 -0.000666 -0.000095 df Au 15.889217 18.726092 8.800683 0.000183 -0.000144 0.000204 df S 13.612901 19.663847 4.914859 -0.000097 -0.000243 0.000242 df Au 18.055559 24.255867 13.281735 0.000280 -0.000098 0.000082 df Au 21.851366 26.613362 16.142166 -0.001215 0.000682 -0.000105 df Au 13.711762 25.292330 10.404993 0.000598 0.001859 0.000006 df Au 14.670945 15.443597 13.215496 -0.000007 0.000082 0.000270 df Au 10.701011 17.616568 15.974606 -0.000201 -0.000921 -0.000517 df Au 16.068092 11.186031 10.363673 -0.001232 -0.000190 -0.000170 df Au 23.381208 22.541039 13.337754 -0.000017 0.000236 0.000211 df Au 27.363537 20.252202 15.850498 -0.001010 0.001264 -0.000192 df Au 22.001197 26.889524 10.764386 0.000542 -0.001174 0.000147 df Au 27.086219 20.310996 10.489509 0.001441 -0.000905 0.000036 df Au 13.546866 20.937485 13.203138 -0.000244 0.000061 -0.000104 df S 7.635352 15.896228 18.898115 -0.000774 0.000060 0.000071 df S 30.329496 19.659208 7.352695 -0.000476 0.000066 -0.000167 df Au 24.048655 16.951589 13.271430 0.000318 0.000250 -0.000083 df Au 21.859350 19.649988 17.717237 0.000230 -0.000162 0.000327 df S 23.755749 21.340776 21.553159 0.000128 -0.000345 -0.000262 df Au 20.365389 21.671014 8.856542 0.000286 0.000630 -0.000412 df S 22.343687 23.181163 4.998126 -0.000458 -0.000153 0.000281 df Au 24.114997 12.419642 16.045086 0.001538 0.000018 -0.000167 df S 21.015144 30.824210 8.643241 0.000153 -0.000054 -0.000237 df S 21.891312 29.921138 19.284713 0.000468 0.000454 0.000017 df Au 19.840371 13.222638 13.240180 0.000035 -0.000146 0.000262 df S 26.948327 10.713216 19.180041 0.000226 0.000398 0.000005 df Au 24.301688 12.266371 10.673881 -0.001319 0.000157 -0.000500 df S 28.196228 11.148419 8.576145 -0.000118 0.000549 0.000319 df S 30.991893 18.516461 18.016938 -0.000148 -0.000056 0.000822 df Au 15.883162 10.847543 15.730398 0.000777 -0.000541 -0.000019 df S 12.514868 8.565802 17.810456 -0.000217 0.000070 -0.000205 df S 13.774502 8.664779 7.348993 0.000188 0.000192 -0.000039 df S 12.581126 28.434913 7.305380 -0.000444 -0.000270 -0.000226 df Au 18.079992 15.834556 17.673619 0.000241 0.000020 0.000241 df S 18.528810 13.421956 21.555889 0.000290 -0.000192 -0.000246 df Au 20.672732 16.299207 8.794107 0.000824 -0.000221 -0.000259 df S 20.971306 13.799882 4.934499 -0.000166 -0.000048 0.000437 df Au 13.466860 25.489270 15.770678 -0.000614 -0.001587 -0.000209 df Au 10.486005 17.590771 10.606172 0.000444 0.001326 -0.000241 df S 7.498574 14.809752 8.554314 0.000354 -0.000116 0.000009 df S 13.137711 29.494863 17.948980 0.000337 0.000524 -0.000598 df Au 10.014570 12.208623 18.209298 0.000291 -0.000314 0.000328 df Au 10.627406 11.699573 8.113072 -0.000127 0.000275 0.000402 df Au 17.524686 29.745619 18.511877 -0.000106 -0.000324 0.000247 df Au 16.769329 29.677337 8.087393 -0.000198 0.000302 -0.000274 df Au 29.031956 14.563165 18.441374 0.000073 0.000188 0.000035 df Au 29.347226 15.406472 8.132833 -0.000296 -0.000136 0.000315 df Au 20.748595 9.913877 7.089681 -0.000268 0.000032 -0.000136 df S 20.767124 5.824298 8.866827 0.000254 -0.000213 0.000145 df Au 20.937770 6.377564 13.258165 -0.000157 0.000415 0.000001 df Au 19.951751 9.787907 19.429808 -0.000188 0.000217 0.000429 df S 21.259940 5.919282 17.649649 0.000228 -0.000104 -0.000130 df Au 25.788417 24.990479 7.146679 -0.000005 0.000067 0.000232 df S 29.343236 27.054436 8.865107 -0.000122 0.000042 0.000278 df Au 28.789577 26.917977 13.255356 0.000165 0.000112 -0.000447 df Au 26.217822 24.353495 19.396852 0.000175 -0.000108 0.000001 df S 28.933931 27.416349 17.653108 0.000061 -0.000247 0.000164 df Au 10.317251 21.797391 7.001736 -0.000027 0.000022 0.000263 df S 6.742198 23.872015 8.662642 0.000061 0.000076 -0.000393 df Au 7.017148 23.405245 13.060482 0.000001 -0.000036 0.000192 df Au 10.417900 22.417350 19.265297 -0.000164 -0.000057 -0.000093 df S 6.442511 23.296669 17.452459 0.000184 -0.000107 -0.000028 df Au 18.938361 18.862855 13.245322 -0.000095 0.000269 -0.000153 df C 6.945246 15.794076 5.263649 0.000037 -0.000178 -0.000355 df C 12.962593 5.833650 9.203287 -0.000351 -0.000472 0.000418 df C 4.773218 15.690739 16.938154 -0.000134 -0.000084 -0.000211 df C 13.382782 7.949217 21.122680 -0.000249 0.000272 0.000189 df C 5.768386 26.624440 18.183162 -0.000297 0.000393 -0.000113 df C 4.036888 21.846677 7.864768 0.000084 -0.000047 0.000059 df C 15.460352 22.179800 3.398279 0.000175 0.000663 -0.000098 df C 13.865247 18.693808 23.012889 0.000070 0.000330 -0.000370 df C 12.005773 29.004548 21.204712 -0.000018 -0.000083 0.000268 df C 23.160818 32.641436 17.532526 -0.000236 0.000191 -0.000235 df C 22.182248 30.847366 5.365886 -0.000009 -0.000321 -0.000613 df C 10.519122 30.556977 9.129660 0.000082 0.000373 0.000272 df C 23.642300 20.312559 3.544240 -0.000108 -0.000043 0.000558 df C 28.841787 30.423784 8.197960 0.000214 -0.000278 0.000189 df C 32.148756 26.339857 18.401437 -0.000037 0.000044 -0.000323 df C 21.210833 23.182885 23.024365 0.000022 0.000326 0.000021 df C 31.065928 19.652464 21.301529 -0.000195 -0.000097 0.000179 df C 28.626936 8.206136 17.447163 0.000126 -0.000766 -0.000604 df C 27.556383 10.246216 5.275296 0.000030 0.000239 -0.000430 df C 33.250532 20.448774 9.065408 0.000196 -0.000134 0.000177 df C 17.896891 14.163342 3.372614 -0.000037 -0.000009 0.000213 df C 23.882380 4.479584 8.130567 -0.000447 0.000505 0.000278 df C 18.765611 3.606676 18.356371 -0.000244 -0.000032 0.000036 df C 21.341533 14.769294 23.069042 -0.000802 -0.000036 -0.000815 df H 6.000487 14.224974 4.290603 -0.000166 0.000089 0.000096 df H 8.715806 16.270980 4.309474 -0.000564 0.000011 0.000310 df H 5.703921 17.452475 5.284244 -0.000092 0.000286 -0.000235 df H 12.517091 6.315004 11.165190 0.000529 -0.000321 -0.000406 df H 14.617151 4.585050 9.147044 -0.000093 0.000058 0.000076 df H 11.339200 4.916015 8.296602 0.000154 0.000177 -0.000148 df H 3.499991 14.295226 17.793292 -0.000041 -0.000119 -0.000006 df H 5.226246 15.153765 14.992504 0.000025 0.000307 0.000572 df H 3.901923 17.571995 16.967480 0.000187 0.000272 0.000411 df H 15.013683 6.672703 21.151773 0.000134 0.000254 0.000311 df H 11.753890 7.044113 22.034778 0.000189 -0.000161 0.000020 df H 13.869840 9.699983 22.108299 -0.000562 -0.000163 -0.000135 df H 5.616086 26.806363 20.243225 -0.000030 0.000087 -0.000030 df H 3.952058 27.100659 17.304802 0.000234 -0.000157 0.000047 df H 7.252703 27.867396 17.449845 -0.000047 0.000001 -0.000187 df H 4.274780 19.948935 8.658945 0.000124 -0.000313 0.000163 df H 3.888083 21.759168 5.797662 -0.000201 -0.000091 -0.000241 df H 2.332347 22.730206 8.648319 -0.000019 -0.000066 -0.000174 df H 14.348221 22.915999 1.810442 -0.000020 -0.000173 -0.000201 df H 17.218683 21.330192 2.702029 -0.000038 -0.000358 -0.000109 df H 15.909878 23.695238 4.733764 -0.000126 -0.000155 0.000399 df H 15.708866 18.143483 23.789597 0.000546 -0.000172 0.000407 df H 13.228001 17.251524 21.671539 -0.000273 -0.000041 -0.000278 df H 12.486921 18.907870 24.549472 -0.000263 0.000301 0.000515 df H 13.115180 27.557994 22.182671 -0.000060 0.000217 0.000351 df H 10.023257 28.413300 21.121689 0.000178 -0.000084 -0.000065 df H 12.161582 30.819481 22.199123 -0.000038 0.000178 0.000229 df H 22.459972 32.686050 15.586445 0.000140 -0.000150 0.000383 df H 25.223697 32.423857 17.537243 -0.000011 -0.000376 0.000399 df H 22.620279 34.373776 18.536479 0.000041 0.000287 0.000166 df H 21.183198 32.368413 4.371509 -0.000196 0.000121 0.000259 df H 21.848691 29.035625 4.425752 -0.000380 -0.000025 -0.000001 df H 24.212339 31.263214 5.406249 0.000189 0.000833 0.000142 df H 8.650018 29.663815 9.184872 0.000404 -0.000154 -0.000041 df H 10.417537 32.370755 8.131169 0.000006 -0.000379 -0.000137 df H 11.227186 30.829528 11.053314 -0.000211 -0.000261 -0.000548 df H 24.815047 20.879471 1.930084 0.000015 -0.000239 -0.000352 df H 22.050044 19.155177 2.896624 -0.000054 0.000043 0.000235 df H 24.767458 19.225387 4.897839 0.000029 0.000318 0.000145 df H 28.875693 30.686226 6.141628 -0.000368 0.000039 0.000146 df H 30.394131 31.486380 9.068521 -0.000442 0.000122 -0.000003 df H 27.036099 31.063430 8.979773 0.000239 -0.000265 -0.000019 df H 33.480011 27.660666 17.518129 -0.000134 -0.000296 -0.000077 df H 32.480547 24.426673 17.684381 0.000034 0.000083 0.000014 df H 32.374846 26.396248 20.461941 -0.000126 -0.000110 -0.000127 df H 19.882851 21.842289 23.880788 0.000380 0.000078 -0.000014 df H 20.215136 24.336631 21.625959 0.000211 -0.000403 -0.000027 df H 22.050147 24.389591 24.485589 -0.000131 -0.000087 -0.000032 df H 31.579675 21.659421 21.274134 0.000040 0.000192 -0.000495 df H 32.518764 18.559323 22.299778 -0.000131 -0.000098 -0.000069 df H 29.233043 19.412553 22.228727 0.000201 -0.000256 -0.000005 df H 29.107910 8.800269 15.525833 -0.000087 -0.000180 0.000699 df H 27.357324 6.567478 17.388150 0.000049 -0.000161 0.000142 df H 30.343422 7.736344 18.509950 -0.000229 0.000035 0.000086 df H 26.474874 8.479638 5.276301 -0.000270 0.000099 -0.000144 df H 29.383952 9.962466 4.336854 0.000051 -0.000030 -0.000228 df H 26.471294 11.709119 4.299037 0.000707 -0.000313 0.000213 df H 33.419829 22.516009 9.006323 -0.000343 0.000404 -0.000241 df H 34.842587 19.571169 8.064665 0.000401 -0.000064 -0.000444 df H 33.184360 19.801043 11.030217 0.000022 0.000151 0.000027 df H 17.748820 12.706858 1.904371 0.000095 -0.000002 -0.000232 df H 17.857645 16.044619 2.501326 0.000149 0.000202 -0.000439 df H 16.332506 13.989637 4.716322 0.000006 0.000153 0.000059 df H 23.972124 4.200154 6.076802 -0.000255 -0.000253 -0.000193 df H 24.028831 2.641588 9.084787 0.000583 -0.000574 0.000168 df H 25.415722 5.718942 8.764936 0.000621 0.000000 -0.000090 df H 18.687527 3.367359 20.414228 0.000238 -0.000049 -0.000200 df H 19.306524 1.811439 17.468475 -0.000179 -0.000260 -0.000126 df H 16.930872 4.224469 17.622837 -0.000088 -0.000466 -0.000016 df H 22.890392 15.017304 21.717977 0.000220 0.000068 -0.000217 df H 21.926472 13.497511 24.600098 0.000135 -0.000148 0.000411 df H 20.810626 16.617437 23.850865 -0.000078 0.000832 0.000450 df binding energy -20.8401779Ha -567.09033eV -13077.670kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.4236040Ha Electrostatic = 2.3411524Ha Exchange-correlation = 7.3346264Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3982749Ha ===================== Total DFT-D energy = -18979.0225879Ha Total Energy Binding E Time Iter Ef -18979.022588Ha -20.8401779Ha 294.0m 15 Df binding energy extrapolated to T=0K -20.8401779 Ha -567.09033 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 315 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.817907 11.108400 9.348662 2 S 7.529298 11.527320 11.370256 3 Au 8.408212 9.909421 4.657121 4 S 7.203637 10.405660 2.600831 5 Au 9.554590 12.835652 7.028391 6 Au 11.563245 14.083185 8.542066 7 Au 7.255952 13.384125 5.506085 8 Au 7.763530 8.172399 6.993339 9 Au 5.662731 9.322286 8.453398 10 Au 8.502868 5.919393 5.484220 11 Au 12.372802 11.928204 7.058035 12 Au 14.480160 10.717004 8.387722 13 Au 11.642532 14.229323 5.696268 14 Au 14.333410 10.748116 5.550809 15 Au 7.168693 11.079640 6.986800 16 S 4.040454 8.411922 10.000452 17 S 16.049678 10.403205 3.890879 18 Au 12.726000 8.970395 7.022938 19 Au 11.567470 10.398326 9.375558 20 S 12.571001 11.293052 11.405440 21 Au 10.776900 11.467807 4.686680 22 S 11.823770 12.266943 2.644895 23 Au 12.761107 6.572191 8.490694 24 S 11.120735 16.311469 4.573806 25 S 11.584383 15.833584 10.205031 26 Au 10.499072 6.997119 7.006402 27 S 14.260440 5.669190 10.149641 28 Au 12.859900 6.491084 5.648375 29 S 14.920801 5.899489 4.538301 30 S 16.400203 9.798489 9.534153 31 Au 8.405007 5.740273 8.324168 32 S 6.622583 4.532827 9.424888 33 S 7.289153 4.585204 3.888920 34 S 6.657645 15.047108 3.865841 35 Au 9.567520 8.379286 9.352476 36 S 9.805024 7.102593 11.406885 37 Au 10.939539 8.625169 4.653641 38 S 11.097537 7.302583 2.611224 39 Au 7.126355 13.488341 8.345483 40 Au 5.548955 9.308635 5.612545 41 S 3.968075 7.836983 4.526748 42 S 6.952177 15.608009 9.498191 43 Au 5.299482 6.460525 9.635946 44 Au 5.623781 6.191147 4.293253 45 Au 9.273664 15.740704 9.796063 46 Au 8.873947 15.704571 4.279664 47 Au 15.363049 7.706495 9.758755 48 Au 15.529883 8.152754 4.303710 49 Au 10.979684 5.246198 3.751698 50 S 10.989489 3.082086 4.692123 51 Au 11.079791 3.374861 7.015919 52 Au 10.558012 5.179537 10.281812 53 S 11.250276 3.132349 9.339792 54 Au 13.646643 13.224392 3.781859 55 S 15.527772 14.316591 4.691212 56 Au 15.234788 14.244380 7.014432 57 Au 13.873874 12.887314 10.264372 58 S 15.311177 14.508107 9.341622 59 Au 5.459654 11.534683 3.705159 60 S 3.567818 12.632526 4.584073 61 Au 3.713315 12.385522 6.911310 62 Au 5.512915 11.862751 10.194756 63 S 3.409230 12.328066 9.235444 64 Au 10.021749 9.981793 7.009123 65 C 3.675266 8.357865 2.785403 66 C 6.859509 3.087034 4.870170 67 C 2.525878 8.303182 8.963285 68 C 7.081863 4.206544 11.177641 69 C 3.052499 14.089047 9.622115 70 C 2.136229 11.560764 4.161856 71 C 8.181266 11.737045 1.798292 72 C 7.337173 9.892337 12.177897 73 C 6.353181 15.348546 11.221050 74 C 12.256177 17.273104 9.277813 75 C 11.738340 16.323723 2.839505 76 C 5.566480 16.170056 4.831208 77 C 12.510966 10.748943 1.875531 78 C 15.262416 16.099573 4.338173 79 C 17.012389 13.938452 9.737621 80 C 11.224290 12.267855 12.183969 81 C 16.439381 10.399636 11.272283 82 C 15.148722 4.342500 9.232641 83 C 14.582210 5.422064 2.791567 84 C 17.595424 10.821025 4.797207 85 C 9.470627 7.494918 1.784711 86 C 12.638011 2.370494 4.302511 87 C 9.930334 1.908571 9.713773 88 C 11.293453 7.815574 12.207611 89 H 3.175321 7.527532 2.270489 90 H 4.612206 8.610232 2.280476 91 H 3.018385 9.235452 2.796302 92 H 6.623759 3.341756 5.908364 93 H 7.735063 2.426304 4.840407 94 H 6.000446 2.601443 4.390373 95 H 1.852116 7.564708 9.415804 96 H 2.765610 8.019027 7.933691 97 H 2.064809 9.298699 8.978804 98 H 7.944899 3.531042 11.193036 99 H 6.219890 3.727584 11.660302 100 H 7.339603 5.133010 11.699208 101 H 2.971904 14.185317 10.712253 102 H 2.091339 14.341051 9.157307 103 H 3.837965 14.746791 9.234060 104 H 2.262116 10.556522 4.582116 105 H 2.057485 11.514456 3.067991 106 H 1.234225 12.028307 4.576493 107 H 7.592751 12.126625 0.958045 108 H 9.111735 11.287451 1.429852 109 H 8.419145 12.538980 2.505000 110 H 8.312774 9.601117 12.588913 111 H 6.999957 9.129113 11.468085 112 H 6.607794 10.005614 12.991021 113 H 6.940254 14.583062 11.738564 114 H 5.304079 15.035671 11.177116 115 H 6.435632 16.308967 11.747270 116 H 11.885305 17.296713 8.247991 117 H 13.347805 17.157966 9.280309 118 H 11.970136 18.189819 9.809082 119 H 11.209666 17.128627 2.313303 120 H 11.561829 15.364991 2.342007 121 H 12.812618 16.543780 2.860864 122 H 4.577392 15.697415 4.860425 123 H 5.512723 17.129866 4.302829 124 H 5.941171 16.314284 5.849162 125 H 13.131557 11.048940 1.021357 126 H 11.668381 10.136483 1.532827 127 H 13.106374 10.173637 2.591825 128 H 15.280358 16.238452 3.250010 129 H 16.083882 16.661875 4.798855 130 H 14.306888 16.438059 4.751891 131 H 17.716859 14.637394 9.270195 132 H 17.187965 12.926039 9.358172 133 H 17.132031 13.968293 10.827993 134 H 10.521552 11.558441 12.637169 135 H 10.697389 12.878390 11.443964 136 H 11.668435 12.906416 12.957216 137 H 16.711244 11.461672 11.257787 138 H 17.208189 9.821171 11.800534 139 H 15.469460 10.272681 11.762936 140 H 15.403242 4.656902 8.215917 141 H 14.476872 3.475360 9.201413 142 H 16.057047 4.093897 9.795044 143 H 14.009900 4.487231 2.792098 144 H 15.549318 5.271910 2.294964 145 H 14.008005 6.196199 2.274952 146 H 17.685012 11.914959 4.765941 147 H 18.437903 10.356617 4.267637 148 H 17.560407 10.478261 5.836940 149 H 9.392271 6.724180 1.007750 150 H 9.449859 8.490446 1.323645 151 H 8.642790 7.402997 2.495770 152 H 12.685502 2.222626 3.215705 153 H 12.715510 1.397868 4.807462 154 H 13.449421 3.026334 4.638204 155 H 9.889014 1.781929 10.802744 156 H 10.216573 0.958572 9.243919 157 H 8.959432 2.235493 9.325604 158 H 12.113074 7.946815 11.492658 159 H 11.602989 7.142575 13.017811 160 H 11.012509 8.793569 12.621334 ---------------------------------------------------------------------- Energy is -20.840177869 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.129 4.544 Dihedral: 7 39 9 40 -5.233 -5.496 Dihedral: 40 9 31 10 5.746 5.258 Dihedral: 10 31 23 28 -5.151 -5.341 Dihedral: 28 23 12 14 5.440 4.829 Dihedral: 14 12 6 13 -4.956 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 315 -18979.0225879 -0.0000753 0.000958 0.019447 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624336Ha -20.4419263Ha 1.46E-02 294.1m 1 Ef -18978.617467Ha -20.4350569Ha 1.14E-02 294.2m 2 Ef -18978.625184Ha -20.4427741Ha 2.51E-03 294.2m 3 Ef -18978.624476Ha -20.4420659Ha 1.23E-03 294.3m 4 Ef -18978.624367Ha -20.4419574Ha 8.35E-04 294.3m 5 Ef -18978.624330Ha -20.4419197Ha 5.74E-04 294.4m 6 Ef -18978.624328Ha -20.4419184Ha 9.14E-05 294.4m 7 Ef -18978.624349Ha -20.4419392Ha 3.85E-05 294.5m 8 Ef -18978.624353Ha -20.4419434Ha 1.85E-05 294.5m 9 Ef -18978.624355Ha -20.4419448Ha 1.05E-05 294.6m 10 Ef -18978.624356Ha -20.4419458Ha 6.06E-06 294.6m 11 Ef -18978.624357Ha -20.4419468Ha 2.49E-06 294.7m 12 Ef -18978.624357Ha -20.4419473Ha 1.05E-06 294.7m 13 Ef -18978.624358Ha -20.4419475Ha 6.26E-07 294.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16968Ha -4.617eV Energy of Lowest Unoccupied Molecular Orbital: -0.11592Ha -3.154eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.660180 20.992560 17.665392 -0.000272 -0.000050 -0.000353 df S 14.228287 21.782554 21.486638 0.000215 -0.000547 -0.000117 df Au 15.886884 18.729093 8.803093 0.000118 -0.000064 0.000199 df S 13.616704 19.667173 4.915053 0.000119 -0.000123 0.000216 df Au 18.051920 24.255675 13.280484 -0.000156 -0.000071 0.000088 df Au 21.851536 26.612750 16.140872 -0.001199 0.000916 0.000184 df Au 13.709252 25.290605 10.408601 0.000692 0.001746 0.000209 df Au 14.671591 15.441934 13.218425 -0.000041 0.000035 0.000403 df Au 10.703276 17.611384 15.977040 -0.000149 -0.001031 -0.000468 df Au 16.067221 11.187006 10.361315 -0.001263 -0.000184 -0.000315 df Au 23.382453 22.542141 13.333473 0.000152 0.000193 0.000128 df Au 27.362998 20.254470 15.850084 -0.000992 0.001262 -0.000145 df Au 21.998403 26.888331 10.761727 0.000547 -0.001129 0.000052 df Au 27.085405 20.314106 10.485435 0.001393 -0.000769 -0.000039 df Au 13.544448 20.936706 13.206183 -0.000218 0.000101 -0.000101 df S 7.629437 15.895472 18.892890 -0.000793 0.000113 0.000018 df S 30.335768 19.658528 7.356407 -0.000518 -0.000031 -0.000178 df Au 24.047314 16.954424 13.273178 0.000229 0.000224 0.000063 df Au 21.857470 19.656302 17.715326 0.000137 -0.000195 0.000139 df S 23.753194 21.345575 21.556563 -0.000033 -0.000153 0.000028 df Au 20.365332 21.667739 8.853958 0.000252 0.000497 -0.000476 df S 22.342617 23.179301 4.995451 -0.000733 -0.000251 0.000130 df Au 24.114893 12.422595 16.043358 0.001512 0.000077 -0.000236 df S 21.015248 30.824823 8.645276 0.000229 -0.000052 -0.000408 df S 21.891312 29.922469 19.274605 0.000490 0.000235 -0.000235 df Au 19.841525 13.222505 13.237883 0.000151 -0.000181 0.000282 df S 26.948300 10.710929 19.175792 0.000034 0.000453 0.000174 df Au 24.302513 12.270501 10.671265 -0.001278 0.000147 -0.000599 df S 28.196313 11.149778 8.577337 -0.000121 0.000542 0.000501 df S 30.991305 18.518635 18.015731 -0.000066 0.000072 0.000257 df Au 15.886020 10.849368 15.730975 0.000756 -0.000456 -0.000013 df S 12.517773 8.568235 17.811524 -0.000059 -0.000097 0.000025 df S 13.772333 8.659684 7.352625 0.000223 0.000093 0.000038 df S 12.582013 28.438922 7.312553 0.000073 -0.000380 -0.000426 df Au 18.083737 15.835628 17.674582 0.000248 0.000063 0.000212 df S 18.529957 13.418836 21.556353 0.000155 -0.000177 -0.000004 df Au 20.670162 16.298984 8.792385 0.000807 -0.000193 -0.000324 df S 20.970165 13.797548 4.935065 -0.000275 0.000071 0.000271 df Au 13.470305 25.488954 15.773367 -0.000482 -0.001750 -0.000283 df Au 10.487483 17.590717 10.607897 0.000484 0.001357 -0.000173 df S 7.499723 14.811236 8.555327 0.000283 -0.000014 -0.000013 df S 13.136338 29.496688 17.949693 0.000279 0.000562 -0.000137 df Au 10.011741 12.208627 18.208625 0.000230 -0.000226 0.000362 df Au 10.625581 11.695999 8.116157 -0.000108 0.000222 0.000399 df Au 17.523849 29.749265 18.507734 -0.000079 -0.000302 0.000259 df Au 16.768352 29.678697 8.092363 -0.000373 0.000181 -0.000363 df Au 29.032950 14.562328 18.438083 0.000086 0.000156 0.000070 df Au 29.352533 15.406329 8.132200 -0.000244 -0.000112 0.000194 df Au 20.748620 9.911041 7.090095 -0.000261 -0.000021 -0.000176 df S 20.766862 5.821918 8.868268 0.000150 -0.000193 0.000267 df Au 20.939836 6.375915 13.258350 -0.000127 0.000432 -0.000142 df Au 19.954593 9.783990 19.429605 -0.000082 0.000017 0.000355 df S 21.261515 5.915844 17.650239 0.000373 0.000057 -0.000093 df Au 25.788329 24.991233 7.145704 0.000176 0.000146 0.000326 df S 29.343535 27.055718 8.862453 -0.000086 0.000214 -0.000091 df Au 28.792780 26.919542 13.256671 0.000186 0.000160 0.000050 df Au 26.218866 24.354775 19.398048 0.000197 -0.000122 -0.000035 df S 28.936449 27.416140 17.652265 -0.000033 -0.000280 0.000029 df Au 10.318707 21.797334 7.002591 0.000099 -0.000049 0.000236 df S 6.740583 23.871651 8.662205 -0.000074 0.000063 -0.000315 df Au 7.013962 23.408227 13.059714 -0.000021 0.000056 0.000024 df Au 10.419102 22.416970 19.263605 0.000023 -0.000070 -0.000077 df S 6.441230 23.298320 17.453160 0.000025 0.000034 0.000158 df Au 18.937676 18.862887 13.244903 -0.000064 0.000230 -0.000148 df C 6.949945 15.793960 5.263485 -0.000031 -0.000061 -0.000391 df C 12.963407 5.832009 9.213132 -0.000460 -0.000765 0.000572 df C 4.771519 15.689775 16.927344 -0.000095 0.000011 -0.000116 df C 13.383422 7.952603 21.122436 -0.000220 0.000356 0.000013 df C 5.769513 26.625439 18.183850 -0.000266 0.000122 -0.000158 df C 4.035429 21.846800 7.864343 0.000053 0.000076 0.000091 df C 15.461292 22.182916 3.398346 0.000015 0.000425 -0.000075 df C 13.864092 18.692126 23.010868 0.000125 0.000574 -0.000442 df C 12.008895 29.001409 21.203317 0.000248 -0.000195 -0.000086 df C 23.159355 32.641932 17.520962 -0.000318 -0.000051 0.000024 df C 22.177307 30.843513 5.368315 -0.000354 -0.000252 -0.000296 df C 10.517646 30.559587 9.141833 -0.000303 0.000605 0.000390 df C 23.645283 20.311834 3.542016 -0.000022 -0.000128 0.000328 df C 28.842914 30.424430 8.196824 0.000256 -0.000666 0.000220 df C 32.151699 26.340968 18.401815 -0.000092 0.000251 -0.000267 df C 21.207910 23.186697 23.023619 0.000497 0.000037 -0.000086 df C 31.063774 19.649733 21.306158 -0.000411 0.000121 0.001135 df C 28.625454 8.205734 17.435454 0.000090 -0.000806 -0.000639 df C 27.552589 10.249840 5.275771 -0.000133 0.000027 -0.000950 df C 33.252898 20.448415 9.076498 0.000374 0.000037 0.000255 df C 17.895934 14.159023 3.376682 0.000481 -0.000124 0.000414 df C 23.883143 4.479329 8.130181 -0.000386 0.000382 0.000088 df C 18.762907 3.605664 18.356975 -0.000190 -0.000161 0.000059 df C 21.344281 14.765812 23.067170 -0.000678 -0.000097 -0.000707 df H 6.000820 14.225775 4.293007 -0.000124 0.000017 0.000098 df H 8.723048 16.261706 4.309453 -0.000506 -0.000064 0.000312 df H 5.714249 17.456604 5.282550 -0.000124 0.000299 -0.000164 df H 12.515269 6.319375 11.171731 0.000632 -0.000324 -0.000786 df H 14.619679 4.587088 9.162314 -0.000347 0.000276 0.000082 df H 11.343661 4.909340 8.307307 0.000422 0.000304 -0.000008 df H 3.496937 14.295166 17.782544 -0.000037 -0.000214 0.000083 df H 5.225524 15.151739 14.981756 -0.000042 0.000325 0.000407 df H 3.901867 17.571636 16.953652 0.000271 0.000244 0.000353 df H 15.016053 6.679326 21.152729 -0.000036 0.000450 0.000317 df H 11.755632 7.044171 22.032799 0.000239 -0.000139 -0.000031 df H 13.867794 9.701986 22.110731 -0.000550 -0.000376 -0.000173 df H 5.617715 26.806902 20.244085 0.000043 0.000081 -0.000013 df H 3.953604 27.104885 17.305042 0.000068 -0.000087 -0.000047 df H 7.255608 27.867989 17.452651 0.000024 0.000067 -0.000159 df H 4.274381 19.947991 8.655351 0.000103 -0.000276 0.000131 df H 3.884622 21.761776 5.797397 -0.000210 -0.000094 -0.000186 df H 2.330918 22.727487 8.650488 0.000026 -0.000167 -0.000209 df H 14.350431 22.918799 1.809993 0.000138 -0.000177 -0.000116 df H 17.220619 21.336578 2.702386 -0.000191 -0.000143 -0.000044 df H 15.911296 23.699525 4.731856 -0.000064 -0.000241 0.000241 df H 15.706382 18.139344 23.789532 0.000550 -0.000276 0.000461 df H 13.226557 17.248164 21.670657 -0.000322 -0.000258 -0.000265 df H 12.484940 18.906327 24.546660 -0.000253 0.000289 0.000488 df H 13.125298 27.558583 22.178236 0.000057 0.000335 0.000225 df H 10.026462 28.406139 21.124116 -0.000166 -0.000090 -0.000059 df H 12.162026 30.815992 22.198999 -0.000006 0.000186 0.000205 df H 22.454792 32.689308 15.575172 0.000047 -0.000095 0.000052 df H 25.222502 32.422581 17.521525 0.000130 -0.000382 0.000430 df H 22.623109 34.375278 18.526798 0.000026 0.000494 0.000238 df H 21.186389 32.370610 4.375336 -0.000182 0.000141 0.000331 df H 21.835307 29.033722 4.428076 -0.000147 0.000053 0.000083 df H 24.210684 31.243767 5.402491 0.000208 0.000625 -0.000038 df H 8.650451 29.661889 9.198378 0.000333 -0.000283 -0.000036 df H 10.413976 32.373670 8.143038 0.000048 -0.000206 -0.000282 df H 11.229339 30.830483 11.065121 -0.000088 -0.000282 -0.000306 df H 24.820301 20.880760 1.930655 -0.000000 -0.000213 -0.000242 df H 22.053238 19.155580 2.892774 -0.000046 0.000150 0.000350 df H 24.768230 19.223998 4.897057 0.000026 0.000291 0.000163 df H 28.878841 30.687633 6.139660 -0.000365 0.000022 -0.000188 df H 30.395967 31.485675 9.070220 -0.000167 0.000234 0.000199 df H 27.036161 31.065499 8.977947 -0.000079 -0.000136 0.000127 df H 33.485538 27.658932 17.517262 0.000038 -0.000261 -0.000101 df H 32.483321 24.425539 17.689429 0.000081 -0.000065 0.000033 df H 32.376302 26.399984 20.462108 -0.000162 -0.000158 -0.000239 df H 19.875246 21.846456 23.874797 0.000205 -0.000034 0.000042 df H 20.215675 24.343354 21.624369 0.000145 -0.000278 -0.000101 df H 22.041786 24.393018 24.488779 -0.000185 0.000044 0.000031 df H 31.571972 21.657232 21.276943 -0.000015 -0.000074 -0.000669 df H 32.521083 18.558814 22.299607 -0.000137 -0.000083 -0.000136 df H 29.232301 19.403723 22.232025 0.000470 -0.000203 -0.000175 df H 29.099002 8.803079 15.512475 -0.000022 -0.000042 0.000442 df H 27.357980 6.564251 17.380363 -0.000117 -0.000420 0.000167 df H 30.347135 7.739260 18.492786 -0.000011 0.000020 0.000221 df H 26.472435 8.484187 5.278230 -0.000030 0.000558 -0.000097 df H 29.378852 9.968167 4.336779 -0.000247 0.000051 0.000025 df H 26.465343 11.712218 4.303423 0.000834 -0.000580 0.000414 df H 33.421222 22.515172 9.018399 -0.000398 0.000231 -0.000228 df H 34.846853 19.570393 8.080040 0.000271 -0.000073 -0.000332 df H 33.182429 19.799673 11.040304 0.000071 0.000178 -0.000142 df H 17.748238 12.705363 1.904860 0.000060 -0.000113 -0.000337 df H 17.854451 16.042464 2.509597 0.000158 0.000279 -0.000376 df H 16.329047 13.982405 4.718497 -0.000309 0.000187 0.000126 df H 23.971490 4.198384 6.077380 -0.000255 -0.000245 0.000083 df H 24.033360 2.642542 9.085229 0.000615 -0.000447 0.000076 df H 25.415232 5.721021 8.762471 0.000583 -0.000030 -0.000105 df H 18.686048 3.366830 20.415601 0.000193 0.000039 0.000045 df H 19.300584 1.810164 17.465986 -0.000079 -0.000457 -0.000313 df H 16.927661 4.228211 17.626195 -0.000371 -0.000336 -0.000047 df H 22.892260 15.016351 21.715264 0.000271 0.000163 -0.000260 df H 21.928826 13.493185 24.597086 -0.000006 -0.000105 0.000320 df H 20.812332 16.612942 23.849781 -0.000089 0.000720 0.000365 df binding energy -20.8402508Ha -567.09232eV -13077.716kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.4438291Ha Electrostatic = 2.3614495Ha Exchange-correlation = 7.3345098Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3983034Ha ===================== Total DFT-D energy = -18979.0226609Ha Total Energy Binding E Time Iter Ef -18979.022661Ha -20.8402508Ha 295.0m 15 Df binding energy extrapolated to T=0K -20.8402508 Ha -567.09232 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 316 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.816188 11.108784 9.348123 2 S 7.529285 11.526831 11.370239 3 Au 8.406977 9.911009 4.658396 4 S 7.205649 10.407420 2.600934 5 Au 9.552664 12.835550 7.027730 6 Au 11.563335 14.082861 8.541382 7 Au 7.254624 13.383212 5.507994 8 Au 7.763872 8.171519 6.994889 9 Au 5.663930 9.319543 8.454686 10 Au 8.502407 5.919909 5.482972 11 Au 12.373461 11.928787 7.055770 12 Au 14.479875 10.718204 8.387503 13 Au 11.641053 14.228692 5.694861 14 Au 14.332979 10.749762 5.548653 15 Au 7.167413 11.079228 6.988411 16 S 4.037324 8.411522 9.997687 17 S 16.052997 10.402845 3.892843 18 Au 12.725291 8.971895 7.023863 19 Au 11.566475 10.401667 9.374547 20 S 12.569649 11.295592 11.407242 21 Au 10.776870 11.466073 4.685313 22 S 11.823204 12.265958 2.643479 23 Au 12.761052 6.573754 8.489780 24 S 11.120790 16.311794 4.574883 25 S 11.584383 15.834289 10.199681 26 Au 10.499683 6.997049 7.005186 27 S 14.260426 5.667980 10.147392 28 Au 12.860336 6.493270 5.646990 29 S 14.920846 5.900209 4.538931 30 S 16.399893 9.799639 9.533514 31 Au 8.406520 5.741238 8.324473 32 S 6.624120 4.534115 9.425452 33 S 7.288005 4.582508 3.890841 34 S 6.658114 15.049229 3.869637 35 Au 9.569501 8.379853 9.352986 36 S 9.805631 7.100942 11.407131 37 Au 10.938179 8.625051 4.652730 38 S 11.096934 7.301348 2.611524 39 Au 7.128178 13.488174 8.346906 40 Au 5.549737 9.308607 5.613457 41 S 3.968683 7.837768 4.527284 42 S 6.951451 15.608975 9.498568 43 Au 5.297985 6.460527 9.635589 44 Au 5.622815 6.189256 4.294885 45 Au 9.273222 15.742633 9.793871 46 Au 8.873430 15.705290 4.282294 47 Au 15.363576 7.706052 9.757013 48 Au 15.532691 8.152678 4.303375 49 Au 10.979697 5.244697 3.751917 50 S 10.989350 3.080826 4.692885 51 Au 11.080884 3.373989 7.016017 52 Au 10.559516 5.177465 10.281704 53 S 11.251109 3.130530 9.340104 54 Au 13.646596 13.224791 3.781344 55 S 15.527930 14.317270 4.689808 56 Au 15.236483 14.245208 7.015128 57 Au 13.874426 12.887992 10.265005 58 S 15.312510 14.507996 9.341176 59 Au 5.460425 11.534653 3.705611 60 S 3.566963 12.632334 4.583842 61 Au 3.711629 12.387100 6.910903 62 Au 5.513551 11.862550 10.193861 63 S 3.408552 12.328940 9.235815 64 Au 10.021386 9.981810 7.008901 65 C 3.677753 8.357804 2.785316 66 C 6.859939 3.086166 4.875379 67 C 2.524979 8.302671 8.957565 68 C 7.082202 4.208336 11.177512 69 C 3.053095 14.089576 9.622479 70 C 2.135457 11.560829 4.161631 71 C 8.181764 11.738694 1.798328 72 C 7.336562 9.891447 12.176827 73 C 6.354834 15.346884 11.220312 74 C 12.255403 17.273366 9.271694 75 C 11.735725 16.321684 2.840790 76 C 5.565699 16.171437 4.837650 77 C 12.512545 10.748559 1.874354 78 C 15.263013 16.099915 4.337573 79 C 17.013947 13.939040 9.737821 80 C 11.222743 12.269872 12.183574 81 C 16.438242 10.398191 11.274733 82 C 15.147938 4.342288 9.226445 83 C 14.580202 5.423982 2.791818 84 C 17.596676 10.820835 4.803076 85 C 9.470120 7.492632 1.786863 86 C 12.638415 2.370359 4.302307 87 C 9.928903 1.908035 9.714093 88 C 11.294907 7.813731 12.206620 89 H 3.175497 7.527956 2.271762 90 H 4.616038 8.605324 2.280464 91 H 3.023850 9.237637 2.795405 92 H 6.622795 3.344069 5.911825 93 H 7.736401 2.427382 4.848488 94 H 6.002807 2.597911 4.396037 95 H 1.850499 7.564676 9.410117 96 H 2.765228 8.017955 7.928004 97 H 2.064779 9.298509 8.971486 98 H 7.946153 3.534547 11.193542 99 H 6.220813 3.727615 11.659255 100 H 7.338521 5.134070 11.700495 101 H 2.972767 14.185602 10.712708 102 H 2.092157 14.343287 9.157434 103 H 3.839503 14.747105 9.235545 104 H 2.261905 10.556022 4.580214 105 H 2.055653 11.515836 3.067850 106 H 1.233469 12.026868 4.577641 107 H 7.593921 12.128106 0.957807 108 H 9.112759 11.290831 1.430041 109 H 8.419895 12.541248 2.503990 110 H 8.311459 9.598928 12.588878 111 H 6.999192 9.127335 11.467618 112 H 6.606746 10.004797 12.989533 113 H 6.945609 14.583374 11.736217 114 H 5.305775 15.031882 11.178401 115 H 6.435867 16.307121 11.747204 116 H 11.882564 17.298437 8.242026 117 H 13.347173 17.157291 9.271992 118 H 11.971634 18.190614 9.803959 119 H 11.211354 17.129789 2.315328 120 H 11.554747 15.363984 2.343237 121 H 12.811742 16.533489 2.858875 122 H 4.577622 15.696395 4.867572 123 H 5.510839 17.131408 4.309110 124 H 5.942310 16.314789 5.855410 125 H 13.134338 11.049622 1.021659 126 H 11.670071 10.136696 1.530790 127 H 13.106783 10.172902 2.591411 128 H 15.282025 16.239196 3.248968 129 H 16.084853 16.661502 4.799754 130 H 14.306920 16.439154 4.750925 131 H 17.719784 14.636476 9.269736 132 H 17.189433 12.925439 9.360842 133 H 17.132801 13.970270 10.828081 134 H 10.517527 11.560647 12.633999 135 H 10.697675 12.881948 11.443123 136 H 11.664011 12.908229 12.958904 137 H 16.707168 11.460513 11.259273 138 H 17.209416 9.820901 11.800444 139 H 15.469068 10.268008 11.764681 140 H 15.398529 4.658389 8.208848 141 H 14.477220 3.473652 9.197292 142 H 16.059012 4.095440 9.785961 143 H 14.008609 4.489638 2.793119 144 H 15.546619 5.274927 2.294925 145 H 14.004857 6.197839 2.277273 146 H 17.685749 11.914516 4.772331 147 H 18.440160 10.356206 4.275773 148 H 17.559385 10.477536 5.842278 149 H 9.391963 6.723389 1.008008 150 H 9.448169 8.489306 1.328022 151 H 8.640959 7.399170 2.496921 152 H 12.685166 2.221689 3.216011 153 H 12.717906 1.398373 4.807696 154 H 13.449162 3.027434 4.636900 155 H 9.888231 1.781650 10.803471 156 H 10.213429 0.957898 9.242602 157 H 8.957732 2.237473 9.327381 158 H 12.114062 7.946311 11.491223 159 H 11.604235 7.140286 13.016217 160 H 11.013412 8.791190 12.620760 ---------------------------------------------------------------------- Energy is -20.840250840 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.133 4.544 Dihedral: 7 39 9 40 -5.205 -5.496 Dihedral: 40 9 31 10 5.680 5.258 Dihedral: 10 31 23 28 -5.137 -5.341 Dihedral: 28 23 12 14 5.448 4.829 Dihedral: 14 12 6 13 -4.922 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 316 -18979.0226609 -0.0000730 0.001135 0.019820 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624375Ha -20.4419648Ha 1.46E-02 295.1m 1 Ef -18978.617516Ha -20.4351055Ha 1.14E-02 295.1m 2 Ef -18978.625238Ha -20.4428281Ha 2.51E-03 295.2m 3 Ef -18978.624530Ha -20.4421197Ha 1.23E-03 295.2m 4 Ef -18978.624421Ha -20.4420111Ha 8.35E-04 295.3m 5 Ef -18978.624384Ha -20.4419735Ha 5.74E-04 295.3m 6 Ef -18978.624383Ha -20.4419725Ha 9.14E-05 295.4m 7 Ef -18978.624403Ha -20.4419933Ha 3.84E-05 295.4m 8 Ef -18978.624407Ha -20.4419973Ha 1.83E-05 295.5m 9 Ef -18978.624409Ha -20.4419987Ha 1.06E-05 295.5m 10 Ef -18978.624410Ha -20.4420000Ha 5.24E-06 295.6m 11 Ef -18978.624411Ha -20.4420009Ha 2.34E-06 295.6m 12 Ef -18978.624412Ha -20.4420015Ha 9.70E-07 295.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16976Ha -4.619eV Energy of Lowest Unoccupied Molecular Orbital: -0.11603Ha -3.157eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.657627 20.993691 17.665641 -0.000401 0.000014 -0.000365 df S 14.226999 21.783181 21.487247 0.000174 -0.000177 -0.000215 df Au 15.884359 18.731508 8.805066 0.000114 -0.000002 0.000211 df S 13.619154 19.671306 4.914951 0.000279 -0.000019 0.000135 df Au 18.049318 24.256476 13.279892 -0.000563 -0.000017 0.000079 df Au 21.854152 26.612059 16.140036 -0.001127 0.001090 0.000426 df Au 13.707440 25.287398 10.411403 0.000801 0.001560 0.000381 df Au 14.671794 15.438995 13.219878 -0.000075 -0.000043 0.000471 df Au 10.705600 17.606541 15.979768 -0.000191 -0.001177 -0.000288 df Au 16.068456 11.186971 10.358625 -0.001222 -0.000135 -0.000419 df Au 23.385402 22.542903 13.330850 0.000320 0.000163 0.000065 df Au 27.362728 20.254848 15.851718 -0.000990 0.001294 -0.000045 df Au 21.998293 26.886694 10.759625 0.000607 -0.001115 -0.000025 df Au 27.085007 20.315278 10.482346 0.001362 -0.000631 -0.000153 df Au 13.543397 20.935283 13.209228 -0.000176 0.000156 -0.000119 df S 7.624087 15.893956 18.885563 -0.000625 0.000107 -0.000064 df S 30.343722 19.657329 7.362255 -0.000363 -0.000099 -0.000116 df Au 24.044938 16.956109 13.275348 0.000083 0.000151 0.000201 df Au 21.855798 19.661768 17.713869 0.000045 -0.000226 -0.000069 df S 23.750886 21.350286 21.560302 -0.000067 0.000011 0.000265 df Au 20.365112 21.663310 8.854805 0.000146 0.000300 -0.000408 df S 22.344129 23.177375 4.996058 -0.000746 -0.000255 0.000007 df Au 24.114785 12.425155 16.042655 0.001542 0.000121 -0.000224 df S 21.015584 30.824945 8.647048 0.000223 -0.000022 -0.000404 df S 21.889700 29.926244 19.263661 0.000353 -0.000027 -0.000348 df Au 19.842238 13.222371 13.235448 0.000165 -0.000213 0.000233 df S 26.948992 10.707234 19.170307 -0.000142 0.000359 0.000267 df Au 24.302581 12.274302 10.668745 -0.001333 0.000142 -0.000685 df S 28.196500 11.149132 8.578117 -0.000080 0.000313 0.000466 df S 30.993308 18.519528 18.013963 0.000075 0.000165 -0.000314 df Au 15.889833 10.850916 15.731551 0.000830 -0.000343 -0.000013 df S 12.519570 8.570114 17.810881 -0.000017 -0.000255 0.000128 df S 13.768936 8.653433 7.358126 0.000192 -0.000116 0.000164 df S 12.581699 28.445411 7.322523 0.000378 -0.000200 -0.000473 df Au 18.086457 15.836173 17.675739 0.000227 0.000091 0.000153 df S 18.531957 13.416533 21.558029 -0.000111 -0.000155 0.000201 df Au 20.665480 16.298131 8.790856 0.000724 -0.000116 -0.000316 df S 20.968348 13.795804 4.933866 -0.000253 0.000170 0.000098 df Au 13.473552 25.488034 15.776704 -0.000382 -0.001823 -0.000268 df Au 10.490077 17.589624 10.608605 0.000545 0.001370 -0.000142 df S 7.499656 14.812342 8.556908 0.000095 0.000092 0.000040 df S 13.133290 29.497227 17.949272 0.000125 0.000503 0.000223 df Au 10.007106 12.208375 18.203905 0.000042 0.000008 0.000349 df Au 10.623072 11.691123 8.120812 -0.000015 0.000095 0.000366 df Au 17.522861 29.755965 18.500137 0.000147 -0.000218 0.000261 df Au 16.766939 29.680918 8.099586 -0.000538 0.000052 -0.000438 df Au 29.034986 14.560693 18.434315 0.000102 0.000151 0.000111 df Au 29.359373 15.405342 8.133154 -0.000181 0.000003 0.000057 df Au 20.750040 9.909300 7.090568 -0.000204 -0.000116 -0.000139 df S 20.767180 5.820820 8.868662 -0.000004 -0.000078 0.000332 df Au 20.941862 6.373079 13.258430 -0.000075 0.000414 -0.000208 df Au 19.956921 9.780948 19.428741 0.000040 -0.000223 0.000219 df S 21.261285 5.913012 17.650783 0.000342 0.000145 -0.000041 df Au 25.789651 24.990706 7.146319 0.000215 0.000164 0.000361 df S 29.345230 27.055629 8.861215 0.000012 0.000148 -0.000348 df Au 28.794687 26.920293 13.258636 0.000203 0.000198 0.000565 df Au 26.219131 24.355882 19.399195 0.000209 -0.000135 -0.000063 df S 28.937223 27.416180 17.651451 -0.000148 -0.000288 -0.000192 df Au 10.319695 21.798371 7.004218 0.000188 -0.000083 0.000207 df S 6.739134 23.871712 8.663615 -0.000214 0.000022 -0.000149 df Au 7.010962 23.409118 13.059491 -0.000043 0.000138 -0.000210 df Au 10.419800 22.416139 19.261988 0.000231 -0.000113 -0.000053 df S 6.439519 23.298454 17.454153 -0.000129 0.000178 0.000300 df Au 18.936811 18.862012 13.245710 0.000019 0.000139 -0.000146 df C 6.955996 15.792632 5.263153 -0.000187 0.000073 -0.000247 df C 12.964045 5.830509 9.225002 -0.000200 -0.000655 0.000400 df C 4.769801 15.688920 16.914974 -0.000029 0.000089 0.000058 df C 13.383931 7.958009 21.121957 -0.000431 0.000204 -0.000203 df C 5.770897 26.625512 18.182894 -0.000191 -0.000114 -0.000272 df C 4.034998 21.846892 7.864486 0.000050 0.000059 0.000073 df C 15.460984 22.187774 3.400282 -0.000085 0.000010 -0.000074 df C 13.860986 18.689606 23.007776 0.000107 0.000451 -0.000234 df C 12.013347 28.998362 21.202648 0.000322 0.000016 -0.000320 df C 23.159372 32.643408 17.507140 -0.000239 -0.000217 0.000194 df C 22.171064 30.840825 5.368664 -0.000356 -0.000041 0.000029 df C 10.514955 30.561828 9.155448 -0.000401 0.000570 0.000405 df C 23.649741 20.311169 3.542149 0.000112 -0.000162 -0.000098 df C 28.843391 30.425083 8.196802 0.000197 -0.000641 0.000194 df C 32.152933 26.340725 18.400698 -0.000055 0.000229 -0.000338 df C 21.205117 23.192248 23.022736 0.000791 -0.000364 -0.000122 df C 31.062335 19.645166 21.309981 -0.000308 0.000347 0.001675 df C 28.624215 8.206154 17.421706 0.000063 -0.000584 -0.000322 df C 27.548965 10.254219 5.276754 0.000089 -0.000140 -0.000691 df C 33.254938 20.449109 9.089546 0.000434 0.000185 0.000186 df C 17.892729 14.153775 3.379296 0.000752 -0.000122 0.000388 df C 23.885053 4.479660 8.129777 0.000089 0.000058 0.000045 df C 18.759929 3.605223 18.356970 -0.000160 -0.000299 -0.000080 df C 21.349392 14.762623 23.066674 -0.000235 -0.000020 -0.000305 df H 6.002687 14.225429 4.294767 -0.000080 -0.000056 0.000058 df H 8.731830 16.250652 4.308060 -0.000311 -0.000102 0.000131 df H 5.725871 17.459387 5.279133 -0.000156 0.000275 -0.000106 df H 12.513405 6.322148 11.182244 0.000534 -0.000285 -0.000730 df H 14.621581 4.587528 9.177463 -0.000397 0.000332 0.000045 df H 11.345161 4.902969 8.322005 0.000342 0.000265 0.000024 df H 3.494679 14.294049 17.769260 -0.000009 -0.000290 0.000119 df H 5.223932 15.150703 14.968868 -0.000137 0.000310 0.000208 df H 3.900326 17.570851 16.939241 0.000298 0.000243 0.000276 df H 15.019952 6.688636 21.154730 0.000052 0.000445 0.000348 df H 11.757562 7.046462 22.031286 0.000279 -0.000109 -0.000091 df H 13.864707 9.708684 22.111239 -0.000445 -0.000214 -0.000024 df H 5.619370 26.808736 20.243297 0.000075 0.000101 0.000074 df H 3.955381 27.106759 17.303422 -0.000029 -0.000061 -0.000117 df H 7.258237 27.866968 17.451942 0.000048 0.000103 -0.000142 df H 4.276292 19.947118 8.651103 0.000097 -0.000110 0.000052 df H 3.882398 21.765664 5.797872 -0.000195 -0.000094 -0.000057 df H 2.330437 22.723858 8.654273 0.000061 -0.000236 -0.000213 df H 14.350429 22.926225 1.813571 0.000311 -0.000166 0.000037 df H 17.220340 21.345748 2.702061 -0.000451 0.000171 0.000063 df H 15.913291 23.704714 4.732342 0.000023 -0.000260 0.000039 df H 15.701071 18.134080 23.787589 0.000255 -0.000303 0.000389 df H 13.223860 17.245932 21.667300 -0.000287 -0.000320 -0.000108 df H 12.481417 18.902756 24.541937 -0.000005 0.000223 0.000226 df H 13.138264 27.559745 22.174366 0.000252 0.000353 0.000176 df H 10.031347 28.398300 21.129569 -0.000444 -0.000103 -0.000037 df H 12.165062 30.812557 22.197869 0.000036 -0.000028 0.000057 df H 22.451866 32.693344 15.561710 -0.000014 0.000008 -0.000166 df H 25.222466 32.422518 17.504431 0.000177 -0.000337 0.000420 df H 22.626333 34.377826 18.513463 -0.000004 0.000587 0.000242 df H 21.186289 32.373040 4.377204 -0.000237 0.000153 0.000291 df H 21.820804 29.033596 4.426901 0.000122 0.000164 0.000063 df H 24.206895 31.225029 5.395112 -0.000016 0.000286 -0.000269 df H 8.648640 29.660817 9.212524 0.000128 -0.000437 -0.000008 df H 10.410320 32.376926 8.157476 0.000142 -0.000033 -0.000380 df H 11.228272 30.832637 11.078556 -0.000023 -0.000232 -0.000204 df H 24.826051 20.882625 1.933815 -0.000130 -0.000208 0.000028 df H 22.058030 19.155522 2.892280 0.000007 0.000245 0.000493 df H 24.770992 19.222802 4.898345 0.000010 0.000264 0.000195 df H 28.880600 30.688803 6.139102 -0.000316 0.000005 -0.000417 df H 30.398083 31.483706 9.071677 0.000028 0.000207 0.000304 df H 27.036140 31.065926 8.979011 -0.000325 -0.000077 0.000268 df H 33.487861 27.656564 17.514354 0.000098 -0.000245 -0.000090 df H 32.482903 24.423982 17.691416 0.000068 -0.000040 0.000073 df H 32.378109 26.402172 20.460820 -0.000159 -0.000164 -0.000261 df H 19.868648 21.853353 23.871056 0.000092 -0.000110 0.000095 df H 20.216354 24.350879 21.621401 0.000050 -0.000072 -0.000269 df H 22.035371 24.399725 24.489922 -0.000170 0.000233 0.000154 df H 31.563952 21.653560 21.282288 -0.000093 -0.000343 -0.000710 df H 32.523433 18.557139 22.300711 -0.000111 -0.000052 -0.000139 df H 29.230919 19.393068 22.234481 0.000401 -0.000151 -0.000142 df H 29.091626 8.805455 15.496484 0.000089 0.000032 0.000023 df H 27.359419 6.561297 17.368477 -0.000253 -0.000724 0.000149 df H 30.350272 7.740743 18.472966 0.000066 -0.000017 0.000252 df H 26.467566 8.489122 5.278571 -0.000083 0.000529 -0.000061 df H 29.375127 9.972262 4.337569 -0.000168 0.000045 0.000138 df H 26.460200 11.718407 4.305669 0.000483 -0.000243 0.000180 df H 33.423373 22.515252 9.031589 -0.000416 0.000043 -0.000193 df H 34.850370 19.569977 8.098419 -0.000029 -0.000035 -0.000125 df H 33.181525 19.800436 11.052700 0.000180 0.000209 -0.000343 df H 17.744566 12.701559 1.906112 0.000009 -0.000120 -0.000310 df H 17.849400 16.038029 2.515172 0.000190 0.000150 -0.000216 df H 16.324571 13.975377 4.720182 -0.000525 0.000211 0.000103 df H 23.973650 4.198391 6.078220 -0.000242 -0.000233 0.000481 df H 24.036572 2.644627 9.084381 0.000565 0.000028 -0.000212 df H 25.413758 5.723485 8.761817 0.000224 -0.000235 -0.000222 df H 18.682035 3.366759 20.416004 0.000118 0.000077 0.000181 df H 19.296607 1.809972 17.465070 -0.000009 -0.000418 -0.000343 df H 16.925066 4.230853 17.627461 -0.000420 -0.000263 0.000021 df H 22.895720 15.015324 21.713973 0.000154 0.000264 -0.000158 df H 21.932567 13.490306 24.595534 -0.000236 0.000157 0.000035 df H 20.816311 16.608060 23.848629 -0.000011 0.000269 0.000132 df binding energy -20.8403225Ha -567.09427eV -13077.761kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.4674938Ha Electrostatic = 2.3850536Ha Exchange-correlation = 7.3345165Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3983210Ha ===================== Total DFT-D energy = -18979.0227325Ha Total Energy Binding E Time Iter Ef -18979.022733Ha -20.8403225Ha 295.9m 14 Df binding energy extrapolated to T=0K -20.8403225 Ha -567.09427 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 317 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.814837 11.109383 9.348255 2 S 7.528604 11.527163 11.370561 3 Au 8.405641 9.912287 4.659440 4 S 7.206946 10.409607 2.600880 5 Au 9.551288 12.835974 7.027416 6 Au 11.564719 14.082495 8.540939 7 Au 7.253665 13.381515 5.509477 8 Au 7.763979 8.169964 6.995658 9 Au 5.665160 9.316980 8.456129 10 Au 8.503061 5.919890 5.481548 11 Au 12.375022 11.929190 7.054382 12 Au 14.479732 10.718404 8.388368 13 Au 11.640995 14.227826 5.693748 14 Au 14.332769 10.750382 5.547019 15 Au 7.166857 11.078475 6.990023 16 S 4.034493 8.410719 9.993810 17 S 16.057206 10.402211 3.895938 18 Au 12.724033 8.972786 7.025011 19 Au 11.565590 10.404560 9.373776 20 S 12.568428 11.298085 11.409221 21 Au 10.776753 11.463730 4.685761 22 S 11.824004 12.264938 2.643800 23 Au 12.760994 6.575109 8.489407 24 S 11.120968 16.311859 4.575821 25 S 11.583530 15.836286 10.193891 26 Au 10.500060 6.996977 7.003897 27 S 14.260792 5.666024 10.144490 28 Au 12.860372 6.495281 5.645657 29 S 14.920945 5.899867 4.539344 30 S 16.400952 9.800112 9.532579 31 Au 8.408537 5.742057 8.324778 32 S 6.625071 4.535109 9.425112 33 S 7.286207 4.579200 3.893753 34 S 6.657949 15.052663 3.874913 35 Au 9.570941 8.380142 9.353598 36 S 9.806689 7.099724 11.408018 37 Au 10.935701 8.624599 4.651921 38 S 11.095972 7.300425 2.610890 39 Au 7.129897 13.487687 8.348672 40 Au 5.551110 9.308028 5.613832 41 S 3.968647 7.838354 4.528121 42 S 6.949838 15.609260 9.498346 43 Au 5.295533 6.460394 9.633092 44 Au 5.621488 6.186676 4.297348 45 Au 9.272699 15.746178 9.789851 46 Au 8.872682 15.706466 4.286117 47 Au 15.364653 7.705187 9.755020 48 Au 15.536311 8.152156 4.303880 49 Au 10.980448 5.243776 3.752167 50 S 10.989518 3.080245 4.693094 51 Au 11.081956 3.372488 7.016059 52 Au 10.560748 5.175855 10.281247 53 S 11.250987 3.129031 9.340392 54 Au 13.647296 13.224512 3.781669 55 S 15.528827 14.317222 4.689153 56 Au 15.237492 14.245606 7.016168 57 Au 13.874567 12.888578 10.265612 58 S 15.312919 14.508018 9.340746 59 Au 5.460947 11.535201 3.706473 60 S 3.566196 12.632366 4.584587 61 Au 3.710041 12.387572 6.910785 62 Au 5.513921 11.862110 10.193005 63 S 3.407647 12.329011 9.236340 64 Au 10.020929 9.981347 7.009328 65 C 3.680954 8.357101 2.785141 66 C 6.860277 3.085372 4.881661 67 C 2.524070 8.302219 8.951019 68 C 7.082472 4.211197 11.177258 69 C 3.053827 14.089614 9.621973 70 C 2.135229 11.560878 4.161707 71 C 8.181600 11.741265 1.799352 72 C 7.334918 9.890114 12.175191 73 C 6.357189 15.345272 11.219958 74 C 12.255412 17.274148 9.264379 75 C 11.732422 16.320261 2.840975 76 C 5.564274 16.172623 4.844854 77 C 12.514904 10.748208 1.874425 78 C 15.263265 16.100260 4.337561 79 C 17.014600 13.938911 9.737230 80 C 11.221265 12.272809 12.183107 81 C 16.437480 10.395774 11.276756 82 C 15.147282 4.342510 9.219170 83 C 14.578285 5.426299 2.792338 84 C 17.597756 10.821203 4.809981 85 C 9.468424 7.489855 1.788247 86 C 12.639426 2.370534 4.302093 87 C 9.927327 1.907802 9.714090 88 C 11.297612 7.812044 12.206358 89 H 3.176485 7.527773 2.272693 90 H 4.620685 8.599475 2.279727 91 H 3.030001 9.239110 2.793597 92 H 6.621809 3.345537 5.917389 93 H 7.737408 2.427615 4.856505 94 H 6.003601 2.594540 4.403815 95 H 1.849305 7.564085 9.403087 96 H 2.764386 8.017407 7.921184 97 H 2.063964 9.298094 8.963860 98 H 7.948216 3.539474 11.194601 99 H 6.221834 3.728827 11.658454 100 H 7.336887 5.137614 11.700764 101 H 2.973643 14.186572 10.712291 102 H 2.093098 14.344279 9.156577 103 H 3.840894 14.746564 9.235170 104 H 2.262916 10.555560 4.577967 105 H 2.054477 11.517893 3.068102 106 H 1.233214 12.024948 4.579644 107 H 7.593920 12.132036 0.959700 108 H 9.112611 11.295683 1.429869 109 H 8.420951 12.543994 2.504248 110 H 8.308649 9.596142 12.587850 111 H 6.997765 9.126154 11.465842 112 H 6.604881 10.002908 12.987034 113 H 6.952470 14.583989 11.734169 114 H 5.308360 15.027733 11.181286 115 H 6.437474 16.305303 11.746607 116 H 11.881016 17.300573 8.234902 117 H 13.347154 17.157258 9.262946 118 H 11.973340 18.191962 9.796903 119 H 11.211301 17.131075 2.316317 120 H 11.547072 15.363918 2.342615 121 H 12.809737 16.523574 2.854970 122 H 4.576663 15.695828 4.875058 123 H 5.508904 17.133132 4.316751 124 H 5.941746 16.315929 5.862520 125 H 13.137381 11.050609 1.023331 126 H 11.672607 10.136666 1.530529 127 H 13.108245 10.172269 2.592092 128 H 15.282955 16.239815 3.248673 129 H 16.085973 16.660460 4.800524 130 H 14.306909 16.439380 4.751488 131 H 17.721013 14.635223 9.268197 132 H 17.189212 12.924615 9.361894 133 H 17.133757 13.971427 10.827400 134 H 10.514036 11.564296 12.632019 135 H 10.698034 12.885930 11.441553 136 H 11.660616 12.911778 12.959509 137 H 16.702924 11.458570 11.262102 138 H 17.210660 9.820015 11.801028 139 H 15.468336 10.262369 11.765981 140 H 15.394626 4.659646 8.200386 141 H 14.477981 3.472089 9.191002 142 H 16.060672 4.096225 9.775473 143 H 14.006033 4.492250 2.793300 144 H 15.544648 5.277094 2.295343 145 H 14.002135 6.201114 2.278462 146 H 17.686887 11.914558 4.779311 147 H 18.442022 10.355986 4.285499 148 H 17.558907 10.477939 5.848837 149 H 9.390020 6.721376 1.008671 150 H 9.445496 8.486959 1.330972 151 H 8.638591 7.395451 2.497812 152 H 12.686309 2.221693 3.216455 153 H 12.719606 1.399476 4.807248 154 H 13.448382 3.028738 4.636554 155 H 9.886107 1.781612 10.803684 156 H 10.211325 0.957796 9.242117 157 H 8.956359 2.238871 9.328051 158 H 12.115893 7.945767 11.490540 159 H 11.606214 7.138762 13.015396 160 H 11.015517 8.788607 12.620151 ---------------------------------------------------------------------- Energy is -20.840322472 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.144 4.544 Dihedral: 7 39 9 40 -5.171 -5.496 Dihedral: 40 9 31 10 5.619 5.258 Dihedral: 10 31 23 28 -5.110 -5.341 Dihedral: 28 23 12 14 5.446 4.829 Dihedral: 14 12 6 13 -4.887 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 317 -18979.0227325 -0.0000716 0.001675 0.015505 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624377Ha -20.4419665Ha 1.46E-02 296.0m 1 Ef -18978.617534Ha -20.4351238Ha 1.14E-02 296.0m 2 Ef -18978.625247Ha -20.4428374Ha 2.51E-03 296.1m 3 Ef -18978.624544Ha -20.4421337Ha 1.22E-03 296.1m 4 Ef -18978.624435Ha -20.4420246Ha 8.25E-04 296.2m 5 Ef -18978.624399Ha -20.4419890Ha 5.73E-04 296.2m 6 Ef -18978.624399Ha -20.4419887Ha 9.15E-05 296.3m 7 Ef -18978.624420Ha -20.4420097Ha 3.85E-05 296.3m 8 Ef -18978.624424Ha -20.4420136Ha 1.82E-05 296.4m 9 Ef -18978.624425Ha -20.4420150Ha 1.05E-05 296.4m 10 Ef -18978.624427Ha -20.4420165Ha 4.65E-06 296.5m 11 Ef -18978.624427Ha -20.4420173Ha 2.16E-06 296.5m 12 Ef -18978.624428Ha -20.4420179Ha 9.11E-07 296.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16986Ha -4.622eV Energy of Lowest Unoccupied Molecular Orbital: -0.11612Ha -3.160eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.656248 20.993920 17.667586 -0.000484 0.000029 -0.000331 df S 14.225664 21.784180 21.488873 0.000136 0.000227 -0.000333 df Au 15.882205 18.732739 8.805238 0.000184 0.000046 0.000193 df S 13.620720 19.673942 4.913788 0.000355 0.000052 0.000072 df Au 18.047334 24.256677 13.279503 -0.000799 0.000007 0.000073 df Au 21.857652 26.610893 16.138063 -0.001045 0.001256 0.000589 df Au 13.704867 25.283649 10.412594 0.000818 0.001494 0.000400 df Au 14.671920 15.436316 13.219167 -0.000069 -0.000138 0.000456 df Au 10.708679 17.603519 15.983529 -0.000300 -0.001310 -0.000042 df Au 16.070474 11.186957 10.356558 -0.001151 -0.000072 -0.000448 df Au 23.386137 22.541999 13.326827 0.000413 0.000093 0.000001 df Au 27.361853 20.257669 15.852657 -0.000990 0.001347 0.000051 df Au 21.997391 26.884592 10.757455 0.000635 -0.001109 -0.000082 df Au 27.083501 20.314813 10.478850 0.001319 -0.000539 -0.000243 df Au 13.544553 20.933346 13.211892 -0.000092 0.000173 -0.000124 df S 7.622957 15.894195 18.881840 -0.000181 0.000069 -0.000040 df S 30.348769 19.656868 7.365504 -0.000106 -0.000147 0.000017 df Au 24.042232 16.957633 13.277643 -0.000088 0.000110 0.000298 df Au 21.855128 19.667011 17.712162 0.000008 -0.000213 -0.000251 df S 23.748338 21.354969 21.562794 -0.000000 0.000094 0.000366 df Au 20.363785 21.658538 8.854277 -0.000004 0.000034 -0.000275 df S 22.346212 23.176047 4.995100 -0.000511 -0.000150 -0.000056 df Au 24.113098 12.428050 16.043675 0.001593 0.000146 -0.000149 df S 21.014844 30.824646 8.649272 0.000010 -0.000050 -0.000307 df S 21.888503 29.925462 19.256763 0.000095 -0.000351 -0.000361 df Au 19.842557 13.222683 13.232435 0.000106 -0.000246 0.000127 df S 26.947480 10.705673 19.167568 -0.000263 0.000147 0.000268 df Au 24.302302 12.278075 10.667293 -0.001440 0.000168 -0.000740 df S 28.195718 11.148431 8.577040 -0.000076 -0.000030 0.000200 df S 30.993629 18.521246 18.012804 0.000192 0.000301 -0.000576 df Au 15.894525 10.853356 15.732716 0.000964 -0.000208 -0.000014 df S 12.522213 8.573312 17.811966 0.000016 -0.000346 0.000234 df S 13.767634 8.650304 7.361022 0.000083 -0.000313 0.000341 df S 12.582658 28.448180 7.329206 0.000630 -0.000016 -0.000389 df Au 18.088721 15.836452 17.675954 0.000195 0.000073 0.000120 df S 18.532926 13.414955 21.558274 -0.000358 -0.000088 0.000302 df Au 20.660711 16.297770 8.789960 0.000580 0.000003 -0.000237 df S 20.968743 13.793743 4.933598 -0.000093 0.000209 0.000004 df Au 13.475619 25.487809 15.779185 -0.000351 -0.001791 -0.000170 df Au 10.491338 17.588174 10.610064 0.000584 0.001344 -0.000118 df S 7.499577 14.813019 8.556546 -0.000106 0.000231 -0.000047 df S 13.131593 29.496477 17.950360 0.000071 0.000380 0.000538 df Au 10.005455 12.209530 18.203393 -0.000133 0.000205 0.000357 df Au 10.621570 11.687970 8.120833 0.000078 -0.000016 0.000287 df Au 17.521916 29.758546 18.498415 0.000273 -0.000158 0.000318 df Au 16.767726 29.679588 8.103377 -0.000477 -0.000057 -0.000523 df Au 29.034130 14.561146 18.433221 0.000116 0.000152 0.000158 df Au 29.363161 15.404867 8.131310 -0.000131 0.000125 -0.000085 df Au 20.752141 9.907307 7.092228 -0.000126 -0.000214 -0.000082 df S 20.767005 5.819098 8.869483 -0.000050 0.000030 0.000309 df Au 20.945350 6.367988 13.259698 0.000019 0.000354 -0.000185 df Au 19.958196 9.777916 19.427632 0.000130 -0.000439 0.000081 df S 21.261095 5.909651 17.652517 0.000137 0.000139 -0.000006 df Au 25.788986 24.991194 7.144665 0.000047 0.000113 0.000268 df S 29.344767 27.056854 8.859560 0.000073 0.000147 -0.000507 df Au 28.796923 26.921652 13.259802 0.000226 0.000203 0.000885 df Au 26.219218 24.358237 19.400887 0.000175 -0.000179 -0.000056 df S 28.939171 27.417451 17.651396 -0.000184 -0.000271 -0.000318 df Au 10.320131 21.798771 7.004634 0.000237 -0.000091 0.000165 df S 6.738046 23.871709 8.664017 -0.000269 -0.000015 0.000009 df Au 7.007184 23.412139 13.058858 -0.000110 0.000214 -0.000378 df Au 10.421037 22.416568 19.260342 0.000416 -0.000109 -0.000052 df S 6.439088 23.300240 17.454340 -0.000224 0.000349 0.000381 df Au 18.936054 18.861363 13.246273 0.000139 0.000078 -0.000166 df C 6.959899 15.792967 5.262942 -0.000305 0.000328 0.000010 df C 12.966824 5.831651 9.232157 0.000067 -0.000241 0.000020 df C 4.771105 15.688218 16.905657 -0.000045 0.000187 0.000249 df C 13.384708 7.960882 21.122732 -0.000128 0.000079 -0.000239 df C 5.772830 26.626344 18.183983 -0.000089 -0.000329 -0.000165 df C 4.034032 21.847174 7.864510 -0.000010 0.000075 -0.000026 df C 15.461690 22.190893 3.401945 -0.000230 -0.000371 0.000056 df C 13.858919 18.686736 23.005764 0.000095 0.000050 0.000035 df C 12.015081 28.995365 21.202538 0.000252 -0.000040 -0.000406 df C 23.158302 32.642113 17.497176 -0.000056 -0.000143 0.000317 df C 22.167389 30.838737 5.370178 -0.000295 0.000206 0.000360 df C 10.515315 30.561338 9.164512 -0.000416 0.000230 0.000083 df C 23.652358 20.310180 3.540645 0.000156 -0.000088 -0.000333 df C 28.844890 30.427579 8.195814 0.000117 -0.000395 0.000037 df C 32.154987 26.341658 18.401997 -0.000102 0.000284 -0.000139 df C 21.200517 23.197408 23.021285 0.000768 -0.000479 -0.000102 df C 31.061567 19.642375 21.311162 -0.000239 0.000417 0.001585 df C 28.621307 8.209466 17.412810 -0.000122 -0.000258 0.000037 df C 27.545233 10.257813 5.277813 0.000001 -0.000236 -0.000343 df C 33.254064 20.448797 9.098730 0.000220 0.000309 -0.000035 df C 17.890395 14.149537 3.382848 0.000617 -0.000068 0.000194 df C 23.885512 4.479077 8.129027 0.000231 -0.000283 -0.000081 df C 18.757689 3.604916 18.357244 0.000034 -0.000407 -0.000137 df C 21.353752 14.759209 23.065130 0.000242 0.000121 0.000127 df H 6.003395 14.227282 4.294617 -0.000083 -0.000112 -0.000016 df H 8.736953 16.245068 4.306351 -0.000188 -0.000152 -0.000008 df H 5.733167 17.461384 5.278369 -0.000074 0.000049 -0.000040 df H 12.510142 6.326335 11.188197 0.000363 -0.000198 -0.000477 df H 14.625918 4.589632 9.189733 -0.000293 0.000149 -0.000006 df H 11.350579 4.897546 8.330058 0.000241 0.000158 0.000049 df H 3.494672 14.294535 17.760182 -0.000038 -0.000297 0.000143 df H 5.226176 15.147455 14.959479 -0.000187 0.000247 -0.000120 df H 3.900479 17.569678 16.925753 0.000211 0.000209 0.000189 df H 15.019444 6.691839 21.156261 -0.000266 0.000725 0.000352 df H 11.757645 7.050099 22.031177 0.000321 -0.000047 -0.000108 df H 13.865431 9.710082 22.113657 -0.000483 -0.000401 -0.000049 df H 5.622416 26.809736 20.244186 0.000126 0.000106 -0.000021 df H 3.957195 27.109587 17.304717 -0.000165 -0.000032 -0.000203 df H 7.260977 27.867147 17.453427 0.000067 0.000099 -0.000117 df H 4.276560 19.947414 8.650000 0.000108 -0.000004 0.000005 df H 3.881047 21.766365 5.798332 -0.000168 -0.000121 0.000084 df H 2.329606 22.722760 8.655816 0.000091 -0.000274 -0.000198 df H 14.351736 22.931604 1.816047 0.000396 -0.000126 0.000103 df H 17.222208 21.353163 2.701962 -0.000465 0.000377 0.000050 df H 15.914645 23.708524 4.733050 0.000089 -0.000212 -0.000091 df H 15.697181 18.129713 23.785066 -0.000218 -0.000256 0.000235 df H 13.222943 17.244522 21.664389 -0.000153 -0.000214 0.000133 df H 12.480181 18.897797 24.539308 0.000315 0.000141 -0.000047 df H 13.144953 27.559140 22.170570 0.000279 0.000557 -0.000040 df H 10.033576 28.393941 21.133816 -0.000407 -0.000030 0.000013 df H 12.167431 30.808751 22.197850 0.000059 -0.000222 -0.000079 df H 22.445292 32.694716 15.553414 -0.000055 0.000090 -0.000285 df H 25.221199 32.422093 17.488926 0.000111 -0.000181 0.000407 df H 22.628787 34.375908 18.505159 0.000071 0.000419 0.000106 df H 21.186923 32.373744 4.378280 -0.000328 0.000161 0.000205 df H 21.811456 29.033031 4.427788 0.000352 0.000241 0.000043 df H 24.205126 31.209876 5.390234 -0.000175 -0.000051 -0.000513 df H 8.648394 29.660203 9.224376 -0.000131 -0.000446 0.000015 df H 10.408266 32.377251 8.167016 0.000138 0.000140 -0.000431 df H 11.231632 30.834453 11.087417 0.000146 -0.000119 0.000127 df H 24.829559 20.882986 1.933821 -0.000213 -0.000168 0.000081 df H 22.060598 19.155364 2.889078 -0.000010 0.000223 0.000497 df H 24.771391 19.220536 4.898421 0.000042 0.000176 0.000357 df H 28.884036 30.691773 6.138296 -0.000250 -0.000017 -0.000414 df H 30.401706 31.482010 9.072097 0.000124 0.000103 0.000320 df H 27.037842 31.068263 8.979101 -0.000412 -0.000136 0.000351 df H 33.491482 27.655840 17.513839 0.000276 -0.000070 -0.000167 df H 32.482257 24.423010 17.694778 0.000022 -0.000263 -0.000029 df H 32.379687 26.406026 20.462004 -0.000168 -0.000128 -0.000278 df H 19.860177 21.859611 23.865522 0.000030 -0.000117 0.000132 df H 20.216954 24.358151 21.617819 0.000075 -0.000024 -0.000330 df H 22.028195 24.403535 24.491293 -0.000158 0.000272 0.000190 df H 31.560362 21.650737 21.287069 -0.000225 -0.000637 -0.000607 df H 32.523837 18.555845 22.302265 -0.000041 -0.000011 -0.000028 df H 29.230431 19.390144 22.236590 0.000385 -0.000006 -0.000037 df H 29.083039 8.807582 15.484715 0.000156 -0.000023 -0.000344 df H 27.359318 6.562005 17.361431 -0.000250 -0.000805 0.000100 df H 30.351348 7.744394 18.458393 0.000153 -0.000090 0.000283 df H 26.468322 8.491212 5.278469 0.000150 0.000882 -0.000073 df H 29.370604 9.978969 4.336993 -0.000287 0.000050 0.000271 df H 26.452313 11.719207 4.306744 0.000413 -0.000279 0.000082 df H 33.424699 22.514391 9.042435 -0.000341 -0.000109 -0.000185 df H 34.851313 19.569972 8.111736 -0.000247 0.000044 0.000052 df H 33.178985 19.798370 11.061153 0.000284 0.000168 -0.000408 df H 17.741856 12.699702 1.908232 -0.000006 0.000014 -0.000151 df H 17.844632 16.034734 2.523017 0.000214 -0.000100 -0.000028 df H 16.323804 13.967760 4.724654 -0.000484 0.000233 -0.000003 df H 23.973577 4.196267 6.078251 -0.000242 -0.000229 0.000670 df H 24.039387 2.645999 9.085452 0.000493 0.000213 -0.000326 df H 25.410134 5.728222 8.759882 0.000077 -0.000103 -0.000202 df H 18.678835 3.364167 20.416132 0.000060 0.000058 0.000225 df H 19.292075 1.810274 17.463290 0.000045 -0.000339 -0.000313 df H 16.923805 4.235784 17.629034 -0.000463 -0.000099 0.000028 df H 22.897174 15.013835 21.710656 -0.000078 0.000342 -0.000025 df H 21.936204 13.486942 24.592418 -0.000452 0.000440 -0.000245 df H 20.820655 16.602824 23.846797 0.000113 -0.000262 -0.000132 df binding energy -20.8403929Ha -567.09619eV -13077.805kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.4934867Ha Electrostatic = 2.4100490Ha Exchange-correlation = 7.3354975Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3983750Ha ===================== Total DFT-D energy = -18979.0228029Ha Total Energy Binding E Time Iter Ef -18979.022803Ha -20.8403929Ha 296.8m 14 Df binding energy extrapolated to T=0K -20.8403929 Ha -567.09619 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 318 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.814107 11.109504 9.349284 2 S 7.527897 11.527692 11.371422 3 Au 8.404501 9.912939 4.659531 4 S 7.207775 10.411002 2.600265 5 Au 9.550238 12.836081 7.027210 6 Au 11.566571 14.081878 8.539895 7 Au 7.252303 13.379531 5.510108 8 Au 7.764046 8.168547 6.995282 9 Au 5.666789 9.315381 8.458119 10 Au 8.504129 5.919883 5.480455 11 Au 12.375411 11.928712 7.052253 12 Au 14.479269 10.719897 8.388865 13 Au 11.640518 14.226713 5.692600 14 Au 14.331971 10.750136 5.545169 15 Au 7.167469 11.077450 6.991432 16 S 4.033895 8.410846 9.991840 17 S 16.059877 10.401966 3.897657 18 Au 12.722601 8.973593 7.026226 19 Au 11.565236 10.407334 9.372872 20 S 12.567079 11.300563 11.410539 21 Au 10.776051 11.461205 4.685482 22 S 11.825106 12.264236 2.643293 23 Au 12.760102 6.576641 8.489947 24 S 11.120576 16.311700 4.576998 25 S 11.582897 15.835873 10.190240 26 Au 10.500229 6.997143 7.002303 27 S 14.259993 5.665198 10.143040 28 Au 12.860224 6.497278 5.644888 29 S 14.920532 5.899496 4.538774 30 S 16.401122 9.801021 9.531965 31 Au 8.411021 5.743349 8.325395 32 S 6.626470 4.536801 9.425686 33 S 7.285518 4.577544 3.895285 34 S 6.658456 15.054128 3.878449 35 Au 9.572139 8.380289 9.353712 36 S 9.807202 7.098889 11.408147 37 Au 10.933177 8.624409 4.651447 38 S 11.096181 7.299335 2.610748 39 Au 7.130991 13.487568 8.349985 40 Au 5.551777 9.307261 5.614604 41 S 3.968605 7.838712 4.527929 42 S 6.948940 15.608863 9.498921 43 Au 5.294659 6.461005 9.632821 44 Au 5.620693 6.185008 4.297360 45 Au 9.272199 15.747544 9.788940 46 Au 8.873098 15.705762 4.288122 47 Au 15.364200 7.705427 9.754440 48 Au 15.538316 8.151905 4.302904 49 Au 10.981560 5.242721 3.753046 50 S 10.989426 3.079334 4.693528 51 Au 11.083802 3.369794 7.016730 52 Au 10.561423 5.174250 10.280660 53 S 11.250887 3.127253 9.341310 54 Au 13.646944 13.224770 3.780794 55 S 15.528582 14.317871 4.688277 56 Au 15.238675 14.246325 7.016785 57 Au 13.874613 12.889824 10.266507 58 S 15.313950 14.508690 9.340717 59 Au 5.461178 11.535413 3.706693 60 S 3.565620 12.632364 4.584800 61 Au 3.708042 12.389171 6.910450 62 Au 5.514575 11.862337 10.192134 63 S 3.407419 12.329956 9.236439 64 Au 10.020528 9.981003 7.009626 65 C 3.683020 8.357278 2.785029 66 C 6.861748 3.085977 4.885447 67 C 2.524760 8.301848 8.946088 68 C 7.082883 4.212718 11.177668 69 C 3.054850 14.090054 9.622550 70 C 2.134718 11.561027 4.161720 71 C 8.181974 11.742915 1.800232 72 C 7.333824 9.888595 12.174126 73 C 6.358107 15.343686 11.219900 74 C 12.254846 17.273462 9.259107 75 C 11.730477 16.319157 2.841776 76 C 5.564465 16.172363 4.849651 77 C 12.516289 10.747684 1.873628 78 C 15.264058 16.101581 4.337038 79 C 17.015686 13.939405 9.737918 80 C 11.218830 12.275540 12.182340 81 C 16.437073 10.394297 11.277381 82 C 15.145743 4.344262 9.214462 83 C 14.576309 5.428201 2.792899 84 C 17.597293 10.821038 4.814841 85 C 9.467189 7.487613 1.790126 86 C 12.639669 2.370225 4.301696 87 C 9.926142 1.907639 9.714235 88 C 11.299919 7.810237 12.205541 89 H 3.176860 7.528754 2.272613 90 H 4.623397 8.596520 2.278823 91 H 3.033862 9.240167 2.793192 92 H 6.620082 3.347752 5.920539 93 H 7.739702 2.428728 4.862998 94 H 6.006468 2.591670 4.408077 95 H 1.849301 7.564342 9.398283 96 H 2.765573 8.015688 7.916216 97 H 2.064044 9.297473 8.956723 98 H 7.947947 3.541169 11.195411 99 H 6.221878 3.730751 11.658397 100 H 7.337270 5.138354 11.702043 101 H 2.975254 14.187101 10.712762 102 H 2.094058 14.345776 9.157262 103 H 3.842344 14.746659 9.235956 104 H 2.263058 10.555717 4.577383 105 H 2.053761 11.518264 3.068345 106 H 1.232775 12.024367 4.580460 107 H 7.594612 12.134882 0.961011 108 H 9.113600 11.299607 1.429817 109 H 8.421668 12.546011 2.504622 110 H 8.306591 9.593831 12.586515 111 H 6.997280 9.125408 11.464301 112 H 6.604227 10.000284 12.985643 113 H 6.956010 14.583669 11.732161 114 H 5.309540 15.025426 11.183534 115 H 6.438727 16.303289 11.746596 116 H 11.877537 17.301298 8.230512 117 H 13.346484 17.157033 9.254741 118 H 11.974638 18.190947 9.792508 119 H 11.211637 17.131448 2.316886 120 H 11.542126 15.363618 2.343084 121 H 12.808801 16.515555 2.852389 122 H 4.576533 15.695504 4.881330 123 H 5.507817 17.133303 4.321799 124 H 5.943524 16.316890 5.867208 125 H 13.139237 11.050800 1.023334 126 H 11.673966 10.136582 1.528834 127 H 13.108455 10.171070 2.592133 128 H 15.284774 16.241387 3.248247 129 H 16.087890 16.659562 4.800747 130 H 14.307810 16.440617 4.751536 131 H 17.722929 14.634840 9.267925 132 H 17.188870 12.924100 9.363673 133 H 17.134593 13.973467 10.828026 134 H 10.509553 11.567608 12.629091 135 H 10.698351 12.889778 11.439657 136 H 11.656819 12.913795 12.960234 137 H 16.701024 11.457077 11.264632 138 H 17.210873 9.819330 11.801850 139 H 15.468078 10.260822 11.767097 140 H 15.390081 4.660772 8.194158 141 H 14.477928 3.472464 9.187274 142 H 16.061242 4.098157 9.767761 143 H 14.006433 4.493356 2.793246 144 H 15.542254 5.280643 2.295038 145 H 13.997961 6.201537 2.279031 146 H 17.687589 11.914102 4.785050 147 H 18.442521 10.355983 4.292546 148 H 17.557563 10.476846 5.853310 149 H 9.388586 6.720393 1.009793 150 H 9.442972 8.485216 1.335123 151 H 8.638185 7.391420 2.500179 152 H 12.686271 2.220569 3.216472 153 H 12.721096 1.400202 4.807814 154 H 13.446464 3.031245 4.635530 155 H 9.884414 1.780241 10.803752 156 H 10.208927 0.957956 9.241175 157 H 8.955692 2.241481 9.328883 158 H 12.116662 7.944979 11.488784 159 H 11.608139 7.136982 13.013747 160 H 11.017816 8.785836 12.619181 ---------------------------------------------------------------------- Energy is -20.840392874 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.170 4.544 Dihedral: 7 39 9 40 -5.159 -5.496 Dihedral: 40 9 31 10 5.583 5.258 Dihedral: 10 31 23 28 -5.080 -5.341 Dihedral: 28 23 12 14 5.445 4.829 Dihedral: 14 12 6 13 -4.872 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 318 -18979.0228029 -0.0000704 0.001585 0.022326 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624337Ha -20.4419273Ha 1.46E-02 296.9m 1 Ef -18978.617517Ha -20.4351066Ha 1.14E-02 297.0m 2 Ef -18978.625245Ha -20.4428351Ha 2.51E-03 297.0m 3 Ef -18978.624544Ha -20.4421344Ha 1.23E-03 297.0m 4 Ef -18978.624434Ha -20.4420236Ha 8.30E-04 297.1m 5 Ef -18978.624397Ha -20.4419867Ha 5.73E-04 297.1m 6 Ef -18978.624395Ha -20.4419849Ha 9.15E-05 297.2m 7 Ef -18978.624416Ha -20.4420056Ha 3.85E-05 297.2m 8 Ef -18978.624420Ha -20.4420096Ha 1.83E-05 297.3m 9 Ef -18978.624421Ha -20.4420110Ha 1.05E-05 297.3m 10 Ef -18978.624422Ha -20.4420123Ha 5.38E-06 297.4m 11 Ef -18978.624423Ha -20.4420132Ha 2.36E-06 297.4m 12 Ef -18978.624424Ha -20.4420138Ha 9.80E-07 297.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16993Ha -4.624eV Energy of Lowest Unoccupied Molecular Orbital: -0.11622Ha -3.162eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.655930 20.994360 17.669769 -0.000501 0.000052 -0.000301 df S 14.223431 21.782094 21.490540 0.000134 0.000454 -0.000373 df Au 15.880374 18.733103 8.805138 0.000289 0.000034 0.000161 df S 13.622366 19.679598 4.913037 0.000342 0.000080 0.000039 df Au 18.047240 24.257542 13.279667 -0.000825 0.000037 0.000069 df Au 21.861224 26.610126 16.136083 -0.000985 0.001219 0.000566 df Au 13.703025 25.280788 10.413579 0.000829 0.001421 0.000348 df Au 14.672488 15.433704 13.217368 -0.000032 -0.000236 0.000385 df Au 10.711783 17.601279 15.985991 -0.000312 -0.001361 0.000138 df Au 16.073118 11.186616 10.355445 -0.000993 0.000105 -0.000365 df Au 23.387372 22.541444 13.324339 0.000420 0.000060 -0.000045 df Au 27.361679 20.258621 15.855285 -0.000955 0.001396 0.000164 df Au 21.998578 26.883542 10.755877 0.000696 -0.001080 -0.000105 df Au 27.082691 20.313277 10.477418 0.001212 -0.000475 -0.000283 df Au 13.546044 20.931730 13.214346 -0.000032 0.000153 -0.000089 df S 7.617496 15.892541 18.873502 0.000150 -0.000022 0.000014 df S 30.358489 19.657821 7.372814 0.000263 -0.000148 0.000128 df Au 24.039714 16.958791 13.279643 -0.000234 0.000066 0.000360 df Au 21.855336 19.671819 17.711186 0.000004 -0.000181 -0.000388 df S 23.744473 21.361074 21.565059 0.000177 0.000073 0.000350 df Au 20.362799 21.654118 8.855468 -0.000154 -0.000204 -0.000119 df S 22.350266 23.173493 4.996030 -0.000146 0.000019 -0.000079 df Au 24.111395 12.430058 16.044197 0.001622 0.000191 -0.000076 df S 21.013963 30.823684 8.649772 -0.000254 -0.000081 -0.000064 df S 21.888080 29.931179 19.247590 -0.000145 -0.000486 -0.000221 df Au 19.842627 13.223461 13.229404 0.000015 -0.000250 -0.000028 df S 26.949059 10.699757 19.160349 -0.000291 -0.000171 0.000204 df Au 24.301908 12.281774 10.665628 -0.001566 0.000191 -0.000760 df S 28.194853 11.148608 8.574402 -0.000059 -0.000401 -0.000120 df S 30.994113 18.520752 18.014315 0.000292 0.000411 -0.000555 df Au 15.899150 10.854462 15.734057 0.001074 -0.000165 0.000018 df S 12.524651 8.576929 17.813246 -0.000024 -0.000339 0.000135 df S 13.764115 8.643387 7.367473 -0.000084 -0.000500 0.000406 df S 12.579715 28.455393 7.340272 0.000585 0.000317 -0.000214 df Au 18.090956 15.836322 17.676211 0.000147 0.000032 0.000103 df S 18.537305 13.414373 21.558341 -0.000458 -0.000009 0.000358 df Au 20.655315 16.297013 8.789504 0.000423 0.000126 -0.000111 df S 20.965756 13.791203 4.932584 0.000103 0.000153 -0.000061 df Au 13.476416 25.487841 15.782536 -0.000417 -0.001634 0.000037 df Au 10.491835 17.586281 10.610369 0.000510 0.001252 -0.000168 df S 7.500249 14.813377 8.555726 -0.000261 0.000388 -0.000002 df S 13.129829 29.494851 17.951639 0.000045 0.000207 0.000576 df Au 10.000797 12.209492 18.198709 -0.000298 0.000374 0.000333 df Au 10.619318 11.682165 8.123966 0.000190 -0.000149 0.000208 df Au 17.521544 29.764786 18.493425 0.000386 -0.000089 0.000356 df Au 16.766741 29.681618 8.109749 -0.000319 -0.000112 -0.000560 df Au 29.035138 14.558138 18.430317 0.000119 0.000151 0.000179 df Au 29.369443 15.405416 8.132151 -0.000087 0.000236 -0.000187 df Au 20.754076 9.905643 7.093911 -0.000033 -0.000267 -0.000012 df S 20.769225 5.817494 8.869581 -0.000075 0.000108 0.000200 df Au 20.948309 6.362720 13.261290 0.000101 0.000318 -0.000075 df Au 19.959483 9.775460 19.426377 0.000150 -0.000553 -0.000024 df S 21.258591 5.905132 17.654453 -0.000032 0.000076 -0.000014 df Au 25.789160 24.990453 7.143897 -0.000210 0.000013 0.000131 df S 29.344588 27.057949 8.858712 0.000185 -0.000099 -0.000411 df Au 28.798545 26.921328 13.259347 0.000237 0.000172 0.000870 df Au 26.219097 24.360702 19.402184 0.000142 -0.000233 -0.000041 df S 28.942025 27.417703 17.651251 -0.000236 -0.000172 -0.000329 df Au 10.320428 21.800683 7.005709 0.000252 -0.000070 0.000132 df S 6.736586 23.870858 8.665357 -0.000214 0.000012 0.000121 df Au 7.004104 23.413007 13.059344 -0.000166 0.000254 -0.000422 df Au 10.421024 22.416350 19.259089 0.000490 -0.000067 -0.000082 df S 6.438641 23.301781 17.454607 -0.000221 0.000204 0.000300 df Au 18.935446 18.860907 13.247838 0.000249 0.000020 -0.000153 df C 6.968144 15.791206 5.260498 -0.000435 0.000265 0.000130 df C 12.968673 5.830018 9.245827 0.000349 0.000216 -0.000480 df C 4.769236 15.687618 16.890113 -0.000136 0.000125 0.000395 df C 13.385942 7.967994 21.125906 -0.000164 -0.000177 -0.000243 df C 5.777422 26.629892 18.183134 0.000137 -0.000173 -0.000100 df C 4.033724 21.844202 7.865540 0.000008 -0.000155 -0.000089 df C 15.463080 22.198746 3.405824 -0.000255 -0.000575 0.000167 df C 13.854459 18.680754 23.001667 0.000053 -0.000272 0.000275 df C 12.020156 28.990900 21.205492 -0.000115 0.000174 -0.000279 df C 23.159402 32.644280 17.481042 0.000141 0.000079 0.000304 df C 22.161585 30.834198 5.367780 -0.000156 0.000496 0.000444 df C 10.512806 30.562122 9.179474 -0.000233 -0.000098 -0.000243 df C 23.657267 20.307475 3.542857 0.000179 0.000030 -0.000407 df C 28.842352 30.430898 8.196063 -0.000207 0.000159 -0.000133 df C 32.157752 26.338475 18.401493 0.000007 -0.000061 -0.000142 df C 21.193721 23.206801 23.018004 0.000377 -0.000398 0.000026 df C 31.057981 19.636637 21.313039 0.000150 0.000170 0.000866 df C 28.620093 8.209842 17.397391 -0.000174 -0.000048 0.000447 df C 27.540616 10.265259 5.276777 0.000237 -0.000130 0.000299 df C 33.256260 20.449823 9.113883 -0.000044 0.000276 -0.000361 df C 17.883320 14.144240 3.386306 0.000140 0.000008 -0.000090 df C 23.889366 4.480240 8.129223 0.000462 -0.000367 0.000048 df C 18.751493 3.605125 18.357077 -0.000003 -0.000364 -0.000175 df C 21.361210 14.756550 23.062643 0.000491 0.000249 0.000424 df H 6.007418 14.227820 4.293169 -0.000045 -0.000027 0.000002 df H 8.747893 16.235593 4.303683 0.000036 -0.000152 -0.000189 df H 5.745870 17.462818 5.273347 -0.000128 -0.000029 0.000020 df H 12.508249 6.328716 11.201865 0.000109 -0.000051 0.000058 df H 14.629554 4.588397 9.206576 -0.000020 -0.000141 -0.000084 df H 11.353314 4.889449 8.346626 0.000009 -0.000014 -0.000008 df H 3.491230 14.295027 17.743147 0.000031 -0.000185 0.000112 df H 5.226774 15.145761 14.944165 -0.000226 0.000201 -0.000336 df H 3.897364 17.568722 16.907343 0.000085 0.000217 0.000131 df H 15.022620 6.701117 21.161550 -0.000200 0.000675 0.000357 df H 11.759005 7.056013 22.033276 0.000310 -0.000034 -0.000132 df H 13.863491 9.719456 22.116226 -0.000419 -0.000152 0.000109 df H 5.627551 26.815337 20.242892 0.000122 0.000147 -0.000128 df H 3.962045 27.115172 17.304037 -0.000215 -0.000016 -0.000221 df H 7.266505 27.868074 17.451694 -0.000097 0.000002 -0.000031 df H 4.278585 19.944510 8.648742 0.000079 0.000203 -0.000105 df H 3.880104 21.764853 5.799675 -0.000131 -0.000145 0.000191 df H 2.328883 22.717450 8.659281 0.000018 -0.000249 -0.000126 df H 14.352031 22.943137 1.822478 0.000401 -0.000091 0.000169 df H 17.223866 21.364326 2.702584 -0.000442 0.000495 0.000036 df H 15.916994 23.715235 4.737785 0.000114 -0.000183 -0.000219 df H 15.691175 18.121453 23.779919 -0.000578 -0.000191 0.000074 df H 13.219410 17.241653 21.657578 -0.000038 -0.000080 0.000322 df H 12.475766 18.889210 24.534257 0.000555 0.000084 -0.000280 df H 13.157328 27.557182 22.168537 0.000388 0.000575 -0.000167 df H 10.040406 28.385405 21.142498 -0.000209 0.000044 0.000080 df H 12.172124 30.803503 22.200131 0.000057 -0.000517 -0.000273 df H 22.440413 32.697258 15.539636 -0.000032 0.000149 -0.000242 df H 25.221825 32.423940 17.466950 0.000009 -0.000029 0.000381 df H 22.633888 34.377881 18.489390 0.000143 0.000107 -0.000047 df H 21.185836 32.372816 4.376814 -0.000361 0.000123 0.000159 df H 21.796488 29.030094 4.425444 0.000487 0.000246 -0.000027 df H 24.201225 31.192051 5.381120 -0.000312 -0.000301 -0.000708 df H 8.645342 29.660880 9.241771 -0.000363 -0.000428 0.000027 df H 10.402279 32.379171 8.184279 0.000136 0.000138 -0.000383 df H 11.231531 30.836832 11.101782 0.000222 -0.000015 0.000234 df H 24.834526 20.881534 1.936732 -0.000269 -0.000113 0.000124 df H 22.066382 19.151257 2.890466 -0.000076 0.000118 0.000441 df H 24.776272 19.218548 4.901829 0.000090 0.000115 0.000460 df H 28.882873 30.696297 6.139334 -0.000186 -0.000006 -0.000227 df H 30.400224 31.482521 9.073117 0.000134 -0.000042 0.000254 df H 27.035639 31.069010 8.980286 -0.000237 -0.000267 0.000293 df H 33.494913 27.651026 17.510948 0.000345 0.000048 -0.000223 df H 32.481110 24.419259 17.695514 -0.000054 -0.000111 -0.000022 df H 32.383193 26.405610 20.461492 -0.000173 -0.000069 -0.000206 df H 19.850317 21.870616 23.859057 0.000081 -0.000068 0.000088 df H 20.216457 24.367621 21.610679 0.000178 -0.000084 -0.000319 df H 22.020702 24.412331 24.488911 -0.000098 0.000269 0.000185 df H 31.552040 21.646546 21.297005 -0.000255 -0.000622 -0.000348 df H 32.521369 18.553680 22.306807 0.000001 0.000099 0.000103 df H 29.225946 19.382123 22.239301 0.000004 0.000081 0.000256 df H 29.074678 8.807679 15.466777 0.000168 -0.000115 -0.000597 df H 27.360132 6.561019 17.347492 -0.000189 -0.000715 0.000045 df H 30.353917 7.744624 18.436067 0.000064 -0.000089 0.000230 df H 26.464666 8.497279 5.274812 0.000090 0.000694 -0.000077 df H 29.365524 9.986781 4.334224 -0.000183 -0.000014 0.000307 df H 26.445442 11.727502 4.306148 0.000092 0.000066 -0.000209 df H 33.429860 22.515299 9.058721 -0.000223 -0.000103 -0.000200 df H 34.855979 19.571651 8.131701 -0.000462 0.000156 0.000178 df H 33.178085 19.798254 11.076157 0.000358 0.000101 -0.000326 df H 17.734803 12.695217 1.912238 0.000030 0.000186 0.000102 df H 17.835510 16.029720 2.529613 0.000270 -0.000367 0.000170 df H 16.320390 13.959578 4.730564 -0.000250 0.000245 -0.000193 df H 23.978359 4.196261 6.078313 -0.000226 -0.000250 0.000542 df H 24.045103 2.648721 9.087659 0.000416 0.000290 -0.000346 df H 25.409141 5.734352 8.760000 -0.000166 -0.000085 -0.000219 df H 18.670843 3.361207 20.415360 0.000013 -0.000013 0.000155 df H 19.283207 1.810718 17.461854 0.000066 -0.000228 -0.000235 df H 16.919789 4.240723 17.629006 -0.000269 -0.000067 0.000096 df H 22.901799 15.012012 21.705796 -0.000233 0.000387 0.000043 df H 21.944221 13.483871 24.588480 -0.000547 0.000550 -0.000376 df H 20.828687 16.599299 23.843722 0.000173 -0.000603 -0.000341 df binding energy -20.8404637Ha -567.09811eV -13077.850kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.5253576Ha Electrostatic = 2.4418715Ha Exchange-correlation = 7.3355500Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3984499Ha ===================== Total DFT-D energy = -18979.0228737Ha Total Energy Binding E Time Iter Ef -18979.022874Ha -20.8404637Ha 297.7m 14 Df binding energy extrapolated to T=0K -20.8404637 Ha -567.09811 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 319 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.813939 11.109737 9.350439 2 S 7.526715 11.526588 11.372304 3 Au 8.403532 9.913131 4.659478 4 S 7.208646 10.413995 2.599867 5 Au 9.550188 12.836539 7.027297 6 Au 11.568462 14.081472 8.538848 7 Au 7.251328 13.378017 5.510629 8 Au 7.764346 8.167165 6.994330 9 Au 5.668431 9.314196 8.459422 10 Au 8.505528 5.919702 5.479866 11 Au 12.376065 11.928418 7.050936 12 Au 14.479177 10.720401 8.390255 13 Au 11.641146 14.226158 5.691765 14 Au 14.331543 10.749324 5.544411 15 Au 7.168258 11.076594 6.992731 16 S 4.031005 8.409971 9.987427 17 S 16.065020 10.402471 3.901525 18 Au 12.721269 8.974206 7.027284 19 Au 11.565346 10.409879 9.372356 20 S 12.565034 11.303793 11.411738 21 Au 10.775529 11.458866 4.686112 22 S 11.827252 12.262885 2.643785 23 Au 12.759201 6.577704 8.490223 24 S 11.120110 16.311191 4.577262 25 S 11.582673 15.838898 10.185386 26 Au 10.500266 6.997554 7.000699 27 S 14.260828 5.662067 10.139220 28 Au 12.860016 6.499235 5.644007 29 S 14.920073 5.899589 4.537378 30 S 16.401378 9.800760 9.532765 31 Au 8.413468 5.743934 8.326104 32 S 6.627760 4.538715 9.426364 33 S 7.283656 4.573883 3.898699 34 S 6.656899 15.057945 3.884305 35 Au 9.573322 8.380221 9.353848 36 S 9.809519 7.098581 11.408183 37 Au 10.930322 8.624008 4.651205 38 S 11.094600 7.297991 2.610211 39 Au 7.131412 13.487584 8.351758 40 Au 5.552040 9.306259 5.614766 41 S 3.968961 7.838902 4.527495 42 S 6.948006 15.608003 9.499598 43 Au 5.292194 6.460985 9.630342 44 Au 5.619501 6.181935 4.299018 45 Au 9.272002 15.750846 9.786299 46 Au 8.872577 15.706836 4.291494 47 Au 15.364733 7.703835 9.752904 48 Au 15.541640 8.152195 4.303349 49 Au 10.982584 5.241840 3.753936 50 S 10.990600 3.078485 4.693580 51 Au 11.085368 3.367006 7.017572 52 Au 10.562104 5.172951 10.279996 53 S 11.249562 3.124861 9.342334 54 Au 13.647036 13.224378 3.780387 55 S 15.528487 14.318450 4.687829 56 Au 15.239534 14.246153 7.016544 57 Au 13.874548 12.891128 10.267194 58 S 15.315460 14.508824 9.340640 59 Au 5.461335 11.536424 3.707261 60 S 3.564848 12.631914 4.585510 61 Au 3.706412 12.389630 6.910707 62 Au 5.514569 11.862222 10.191471 63 S 3.407182 12.330771 9.236580 64 Au 10.020207 9.980762 7.010454 65 C 3.687383 8.356346 2.783736 66 C 6.862726 3.085113 4.892681 67 C 2.523771 8.301530 8.937863 68 C 7.083535 4.216481 11.179348 69 C 3.057280 14.091932 9.622100 70 C 2.134555 11.559454 4.162264 71 C 8.182709 11.747071 1.802284 72 C 7.331464 9.885429 12.171958 73 C 6.360793 15.341323 11.221463 74 C 12.255428 17.274609 9.250569 75 C 11.727406 16.316755 2.840507 76 C 5.563137 16.172778 4.857568 77 C 12.518886 10.746253 1.874799 78 C 15.262715 16.103338 4.337170 79 C 17.017150 13.937721 9.737650 80 C 11.215234 12.280510 12.180603 81 C 16.435176 10.391261 11.278374 82 C 15.145101 4.344461 9.206303 83 C 14.573866 5.432141 2.792350 84 C 17.598455 10.821580 4.822859 85 C 9.463445 7.484809 1.791956 86 C 12.641708 2.370841 4.301800 87 C 9.922863 1.907750 9.714147 88 C 11.303865 7.808830 12.204225 89 H 3.178989 7.529038 2.271847 90 H 4.629185 8.591506 2.277411 91 H 3.040584 9.240925 2.790535 92 H 6.619080 3.349012 5.927772 93 H 7.741627 2.428075 4.871910 94 H 6.007915 2.587385 4.416844 95 H 1.847479 7.564602 9.389269 96 H 2.765890 8.014792 7.908112 97 H 2.062396 9.296967 8.946981 98 H 7.949628 3.546079 11.198210 99 H 6.222597 3.733881 11.659508 100 H 7.336243 5.143314 11.703403 101 H 2.977972 14.190065 10.712077 102 H 2.096624 14.348731 9.156902 103 H 3.845269 14.747150 9.235039 104 H 2.264130 10.554180 4.576717 105 H 2.053263 11.517464 3.069056 106 H 1.232392 12.021557 4.582294 107 H 7.594768 12.140985 0.964414 108 H 9.114477 11.305515 1.430146 109 H 8.422910 12.549562 2.507128 110 H 8.303412 9.589460 12.583791 111 H 6.995411 9.123890 11.460697 112 H 6.601891 9.995739 12.982970 113 H 6.962558 14.582633 11.731085 114 H 5.313154 15.020910 11.188128 115 H 6.441210 16.300512 11.747804 116 H 11.874955 17.302644 8.223221 117 H 13.346815 17.158010 9.243112 118 H 11.977338 18.191991 9.784164 119 H 11.211062 17.130957 2.316110 120 H 11.534205 15.362064 2.341844 121 H 12.806736 16.506123 2.847566 122 H 4.574918 15.695862 4.890535 123 H 5.504649 17.134320 4.330934 124 H 5.943470 16.318149 5.874810 125 H 13.141865 11.050032 1.024874 126 H 11.677027 10.134409 1.529569 127 H 13.111039 10.170018 2.593936 128 H 15.284158 16.243781 3.248796 129 H 16.087106 16.659833 4.801287 130 H 14.306644 16.441012 4.752163 131 H 17.724744 14.632293 9.266395 132 H 17.188263 12.922115 9.364063 133 H 17.136448 13.973247 10.827756 134 H 10.504335 11.573432 12.625669 135 H 10.698088 12.894790 11.435879 136 H 11.652853 12.918449 12.958974 137 H 16.696620 11.454859 11.269890 138 H 17.209567 9.818184 11.804254 139 H 15.465705 10.256578 11.768531 140 H 15.385657 4.660823 8.184666 141 H 14.478358 3.471942 9.179898 142 H 16.062601 4.098279 9.755946 143 H 14.004498 4.496567 2.791310 144 H 15.539566 5.284777 2.293572 145 H 13.994325 6.205927 2.278715 146 H 17.690320 11.914583 4.793669 147 H 18.444989 10.356871 4.303111 148 H 17.557086 10.476785 5.861250 149 H 9.384854 6.718020 1.011913 150 H 9.438146 8.482562 1.338613 151 H 8.636379 7.387091 2.503306 152 H 12.688801 2.220566 3.216504 153 H 12.724120 1.401643 4.808982 154 H 13.445938 3.034489 4.635592 155 H 9.880185 1.778674 10.803343 156 H 10.204234 0.958191 9.240415 157 H 8.953567 2.244094 9.328868 158 H 12.119110 7.944014 11.486213 159 H 11.612382 7.135357 13.011663 160 H 11.022066 8.783971 12.617554 ---------------------------------------------------------------------- Energy is -20.840463670 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.196 4.544 Dihedral: 7 39 9 40 -5.168 -5.496 Dihedral: 40 9 31 10 5.574 5.258 Dihedral: 10 31 23 28 -5.052 -5.341 Dihedral: 28 23 12 14 5.444 4.829 Dihedral: 14 12 6 13 -4.872 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 319 -18979.0228737 -0.0000708 0.000891 0.016103 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624304Ha -20.4418935Ha 1.46E-02 297.8m 1 Ef -18978.617508Ha -20.4350981Ha 1.14E-02 297.9m 2 Ef -18978.625228Ha -20.4428183Ha 2.51E-03 297.9m 3 Ef -18978.624526Ha -20.4421163Ha 1.23E-03 298.0m 4 Ef -18978.624415Ha -20.4420054Ha 8.25E-04 298.0m 5 Ef -18978.624379Ha -20.4419691Ha 5.70E-04 298.1m 6 Ef -18978.624378Ha -20.4419681Ha 9.14E-05 298.1m 7 Ef -18978.624399Ha -20.4419891Ha 3.85E-05 298.1m 8 Ef -18978.624403Ha -20.4419931Ha 1.83E-05 298.2m 9 Ef -18978.624405Ha -20.4419945Ha 1.05E-05 298.2m 10 Ef -18978.624406Ha -20.4419958Ha 5.47E-06 298.3m 11 Ef -18978.624407Ha -20.4419967Ha 2.37E-06 298.3m 12 Ef -18978.624407Ha -20.4419972Ha 9.85E-07 298.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16998Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11625Ha -3.163eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.656433 20.995612 17.672199 -0.000483 0.000069 -0.000283 df S 14.221813 21.780293 21.492560 0.000159 0.000487 -0.000311 df Au 15.877357 18.732344 8.804570 0.000352 0.000002 0.000100 df S 13.623677 19.684033 4.912047 0.000242 0.000021 0.000109 df Au 18.048320 24.257198 13.279824 -0.000636 0.000039 0.000080 df Au 21.863545 26.609316 16.133782 -0.000969 0.001217 0.000481 df Au 13.700810 25.278506 10.413628 0.000732 0.001541 0.000140 df Au 14.673337 15.431438 13.215272 0.000036 -0.000328 0.000320 df Au 10.715730 17.599658 15.989453 -0.000315 -0.001384 0.000265 df Au 16.074938 11.185941 10.354384 -0.000890 0.000207 -0.000247 df Au 23.387119 22.540192 13.320703 0.000318 0.000053 -0.000110 df Au 27.361832 20.260329 15.855583 -0.000919 0.001410 0.000202 df Au 21.998769 26.882524 10.755517 0.000693 -0.001098 -0.000051 df Au 27.081877 20.309891 10.475394 0.001177 -0.000479 -0.000317 df Au 13.547925 20.929824 13.217021 0.000016 0.000052 -0.000010 df S 7.616287 15.890748 18.869698 0.000454 -0.000091 0.000096 df S 30.363832 19.656646 7.376217 0.000543 -0.000163 0.000257 df Au 24.037234 16.959948 13.281495 -0.000336 0.000056 0.000386 df Au 21.856016 19.677672 17.710625 0.000046 -0.000082 -0.000443 df S 23.740605 21.366278 21.566792 0.000367 -0.000026 0.000234 df Au 20.360693 21.650251 8.855940 -0.000291 -0.000418 0.000083 df S 22.353249 23.171688 4.995902 0.000243 0.000200 -0.000118 df Au 24.109184 12.431552 16.045971 0.001704 0.000171 0.000018 df S 21.013927 30.823342 8.651837 -0.000609 -0.000144 0.000200 df S 21.886077 29.932699 19.242235 -0.000330 -0.000565 -0.000084 df Au 19.842959 13.224471 13.225875 -0.000045 -0.000240 -0.000204 df S 26.949023 10.698228 19.156957 -0.000266 -0.000407 0.000065 df Au 24.302178 12.284554 10.666659 -0.001703 0.000239 -0.000680 df S 28.194041 11.148053 8.572582 -0.000025 -0.000619 -0.000417 df S 30.993710 18.520525 18.015841 0.000296 0.000479 -0.000166 df Au 15.903805 10.855284 15.733827 0.001146 -0.000136 0.000023 df S 12.528463 8.580910 17.814187 -0.000047 -0.000177 0.000041 df S 13.761367 8.641305 7.369068 -0.000237 -0.000509 0.000401 df S 12.580185 28.458411 7.347363 0.000460 0.000510 0.000053 df Au 18.093234 15.837043 17.675752 0.000092 -0.000021 0.000095 df S 18.540512 13.414274 21.556897 -0.000384 0.000046 0.000367 df Au 20.649767 16.296840 8.788915 0.000250 0.000244 0.000012 df S 20.964403 13.788569 4.932274 0.000290 0.000009 -0.000084 df Au 13.476975 25.488577 15.784518 -0.000503 -0.001424 0.000272 df Au 10.490016 17.584301 10.613045 0.000384 0.001111 -0.000181 df S 7.501246 14.813617 8.554810 -0.000278 0.000515 -0.000046 df S 13.127816 29.493371 17.951811 0.000142 0.000011 0.000510 df Au 10.000426 12.209343 18.196526 -0.000356 0.000388 0.000285 df Au 10.617516 11.679525 8.123854 0.000227 -0.000202 0.000134 df Au 17.519237 29.767730 18.490763 0.000323 -0.000045 0.000384 df Au 16.769010 29.681317 8.115079 -0.000007 -0.000124 -0.000556 df Au 29.033775 14.558097 18.429670 0.000117 0.000163 0.000176 df Au 29.373097 15.404074 8.131314 -0.000059 0.000252 -0.000260 df Au 20.756201 9.904615 7.096170 0.000068 -0.000274 0.000027 df S 20.769927 5.816271 8.869845 0.000097 0.000117 0.000082 df Au 20.950980 6.357556 13.262926 0.000183 0.000267 0.000070 df Au 19.959430 9.774151 19.424527 0.000084 -0.000568 -0.000078 df S 21.257264 5.902044 17.655979 -0.000319 -0.000108 -0.000080 df Au 25.788067 24.990923 7.142043 -0.000452 -0.000061 -0.000022 df S 29.342835 27.059236 8.858126 0.000159 -0.000093 -0.000194 df Au 28.799512 26.921075 13.257394 0.000255 0.000124 0.000515 df Au 26.218751 24.363048 19.403542 0.000096 -0.000281 -0.000013 df S 28.944119 27.418683 17.651587 -0.000152 -0.000118 -0.000163 df Au 10.320168 21.801617 7.005638 0.000206 -0.000020 0.000076 df S 6.736574 23.869941 8.666552 -0.000119 -0.000048 0.000156 df Au 7.000614 23.414433 13.060475 -0.000279 0.000289 -0.000303 df Au 10.421259 22.417886 19.257719 0.000430 0.000061 -0.000175 df S 6.439361 23.302800 17.454313 -0.000074 0.000110 0.000124 df Au 18.934640 18.860524 13.249204 0.000336 -0.000012 -0.000133 df C 6.973734 15.790624 5.259334 -0.000320 0.000359 0.000119 df C 12.970254 5.831289 9.252939 0.000476 0.000622 -0.000703 df C 4.770876 15.685945 16.880231 -0.000150 0.000084 0.000325 df C 13.388078 7.971197 21.128099 0.000141 -0.000232 0.000061 df C 5.779962 26.631489 18.183984 0.000078 -0.000076 0.000016 df C 4.033109 21.844067 7.866433 -0.000046 -0.000125 -0.000147 df C 15.465203 22.205801 3.408555 -0.000264 -0.000532 0.000258 df C 13.851150 18.676184 22.998136 0.000012 -0.000453 0.000253 df C 12.022180 28.987675 21.207140 -0.000463 0.000026 0.000029 df C 23.158047 32.643407 17.470610 0.000269 0.000202 0.000123 df C 22.158893 30.830156 5.367339 0.000074 0.000520 0.000267 df C 10.514382 30.560937 9.187893 0.000001 -0.000464 -0.000509 df C 23.660198 20.305375 3.543674 0.000088 0.000039 -0.000167 df C 28.843236 30.433405 8.195745 -0.000245 0.000597 -0.000245 df C 32.159553 26.338553 18.402976 0.000095 -0.000073 -0.000035 df C 21.186858 23.215202 23.015744 -0.000121 -0.000037 0.000184 df C 31.057122 19.633338 21.311634 0.000255 -0.000155 -0.000154 df C 28.618398 8.213901 17.388147 -0.000237 0.000088 0.000486 df C 27.536243 10.268899 5.276922 0.000131 0.000092 0.000705 df C 33.255430 20.448275 9.123384 -0.000515 0.000171 -0.000523 df C 17.877951 14.139491 3.390025 -0.000404 0.000062 -0.000297 df C 23.889659 4.480686 8.128685 0.000284 -0.000408 0.000053 df C 18.748427 3.606426 18.357548 0.000047 -0.000337 -0.000120 df C 21.366300 14.753149 23.059808 0.000498 0.000247 0.000377 df H 6.009489 14.229360 4.292446 -0.000070 0.000061 0.000020 df H 8.754120 16.231097 4.302412 -0.000016 -0.000197 -0.000184 df H 5.753528 17.462917 5.272429 -0.000068 -0.000291 0.000099 df H 12.505336 6.333607 11.208217 -0.000071 0.000082 0.000405 df H 14.633632 4.591003 9.217020 0.000257 -0.000429 -0.000176 df H 11.357236 4.883887 8.354750 -0.000175 -0.000191 -0.000068 df H 3.490936 14.295205 17.732911 0.000034 -0.000075 0.000111 df H 5.230528 15.142172 14.935126 -0.000263 0.000174 -0.000415 df H 3.897735 17.566520 16.894924 -0.000033 0.000170 0.000124 df H 15.021913 6.702156 21.162971 -0.000449 0.000833 0.000311 df H 11.759489 7.061783 22.034427 0.000373 0.000021 -0.000162 df H 13.867103 9.721575 22.118197 -0.000508 -0.000347 0.000017 df H 5.630886 26.817569 20.243296 0.000123 0.000178 -0.000278 df H 3.965048 27.118317 17.305479 -0.000130 -0.000029 -0.000168 df H 7.270014 27.867764 17.451932 -0.000136 -0.000075 -0.000009 df H 4.278585 19.944042 8.648742 0.000109 0.000195 -0.000118 df H 3.880142 21.765024 5.800623 -0.000066 -0.000174 0.000220 df H 2.328645 22.717221 8.661546 -0.000023 -0.000213 -0.000052 df H 14.351771 22.952680 1.827926 0.000327 -0.000074 0.000199 df H 17.226430 21.373478 2.701769 -0.000201 0.000462 -0.000078 df H 15.919117 23.720963 4.742079 0.000101 -0.000124 -0.000262 df H 15.687340 18.115364 23.775264 -0.000719 -0.000160 -0.000028 df H 13.217476 17.239595 21.651507 0.000079 0.000023 0.000444 df H 12.472230 18.882421 24.530628 0.000597 0.000095 -0.000299 df H 13.161867 27.553952 22.164903 0.000249 0.000801 -0.000439 df H 10.043843 28.382079 21.147494 0.000244 0.000175 0.000133 df H 12.176248 30.799025 22.202255 0.000042 -0.000714 -0.000396 df H 22.433086 32.697567 15.532042 0.000023 0.000185 -0.000077 df H 25.220153 32.423727 17.450846 -0.000071 0.000123 0.000367 df H 22.635876 34.375985 18.480742 0.000197 -0.000170 -0.000152 df H 21.186875 32.370918 4.376434 -0.000335 0.000049 0.000151 df H 21.786714 29.027323 4.426630 0.000584 0.000444 0.000049 df H 24.199242 31.179161 5.376642 -0.000572 -0.000463 -0.000827 df H 8.646291 29.660795 9.251538 -0.000446 -0.000319 -0.000017 df H 10.400175 32.378730 8.194645 0.000056 0.000086 -0.000276 df H 11.234469 30.837753 11.109594 0.000273 0.000074 0.000247 df H 24.837350 20.880657 1.937230 -0.000236 -0.000021 -0.000039 df H 22.070246 19.148417 2.889066 -0.000119 0.000019 0.000310 df H 24.779336 19.216669 4.903000 0.000122 0.000092 0.000520 df H 28.885155 30.700074 6.140018 -0.000148 0.000015 0.000041 df H 30.402314 31.480922 9.073333 -0.000027 -0.000282 0.000094 df H 27.037287 31.071021 8.980172 -0.000051 -0.000424 0.000215 df H 33.496978 27.650039 17.510671 0.000374 0.000133 -0.000271 df H 32.479756 24.418434 17.697361 -0.000144 -0.000193 -0.000130 df H 32.384375 26.407983 20.463115 -0.000201 -0.000006 -0.000128 df H 19.840844 21.880124 23.853388 0.000139 -0.000005 0.000031 df H 20.215672 24.375680 21.605237 0.000354 -0.000280 -0.000198 df H 22.013938 24.418763 24.487547 -0.000080 0.000147 0.000084 df H 31.550797 21.643543 21.303123 -0.000310 -0.000657 -0.000041 df H 32.519490 18.552133 22.309710 0.000060 0.000197 0.000293 df H 29.225287 19.381436 22.240258 -0.000059 0.000221 0.000422 df H 29.066568 8.811250 15.456423 0.000056 -0.000291 -0.000477 df H 27.359792 6.565155 17.339319 -0.000022 -0.000399 -0.000001 df H 30.354878 7.748395 18.421737 -0.000020 -0.000083 0.000205 df H 26.465865 8.497305 5.274619 0.000146 0.000632 -0.000055 df H 29.360851 9.993844 4.331869 -0.000080 -0.000070 0.000311 df H 26.436393 11.728698 4.306992 0.000012 0.000148 -0.000319 df H 33.431790 22.513995 9.069089 -0.000092 0.000011 -0.000243 df H 34.858363 19.571505 8.144591 -0.000409 0.000193 0.000133 df H 33.174348 19.795735 11.085635 0.000373 0.000037 -0.000206 df H 17.729825 12.690827 1.916647 0.000094 0.000308 0.000310 df H 17.827869 16.025472 2.535935 0.000318 -0.000501 0.000284 df H 16.319647 13.951596 4.737655 0.000040 0.000239 -0.000340 df H 23.979957 4.196917 6.076986 -0.000210 -0.000248 0.000241 df H 24.046366 2.649859 9.089468 0.000326 0.000129 -0.000178 df H 25.405496 5.739711 8.760639 -0.000196 0.000187 -0.000108 df H 18.665771 3.359364 20.414862 -0.000018 -0.000098 -0.000030 df H 19.277906 1.812665 17.461412 0.000058 0.000015 -0.000104 df H 16.919339 4.246298 17.628526 -0.000007 -0.000010 0.000129 df H 22.904968 15.008631 21.700995 -0.000311 0.000398 0.000035 df H 21.949968 13.478578 24.584383 -0.000513 0.000415 -0.000275 df H 20.835411 16.596277 23.841279 0.000140 -0.000571 -0.000402 df binding energy -20.8405347Ha -567.10005eV -13077.894kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.5548279Ha Electrostatic = 2.4698325Ha Exchange-correlation = 7.3370759Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3985375Ha ===================== Total DFT-D energy = -18979.0229448Ha Total Energy Binding E Time Iter Ef -18979.022945Ha -20.8405347Ha 298.6m 14 Df binding energy extrapolated to T=0K -20.8405347 Ha -567.10005 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 320 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.814205 11.110400 9.351725 2 S 7.525859 11.525635 11.373373 3 Au 8.401935 9.912729 4.659178 4 S 7.209339 10.416341 2.599343 5 Au 9.550760 12.836357 7.027380 6 Au 11.569690 14.081043 8.537630 7 Au 7.250157 13.376809 5.510655 8 Au 7.764796 8.165965 6.993221 9 Au 5.670520 9.313338 8.461254 10 Au 8.506491 5.919345 5.479304 11 Au 12.375930 11.927756 7.049012 12 Au 14.479258 10.721304 8.390413 13 Au 11.641247 14.225619 5.691574 14 Au 14.331112 10.747532 5.543340 15 Au 7.169253 11.075586 6.994146 16 S 4.030365 8.409022 9.985414 17 S 16.067848 10.401849 3.903326 18 Au 12.719956 8.974818 7.028264 19 Au 11.565705 10.412976 9.372059 20 S 12.562987 11.306547 11.412655 21 Au 10.774415 11.456820 4.686362 22 S 11.828830 12.261929 2.643717 23 Au 12.758031 6.578494 8.491162 24 S 11.120091 16.311010 4.578355 25 S 11.581613 15.839702 10.182552 26 Au 10.500442 6.998089 6.998832 27 S 14.260809 5.661259 10.137425 28 Au 12.860159 6.500706 5.644553 29 S 14.919644 5.899296 4.536415 30 S 16.401165 9.800640 9.533572 31 Au 8.415931 5.744369 8.325983 32 S 6.629777 4.540822 9.426862 33 S 7.282202 4.572782 3.899543 34 S 6.657147 15.059543 3.888057 35 Au 9.574527 8.380602 9.353605 36 S 9.811216 7.098528 11.407418 37 Au 10.927386 8.623917 4.650893 38 S 11.093884 7.296596 2.610047 39 Au 7.131708 13.487974 8.352807 40 Au 5.551078 9.305211 5.616182 41 S 3.969488 7.839029 4.527010 42 S 6.946941 15.607220 9.499689 43 Au 5.291997 6.460906 9.629187 44 Au 5.618548 6.180538 4.298958 45 Au 9.270781 15.752404 9.784890 46 Au 8.873778 15.706676 4.294315 47 Au 15.364012 7.703813 9.752561 48 Au 15.543574 8.151485 4.302906 49 Au 10.983709 5.241296 3.755132 50 S 10.990972 3.077838 4.693720 51 Au 11.086781 3.364274 7.018438 52 Au 10.562075 5.172258 10.279017 53 S 11.248860 3.123227 9.343142 54 Au 13.646457 13.224627 3.779406 55 S 15.527559 14.319131 4.687518 56 Au 15.240045 14.246019 7.015511 57 Au 13.874366 12.892370 10.267912 58 S 15.316568 14.509342 9.340817 59 Au 5.461198 11.536919 3.707224 60 S 3.564842 12.631429 4.586142 61 Au 3.704566 12.390385 6.911306 62 Au 5.514693 11.863035 10.190746 63 S 3.407563 12.331311 9.236425 64 Au 10.019780 9.980559 7.011177 65 C 3.690341 8.356038 2.783120 66 C 6.863563 3.085785 4.896445 67 C 2.524639 8.300645 8.932634 68 C 7.084666 4.218176 11.180508 69 C 3.058624 14.092777 9.622550 70 C 2.134229 11.559383 4.162737 71 C 8.183833 11.750804 1.803730 72 C 7.329713 9.883011 12.170089 73 C 6.361864 15.339617 11.222335 74 C 12.254711 17.274147 9.245049 75 C 11.725981 16.314616 2.840274 76 C 5.563971 16.172151 4.862024 77 C 12.520438 10.745142 1.875231 78 C 15.263183 16.104665 4.337001 79 C 17.018103 13.937762 9.738435 80 C 11.211602 12.284956 12.179407 81 C 16.434721 10.389515 11.277631 82 C 15.144204 4.346609 9.201411 83 C 14.571552 5.434068 2.792427 84 C 17.598016 10.820761 4.827887 85 C 9.460604 7.482296 1.793924 86 C 12.641863 2.371077 4.301515 87 C 9.921240 1.908438 9.714396 88 C 11.306559 7.807030 12.202725 89 H 3.180085 7.529853 2.271464 90 H 4.632481 8.589127 2.276738 91 H 3.044636 9.240978 2.790049 92 H 6.617539 3.351601 5.931133 93 H 7.743784 2.429454 4.877437 94 H 6.009990 2.584442 4.421143 95 H 1.847324 7.564697 9.383853 96 H 2.767876 8.012892 7.903329 97 H 2.062593 9.295802 8.940409 98 H 7.949254 3.546628 11.198962 99 H 6.222854 3.736935 11.660116 100 H 7.338155 5.144436 11.704446 101 H 2.979736 14.191246 10.712291 102 H 2.098213 14.350395 9.157665 103 H 3.847126 14.746986 9.235165 104 H 2.264130 10.553933 4.576717 105 H 2.053283 11.517554 3.069558 106 H 1.232266 12.021436 4.583493 107 H 7.594630 12.146035 0.967297 108 H 9.115834 11.310358 1.429715 109 H 8.424034 12.552593 2.509400 110 H 8.301383 9.586238 12.581328 111 H 6.994387 9.122801 11.457484 112 H 6.600020 9.992147 12.981049 113 H 6.964960 14.580924 11.729161 114 H 5.314973 15.019149 11.190772 115 H 6.443393 16.298142 11.748927 116 H 11.871078 17.302808 8.219203 117 H 13.345930 17.157897 9.234590 118 H 11.978390 18.190988 9.779588 119 H 11.211611 17.129952 2.315909 120 H 11.529032 15.360598 2.342472 121 H 12.805687 16.499302 2.845196 122 H 4.575420 15.695817 4.895703 123 H 5.503535 17.134086 4.336419 124 H 5.945025 16.318636 5.878944 125 H 13.143359 11.049568 1.025138 126 H 11.679071 10.132906 1.528828 127 H 13.112660 10.169023 2.594556 128 H 15.285366 16.245780 3.249158 129 H 16.088212 16.658987 4.801401 130 H 14.307516 16.442076 4.752102 131 H 17.725837 14.631770 9.266248 132 H 17.187547 12.921679 9.365040 133 H 17.137073 13.974503 10.828614 134 H 10.499323 11.578463 12.622669 135 H 10.697673 12.899054 11.432999 136 H 11.649274 12.921853 12.958252 137 H 16.695963 11.453270 11.273127 138 H 17.208573 9.817366 11.805790 139 H 15.465356 10.256214 11.769038 140 H 15.381366 4.662713 8.179187 141 H 14.478178 3.474130 9.175572 142 H 16.063110 4.100274 9.748364 143 H 14.005133 4.496580 2.791208 144 H 15.537093 5.288514 2.292326 145 H 13.989537 6.206559 2.279162 146 H 17.691342 11.913893 4.799155 147 H 18.446251 10.356795 4.309932 148 H 17.555109 10.475452 5.866265 149 H 9.382219 6.715696 1.014246 150 H 9.434102 8.480315 1.341959 151 H 8.635985 7.382867 2.507059 152 H 12.689647 2.220913 3.215803 153 H 12.724789 1.402245 4.809939 154 H 13.444010 3.037324 4.635930 155 H 9.877501 1.777699 10.803080 156 H 10.201429 0.959221 9.240181 157 H 8.953328 2.247044 9.328614 158 H 12.120787 7.942225 11.483672 159 H 11.615423 7.132556 13.009495 160 H 11.025625 8.782372 12.616262 ---------------------------------------------------------------------- Energy is -20.840534729 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.225 4.544 Dihedral: 7 39 9 40 -5.206 -5.496 Dihedral: 40 9 31 10 5.591 5.258 Dihedral: 10 31 23 28 -5.033 -5.341 Dihedral: 28 23 12 14 5.450 4.829 Dihedral: 14 12 6 13 -4.897 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 320 -18979.0229448 -0.0000711 0.000853 0.030728 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624150Ha -20.4417403Ha 1.46E-02 298.7m 1 Ef -18978.617417Ha -20.4350072Ha 1.14E-02 298.8m 2 Ef -18978.625160Ha -20.4427498Ha 2.51E-03 298.8m 3 Ef -18978.624466Ha -20.4420557Ha 1.24E-03 298.9m 4 Ef -18978.624352Ha -20.4419418Ha 8.37E-04 298.9m 5 Ef -18978.624313Ha -20.4419026Ha 5.70E-04 299.0m 6 Ef -18978.624309Ha -20.4418992Ha 9.14E-05 299.0m 7 Ef -18978.624330Ha -20.4419197Ha 3.85E-05 299.1m 8 Ef -18978.624334Ha -20.4419237Ha 1.83E-05 299.1m 9 Ef -18978.624335Ha -20.4419251Ha 1.05E-05 299.2m 10 Ef -18978.624336Ha -20.4419264Ha 5.37E-06 299.2m 11 Ef -18978.624337Ha -20.4419273Ha 2.35E-06 299.2m 12 Ef -18978.624338Ha -20.4419278Ha 9.74E-07 299.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17000Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11633Ha -3.165eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.657439 20.996402 17.674193 -0.000388 0.000093 -0.000289 df S 14.218787 21.772168 21.494410 0.000243 0.000228 -0.000100 df Au 15.874430 18.732353 8.804776 0.000372 -0.000063 0.000039 df S 13.627221 19.693940 4.911927 0.000147 -0.000047 0.000204 df Au 18.050400 24.257157 13.279952 -0.000323 0.000053 0.000100 df Au 21.864371 26.609830 16.130907 -0.001007 0.001063 0.000265 df Au 13.698775 25.277595 10.414419 0.000661 0.001637 -0.000069 df Au 14.674884 15.430432 13.213796 0.000126 -0.000383 0.000263 df Au 10.719421 17.598437 15.991309 -0.000126 -0.001303 0.000241 df Au 16.075608 11.185654 10.354978 -0.000746 0.000401 -0.000062 df Au 23.387006 22.540551 13.317870 0.000161 0.000115 -0.000186 df Au 27.361741 20.261326 15.857403 -0.000851 0.001404 0.000217 df Au 21.999583 26.882423 10.754531 0.000707 -0.001113 0.000037 df Au 27.081518 20.306617 10.475508 0.001027 -0.000515 -0.000264 df Au 13.548876 20.928697 13.219731 0.000019 -0.000088 0.000094 df S 7.606838 15.886940 18.858547 0.000475 -0.000120 0.000214 df S 30.375935 19.657755 7.385943 0.000701 -0.000151 0.000255 df Au 24.036220 16.961286 13.282623 -0.000342 0.000038 0.000375 df Au 21.857093 19.684307 17.710398 0.000081 0.000023 -0.000453 df S 23.733609 21.375646 21.568680 0.000489 -0.000140 0.000157 df Au 20.360105 21.647464 8.856596 -0.000379 -0.000545 0.000236 df S 22.357780 23.167234 4.995484 0.000498 0.000359 -0.000196 df Au 24.106816 12.432280 16.045928 0.001724 0.000202 0.000026 df S 21.014141 30.822689 8.651410 -0.000833 -0.000160 0.000437 df S 21.886219 29.942834 19.231491 -0.000375 -0.000441 0.000131 df Au 19.843382 13.226325 13.222116 -0.000051 -0.000202 -0.000381 df S 26.953921 10.691241 19.145800 -0.000187 -0.000642 -0.000089 df Au 24.302378 12.287569 10.667529 -0.001815 0.000290 -0.000518 df S 28.192629 11.150423 8.569175 0.000022 -0.000672 -0.000511 df S 30.991869 18.519235 18.020327 0.000271 0.000464 0.000237 df Au 15.908476 10.855925 15.734507 0.001156 -0.000185 0.000043 df S 12.533443 8.586080 17.817411 -0.000056 0.000017 -0.000105 df S 13.755668 8.633574 7.376645 -0.000354 -0.000378 0.000197 df S 12.575450 28.467055 7.360726 0.000201 0.000597 0.000215 df Au 18.096611 15.837588 17.675107 0.000019 -0.000064 0.000073 df S 18.549073 13.414348 21.554671 -0.000138 0.000102 0.000365 df Au 20.644518 16.296606 8.788281 0.000121 0.000328 0.000132 df S 20.957463 13.784268 4.932043 0.000343 -0.000181 -0.000155 df Au 13.477495 25.489306 15.787613 -0.000630 -0.001173 0.000514 df Au 10.487360 17.582476 10.615127 0.000152 0.000921 -0.000211 df S 7.503849 14.814103 8.553215 -0.000197 0.000625 0.000020 df S 13.125981 29.491203 17.953565 0.000236 -0.000183 0.000302 df Au 9.996014 12.207528 18.190335 -0.000334 0.000276 0.000218 df Au 10.613896 11.673147 8.128325 0.000224 -0.000233 0.000078 df Au 17.517679 29.775265 18.484074 0.000172 -0.000008 0.000385 df Au 16.768232 29.685729 8.124215 0.000313 -0.000087 -0.000504 df Au 29.035526 14.553671 18.424684 0.000094 0.000119 0.000135 df Au 29.380815 15.404490 8.133731 -0.000019 0.000185 -0.000279 df Au 20.756743 9.902233 7.098488 0.000148 -0.000221 0.000013 df S 20.774289 5.813278 8.870358 0.000175 0.000048 -0.000029 df Au 20.953716 6.351074 13.265254 0.000233 0.000254 0.000206 df Au 19.961058 9.772007 19.423323 -0.000029 -0.000450 -0.000052 df S 21.253458 5.895405 17.658645 -0.000403 -0.000265 -0.000144 df Au 25.788667 24.990711 7.140298 -0.000572 -0.000101 -0.000121 df S 29.341165 27.062246 8.857001 0.000169 -0.000218 0.000109 df Au 28.801691 26.919697 13.253667 0.000249 0.000056 -0.000061 df Au 26.218432 24.367096 19.404518 0.000058 -0.000323 0.000013 df S 28.950128 27.418061 17.651279 -0.000092 0.000032 0.000090 df Au 10.320156 21.804753 7.006036 0.000180 0.000040 0.000028 df S 6.734162 23.867486 8.667169 0.000043 0.000000 0.000109 df Au 6.997005 23.415352 13.061819 -0.000356 0.000294 -0.000048 df Au 10.419710 22.417566 19.256437 0.000269 0.000202 -0.000282 df S 6.439577 23.306109 17.453566 0.000096 -0.000252 -0.000161 df Au 18.934086 18.860581 13.250890 0.000345 -0.000057 -0.000067 df C 6.985779 15.788272 5.255364 -0.000217 -0.000011 0.000082 df C 12.970836 5.828171 9.272371 0.000447 0.000605 -0.000702 df C 4.767889 15.684137 16.858506 -0.000196 0.000018 0.000184 df C 13.390958 7.980304 21.134087 0.000091 -0.000273 0.000238 df C 5.787124 26.638244 18.183311 0.000203 0.000221 0.000096 df C 4.031987 21.838401 7.867466 -0.000008 -0.000255 -0.000151 df C 15.470313 22.219692 3.414066 -0.000112 -0.000353 0.000299 df C 13.845147 18.666019 22.992093 -0.000010 -0.000294 0.000115 df C 12.029685 28.981113 21.212614 -0.000807 0.000126 0.000238 df C 23.157939 32.646715 17.448383 0.000289 0.000253 -0.000041 df C 22.151991 30.820881 5.362699 -0.000067 0.000608 0.000082 df C 10.512353 30.562834 9.208521 0.000165 -0.000624 -0.000582 df C 23.666884 20.299970 3.547559 0.000037 0.000121 0.000181 df C 28.838592 30.437435 8.196363 -0.000490 0.000867 -0.000305 df C 32.164526 26.333014 18.403067 0.000212 -0.000373 -0.000071 df C 21.175654 23.228959 23.009405 -0.000605 0.000246 0.000339 df C 31.050669 19.627344 21.314254 0.000466 -0.000564 -0.001140 df C 28.618752 8.213684 17.366099 -0.000150 0.000041 0.000448 df C 27.529407 10.278194 5.273106 0.000200 0.000397 0.000763 df C 33.260131 20.447839 9.144581 -0.000757 0.000049 -0.000628 df C 17.866667 14.133447 3.396313 -0.000767 0.000116 -0.000348 df C 23.895932 4.483015 8.129337 0.000194 -0.000173 0.000194 df C 18.738516 3.606845 18.357642 -0.000075 -0.000186 -0.000030 df C 21.376166 14.750345 23.054654 0.000200 0.000158 0.000176 df H 6.013486 14.230500 4.291383 -0.000112 0.000114 0.000088 df H 8.770131 16.218184 4.299638 0.000233 -0.000138 -0.000268 df H 5.772711 17.466822 5.265569 -0.000317 -0.000109 0.000178 df H 12.504743 6.338128 11.226282 -0.000187 0.000227 0.000670 df H 14.637542 4.591039 9.239127 0.000467 -0.000594 -0.000270 df H 11.359690 4.873235 8.377758 -0.000278 -0.000304 -0.000128 df H 3.484545 14.294928 17.707776 0.000062 0.000069 0.000117 df H 5.232995 15.140586 14.914740 -0.000285 0.000179 -0.000401 df H 3.893979 17.564290 16.871679 -0.000122 0.000093 0.000156 df H 15.027243 6.713268 21.169640 -0.000260 0.000644 0.000235 df H 11.762146 7.068419 22.038247 0.000253 -0.000050 -0.000160 df H 13.865825 9.733409 22.122753 -0.000473 -0.000116 0.000102 df H 5.637781 26.825229 20.242216 0.000088 0.000227 -0.000386 df H 3.973347 27.129542 17.305073 -0.000117 0.000012 -0.000116 df H 7.279719 27.870731 17.451381 -0.000277 -0.000140 0.000054 df H 4.280210 19.937432 8.646513 0.000077 0.000194 -0.000166 df H 3.878362 21.761910 5.801447 -0.000001 -0.000189 0.000160 df H 2.326785 22.708533 8.666009 -0.000201 -0.000145 0.000080 df H 14.353066 22.970705 1.837507 0.000105 -0.000031 0.000159 df H 17.231000 21.387503 2.703530 0.000052 0.000318 -0.000133 df H 15.924933 23.731284 4.751409 0.000071 -0.000085 -0.000263 df H 15.681698 18.102417 23.767320 -0.000552 -0.000165 -0.000087 df H 13.211617 17.232531 21.641849 0.000097 0.000005 0.000426 df H 12.464826 18.870051 24.524367 0.000414 0.000161 -0.000195 df H 13.176682 27.548458 22.163657 0.000329 0.000659 -0.000551 df H 10.053753 28.369602 21.157943 0.000484 0.000213 0.000180 df H 12.181191 30.792347 22.208056 -0.000014 -0.000698 -0.000440 df H 22.424977 32.698780 15.513174 0.000107 0.000188 0.000022 df H 25.219760 32.425724 17.420118 -0.000059 0.000236 0.000330 df H 22.641719 34.380387 18.458736 0.000215 -0.000370 -0.000147 df H 21.187987 32.368122 4.374164 -0.000293 0.000053 0.000189 df H 21.763925 29.019713 4.424185 0.000538 0.000304 -0.000015 df H 24.195285 31.155739 5.367071 -0.000358 -0.000453 -0.000840 df H 8.645026 29.661946 9.274021 -0.000367 -0.000183 -0.000080 df H 10.391793 32.382309 8.219792 -0.000058 -0.000038 -0.000150 df H 11.235631 30.838031 11.128843 0.000244 0.000093 0.000100 df H 24.842859 20.876297 1.939778 -0.000141 0.000099 -0.000192 df H 22.078829 19.138810 2.893304 -0.000279 -0.000183 0.000159 df H 24.789235 19.214718 4.907241 0.000189 0.000065 0.000518 df H 28.883115 30.706463 6.141628 -0.000117 0.000076 0.000269 df H 30.396744 31.484306 9.075458 -0.000079 -0.000372 -0.000009 df H 27.032139 31.073362 8.978967 0.000164 -0.000487 0.000077 df H 33.503252 27.640963 17.507061 0.000393 0.000184 -0.000310 df H 32.480573 24.411594 17.700671 -0.000175 -0.000022 -0.000115 df H 32.389968 26.407130 20.463213 -0.000212 0.000057 -0.000025 df H 19.826471 21.895168 23.843044 0.000191 0.000018 -0.000068 df H 20.211314 24.388152 21.594193 0.000489 -0.000436 -0.000088 df H 22.001957 24.432245 24.481476 -0.000007 0.000087 -0.000003 df H 31.539175 21.639898 21.316161 -0.000229 -0.000399 0.000311 df H 32.514272 18.550288 22.315462 0.000079 0.000313 0.000415 df H 29.218591 19.370645 22.243103 -0.000279 0.000244 0.000592 df H 29.055861 8.813859 15.433510 -0.000095 -0.000399 -0.000279 df H 27.360316 6.565951 17.319906 0.000074 -0.000034 -0.000013 df H 30.359853 7.748217 18.391063 -0.000137 -0.000019 0.000185 df H 26.459671 8.504885 5.269799 0.000018 0.000254 -0.000011 df H 29.353357 10.003795 4.325969 0.000027 -0.000127 0.000339 df H 26.428142 11.740359 4.307351 -0.000096 0.000327 -0.000362 df H 33.438904 22.513956 9.090724 0.000007 0.000177 -0.000302 df H 34.867686 19.572023 8.171369 -0.000276 0.000212 -0.000004 df H 33.170855 19.795013 11.107087 0.000317 -0.000020 0.000035 df H 17.717892 12.683872 1.924138 0.000162 0.000253 0.000407 df H 17.814128 16.020294 2.544136 0.000376 -0.000428 0.000329 df H 16.313344 13.942863 4.748327 0.000241 0.000211 -0.000416 df H 23.988117 4.198779 6.076345 -0.000159 -0.000249 -0.000270 df H 24.054916 2.653025 9.093588 0.000255 -0.000151 0.000106 df H 25.407929 5.746752 8.761660 -0.000221 0.000301 -0.000067 df H 18.653346 3.356212 20.414069 -0.000050 -0.000191 -0.000157 df H 19.263823 1.812780 17.460156 0.000054 0.000099 -0.000054 df H 16.912591 4.252023 17.627360 0.000246 -0.000046 0.000169 df H 22.913146 15.004752 21.693023 -0.000232 0.000362 -0.000095 df H 21.962480 13.473351 24.577906 -0.000335 0.000059 -0.000021 df H 20.846613 16.594992 23.836080 -0.000026 -0.000239 -0.000376 df binding energy -20.8406177Ha -567.10230eV -13077.946kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.6018695Ha Electrostatic = 2.5178353Ha Exchange-correlation = 7.3361840Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3986898Ha ===================== Total DFT-D energy = -18979.0230277Ha Total Energy Binding E Time Iter Ef -18979.023028Ha -20.8406177Ha 299.5m 14 Df binding energy extrapolated to T=0K -20.8406177 Ha -567.10230 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 321 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.814737 11.110817 9.352780 2 S 7.524258 11.521335 11.374352 3 Au 8.400386 9.912734 4.659287 4 S 7.211215 10.421584 2.599280 5 Au 9.551860 12.836334 7.027448 6 Au 11.570127 14.081316 8.536108 7 Au 7.249080 13.376327 5.511073 8 Au 7.765614 8.165433 6.992440 9 Au 5.672473 9.312692 8.462236 10 Au 8.506845 5.919193 5.479618 11 Au 12.375871 11.927946 7.047513 12 Au 14.479210 10.721832 8.391376 13 Au 11.641678 14.225566 5.691053 14 Au 14.330922 10.745799 5.543400 15 Au 7.169756 11.074990 6.995580 16 S 4.025365 8.407006 9.979513 17 S 16.074252 10.402436 3.908472 18 Au 12.719420 8.975526 7.028861 19 Au 11.566276 10.416486 9.371939 20 S 12.559285 11.311505 11.413654 21 Au 10.774103 11.455345 4.686709 22 S 11.831228 12.259572 2.643497 23 Au 12.756778 6.578879 8.491139 24 S 11.120204 16.310665 4.578129 25 S 11.581688 15.845065 10.176867 26 Au 10.500666 6.999070 6.996843 27 S 14.263401 5.657561 10.131521 28 Au 12.860265 6.502302 5.645013 29 S 14.918897 5.900550 4.534612 30 S 16.400191 9.799957 9.535946 31 Au 8.418403 5.744708 8.326343 32 S 6.632413 4.543558 9.428568 33 S 7.279186 4.568691 3.903552 34 S 6.654642 15.064117 3.895129 35 Au 9.576314 8.380891 9.353264 36 S 9.815747 7.098568 11.406241 37 Au 10.924608 8.623793 4.650558 38 S 11.090212 7.294321 2.609925 39 Au 7.131983 13.488360 8.354445 40 Au 5.549672 9.304246 5.617283 41 S 3.970866 7.839286 4.526166 42 S 6.945970 15.606073 9.500617 43 Au 5.289663 6.459946 9.625911 44 Au 5.616632 6.177163 4.301325 45 Au 9.269956 15.756392 9.781351 46 Au 8.873366 15.709011 4.299149 47 Au 15.364939 7.701471 9.749923 48 Au 15.547658 8.151705 4.304185 49 Au 10.983996 5.240036 3.756358 50 S 10.993280 3.076254 4.693991 51 Au 11.088229 3.360843 7.019670 52 Au 10.562937 5.171123 10.278380 53 S 11.246845 3.119714 9.344553 54 Au 13.646775 13.224515 3.778483 55 S 15.526676 14.320724 4.686923 56 Au 15.241199 14.245290 7.013539 57 Au 13.874197 12.894512 10.268429 58 S 15.319748 14.509013 9.340655 59 Au 5.461191 11.538578 3.707435 60 S 3.563565 12.630130 4.586468 61 Au 3.702656 12.390871 6.912017 62 Au 5.513873 11.862865 10.190067 63 S 3.407677 12.333062 9.236029 64 Au 10.019487 9.980590 7.012069 65 C 3.696715 8.354794 2.781019 66 C 6.863871 3.084135 4.906727 67 C 2.523058 8.299688 8.921137 68 C 7.086190 4.222995 11.183677 69 C 3.062414 14.096352 9.622194 70 C 2.133636 11.556384 4.163283 71 C 8.186537 11.758155 1.806646 72 C 7.326536 9.877632 12.166891 73 C 6.365835 15.336144 11.225232 74 C 12.254654 17.275898 9.233287 75 C 11.722329 16.309708 2.837818 76 C 5.562898 16.173155 4.872940 77 C 12.523976 10.742282 1.877287 78 C 15.260726 16.106797 4.337328 79 C 17.020734 13.934831 9.738484 80 C 11.205674 12.292236 12.176053 81 C 16.431306 10.386343 11.279017 82 C 15.144391 4.346494 9.189744 83 C 14.567935 5.438986 2.790408 84 C 17.600503 10.820530 4.839104 85 C 9.454633 7.479098 1.797251 86 C 12.645183 2.372309 4.301860 87 C 9.915995 1.908660 9.714446 88 C 11.311780 7.805547 12.199997 89 H 3.182200 7.530456 2.270902 90 H 4.640953 8.582294 2.275271 91 H 3.054787 9.243044 2.786419 92 H 6.617225 3.353993 5.940693 93 H 7.745854 2.429473 4.889135 94 H 6.011289 2.578805 4.433319 95 H 1.843942 7.564550 9.370551 96 H 2.769182 8.012053 7.892540 97 H 2.060605 9.294622 8.928108 98 H 7.952074 3.552509 11.202491 99 H 6.224259 3.740446 11.662138 100 H 7.337479 5.150698 11.706857 101 H 2.983385 14.195300 10.711719 102 H 2.102604 14.356335 9.157450 103 H 3.852261 14.748556 9.234873 104 H 2.264989 10.550435 4.575538 105 H 2.052341 11.515907 3.069994 106 H 1.231282 12.016838 4.585855 107 H 7.595315 12.155574 0.972367 108 H 9.118253 11.317779 1.430647 109 H 8.427112 12.558055 2.514337 110 H 8.298397 9.579387 12.577124 111 H 6.991287 9.119063 11.452373 112 H 6.596102 9.985601 12.977736 113 H 6.972800 14.578016 11.728502 114 H 5.320217 15.012547 11.196301 115 H 6.446008 16.294608 11.751997 116 H 11.866787 17.303449 8.209218 117 H 13.345722 17.158954 9.218330 118 H 11.981482 18.193317 9.767943 119 H 11.212200 17.128473 2.314708 120 H 11.516973 15.356571 2.341178 121 H 12.803594 16.486907 2.840132 122 H 4.574751 15.696426 4.907601 123 H 5.499100 17.135980 4.349726 124 H 5.945640 16.318783 5.889130 125 H 13.146275 11.047260 1.026486 126 H 11.683613 10.127822 1.531070 127 H 13.117898 10.167991 2.596800 128 H 15.284286 16.249160 3.250010 129 H 16.085264 16.660777 4.802526 130 H 14.304792 16.443315 4.751464 131 H 17.729157 14.626968 9.264338 132 H 17.187979 12.918059 9.366792 133 H 17.140033 13.974051 10.828666 134 H 10.491716 11.586424 12.617196 135 H 10.695367 12.905654 11.427155 136 H 11.642934 12.928987 12.955039 137 H 16.689813 11.451341 11.280026 138 H 17.205812 9.816389 11.808834 139 H 15.461812 10.250504 11.770543 140 H 15.375699 4.664093 8.167062 141 H 14.478455 3.474552 9.165300 142 H 16.065742 4.100180 9.732131 143 H 14.001855 4.500591 2.788657 144 H 15.533128 5.293780 2.289204 145 H 13.985170 6.212730 2.279352 146 H 17.695106 11.913873 4.810604 147 H 18.451185 10.357068 4.324102 148 H 17.553261 10.475070 5.877617 149 H 9.375905 6.712016 1.018210 150 H 9.426831 8.477575 1.346299 151 H 8.632650 7.378245 2.512706 152 H 12.693965 2.221898 3.215463 153 H 12.729313 1.403920 4.812120 154 H 13.445297 3.041050 4.636471 155 H 9.870926 1.776031 10.802660 156 H 10.193976 0.959282 9.239517 157 H 8.949758 2.250074 9.327997 158 H 12.125115 7.940173 11.479454 159 H 11.622044 7.129790 13.006068 160 H 11.031553 8.781692 12.613510 ---------------------------------------------------------------------- Energy is -20.840617662 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.232 4.544 Dihedral: 7 39 9 40 -5.246 -5.496 Dihedral: 40 9 31 10 5.609 5.258 Dihedral: 10 31 23 28 -5.012 -5.341 Dihedral: 28 23 12 14 5.451 4.829 Dihedral: 14 12 6 13 -4.925 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 321 -18979.0230277 -0.0000829 0.001140 0.015428 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624166Ha -20.4417556Ha 1.46E-02 299.6m 1 Ef -18978.617413Ha -20.4350026Ha 1.14E-02 299.7m 2 Ef -18978.625140Ha -20.4427300Ha 2.51E-03 299.7m 3 Ef -18978.624437Ha -20.4420265Ha 1.23E-03 299.8m 4 Ef -18978.624325Ha -20.4419152Ha 8.28E-04 299.8m 5 Ef -18978.624288Ha -20.4418776Ha 5.65E-04 299.9m 6 Ef -18978.624286Ha -20.4418764Ha 9.13E-05 299.9m 7 Ef -18978.624307Ha -20.4418973Ha 3.84E-05 300.0m 8 Ef -18978.624311Ha -20.4419014Ha 1.82E-05 300.0m 9 Ef -18978.624313Ha -20.4419028Ha 1.05E-05 300.1m 10 Ef -18978.624314Ha -20.4419040Ha 5.38E-06 300.1m 11 Ef -18978.624315Ha -20.4419049Ha 2.34E-06 300.2m 12 Ef -18978.624316Ha -20.4419055Ha 9.70E-07 300.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16999Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11632Ha -3.165eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.658846 21.000468 17.675930 -0.000261 0.000136 -0.000316 df S 14.217343 21.767833 21.496747 0.000333 -0.000154 0.000200 df Au 15.868237 18.731520 8.805611 0.000263 -0.000131 -0.000006 df S 13.629684 19.700160 4.911390 0.000043 -0.000163 0.000361 df Au 18.053231 24.256819 13.279321 0.000071 0.000085 0.000141 df Au 21.864812 26.610503 16.127438 -0.001062 0.001019 0.000067 df Au 13.696007 25.276633 10.415125 0.000508 0.001854 -0.000357 df Au 14.676259 15.429156 13.212887 0.000218 -0.000412 0.000248 df Au 10.723573 17.596425 15.993967 0.000048 -0.001243 0.000161 df Au 16.074340 11.184943 10.354804 -0.000714 0.000475 0.000099 df Au 23.386666 22.540621 13.313399 -0.000027 0.000251 -0.000291 df Au 27.361071 20.261213 15.856826 -0.000836 0.001345 0.000153 df Au 22.000550 26.881665 10.754330 0.000689 -0.001234 0.000195 df Au 27.080948 20.300392 10.474301 0.000970 -0.000607 -0.000236 df Au 13.548723 20.927081 13.222963 -0.000015 -0.000278 0.000214 df S 7.603546 15.883795 18.853841 0.000332 -0.000060 0.000238 df S 30.380299 19.656122 7.388435 0.000584 -0.000149 0.000212 df Au 24.034679 16.961934 13.283358 -0.000262 0.000015 0.000351 df Au 21.856717 19.692982 17.709985 0.000095 0.000195 -0.000385 df S 23.727394 21.382178 21.569978 0.000460 -0.000245 0.000122 df Au 20.357970 21.644469 8.856598 -0.000398 -0.000596 0.000367 df S 22.358901 23.163777 4.995064 0.000548 0.000399 -0.000312 df Au 24.105571 12.432413 16.047054 0.001850 0.000149 0.000054 df S 21.017869 30.823279 8.652693 -0.000900 -0.000156 0.000577 df S 21.882881 29.945808 19.225661 -0.000256 -0.000230 0.000213 df Au 19.844607 13.227237 13.218501 0.000016 -0.000170 -0.000543 df S 26.954717 10.691430 19.142900 -0.000087 -0.000690 -0.000337 df Au 24.304104 12.288684 10.671788 -0.001912 0.000359 -0.000250 df S 28.192042 11.151398 8.567552 0.000114 -0.000445 -0.000385 df S 30.990136 18.517972 18.023223 0.000148 0.000272 0.000654 df Au 15.913083 10.856837 15.733322 0.001140 -0.000190 0.000028 df S 12.539914 8.590470 17.819343 -0.000029 0.000316 -0.000188 df S 13.751921 8.632397 7.375427 -0.000367 -0.000052 -0.000132 df S 12.576424 28.469508 7.367979 -0.000098 0.000448 0.000391 df Au 18.099005 15.840518 17.674270 -0.000068 -0.000076 0.000046 df S 18.554826 13.414824 21.551268 0.000192 0.000093 0.000325 df Au 20.637102 16.296109 8.787293 -0.000018 0.000363 0.000184 df S 20.953304 13.781497 4.932333 0.000259 -0.000396 -0.000243 df Au 13.479149 25.489263 15.789738 -0.000690 -0.000995 0.000707 df Au 10.483125 17.579900 10.619611 -0.000064 0.000711 -0.000181 df S 7.506325 14.814069 8.552306 0.000056 0.000641 0.000089 df S 13.121368 29.489541 17.952971 0.000296 -0.000363 0.000058 df Au 9.997532 12.205911 18.186729 -0.000209 0.000027 0.000081 df Au 10.611354 11.671231 8.127863 0.000100 -0.000158 0.000052 df Au 17.512870 29.779020 18.477557 -0.000041 0.000044 0.000329 df Au 16.771939 29.686474 8.132903 0.000595 -0.000045 -0.000384 df Au 29.033598 14.553767 18.423666 0.000060 0.000073 0.000050 df Au 29.385737 15.401922 8.132439 0.000042 -0.000008 -0.000260 df Au 20.757855 9.901866 7.100556 0.000239 -0.000136 -0.000037 df S 20.774874 5.812239 8.869866 0.000300 -0.000047 -0.000078 df Au 20.954408 6.347112 13.265850 0.000254 0.000232 0.000281 df Au 19.961906 9.772562 19.420908 -0.000193 -0.000253 0.000017 df S 21.252453 5.893062 17.659450 -0.000498 -0.000454 -0.000191 df Au 25.788771 24.990928 7.138481 -0.000476 -0.000045 -0.000125 df S 29.338170 27.064104 8.856611 0.000039 -0.000100 0.000380 df Au 28.801428 26.918778 13.249957 0.000224 0.000004 -0.000739 df Au 26.217397 24.370103 19.404996 0.000030 -0.000306 0.000017 df S 28.953272 27.418357 17.651427 0.000069 0.000114 0.000391 df Au 10.319979 21.805660 7.006043 0.000103 0.000113 -0.000014 df S 6.734626 23.865185 8.669065 0.000172 -0.000057 -0.000023 df Au 6.995070 23.415167 13.064806 -0.000445 0.000292 0.000286 df Au 10.418788 22.419011 19.256053 0.000034 0.000377 -0.000423 df S 6.440264 23.307077 17.453792 0.000322 -0.000449 -0.000435 df Au 18.931757 18.860244 13.252364 0.000267 -0.000133 0.000031 df C 6.993560 15.787422 5.253177 0.000040 -0.000023 -0.000330 df C 12.969310 5.828088 9.278892 0.000157 0.000258 -0.000268 df C 4.768779 15.680451 16.848634 -0.000130 -0.000141 -0.000120 df C 13.395535 7.983101 21.137172 0.000142 -0.000145 0.000716 df C 5.790116 26.640527 18.184435 0.000002 0.000322 -0.000010 df C 4.031037 21.837837 7.869596 -0.000058 -0.000155 -0.000044 df C 15.473707 22.229327 3.415624 0.000024 0.000010 0.000178 df C 13.841823 18.660914 22.987483 -0.000054 0.000060 -0.000179 df C 12.033108 28.976693 21.215488 -0.000815 -0.000066 0.000580 df C 23.154801 32.646046 17.439170 0.000191 0.000045 -0.000247 df C 22.150835 30.813430 5.361089 0.000167 0.000289 -0.000502 df C 10.514778 30.564416 9.216117 0.000306 -0.000497 -0.000432 df C 23.670490 20.297759 3.547602 -0.000087 -0.000083 0.000493 df C 28.838776 30.438927 8.196519 -0.000384 0.000765 -0.000132 df C 32.166826 26.332573 18.404796 0.000387 -0.000305 -0.000148 df C 21.167824 23.238054 23.006598 -0.000760 0.000536 0.000380 df C 31.049564 19.625756 21.314561 0.000340 -0.000847 -0.001586 df C 28.618799 8.218718 17.358204 0.000022 -0.000047 0.000106 df C 27.522979 10.280015 5.270830 0.000036 0.000544 0.000409 df C 33.261522 20.444292 9.154201 -0.000799 -0.000148 -0.000425 df C 17.860336 14.127799 3.401156 -0.000792 0.000040 -0.000209 df C 23.896796 4.485006 8.128856 0.000011 -0.000009 0.000152 df C 18.733993 3.610202 18.358375 -0.000137 -0.000057 0.000042 df C 21.382039 14.746267 23.051203 -0.000181 -0.000049 -0.000197 df H 6.019750 14.231050 4.290357 -0.000035 0.000344 0.000248 df H 8.778340 16.214744 4.299910 -0.000119 -0.000217 -0.000061 df H 5.781835 17.466178 5.262495 -0.000234 -0.000341 0.000220 df H 12.500177 6.344587 11.229799 -0.000159 0.000300 0.000516 df H 14.639891 4.595990 9.249420 0.000532 -0.000574 -0.000360 df H 11.362310 4.866994 8.384096 -0.000204 -0.000305 -0.000106 df H 3.483459 14.294231 17.698552 0.000145 0.000270 0.000109 df H 5.235915 15.134441 14.906946 -0.000344 0.000225 -0.000146 df H 3.894542 17.560242 16.859783 -0.000160 -0.000013 0.000228 df H 15.025697 6.708834 21.170173 -0.000379 0.000645 0.000155 df H 11.763893 7.077819 22.041155 0.000443 0.000040 -0.000249 df H 13.877575 9.733877 22.124329 -0.000584 -0.000396 -0.000071 df H 5.640211 26.827375 20.243542 0.000042 0.000261 -0.000312 df H 3.977680 27.134645 17.306476 0.000068 0.000012 0.000007 df H 7.284633 27.871085 17.452859 -0.000252 -0.000129 0.000018 df H 4.278504 19.935249 8.645882 0.000064 0.000071 -0.000140 df H 3.877708 21.764053 5.803076 0.000089 -0.000182 0.000023 df H 2.326838 22.707937 8.670758 -0.000242 -0.000121 0.000161 df H 14.350847 22.981201 1.843177 -0.000147 -0.000044 0.000190 df H 17.234065 21.396246 2.702140 0.000407 0.000080 -0.000208 df H 15.928302 23.738801 4.755585 0.000031 -0.000019 -0.000200 df H 15.679602 18.095897 23.761740 -0.000133 -0.000215 -0.000093 df H 13.209361 17.228982 21.634257 0.000074 -0.000107 0.000322 df H 12.458682 18.863549 24.518886 0.000064 0.000297 0.000011 df H 13.178424 27.539327 22.159446 0.000084 0.000753 -0.000764 df H 10.057015 28.368426 21.164004 0.000812 0.000287 0.000201 df H 12.188841 30.785949 22.213741 -0.000107 -0.000678 -0.000437 df H 22.416881 32.700081 15.506521 0.000204 0.000180 0.000182 df H 25.216580 32.424026 17.404690 0.000007 0.000270 0.000281 df H 22.642038 34.378897 18.452870 0.000132 -0.000422 -0.000040 df H 21.191809 32.361992 4.371769 -0.000056 -0.000180 0.000307 df H 21.754479 29.013476 4.427297 0.000549 0.000776 0.000246 df H 24.193514 31.143270 5.364306 -0.000846 -0.000411 -0.000762 df H 8.648770 29.662645 9.280428 -0.000086 -0.000057 -0.000194 df H 10.390307 32.383806 8.229327 -0.000192 -0.000267 0.000054 df H 11.237475 30.839258 11.135478 0.000117 0.000059 -0.000273 df H 24.848593 20.877125 1.942227 -0.000082 0.000140 -0.000195 df H 22.084948 19.136220 2.888868 -0.000151 -0.000145 0.000128 df H 24.792790 19.211990 4.905766 0.000121 0.000185 0.000263 df H 28.885782 30.709992 6.142171 -0.000110 0.000167 0.000326 df H 30.397386 31.483096 9.076295 -0.000245 -0.000521 -0.000153 df H 27.032724 31.078645 8.976681 0.000224 -0.000406 -0.000013 df H 33.505472 27.639118 17.508483 0.000212 -0.000001 -0.000202 df H 32.482629 24.411155 17.703311 -0.000177 0.000108 -0.000103 df H 32.391736 26.408024 20.464947 -0.000205 0.000075 -0.000016 df H 19.815778 21.904630 23.836654 0.000118 -0.000067 -0.000106 df H 20.207608 24.398005 21.590067 0.000578 -0.000545 0.000055 df H 21.994066 24.439868 24.479322 0.000014 0.000023 -0.000141 df H 31.540720 21.638057 21.323020 -0.000184 -0.000310 0.000597 df H 32.510052 18.547928 22.318855 -0.000042 0.000485 0.000441 df H 29.217723 19.370747 22.242220 0.000055 0.000284 0.000427 df H 29.048659 8.822749 15.427136 -0.000321 -0.000492 0.000287 df H 27.361019 6.571816 17.312838 0.000194 0.000343 0.000003 df H 30.362157 7.754569 18.378566 -0.000320 0.000073 0.000121 df H 26.460985 8.501136 5.270393 -0.000065 -0.000029 0.000072 df H 29.346749 10.013401 4.320356 0.000152 -0.000113 0.000352 df H 26.414441 11.740151 4.310709 -0.000071 0.000395 -0.000261 df H 33.441043 22.510895 9.100599 0.000037 0.000339 -0.000352 df H 34.872105 19.569249 8.183658 -0.000059 0.000190 -0.000200 df H 33.165082 19.791576 11.116453 0.000196 0.000009 0.000098 df H 17.712853 12.677472 1.929095 0.000222 0.000071 0.000410 df H 17.804099 16.016606 2.551240 0.000413 -0.000085 0.000266 df H 16.309813 13.932758 4.755706 0.000274 0.000153 -0.000380 df H 23.993443 4.204688 6.074662 -0.000070 -0.000189 -0.000591 df H 24.054140 2.654236 9.093397 0.000158 -0.000306 0.000366 df H 25.406671 5.749367 8.765611 -0.000228 0.000380 -0.000021 df H 18.645701 3.359073 20.414124 -0.000097 -0.000243 -0.000327 df H 19.257014 1.815569 17.461813 0.000038 0.000278 0.000013 df H 16.910713 4.257769 17.625797 0.000504 -0.000104 0.000238 df H 22.919012 14.999782 21.688484 -0.000092 0.000279 -0.000229 df H 21.970272 13.464900 24.572374 -0.000084 -0.000411 0.000297 df H 20.853475 16.592562 23.834081 -0.000280 0.000328 -0.000260 df binding energy -20.8406965Ha -567.10445eV -13077.996kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.6288433Ha Electrostatic = 2.5431793Ha Exchange-correlation = 7.3378362Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3987911Ha ===================== Total DFT-D energy = -18979.0231066Ha Total Energy Binding E Time Iter Ef -18979.023107Ha -20.8406965Ha 300.4m 14 Df binding energy extrapolated to T=0K -20.8406965 Ha -567.10445 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 322 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.815482 11.112969 9.353699 2 S 7.523494 11.519041 11.375588 3 Au 8.397109 9.912294 4.659728 4 S 7.212518 10.424876 2.598996 5 Au 9.553359 12.836156 7.027114 6 Au 11.570360 14.081672 8.534273 7 Au 7.247615 13.375818 5.511447 8 Au 7.766342 8.164758 6.991958 9 Au 5.674671 9.311627 8.463643 10 Au 8.506174 5.918817 5.479526 11 Au 12.375691 11.927983 7.045147 12 Au 14.478855 10.721772 8.391071 13 Au 11.642190 14.225165 5.690946 14 Au 14.330620 10.742505 5.542761 15 Au 7.169676 11.074135 6.997291 16 S 4.023623 8.405343 9.977023 17 S 16.076562 10.401572 3.909792 18 Au 12.718604 8.975869 7.029251 19 Au 11.566076 10.421077 9.371720 20 S 12.555996 11.314961 11.414341 21 Au 10.772974 11.453759 4.686710 22 S 11.831821 12.257743 2.643274 23 Au 12.756119 6.578950 8.491736 24 S 11.122177 16.310977 4.578808 25 S 11.579922 15.846639 10.173782 26 Au 10.501314 6.999552 6.994929 27 S 14.263822 5.657661 10.129986 28 Au 12.861178 6.502892 5.647267 29 S 14.918586 5.901065 4.533753 30 S 16.399274 9.799289 9.537479 31 Au 8.420841 5.745191 8.325715 32 S 6.635836 4.545881 9.429590 33 S 7.277203 4.568068 3.902908 34 S 6.655157 15.065415 3.898966 35 Au 9.577581 8.382441 9.352821 36 S 9.818791 7.098819 11.404440 37 Au 10.920684 8.623529 4.650035 38 S 11.088011 7.292854 2.610078 39 Au 7.132859 13.488337 8.355569 40 Au 5.547431 9.302883 5.619656 41 S 3.972176 7.839268 4.525685 42 S 6.943529 15.605193 9.500303 43 Au 5.290466 6.459090 9.624003 44 Au 5.615287 6.176149 4.301080 45 Au 9.267412 15.758379 9.777902 46 Au 8.875328 15.709405 4.303747 47 Au 15.363919 7.701522 9.749384 48 Au 15.550262 8.150346 4.303501 49 Au 10.984584 5.239842 3.757452 50 S 10.993590 3.075704 4.693731 51 Au 11.088595 3.358747 7.019985 52 Au 10.563386 5.171417 10.277102 53 S 11.246314 3.118474 9.344979 54 Au 13.646830 13.224629 3.777521 55 S 15.525091 14.321707 4.686717 56 Au 15.241059 14.244804 7.011575 57 Au 13.873649 12.896103 10.268682 58 S 15.321412 14.509170 9.340733 59 Au 5.461098 11.539058 3.707438 60 S 3.563811 12.628912 4.587472 61 Au 3.701632 12.390773 6.913598 62 Au 5.513385 11.863630 10.189865 63 S 3.408041 12.333574 9.236149 64 Au 10.018255 9.980411 7.012849 65 C 3.700833 8.354344 2.779862 66 C 6.863064 3.084091 4.910178 67 C 2.523529 8.297737 8.915913 68 C 7.088612 4.224475 11.185310 69 C 3.063998 14.097560 9.622788 70 C 2.133133 11.556086 4.164411 71 C 8.188333 11.763253 1.807470 72 C 7.324777 9.874930 12.164452 73 C 6.367647 15.333806 11.226753 74 C 12.252993 17.275543 9.228412 75 C 11.721717 16.305765 2.836966 76 C 5.564181 16.173993 4.876959 77 C 12.525884 10.741111 1.877310 78 C 15.260823 16.107586 4.337411 79 C 17.021951 13.934598 9.739398 80 C 11.201530 12.297048 12.174567 81 C 16.430722 10.385503 11.279180 82 C 15.144416 4.349158 9.185566 83 C 14.564533 5.439950 2.789203 84 C 17.601239 10.818653 4.844194 85 C 9.451283 7.476109 1.799814 86 C 12.645640 2.373363 4.301606 87 C 9.913602 1.910437 9.714834 88 C 11.314888 7.803389 12.198171 89 H 3.185515 7.530747 2.270359 90 H 4.645297 8.580473 2.275414 91 H 3.059615 9.242703 2.784792 92 H 6.614809 3.357411 5.942554 93 H 7.747097 2.432093 4.894582 94 H 6.012675 2.575502 4.436673 95 H 1.843367 7.564181 9.365671 96 H 2.770727 8.008801 7.888416 97 H 2.060903 9.292480 8.921813 98 H 7.951257 3.550162 11.202773 99 H 6.225184 3.745421 11.663677 100 H 7.343697 5.150946 11.707691 101 H 2.984671 14.196436 10.712421 102 H 2.104897 14.359036 9.158193 103 H 3.854862 14.748743 9.235655 104 H 2.264087 10.549280 4.575203 105 H 2.051995 11.517041 3.070855 106 H 1.231310 12.016523 4.588368 107 H 7.594141 12.161128 0.975367 108 H 9.119874 11.322406 1.429911 109 H 8.428894 12.562033 2.516547 110 H 8.297288 9.575936 12.574171 111 H 6.990093 9.117185 11.448356 112 H 6.592850 9.982160 12.974836 113 H 6.973722 14.573184 11.726274 114 H 5.321943 15.011925 11.199509 115 H 6.450057 16.291223 11.755006 116 H 11.862503 17.304138 8.205698 117 H 13.344039 17.158056 9.210165 118 H 11.981650 18.192529 9.764838 119 H 11.214222 17.125229 2.313441 120 H 11.511974 15.353270 2.342825 121 H 12.802656 16.480309 2.838669 122 H 4.576732 15.696796 4.910991 123 H 5.498314 17.136772 4.354772 124 H 5.946616 16.319433 5.892641 125 H 13.149309 11.047699 1.027782 126 H 11.686851 10.126451 1.528723 127 H 13.119780 10.166547 2.596020 128 H 15.285698 16.251028 3.250297 129 H 16.085604 16.660137 4.802968 130 H 14.305101 16.446110 4.750255 131 H 17.730332 14.625992 9.265090 132 H 17.189067 12.917827 9.368189 133 H 17.140968 13.974525 10.829583 134 H 10.486058 11.591431 12.613814 135 H 10.693406 12.910868 11.424971 136 H 11.638759 12.933021 12.953899 137 H 16.690630 11.450367 11.283656 138 H 17.203578 9.815141 11.810629 139 H 15.461353 10.250558 11.770076 140 H 15.371888 4.668797 8.163689 141 H 14.478828 3.477655 9.161559 142 H 16.066961 4.103541 9.725518 143 H 14.002550 4.498608 2.788972 144 H 15.529631 5.298863 2.286234 145 H 13.977920 6.212620 2.281129 146 H 17.696238 11.912253 4.815830 147 H 18.453523 10.355600 4.330605 148 H 17.550206 10.473251 5.882574 149 H 9.373238 6.708629 1.020833 150 H 9.421523 8.475623 1.350058 151 H 8.630781 7.372898 2.516611 152 H 12.696783 2.225025 3.214573 153 H 12.728903 1.404561 4.812018 154 H 13.444631 3.042434 4.638561 155 H 9.866880 1.777545 10.802689 156 H 10.190373 0.960758 9.240393 157 H 8.948764 2.253114 9.327170 158 H 12.128219 7.937543 11.477052 159 H 11.626167 7.125318 13.003140 160 H 11.035184 8.780406 12.612452 ---------------------------------------------------------------------- Energy is -20.840696549 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.221 4.544 Dihedral: 7 39 9 40 -5.287 -5.496 Dihedral: 40 9 31 10 5.625 5.258 Dihedral: 10 31 23 28 -5.005 -5.341 Dihedral: 28 23 12 14 5.451 4.829 Dihedral: 14 12 6 13 -4.963 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 322 -18979.0231066 -0.0000789 0.001586 0.038173 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623912Ha -20.4415018Ha 1.47E-02 300.5m 1 Ef -18978.617270Ha -20.4348596Ha 1.14E-02 300.6m 2 Ef -18978.625020Ha -20.4426104Ha 2.51E-03 300.6m 3 Ef -18978.624330Ha -20.4419200Ha 1.25E-03 300.7m 4 Ef -18978.624215Ha -20.4418052Ha 8.48E-04 300.7m 5 Ef -18978.624174Ha -20.4417638Ha 5.71E-04 300.8m 6 Ef -18978.624170Ha -20.4417597Ha 9.15E-05 300.8m 7 Ef -18978.624190Ha -20.4417802Ha 3.84E-05 300.9m 8 Ef -18978.624194Ha -20.4417842Ha 1.83E-05 300.9m 9 Ef -18978.624196Ha -20.4417856Ha 1.05E-05 301.0m 10 Ef -18978.624197Ha -20.4417868Ha 5.17E-06 301.0m 11 Ef -18978.624198Ha -20.4417877Ha 2.32E-06 301.1m 12 Ef -18978.624198Ha -20.4417883Ha 9.55E-07 301.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16999Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11640Ha -3.167eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.660501 21.000726 17.677822 -0.000083 0.000143 -0.000333 df S 14.213098 21.756782 21.498002 0.000398 -0.000491 0.000457 df Au 15.863806 18.733339 8.807429 0.000112 -0.000186 -0.000001 df S 13.634939 19.712504 4.911591 0.000024 -0.000258 0.000440 df Au 18.055163 24.255432 13.278534 0.000343 0.000095 0.000171 df Au 21.863931 26.612779 16.123374 -0.001128 0.000951 -0.000109 df Au 13.693052 25.275650 10.416545 0.000429 0.001958 -0.000505 df Au 14.677555 15.430330 13.213084 0.000271 -0.000344 0.000241 df Au 10.726548 17.595651 15.996106 0.000306 -0.001138 0.000043 df Au 16.072152 11.184992 10.356341 -0.000700 0.000537 0.000175 df Au 23.386295 22.542188 13.310351 -0.000167 0.000398 -0.000368 df Au 27.359348 20.263256 15.857561 -0.000845 0.001317 0.000038 df Au 21.999803 26.880521 10.751992 0.000666 -0.001367 0.000330 df Au 27.080649 20.296020 10.474497 0.000841 -0.000732 -0.000172 df Au 13.548088 20.926574 13.225972 -0.000062 -0.000393 0.000269 df S 7.592002 15.879379 18.841106 0.000092 0.000066 0.000284 df S 30.391759 19.656199 7.399176 0.000206 -0.000150 0.000026 df Au 24.035954 16.963144 13.282916 -0.000081 0.000011 0.000289 df Au 21.857035 19.700530 17.710260 0.000085 0.000325 -0.000284 df S 23.718168 21.394084 21.571683 0.000305 -0.000287 0.000200 df Au 20.359075 21.643723 8.856030 -0.000347 -0.000519 0.000399 df S 22.362886 23.157865 4.993717 0.000411 0.000373 -0.000421 df Au 24.102951 12.432780 16.046579 0.001889 0.000152 -0.000006 df S 21.020728 30.823811 8.651713 -0.000709 -0.000034 0.000525 df S 21.882561 29.957513 19.212315 -0.000084 0.000010 0.000307 df Au 19.845328 13.229507 13.215085 0.000106 -0.000127 -0.000631 df S 26.961799 10.687001 19.129889 -0.000051 -0.000591 -0.000458 df Au 24.304792 12.289825 10.675099 -0.001942 0.000409 0.000026 df S 28.190069 11.154888 8.565509 0.000163 -0.000081 -0.000118 df S 30.987015 18.518137 18.026833 0.000081 -0.000025 0.000656 df Au 15.917470 10.858993 15.734085 0.001120 -0.000218 0.000009 df S 12.546388 8.595546 17.823558 0.000029 0.000489 -0.000119 df S 13.745578 8.625451 7.384304 -0.000285 0.000309 -0.000436 df S 12.571714 28.477366 7.382095 -0.000255 0.000105 0.000312 df Au 18.103097 15.841396 17.673238 -0.000149 -0.000086 -0.000009 df S 18.565127 13.413978 21.547756 0.000428 0.000048 0.000219 df Au 20.632177 16.295937 8.785726 -0.000061 0.000329 0.000172 df S 20.944117 13.776559 4.933492 0.000090 -0.000506 -0.000318 df Au 13.482266 25.488857 15.791793 -0.000696 -0.000927 0.000727 df Au 10.480136 17.578699 10.623579 -0.000212 0.000556 -0.000076 df S 7.509193 14.814623 8.551164 0.000263 0.000546 0.000073 df S 13.117857 29.488087 17.954124 0.000281 -0.000405 -0.000098 df Au 9.994287 12.203152 18.179908 -0.000046 -0.000275 -0.000011 df Au 10.605833 11.665658 8.133384 -0.000078 -0.000034 0.000041 df Au 17.509908 29.787276 18.467704 -0.000255 0.000070 0.000294 df Au 16.770734 29.691704 8.145083 0.000694 -0.000007 -0.000271 df Au 29.036293 14.550490 18.415780 0.000004 -0.000053 -0.000035 df Au 29.394420 15.400836 8.136079 0.000110 -0.000264 -0.000203 df Au 20.756612 9.898332 7.103254 0.000278 -0.000060 -0.000135 df S 20.779638 5.807675 8.871224 0.000255 -0.000186 -0.000033 df Au 20.957061 6.338623 13.268043 0.000256 0.000192 0.000259 df Au 19.965189 9.770183 19.420232 -0.000310 -0.000003 0.000147 df S 21.249128 5.885237 17.662927 -0.000419 -0.000532 -0.000162 df Au 25.791859 24.991390 7.136544 -0.000240 0.000055 -0.000062 df S 29.337115 27.068642 8.854893 -0.000045 0.000024 0.000422 df Au 28.804721 26.918141 13.246848 0.000188 -0.000028 -0.001120 df Au 26.216528 24.376386 19.405782 0.000024 -0.000253 0.000025 df S 28.961183 27.417390 17.650576 0.000204 0.000200 0.000546 df Au 10.319603 21.809529 7.006142 0.000072 0.000183 -0.000036 df S 6.730294 23.862585 8.668154 0.000227 -0.000024 -0.000139 df Au 6.990829 23.417006 13.064981 -0.000487 0.000276 0.000507 df Au 10.416129 22.416774 19.254489 -0.000108 0.000444 -0.000484 df S 6.439456 23.312647 17.452513 0.000380 -0.000518 -0.000596 df Au 18.930717 18.859926 13.253325 0.000109 -0.000215 0.000122 df C 7.006444 15.786020 5.250030 0.000235 -0.000306 -0.000080 df C 12.968913 5.825176 9.302309 -0.000053 -0.000324 0.000332 df C 4.766488 15.677364 16.823407 0.000018 0.000019 -0.000345 df C 13.399102 7.992500 21.142786 0.000032 0.000097 0.000589 df C 5.797922 26.647797 18.184711 -0.000040 0.000208 -0.000012 df C 4.028890 21.831642 7.869254 -0.000039 0.000012 -0.000009 df C 15.481233 22.245870 3.421750 0.000295 0.000189 0.000051 df C 13.835514 18.648350 22.981187 -0.000018 0.000367 -0.000365 df C 12.042724 28.968897 21.220599 -0.000506 -0.000059 0.000296 df C 23.151845 32.648892 17.412750 -0.000028 -0.000235 -0.000251 df C 22.142504 30.801708 5.356541 -0.000387 0.000253 -0.000269 df C 10.514219 30.568102 9.241341 0.000247 -0.000341 -0.000105 df C 23.678504 20.291767 3.550359 -0.000081 0.000006 0.000684 df C 28.835345 30.442175 8.197137 -0.000293 0.000234 -0.000042 df C 32.172482 26.327021 18.405922 0.000257 -0.000185 -0.000131 df C 21.155083 23.252171 22.997769 -0.000569 0.000344 0.000352 df C 31.042303 19.622202 21.320646 0.000101 -0.000637 -0.001403 df C 28.619432 8.220102 17.331162 0.000061 -0.000121 -0.000155 df C 27.514676 10.287901 5.266079 -0.000141 0.000591 -0.000238 df C 33.267768 20.442022 9.179995 -0.000541 -0.000067 -0.000118 df C 17.848563 14.121573 3.410250 -0.000316 0.000092 0.000051 df C 23.904398 4.487531 8.129238 -0.000117 0.000111 0.000033 df C 18.723040 3.609612 18.358513 -0.000066 0.000024 0.000090 df C 21.393328 14.742969 23.045486 -0.000449 -0.000181 -0.000372 df H 6.020438 14.233305 4.291486 -0.000223 -0.000000 0.000169 df H 8.796245 16.197655 4.296931 0.000256 -0.000081 -0.000199 df H 5.807140 17.475642 5.254997 -0.000576 0.000135 0.000259 df H 12.500364 6.351614 11.249390 -0.000041 0.000296 0.000150 df H 14.643573 4.599874 9.276745 0.000379 -0.000359 -0.000404 df H 11.365076 4.856028 8.411827 -0.000095 -0.000266 -0.000047 df H 3.476510 14.291444 17.667699 0.000019 0.000236 0.000185 df H 5.240993 15.132748 14.883486 -0.000367 0.000246 -0.000038 df H 3.891713 17.556433 16.833378 -0.000144 -0.000183 0.000289 df H 15.032931 6.720737 21.175841 -0.000016 0.000347 0.000037 df H 11.767234 7.082961 22.044861 0.000087 -0.000163 -0.000135 df H 13.876813 9.745498 22.129721 -0.000517 -0.000146 0.000032 df H 5.646683 26.832812 20.244145 0.000008 0.000254 -0.000233 df H 3.987362 27.149145 17.306518 0.000013 0.000079 0.000023 df H 7.296920 27.875298 17.455484 -0.000132 0.000010 -0.000058 df H 4.280311 19.926543 8.640106 0.000057 -0.000187 -0.000076 df H 3.873522 21.763405 5.802222 0.000155 -0.000151 -0.000135 df H 2.323974 22.696432 8.675851 -0.000376 -0.000105 0.000262 df H 14.353840 23.002805 1.853994 -0.000489 0.000022 0.000074 df H 17.240037 21.410618 2.705212 0.000619 -0.000133 -0.000174 df H 15.938049 23.750461 4.767066 0.000047 0.000093 -0.000065 df H 15.674651 18.080859 23.752931 0.000246 -0.000256 -0.000120 df H 13.202128 17.218759 21.624947 0.000009 -0.000232 0.000223 df H 12.450324 18.849817 24.512291 -0.000285 0.000418 0.000182 df H 13.195434 27.532002 22.159224 0.000283 0.000270 -0.000653 df H 10.067587 28.352212 21.173934 0.000391 0.000106 0.000197 df H 12.192269 30.780095 22.220246 -0.000182 -0.000030 -0.000176 df H 22.405421 32.699550 15.483205 0.000292 0.000153 0.000125 df H 25.213653 32.424032 17.367222 0.000194 0.000269 0.000185 df H 22.646516 34.384883 18.425942 0.000052 -0.000337 0.000138 df H 21.195176 32.360789 4.370020 -0.000174 0.000115 0.000196 df H 21.723584 29.004122 4.424150 0.000316 0.000245 0.000001 df H 24.190297 31.113811 5.356281 -0.000051 -0.000214 -0.000566 df H 8.650644 29.663609 9.307300 0.000252 0.000064 -0.000277 df H 10.382557 32.389979 8.260221 -0.000351 -0.000276 0.000120 df H 11.241161 30.837257 11.158942 -0.000003 -0.000012 -0.000533 df H 24.855066 20.872269 1.943834 0.000017 0.000214 -0.000233 df H 22.095298 19.124717 2.894291 -0.000255 -0.000303 0.000101 df H 24.804986 19.210130 4.908222 0.000137 0.000170 0.000158 df H 28.886876 30.715531 6.142814 -0.000079 0.000243 0.000238 df H 30.391877 31.488328 9.079388 -0.000143 -0.000395 -0.000137 df H 27.027071 31.083944 8.973008 -0.000012 -0.000167 0.000022 df H 33.513897 27.626803 17.503933 0.000222 -0.000035 -0.000170 df H 32.485436 24.401823 17.712164 -0.000071 -0.000026 -0.000137 df H 32.399715 26.410690 20.465641 -0.000132 0.000123 0.000024 df H 19.798695 21.920139 23.824168 -0.000027 -0.000177 -0.000099 df H 20.199056 24.412705 21.578006 0.000457 -0.000392 -0.000011 df H 21.977546 24.455534 24.471737 0.000072 0.000119 -0.000133 df H 31.526395 21.636692 21.335737 -0.000080 -0.000139 0.000738 df H 32.506234 18.546134 22.322159 0.000003 0.000414 0.000441 df H 29.211420 19.355816 22.244969 0.000263 0.000175 0.000221 df H 29.036001 8.830750 15.399951 -0.000428 -0.000461 0.000492 df H 27.361295 6.573800 17.289579 0.000145 0.000502 0.000048 df H 30.369599 7.755623 18.340394 -0.000213 0.000069 0.000206 df H 26.451716 8.509180 5.266078 -0.000133 -0.000192 0.000124 df H 29.337494 10.022965 4.313561 0.000170 -0.000074 0.000405 df H 26.405996 11.751706 4.313542 0.000057 0.000314 -0.000018 df H 33.446999 22.508545 9.126126 -0.000020 0.000312 -0.000376 df H 34.883805 19.566084 8.217027 0.000255 0.000090 -0.000429 df H 33.157395 19.790668 11.142080 0.000059 0.000074 0.000199 df H 17.697213 12.669885 1.938109 0.000162 -0.000297 0.000164 df H 17.788530 16.011972 2.561158 0.000410 0.000310 0.000154 df H 16.300537 13.924777 4.768901 0.000033 0.000081 -0.000170 df H 24.003356 4.207056 6.074789 0.000047 -0.000133 -0.000737 df H 24.064087 2.657913 9.096694 0.000076 -0.000408 0.000577 df H 25.412648 5.754690 8.765320 -0.000113 0.000408 -0.000058 df H 18.630991 3.356855 20.414028 -0.000161 -0.000293 -0.000291 df H 19.242139 1.813890 17.461372 0.000066 0.000226 -0.000026 df H 16.901865 4.262075 17.624179 0.000419 -0.000090 0.000219 df H 22.929388 14.994290 21.680703 0.000008 0.000167 -0.000315 df H 21.984593 13.459693 24.565281 0.000135 -0.000703 0.000461 df H 20.865281 16.590850 23.828069 -0.000497 0.000705 -0.000193 df binding energy -20.8407807Ha -567.10674eV -13078.049kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.6908309Ha Electrostatic = 2.6074327Ha Exchange-correlation = 7.3356877Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3989924Ha ===================== Total DFT-D energy = -18979.0231908Ha Total Energy Binding E Time Iter Ef -18979.023191Ha -20.8407807Ha 301.3m 14 Df binding energy extrapolated to T=0K -20.8407807 Ha -567.10674 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 323 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.816357 11.113106 9.354701 2 S 7.521248 11.513193 11.376253 3 Au 8.394765 9.913256 4.660691 4 S 7.215299 10.431408 2.599102 5 Au 9.554381 12.835422 7.026698 6 Au 11.569894 14.082876 8.532122 7 Au 7.246051 13.375298 5.512198 8 Au 7.767028 8.165379 6.992063 9 Au 5.676245 9.311217 8.464775 10 Au 8.505017 5.918843 5.480340 11 Au 12.375494 11.928812 7.043534 12 Au 14.477943 10.722853 8.391460 13 Au 11.641795 14.224559 5.689709 14 Au 14.330462 10.740191 5.542865 15 Au 7.169339 11.073866 6.998883 16 S 4.017515 8.403006 9.970284 17 S 16.082626 10.401612 3.915475 18 Au 12.719279 8.976509 7.029016 19 Au 11.566245 10.425071 9.371866 20 S 12.551114 11.321262 11.415243 21 Au 10.773559 11.453365 4.686409 22 S 11.833930 12.254615 2.642561 23 Au 12.754732 6.579144 8.491484 24 S 11.123690 16.311258 4.578289 25 S 11.579753 15.852833 10.166719 26 Au 10.501695 7.000754 6.993122 27 S 14.267570 5.655317 10.123102 28 Au 12.861542 6.503495 5.649019 29 S 14.917542 5.902913 4.532672 30 S 16.397622 9.799376 9.539389 31 Au 8.423162 5.746332 8.326119 32 S 6.639262 4.548567 9.431821 33 S 7.273847 4.564392 3.907605 34 S 6.652665 15.069573 3.906436 35 Au 9.579747 8.382906 9.352275 36 S 9.824242 7.098372 11.402581 37 Au 10.918078 8.623438 4.649206 38 S 11.083149 7.290241 2.610691 39 Au 7.134508 13.488122 8.356657 40 Au 5.545849 9.302247 5.621756 41 S 3.973694 7.839561 4.525081 42 S 6.941671 15.604424 9.500913 43 Au 5.288749 6.457630 9.620393 44 Au 5.612365 6.173200 4.304002 45 Au 9.265844 15.762748 9.772688 46 Au 8.874690 15.712173 4.310192 47 Au 15.365345 7.699788 9.745211 48 Au 15.554857 8.149771 4.305428 49 Au 10.983926 5.237972 3.758880 50 S 10.996111 3.073289 4.694450 51 Au 11.089999 3.354255 7.021146 52 Au 10.565123 5.170158 10.276744 53 S 11.244554 3.114333 9.346818 54 Au 13.648464 13.224874 3.776496 55 S 15.524532 14.324108 4.685807 56 Au 15.242802 14.244467 7.009930 57 Au 13.873189 12.899428 10.269098 58 S 15.325598 14.508658 9.340283 59 Au 5.460899 11.541106 3.707491 60 S 3.561518 12.627536 4.586990 61 Au 3.699388 12.391746 6.913690 62 Au 5.511978 11.862446 10.189037 63 S 3.407613 12.336522 9.235472 64 Au 10.017704 9.980243 7.013358 65 C 3.707651 8.353602 2.778196 66 C 6.862853 3.082550 4.922570 67 C 2.522317 8.296104 8.902564 68 C 7.090500 4.229449 11.188280 69 C 3.068128 14.101407 9.622935 70 C 2.131997 11.552807 4.164230 71 C 8.192316 11.772007 1.810712 72 C 7.321439 9.868282 12.161120 73 C 6.372735 15.329680 11.229458 74 C 12.251429 17.277050 9.214430 75 C 11.717309 16.299562 2.834559 76 C 5.563885 16.175943 4.890307 77 C 12.530125 10.737941 1.878769 78 C 15.259007 16.109305 4.337738 79 C 17.024944 13.931660 9.739994 80 C 11.194788 12.304519 12.169895 81 C 16.426879 10.383622 11.282400 82 C 15.144751 4.349891 9.171256 83 C 14.560139 5.444123 2.786689 84 C 17.604545 10.817452 4.857844 85 C 9.445053 7.472815 1.804627 86 C 12.649663 2.374699 4.301808 87 C 9.907806 1.910124 9.714907 88 C 11.320862 7.801643 12.195146 89 H 3.185878 7.531940 2.270957 90 H 4.654772 8.571430 2.273838 91 H 3.073006 9.247711 2.780825 92 H 6.614908 3.361129 5.952921 93 H 7.749045 2.434149 4.909042 94 H 6.014139 2.569699 4.451347 95 H 1.839690 7.562706 9.349344 96 H 2.773414 8.007905 7.876001 97 H 2.059406 9.290464 8.907840 98 H 7.955084 3.556461 11.205772 99 H 6.226952 3.748142 11.665638 100 H 7.343293 5.157095 11.710544 101 H 2.988096 14.199312 10.712740 102 H 2.110021 14.366709 9.158215 103 H 3.861364 14.750972 9.237045 104 H 2.265043 10.544672 4.572147 105 H 2.049780 11.516698 3.070404 106 H 1.229794 12.010435 4.591063 107 H 7.595725 12.172560 0.981091 108 H 9.123035 11.330011 1.431537 109 H 8.434052 12.568203 2.522623 110 H 8.294668 9.567978 12.569510 111 H 6.986265 9.111775 11.443429 112 H 6.588428 9.974894 12.971346 113 H 6.982723 14.569308 11.726156 114 H 5.327538 15.003345 11.204763 115 H 6.451871 16.288125 11.758448 116 H 11.856438 17.303857 8.193359 117 H 13.342491 17.158059 9.190338 118 H 11.984020 18.195696 9.750589 119 H 11.216004 17.124592 2.312515 120 H 11.495625 15.348320 2.341159 121 H 12.800954 16.464720 2.834422 122 H 4.577724 15.697306 4.925211 123 H 5.494212 17.140039 4.371120 124 H 5.948566 16.318374 5.905058 125 H 13.152735 11.045129 1.028632 126 H 11.692328 10.120365 1.531593 127 H 13.126233 10.165563 2.597319 128 H 15.286276 16.253959 3.250637 129 H 16.082688 16.662906 4.804605 130 H 14.302110 16.448915 4.748311 131 H 17.734791 14.619475 9.262682 132 H 17.190553 12.912889 9.372873 133 H 17.145191 13.975936 10.829951 134 H 10.477018 11.599638 12.607207 135 H 10.688880 12.918647 11.418589 136 H 11.630016 12.941311 12.949886 137 H 16.683050 11.449644 11.290386 138 H 17.201558 9.814191 11.812378 139 H 15.458018 10.242657 11.771531 140 H 15.365190 4.673032 8.149303 141 H 14.478974 3.478705 9.149251 142 H 16.070900 4.104099 9.705318 143 H 13.997645 4.502864 2.786688 144 H 15.524733 5.303925 2.282638 145 H 13.973451 6.218735 2.282628 146 H 17.699389 11.911009 4.829338 147 H 18.459715 10.353926 4.348263 148 H 17.546138 10.472771 5.896135 149 H 9.364962 6.704614 1.025603 150 H 9.413285 8.473171 1.355306 151 H 8.625873 7.368675 2.523594 152 H 12.702029 2.226278 3.214640 153 H 12.734166 1.406507 4.813763 154 H 13.447794 3.045251 4.638408 155 H 9.859096 1.776371 10.802638 156 H 10.182502 0.959869 9.240160 157 H 8.944082 2.255393 9.326314 158 H 12.133709 7.934637 11.472934 159 H 11.633745 7.122563 12.999387 160 H 11.041431 8.779500 12.609271 ---------------------------------------------------------------------- Energy is -20.840780728 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.183 4.544 Dihedral: 7 39 9 40 -5.287 -5.496 Dihedral: 40 9 31 10 5.610 5.258 Dihedral: 10 31 23 28 -4.996 -5.341 Dihedral: 28 23 12 14 5.442 4.829 Dihedral: 14 12 6 13 -4.974 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 323 -18979.0231908 -0.0000842 0.001403 0.016850 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624071Ha -20.4416614Ha 1.46E-02 301.4m 1 Ef -18978.617293Ha -20.4348827Ha 1.14E-02 301.5m 2 Ef -18978.625022Ha -20.4426123Ha 2.51E-03 301.5m 3 Ef -18978.624318Ha -20.4419075Ha 1.22E-03 301.6m 4 Ef -18978.624209Ha -20.4417991Ha 8.32E-04 301.6m 5 Ef -18978.624172Ha -20.4417619Ha 5.72E-04 301.7m 6 Ef -18978.624171Ha -20.4417609Ha 9.14E-05 301.7m 7 Ef -18978.624192Ha -20.4417818Ha 3.84E-05 301.8m 8 Ef -18978.624196Ha -20.4417857Ha 1.82E-05 301.8m 9 Ef -18978.624197Ha -20.4417871Ha 1.05E-05 301.9m 10 Ef -18978.624198Ha -20.4417883Ha 5.38E-06 301.9m 11 Ef -18978.624199Ha -20.4417893Ha 2.35E-06 302.0m 12 Ef -18978.624200Ha -20.4417898Ha 9.74E-07 302.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16996Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11641Ha -3.168eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.662131 21.005317 17.679664 0.000093 0.000180 -0.000309 df S 14.211674 21.754053 21.499935 0.000409 -0.000612 0.000569 df Au 15.857490 18.734089 8.809193 -0.000080 -0.000232 0.000073 df S 13.637211 19.717128 4.910323 0.000084 -0.000280 0.000430 df Au 18.056542 24.255769 13.276604 0.000426 0.000140 0.000206 df Au 21.865297 26.614336 16.119384 -0.001135 0.000993 -0.000165 df Au 13.690031 25.273328 10.418240 0.000379 0.001924 -0.000526 df Au 14.677893 15.430618 13.212597 0.000277 -0.000252 0.000201 df Au 10.728652 17.594480 15.997479 0.000449 -0.001103 -0.000025 df Au 16.068944 11.184874 10.356531 -0.000767 0.000534 0.000174 df Au 23.386918 22.542707 13.306810 -0.000176 0.000526 -0.000416 df Au 27.356004 20.262292 15.858272 -0.000942 0.001272 -0.000055 df Au 22.001447 26.878904 10.749458 0.000690 -0.001513 0.000396 df Au 27.079641 20.289565 10.473705 0.000767 -0.000851 -0.000157 df Au 13.546533 20.925774 13.228041 -0.000121 -0.000397 0.000265 df S 7.588262 15.878569 18.836217 -0.000217 0.000225 0.000162 df S 30.393298 19.656521 7.400416 -0.000269 -0.000095 -0.000148 df Au 24.035486 16.962792 13.281846 0.000115 -0.000015 0.000254 df Au 21.854790 19.707728 17.709690 0.000013 0.000449 -0.000166 df S 23.711829 21.400090 21.571790 0.000004 -0.000259 0.000333 df Au 20.358513 21.642366 8.854498 -0.000216 -0.000365 0.000284 df S 22.361967 23.153448 4.993728 0.000065 0.000221 -0.000405 df Au 24.102369 12.432974 16.046841 0.001982 0.000122 -0.000026 df S 21.027161 30.824752 8.650394 -0.000231 0.000086 0.000369 df S 21.879301 29.958976 19.207036 0.000153 0.000214 0.000264 df Au 19.846340 13.229987 13.213597 0.000190 -0.000107 -0.000636 df S 26.961337 10.689355 19.129694 -0.000018 -0.000375 -0.000581 df Au 24.307195 12.288557 10.678703 -0.001878 0.000409 0.000198 df S 28.189189 11.156354 8.563093 0.000185 0.000300 0.000250 df S 30.984953 18.518005 18.028670 0.000006 -0.000438 0.000315 df Au 15.920961 10.861412 15.734685 0.001148 -0.000186 0.000012 df S 12.552221 8.598197 17.827139 0.000110 0.000551 -0.000023 df S 13.744249 8.624083 7.382808 -0.000136 0.000550 -0.000696 df S 12.572413 28.477997 7.387146 -0.000364 -0.000272 0.000162 df Au 18.104508 15.845031 17.673104 -0.000205 -0.000054 -0.000022 df S 18.570202 13.414424 21.544738 0.000479 -0.000030 0.000069 df Au 20.624801 16.294363 8.784325 -0.000122 0.000221 0.000057 df S 20.939735 13.775743 4.934506 -0.000124 -0.000510 -0.000360 df Au 13.485608 25.485927 15.793457 -0.000607 -0.001065 0.000634 df Au 10.478314 17.576131 10.626292 -0.000230 0.000461 0.000018 df S 7.510728 14.813657 8.549497 0.000458 0.000360 0.000185 df S 13.111514 29.486601 17.954254 0.000067 -0.000354 -0.000250 df Au 9.996846 12.203180 18.177477 0.000078 -0.000455 -0.000139 df Au 10.604050 11.664574 8.131642 -0.000280 0.000121 0.000052 df Au 17.505595 29.789589 18.459568 -0.000268 0.000133 0.000207 df Au 16.772985 29.691034 8.153431 0.000538 -0.000042 -0.000124 df Au 29.033510 14.551683 18.414826 -0.000065 -0.000177 -0.000141 df Au 29.398320 15.399113 8.133499 0.000202 -0.000488 -0.000136 df Au 20.756364 9.898320 7.104588 0.000306 -0.000012 -0.000189 df S 20.779782 5.806736 8.869833 0.000064 -0.000228 0.000013 df Au 20.956249 6.335730 13.267086 0.000220 0.000169 0.000145 df Au 19.968041 9.771656 19.418348 -0.000370 0.000175 0.000227 df S 21.248856 5.884314 17.663645 -0.000195 -0.000432 -0.000020 df Au 25.793580 24.990809 7.134930 0.000077 0.000165 0.000051 df S 29.334803 27.070991 8.853878 -0.000100 0.000087 0.000256 df Au 28.803953 26.918401 13.246599 0.000111 -0.000023 -0.001090 df Au 26.214851 24.380274 19.405773 0.000024 -0.000151 0.000003 df S 28.964661 27.417112 17.650311 0.000259 0.000250 0.000488 df Au 10.319686 21.809653 7.006860 0.000045 0.000215 -0.000008 df S 6.729645 23.860365 8.669604 0.000214 0.000017 -0.000254 df Au 6.991356 23.416073 13.066998 -0.000447 0.000242 0.000528 df Au 10.415119 22.415740 19.256005 -0.000101 0.000423 -0.000470 df S 6.438401 23.315086 17.454702 0.000299 -0.000434 -0.000538 df Au 18.927353 18.859809 13.253913 -0.000098 -0.000321 0.000224 df C 7.013262 15.786031 5.247111 0.000225 -0.000173 -0.000441 df C 12.966397 5.824488 9.306102 -0.000353 -0.000922 0.000757 df C 4.766279 15.673681 16.816351 0.000096 -0.000112 -0.000361 df C 13.403731 7.994647 21.145856 -0.000164 0.000196 0.000629 df C 5.801185 26.650801 18.186084 -0.000075 0.000083 -0.000258 df C 4.027775 21.829704 7.871818 -0.000075 -0.000007 0.000152 df C 15.483285 22.252295 3.421452 0.000413 0.000359 -0.000206 df C 13.833866 18.644015 22.978293 -0.000025 0.000518 -0.000303 df C 12.047489 28.964027 21.224211 0.000023 -0.000050 0.000284 df C 23.148433 32.648384 17.407893 -0.000131 -0.000481 -0.000119 df C 22.142324 30.794516 5.354086 -0.000223 -0.000057 -0.000547 df C 10.515819 30.572459 9.246431 0.000129 0.000162 0.000129 df C 23.681814 20.290795 3.547435 -0.000103 -0.000170 0.000396 df C 28.834655 30.443827 8.197460 -0.000218 -0.000299 0.000245 df C 32.174804 26.325319 18.407325 0.000288 -0.000112 -0.000221 df C 21.149592 23.257397 22.995081 -0.000049 0.000049 0.000150 df C 31.040965 19.623485 21.326260 -0.000081 -0.000378 -0.000321 df C 28.619491 8.225044 17.327664 0.000225 -0.000154 -0.000243 df C 27.508263 10.287750 5.261966 -0.000212 0.000277 -0.000831 df C 33.270524 20.439149 9.187142 0.000149 -0.000109 0.000197 df C 17.844399 14.116720 3.414315 0.000247 -0.000057 0.000260 df C 23.907107 4.490481 8.129142 0.000043 0.000130 -0.000122 df C 18.717408 3.613114 18.358594 -0.000086 0.000110 0.000022 df C 21.399441 14.739815 23.043702 -0.000437 -0.000227 -0.000301 df H 6.030659 14.232977 4.288205 0.000036 0.000253 0.000364 df H 8.803121 16.196859 4.296911 -0.000227 -0.000167 -0.000038 df H 5.815126 17.475277 5.248176 -0.000323 -0.000117 0.000170 df H 12.494179 6.356089 11.249446 0.000098 0.000233 -0.000268 df H 14.643822 4.604675 9.286804 0.000140 -0.000082 -0.000403 df H 11.367379 4.850801 8.414576 0.000158 -0.000123 0.000122 df H 3.475616 14.290165 17.662166 0.000145 0.000391 0.000133 df H 5.241832 15.125186 14.878381 -0.000407 0.000264 0.000149 df H 3.891127 17.552478 16.822450 -0.000146 -0.000229 0.000308 df H 15.029481 6.712535 21.178088 -0.000020 0.000280 0.000045 df H 11.768579 7.095550 22.050750 0.000303 -0.000058 -0.000188 df H 13.893663 9.744533 22.131465 -0.000542 -0.000311 -0.000001 df H 5.648360 26.834743 20.246301 -0.000040 0.000222 0.000035 df H 3.991908 27.155343 17.307280 0.000055 0.000100 0.000047 df H 7.302128 27.877291 17.458035 -0.000075 0.000115 -0.000134 df H 4.278251 19.923196 8.639427 -0.000029 -0.000194 -0.000073 df H 3.870723 21.765485 5.804517 0.000189 -0.000096 -0.000222 df H 2.324176 22.693656 8.681391 -0.000293 -0.000161 0.000247 df H 14.352000 23.009070 1.856534 -0.000655 -0.000023 0.000162 df H 17.241432 21.415609 2.704464 0.000703 -0.000264 -0.000096 df H 15.940873 23.755748 4.768119 0.000064 0.000148 0.000004 df H 15.673871 18.076156 23.749322 0.000519 -0.000266 -0.000156 df H 13.200954 17.216088 21.619268 -0.000080 -0.000326 0.000127 df H 12.445676 18.844400 24.507162 -0.000469 0.000505 0.000155 df H 13.194853 27.519556 22.157858 0.000109 0.000137 -0.000586 df H 10.069403 28.353868 21.181784 0.000205 0.000045 0.000210 df H 12.203452 30.772824 22.228041 -0.000293 0.000106 -0.000088 df H 22.399169 32.701493 15.479396 0.000343 0.000119 0.000073 df H 25.210012 32.420805 17.356534 0.000254 0.000181 0.000077 df H 22.645739 34.383809 18.424297 -0.000090 -0.000257 0.000279 df H 21.197957 32.351925 4.363935 0.000052 -0.000156 0.000230 df H 21.718604 28.997365 4.426309 0.000266 0.000715 0.000207 df H 24.188815 31.105937 5.353998 -0.000544 -0.000112 -0.000383 df H 8.654085 29.665710 9.311412 0.000538 0.000054 -0.000329 df H 10.382889 32.393611 8.265378 -0.000421 -0.000410 0.000238 df H 11.241649 30.840252 11.163845 -0.000140 -0.000071 -0.000734 df H 24.863684 20.875084 1.947722 -0.000064 0.000087 0.000168 df H 22.101635 19.125028 2.885530 0.000081 -0.000111 0.000293 df H 24.804972 19.205729 4.903810 -0.000010 0.000305 -0.000191 df H 28.889145 30.718581 6.142502 -0.000053 0.000328 -0.000025 df H 30.391738 31.489228 9.080432 -0.000101 -0.000308 -0.000120 df H 27.026493 31.092274 8.970597 -0.000198 0.000174 0.000052 df H 33.516825 27.623606 17.506580 0.000020 -0.000322 0.000040 df H 32.490498 24.400589 17.715111 0.000058 0.000187 -0.000016 df H 32.403558 26.409253 20.466503 -0.000007 0.000089 -0.000129 df H 19.790158 21.925783 23.819320 -0.000243 -0.000339 -0.000021 df H 20.193698 24.421917 21.577445 0.000303 -0.000174 -0.000036 df H 21.970271 24.460143 24.470892 0.000068 0.000221 -0.000146 df H 31.529601 21.636741 21.342418 -0.000023 -0.000115 0.000753 df H 32.500744 18.541727 22.325466 -0.000243 0.000517 0.000225 df H 29.209065 19.356419 22.244171 0.000757 0.000083 -0.000190 df H 29.032356 8.841387 15.398083 -0.000454 -0.000346 0.000709 df H 27.363263 6.576976 17.285888 0.000080 0.000416 0.000094 df H 30.371802 7.762508 18.333140 -0.000327 0.000118 0.000107 df H 26.453158 8.504342 5.263865 -0.000180 -0.000208 0.000128 df H 29.330106 10.034241 4.304960 0.000103 0.000049 0.000438 df H 26.390977 11.749133 4.316615 0.000122 0.000302 0.000143 df H 33.448878 22.505350 9.134202 -0.000126 0.000191 -0.000354 df H 34.886756 19.562000 8.226430 0.000193 0.000126 -0.000424 df H 33.152131 19.788085 11.148144 -0.000058 0.000208 0.000032 df H 17.693630 12.665927 1.940188 0.000100 -0.000508 0.000060 df H 17.779092 16.009630 2.568328 0.000392 0.000678 0.000073 df H 16.295796 13.914676 4.772928 -0.000217 0.000016 -0.000027 df H 24.012314 4.214814 6.075162 0.000202 -0.000069 -0.000460 df H 24.064084 2.659686 9.093082 0.000011 -0.000133 0.000499 df H 25.415168 5.754120 8.770231 -0.000200 0.000131 -0.000196 df H 18.621652 3.362715 20.414471 -0.000236 -0.000304 -0.000223 df H 19.235231 1.815291 17.464263 0.000087 0.000136 -0.000063 df H 16.897075 4.266161 17.622052 0.000299 -0.000141 0.000266 df H 22.935526 14.990965 21.679117 0.000018 0.000040 -0.000233 df H 21.992397 13.453754 24.560306 0.000248 -0.000715 0.000357 df H 20.871046 16.586941 23.828270 -0.000618 0.000764 -0.000213 df binding energy -20.8408468Ha -567.10854eV -13078.090kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.7034018Ha Electrostatic = 2.6192121Ha Exchange-correlation = 7.3364776Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3990570Ha ===================== Total DFT-D energy = -18979.0232569Ha Total Energy Binding E Time Iter Ef -18979.023257Ha -20.8408468Ha 302.2m 14 Df binding energy extrapolated to T=0K -20.8408468 Ha -567.10854 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 324 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.817220 11.115535 9.355675 2 S 7.520494 11.511749 11.377276 3 Au 8.391422 9.913653 4.661624 4 S 7.216501 10.433855 2.598431 5 Au 9.555111 12.835600 7.025676 6 Au 11.570617 14.083700 8.530011 7 Au 7.244453 13.374069 5.513095 8 Au 7.767207 8.165531 6.991805 9 Au 5.677358 9.310598 8.465501 10 Au 8.503319 5.918780 5.480440 11 Au 12.375824 11.929087 7.041661 12 Au 14.476174 10.722343 8.391836 13 Au 11.642664 14.223704 5.688368 14 Au 14.329929 10.736775 5.542446 15 Au 7.168517 11.073443 6.999978 16 S 4.015535 8.402577 9.967697 17 S 16.083441 10.401783 3.916131 18 Au 12.719032 8.976323 7.028450 19 Au 11.565057 10.428880 9.371565 20 S 12.547760 11.324440 11.415300 21 Au 10.773261 11.452647 4.685598 22 S 11.833443 12.252277 2.642567 23 Au 12.754424 6.579247 8.491623 24 S 11.127094 16.311756 4.577591 25 S 11.578028 15.853607 10.163926 26 Au 10.502231 7.001008 6.992334 27 S 14.267325 5.656563 10.122998 28 Au 12.862814 6.502824 5.650926 29 S 14.917077 5.903688 4.531394 30 S 16.396531 9.799306 9.540361 31 Au 8.425010 5.747612 8.326437 32 S 6.642349 4.549970 9.433716 33 S 7.273143 4.563668 3.906814 34 S 6.653034 15.069907 3.909109 35 Au 9.580493 8.384830 9.352204 36 S 9.826927 7.098607 11.400985 37 Au 10.914175 8.622606 4.648465 38 S 11.080831 7.289809 2.611228 39 Au 7.136276 13.486572 8.357537 40 Au 5.544885 9.300888 5.623192 41 S 3.974506 7.839050 4.524199 42 S 6.938315 15.603637 9.500982 43 Au 5.290103 6.457645 9.619106 44 Au 5.611422 6.172626 4.303080 45 Au 9.263562 15.763971 9.768383 46 Au 8.875882 15.711819 4.314610 47 Au 15.363872 7.700419 9.744706 48 Au 15.556921 8.148860 4.304062 49 Au 10.983795 5.237966 3.759586 50 S 10.996187 3.072792 4.693714 51 Au 11.089570 3.352724 7.020639 52 Au 10.566632 5.170937 10.275747 53 S 11.244411 3.113845 9.347198 54 Au 13.649375 13.224567 3.775642 55 S 15.523309 14.325352 4.685270 56 Au 15.242396 14.244604 7.009798 57 Au 13.872302 12.901485 10.269093 58 S 15.327438 14.508511 9.340142 59 Au 5.460943 11.541171 3.707870 60 S 3.561175 12.626361 4.587757 61 Au 3.699666 12.391252 6.914758 62 Au 5.511444 11.861899 10.189839 63 S 3.407055 12.337812 9.236631 64 Au 10.015924 9.980181 7.013669 65 C 3.711258 8.353608 2.776651 66 C 6.861522 3.082187 4.924577 67 C 2.522206 8.294155 8.898830 68 C 7.092949 4.230585 11.189905 69 C 3.069855 14.102996 9.623661 70 C 2.131407 11.551782 4.165587 71 C 8.193401 11.775407 1.810554 72 C 7.320567 9.865988 12.159589 73 C 6.375256 15.327103 11.231369 74 C 12.249623 17.276781 9.211860 75 C 11.717213 16.295756 2.833260 76 C 5.564732 16.178248 4.893000 77 C 12.531876 10.737426 1.877222 78 C 15.258642 16.110180 4.337909 79 C 17.026173 13.930759 9.740737 80 C 11.191882 12.307285 12.168473 81 C 16.426171 10.384301 11.285371 82 C 15.144783 4.352506 9.169405 83 C 14.556746 5.444043 2.784513 84 C 17.606003 10.815932 4.861626 85 C 9.442849 7.470246 1.806777 86 C 12.651096 2.376260 4.301756 87 C 9.904826 1.911977 9.714950 88 C 11.324097 7.799974 12.194202 89 H 3.191287 7.531767 2.269220 90 H 4.658411 8.571008 2.273827 91 H 3.077232 9.247519 2.777215 92 H 6.611635 3.363497 5.952951 93 H 7.749177 2.436689 4.914365 94 H 6.015358 2.566934 4.452802 95 H 1.839217 7.562030 9.346416 96 H 2.773858 8.003904 7.873300 97 H 2.059096 9.288371 8.902057 98 H 7.953259 3.552120 11.206962 99 H 6.227664 3.754803 11.668754 100 H 7.352210 5.156585 11.711467 101 H 2.988983 14.200334 10.713881 102 H 2.112427 14.369989 9.158618 103 H 3.864120 14.752027 9.238394 104 H 2.263953 10.542901 4.571788 105 H 2.048298 11.517799 3.071618 106 H 1.229901 12.008966 4.593994 107 H 7.594751 12.175875 0.982435 108 H 9.123773 11.332652 1.431141 109 H 8.435547 12.571001 2.523180 110 H 8.294255 9.565490 12.567600 111 H 6.985644 9.110362 11.440424 112 H 6.585968 9.972027 12.968632 113 H 6.982416 14.562722 11.725433 114 H 5.328498 15.004221 11.208917 115 H 6.457789 16.284277 11.762573 116 H 11.853130 17.304885 8.191344 117 H 13.340564 17.156351 9.184682 118 H 11.983609 18.195128 9.749718 119 H 11.217476 17.119901 2.309295 120 H 11.492990 15.344745 2.342302 121 H 12.800170 16.460553 2.833214 122 H 4.579545 15.698418 4.927387 123 H 5.494388 17.141961 4.373850 124 H 5.948824 16.319958 5.907652 125 H 13.157295 11.046619 1.030690 126 H 11.695682 10.120529 1.526957 127 H 13.126226 10.163234 2.594985 128 H 15.287477 16.255573 3.250472 129 H 16.082615 16.663382 4.805157 130 H 14.301804 16.453323 4.747036 131 H 17.736340 14.617783 9.264083 132 H 17.193231 12.912236 9.374433 133 H 17.147225 13.975175 10.830407 134 H 10.472501 11.602625 12.604641 135 H 10.686045 12.923522 11.418292 136 H 11.626167 12.943750 12.949438 137 H 16.684746 11.449670 11.293921 138 H 17.198653 9.811859 11.814128 139 H 15.456772 10.242976 11.771109 140 H 15.363261 4.678661 8.148315 141 H 14.480015 3.480386 9.147298 142 H 16.072065 4.107742 9.701480 143 H 13.998409 4.500304 2.785518 144 H 15.520824 5.309892 2.278087 145 H 13.965503 6.217374 2.284254 146 H 17.700384 11.909318 4.833612 147 H 18.461276 10.351765 4.353239 148 H 17.543352 10.471403 5.899344 149 H 9.363066 6.702520 1.026703 150 H 9.408290 8.471931 1.359101 151 H 8.623364 7.363329 2.525725 152 H 12.706769 2.230384 3.214837 153 H 12.734165 1.407445 4.811852 154 H 13.449128 3.044949 4.641006 155 H 9.854154 1.779472 10.802873 156 H 10.178846 0.960610 9.241690 157 H 8.941547 2.257555 9.325188 158 H 12.136958 7.932877 11.472095 159 H 11.637875 7.119420 12.996754 160 H 11.044482 8.777431 12.609377 ---------------------------------------------------------------------- Energy is -20.840846843 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.134 4.544 Dihedral: 7 39 9 40 -5.256 -5.496 Dihedral: 40 9 31 10 5.580 5.258 Dihedral: 10 31 23 28 -5.006 -5.341 Dihedral: 28 23 12 14 5.433 4.829 Dihedral: 14 12 6 13 -4.975 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 324 -18979.0232569 -0.0000661 0.001090 0.021221 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624041Ha -20.4416311Ha 1.46E-02 302.3m 1 Ef -18978.617253Ha -20.4348425Ha 1.14E-02 302.4m 2 Ef -18978.624987Ha -20.4425766Ha 2.51E-03 302.4m 3 Ef -18978.624286Ha -20.4418757Ha 1.24E-03 302.5m 4 Ef -18978.624176Ha -20.4417657Ha 8.41E-04 302.5m 5 Ef -18978.624137Ha -20.4417273Ha 5.76E-04 302.6m 6 Ef -18978.624135Ha -20.4417252Ha 9.15E-05 302.6m 7 Ef -18978.624156Ha -20.4417461Ha 3.84E-05 302.7m 8 Ef -18978.624160Ha -20.4417501Ha 1.83E-05 302.7m 9 Ef -18978.624162Ha -20.4417515Ha 1.06E-05 302.8m 10 Ef -18978.624163Ha -20.4417528Ha 4.99E-06 302.8m 11 Ef -18978.624164Ha -20.4417537Ha 2.27E-06 302.9m 12 Ef -18978.624164Ha -20.4417543Ha 9.41E-07 302.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16996Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11646Ha -3.169eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.663830 21.005243 17.682321 0.000221 0.000167 -0.000226 df S 14.208293 21.750198 21.500075 0.000324 -0.000400 0.000422 df Au 15.853989 18.736018 8.810508 -0.000207 -0.000251 0.000168 df S 13.639535 19.723516 4.909090 0.000162 -0.000258 0.000324 df Au 18.056446 24.254368 13.274866 0.000309 0.000116 0.000195 df Au 21.867081 26.615976 16.115630 -0.001094 0.001129 -0.000089 df Au 13.687093 25.269986 10.419918 0.000371 0.001805 -0.000402 df Au 14.677541 15.431955 13.211643 0.000222 -0.000121 0.000124 df Au 10.730014 17.594539 15.999936 0.000467 -0.001117 0.000048 df Au 16.067136 11.184765 10.356672 -0.000866 0.000434 0.000031 df Au 23.387386 22.542285 13.304940 -0.000107 0.000515 -0.000378 df Au 27.353358 20.264267 15.858780 -0.001055 0.001290 -0.000158 df Au 22.000906 26.876866 10.745855 0.000687 -0.001577 0.000360 df Au 27.079235 20.285128 10.472416 0.000766 -0.000975 -0.000208 df Au 13.546123 20.925703 13.229843 -0.000129 -0.000254 0.000187 df S 7.584120 15.876928 18.829521 -0.000260 0.000292 0.000026 df S 30.397514 19.655585 7.405440 -0.000642 -0.000088 -0.000221 df Au 24.036275 16.963279 13.280312 0.000272 0.000025 0.000211 df Au 21.854192 19.711531 17.710325 -0.000022 0.000514 -0.000054 df S 23.705904 21.407423 21.572204 -0.000181 -0.000228 0.000391 df Au 20.359511 21.642400 8.853107 -0.000098 -0.000189 0.000144 df S 22.363808 23.149669 4.994520 -0.000159 0.000092 -0.000281 df Au 24.100023 12.434315 16.047401 0.002020 0.000102 -0.000034 df S 21.031052 30.825707 8.649553 0.000207 0.000220 0.000124 df S 21.877061 29.962821 19.198218 0.000235 0.000257 0.000182 df Au 19.846291 13.231347 13.212898 0.000199 -0.000087 -0.000553 df S 26.963671 10.691258 19.125253 -0.000086 -0.000062 -0.000518 df Au 24.308533 12.287350 10.680667 -0.001759 0.000362 0.000223 df S 28.187940 11.156674 8.562241 0.000120 0.000510 0.000371 df S 30.983634 18.519968 18.028920 0.000018 -0.000730 -0.000099 df Au 15.923564 10.863809 15.735840 0.001209 -0.000163 0.000025 df S 12.555652 8.599876 17.829266 0.000163 0.000502 0.000167 df S 13.742100 8.621525 7.387837 -0.000028 0.000550 -0.000597 df S 12.571899 28.480295 7.394707 -0.000274 -0.000517 -0.000017 df Au 18.106854 15.845632 17.673165 -0.000219 -0.000060 -0.000022 df S 18.574664 13.413161 21.542750 0.000299 -0.000132 -0.000136 df Au 20.620444 16.293036 8.782830 -0.000135 0.000085 -0.000092 df S 20.935607 13.774084 4.936161 -0.000157 -0.000397 -0.000256 df Au 13.489377 25.483781 15.793654 -0.000482 -0.001287 0.000400 df Au 10.478264 17.575345 10.628685 -0.000107 0.000471 0.000162 df S 7.510595 14.812928 8.548772 0.000447 0.000125 0.000065 df S 13.106986 29.486849 17.953945 -0.000112 -0.000163 -0.000244 df Au 9.997184 12.203041 18.174429 0.000110 -0.000479 -0.000171 df Au 10.600749 11.662620 8.133311 -0.000423 0.000246 0.000044 df Au 17.502740 29.793136 18.451555 -0.000224 0.000164 0.000183 df Au 16.772586 29.691777 8.161927 0.000266 -0.000113 -0.000046 df Au 29.033449 14.553049 18.410685 -0.000128 -0.000296 -0.000186 df Au 29.402391 15.397274 8.134774 0.000267 -0.000589 -0.000094 df Au 20.755358 9.896505 7.107082 0.000304 -0.000045 -0.000204 df S 20.781111 5.804232 8.870413 -0.000048 -0.000228 0.000082 df Au 20.957794 6.329043 13.267712 0.000210 0.000086 0.000022 df Au 19.970967 9.770452 19.417224 -0.000352 0.000236 0.000255 df S 21.248366 5.880941 17.665986 -0.000072 -0.000279 0.000126 df Au 25.796491 24.990970 7.133879 0.000247 0.000223 0.000099 df S 29.335347 27.073358 8.852858 -0.000138 0.000205 -0.000073 df Au 28.805453 26.919280 13.248381 0.000066 0.000008 -0.000657 df Au 26.213644 24.385173 19.406752 0.000048 -0.000043 0.000004 df S 28.967955 27.416986 17.649738 0.000301 0.000181 0.000236 df Au 10.319055 21.811122 7.007388 0.000026 0.000229 0.000022 df S 6.726857 23.859856 8.669182 0.000085 0.000015 -0.000229 df Au 6.989308 23.417124 13.065901 -0.000414 0.000224 0.000298 df Au 10.413834 22.412839 19.255715 0.000067 0.000301 -0.000362 df S 6.436547 23.318892 17.455454 0.000109 -0.000050 -0.000318 df Au 18.925884 18.859532 13.254193 -0.000244 -0.000364 0.000261 df C 7.019214 15.786415 5.246438 0.000215 0.000063 -0.000030 df C 12.966665 5.825765 9.316800 -0.000320 -0.000990 0.000850 df C 4.767400 15.670977 16.803683 0.000235 0.000070 -0.000227 df C 13.406062 7.998684 21.147144 -0.000177 0.000293 0.000193 df C 5.804729 26.653418 18.187540 -0.000153 -0.000242 -0.000271 df C 4.026651 21.827916 7.871366 -0.000108 0.000145 0.000134 df C 15.486212 22.260778 3.424939 0.000492 0.000245 -0.000339 df C 13.830603 18.636958 22.975099 0.000009 0.000251 -0.000073 df C 12.053076 28.959548 21.226010 0.000501 -0.000041 -0.000138 df C 23.144744 32.648465 17.394221 -0.000198 -0.000531 0.000078 df C 22.138067 30.788521 5.352458 -0.000402 -0.000045 0.000026 df C 10.517495 30.574584 9.259537 0.000062 0.000301 0.000230 df C 23.686410 20.288999 3.546785 -0.000077 -0.000038 0.000091 df C 28.836234 30.445478 8.197558 -0.000010 -0.000714 0.000265 df C 32.176578 26.323980 18.408998 0.000023 0.000177 -0.000109 df C 21.142751 23.264812 22.989778 0.000402 -0.000372 0.000012 df C 31.039020 19.623647 21.331747 -0.000282 0.000245 0.000602 df C 28.618192 8.229839 17.314040 0.000072 -0.000064 -0.000168 df C 27.503202 10.289363 5.260754 -0.000360 -0.000051 -0.000956 df C 33.272280 20.436710 9.201014 0.000543 0.000066 0.000381 df C 17.838821 14.112142 3.419916 0.000702 -0.000023 0.000283 df C 23.910243 4.491982 8.128905 0.000034 -0.000078 -0.000346 df C 18.712242 3.613016 18.358608 0.000108 0.000033 -0.000033 df C 21.406429 14.736926 23.041361 -0.000155 -0.000128 0.000005 df H 6.031106 14.234984 4.288323 -0.000046 -0.000083 0.000239 df H 8.811046 16.188430 4.295234 -0.000148 -0.000090 -0.000170 df H 5.829715 17.481719 5.243686 -0.000258 -0.000047 0.000110 df H 12.492033 6.360778 11.257577 0.000190 0.000113 -0.000586 df H 14.646070 4.610085 9.303418 -0.000090 0.000129 -0.000357 df H 11.370742 4.846057 8.427489 0.000246 -0.000073 0.000265 df H 3.474659 14.286817 17.646209 0.000059 0.000285 0.000137 df H 5.247146 15.121569 14.866775 -0.000402 0.000213 0.000103 df H 3.891339 17.549255 16.806828 -0.000142 -0.000262 0.000286 df H 15.031009 6.714868 21.180198 0.000101 0.000204 0.000037 df H 11.769869 7.101223 22.053813 0.000076 -0.000170 -0.000049 df H 13.898604 9.748362 22.133132 -0.000469 -0.000177 0.000132 df H 5.651135 26.835154 20.248130 -0.000037 0.000139 0.000119 df H 3.996620 27.161707 17.308134 0.000020 0.000090 0.000010 df H 7.308409 27.878556 17.460927 0.000086 0.000227 -0.000243 df H 4.279575 19.919891 8.635310 -0.000015 -0.000305 -0.000016 df H 3.867057 21.768233 5.804168 0.000198 -0.000044 -0.000200 df H 2.323607 22.688636 8.684748 -0.000194 -0.000210 0.000213 df H 14.353911 23.021515 1.862683 -0.000701 -0.000040 0.000178 df H 17.242879 21.423801 2.705609 0.000611 -0.000238 -0.000016 df H 15.946554 23.761320 4.774444 0.000129 0.000240 0.000071 df H 15.670400 18.068407 23.744933 0.000417 -0.000226 -0.000221 df H 13.197324 17.211794 21.613573 -0.000099 -0.000269 0.000164 df H 12.441869 18.835991 24.503042 -0.000403 0.000500 0.000026 df H 13.201893 27.513654 22.158056 0.000184 -0.000191 -0.000355 df H 10.073999 28.346876 21.187550 -0.000256 -0.000142 0.000213 df H 12.207924 30.768966 22.231822 -0.000311 0.000549 0.000118 df H 22.390247 32.700635 15.467655 0.000383 0.000093 0.000037 df H 25.205845 32.417867 17.335313 0.000274 0.000111 -0.000025 df H 22.646273 34.385105 18.410593 -0.000156 -0.000283 0.000288 df H 21.199794 32.351000 4.361591 -0.000142 0.000113 -0.000025 df H 21.701177 28.992745 4.424694 0.000030 0.000304 -0.000044 df H 24.187313 31.090018 5.350717 -0.000115 0.000001 -0.000195 df H 8.656695 29.666227 9.326137 0.000604 0.000010 -0.000324 df H 10.382509 32.396908 8.280383 -0.000449 -0.000303 0.000216 df H 11.245336 30.840167 11.176594 -0.000176 -0.000064 -0.000679 df H 24.868964 20.874473 1.948730 -0.000110 0.000018 0.000332 df H 22.107779 19.121566 2.885065 0.000182 -0.000103 0.000397 df H 24.809445 19.203638 4.903118 -0.000034 0.000266 -0.000217 df H 28.893238 30.720485 6.142304 -0.000027 0.000328 -0.000144 df H 30.392920 31.491447 9.081722 -0.000008 -0.000185 -0.000068 df H 27.026981 31.097004 8.968746 -0.000494 0.000394 0.000171 df H 33.520313 27.618000 17.504616 0.000041 -0.000343 0.000093 df H 32.491643 24.396301 17.721980 0.000161 -0.000088 -0.000090 df H 32.408547 26.413306 20.467609 0.000137 0.000110 -0.000150 df H 19.780048 21.935156 23.812979 -0.000374 -0.000350 0.000076 df H 20.187662 24.431834 21.572073 0.000083 0.000092 -0.000175 df H 21.959997 24.467926 24.467727 0.000037 0.000300 -0.000069 df H 31.525310 21.636956 21.347888 -0.000038 -0.000205 0.000636 df H 32.500117 18.538596 22.325716 -0.000176 0.000320 0.000156 df H 29.207106 19.350105 22.245591 0.000956 -0.000033 -0.000426 df H 29.024977 8.850440 15.383618 -0.000334 -0.000228 0.000455 df H 27.363417 6.579788 17.273912 -0.000024 0.000193 0.000118 df H 30.375442 7.766679 18.312047 -0.000128 0.000030 0.000161 df H 26.449794 8.505926 5.261747 -0.000093 0.000062 0.000077 df H 29.323457 10.040555 4.299720 0.000039 0.000125 0.000405 df H 26.382922 11.750493 4.319562 0.000204 0.000179 0.000246 df H 33.449997 22.502210 9.148584 -0.000224 -0.000046 -0.000308 df H 34.890874 19.557789 8.246074 0.000195 0.000094 -0.000395 df H 33.145309 19.786710 11.161326 -0.000094 0.000313 -0.000101 df H 17.684416 12.662248 1.944572 -0.000047 -0.000581 -0.000080 df H 17.769100 16.005547 2.574928 0.000345 0.000694 0.000050 df H 16.291371 13.908217 4.780773 -0.000424 -0.000022 0.000118 df H 24.017959 4.216635 6.076166 0.000312 -0.000045 -0.000057 df H 24.067984 2.661866 9.091905 -0.000049 0.000163 0.000338 df H 25.417973 5.755862 8.770132 -0.000156 0.000074 -0.000277 df H 18.613062 3.363065 20.414791 -0.000290 -0.000339 -0.000097 df H 19.229055 1.814022 17.465622 0.000117 0.000065 -0.000072 df H 16.892513 4.268328 17.619945 0.000000 -0.000049 0.000197 df H 22.941314 14.986879 21.676184 -0.000111 -0.000051 -0.000057 df H 22.000498 13.451566 24.556450 0.000219 -0.000396 0.000076 df H 20.878976 16.582876 23.826607 -0.000552 0.000429 -0.000298 df binding energy -20.8409148Ha -567.11039eV -13078.133kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.7387705Ha Electrostatic = 2.6550379Ha Exchange-correlation = 7.3360560Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991605Ha ===================== Total DFT-D energy = -18979.0233248Ha Total Energy Binding E Time Iter Ef -18979.023325Ha -20.8409148Ha 303.1m 14 Df binding energy extrapolated to T=0K -20.8409148 Ha -567.11039 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 325 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.818119 11.115496 9.357081 2 S 7.518705 11.509709 11.377350 3 Au 8.389570 9.914674 4.662320 4 S 7.217731 10.437235 2.597778 5 Au 9.555060 12.834859 7.024757 6 Au 11.571561 14.084568 8.528024 7 Au 7.242898 13.372301 5.513983 8 Au 7.767020 8.166239 6.991301 9 Au 5.678079 9.310629 8.466802 10 Au 8.502362 5.918723 5.480515 11 Au 12.376072 11.928863 7.040671 12 Au 14.474774 10.723388 8.392105 13 Au 11.642378 14.222625 5.686461 14 Au 14.329714 10.734427 5.541764 15 Au 7.168300 11.073405 7.000931 16 S 4.013344 8.401709 9.964154 17 S 16.085672 10.401288 3.918790 18 Au 12.719449 8.976580 7.027638 19 Au 11.564740 10.430893 9.371900 20 S 12.544624 11.328320 11.415519 21 Au 10.773789 11.452665 4.684862 22 S 11.834417 12.250277 2.642986 23 Au 12.753183 6.579956 8.491919 24 S 11.129154 16.312261 4.577147 25 S 11.576842 15.855642 10.159259 26 Au 10.502205 7.001727 6.991965 27 S 14.268560 5.657570 10.120648 28 Au 12.863522 6.502186 5.651966 29 S 14.916416 5.903858 4.530943 30 S 16.395833 9.800345 9.540494 31 Au 8.426387 5.748880 8.327048 32 S 6.644165 4.550858 9.434841 33 S 7.272006 4.562315 3.909475 34 S 6.652763 15.071123 3.913110 35 Au 9.581735 8.385147 9.352236 36 S 9.829289 7.097939 11.399932 37 Au 10.911869 8.621903 4.647673 38 S 11.078646 7.288931 2.612104 39 Au 7.138271 13.485436 8.357642 40 Au 5.544858 9.300472 5.624458 41 S 3.974436 7.838664 4.523815 42 S 6.935918 15.603769 9.500819 43 Au 5.290282 6.457571 9.617493 44 Au 5.609675 6.171593 4.303963 45 Au 9.262051 15.765849 9.764142 46 Au 8.875670 15.712211 4.319106 47 Au 15.363840 7.701142 9.742515 48 Au 15.559075 8.147887 4.304737 49 Au 10.983262 5.237005 3.760906 50 S 10.996890 3.071467 4.694021 51 Au 11.090387 3.349185 7.020971 52 Au 10.568180 5.170301 10.275152 53 S 11.244151 3.112060 9.348437 54 Au 13.650915 13.224652 3.775086 55 S 15.523597 14.326604 4.684730 56 Au 15.243189 14.245069 7.010741 57 Au 13.871663 12.904078 10.269611 58 S 15.329182 14.508444 9.339839 59 Au 5.460609 11.541949 3.708150 60 S 3.559700 12.626092 4.587534 61 Au 3.698583 12.391808 6.914177 62 Au 5.510764 11.860364 10.189686 63 S 3.406074 12.339826 9.237029 64 Au 10.015147 9.980035 7.013817 65 C 3.714408 8.353811 2.776295 66 C 6.861663 3.082862 4.930238 67 C 2.522799 8.292724 8.892126 68 C 7.094183 4.232721 11.190587 69 C 3.071730 14.104381 9.624432 70 C 2.130812 11.550836 4.165348 71 C 8.194951 11.779897 1.812400 72 C 7.318840 9.862253 12.157899 73 C 6.378213 15.324733 11.232321 74 C 12.247671 17.276824 9.204625 75 C 11.714960 16.292584 2.832399 76 C 5.565618 16.179373 4.899936 77 C 12.534309 10.736476 1.876878 78 C 15.259478 16.111053 4.337961 79 C 17.027112 13.930050 9.741622 80 C 11.188262 12.311208 12.165667 81 C 16.425142 10.384387 11.288274 82 C 15.144095 4.355043 9.162195 83 C 14.554068 5.444897 2.783871 84 C 17.606932 10.814641 4.868967 85 C 9.439898 7.467824 1.809742 86 C 12.652755 2.377054 4.301631 87 C 9.902092 1.911926 9.714957 88 C 11.327795 7.798445 12.192963 89 H 3.191524 7.532829 2.269283 90 H 4.662605 8.566548 2.272940 91 H 3.084952 9.250927 2.774839 92 H 6.610499 3.365979 5.957253 93 H 7.750367 2.439552 4.923157 94 H 6.017138 2.564423 4.459635 95 H 1.838710 7.560258 9.337972 96 H 2.776670 8.001990 7.867159 97 H 2.059208 9.286666 8.893790 98 H 7.954067 3.553355 11.208078 99 H 6.228347 3.757806 11.670375 100 H 7.354824 5.158611 11.712349 101 H 2.990452 14.200552 10.714849 102 H 2.114920 14.373356 9.159070 103 H 3.867444 14.752696 9.239925 104 H 2.264654 10.541152 4.569609 105 H 2.046358 11.519253 3.071433 106 H 1.229600 12.006309 4.595771 107 H 7.595763 12.182461 0.985689 108 H 9.124538 11.336987 1.431747 109 H 8.438553 12.573949 2.526527 110 H 8.292419 9.561389 12.565277 111 H 6.983723 9.108089 11.437410 112 H 6.583954 9.967577 12.966451 113 H 6.986141 14.559599 11.725538 114 H 5.330931 15.000521 11.211969 115 H 6.460155 16.282236 11.764574 116 H 11.848408 17.304431 8.185130 117 H 13.338359 17.154797 9.173452 118 H 11.983891 18.195814 9.742466 119 H 11.218448 17.119412 2.308055 120 H 11.483768 15.342300 2.341447 121 H 12.799375 16.452129 2.831477 122 H 4.580925 15.698691 4.935179 123 H 5.494187 17.143705 4.381790 124 H 5.950776 16.319913 5.914399 125 H 13.160089 11.046296 1.031223 126 H 11.698933 10.118697 1.526711 127 H 13.128593 10.162128 2.594618 128 H 15.289643 16.256581 3.250367 129 H 16.083241 16.664556 4.805840 130 H 14.302062 16.455826 4.746056 131 H 17.738186 14.614816 9.263044 132 H 17.193837 12.909966 9.378068 133 H 17.149864 13.977320 10.830992 134 H 10.467151 11.607585 12.601286 135 H 10.682850 12.928770 11.415450 136 H 11.620730 12.947869 12.947764 137 H 16.682476 11.449784 11.296816 138 H 17.198321 9.810203 11.814260 139 H 15.455735 10.239635 11.771860 140 H 15.359356 4.683451 8.140660 141 H 14.480097 3.481874 9.140961 142 H 16.073992 4.109949 9.690318 143 H 13.996628 4.501142 2.784397 144 H 15.517305 5.313233 2.275314 145 H 13.961241 6.218093 2.285814 146 H 17.700976 11.907657 4.841222 147 H 18.463455 10.349536 4.363634 148 H 17.539742 10.470676 5.906320 149 H 9.358190 6.700573 1.029023 150 H 9.403003 8.469771 1.362593 151 H 8.621022 7.359912 2.529876 152 H 12.709757 2.231347 3.215368 153 H 12.736229 1.408599 4.811229 154 H 13.450612 3.045871 4.640954 155 H 9.849608 1.779657 10.803042 156 H 10.175578 0.959939 9.242409 157 H 8.939133 2.258702 9.324073 158 H 12.140021 7.930715 11.470543 159 H 11.642162 7.118262 12.994714 160 H 11.048678 8.775280 12.608498 ---------------------------------------------------------------------- Energy is -20.840914753 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.103 4.544 Dihedral: 7 39 9 40 -5.205 -5.496 Dihedral: 40 9 31 10 5.543 5.258 Dihedral: 10 31 23 28 -5.023 -5.341 Dihedral: 28 23 12 14 5.431 4.829 Dihedral: 14 12 6 13 -4.957 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 325 -18979.0233248 -0.0000679 0.000990 0.016975 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624070Ha -20.4416603Ha 1.46E-02 303.2m 1 Ef -18978.617258Ha -20.4348484Ha 1.14E-02 303.3m 2 Ef -18978.624990Ha -20.4425803Ha 2.51E-03 303.3m 3 Ef -18978.624288Ha -20.4418783Ha 1.23E-03 303.4m 4 Ef -18978.624179Ha -20.4417690Ha 8.32E-04 303.4m 5 Ef -18978.624142Ha -20.4417322Ha 5.74E-04 303.5m 6 Ef -18978.624141Ha -20.4417311Ha 9.16E-05 303.5m 7 Ef -18978.624162Ha -20.4417519Ha 3.85E-05 303.6m 8 Ef -18978.624166Ha -20.4417559Ha 1.83E-05 303.6m 9 Ef -18978.624167Ha -20.4417573Ha 1.06E-05 303.7m 10 Ef -18978.624169Ha -20.4417585Ha 5.37E-06 303.7m 11 Ef -18978.624170Ha -20.4417595Ha 2.36E-06 303.8m 12 Ef -18978.624170Ha -20.4417600Ha 9.80E-07 303.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16997Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11651Ha -3.170eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.665560 21.006211 17.685995 0.000343 0.000160 -0.000074 df S 14.204946 21.747976 21.500744 0.000187 -0.000028 0.000119 df Au 15.850832 18.737490 8.810583 -0.000263 -0.000289 0.000277 df S 13.640837 19.729211 4.906345 0.000270 -0.000120 0.000116 df Au 18.056058 24.254050 13.272503 0.000069 0.000070 0.000156 df Au 21.870922 26.617053 16.111850 -0.001008 0.001274 0.000050 df Au 13.684319 25.265375 10.421962 0.000423 0.001503 -0.000134 df Au 14.676948 15.433015 13.208886 0.000138 0.000009 -0.000033 df Au 10.731331 17.595443 16.001859 0.000463 -0.001124 0.000180 df Au 16.065956 11.184416 10.356368 -0.000950 0.000358 -0.000138 df Au 23.388319 22.540443 13.303607 0.000038 0.000373 -0.000265 df Au 27.350192 20.264922 15.860934 -0.001169 0.001321 -0.000201 df Au 22.002220 26.875604 10.741596 0.000725 -0.001497 0.000202 df Au 27.078952 20.279608 10.471484 0.000750 -0.001098 -0.000276 df Au 13.546396 20.925720 13.230880 -0.000111 0.000022 0.000079 df S 7.580611 15.876250 18.822985 -0.000219 0.000258 -0.000129 df S 30.401764 19.656695 7.409660 -0.000773 -0.000040 -0.000197 df Au 24.035453 16.963514 13.278412 0.000365 0.000091 0.000177 df Au 21.853280 19.714671 17.711127 -0.000057 0.000546 0.000047 df S 23.699845 21.414732 21.571962 -0.000289 -0.000206 0.000356 df Au 20.359928 21.642195 8.851256 0.000011 -0.000013 -0.000064 df S 22.365280 23.145105 4.996011 -0.000319 -0.000000 -0.000007 df Au 24.097036 12.435919 16.048003 0.001979 0.000117 -0.000053 df S 21.035221 30.825941 8.647190 0.000646 0.000295 -0.000055 df S 21.874628 29.965042 19.190718 0.000223 0.000196 0.000147 df Au 19.845719 13.233145 13.213194 0.000157 -0.000038 -0.000402 df S 26.963973 10.692996 19.123783 -0.000145 0.000201 -0.000336 df Au 24.310602 12.285533 10.680953 -0.001556 0.000250 0.000100 df S 28.186744 11.156494 8.558835 -0.000021 0.000477 0.000356 df S 30.982320 18.521868 18.030400 0.000064 -0.000909 -0.000496 df Au 15.926210 10.865721 15.737682 0.001313 -0.000170 0.000083 df S 12.558901 8.600980 17.832553 0.000220 0.000336 0.000260 df S 13.741485 8.617678 7.391981 -0.000005 0.000297 -0.000348 df S 12.571560 28.482627 7.401527 -0.000149 -0.000564 -0.000233 df Au 18.108979 15.847002 17.673822 -0.000195 -0.000065 0.000016 df S 18.578915 13.412965 21.541329 0.000012 -0.000183 -0.000332 df Au 20.614885 16.290726 8.781528 -0.000175 -0.000077 -0.000256 df S 20.931747 13.773775 4.937340 -0.000071 -0.000228 -0.000076 df Au 13.492089 25.480658 15.794037 -0.000364 -0.001570 0.000125 df Au 10.478850 17.573876 10.629267 0.000051 0.000509 0.000254 df S 7.509816 14.810930 8.546511 0.000297 -0.000096 0.000034 df S 13.102031 29.486490 17.955013 -0.000331 0.000094 -0.000299 df Au 9.997966 12.204699 18.172476 0.000036 -0.000305 -0.000175 df Au 10.599337 11.660089 8.132950 -0.000469 0.000294 0.000013 df Au 17.500383 29.795249 18.443972 -0.000070 0.000201 0.000154 df Au 16.772125 29.691227 8.169383 -0.000084 -0.000228 0.000033 df Au 29.031559 14.554648 18.408992 -0.000194 -0.000409 -0.000214 df Au 29.405339 15.397292 8.134182 0.000335 -0.000531 -0.000067 df Au 20.754381 9.895732 7.109495 0.000280 -0.000112 -0.000155 df S 20.782479 5.802672 8.869766 -0.000178 -0.000159 0.000061 df Au 20.958379 6.323290 13.267722 0.000193 0.000009 -0.000078 df Au 19.974385 9.770015 19.415414 -0.000277 0.000184 0.000207 df S 21.247645 5.878777 17.667894 0.000153 0.000031 0.000301 df Au 25.798156 24.990253 7.132153 0.000247 0.000193 0.000061 df S 29.334913 27.075700 8.851656 -0.000091 0.000125 -0.000432 df Au 28.805660 26.919969 13.251350 0.000001 0.000030 0.000003 df Au 26.212297 24.389968 19.407914 0.000066 0.000050 0.000019 df S 28.970929 27.416532 17.649238 0.000221 0.000131 -0.000149 df Au 10.318582 21.811672 7.008191 0.000041 0.000199 0.000054 df S 6.724587 23.858850 8.670073 -0.000059 0.000082 -0.000136 df Au 6.989343 23.416831 13.065595 -0.000326 0.000190 -0.000089 df Au 10.412741 22.409828 19.257507 0.000343 0.000125 -0.000186 df S 6.434530 23.322715 17.458325 -0.000137 0.000256 0.000000 df Au 18.924108 18.860518 13.254542 -0.000333 -0.000357 0.000286 df C 7.025711 15.786324 5.243835 0.000028 0.000252 0.000100 df C 12.966986 5.827163 9.323877 -0.000130 -0.000645 0.000425 df C 4.767471 15.668432 16.793054 0.000229 0.000122 0.000072 df C 13.409110 8.002608 21.149972 -0.000180 0.000203 -0.000178 df C 5.808901 26.657394 18.188988 -0.000041 -0.000300 -0.000233 df C 4.025878 21.825177 7.872712 -0.000127 0.000016 0.000101 df C 15.487309 22.267962 3.427619 0.000469 0.000109 -0.000354 df C 13.827836 18.630268 22.971983 0.000033 -0.000169 0.000282 df C 12.058549 28.954500 21.229788 0.000702 0.000093 -0.000276 df C 23.142290 32.649071 17.384201 -0.000043 -0.000352 0.000282 df C 22.135641 30.782439 5.349364 -0.000303 0.000041 0.000319 df C 10.518043 30.577032 9.269404 0.000002 0.000324 0.000081 df C 23.690775 20.287112 3.545212 -0.000066 0.000082 -0.000261 df C 28.836471 30.448913 8.197674 -0.000062 -0.000682 0.000230 df C 32.178712 26.321530 18.410319 -0.000110 0.000152 -0.000011 df C 21.135948 23.272542 22.985415 0.000578 -0.000605 -0.000116 df C 31.036857 19.623435 21.338029 -0.000125 0.000583 0.001331 df C 28.616739 8.234507 17.304902 -0.000022 0.000033 0.000075 df C 27.498031 10.291432 5.258467 -0.000314 -0.000336 -0.000683 df C 33.273578 20.435263 9.212053 0.000828 0.000139 0.000286 df C 17.832670 14.106988 3.424003 0.000709 -0.000034 0.000115 df C 23.914035 4.494523 8.129383 0.000132 -0.000187 -0.000416 df C 18.705449 3.614363 18.358393 0.000113 -0.000022 -0.000059 df C 21.414141 14.734413 23.039225 0.000188 0.000059 0.000366 df H 6.038097 14.235995 4.284237 0.000114 -0.000040 0.000292 df H 8.818590 16.184786 4.293648 -0.000325 -0.000064 -0.000243 df H 5.841230 17.484068 5.236420 0.000004 -0.000230 -0.000002 df H 12.487392 6.363187 11.263396 0.000173 0.000026 -0.000539 df H 14.647687 4.613640 9.318457 -0.000196 0.000188 -0.000285 df H 11.374441 4.841007 8.435677 0.000228 -0.000102 0.000379 df H 3.473766 14.284486 17.634277 0.000092 0.000261 0.000078 df H 5.250552 15.115641 14.857458 -0.000372 0.000125 -0.000009 df H 3.890495 17.546607 16.791153 -0.000209 -0.000172 0.000215 df H 15.029052 6.712648 21.184919 0.000084 0.000216 0.000100 df H 11.770566 7.112774 22.060382 0.000037 -0.000174 0.000033 df H 13.909870 9.751290 22.134834 -0.000393 -0.000086 0.000292 df H 5.654836 26.838197 20.249537 -0.000033 0.000043 0.000105 df H 4.001669 27.168045 17.308770 -0.000020 0.000060 -0.000040 df H 7.314528 27.880131 17.462507 0.000057 0.000207 -0.000272 df H 4.280091 19.916895 8.634418 -0.000059 -0.000170 -0.000049 df H 3.863481 21.768480 5.806031 0.000171 0.000001 -0.000060 df H 2.323796 22.684314 8.688574 -0.000039 -0.000257 0.000139 df H 14.355706 23.032064 1.867179 -0.000580 -0.000128 0.000297 df H 17.242587 21.431874 2.705854 0.000389 -0.000112 0.000060 df H 15.950121 23.766115 4.778701 0.000171 0.000217 -0.000005 df H 15.666664 18.061324 23.741411 0.000145 -0.000146 -0.000279 df H 13.194889 17.209196 21.606599 -0.000114 -0.000138 0.000220 df H 12.438765 18.826137 24.498790 -0.000183 0.000422 -0.000179 df H 13.205246 27.504620 22.159293 0.000107 -0.000328 -0.000148 df H 10.078098 28.344515 21.196463 -0.000339 -0.000214 0.000261 df H 12.218315 30.761817 22.238488 -0.000320 0.000524 0.000125 df H 22.382414 32.701294 15.459713 0.000393 0.000059 0.000022 df H 25.202378 32.414957 17.318337 0.000152 0.000049 -0.000124 df H 22.647442 34.385628 18.401578 -0.000204 -0.000416 0.000221 df H 21.199962 32.344873 4.355423 -0.000169 0.000074 -0.000176 df H 21.690814 28.986809 4.423796 -0.000167 0.000196 -0.000156 df H 24.185532 31.079614 5.346010 -0.000108 0.000081 -0.000051 df H 8.657105 29.668052 9.337972 0.000475 -0.000082 -0.000269 df H 10.383067 32.399735 8.290123 -0.000409 -0.000168 0.000151 df H 11.246897 30.843108 11.186943 -0.000137 0.000013 -0.000388 df H 24.876122 20.874426 1.950709 -0.000174 -0.000080 0.000494 df H 22.113898 19.119867 2.880129 0.000325 -0.000069 0.000473 df H 24.811192 19.199363 4.901994 -0.000050 0.000228 -0.000212 df H 28.894856 30.723962 6.142485 -0.000011 0.000308 -0.000141 df H 30.393352 31.494414 9.082692 0.000037 -0.000103 -0.000033 df H 27.027353 31.102140 8.968168 -0.000497 0.000490 0.000181 df H 33.523576 27.613597 17.504692 0.000065 -0.000343 0.000138 df H 32.493445 24.393007 17.725369 0.000221 -0.000087 -0.000071 df H 32.413508 26.412865 20.468446 0.000292 0.000108 -0.000200 df H 19.770719 21.945022 23.807631 -0.000372 -0.000224 0.000125 df H 20.181992 24.441948 21.568350 -0.000035 0.000198 -0.000183 df H 21.951059 24.474071 24.465857 -0.000024 0.000257 -0.000041 df H 31.524830 21.636211 21.354424 -0.000048 -0.000180 0.000534 df H 32.495897 18.533121 22.328860 -0.000185 0.000219 0.000054 df H 29.202754 19.348503 22.247315 0.000858 -0.000129 -0.000494 df H 29.020207 8.858205 15.373482 -0.000149 -0.000128 0.000084 df H 27.364395 6.581583 17.265185 -0.000114 -0.000091 0.000124 df H 30.377590 7.771319 18.297099 -0.000053 -0.000026 0.000128 df H 26.449748 8.505737 5.256908 -0.000024 0.000319 -0.000039 df H 29.315720 10.050650 4.290704 -0.000086 0.000177 0.000326 df H 26.370941 11.749614 4.320724 0.000201 0.000108 0.000213 df H 33.452701 22.500111 9.161454 -0.000254 -0.000236 -0.000260 df H 34.893180 19.554961 8.261918 -0.000017 0.000168 -0.000226 df H 33.140885 19.784885 11.171543 -0.000075 0.000365 -0.000200 df H 17.676758 12.659572 1.947121 -0.000154 -0.000384 -0.000010 df H 17.757402 16.000502 2.581356 0.000313 0.000441 0.000120 df H 16.288008 13.899174 4.787044 -0.000345 -0.000028 0.000073 df H 24.025785 4.220487 6.077650 0.000414 -0.000080 0.000300 df H 24.071895 2.663899 9.089120 -0.000078 0.000460 0.000101 df H 25.420677 5.757735 8.773027 -0.000215 -0.000069 -0.000366 df H 18.603112 3.365048 20.414865 -0.000308 -0.000406 0.000016 df H 19.221050 1.813566 17.467595 0.000134 -0.000062 -0.000068 df H 16.886940 4.271992 17.616672 -0.000248 0.000009 0.000115 df H 22.947419 14.984078 21.673511 -0.000284 -0.000127 0.000187 df H 22.009561 13.449747 24.552143 0.000145 0.000065 -0.000268 df H 20.888767 16.578034 23.826988 -0.000384 -0.000120 -0.000411 df binding energy -20.8409881Ha -567.11238eV -13078.179kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.7585871Ha Electrostatic = 2.6748016Ha Exchange-correlation = 7.3361032Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3992281Ha ===================== Total DFT-D energy = -18979.0233981Ha Total Energy Binding E Time Iter Ef -18979.023398Ha -20.8409881Ha 304.0m 14 Df binding energy extrapolated to T=0K -20.8409881 Ha -567.11238 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 326 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.819035 11.116008 9.359026 2 S 7.516934 11.508533 11.377704 3 Au 8.387899 9.915453 4.662360 4 S 7.218420 10.440249 2.596326 5 Au 9.554854 12.834690 7.023506 6 Au 11.573593 14.085138 8.526024 7 Au 7.241430 13.369860 5.515065 8 Au 7.766706 8.166800 6.989841 9 Au 5.678776 9.311107 8.467819 10 Au 8.501738 5.918538 5.480354 11 Au 12.376566 11.927889 7.039966 12 Au 14.473098 10.723735 8.393245 13 Au 11.643074 14.221957 5.684208 14 Au 14.329564 10.731507 5.541271 15 Au 7.168444 11.073414 7.001480 16 S 4.011486 8.401350 9.960694 17 S 16.087921 10.401875 3.921023 18 Au 12.719014 8.976705 7.026633 19 Au 11.564258 10.432555 9.372325 20 S 12.541418 11.332188 11.415391 21 Au 10.774010 11.452556 4.683883 22 S 11.835196 12.247862 2.643775 23 Au 12.751603 6.580805 8.492238 24 S 11.131359 16.312385 4.575896 25 S 11.575555 15.856817 10.155291 26 Au 10.501902 7.002679 6.992121 27 S 14.268720 5.658490 10.119870 28 Au 12.864617 6.501224 5.652117 29 S 14.915783 5.903763 4.529141 30 S 16.395138 9.801351 9.541277 31 Au 8.427788 5.749892 8.328023 32 S 6.645884 4.551443 9.436581 33 S 7.271681 4.560279 3.911668 34 S 6.652583 15.072357 3.916720 35 Au 9.582859 8.385872 9.352584 36 S 9.831538 7.097835 11.399180 37 Au 10.908927 8.620681 4.646984 38 S 11.076604 7.288768 2.612728 39 Au 7.139706 13.483784 8.357844 40 Au 5.545169 9.299694 5.624766 41 S 3.974024 7.837606 4.522619 42 S 6.933296 15.603579 9.501383 43 Au 5.290696 6.458449 9.616460 44 Au 5.608927 6.170253 4.303772 45 Au 9.260804 15.766967 9.760130 46 Au 8.875427 15.711921 4.323051 47 Au 15.362839 7.701988 9.741619 48 Au 15.560635 8.147896 4.304424 49 Au 10.982746 5.236596 3.762183 50 S 10.997614 3.070642 4.693678 51 Au 11.090697 3.346141 7.020976 52 Au 10.569989 5.170069 10.274195 53 S 11.243769 3.110915 9.349447 54 Au 13.651796 13.224273 3.774173 55 S 15.523367 14.327844 4.684095 56 Au 15.243299 14.245434 7.012312 57 Au 13.870950 12.906615 10.270226 58 S 15.330756 14.508204 9.339575 59 Au 5.460358 11.542240 3.708575 60 S 3.558498 12.625559 4.588005 61 Au 3.698601 12.391653 6.914015 62 Au 5.510185 11.858770 10.190634 63 S 3.405007 12.341849 9.238548 64 Au 10.014207 9.980557 7.014002 65 C 3.717846 8.353763 2.774918 66 C 6.861833 3.083602 4.933983 67 C 2.522837 8.291377 8.886502 68 C 7.095796 4.234798 11.192083 69 C 3.073938 14.106485 9.625198 70 C 2.130403 11.549386 4.166060 71 C 8.195531 11.783698 1.813818 72 C 7.317376 9.858713 12.156250 73 C 6.381110 15.322062 11.234320 74 C 12.246373 17.277144 9.199323 75 C 11.713677 16.289365 2.830762 76 C 5.565909 16.180669 4.905157 77 C 12.536618 10.735477 1.876046 78 C 15.259603 16.112871 4.338022 79 C 17.028241 13.928754 9.742321 80 C 11.184662 12.315299 12.163358 81 C 16.423997 10.384275 11.291599 82 C 15.143326 4.357513 9.157360 83 C 14.551331 5.445991 2.782661 84 C 17.607619 10.813875 4.874809 85 C 9.436642 7.465097 1.811904 86 C 12.654762 2.378399 4.301884 87 C 9.898497 1.912639 9.714843 88 C 11.331875 7.797116 12.191833 89 H 3.195223 7.533364 2.267120 90 H 4.666597 8.564620 2.272101 91 H 3.091046 9.252170 2.770994 92 H 6.608043 3.367254 5.960332 93 H 7.751222 2.441433 4.931115 94 H 6.019095 2.561751 4.463968 95 H 1.838238 7.559024 9.331658 96 H 2.778472 7.998853 7.862228 97 H 2.058761 9.285265 8.885496 98 H 7.953032 3.552180 11.210576 99 H 6.228715 3.763918 11.673851 100 H 7.360786 5.160161 11.713250 101 H 2.992410 14.202162 10.715594 102 H 2.117592 14.376710 9.159407 103 H 3.870682 14.753530 9.240761 104 H 2.264927 10.539567 4.569137 105 H 2.044466 11.519384 3.072419 106 H 1.229700 12.004022 4.597795 107 H 7.596713 12.188044 0.988069 108 H 9.124384 11.341259 1.431876 109 H 8.440441 12.576487 2.528780 110 H 8.290441 9.557641 12.563414 111 H 6.982434 9.106714 11.433720 112 H 6.582311 9.962362 12.964201 113 H 6.987915 14.554818 11.726193 114 H 5.333100 14.999271 11.216685 115 H 6.465654 16.278453 11.768101 116 H 11.844264 17.304780 8.180928 117 H 13.336524 17.153256 9.164469 118 H 11.984510 18.196091 9.737696 119 H 11.218537 17.116170 2.304791 120 H 11.478285 15.339159 2.340972 121 H 12.798432 16.446623 2.828987 122 H 4.581143 15.699657 4.941442 123 H 5.494483 17.145202 4.386944 124 H 5.951602 16.321470 5.919875 125 H 13.163877 11.046271 1.032271 126 H 11.702171 10.117798 1.524099 127 H 13.129517 10.159865 2.594024 128 H 15.290499 16.258420 3.250463 129 H 16.083469 16.666126 4.806353 130 H 14.302259 16.458544 4.745750 131 H 17.739912 14.612486 9.263084 132 H 17.194791 12.908223 9.379861 133 H 17.152490 13.977086 10.831435 134 H 10.462214 11.612806 12.598456 135 H 10.679850 12.934122 11.413479 136 H 11.616000 12.951121 12.946774 137 H 16.682221 11.449390 11.300275 138 H 17.196088 9.807305 11.815924 139 H 15.453432 10.238787 11.772772 140 H 15.356832 4.687560 8.135296 141 H 14.480614 3.482824 9.136342 142 H 16.075128 4.112405 9.682408 143 H 13.996604 4.501042 2.781836 144 H 15.513211 5.318575 2.270543 145 H 13.954901 6.217628 2.286429 146 H 17.702407 11.906546 4.848033 147 H 18.464676 10.348040 4.372019 148 H 17.537401 10.469710 5.911726 149 H 9.354137 6.699157 1.030372 150 H 9.396813 8.467101 1.365995 151 H 8.619243 7.355126 2.533195 152 H 12.713898 2.233385 3.216154 153 H 12.738298 1.409675 4.809755 154 H 13.452043 3.046862 4.642486 155 H 9.844343 1.780707 10.803082 156 H 10.171342 0.959698 9.243453 157 H 8.936184 2.260641 9.322342 158 H 12.143251 7.929233 11.469128 159 H 11.646958 7.117300 12.992435 160 H 11.053860 8.772718 12.608699 ---------------------------------------------------------------------- Energy is -20.840988064 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.090 4.544 Dihedral: 7 39 9 40 -5.154 -5.496 Dihedral: 40 9 31 10 5.516 5.258 Dihedral: 10 31 23 28 -5.051 -5.341 Dihedral: 28 23 12 14 5.440 4.829 Dihedral: 14 12 6 13 -4.939 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 326 -18979.0233981 -0.0000733 0.001331 0.017451 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624050Ha -20.4416395Ha 1.46E-02 304.1m 1 Ef -18978.617263Ha -20.4348526Ha 1.14E-02 304.2m 2 Ef -18978.624994Ha -20.4425835Ha 2.52E-03 304.2m 3 Ef -18978.624288Ha -20.4418778Ha 1.23E-03 304.3m 4 Ef -18978.624178Ha -20.4417677Ha 8.32E-04 304.3m 5 Ef -18978.624141Ha -20.4417306Ha 5.73E-04 304.4m 6 Ef -18978.624140Ha -20.4417296Ha 9.15E-05 304.4m 7 Ef -18978.624161Ha -20.4417505Ha 3.86E-05 304.5m 8 Ef -18978.624165Ha -20.4417546Ha 1.84E-05 304.5m 9 Ef -18978.624166Ha -20.4417560Ha 1.06E-05 304.6m 10 Ef -18978.624167Ha -20.4417572Ha 5.67E-06 304.6m 11 Ef -18978.624168Ha -20.4417582Ha 2.40E-06 304.7m 12 Ef -18978.624169Ha -20.4417587Ha 1.00E-06 304.7m 13 Ef -18978.624169Ha -20.4417588Ha 6.03E-07 304.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16998Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11653Ha -3.171eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.667239 21.006019 17.690070 0.000423 0.000132 0.000099 df S 14.201128 21.745909 21.500765 0.000039 0.000287 -0.000209 df Au 15.848074 18.738504 8.809759 -0.000271 -0.000325 0.000334 df S 13.641355 19.735510 4.903389 0.000317 0.000061 -0.000065 df Au 18.055962 24.253155 13.270199 -0.000123 -0.000013 0.000083 df Au 21.875187 26.617913 16.107878 -0.000915 0.001449 0.000203 df Au 13.681581 25.260943 10.424202 0.000446 0.001257 0.000113 df Au 14.676328 15.433710 13.205454 0.000050 0.000100 -0.000190 df Au 10.733049 17.596422 16.004134 0.000427 -0.001132 0.000325 df Au 16.065810 11.183473 10.355776 -0.001040 0.000238 -0.000307 df Au 23.388749 22.537258 13.302674 0.000143 0.000140 -0.000101 df Au 27.348462 20.266126 15.862246 -0.001232 0.001353 -0.000230 df Au 22.003374 26.875013 10.737814 0.000739 -0.001313 -0.000003 df Au 27.079525 20.273724 10.470223 0.000799 -0.001238 -0.000371 df Au 13.547541 20.925715 13.232373 -0.000073 0.000295 0.000003 df S 7.579045 15.873949 18.817304 -0.000077 0.000112 -0.000298 df S 30.406799 19.656065 7.413903 -0.000629 -0.000033 -0.000024 df Au 24.034052 16.964290 13.276499 0.000393 0.000202 0.000130 df Au 21.853462 19.716649 17.712617 -0.000047 0.000564 0.000134 df S 23.694120 21.422245 21.571823 -0.000236 -0.000212 0.000193 df Au 20.359590 21.641755 8.849980 0.000062 0.000106 -0.000209 df S 22.367564 23.141170 4.998275 -0.000331 -0.000046 0.000273 df Au 24.093371 12.437749 16.049064 0.001908 0.000119 -0.000076 df S 21.038112 30.826116 8.646288 0.000834 0.000281 -0.000162 df S 21.871572 29.967019 19.182481 0.000154 0.000115 0.000072 df Au 19.844813 13.235306 13.213944 0.000096 0.000028 -0.000227 df S 26.964691 10.695374 19.122348 -0.000196 0.000386 -0.000118 df Au 24.312647 12.283760 10.681305 -0.001364 0.000131 -0.000059 df S 28.186252 11.154980 8.556769 -0.000184 0.000299 0.000147 df S 30.981616 18.524409 18.031501 0.000084 -0.000888 -0.000486 df Au 15.928210 10.866527 15.738361 0.001391 -0.000203 0.000135 df S 12.561429 8.601277 17.833725 0.000255 0.000232 0.000275 df S 13.740302 8.614871 7.396393 -0.000093 -0.000075 0.000053 df S 12.572667 28.485160 7.409105 -0.000048 -0.000416 -0.000284 df Au 18.111420 15.847643 17.674447 -0.000149 -0.000084 0.000057 df S 18.582364 13.412313 21.540120 -0.000213 -0.000206 -0.000470 df Au 20.609765 16.288396 8.780768 -0.000223 -0.000218 -0.000380 df S 20.928492 13.773301 4.938562 0.000097 -0.000100 0.000148 df Au 13.493929 25.478967 15.793877 -0.000292 -0.001771 -0.000111 df Au 10.478527 17.573307 10.630361 0.000172 0.000552 0.000327 df S 7.508384 14.808876 8.545306 0.000096 -0.000243 -0.000082 df S 13.097801 29.487057 17.955286 -0.000414 0.000325 -0.000319 df Au 9.998915 12.205531 18.170282 -0.000083 -0.000062 -0.000148 df Au 10.597944 11.657682 8.133186 -0.000425 0.000264 -0.000038 df Au 17.497534 29.797343 18.436700 0.000007 0.000223 0.000126 df Au 16.772432 29.691329 8.177111 -0.000311 -0.000321 0.000101 df Au 29.030155 14.557186 18.407684 -0.000232 -0.000464 -0.000209 df Au 29.407845 15.396800 8.134892 0.000386 -0.000355 -0.000057 df Au 20.753474 9.895256 7.112745 0.000258 -0.000200 -0.000073 df S 20.783163 5.801725 8.869823 -0.000113 -0.000077 -0.000007 df Au 20.959423 6.316831 13.268424 0.000195 -0.000090 -0.000103 df Au 19.977136 9.769070 19.412840 -0.000204 0.000070 0.000118 df S 21.247690 5.876633 17.669584 0.000238 0.000282 0.000396 df Au 25.799444 24.989710 7.130788 0.000126 0.000131 -0.000039 df S 29.335093 27.076855 8.851412 -0.000097 0.000077 -0.000619 df Au 28.805508 26.920016 13.253757 -0.000039 0.000033 0.000473 df Au 26.211126 24.394166 19.409409 0.000094 0.000112 0.000047 df S 28.972040 27.416405 17.649021 0.000149 0.000016 -0.000437 df Au 10.317779 21.812212 7.008643 0.000047 0.000147 0.000054 df S 6.723357 23.858483 8.671488 -0.000205 0.000066 -0.000007 df Au 6.989139 23.416352 13.065516 -0.000270 0.000165 -0.000425 df Au 10.411272 22.407422 19.258814 0.000538 -0.000005 -0.000034 df S 6.433075 23.324991 17.460590 -0.000251 0.000505 0.000233 df Au 18.923072 18.861906 13.255231 -0.000330 -0.000282 0.000294 df C 7.031046 15.786089 5.242926 -0.000044 0.000398 0.000333 df C 12.967947 5.830475 9.330070 0.000086 0.000023 -0.000179 df C 4.769189 15.665523 16.783128 0.000173 0.000183 0.000304 df C 13.412139 8.005345 21.151095 -0.000094 0.000077 -0.000424 df C 5.811939 26.659650 18.190861 -0.000008 -0.000222 -0.000108 df C 4.025676 21.824824 7.873402 -0.000127 -0.000051 0.000019 df C 15.487977 22.276200 3.431715 0.000382 -0.000029 -0.000257 df C 13.824459 18.623998 22.967830 0.000041 -0.000498 0.000486 df C 12.061913 28.950431 21.231902 0.000554 0.000144 -0.000321 df C 23.139282 32.649558 17.373281 0.000123 -0.000082 0.000361 df C 22.133926 30.777026 5.347648 -0.000100 0.000138 0.000568 df C 10.519565 30.577453 9.278995 0.000077 0.000144 -0.000151 df C 23.694904 20.285187 3.545132 -0.000077 0.000251 -0.000340 df C 28.839236 30.451444 8.197470 -0.000075 -0.000363 0.000087 df C 32.179551 26.321327 18.412163 -0.000187 0.000148 0.000082 df C 21.128514 23.282115 22.980944 0.000410 -0.000546 -0.000119 df C 31.036129 19.622668 21.340620 0.000099 0.000728 0.001319 df C 28.615045 8.240265 17.294821 -0.000144 0.000072 0.000257 df C 27.493922 10.292806 5.258941 -0.000234 -0.000396 -0.000101 df C 33.273013 20.432778 9.222652 0.000632 0.000138 0.000033 df C 17.825968 14.101558 3.428393 0.000406 0.000009 -0.000122 df C 23.915278 4.496290 8.129665 0.000034 -0.000246 -0.000372 df C 18.700828 3.615519 18.358801 0.000088 -0.000103 -0.000028 df C 21.420902 14.731280 23.036382 0.000315 0.000162 0.000520 df H 6.041176 14.237876 4.281874 0.000122 -0.000113 0.000275 df H 8.825206 16.180818 4.293488 -0.000375 0.000012 -0.000313 df H 5.852250 17.486987 5.232845 0.000202 -0.000369 -0.000056 df H 12.483560 6.366069 11.269206 0.000119 -0.000040 -0.000363 df H 14.650108 4.618460 9.331740 -0.000156 0.000141 -0.000221 df H 11.378437 4.837852 8.442996 0.000147 -0.000155 0.000442 df H 3.474577 14.281344 17.622509 0.000126 0.000209 0.000031 df H 5.256391 15.109928 14.848967 -0.000310 0.000031 -0.000087 df H 3.891898 17.543905 16.777081 -0.000265 -0.000055 0.000161 df H 15.027930 6.710522 21.186658 0.000040 0.000248 0.000117 df H 11.771566 7.121552 22.064568 -0.000066 -0.000216 0.000110 df H 13.919684 9.753826 22.134230 -0.000309 0.000065 0.000424 df H 5.658203 26.839556 20.251033 -0.000007 -0.000041 -0.000035 df H 4.005455 27.171635 17.310208 0.000016 -0.000011 -0.000051 df H 7.319286 27.879560 17.464096 -0.000001 0.000096 -0.000265 df H 4.280893 19.916290 8.633196 -0.000046 -0.000058 -0.000075 df H 3.861231 21.770573 5.807270 0.000148 0.000025 0.000101 df H 2.324713 22.683364 8.691202 0.000105 -0.000262 0.000080 df H 14.357869 23.045214 1.873382 -0.000383 -0.000237 0.000403 df H 17.241386 21.441538 2.705409 0.000174 0.000038 0.000062 df H 15.953889 23.770920 4.785157 0.000196 0.000185 -0.000099 df H 15.662240 18.054539 23.737460 -0.000102 -0.000079 -0.000271 df H 13.192208 17.207216 21.598150 -0.000122 -0.000014 0.000238 df H 12.435554 18.815676 24.494495 0.000024 0.000321 -0.000270 df H 13.207612 27.498026 22.159079 0.000018 -0.000367 -0.000013 df H 10.081572 28.341667 21.201985 -0.000134 -0.000228 0.000285 df H 12.225865 30.755663 22.243074 -0.000276 0.000433 0.000092 df H 22.372872 32.701631 15.451782 0.000391 0.000016 0.000144 df H 25.198294 32.412064 17.300886 0.000022 -0.000001 -0.000177 df H 22.648137 34.385592 18.391812 -0.000223 -0.000639 0.000099 df H 21.201840 32.341275 4.352013 -0.000241 0.000141 -0.000322 df H 21.679162 28.981711 4.424155 -0.000419 -0.000059 -0.000272 df H 24.184805 31.068487 5.343414 -0.000038 0.000187 0.000085 df H 8.657793 29.668722 9.349249 0.000250 -0.000173 -0.000217 df H 10.385255 32.400406 8.299367 -0.000324 -0.000076 0.000083 df H 11.249231 30.845257 11.196922 -0.000066 0.000118 -0.000122 df H 24.880675 20.873905 1.951279 -0.000171 -0.000101 0.000412 df H 22.118885 19.117743 2.877708 0.000315 -0.000111 0.000414 df H 24.814659 19.196293 4.902303 0.000013 0.000149 -0.000078 df H 28.897974 30.725698 6.142811 -0.000039 0.000252 0.000052 df H 30.396138 31.495844 9.083327 -0.000007 -0.000112 -0.000043 df H 27.030379 31.104328 8.967446 -0.000342 0.000399 0.000119 df H 33.524688 27.611954 17.504157 0.000118 -0.000254 0.000101 df H 32.492590 24.391624 17.729137 0.000186 -0.000155 -0.000104 df H 32.416109 26.415079 20.470202 0.000389 0.000114 -0.000128 df H 19.761411 21.956992 23.802314 -0.000249 0.000012 0.000115 df H 20.176726 24.451983 21.563161 -0.000061 0.000127 -0.000118 df H 21.942591 24.481166 24.463436 -0.000090 0.000083 -0.000059 df H 31.525624 21.635009 21.357663 -0.000082 -0.000176 0.000449 df H 32.493856 18.528743 22.330338 -0.000055 0.000072 0.000086 df H 29.200093 19.348379 22.248202 0.000561 -0.000182 -0.000414 df H 29.014455 8.866032 15.362031 0.000009 -0.000089 -0.000271 df H 27.364348 6.585576 17.256117 -0.000159 -0.000225 0.000123 df H 30.379498 7.776904 18.281130 0.000027 -0.000060 0.000125 df H 26.450545 8.504655 5.255288 0.000028 0.000492 -0.000135 df H 29.308744 10.057928 4.283717 -0.000123 0.000154 0.000179 df H 26.360049 11.747454 4.323235 0.000146 0.000073 0.000121 df H 33.454733 22.497363 9.173757 -0.000219 -0.000278 -0.000240 df H 34.894740 19.551656 8.277710 -0.000129 0.000201 -0.000112 df H 33.136096 19.781764 11.181712 -0.000031 0.000345 -0.000201 df H 17.668518 12.656001 1.951053 -0.000213 -0.000086 0.000101 df H 17.745570 15.994020 2.586506 0.000294 0.000044 0.000195 df H 16.286210 13.890988 4.795344 -0.000094 -0.000017 -0.000013 df H 24.029511 4.223197 6.078079 0.000460 -0.000141 0.000369 df H 24.073414 2.665004 9.087070 -0.000111 0.000583 -0.000025 df H 25.420533 5.760077 8.775601 -0.000224 -0.000028 -0.000345 df H 18.596020 3.366317 20.415321 -0.000279 -0.000485 0.000072 df H 19.215170 1.813633 17.469618 0.000116 -0.000055 -0.000026 df H 16.884401 4.275683 17.613146 -0.000343 0.000072 -0.000006 df H 22.952876 14.979882 21.669564 -0.000342 -0.000173 0.000294 df H 22.017496 13.447432 24.548301 0.000111 0.000393 -0.000420 df H 20.899254 16.573656 23.827051 -0.000229 -0.000473 -0.000407 df binding energy -20.8410559Ha -567.11423eV -13078.221kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.7821959Ha Electrostatic = 2.6975161Ha Exchange-correlation = 7.3369987Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3992970Ha ===================== Total DFT-D energy = -18979.0234659Ha Total Energy Binding E Time Iter Ef -18979.023466Ha -20.8410559Ha 305.0m 15 Df binding energy extrapolated to T=0K -20.8410559 Ha -567.11423 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 327 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.819923 11.115907 9.361182 2 S 7.514913 11.507439 11.377715 3 Au 8.386440 9.915989 4.661924 4 S 7.218694 10.443582 2.594762 5 Au 9.554804 12.834217 7.022287 6 Au 11.575850 14.085593 8.523922 7 Au 7.239981 13.367516 5.516250 8 Au 7.766378 8.167168 6.988026 9 Au 5.679685 9.311626 8.469023 10 Au 8.501660 5.918039 5.480041 11 Au 12.376793 11.926203 7.039472 12 Au 14.472183 10.724372 8.393939 13 Au 11.643684 14.221645 5.682206 14 Au 14.329867 10.728393 5.540603 15 Au 7.169050 11.073412 7.002270 16 S 4.010658 8.400132 9.957688 17 S 16.090585 10.401542 3.923268 18 Au 12.718272 8.977116 7.025621 19 Au 11.564354 10.433601 9.373113 20 S 12.538388 11.336164 11.415317 21 Au 10.773831 11.452324 4.683208 22 S 11.836405 12.245780 2.644973 23 Au 12.749663 6.581773 8.492799 24 S 11.132890 16.312478 4.575418 25 S 11.573937 15.857864 10.150932 26 Au 10.501423 7.003822 6.992518 27 S 14.269100 5.659748 10.119111 28 Au 12.865699 6.500286 5.652303 29 S 14.915522 5.902961 4.528047 30 S 16.394765 9.802695 9.541860 31 Au 8.428846 5.750319 8.328382 32 S 6.647222 4.551600 9.437201 33 S 7.271054 4.558793 3.914003 34 S 6.653169 15.073697 3.920730 35 Au 9.584151 8.386212 9.352915 36 S 9.833363 7.097490 11.398541 37 Au 10.906218 8.619448 4.646582 38 S 11.074881 7.288517 2.613375 39 Au 7.140680 13.482889 8.357760 40 Au 5.544997 9.299394 5.625345 41 S 3.973266 7.836520 4.521981 42 S 6.931058 15.603879 9.501528 43 Au 5.291198 6.458889 9.615299 44 Au 5.608190 6.168980 4.303897 45 Au 9.259296 15.768075 9.756281 46 Au 8.875589 15.711975 4.327141 47 Au 15.362096 7.703331 9.740927 48 Au 15.561961 8.147636 4.304800 49 Au 10.982266 5.236344 3.763902 50 S 10.997976 3.070141 4.693708 51 Au 11.091249 3.342723 7.021347 52 Au 10.571445 5.169569 10.272832 53 S 11.243793 3.109780 9.350341 54 Au 13.652478 13.223985 3.773451 55 S 15.523463 14.328455 4.683965 56 Au 15.243218 14.245459 7.013586 57 Au 13.870331 12.908837 10.271017 58 S 15.331343 14.508137 9.339460 59 Au 5.459933 11.542526 3.708814 60 S 3.557847 12.625365 4.588754 61 Au 3.698493 12.391400 6.913973 62 Au 5.509408 11.857497 10.191326 63 S 3.404237 12.343053 9.239746 64 Au 10.013659 9.981291 7.014366 65 C 3.720669 8.353639 2.774437 66 C 6.862342 3.085355 4.937260 67 C 2.523746 8.289838 8.881249 68 C 7.097398 4.236246 11.192677 69 C 3.075546 14.107679 9.626189 70 C 2.130296 11.549200 4.166425 71 C 8.195885 11.788057 1.815985 72 C 7.315589 9.855395 12.154052 73 C 6.382889 15.319908 11.235439 74 C 12.244781 17.277402 9.193545 75 C 11.712769 16.286501 2.829853 76 C 5.566714 16.180891 4.910233 77 C 12.538803 10.734458 1.876003 78 C 15.261066 16.114210 4.337915 79 C 17.028685 13.928646 9.743297 80 C 11.180728 12.320365 12.160992 81 C 16.423612 10.383869 11.292970 82 C 15.142430 4.360560 9.152025 83 C 14.549157 5.446718 2.782912 84 C 17.607320 10.812560 4.880417 85 C 9.433096 7.462223 1.814227 86 C 12.655420 2.379334 4.302034 87 C 9.896052 1.913250 9.715059 88 C 11.335453 7.795458 12.190328 89 H 3.196852 7.534360 2.265870 90 H 4.670098 8.562520 2.272016 91 H 3.096877 9.253715 2.769102 92 H 6.606015 3.368779 5.963407 93 H 7.752503 2.443984 4.938144 94 H 6.021210 2.560081 4.467841 95 H 1.838667 7.557362 9.325430 96 H 2.781562 7.995830 7.857735 97 H 2.059503 9.283834 8.878049 98 H 7.952438 3.551055 11.211497 99 H 6.229245 3.768563 11.676067 100 H 7.365979 5.161502 11.712930 101 H 2.994192 14.202881 10.716385 102 H 2.119595 14.378610 9.160168 103 H 3.873200 14.753228 9.241602 104 H 2.265351 10.539247 4.568490 105 H 2.043275 11.520491 3.073075 106 H 1.230185 12.003519 4.599186 107 H 7.597857 12.195002 0.991351 108 H 9.123749 11.346374 1.431641 109 H 8.442434 12.579029 2.532196 110 H 8.288100 9.554051 12.561323 111 H 6.981016 9.105667 11.429249 112 H 6.580612 9.956827 12.961928 113 H 6.989167 14.551329 11.726080 114 H 5.334938 14.997764 11.219607 115 H 6.469649 16.275196 11.770528 116 H 11.839214 17.304958 8.176731 117 H 13.334363 17.151726 9.155235 118 H 11.984878 18.196071 9.732528 119 H 11.219531 17.114266 2.302986 120 H 11.472118 15.336461 2.341162 121 H 12.798048 16.440735 2.827613 122 H 4.581507 15.700011 4.947409 123 H 5.495640 17.145556 4.391836 124 H 5.952837 16.322607 5.925156 125 H 13.166286 11.045995 1.032573 126 H 11.704810 10.116674 1.522817 127 H 13.131352 10.158241 2.594187 128 H 15.292149 16.259339 3.250635 129 H 16.084943 16.666883 4.806690 130 H 14.303861 16.459702 4.745368 131 H 17.740501 14.611617 9.262801 132 H 17.194338 12.907492 9.381855 133 H 17.153866 13.978258 10.832364 134 H 10.457288 11.619140 12.595642 135 H 10.677064 12.939432 11.410734 136 H 11.611519 12.954875 12.945493 137 H 16.682642 11.448754 11.301989 138 H 17.195008 9.804989 11.816706 139 H 15.452024 10.238721 11.773242 140 H 15.353788 4.691702 8.129237 141 H 14.480589 3.484937 9.131544 142 H 16.076138 4.115361 9.673957 143 H 13.997026 4.500470 2.780978 144 H 15.509519 5.322426 2.266845 145 H 13.949137 6.216485 2.287757 146 H 17.703482 11.905092 4.854543 147 H 18.465501 10.346291 4.380376 148 H 17.534867 10.468059 5.917107 149 H 9.349777 6.697267 1.032453 150 H 9.390551 8.463671 1.368720 151 H 8.618291 7.350794 2.537587 152 H 12.715870 2.234820 3.216381 153 H 12.739102 1.410259 4.808670 154 H 13.451967 3.048101 4.643848 155 H 9.840590 1.781378 10.803323 156 H 10.168230 0.959733 9.244524 157 H 8.934840 2.262594 9.320476 158 H 12.146139 7.927012 11.467040 159 H 11.651157 7.116075 12.990401 160 H 11.059409 8.770401 12.608732 ---------------------------------------------------------------------- Energy is -20.841055860 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.103 4.544 Dihedral: 7 39 9 40 -5.134 -5.496 Dihedral: 40 9 31 10 5.513 5.258 Dihedral: 10 31 23 28 -5.086 -5.341 Dihedral: 28 23 12 14 5.457 4.829 Dihedral: 14 12 6 13 -4.934 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 327 -18979.0234659 -0.0000678 0.001319 0.022087 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624022Ha -20.4416119Ha 1.46E-02 305.1m 1 Ef -18978.617234Ha -20.4348235Ha 1.14E-02 305.1m 2 Ef -18978.624972Ha -20.4425621Ha 2.51E-03 305.2m 3 Ef -18978.624273Ha -20.4418625Ha 1.23E-03 305.2m 4 Ef -18978.624161Ha -20.4417508Ha 8.35E-04 305.3m 5 Ef -18978.624123Ha -20.4417129Ha 5.75E-04 305.3m 6 Ef -18978.624121Ha -20.4417106Ha 9.15E-05 305.4m 7 Ef -18978.624141Ha -20.4417312Ha 3.86E-05 305.4m 8 Ef -18978.624145Ha -20.4417353Ha 1.85E-05 305.5m 9 Ef -18978.624147Ha -20.4417368Ha 1.06E-05 305.5m 10 Ef -18978.624148Ha -20.4417378Ha 5.96E-06 305.6m 11 Ef -18978.624149Ha -20.4417388Ha 2.45E-06 305.6m 12 Ef -18978.624149Ha -20.4417394Ha 1.03E-06 305.7m 13 Ef -18978.624150Ha -20.4417395Ha 6.15E-07 305.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16999Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11656Ha -3.172eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.667729 21.005838 17.693603 0.000471 0.000110 0.000246 df S 14.196751 21.740903 21.501354 -0.000061 0.000409 -0.000425 df Au 15.845737 18.739892 8.808266 -0.000247 -0.000360 0.000350 df S 13.642508 19.744360 4.900293 0.000329 0.000266 -0.000201 df Au 18.056512 24.252508 13.267977 -0.000214 -0.000110 -0.000005 df Au 21.878891 26.618424 16.104083 -0.000861 0.001532 0.000299 df Au 13.679566 25.257325 10.426720 0.000495 0.000999 0.000345 df Au 14.676306 15.433966 13.202265 -0.000002 0.000138 -0.000314 df Au 10.734693 17.597564 16.005229 0.000500 -0.001064 0.000375 df Au 16.065982 11.181918 10.355719 -0.001079 0.000177 -0.000395 df Au 23.389135 22.533980 13.302170 0.000178 -0.000110 0.000079 df Au 27.347461 20.266412 15.864432 -0.001203 0.001368 -0.000222 df Au 22.005197 26.875514 10.734406 0.000759 -0.001039 -0.000210 df Au 27.081373 20.267917 10.470298 0.000819 -0.001371 -0.000420 df Au 13.548839 20.925388 13.233644 -0.000037 0.000492 -0.000027 df S 7.574072 15.871052 18.809490 0.000078 -0.000071 -0.000305 df S 30.415848 19.657237 7.419963 -0.000314 -0.000035 0.000123 df Au 24.031754 16.965231 13.274586 0.000348 0.000307 0.000067 df Au 21.853700 19.719000 17.714265 -0.000030 0.000546 0.000189 df S 23.686823 21.432271 21.571909 -0.000106 -0.000209 -0.000003 df Au 20.359316 21.641319 8.849098 0.000052 0.000172 -0.000279 df S 22.371146 23.135585 4.999638 -0.000283 -0.000028 0.000496 df Au 24.089355 12.438825 16.049451 0.001750 0.000151 -0.000164 df S 21.039729 30.825090 8.643813 0.000809 0.000199 -0.000089 df S 21.869956 29.971633 19.172862 0.000048 -0.000018 0.000110 df Au 19.843848 13.237881 13.214732 0.000060 0.000127 -0.000049 df S 26.966763 10.694190 19.118946 -0.000234 0.000449 0.000171 df Au 24.314641 12.282535 10.681016 -0.001205 0.000023 -0.000187 df S 28.185760 11.154702 8.552394 -0.000311 0.000011 -0.000030 df S 30.979840 18.526718 18.035520 0.000097 -0.000679 -0.000240 df Au 15.930112 10.866056 15.738527 0.001438 -0.000274 0.000147 df S 12.564437 8.602260 17.836702 0.000276 0.000119 0.000117 df S 13.738414 8.608793 7.402224 -0.000230 -0.000346 0.000292 df S 12.571597 28.490523 7.419084 0.000033 -0.000195 -0.000365 df Au 18.115024 15.848648 17.674926 -0.000084 -0.000080 0.000075 df S 18.588714 13.412531 21.539241 -0.000313 -0.000159 -0.000471 df Au 20.604730 16.286201 8.780395 -0.000270 -0.000321 -0.000430 df S 20.922367 13.772317 4.939188 0.000231 -0.000029 0.000298 df Au 13.494534 25.477839 15.794487 -0.000290 -0.001853 -0.000267 df Au 10.477211 17.572940 10.630564 0.000180 0.000577 0.000348 df S 7.508159 14.806809 8.542651 -0.000120 -0.000281 -0.000055 df S 13.094840 29.486310 17.957959 -0.000413 0.000502 -0.000419 df Au 9.998211 12.206523 18.167430 -0.000215 0.000198 -0.000113 df Au 10.597438 11.652973 8.134298 -0.000279 0.000131 -0.000099 df Au 17.495735 29.800155 18.429178 0.000032 0.000234 0.000080 df Au 16.771778 29.693336 8.185149 -0.000383 -0.000365 0.000185 df Au 29.029419 14.557854 18.406771 -0.000244 -0.000464 -0.000178 df Au 29.411326 15.398421 8.135961 0.000425 -0.000102 -0.000046 df Au 20.751681 9.894624 7.115862 0.000197 -0.000252 0.000002 df S 20.786079 5.800473 8.869984 -0.000013 -0.000013 -0.000114 df Au 20.959893 6.310739 13.269464 0.000187 -0.000154 -0.000061 df Au 19.980659 9.767693 19.410359 -0.000114 -0.000059 0.000025 df S 21.245657 5.872829 17.670930 0.000330 0.000494 0.000423 df Au 25.800311 24.988780 7.129014 -0.000063 0.000029 -0.000177 df S 29.334029 27.079633 8.851266 -0.000093 -0.000024 -0.000601 df Au 28.805539 26.919511 13.254578 -0.000076 -0.000001 0.000652 df Au 26.210061 24.398530 19.410712 0.000107 0.000124 0.000084 df S 28.974983 27.415160 17.648872 0.000037 -0.000050 -0.000575 df Au 10.317100 21.813275 7.008681 0.000089 0.000081 0.000020 df S 6.721629 23.856404 8.673459 -0.000297 0.000076 0.000093 df Au 6.989649 23.415311 13.066715 -0.000206 0.000129 -0.000599 df Au 10.408712 22.405169 19.261047 0.000594 -0.000088 0.000071 df S 6.432313 23.328448 17.463102 -0.000228 0.000487 0.000330 df Au 18.922678 18.864184 13.255769 -0.000246 -0.000166 0.000282 df C 7.039976 15.784434 5.238970 -0.000095 0.000208 0.000304 df C 12.968632 5.831223 9.340892 0.000323 0.000654 -0.000701 df C 4.768358 15.662762 16.768021 0.000016 0.000241 0.000351 df C 13.415708 8.011194 21.155826 -0.000030 -0.000037 -0.000306 df C 5.817374 26.665301 18.191832 0.000046 0.000071 0.000032 df C 4.025298 21.821391 7.875363 -0.000096 -0.000183 -0.000039 df C 15.489305 22.287636 3.436860 0.000249 -0.000060 -0.000034 df C 13.819872 18.615229 22.961858 0.000032 -0.000549 0.000425 df C 12.067401 28.944420 21.237236 0.000188 0.000216 -0.000103 df C 23.137634 32.651946 17.358076 0.000325 0.000108 0.000297 df C 22.130969 30.768737 5.342819 0.000052 0.000187 0.000349 df C 10.518719 30.578760 9.292975 0.000098 -0.000144 -0.000340 df C 23.700801 20.280461 3.546549 -0.000079 0.000288 -0.000134 df C 28.838638 30.456077 8.197836 -0.000182 0.000146 -0.000025 df C 32.182469 26.318102 18.412977 -0.000092 -0.000021 0.000111 df C 21.118635 23.295466 22.975408 0.000012 -0.000237 -0.000079 df C 31.031955 19.619306 21.344407 0.000417 0.000456 0.000814 df C 28.614202 8.243542 17.280521 -0.000220 0.000016 0.000271 df C 27.488762 10.297982 5.256375 -0.000046 -0.000203 0.000416 df C 33.274228 20.431441 9.237390 0.000132 0.000104 -0.000281 df C 17.815731 14.095193 3.433595 -0.000081 0.000011 -0.000260 df C 23.919719 4.499229 8.131272 -0.000057 -0.000099 -0.000225 df C 18.692163 3.617041 18.358684 -0.000097 -0.000137 0.000080 df C 21.430414 14.728612 23.031834 0.000183 0.000154 0.000327 df H 6.048230 14.238858 4.276596 0.000178 -0.000015 0.000348 df H 8.836530 16.175702 4.292462 -0.000385 0.000103 -0.000353 df H 5.866333 17.488801 5.225641 0.000265 -0.000362 -0.000090 df H 12.480133 6.368070 11.279797 0.000054 -0.000059 -0.000032 df H 14.652658 4.620875 9.349685 -0.000043 0.000034 -0.000165 df H 11.382018 4.831431 8.454875 -0.000045 -0.000287 0.000379 df H 3.471753 14.278855 17.605166 0.000115 0.000126 0.000042 df H 5.261674 15.104427 14.835897 -0.000227 -0.000047 -0.000140 df H 3.891616 17.541808 16.757610 -0.000332 0.000083 0.000120 df H 15.027235 6.711515 21.192645 -0.000024 0.000277 0.000126 df H 11.773039 7.134073 22.071459 -0.000037 -0.000192 0.000082 df H 13.929370 9.760210 22.135338 -0.000263 0.000105 0.000486 df H 5.664307 26.845709 20.251518 0.000010 -0.000084 -0.000180 df H 4.011759 27.179120 17.310829 0.000047 -0.000067 -0.000043 df H 7.327081 27.880855 17.464075 -0.000111 -0.000034 -0.000222 df H 4.281698 19.912983 8.634092 -0.000048 0.000061 -0.000117 df H 3.858829 21.768286 5.809658 0.000109 0.000033 0.000210 df H 2.324979 22.679633 8.694377 0.000182 -0.000232 0.000039 df H 14.361276 23.061968 1.880410 -0.000157 -0.000353 0.000482 df H 17.240867 21.454499 2.705415 -0.000000 0.000160 0.000014 df H 15.958073 23.778190 4.793072 0.000192 0.000085 -0.000253 df H 15.656825 18.044482 23.732198 -0.000184 -0.000050 -0.000180 df H 13.188492 17.202861 21.587246 -0.000154 0.000042 0.000194 df H 12.430926 18.801330 24.489253 0.000107 0.000223 -0.000187 df H 13.212995 27.489878 22.160462 -0.000129 -0.000252 0.000037 df H 10.087795 28.337177 21.211358 0.000279 -0.000178 0.000312 df H 12.237052 30.746481 22.250984 -0.000221 0.000107 -0.000041 df H 22.363104 32.702844 15.439956 0.000336 -0.000027 0.000185 df H 25.195761 32.410817 17.278799 -0.000013 -0.000027 -0.000198 df H 22.651638 34.388639 18.377788 -0.000250 -0.000673 0.000102 df H 21.202294 32.334228 4.346648 -0.000167 0.000025 -0.000293 df H 21.665876 28.973642 4.423566 -0.000624 -0.000125 -0.000252 df H 24.182627 31.055106 5.336809 0.000002 0.000324 0.000177 df H 8.656084 29.670387 9.365346 0.000005 -0.000224 -0.000160 df H 10.384422 32.402295 8.313195 -0.000240 0.000067 -0.000054 df H 11.250279 30.847726 11.211040 0.000028 0.000212 0.000167 df H 24.886433 20.870492 1.952140 -0.000100 -0.000046 0.000164 df H 22.125458 19.112776 2.876572 0.000233 -0.000161 0.000277 df H 24.820487 19.191820 4.904517 0.000075 0.000107 0.000035 df H 28.896983 30.730140 6.143780 -0.000093 0.000212 0.000244 df H 30.394751 31.499925 9.084926 -0.000091 -0.000145 -0.000058 df H 27.029994 31.106402 8.967516 -0.000029 0.000222 -0.000014 df H 33.527893 27.607671 17.503113 0.000167 -0.000148 0.000035 df H 32.492478 24.387881 17.730879 0.000116 -0.000074 -0.000080 df H 32.419754 26.412848 20.471154 0.000428 0.000103 -0.000026 df H 19.749828 21.972448 23.795121 -0.000071 0.000269 0.000047 df H 20.170206 24.464478 21.555896 0.000001 -0.000095 0.000046 df H 21.932206 24.491461 24.459748 -0.000138 -0.000167 -0.000125 df H 31.523491 21.631775 21.364344 -0.000049 0.000013 0.000415 df H 32.487701 18.522980 22.335279 0.000054 0.000009 0.000157 df H 29.193476 19.346670 22.250964 0.000116 -0.000222 -0.000199 df H 29.008036 8.872197 15.346777 0.000109 -0.000099 -0.000504 df H 27.364507 6.587999 17.242965 -0.000176 -0.000239 0.000128 df H 30.382412 7.779768 18.260470 0.000104 -0.000074 0.000154 df H 26.450356 8.506567 5.250144 -0.000008 0.000450 -0.000220 df H 29.300296 10.068884 4.273137 -0.000179 0.000094 0.000037 df H 26.347850 11.749502 4.323699 0.000089 0.000043 0.000014 df H 33.459665 22.496191 9.190840 -0.000119 -0.000162 -0.000253 df H 34.899494 19.550234 8.298104 -0.000090 0.000187 -0.000095 df H 33.132560 19.778763 11.196139 0.000020 0.000257 -0.000046 df H 17.658217 12.651217 1.956040 -0.000192 0.000223 0.000235 df H 17.729658 15.986550 2.592088 0.000291 -0.000312 0.000237 df H 16.282034 13.881261 4.804981 0.000276 0.000005 -0.000164 df H 24.035765 4.227569 6.079028 0.000446 -0.000213 0.000191 df H 24.079074 2.666452 9.086417 -0.000108 0.000453 -0.000014 df H 25.422857 5.764364 8.780045 -0.000211 0.000034 -0.000279 df H 18.585498 3.368019 20.415073 -0.000207 -0.000548 0.000072 df H 19.203489 1.813693 17.470675 0.000079 -0.000066 -0.000009 df H 16.878868 4.281008 17.608794 -0.000306 0.000075 -0.000123 df H 22.961255 14.976456 21.663430 -0.000282 -0.000186 0.000295 df H 22.028830 13.444582 24.543106 0.000155 0.000476 -0.000323 df H 20.913346 16.570603 23.826511 -0.000149 -0.000534 -0.000284 df binding energy -20.8411241Ha -567.11608eV -13078.264kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.8087132Ha Electrostatic = 2.7242599Ha Exchange-correlation = 7.3367915Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3993846Ha ===================== Total DFT-D energy = -18979.0235341Ha Total Energy Binding E Time Iter Ef -18979.023534Ha -20.8411241Ha 306.0m 15 Df binding energy extrapolated to T=0K -20.8411241 Ha -567.11608 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 328 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.820183 11.115811 9.363051 2 S 7.512597 11.504790 11.378027 3 Au 8.385203 9.916724 4.661134 4 S 7.219304 10.448265 2.593123 5 Au 9.555095 12.833875 7.021111 6 Au 11.577810 14.085864 8.521914 7 Au 7.238914 13.365601 5.517582 8 Au 7.766366 8.167303 6.986338 9 Au 5.680555 9.312230 8.469603 10 Au 8.501751 5.917216 5.480011 11 Au 12.376997 11.924469 7.039205 12 Au 14.471653 10.724524 8.395096 13 Au 11.644649 14.221910 5.680403 14 Au 14.330846 10.725320 5.540643 15 Au 7.169737 11.073238 7.002943 16 S 4.008026 8.398599 9.953554 17 S 16.095374 10.402162 3.926475 18 Au 12.717056 8.977614 7.024608 19 Au 11.564480 10.434845 9.373986 20 S 12.534527 11.341470 11.415363 21 Au 10.773686 11.452093 4.682741 22 S 11.838301 12.242825 2.645694 23 Au 12.747538 6.582343 8.493004 24 S 11.133745 16.311935 4.574109 25 S 11.573082 15.860305 10.145842 26 Au 10.500912 7.005185 6.992935 27 S 14.270196 5.659122 10.117311 28 Au 12.866754 6.499638 5.652150 29 S 14.915262 5.902814 4.525732 30 S 16.393826 9.803917 9.543986 31 Au 8.429852 5.750069 8.328470 32 S 6.648814 4.552120 9.438776 33 S 7.270056 4.555577 3.917088 34 S 6.652602 15.076536 3.926010 35 Au 9.586058 8.386743 9.353168 36 S 9.836724 7.097606 11.398075 37 Au 10.903553 8.618287 4.646385 38 S 11.071640 7.287997 2.613706 39 Au 7.141000 13.482292 8.358083 40 Au 5.544301 9.299200 5.625452 41 S 3.973146 7.835426 4.520576 42 S 6.929491 15.603483 9.502943 43 Au 5.290826 6.459414 9.613790 44 Au 5.607923 6.166488 4.304485 45 Au 9.258344 15.769563 9.752301 46 Au 8.875243 15.713037 4.331394 47 Au 15.361707 7.703685 9.740444 48 Au 15.563803 8.148493 4.305365 49 Au 10.981316 5.236009 3.765552 50 S 10.999519 3.069478 4.693793 51 Au 11.091498 3.339499 7.021898 52 Au 10.573309 5.168840 10.271519 53 S 11.242717 3.107767 9.351054 54 Au 13.652936 13.223493 3.772512 55 S 15.522900 14.329925 4.683888 56 Au 15.243235 14.245192 7.014020 57 Au 13.869767 12.911146 10.271707 58 S 15.332901 14.507478 9.339381 59 Au 5.459574 11.543088 3.708834 60 S 3.556933 12.624266 4.589797 61 Au 3.698763 12.390849 6.914608 62 Au 5.508053 11.856305 10.192507 63 S 3.403834 12.344883 9.241075 64 Au 10.013450 9.982496 7.014651 65 C 3.725395 8.352763 2.772344 66 C 6.862705 3.085750 4.942987 67 C 2.523306 8.288377 8.873254 68 C 7.099287 4.239341 11.195181 69 C 3.078422 14.110670 9.626703 70 C 2.130096 11.547383 4.167463 71 C 8.196587 11.794109 1.818708 72 C 7.313162 9.850755 12.150892 73 C 6.385794 15.316727 11.238262 74 C 12.243908 17.278666 9.185498 75 C 11.711204 16.282114 2.827298 76 C 5.566266 16.181583 4.917631 77 C 12.541924 10.731958 1.876753 78 C 15.260750 16.116662 4.338108 79 C 17.030229 13.926940 9.743728 80 C 11.175500 12.327430 12.158062 81 C 16.421403 10.382090 11.294974 82 C 15.141984 4.362295 9.144458 83 C 14.546427 5.449457 2.781554 84 C 17.607963 10.811853 4.888216 85 C 9.427679 7.458855 1.816980 86 C 12.657770 2.380889 4.302884 87 C 9.891467 1.914056 9.714997 88 C 11.340487 7.794046 12.187922 89 H 3.200585 7.534879 2.263077 90 H 4.676090 8.559813 2.271473 91 H 3.104330 9.254675 2.765290 92 H 6.604202 3.369838 5.969011 93 H 7.753852 2.445262 4.947640 94 H 6.023105 2.556683 4.474127 95 H 1.837173 7.556045 9.316253 96 H 2.784358 7.992919 7.850818 97 H 2.059354 9.282725 8.867745 98 H 7.952070 3.551581 11.214665 99 H 6.230024 3.775189 11.679713 100 H 7.371105 5.164881 11.713517 101 H 2.997422 14.206137 10.716642 102 H 2.122931 14.382571 9.160496 103 H 3.877324 14.753913 9.241591 104 H 2.265777 10.537497 4.568965 105 H 2.042005 11.519281 3.074338 106 H 1.230326 12.001545 4.600866 107 H 7.599660 12.203868 0.995070 108 H 9.123474 11.353232 1.431644 109 H 8.444649 12.582876 2.536385 110 H 8.285235 9.548728 12.558538 111 H 6.979049 9.103362 11.423479 112 H 6.578162 9.949236 12.959154 113 H 6.992016 14.547017 11.726811 114 H 5.338231 14.995388 11.224567 115 H 6.475569 16.270337 11.774714 116 H 11.834045 17.305600 8.170473 117 H 13.333023 17.151066 9.143547 118 H 11.986731 18.197684 9.725107 119 H 11.219771 17.110537 2.300147 120 H 11.465088 15.332191 2.340850 121 H 12.796895 16.433654 2.824118 122 H 4.580602 15.700893 4.955928 123 H 5.495199 17.146556 4.399153 124 H 5.953391 16.323914 5.932627 125 H 13.169333 11.044189 1.033028 126 H 11.708288 10.114046 1.522216 127 H 13.134436 10.155874 2.595359 128 H 15.291625 16.261690 3.251148 129 H 16.084209 16.669043 4.807536 130 H 14.303657 16.460799 4.745405 131 H 17.742197 14.609350 9.262249 132 H 17.194279 12.905511 9.382777 133 H 17.155795 13.977077 10.832868 134 H 10.451159 11.627319 12.591836 135 H 10.673613 12.946044 11.406889 136 H 11.606024 12.960323 12.943541 137 H 16.681513 11.447042 11.305524 138 H 17.191751 9.801939 11.819321 139 H 15.448522 10.237817 11.774703 140 H 15.350392 4.694964 8.121164 141 H 14.480674 3.486219 9.124584 142 H 16.077680 4.116876 9.663024 143 H 13.996926 4.501481 2.778256 144 H 15.505049 5.328224 2.261247 145 H 13.942682 6.217569 2.288003 146 H 17.706092 11.904472 4.863583 147 H 18.468017 10.345538 4.391168 148 H 17.532996 10.466471 5.924742 149 H 9.344326 6.694736 1.035092 150 H 9.382131 8.459718 1.371674 151 H 8.616082 7.345647 2.542686 152 H 12.719179 2.237133 3.216883 153 H 12.742097 1.411026 4.808325 154 H 13.453197 3.050370 4.646200 155 H 9.835022 1.782279 10.803191 156 H 10.162049 0.959765 9.245083 157 H 8.931912 2.265412 9.318173 158 H 12.150573 7.925199 11.463793 159 H 11.657155 7.114566 12.987652 160 H 11.066866 8.768785 12.608447 ---------------------------------------------------------------------- Energy is -20.841124093 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.130 4.544 Dihedral: 7 39 9 40 -5.141 -5.496 Dihedral: 40 9 31 10 5.526 5.258 Dihedral: 10 31 23 28 -5.114 -5.341 Dihedral: 28 23 12 14 5.472 4.829 Dihedral: 14 12 6 13 -4.938 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 328 -18979.0235341 -0.0000682 0.000814 0.016226 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624020Ha -20.4416102Ha 1.47E-02 306.1m 1 Ef -18978.617238Ha -20.4348275Ha 1.14E-02 306.1m 2 Ef -18978.624974Ha -20.4425638Ha 2.52E-03 306.2m 3 Ef -18978.624266Ha -20.4418556Ha 1.23E-03 306.2m 4 Ef -18978.624154Ha -20.4417444Ha 8.35E-04 306.3m 5 Ef -18978.624116Ha -20.4417064Ha 5.73E-04 306.3m 6 Ef -18978.624115Ha -20.4417045Ha 9.13E-05 306.3m 7 Ef -18978.624135Ha -20.4417254Ha 3.87E-05 306.4m 8 Ef -18978.624140Ha -20.4417296Ha 1.85E-05 306.4m 9 Ef -18978.624141Ha -20.4417311Ha 1.06E-05 306.5m 10 Ef -18978.624142Ha -20.4417322Ha 5.98E-06 306.5m 11 Ef -18978.624143Ha -20.4417332Ha 2.44E-06 306.6m 12 Ef -18978.624144Ha -20.4417337Ha 1.02E-06 306.6m 13 Ef -18978.624144Ha -20.4417338Ha 6.12E-07 306.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16998Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11654Ha -3.171eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.667650 21.005714 17.696408 0.000473 0.000070 0.000364 df S 14.193078 21.736694 21.501779 -0.000090 0.000301 -0.000502 df Au 15.843135 18.741626 8.806685 -0.000235 -0.000358 0.000317 df S 13.643064 19.752400 4.897660 0.000301 0.000455 -0.000234 df Au 18.057426 24.252178 13.265982 -0.000193 -0.000183 -0.000099 df Au 21.882127 26.619050 16.100010 -0.000821 0.001601 0.000342 df Au 13.677679 25.255041 10.429323 0.000488 0.000905 0.000444 df Au 14.676331 15.433910 13.199961 -0.000029 0.000117 -0.000363 df Au 10.735772 17.598181 16.005558 0.000565 -0.000990 0.000351 df Au 16.066161 11.180244 10.356025 -0.001120 0.000092 -0.000426 df Au 23.388955 22.530855 13.301580 0.000136 -0.000296 0.000243 df Au 27.347011 20.266564 15.865723 -0.001114 0.001354 -0.000191 df Au 22.007184 26.876136 10.731940 0.000764 -0.000792 -0.000372 df Au 27.083969 20.262338 10.470705 0.000891 -0.001494 -0.000460 df Au 13.550081 20.924621 13.235507 -0.000018 0.000537 0.000000 df S 7.572054 15.866793 18.803978 0.000106 -0.000227 -0.000390 df S 30.423171 19.656478 7.424165 0.000113 -0.000052 0.000343 df Au 24.029149 16.965949 13.272548 0.000271 0.000380 -0.000018 df Au 21.854214 19.720412 17.715572 -0.000011 0.000500 0.000208 df S 23.680327 21.441366 21.572028 0.000024 -0.000131 -0.000166 df Au 20.358378 21.640627 8.848696 0.000000 0.000169 -0.000268 df S 22.373704 23.130956 5.000515 -0.000245 -0.000041 0.000585 df Au 24.086070 12.439403 16.049957 0.001615 0.000153 -0.000257 df S 21.041077 30.824587 8.643625 0.000572 0.000062 -0.000059 df S 21.867112 29.974805 19.164211 0.000016 -0.000070 0.000044 df Au 19.843038 13.239990 13.215818 0.000059 0.000212 0.000101 df S 26.968833 10.694487 19.116502 -0.000205 0.000307 0.000296 df Au 24.316178 12.281355 10.681747 -0.001119 -0.000036 -0.000247 df S 28.186393 11.153593 8.550931 -0.000381 -0.000225 -0.000222 df S 30.978788 18.530014 18.037567 0.000049 -0.000327 0.000305 df Au 15.930658 10.865341 15.737463 0.001414 -0.000328 0.000126 df S 12.567225 8.601512 17.837005 0.000301 0.000106 -0.000006 df S 13.736729 8.606040 7.405424 -0.000375 -0.000536 0.000481 df S 12.573249 28.494697 7.428133 0.000028 0.000075 -0.000226 df Au 18.118053 15.850017 17.675121 -0.000019 -0.000044 0.000070 df S 18.593607 13.412506 21.538301 -0.000280 -0.000088 -0.000369 df Au 20.600401 16.284851 8.780725 -0.000302 -0.000369 -0.000422 df S 20.917043 13.771825 4.939808 0.000249 -0.000016 0.000357 df Au 13.494461 25.478024 15.795147 -0.000323 -0.001797 -0.000324 df Au 10.474627 17.573743 10.631371 0.000104 0.000592 0.000340 df S 7.507708 14.805321 8.542449 -0.000247 -0.000222 -0.000081 df S 13.092079 29.485980 17.959475 -0.000318 0.000546 -0.000354 df Au 9.998904 12.205401 18.164722 -0.000297 0.000365 -0.000092 df Au 10.597086 11.649682 8.135532 -0.000106 -0.000052 -0.000147 df Au 17.492713 29.802392 18.422227 -0.000051 0.000245 -0.000003 df Au 16.773208 29.696221 8.193032 -0.000283 -0.000350 0.000277 df Au 29.029426 14.560194 18.406274 -0.000207 -0.000377 -0.000131 df Au 29.413736 15.398825 8.137545 0.000448 0.000139 -0.000029 df Au 20.749726 9.894978 7.118972 0.000147 -0.000288 0.000063 df S 20.786600 5.800505 8.870664 0.000141 0.000035 -0.000201 df Au 20.959896 6.305815 13.270502 0.000188 -0.000217 0.000007 df Au 19.983878 9.766833 19.407328 -0.000040 -0.000170 -0.000052 df S 21.245407 5.869938 17.671276 0.000276 0.000534 0.000392 df Au 25.801072 24.987658 7.127685 -0.000179 -0.000023 -0.000276 df S 29.333394 27.080204 8.852196 -0.000159 -0.000053 -0.000401 df Au 28.804913 26.918193 13.254136 -0.000091 -0.000047 0.000496 df Au 26.208694 24.401742 19.411588 0.000118 0.000100 0.000110 df S 28.975600 27.414450 17.649020 -0.000007 -0.000150 -0.000514 df Au 10.316661 21.814072 7.008498 0.000121 0.000008 -0.000026 df S 6.721903 23.854978 8.675934 -0.000363 -0.000003 0.000126 df Au 6.990837 23.413601 13.068996 -0.000164 0.000101 -0.000558 df Au 10.405586 22.403605 19.263084 0.000459 -0.000095 0.000100 df S 6.432092 23.329088 17.464799 -0.000057 0.000367 0.000278 df Au 18.922434 18.866636 13.256133 -0.000124 -0.000034 0.000255 df C 7.045832 15.783430 5.238224 -0.000030 -0.000003 0.000286 df C 12.968410 5.833051 9.347041 0.000288 0.000989 -0.000975 df C 4.769196 15.658999 16.758217 -0.000163 0.000179 0.000267 df C 13.420081 8.012889 21.157170 0.000017 -0.000094 -0.000093 df C 5.820358 26.667542 18.193599 0.000087 0.000360 0.000115 df C 4.025340 21.821890 7.876471 -0.000014 -0.000251 -0.000060 df C 15.490216 22.297980 3.441338 0.000103 -0.000078 0.000190 df C 13.816236 18.609021 22.955988 0.000005 -0.000330 0.000202 df C 12.068843 28.940079 21.239333 -0.000237 0.000149 0.000048 df C 23.134463 32.653903 17.346838 0.000405 0.000197 0.000166 df C 22.131142 30.761818 5.341376 0.000240 0.000119 0.000042 df C 10.519214 30.579195 9.302028 0.000162 -0.000314 -0.000435 df C 23.705070 20.276503 3.547709 -0.000061 0.000308 0.000151 df C 28.840856 30.457891 8.197450 -0.000243 0.000544 -0.000119 df C 32.183469 26.318591 18.414632 0.000071 -0.000170 0.000059 df C 21.109930 23.307366 22.970889 -0.000361 0.000081 -0.000030 df C 31.030327 19.617657 21.343474 0.000572 0.000089 0.000019 df C 28.613964 8.248006 17.270290 -0.000138 -0.000044 0.000175 df C 27.485042 10.299543 5.257055 0.000092 0.000127 0.000769 df C 33.274501 20.428201 9.247548 -0.000421 -0.000062 -0.000544 df C 17.807331 14.089825 3.438538 -0.000384 0.000017 -0.000249 df C 23.920089 4.500891 8.132376 -0.000159 0.000061 0.000008 df C 18.688052 3.618848 18.359480 -0.000231 -0.000130 0.000128 df C 21.437274 14.725590 23.027648 -0.000142 0.000008 -0.000004 df H 6.051110 14.240535 4.274474 0.000100 -0.000039 0.000351 df H 8.844901 16.172268 4.295213 -0.000310 0.000197 -0.000306 df H 5.876574 17.491119 5.224202 0.000246 -0.000273 -0.000062 df H 12.476970 6.370785 11.285414 0.000059 -0.000067 0.000107 df H 14.654674 4.625286 9.360574 0.000074 0.000030 -0.000144 df H 11.384691 4.829344 8.460218 -0.000066 -0.000243 0.000340 df H 3.471675 14.275518 17.594276 0.000195 0.000099 0.000044 df H 5.267344 15.098745 14.828227 -0.000147 -0.000060 -0.000003 df H 3.894363 17.539174 16.745219 -0.000307 0.000207 0.000122 df H 15.027389 6.708084 21.192398 -0.000026 0.000250 0.000063 df H 11.775290 7.141461 22.074311 -0.000083 -0.000222 0.000029 df H 13.940435 9.762443 22.132709 -0.000206 0.000206 0.000479 df H 5.667887 26.847904 20.253013 0.000038 -0.000088 -0.000275 df H 4.015336 27.182530 17.312377 0.000068 -0.000108 -0.000033 df H 7.331746 27.880113 17.465822 -0.000210 -0.000164 -0.000151 df H 4.280815 19.913125 8.633872 -0.000033 0.000148 -0.000151 df H 3.857788 21.770172 5.810923 0.000077 0.000027 0.000254 df H 2.326027 22.681313 8.696241 0.000219 -0.000179 0.000025 df H 14.364159 23.078073 1.886748 0.000034 -0.000432 0.000478 df H 17.239558 21.465473 2.704295 -0.000115 0.000232 -0.000063 df H 15.962532 23.784057 4.800690 0.000192 0.000025 -0.000338 df H 15.652835 18.037651 23.727694 -0.000116 -0.000036 -0.000043 df H 13.186193 17.199863 21.577063 -0.000214 0.000035 0.000083 df H 12.426805 18.789381 24.484223 0.000102 0.000140 -0.000024 df H 13.213854 27.483503 22.158993 -0.000227 -0.000093 -0.000005 df H 10.089967 28.335031 21.214003 0.000707 -0.000091 0.000256 df H 12.243498 30.739309 22.255890 -0.000146 -0.000105 -0.000124 df H 22.352684 32.704709 15.432020 0.000256 -0.000091 0.000296 df H 25.191945 32.409377 17.262574 0.000001 -0.000074 -0.000152 df H 22.653260 34.390733 18.368718 -0.000263 -0.000667 0.000129 df H 21.207288 32.329908 4.345302 -0.000083 -0.000002 -0.000210 df H 21.656595 28.966890 4.426645 -0.000797 -0.000190 -0.000126 df H 24.183446 31.043024 5.335921 -0.000003 0.000467 0.000266 df H 8.656122 29.670845 9.374586 -0.000137 -0.000283 -0.000124 df H 10.386589 32.402319 8.321226 -0.000111 0.000036 -0.000128 df H 11.250904 30.849324 11.220019 0.000069 0.000234 0.000184 df H 24.888992 20.868494 1.951665 -0.000023 0.000059 -0.000106 df H 22.129531 19.108743 2.876271 0.000051 -0.000214 0.000105 df H 24.826516 19.188821 4.905710 0.000194 0.000059 0.000180 df H 28.899160 30.730790 6.143743 -0.000182 0.000172 0.000392 df H 30.396148 31.501091 9.086226 -0.000147 -0.000165 -0.000030 df H 27.032234 31.106621 8.965698 0.000263 0.000031 -0.000158 df H 33.528028 27.608191 17.503202 0.000163 -0.000074 -0.000040 df H 32.492061 24.388211 17.734003 0.000012 0.000084 -0.000001 df H 32.419571 26.414044 20.473123 0.000394 0.000059 0.000065 df H 19.740330 21.985395 23.789160 0.000081 0.000450 -0.000030 df H 20.163901 24.475080 21.549791 0.000051 -0.000307 0.000175 df H 21.923781 24.500686 24.456529 -0.000134 -0.000378 -0.000170 df H 31.525203 21.629725 21.364543 -0.000012 0.000107 0.000337 df H 32.484384 18.520008 22.336696 0.000210 -0.000042 0.000274 df H 29.190147 19.348698 22.250351 -0.000227 -0.000238 -0.000049 df H 29.002753 8.879247 15.336578 0.000120 -0.000139 -0.000442 df H 27.364495 6.592490 17.234170 -0.000209 -0.000146 0.000153 df H 30.384741 7.785160 18.245344 0.000021 0.000009 0.000118 df H 26.451910 8.504423 5.251430 -0.000084 0.000317 -0.000230 df H 29.293653 10.075238 4.266481 -0.000151 0.000006 -0.000097 df H 26.336630 11.747295 4.327541 0.000050 0.000003 -0.000003 df H 33.463427 22.493388 9.202774 -0.000042 0.000052 -0.000292 df H 34.902244 19.546591 8.312575 -0.000087 0.000166 -0.000080 df H 33.129274 19.773724 11.205704 0.000047 0.000167 0.000007 df H 17.650174 12.646042 1.961339 -0.000134 0.000396 0.000252 df H 17.716445 15.979854 2.595594 0.000289 -0.000513 0.000204 df H 16.278806 13.873961 4.814238 0.000534 0.000018 -0.000202 df H 24.036659 4.232023 6.078822 0.000388 -0.000259 -0.000135 df H 24.078884 2.666209 9.084990 -0.000114 0.000306 0.000058 df H 25.422262 5.765774 8.784579 -0.000202 0.000113 -0.000184 df H 18.580287 3.371595 20.415999 -0.000129 -0.000548 0.000095 df H 19.196659 1.814422 17.472591 0.000017 0.000023 -0.000020 df H 16.877614 4.284972 17.605673 -0.000140 0.000032 -0.000206 df H 22.968021 14.972165 21.657801 -0.000084 -0.000183 0.000132 df H 22.036317 13.440582 24.538946 0.000214 0.000377 -0.000093 df H 20.924609 16.568238 23.825990 -0.000159 -0.000328 -0.000070 df binding energy -20.8411841Ha -567.11772eV -13078.302kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.8286293Ha Electrostatic = 2.7430144Ha Exchange-correlation = 7.3379588Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3994503Ha ===================== Total DFT-D energy = -18979.0235941Ha Total Energy Binding E Time Iter Ef -18979.023594Ha -20.8411841Ha 306.9m 15 Df binding energy extrapolated to T=0K -20.8411841 Ha -567.11772 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 329 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.820140 11.115745 9.364536 2 S 7.510654 11.502563 11.378251 3 Au 8.383826 9.917642 4.660297 4 S 7.219599 10.452520 2.591730 5 Au 9.555579 12.833700 7.020055 6 Au 11.579523 14.086195 8.519759 7 Au 7.237916 13.364392 5.518960 8 Au 7.766380 8.167273 6.985118 9 Au 5.681126 9.312556 8.469776 10 Au 8.501846 5.916330 5.480172 11 Au 12.376902 11.922815 7.038893 12 Au 14.471415 10.724604 8.395779 13 Au 11.645700 14.222239 5.679098 14 Au 14.332219 10.722368 5.540858 15 Au 7.170394 11.072833 7.003929 16 S 4.006958 8.396345 9.950636 17 S 16.099249 10.401760 3.928699 18 Au 12.715678 8.977993 7.023530 19 Au 11.564752 10.435592 9.374677 20 S 12.531089 11.346282 11.415426 21 Au 10.773190 11.451727 4.682528 22 S 11.839654 12.240375 2.646159 23 Au 12.745800 6.582649 8.493272 24 S 11.134458 16.311669 4.574009 25 S 11.571577 15.861984 10.141264 26 Au 10.500483 7.006301 6.993510 27 S 14.271292 5.659279 10.116017 28 Au 12.867567 6.499013 5.652537 29 S 14.915597 5.902227 4.524958 30 S 16.393268 9.805661 9.545069 31 Au 8.430141 5.749691 8.327907 32 S 6.650289 4.551724 9.438937 33 S 7.269164 4.554120 3.918782 34 S 6.653477 15.078744 3.930799 35 Au 9.587661 8.387468 9.353271 36 S 9.839313 7.097593 11.397578 37 Au 10.901263 8.617572 4.646559 38 S 11.068823 7.287736 2.614034 39 Au 7.140961 13.482390 8.358432 40 Au 5.542934 9.299624 5.625879 41 S 3.972908 7.834639 4.520469 42 S 6.928030 15.603309 9.503745 43 Au 5.291192 6.458820 9.612357 44 Au 5.607737 6.164746 4.305138 45 Au 9.256745 15.770747 9.748623 46 Au 8.875999 15.714563 4.335566 47 Au 15.361711 7.704923 9.740181 48 Au 15.565079 8.148707 4.306203 49 Au 10.980282 5.236197 3.767198 50 S 10.999795 3.069495 4.694153 51 Au 11.091499 3.336893 7.022447 52 Au 10.575013 5.168385 10.269916 53 S 11.242585 3.106237 9.351237 54 Au 13.653339 13.222899 3.771808 55 S 15.522563 14.330227 4.684381 56 Au 15.242903 14.244495 7.013787 57 Au 13.869043 12.912846 10.272170 58 S 15.333227 14.507102 9.339459 59 Au 5.459342 11.543510 3.708737 60 S 3.557078 12.623511 4.591107 61 Au 3.699392 12.389944 6.915815 62 Au 5.506399 11.855477 10.193585 63 S 3.403717 12.345222 9.241973 64 Au 10.013321 9.983794 7.014844 65 C 3.728494 8.352232 2.771949 66 C 6.862587 3.086718 4.946241 67 C 2.523750 8.286385 8.868067 68 C 7.101601 4.240238 11.195892 69 C 3.080001 14.111856 9.627638 70 C 2.130118 11.547647 4.168049 71 C 8.197070 11.799583 1.821077 72 C 7.311237 9.847470 12.147786 73 C 6.386557 15.314430 11.239371 74 C 12.242231 17.279701 9.179552 75 C 11.711296 16.278453 2.826535 76 C 5.566529 16.181813 4.922421 77 C 12.544183 10.729863 1.877367 78 C 15.261924 16.117622 4.337904 79 C 17.030758 13.927199 9.744604 80 C 11.170894 12.333727 12.155671 81 C 16.420542 10.381217 11.294480 82 C 15.141858 4.364657 9.139044 83 C 14.544458 5.450283 2.781914 84 C 17.608107 10.810138 4.893591 85 C 9.423234 7.456014 1.819596 86 C 12.657966 2.381769 4.303468 87 C 9.889291 1.915012 9.715418 88 C 11.344117 7.792447 12.185707 89 H 3.202110 7.535767 2.261954 90 H 4.680520 8.557996 2.272929 91 H 3.109749 9.255901 2.764529 92 H 6.602528 3.371274 5.971984 93 H 7.754920 2.447596 4.953402 94 H 6.024519 2.555579 4.476954 95 H 1.837131 7.554279 9.310490 96 H 2.787358 7.989912 7.846760 97 H 2.060808 9.281331 8.861188 98 H 7.952152 3.549765 11.214534 99 H 6.231215 3.779098 11.681222 100 H 7.376960 5.166062 11.712125 101 H 2.999316 14.207299 10.717433 102 H 2.124824 14.384375 9.161315 103 H 3.879793 14.753521 9.242515 104 H 2.265310 10.537572 4.568848 105 H 2.041454 11.520279 3.075008 106 H 1.230880 12.002434 4.601853 107 H 7.601186 12.212390 0.998424 108 H 9.122781 11.359039 1.431051 109 H 8.447008 12.585981 2.540416 110 H 8.283123 9.545114 12.556155 111 H 6.977833 9.101776 11.418090 112 H 6.575982 9.942912 12.956493 113 H 6.992471 14.543644 11.726034 114 H 5.339381 14.994253 11.225967 115 H 6.478980 16.266542 11.777310 116 H 11.828531 17.306587 8.166273 117 H 13.331003 17.150304 9.134961 118 H 11.987589 18.198792 9.720307 119 H 11.222413 17.108250 2.299435 120 H 11.460176 15.328618 2.342480 121 H 12.797328 16.427261 2.823648 122 H 4.580622 15.701135 4.960817 123 H 5.496346 17.146569 4.403403 124 H 5.953722 16.324759 5.937378 125 H 13.170687 11.043132 1.032776 126 H 11.710444 10.111911 1.522057 127 H 13.137627 10.154287 2.595990 128 H 15.292777 16.262034 3.251129 129 H 16.084949 16.669659 4.808223 130 H 14.304842 16.460915 4.744443 131 H 17.742268 14.609626 9.262295 132 H 17.194058 12.905685 9.384430 133 H 17.155698 13.977710 10.833910 134 H 10.446133 11.634170 12.588681 135 H 10.670277 12.951655 11.403658 136 H 11.601565 12.965205 12.941838 137 H 16.682419 11.445957 11.305630 138 H 17.189996 9.800366 11.820070 139 H 15.446761 10.238890 11.774379 140 H 15.347596 4.698695 8.115768 141 H 14.480667 3.488596 9.119930 142 H 16.078913 4.119729 9.655020 143 H 13.997748 4.500347 2.778937 144 H 15.501534 5.331586 2.257725 145 H 13.936745 6.216401 2.290036 146 H 17.708083 11.902988 4.869899 147 H 18.469472 10.343610 4.398825 148 H 17.531257 10.463804 5.929803 149 H 9.340070 6.691997 1.037896 150 H 9.375139 8.456175 1.373529 151 H 8.614373 7.341784 2.547585 152 H 12.719652 2.239490 3.216774 153 H 12.741996 1.410897 4.807570 154 H 13.452882 3.051116 4.648599 155 H 9.832265 1.784171 10.803681 156 H 10.158434 0.960151 9.246097 157 H 8.931249 2.267509 9.316521 158 H 12.154153 7.922929 11.460815 159 H 11.661117 7.112450 12.985451 160 H 11.072826 8.767534 12.608171 ---------------------------------------------------------------------- Energy is -20.841184095 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.156 4.544 Dihedral: 7 39 9 40 -5.170 -5.496 Dihedral: 40 9 31 10 5.547 5.258 Dihedral: 10 31 23 28 -5.133 -5.341 Dihedral: 28 23 12 14 5.473 4.829 Dihedral: 14 12 6 13 -4.944 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 329 -18979.0235941 -0.0000600 0.000989 0.024518 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623973Ha -20.4415632Ha 1.47E-02 307.0m 1 Ef -18978.617199Ha -20.4347885Ha 1.14E-02 307.1m 2 Ef -18978.624944Ha -20.4425342Ha 2.51E-03 307.1m 3 Ef -18978.624248Ha -20.4418381Ha 1.24E-03 307.2m 4 Ef -18978.624135Ha -20.4417252Ha 8.45E-04 307.2m 5 Ef -18978.624095Ha -20.4416853Ha 5.76E-04 307.3m 6 Ef -18978.624092Ha -20.4416815Ha 9.14E-05 307.3m 7 Ef -18978.624112Ha -20.4417020Ha 3.86E-05 307.4m 8 Ef -18978.624116Ha -20.4417062Ha 1.85E-05 307.4m 9 Ef -18978.624118Ha -20.4417077Ha 1.06E-05 307.5m 10 Ef -18978.624119Ha -20.4417087Ha 5.95E-06 307.5m 11 Ef -18978.624120Ha -20.4417097Ha 2.45E-06 307.5m 12 Ef -18978.624120Ha -20.4417102Ha 1.02E-06 307.6m 13 Ef -18978.624120Ha -20.4417104Ha 6.13E-07 307.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16997Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11656Ha -3.172eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.665217 21.004942 17.697802 0.000427 0.000052 0.000415 df S 14.188276 21.728552 21.502865 -0.000055 0.000044 -0.000417 df Au 15.840632 18.745014 8.805320 -0.000242 -0.000320 0.000266 df S 13.644518 19.762724 4.895679 0.000232 0.000533 -0.000155 df Au 18.058901 24.251120 13.264316 -0.000059 -0.000253 -0.000180 df Au 21.884447 26.619464 16.095191 -0.000829 0.001552 0.000290 df Au 13.676727 25.253765 10.431795 0.000511 0.000837 0.000465 df Au 14.676518 15.433320 13.199246 -0.000007 0.000048 -0.000330 df Au 10.735630 17.598499 16.004650 0.000720 -0.000857 0.000221 df Au 16.065978 11.177667 10.357554 -0.001111 0.000058 -0.000367 df Au 23.389274 22.528489 13.300689 0.000014 -0.000375 0.000356 df Au 27.346780 20.266013 15.867928 -0.000937 0.001328 -0.000135 df Au 22.008769 26.876288 10.729036 0.000778 -0.000605 -0.000442 df Au 27.088143 20.256574 10.472587 0.000927 -0.001598 -0.000434 df Au 13.550484 20.923077 13.237151 -0.000014 0.000421 0.000067 df S 7.564998 15.863053 18.796364 0.000226 -0.000288 -0.000182 df S 30.434845 19.657817 7.429814 0.000353 -0.000107 0.000301 df Au 24.026274 16.965959 13.270586 0.000139 0.000395 -0.000134 df Au 21.853696 19.722202 17.716318 -0.000018 0.000396 0.000188 df S 23.671487 21.453595 21.572112 0.000145 -0.000013 -0.000248 df Au 20.358688 21.639795 8.848834 -0.000084 0.000129 -0.000149 df S 22.379034 23.124358 5.000445 -0.000214 -0.000057 0.000536 df Au 24.083193 12.438775 16.050673 0.001466 0.000157 -0.000369 df S 21.040893 30.822613 8.640342 0.000202 -0.000048 0.000112 df S 21.866473 29.981330 19.152911 -0.000049 -0.000198 0.000107 df Au 19.842533 13.240758 13.216836 0.000082 0.000289 0.000219 df S 26.973015 10.690817 19.111745 -0.000249 0.000164 0.000483 df Au 24.317487 12.280281 10.682800 -0.001113 -0.000049 -0.000196 df S 28.186899 11.154634 8.546271 -0.000311 -0.000402 -0.000161 df S 30.976361 18.533465 18.042685 0.000029 0.000093 0.000713 df Au 15.930522 10.864215 15.736436 0.001361 -0.000359 0.000016 df S 12.569772 8.602095 17.840394 0.000264 0.000077 -0.000277 df S 13.734666 8.599073 7.410834 -0.000422 -0.000350 0.000288 df S 12.571162 28.501868 7.439988 0.000114 0.000190 -0.000246 df Au 18.122342 15.850961 17.674981 0.000049 0.000018 0.000014 df S 18.602840 13.413029 21.538177 -0.000194 0.000019 -0.000138 df Au 20.595988 16.283815 8.781831 -0.000312 -0.000353 -0.000324 df S 20.907701 13.770725 4.940323 0.000175 -0.000033 0.000282 df Au 13.494600 25.478533 15.796992 -0.000389 -0.001623 -0.000308 df Au 10.471148 17.574838 10.631238 -0.000064 0.000613 0.000315 df S 7.509107 14.804326 8.539473 -0.000332 -0.000100 0.000098 df S 13.090854 29.483622 17.964662 -0.000203 0.000530 -0.000341 df Au 9.997579 12.204960 18.161477 -0.000320 0.000443 -0.000093 df Au 10.597070 11.643659 8.137489 0.000094 -0.000283 -0.000186 df Au 17.491617 29.805660 18.414449 -0.000124 0.000254 -0.000102 df Au 16.772596 29.701078 8.200808 -0.000062 -0.000282 0.000381 df Au 29.030818 14.560554 18.405893 -0.000139 -0.000224 -0.000049 df Au 29.417762 15.401092 8.138913 0.000452 0.000328 0.000003 df Au 20.746473 9.894601 7.121952 0.000040 -0.000260 0.000079 df S 20.790473 5.799130 8.871850 0.000175 0.000034 -0.000232 df Au 20.959433 6.300454 13.271707 0.000172 -0.000246 0.000089 df Au 19.988661 9.765034 19.405106 0.000072 -0.000233 -0.000087 df S 21.241809 5.863749 17.671185 0.000219 0.000453 0.000299 df Au 25.803545 24.986029 7.127146 -0.000256 -0.000085 -0.000349 df S 29.332579 27.084153 8.853932 -0.000182 -0.000071 -0.000068 df Au 28.805331 26.917952 13.253104 -0.000105 -0.000116 0.000125 df Au 26.207011 24.405776 19.411690 0.000111 0.000058 0.000119 df S 28.979168 27.412778 17.649851 -0.000080 -0.000185 -0.000319 df Au 10.316070 21.815741 7.008154 0.000163 -0.000041 -0.000071 df S 6.720764 23.851610 8.678064 -0.000330 -0.000034 0.000089 df Au 6.992343 23.412174 13.071955 -0.000107 0.000051 -0.000343 df Au 10.400881 22.401424 19.265300 0.000184 -0.000086 0.000067 df S 6.431948 23.332529 17.466140 0.000183 0.000082 0.000113 df Au 18.922484 18.868497 13.255681 0.000036 0.000082 0.000169 df C 7.056341 15.781361 5.232465 -0.000005 -0.000366 0.000066 df C 12.968025 5.830471 9.361784 0.000291 0.000904 -0.000783 df C 4.767436 15.655389 16.739928 -0.000374 0.000281 0.000013 df C 13.424136 8.020382 21.163524 0.000005 -0.000093 0.000452 df C 5.827029 26.674402 18.193982 0.000015 0.000571 0.000130 df C 4.025024 21.817263 7.879060 0.000053 -0.000223 -0.000044 df C 15.491945 22.312022 3.446965 -0.000054 -0.000030 0.000395 df C 13.810995 18.598983 22.948163 -0.000030 0.000078 -0.000198 df C 12.074991 28.932764 21.246227 -0.000484 0.000158 0.000255 df C 23.132462 32.657730 17.328540 0.000406 0.000079 0.000000 df C 22.127467 30.751602 5.334977 0.000270 -0.000024 -0.000589 df C 10.516911 30.581958 9.318975 0.000047 -0.000448 -0.000343 df C 23.712134 20.269447 3.550185 -0.000022 0.000089 0.000512 df C 28.838669 30.462565 8.198442 -0.000206 0.000789 -0.000118 df C 32.187055 26.314264 18.414548 0.000275 -0.000216 -0.000007 df C 21.098757 23.323121 22.964434 -0.000555 0.000380 0.000009 df C 31.023612 19.613094 21.347257 0.000595 -0.000403 -0.000654 df C 28.614128 8.249708 17.253194 -0.000205 -0.000202 -0.000024 df C 27.479426 10.306256 5.251836 0.000274 0.000386 0.000751 df C 33.277885 20.426834 9.265090 -0.000947 0.000005 -0.000626 df C 17.794948 14.083427 3.445251 -0.000479 -0.000049 -0.000058 df C 23.926338 4.504170 8.135174 -0.000184 0.000272 0.000116 df C 18.677946 3.620333 18.358727 -0.000353 -0.000101 0.000208 df C 21.448947 14.723342 23.022050 -0.000489 -0.000170 -0.000480 df H 6.058703 14.241122 4.267638 0.000044 -0.000028 0.000354 df H 8.859744 16.165458 4.295148 -0.000152 0.000274 -0.000261 df H 5.892334 17.493642 5.215853 0.000089 -0.000012 -0.000037 df H 12.474466 6.373426 11.298450 0.000125 -0.000048 0.000235 df H 14.657350 4.627038 9.381324 0.000120 0.000078 -0.000114 df H 11.387575 4.821261 8.474054 -0.000223 -0.000307 0.000150 df H 3.465975 14.272795 17.573143 0.000037 -0.000095 0.000183 df H 5.274317 15.093563 14.812570 -0.000032 -0.000069 -0.000012 df H 3.895197 17.536909 16.722794 -0.000284 0.000295 0.000113 df H 15.027594 6.711156 21.199556 -0.000068 0.000249 0.000037 df H 11.777649 7.155504 22.081814 0.000084 -0.000136 -0.000146 df H 13.949792 9.771236 22.132964 -0.000212 0.000089 0.000395 df H 5.675618 26.856078 20.253531 0.000047 -0.000040 -0.000213 df H 4.022849 27.192572 17.312973 0.000055 -0.000114 -0.000013 df H 7.341588 27.882933 17.465640 -0.000170 -0.000129 -0.000141 df H 4.281256 19.908119 8.636003 -0.000019 0.000065 -0.000123 df H 3.855621 21.765888 5.813381 0.000023 0.000021 0.000173 df H 2.325844 22.676712 8.699474 0.000187 -0.000120 0.000016 df H 14.368276 23.098583 1.893963 0.000195 -0.000455 0.000388 df H 17.239492 21.480136 2.704778 -0.000167 0.000259 -0.000154 df H 15.967406 23.792953 4.810491 0.000203 -0.000004 -0.000381 df H 15.647436 18.026130 23.720928 0.000039 -0.000045 0.000112 df H 13.182233 17.193050 21.564796 -0.000270 -0.000014 -0.000025 df H 12.421066 18.772682 24.477802 0.000018 0.000071 0.000219 df H 13.221651 27.475163 22.161210 -0.000270 0.000099 -0.000032 df H 10.096210 28.329238 21.223206 0.000865 -0.000046 0.000192 df H 12.255024 30.728980 22.265580 -0.000064 -0.000366 -0.000206 df H 22.341826 32.706742 15.416929 0.000097 -0.000149 0.000174 df H 25.189817 32.409418 17.238056 0.000223 -0.000105 -0.000094 df H 22.658763 34.397374 18.351625 -0.000279 -0.000322 0.000340 df H 21.208262 32.322098 4.340205 0.000092 -0.000169 -0.000016 df H 21.643202 28.957380 4.425747 -0.000837 -0.000014 0.000081 df H 24.180544 31.026667 5.327562 -0.000014 0.000576 0.000288 df H 8.653909 29.673023 9.393736 -0.000239 -0.000289 -0.000073 df H 10.383621 32.405630 8.338133 -0.000045 0.000162 -0.000314 df H 11.251957 30.850520 11.236072 0.000123 0.000190 0.000232 df H 24.894649 20.863104 1.952673 0.000048 0.000197 -0.000352 df H 22.136226 19.102312 2.877890 -0.000039 -0.000158 0.000007 df H 24.834629 19.183490 4.908485 0.000203 0.000112 0.000179 df H 28.896332 30.735019 6.144525 -0.000257 0.000172 0.000329 df H 30.392269 31.506943 9.088678 -0.000175 -0.000145 0.000025 df H 27.029317 31.108774 8.965899 0.000395 -0.000058 -0.000215 df H 33.531589 27.602624 17.501046 0.000159 -0.000011 -0.000116 df H 32.492541 24.383031 17.735418 -0.000031 0.000122 0.000051 df H 32.422635 26.410121 20.473302 0.000329 0.000014 0.000160 df H 19.727414 22.001898 23.780555 0.000116 0.000488 -0.000067 df H 20.155586 24.490052 21.541306 0.000042 -0.000417 0.000244 df H 21.912262 24.514354 24.451469 -0.000105 -0.000527 -0.000202 df H 31.521229 21.625210 21.371280 0.000086 0.000295 0.000246 df H 32.476022 18.514192 22.342455 0.000311 -0.000061 0.000372 df H 29.181919 19.345563 22.253618 -0.000473 -0.000277 0.000118 df H 28.994888 8.886661 15.319812 0.000104 -0.000124 -0.000431 df H 27.364668 6.594538 17.218190 -0.000211 -0.000032 0.000186 df H 30.389164 7.785977 18.220860 0.000137 0.000007 0.000196 df H 26.450700 8.507684 5.245678 -0.000197 0.000087 -0.000235 df H 29.285057 10.087570 4.254435 -0.000196 -0.000053 -0.000171 df H 26.324477 11.752509 4.327760 0.000017 0.000012 -0.000038 df H 33.469226 22.492501 9.223343 0.000032 0.000248 -0.000324 df H 34.910627 19.545391 8.336157 0.000196 0.000020 -0.000220 df H 33.125085 19.769625 11.222402 0.000049 0.000065 0.000200 df H 17.639095 12.639496 1.968014 -0.000045 0.000445 0.000191 df H 17.697744 15.972775 2.600783 0.000265 -0.000501 0.000088 df H 16.270760 13.864704 4.824811 0.000659 0.000025 -0.000184 df H 24.042183 4.238201 6.080465 0.000268 -0.000269 -0.000391 df H 24.086547 2.667283 9.085466 -0.000082 -0.000001 0.000203 df H 25.427356 5.769898 8.789958 -0.000075 0.000197 -0.000084 df H 18.568768 3.375875 20.415292 -0.000052 -0.000486 0.000058 df H 19.181797 1.813991 17.472996 -0.000031 0.000042 -0.000076 df H 16.870732 4.290359 17.601629 0.000010 -0.000033 -0.000252 df H 22.979049 14.969311 21.650197 0.000123 -0.000148 -0.000036 df H 22.048925 13.436671 24.533181 0.000268 0.000159 0.000218 df H 20.940516 16.566859 23.824284 -0.000210 -0.000014 0.000160 df binding energy -20.8412510Ha -567.11954eV -13078.344kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.8616752Ha Electrostatic = 2.7774813Ha Exchange-correlation = 7.3365613Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3995406Ha ===================== Total DFT-D energy = -18979.0236610Ha Total Energy Binding E Time Iter Ef -18979.023661Ha -20.8412510Ha 307.9m 15 Df binding energy extrapolated to T=0K -20.8412510 Ha -567.11954 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 330 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.818853 11.115336 9.365274 2 S 7.508112 11.498254 11.378826 3 Au 8.382501 9.919434 4.659575 4 S 7.220368 10.457983 2.590682 5 Au 9.556359 12.833140 7.019174 6 Au 11.580750 14.086414 8.517208 7 Au 7.237412 13.363717 5.520268 8 Au 7.766479 8.166961 6.984740 9 Au 5.681051 9.312725 8.469296 10 Au 8.501749 5.914967 5.480981 11 Au 12.377071 11.921563 7.038421 12 Au 14.471293 10.724312 8.396946 13 Au 11.646539 14.222319 5.677561 14 Au 14.334428 10.719318 5.541854 15 Au 7.170607 11.072015 7.004799 16 S 4.003225 8.394366 9.946608 17 S 16.105426 10.402469 3.931688 18 Au 12.714157 8.977999 7.022492 19 Au 11.564478 10.436540 9.375072 20 S 12.526411 11.352753 11.415470 21 Au 10.773354 11.451286 4.682601 22 S 11.842475 12.236883 2.646122 23 Au 12.744277 6.582316 8.493650 24 S 11.134361 16.310624 4.572272 25 S 11.571239 15.865436 10.135284 26 Au 10.500217 7.006707 6.994048 27 S 14.273505 5.657337 10.113500 28 Au 12.868260 6.498445 5.653094 29 S 14.915865 5.902778 4.522492 30 S 16.391984 9.807488 9.547778 31 Au 8.430069 5.749095 8.327363 32 S 6.651637 4.552032 9.440730 33 S 7.268072 4.550434 3.921645 34 S 6.652372 15.082539 3.937072 35 Au 9.589930 8.387967 9.353197 36 S 9.844199 7.097869 11.397513 37 Au 10.898927 8.617024 4.647145 38 S 11.063879 7.287154 2.614306 39 Au 7.141035 13.482659 8.359408 40 Au 5.541093 9.300204 5.625809 41 S 3.973648 7.834112 4.518894 42 S 6.927382 15.602061 9.506490 43 Au 5.290491 6.458587 9.610640 44 Au 5.607728 6.161559 4.306174 45 Au 9.256165 15.772476 9.744507 46 Au 8.875675 15.717134 4.339681 47 Au 15.362447 7.705113 9.739979 48 Au 15.567209 8.149907 4.306927 49 Au 10.978561 5.235998 3.768775 50 S 11.001845 3.068767 4.694781 51 Au 11.091254 3.334056 7.023085 52 Au 10.577544 5.167433 10.268740 53 S 11.240681 3.102963 9.351188 54 Au 13.654648 13.222037 3.771523 55 S 15.522133 14.332317 4.685299 56 Au 15.243125 14.244367 7.013241 57 Au 13.868153 12.914980 10.272224 58 S 15.335116 14.506218 9.339899 59 Au 5.459029 11.544393 3.708555 60 S 3.556475 12.621729 4.592234 61 Au 3.700189 12.389189 6.917381 62 Au 5.503909 11.854323 10.194758 63 S 3.403640 12.347043 9.242683 64 Au 10.013348 9.984778 7.014604 65 C 3.734055 8.351136 2.768901 66 C 6.862383 3.085352 4.954043 67 C 2.522819 8.284475 8.858388 68 C 7.103747 4.244203 11.199255 69 C 3.083531 14.115485 9.627841 70 C 2.129951 11.545198 4.169419 71 C 8.197984 11.807014 1.824055 72 C 7.308464 9.842158 12.143645 73 C 6.389810 15.310559 11.243019 74 C 12.241172 17.281727 9.169868 75 C 11.709351 16.273047 2.823148 76 C 5.565309 16.183275 4.931389 77 C 12.547921 10.726129 1.878677 78 C 15.260766 16.120095 4.338429 79 C 17.032656 13.924909 9.744559 80 C 11.164982 12.342064 12.152255 81 C 16.416988 10.378802 11.296482 82 C 15.141944 4.365557 9.129997 83 C 14.541486 5.453836 2.779152 84 C 17.609899 10.809415 4.902874 85 C 9.416681 7.452628 1.823148 86 C 12.661273 2.383504 4.304948 87 C 9.883943 1.915798 9.715020 88 C 11.350294 7.791257 12.182744 89 H 3.206128 7.536077 2.258337 90 H 4.688375 8.554392 2.272895 91 H 3.118089 9.257237 2.760110 92 H 6.601203 3.372672 5.978882 93 H 7.756336 2.448523 4.964383 94 H 6.026045 2.551302 4.484276 95 H 1.834115 7.552838 9.299307 96 H 2.791048 7.987169 7.838475 97 H 2.061249 9.280133 8.849322 98 H 7.952260 3.551391 11.218322 99 H 6.232464 3.786530 11.685193 100 H 7.381912 5.170715 11.712260 101 H 3.003408 14.211624 10.717707 102 H 2.128800 14.389689 9.161631 103 H 3.885001 14.755012 9.242419 104 H 2.265543 10.534923 4.569976 105 H 2.040307 11.518012 3.076309 106 H 1.230784 11.999999 4.603563 107 H 7.603364 12.223244 1.002242 108 H 9.122746 11.366798 1.431307 109 H 8.449587 12.590689 2.545602 110 H 8.280266 9.539017 12.552575 111 H 6.975737 9.098170 11.411599 112 H 6.572945 9.934076 12.953095 113 H 6.996597 14.539230 11.727207 114 H 5.342684 14.991187 11.230837 115 H 6.485079 16.261076 11.782437 116 H 11.822785 17.307662 8.158287 117 H 13.329877 17.150325 9.121986 118 H 11.990501 18.202306 9.711262 119 H 11.222929 17.104117 2.296738 120 H 11.453089 15.323586 2.342004 121 H 12.795793 16.418605 2.819224 122 H 4.579451 15.702288 4.970951 123 H 5.494775 17.148321 4.412350 124 H 5.954279 16.325392 5.945873 125 H 13.173681 11.040279 1.033310 126 H 11.713986 10.108508 1.522914 127 H 13.141920 10.151466 2.597458 128 H 15.291280 16.264272 3.251543 129 H 16.082896 16.672756 4.809521 130 H 14.303299 16.462054 4.744549 131 H 17.744153 14.606680 9.261155 132 H 17.194312 12.902944 9.385179 133 H 17.157320 13.975634 10.834005 134 H 10.439298 11.642903 12.584128 135 H 10.665877 12.959578 11.399168 136 H 11.595470 12.972438 12.939160 137 H 16.680316 11.443568 11.309194 138 H 17.185571 9.797288 11.823118 139 H 15.442406 10.237231 11.776107 140 H 15.343434 4.702618 8.106895 141 H 14.480759 3.489679 9.111474 142 H 16.081253 4.120162 9.642064 143 H 13.997108 4.502072 2.775893 144 H 15.496985 5.338112 2.251350 145 H 13.930313 6.219160 2.290152 146 H 17.711152 11.902519 4.880783 147 H 18.473908 10.342976 4.411304 148 H 17.529040 10.461635 5.938640 149 H 9.334207 6.688533 1.041428 150 H 9.365243 8.452429 1.376275 151 H 8.610115 7.336885 2.553180 152 H 12.722575 2.242759 3.217644 153 H 12.746052 1.411465 4.807822 154 H 13.455577 3.053298 4.651445 155 H 9.826169 1.786436 10.803307 156 H 10.150570 0.959923 9.246311 157 H 8.927607 2.270360 9.314381 158 H 12.159989 7.921418 11.456791 159 H 11.667789 7.110380 12.982400 160 H 11.081244 8.766804 12.607268 ---------------------------------------------------------------------- Energy is -20.841250994 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.173 4.544 Dihedral: 7 39 9 40 -5.202 -5.496 Dihedral: 40 9 31 10 5.562 5.258 Dihedral: 10 31 23 28 -5.133 -5.341 Dihedral: 28 23 12 14 5.451 4.829 Dihedral: 14 12 6 13 -4.938 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 330 -18979.0236610 -0.0000669 0.000947 0.016802 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624010Ha -20.4416002Ha 1.47E-02 308.0m 1 Ef -18978.617239Ha -20.4348289Ha 1.14E-02 308.0m 2 Ef -18978.624976Ha -20.4425664Ha 2.52E-03 308.1m 3 Ef -18978.624266Ha -20.4418559Ha 1.23E-03 308.1m 4 Ef -18978.624156Ha -20.4417455Ha 8.36E-04 308.2m 5 Ef -18978.624117Ha -20.4417071Ha 5.72E-04 308.2m 6 Ef -18978.624115Ha -20.4417054Ha 9.11E-05 308.3m 7 Ef -18978.624136Ha -20.4417263Ha 3.87E-05 308.3m 8 Ef -18978.624141Ha -20.4417306Ha 1.84E-05 308.4m 9 Ef -18978.624142Ha -20.4417320Ha 1.06E-05 308.4m 10 Ef -18978.624143Ha -20.4417331Ha 5.94E-06 308.5m 11 Ef -18978.624144Ha -20.4417341Ha 2.44E-06 308.5m 12 Ef -18978.624145Ha -20.4417346Ha 1.02E-06 308.6m 13 Ef -18978.624145Ha -20.4417348Ha 6.10E-07 308.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16996Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11653Ha -3.171eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.662548 21.004982 17.698917 0.000352 -0.000009 0.000458 df S 14.185008 21.723789 21.504657 0.000040 -0.000304 -0.000236 df Au 15.838513 18.750199 8.803818 -0.000249 -0.000213 0.000199 df S 13.645041 19.770106 4.894058 0.000167 0.000538 0.000025 df Au 18.060010 24.251969 13.262906 0.000114 -0.000252 -0.000252 df Au 21.886861 26.619945 16.090587 -0.000816 0.001475 0.000165 df Au 13.675737 25.253254 10.433455 0.000469 0.000951 0.000303 df Au 14.676714 15.433216 13.199403 0.000041 -0.000067 -0.000247 df Au 10.733727 17.599138 16.002574 0.000784 -0.000735 0.000068 df Au 16.065735 11.176008 10.359556 -0.001092 0.000016 -0.000265 df Au 23.389284 22.527378 13.299566 -0.000129 -0.000308 0.000408 df Au 27.344992 20.265129 15.870491 -0.000738 0.001271 -0.000009 df Au 22.011489 26.875742 10.727373 0.000814 -0.000574 -0.000435 df Au 27.092171 20.251798 10.475566 0.000994 -0.001662 -0.000387 df Au 13.551313 20.920779 13.238888 -0.000023 0.000143 0.000154 df S 7.563335 15.858468 18.792032 0.000018 -0.000215 -0.000244 df S 30.441288 19.657146 7.432813 0.000634 -0.000095 0.000350 df Au 24.022887 16.965035 13.268117 -0.000008 0.000329 -0.000279 df Au 21.853269 19.722789 17.715908 -0.000055 0.000245 0.000127 df S 23.664296 21.463469 21.571962 0.000151 0.000230 -0.000216 df Au 20.359094 21.639235 8.848666 -0.000179 0.000002 0.000003 df S 22.381323 23.119600 4.998353 -0.000266 -0.000138 0.000349 df Au 24.080767 12.437867 16.051930 0.001385 0.000119 -0.000414 df S 21.042091 30.822425 8.641087 -0.000253 -0.000149 0.000042 df S 21.862113 29.984494 19.145109 -0.000038 -0.000237 0.000032 df Au 19.841838 13.241181 13.217777 0.000111 0.000314 0.000258 df S 26.976213 10.691278 19.108905 -0.000151 -0.000298 0.000310 df Au 24.317528 12.279099 10.684635 -0.001189 -0.000001 -0.000114 df S 28.188434 11.154113 8.546334 -0.000181 -0.000447 -0.000144 df S 30.975621 18.539034 18.042156 -0.000046 0.000536 0.001096 df Au 15.928680 10.864544 15.735110 0.001250 -0.000336 -0.000091 df S 12.572516 8.599221 17.840203 0.000271 0.000109 -0.000262 df S 13.734213 8.598465 7.411882 -0.000392 -0.000186 0.000121 df S 12.574202 28.506211 7.449126 0.000102 0.000311 0.000048 df Au 18.125495 15.853562 17.674565 0.000118 0.000142 -0.000035 df S 18.608823 13.413963 21.537480 -0.000074 0.000137 0.000128 df Au 20.592480 16.284873 8.783512 -0.000316 -0.000248 -0.000164 df S 20.900803 13.771468 4.940895 -0.000027 -0.000054 0.000114 df Au 13.493710 25.478973 15.798801 -0.000460 -0.001350 -0.000190 df Au 10.467593 17.577071 10.631056 -0.000264 0.000635 0.000237 df S 7.509146 14.803977 8.541088 -0.000280 0.000059 0.000163 df S 13.088099 29.481200 17.966956 -0.000071 0.000345 -0.000029 df Au 9.999595 12.201388 18.159124 -0.000239 0.000347 -0.000126 df Au 10.596810 11.641076 8.139219 0.000223 -0.000484 -0.000188 df Au 17.487763 29.807362 18.407176 -0.000234 0.000288 -0.000252 df Au 16.775530 29.706453 8.208257 0.000244 -0.000172 0.000482 df Au 29.032863 14.564611 18.405096 -0.000020 0.000021 0.000042 df Au 29.418795 15.401016 8.140149 0.000426 0.000385 0.000048 df Au 20.743327 9.896001 7.124497 -0.000032 -0.000220 0.000078 df S 20.789674 5.799507 8.873067 0.000148 0.000005 -0.000211 df Au 20.958109 6.296716 13.272342 0.000167 -0.000281 0.000151 df Au 19.993298 9.764977 19.402300 0.000175 -0.000242 -0.000087 df S 21.241504 5.859785 17.670026 -0.000009 0.000140 0.000223 df Au 25.805032 24.984287 7.126030 -0.000207 -0.000046 -0.000343 df S 29.332294 27.083828 8.855647 -0.000249 -0.000001 0.000238 df Au 28.805171 26.916403 13.251647 -0.000108 -0.000180 -0.000334 df Au 26.204483 24.408964 19.411286 0.000090 -0.000013 0.000112 df S 28.979787 27.412454 17.650650 0.000001 -0.000246 -0.000013 df Au 10.315850 21.816649 7.008137 0.000167 -0.000091 -0.000071 df S 6.722213 23.849916 8.680618 -0.000292 -0.000145 -0.000043 df Au 6.995009 23.409529 13.075946 -0.000042 0.000008 0.000012 df Au 10.396145 22.399516 19.268245 -0.000195 -0.000041 -0.000007 df S 6.431562 23.331810 17.467486 0.000433 -0.000122 -0.000075 df Au 18.922333 18.871320 13.254447 0.000186 0.000173 0.000038 df C 7.060880 15.781372 5.233139 0.000094 -0.000578 -0.000036 df C 12.966086 5.830641 9.366510 -0.000085 0.000467 -0.000343 df C 4.768438 15.649911 16.732799 -0.000476 0.000055 -0.000261 df C 13.430091 8.019096 21.163023 0.000040 0.000062 0.000642 df C 5.829101 26.674866 18.196365 0.000100 0.000587 0.000055 df C 4.024595 21.819584 7.879681 0.000183 -0.000196 0.000009 df C 15.492975 22.321908 3.449889 -0.000166 -0.000031 0.000544 df C 13.808483 18.593605 22.942811 -0.000071 0.000501 -0.000497 df C 12.074573 28.928049 21.247154 -0.000475 -0.000020 0.000189 df C 23.127065 32.660289 17.319616 0.000278 -0.000096 -0.000138 df C 22.129669 30.744648 5.335762 0.000211 -0.000167 -0.000862 df C 10.517314 30.584199 9.325457 -0.000013 -0.000317 -0.000164 df C 23.715697 20.264814 3.549185 0.000071 -0.000036 0.000587 df C 28.841626 30.462193 8.197514 -0.000184 0.000700 -0.000077 df C 32.187587 26.316389 18.416764 0.000421 -0.000290 -0.000105 df C 21.090350 23.333574 22.960247 -0.000511 0.000403 -0.000086 df C 31.021872 19.613588 21.344619 0.000372 -0.000726 -0.001052 df C 28.614911 8.254700 17.245577 0.000064 -0.000122 -0.000250 df C 27.475537 10.304843 5.252644 0.000219 0.000656 0.000507 df C 33.280184 20.422316 9.273738 -0.000979 -0.000183 -0.000528 df C 17.787094 14.079147 3.450201 -0.000195 -0.000109 0.000247 df C 23.925848 4.504925 8.136497 -0.000051 0.000347 0.000267 df C 18.675885 3.622072 18.359606 -0.000308 -0.000018 0.000106 df C 21.456152 14.720983 23.018872 -0.000674 -0.000339 -0.000755 df H 6.060800 14.243397 4.266120 -0.000093 -0.000167 0.000259 df H 8.868248 16.162052 4.301897 -0.000007 0.000300 -0.000093 df H 5.901221 17.497625 5.216406 -0.000067 0.000264 0.000021 df H 12.470440 6.376915 11.300865 0.000271 -0.000046 0.000023 df H 14.658538 4.632267 9.389562 0.000155 0.000285 -0.000128 df H 11.389085 4.821175 8.474584 -0.000102 -0.000085 0.000073 df H 3.465739 14.268571 17.565666 0.000118 -0.000108 0.000198 df H 5.279132 15.087255 14.807838 -0.000014 0.000051 0.000343 df H 3.899742 17.533118 16.713419 -0.000144 0.000389 0.000124 df H 15.028596 6.703288 21.196000 0.000050 0.000147 -0.000053 df H 11.780937 7.160992 22.083378 -0.000074 -0.000207 -0.000206 df H 13.964650 9.769915 22.127420 -0.000160 0.000110 0.000280 df H 5.677443 26.856293 20.256334 0.000080 0.000029 -0.000083 df H 4.025491 27.195512 17.314838 -0.000053 -0.000070 -0.000056 df H 7.345235 27.882770 17.470186 -0.000170 -0.000083 -0.000073 df H 4.277925 19.909177 8.634648 -0.000023 0.000031 -0.000113 df H 3.853880 21.770426 5.813669 -0.000030 0.000010 0.000057 df H 2.326539 22.680813 8.701068 0.000141 -0.000067 0.000024 df H 14.371681 23.115386 1.898102 0.000272 -0.000382 0.000165 df H 17.238251 21.488842 2.703329 -0.000187 0.000243 -0.000216 df H 15.972938 23.797786 4.817448 0.000243 0.000018 -0.000327 df H 15.644763 18.021011 23.717327 0.000143 -0.000011 0.000222 df H 13.181997 17.189857 21.555871 -0.000324 -0.000020 -0.000100 df H 12.417365 18.760770 24.472577 0.000005 -0.000006 0.000328 df H 13.220413 27.468217 22.158575 -0.000229 0.000289 -0.000140 df H 10.094260 28.329052 21.222358 0.000748 -0.000013 0.000018 df H 12.260264 30.721975 22.269787 0.000033 -0.000357 -0.000163 df H 22.329794 32.709776 15.410736 -0.000042 -0.000236 0.000166 df H 25.184089 32.407713 17.224931 0.000355 -0.000163 0.000016 df H 22.661093 34.401998 18.344958 -0.000238 0.000006 0.000495 df H 21.216961 32.318431 4.340693 0.000183 -0.000134 0.000115 df H 21.638760 28.950377 4.431198 -0.000809 0.000005 0.000301 df H 24.183892 31.012495 5.329113 0.000051 0.000617 0.000285 df H 8.655075 29.674047 9.399333 -0.000164 -0.000340 -0.000020 df H 10.386806 32.406924 8.343233 0.000094 0.000044 -0.000367 df H 11.251612 30.851428 11.241854 0.000054 0.000044 -0.000129 df H 24.896733 20.861679 1.951664 0.000028 0.000325 -0.000362 df H 22.139061 19.098423 2.876413 -0.000184 -0.000128 -0.000051 df H 24.839892 19.179860 4.907066 0.000277 0.000118 0.000220 df H 28.901148 30.732737 6.142826 -0.000325 0.000162 0.000119 df H 30.394072 31.507040 9.090345 -0.000096 -0.000035 0.000178 df H 27.031559 31.109818 8.962132 0.000415 -0.000047 -0.000222 df H 33.530700 27.605383 17.502529 0.000075 -0.000021 -0.000157 df H 32.494975 24.385110 17.740724 -0.000050 0.000332 0.000231 df H 32.420329 26.412808 20.475538 0.000219 -0.000083 0.000079 df H 19.718585 22.011281 23.774736 0.000059 0.000377 -0.000057 df H 20.147666 24.500976 21.536852 -0.000035 -0.000373 0.000213 df H 21.903688 24.523723 24.448664 0.000002 -0.000504 -0.000125 df H 31.524444 21.624592 21.367170 0.000163 0.000291 0.000038 df H 32.472659 18.513050 22.341256 0.000427 -0.000090 0.000430 df H 29.179281 19.349740 22.250365 -0.000499 -0.000301 0.000096 df H 28.990466 8.895630 15.314224 -0.000001 -0.000184 0.000125 df H 27.365993 6.599281 17.211705 -0.000264 0.000054 0.000238 df H 30.391830 7.792828 18.208250 -0.000170 0.000170 0.000025 df H 26.453042 8.502173 5.250803 -0.000296 -0.000052 -0.000161 df H 29.278852 10.092507 4.249099 -0.000121 -0.000106 -0.000231 df H 26.312253 11.747143 4.334080 0.000084 -0.000107 0.000122 df H 33.473399 22.488263 9.234058 0.000005 0.000398 -0.000366 df H 34.913449 19.539361 8.348243 0.000027 0.000021 -0.000125 df H 33.121944 19.762552 11.228887 0.000032 0.000069 -0.000083 df H 17.632742 12.633973 1.972987 0.000025 0.000315 -0.000018 df H 17.684205 15.967931 2.603097 0.000215 -0.000318 -0.000080 df H 16.264746 13.858870 4.832270 0.000566 0.000025 -0.000016 df H 24.040534 4.244309 6.080765 0.000142 -0.000234 -0.000494 df H 24.083756 2.665348 9.082200 -0.000075 -0.000033 0.000227 df H 25.428121 5.767157 8.795064 -0.000046 0.000135 -0.000055 df H 18.565964 3.383347 20.416784 -0.000012 -0.000326 0.000083 df H 19.176588 1.814054 17.475945 -0.000083 0.000145 -0.000166 df H 16.870294 4.292442 17.600654 0.000220 -0.000140 -0.000203 df H 22.986482 14.966288 21.646221 0.000272 -0.000124 -0.000198 df H 22.054089 13.431629 24.529312 0.000194 0.000009 0.000359 df H 20.950692 16.564906 23.824356 -0.000272 0.000212 0.000320 df binding energy -20.8413108Ha -567.12116eV -13078.381kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.8764018Ha Electrostatic = 2.7909346Ha Exchange-correlation = 7.3378102Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3995760Ha ===================== Total DFT-D energy = -18979.0237209Ha Total Energy Binding E Time Iter Ef -18979.023721Ha -20.8413108Ha 308.8m 15 Df binding energy extrapolated to T=0K -20.8413108 Ha -567.12116 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 331 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.817441 11.115358 9.365864 2 S 7.506383 11.495734 11.379775 3 Au 8.381380 9.922178 4.658780 4 S 7.220645 10.461889 2.589824 5 Au 9.556946 12.833589 7.018428 6 Au 11.582028 14.086668 8.514772 7 Au 7.236888 13.363447 5.521147 8 Au 7.766583 8.166906 6.984823 9 Au 5.680043 9.313063 8.468197 10 Au 8.501621 5.914088 5.482041 11 Au 12.377076 11.920975 7.037827 12 Au 14.470347 10.723844 8.398302 13 Au 11.647978 14.222030 5.676681 14 Au 14.336559 10.716790 5.543431 15 Au 7.171046 11.070800 7.005718 16 S 4.002345 8.391940 9.944315 17 S 16.108836 10.402114 3.933275 18 Au 12.712364 8.977510 7.021185 19 Au 11.564252 10.436850 9.374855 20 S 12.522606 11.357978 11.415391 21 Au 10.773569 11.450990 4.682513 22 S 11.843686 12.234365 2.645015 23 Au 12.742993 6.581836 8.494315 24 S 11.134995 16.310525 4.572666 25 S 11.568932 15.867111 10.131156 26 Au 10.499848 7.006931 6.994546 27 S 14.275197 5.657580 10.111997 28 Au 12.868281 6.497819 5.654065 29 S 14.916677 5.902502 4.522525 30 S 16.391593 9.810434 9.547498 31 Au 8.429095 5.749269 8.326662 32 S 6.653089 4.550512 9.440629 33 S 7.267833 4.550112 3.922199 34 S 6.653981 15.084837 3.941908 35 Au 9.591599 8.389344 9.352977 36 S 9.847365 7.098364 11.397143 37 Au 10.897071 8.617584 4.648034 38 S 11.060229 7.287547 2.614609 39 Au 7.140564 13.482892 8.360366 40 Au 5.539212 9.301385 5.625713 41 S 3.973669 7.833927 4.519749 42 S 6.925924 15.600779 9.507704 43 Au 5.291558 6.456696 9.609395 44 Au 5.607590 6.160192 4.307089 45 Au 9.254126 15.773377 9.740658 46 Au 8.877228 15.719978 4.343623 47 Au 15.363530 7.707260 9.739558 48 Au 15.567756 8.149867 4.307581 49 Au 10.976896 5.236738 3.770121 50 S 11.001422 3.068967 4.695425 51 Au 11.090554 3.332078 7.023421 52 Au 10.579998 5.167403 10.267255 53 S 11.240520 3.100865 9.350575 54 Au 13.655435 13.221115 3.770933 55 S 15.521982 14.332145 4.686207 56 Au 15.243040 14.243547 7.012470 57 Au 13.866815 12.916668 10.272010 58 S 15.335443 14.506046 9.340322 59 Au 5.458913 11.544873 3.708546 60 S 3.557242 12.620832 4.593585 61 Au 3.701599 12.387789 6.919493 62 Au 5.501403 11.853313 10.196316 63 S 3.403436 12.346662 9.243396 64 Au 10.013267 9.986272 7.013951 65 C 3.736457 8.351142 2.769258 66 C 6.861357 3.085442 4.956544 67 C 2.523349 8.281576 8.854616 68 C 7.106898 4.243523 11.198989 69 C 3.084628 14.115731 9.629102 70 C 2.129724 11.546426 4.169747 71 C 8.198529 11.812245 1.825603 72 C 7.307134 9.839312 12.140813 73 C 6.389589 15.308064 11.243510 74 C 12.238316 17.283081 9.165146 75 C 11.710516 16.269367 2.823564 76 C 5.565523 16.184461 4.934819 77 C 12.549806 10.723678 1.878148 78 C 15.262331 16.119898 4.337938 79 C 17.032938 13.926033 9.745732 80 C 11.160532 12.347596 12.150039 81 C 16.416068 10.379064 11.295086 82 C 15.142359 4.368199 9.125966 83 C 14.539428 5.453088 2.779579 84 C 17.611115 10.807024 4.907451 85 C 9.412525 7.450363 1.825768 86 C 12.661014 2.383904 4.305649 87 C 9.882853 1.916718 9.715485 88 C 11.354107 7.790009 12.181062 89 H 3.207237 7.537281 2.257534 90 H 4.692874 8.552590 2.276466 91 H 3.122791 9.259344 2.760403 92 H 6.599073 3.374518 5.980160 93 H 7.756964 2.451290 4.968742 94 H 6.026844 2.551256 4.484557 95 H 1.833990 7.550602 9.295350 96 H 2.793597 7.983831 7.835970 97 H 2.063654 9.278127 8.844361 98 H 7.952791 3.547227 11.216440 99 H 6.234203 3.789434 11.686020 100 H 7.389775 5.170017 11.709326 101 H 3.004373 14.211738 10.719190 102 H 2.130198 14.391245 9.162618 103 H 3.886931 14.754927 9.244824 104 H 2.263781 10.535483 4.569259 105 H 2.039385 11.520413 3.076461 106 H 1.231151 12.002169 4.604407 107 H 7.605166 12.232135 1.004432 108 H 9.122090 11.371405 1.430540 109 H 8.452515 12.593246 2.549284 110 H 8.278852 9.536308 12.550669 111 H 6.975613 9.096481 11.406876 112 H 6.570987 9.927772 12.950330 113 H 6.995941 14.535554 11.725813 114 H 5.341653 14.991089 11.230388 115 H 6.487852 16.257369 11.784664 116 H 11.816418 17.309268 8.155010 117 H 13.326846 17.149423 9.115041 118 H 11.991734 18.204753 9.707734 119 H 11.227532 17.102177 2.296996 120 H 11.450739 15.319880 2.344889 121 H 12.797565 16.411105 2.820045 122 H 4.580068 15.702829 4.973913 123 H 5.496461 17.149006 4.415049 124 H 5.954097 16.325873 5.948933 125 H 13.174784 11.039525 1.032776 126 H 11.715486 10.106450 1.522132 127 H 13.144705 10.149545 2.596707 128 H 15.293829 16.263064 3.250643 129 H 16.083850 16.672808 4.810404 130 H 14.304485 16.462607 4.742556 131 H 17.743682 14.608139 9.261939 132 H 17.195600 12.904045 9.387987 133 H 17.156099 13.977056 10.835188 134 H 10.434626 11.647868 12.581048 135 H 10.661685 12.965358 11.396811 136 H 11.590933 12.977395 12.937676 137 H 16.682018 11.443241 11.307019 138 H 17.183791 9.796684 11.822483 139 H 15.441010 10.239441 11.774386 140 H 15.341094 4.707365 8.103939 141 H 14.481460 3.492189 9.108042 142 H 16.082664 4.123787 9.635391 143 H 13.998347 4.499156 2.778605 144 H 15.493701 5.340725 2.248527 145 H 13.923845 6.216320 2.293497 146 H 17.713360 11.900276 4.886453 147 H 18.475402 10.339785 4.417700 148 H 17.527378 10.457892 5.942071 149 H 9.330845 6.685610 1.044060 150 H 9.358078 8.449865 1.377500 151 H 8.606933 7.333798 2.557127 152 H 12.721703 2.245992 3.217802 153 H 12.744575 1.410441 4.806093 154 H 13.455982 3.051848 4.654148 155 H 9.824685 1.790390 10.804097 156 H 10.147813 0.959956 9.247872 157 H 8.927375 2.271462 9.313865 158 H 12.163922 7.919819 11.454687 159 H 11.670521 7.107712 12.980353 160 H 11.086629 8.765771 12.607306 ---------------------------------------------------------------------- Energy is -20.841310806 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.173 4.544 Dihedral: 7 39 9 40 -5.228 -5.496 Dihedral: 40 9 31 10 5.569 5.258 Dihedral: 10 31 23 28 -5.119 -5.341 Dihedral: 28 23 12 14 5.404 4.829 Dihedral: 14 12 6 13 -4.915 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 331 -18979.0237209 -0.0000598 0.001096 0.023976 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624023Ha -20.4416133Ha 1.47E-02 308.9m 1 Ef -18978.617230Ha -20.4348201Ha 1.14E-02 309.0m 2 Ef -18978.624974Ha -20.4425640Ha 2.51E-03 309.0m 3 Ef -18978.624279Ha -20.4418689Ha 1.24E-03 309.1m 4 Ef -18978.624168Ha -20.4417577Ha 8.50E-04 309.1m 5 Ef -18978.624128Ha -20.4417175Ha 5.79E-04 309.2m 6 Ef -18978.624124Ha -20.4417139Ha 9.16E-05 309.2m 7 Ef -18978.624145Ha -20.4417345Ha 3.85E-05 309.3m 8 Ef -18978.624149Ha -20.4417386Ha 1.83E-05 309.3m 9 Ef -18978.624150Ha -20.4417400Ha 1.06E-05 309.4m 10 Ef -18978.624151Ha -20.4417412Ha 5.39E-06 309.4m 11 Ef -18978.624152Ha -20.4417421Ha 2.36E-06 309.5m 12 Ef -18978.624153Ha -20.4417427Ha 9.80E-07 309.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16997Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11658Ha -3.172eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.658117 21.003300 17.698425 0.000249 -0.000018 0.000417 df S 14.180505 21.716563 21.506236 0.000112 -0.000480 -0.000047 df Au 15.836518 18.755913 8.803189 -0.000280 -0.000099 0.000156 df S 13.645792 19.777253 4.893386 0.000062 0.000309 0.000279 df Au 18.060982 24.250471 13.262119 0.000296 -0.000254 -0.000274 df Au 21.889033 26.619943 16.084429 -0.000826 0.001312 -0.000024 df Au 13.675396 25.253138 10.434483 0.000463 0.001047 0.000092 df Au 14.675979 15.432401 13.200686 0.000114 -0.000172 -0.000144 df Au 10.730545 17.598993 16.001046 0.000822 -0.000645 -0.000042 df Au 16.065318 11.173591 10.362485 -0.001023 0.000024 -0.000130 df Au 23.390275 22.526622 13.297020 -0.000261 -0.000126 0.000347 df Au 27.343639 20.264884 15.873066 -0.000543 0.001246 0.000088 df Au 22.012104 26.872929 10.723949 0.000859 -0.000713 -0.000313 df Au 27.096277 20.246786 10.478256 0.000978 -0.001687 -0.000285 df Au 13.550429 20.918397 13.240296 -0.000027 -0.000161 0.000229 df S 7.556616 15.856255 18.786767 0.000120 -0.000029 0.000041 df S 30.450867 19.658494 7.436210 0.000408 -0.000145 -0.000030 df Au 24.020725 16.962995 13.266618 -0.000132 0.000221 -0.000413 df Au 21.851575 19.723204 17.714692 -0.000099 0.000075 0.000066 df S 23.655882 21.474049 21.571411 0.000168 0.000367 -0.000130 df Au 20.360945 21.637976 8.848781 -0.000240 -0.000091 0.000189 df S 22.387866 23.114337 4.997582 -0.000268 -0.000243 0.000121 df Au 24.079136 12.436552 16.054947 0.001384 0.000068 -0.000368 df S 21.041633 30.820638 8.637364 -0.000545 -0.000105 0.000065 df S 21.861423 29.990618 19.134049 -0.000080 -0.000291 0.000053 df Au 19.841710 13.238563 13.218484 0.000107 0.000285 0.000227 df S 26.980884 10.688473 19.104868 -0.000241 -0.000420 0.000276 df Au 24.317687 12.277538 10.686875 -0.001316 0.000066 0.000027 df S 28.189275 11.155893 8.542147 0.000082 -0.000351 0.000144 df S 30.973681 18.543363 18.044609 -0.000029 0.000745 0.000861 df Au 15.926368 10.865304 15.735396 0.001166 -0.000267 -0.000232 df S 12.573241 8.599050 17.843648 0.000166 0.000130 -0.000363 df S 13.733908 8.592637 7.416612 -0.000216 0.000248 -0.000332 df S 12.571518 28.512302 7.459890 0.000270 0.000155 0.000066 df Au 18.128913 15.853402 17.674277 0.000160 0.000205 -0.000094 df S 18.618205 13.414100 21.538121 -0.000075 0.000185 0.000330 df Au 20.588575 16.285172 8.785868 -0.000311 -0.000120 0.000020 df S 20.891878 13.771239 4.941944 -0.000128 -0.000063 -0.000052 df Au 13.494900 25.479470 15.801689 -0.000505 -0.001083 -0.000064 df Au 10.464313 17.578994 10.630064 -0.000437 0.000687 0.000185 df S 7.510943 14.804166 8.537789 -0.000205 0.000157 0.000358 df S 13.087301 29.477652 17.972842 -0.000018 0.000210 0.000101 df Au 9.999125 12.200385 18.156988 -0.000098 0.000180 -0.000178 df Au 10.596183 11.636309 8.140780 0.000243 -0.000579 -0.000172 df Au 17.487418 29.809896 18.400050 -0.000211 0.000308 -0.000346 df Au 16.774546 29.711455 8.213502 0.000446 -0.000085 0.000540 df Au 29.035382 14.566049 18.404373 0.000067 0.000230 0.000144 df Au 29.421568 15.402145 8.140154 0.000373 0.000288 0.000095 df Au 20.739994 9.895921 7.127237 -0.000134 -0.000126 0.000050 df S 20.792855 5.797414 8.874638 -0.000055 -0.000062 -0.000102 df Au 20.957430 6.291610 13.272963 0.000155 -0.000295 0.000171 df Au 19.998618 9.763271 19.400882 0.000278 -0.000167 -0.000040 df S 21.237859 5.852255 17.669026 -0.000124 -0.000191 0.000108 df Au 25.810099 24.982091 7.127764 -0.000158 -0.000050 -0.000303 df S 29.334140 27.087850 8.858581 -0.000182 0.000037 0.000452 df Au 28.806649 26.918276 13.252290 -0.000113 -0.000224 -0.000620 df Au 26.201925 24.412985 19.410328 0.000081 -0.000025 0.000069 df S 28.982958 27.412172 17.652922 -0.000021 -0.000231 0.000223 df Au 10.315073 21.818372 7.008664 0.000121 -0.000071 -0.000017 df S 6.721555 23.847638 8.681664 -0.000095 -0.000128 -0.000152 df Au 6.996387 23.408816 13.078391 0.000025 -0.000048 0.000280 df Au 10.391206 22.396429 19.269361 -0.000456 -0.000054 -0.000075 df S 6.429888 23.334986 17.467953 0.000519 -0.000296 -0.000245 df Au 18.921596 18.871061 13.252807 0.000278 0.000187 -0.000119 df C 7.069643 15.780990 5.227186 -0.000013 -0.000490 -0.000160 df C 12.965685 5.826275 9.381371 -0.000217 -0.000198 0.000215 df C 4.767965 15.645757 16.716017 -0.000572 0.000205 -0.000312 df C 13.433216 8.026444 21.167879 -0.000049 0.000067 0.000868 df C 5.835485 26.680329 18.196777 -0.000026 0.000381 -0.000049 df C 4.024258 21.815170 7.881884 0.000195 -0.000057 0.000024 df C 15.493993 22.333657 3.453711 -0.000211 -0.000038 0.000438 df C 13.804327 18.584300 22.936530 -0.000071 0.000696 -0.000588 df C 12.080933 28.920796 21.253827 -0.000242 0.000009 0.000039 df C 23.123872 32.663923 17.302867 0.000092 -0.000234 -0.000048 df C 22.124999 30.736412 5.330337 0.000134 -0.000236 -0.001008 df C 10.515330 30.588677 9.341608 -0.000230 -0.000091 -0.000001 df C 23.721944 20.259115 3.550012 0.000104 -0.000276 0.000474 df C 28.839890 30.465480 8.198861 0.000018 0.000427 -0.000029 df C 32.190052 26.312235 18.416366 0.000403 -0.000066 -0.000115 df C 21.081087 23.346365 22.954329 -0.000196 0.000254 -0.000073 df C 31.015171 19.610815 21.350225 0.000083 -0.000718 -0.000721 df C 28.614730 8.256692 17.230518 -0.000160 -0.000252 -0.000200 df C 27.469899 10.310079 5.245960 0.000254 0.000389 0.000082 df C 33.285236 20.421094 9.290795 -0.000722 0.000144 -0.000301 df C 17.776436 14.074059 3.456377 0.000242 -0.000152 0.000395 df C 23.932558 4.507497 8.139168 0.000038 0.000302 0.000108 df C 18.666923 3.622625 18.358083 -0.000138 0.000011 0.000070 df C 21.468258 14.719562 23.015405 -0.000599 -0.000330 -0.000708 df H 6.067531 14.244615 4.258429 -0.000179 -0.000326 0.000116 df H 8.881993 16.154347 4.302175 0.000161 0.000252 -0.000003 df H 5.915704 17.501515 5.207324 -0.000164 0.000409 0.000031 df H 12.467282 6.380277 11.312525 0.000393 0.000009 -0.000009 df H 14.661424 4.633540 9.411239 0.000100 0.000428 -0.000097 df H 11.392682 4.812785 8.486743 -0.000162 -0.000068 -0.000103 df H 3.459456 14.266209 17.545239 -0.000161 -0.000316 0.000344 df H 5.287296 15.082077 14.792933 0.000089 0.000067 0.000119 df H 3.901783 17.529966 16.690808 -0.000079 0.000368 0.000070 df H 15.028201 6.706509 21.203365 0.000040 0.000156 -0.000007 df H 11.783063 7.175686 22.091328 0.000102 -0.000101 -0.000345 df H 13.973529 9.778496 22.126077 -0.000157 -0.000013 0.000219 df H 5.684702 26.863038 20.257426 0.000082 0.000123 0.000142 df H 4.032687 27.205822 17.315994 -0.000114 -0.000031 -0.000056 df H 7.354707 27.886385 17.471157 0.000035 0.000178 -0.000122 df H 4.279033 19.903898 8.636358 -0.000010 -0.000220 -0.000012 df H 3.850926 21.766704 5.815531 -0.000097 0.000012 -0.000114 df H 2.326056 22.675362 8.704660 0.000064 -0.000037 0.000020 df H 14.374698 23.134021 1.903221 0.000288 -0.000243 -0.000076 df H 17.238260 21.500318 2.704684 -0.000172 0.000207 -0.000235 df H 15.976494 23.804662 4.826576 0.000313 0.000170 -0.000144 df H 15.640244 18.010955 23.710986 0.000090 0.000037 0.000221 df H 13.179430 17.183508 21.545909 -0.000329 -0.000001 -0.000100 df H 12.412571 18.745886 24.466208 0.000061 -0.000052 0.000316 df H 13.229579 27.460354 22.161667 -0.000030 0.000285 -0.000072 df H 10.098604 28.323558 21.230844 0.000235 -0.000069 -0.000100 df H 12.270539 30.713305 22.278940 0.000106 -0.000291 -0.000075 df H 22.319332 32.712012 15.396286 -0.000204 -0.000291 -0.000053 df H 25.180777 32.407348 17.202154 0.000571 -0.000192 0.000080 df H 22.667343 34.409483 18.328043 -0.000152 0.000334 0.000620 df H 21.217040 32.312649 4.335251 0.000240 -0.000155 0.000163 df H 21.628439 28.943091 4.428325 -0.000629 0.000167 0.000394 df H 24.180131 30.995572 5.319818 -0.000041 0.000521 0.000200 df H 8.654028 29.677127 9.419102 -0.000127 -0.000323 0.000047 df H 10.382857 32.411621 8.359782 0.000094 0.000081 -0.000475 df H 11.254147 30.852255 11.256452 0.000050 -0.000108 -0.000206 df H 24.903484 20.857731 1.954232 -0.000060 0.000385 -0.000175 df H 22.144800 19.094602 2.877154 -0.000071 0.000039 0.000073 df H 24.845157 19.173844 4.907645 0.000189 0.000209 0.000082 df H 28.899845 30.735107 6.143157 -0.000320 0.000194 -0.000188 df H 30.390952 31.513229 9.091966 0.000001 0.000099 0.000276 df H 27.028360 31.113396 8.962888 0.000117 0.000137 -0.000062 df H 33.533587 27.598982 17.499442 0.000073 0.000002 -0.000200 df H 32.496024 24.378953 17.742978 0.000059 0.000082 0.000211 df H 32.423769 26.410306 20.474955 0.000163 -0.000106 0.000080 df H 19.706869 22.023943 23.766765 -0.000132 0.000144 0.000027 df H 20.139957 24.516033 21.530080 -0.000236 -0.000084 0.000019 df H 21.893189 24.536479 24.444165 0.000077 -0.000374 -0.000034 df H 31.519894 21.620947 21.373927 0.000204 0.000182 -0.000133 df H 32.464829 18.507536 22.345232 0.000402 -0.000106 0.000394 df H 29.172409 19.345644 22.253906 -0.000308 -0.000341 0.000068 df H 28.981666 8.905167 15.299693 -0.000018 -0.000044 0.000048 df H 27.366940 6.600586 17.196711 -0.000226 0.000071 0.000253 df H 30.396668 7.793060 18.184273 0.000007 0.000098 0.000076 df H 26.451497 8.505053 5.244539 -0.000326 -0.000085 -0.000133 df H 29.271372 10.105015 4.237957 -0.000155 -0.000085 -0.000215 df H 26.301100 11.752763 4.334131 0.000025 0.000035 0.000094 df H 33.477519 22.486905 9.255090 -0.000044 0.000324 -0.000339 df H 34.922630 19.537991 8.371273 0.000225 -0.000114 -0.000212 df H 33.116101 19.758405 11.244168 -0.000032 0.000062 -0.000022 df H 17.623445 12.628165 1.978647 0.000059 0.000143 -0.000196 df H 17.666571 15.963218 2.608663 0.000136 -0.000080 -0.000220 df H 16.254871 13.850651 4.840476 0.000275 0.000006 0.000220 df H 24.045387 4.249865 6.083514 0.000013 -0.000177 -0.000316 df H 24.092304 2.666289 9.082116 -0.000028 -0.000145 0.000253 df H 25.435360 5.769601 8.798675 0.000193 0.000168 -0.000015 df H 18.554865 3.388901 20.415509 -0.000023 -0.000170 0.000022 df H 19.162966 1.812099 17.476645 -0.000081 0.000122 -0.000245 df H 16.862794 4.296197 17.598382 0.000207 -0.000169 -0.000141 df H 22.996715 14.964942 21.640463 0.000291 -0.000079 -0.000263 df H 22.065364 13.428176 24.524229 0.000056 -0.000016 0.000335 df H 20.965004 16.563233 23.822710 -0.000259 0.000184 0.000317 df binding energy -20.8413709Ha -567.12280eV -13078.419kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.9127863Ha Electrostatic = 2.8296710Ha Exchange-correlation = 7.3354502Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3996282Ha ===================== Total DFT-D energy = -18979.0237810Ha Total Energy Binding E Time Iter Ef -18979.023781Ha -20.8413709Ha 309.7m 14 Df binding energy extrapolated to T=0K -20.8413709 Ha -567.12280 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 332 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.815096 11.114468 9.365603 2 S 7.504000 11.491910 11.380610 3 Au 8.380324 9.925202 4.658447 4 S 7.221042 10.465672 2.589468 5 Au 9.557460 12.832797 7.018011 6 Au 11.583178 14.086667 8.511513 7 Au 7.236708 13.363385 5.521691 8 Au 7.766194 8.166475 6.985502 9 Au 5.678360 9.312986 8.467389 10 Au 8.501400 5.912809 5.483591 11 Au 12.377601 11.920575 7.036480 12 Au 14.469631 10.723715 8.399665 13 Au 11.648304 14.220542 5.674869 14 Au 14.338732 10.714138 5.544854 15 Au 7.170578 11.069539 7.006463 16 S 3.998789 8.390769 9.941529 17 S 16.113905 10.402827 3.935073 18 Au 12.711220 8.976430 7.020392 19 Au 11.563356 10.437070 9.374211 20 S 12.518153 11.363577 11.415099 21 Au 10.774548 11.450324 4.682573 22 S 11.847148 12.231581 2.644607 23 Au 12.742130 6.581140 8.495912 24 S 11.134753 16.309579 4.570696 25 S 11.568567 15.870351 10.125303 26 Au 10.499781 7.005546 6.994921 27 S 14.277669 5.656097 10.109861 28 Au 12.868366 6.496993 5.655251 29 S 14.917122 5.903444 4.520309 30 S 16.390566 9.812725 9.548796 31 Au 8.427871 5.749671 8.326813 32 S 6.653473 4.550421 9.442452 33 S 7.267671 4.547028 3.924702 34 S 6.652561 15.088060 3.947604 35 Au 9.593407 8.389259 9.352825 36 S 9.852330 7.098436 11.397483 37 Au 10.895005 8.617742 4.649281 38 S 11.055506 7.287426 2.615164 39 Au 7.141194 13.483155 8.361894 40 Au 5.537476 9.302403 5.625188 41 S 3.974620 7.834028 4.518004 42 S 6.925502 15.598902 9.510818 43 Au 5.291309 6.456166 9.608264 44 Au 5.607258 6.157670 4.307915 45 Au 9.253943 15.774718 9.736887 46 Au 8.876707 15.722625 4.346398 47 Au 15.364862 7.708021 9.739175 48 Au 15.569223 8.150464 4.307584 49 Au 10.975132 5.236696 3.771572 50 S 11.003105 3.067859 4.696256 51 Au 11.090194 3.329377 7.023749 52 Au 10.582813 5.166501 10.266505 53 S 11.238591 3.096880 9.350046 54 Au 13.658116 13.219953 3.771850 55 S 15.522958 14.334273 4.687759 56 Au 15.243822 14.244538 7.012810 57 Au 13.865462 12.918795 10.271503 58 S 15.337121 14.505897 9.341524 59 Au 5.458501 11.545785 3.708825 60 S 3.556894 12.619627 4.594139 61 Au 3.702328 12.387412 6.920786 62 Au 5.498789 11.851680 10.196907 63 S 3.402550 12.348343 9.243643 64 Au 10.012877 9.986136 7.013084 65 C 3.741094 8.350940 2.766107 66 C 6.861145 3.083132 4.964408 67 C 2.523099 8.279378 8.845735 68 C 7.108552 4.247411 11.201559 69 C 3.088006 14.118622 9.629320 70 C 2.129546 11.544091 4.170913 71 C 8.199068 11.818463 1.827625 72 C 7.304935 9.834388 12.137489 73 C 6.392955 15.304226 11.247041 74 C 12.236626 17.285003 9.156283 75 C 11.708045 16.265009 2.820693 76 C 5.564473 16.186831 4.943366 77 C 12.553112 10.720662 1.878585 78 C 15.261412 16.121638 4.338651 79 C 17.034242 13.923835 9.745521 80 C 11.155631 12.354364 12.146908 81 C 16.412522 10.377597 11.298052 82 C 15.142263 4.369253 9.117997 83 C 14.536445 5.455859 2.776043 84 C 17.613788 10.806377 4.916477 85 C 9.406885 7.447671 1.829036 86 C 12.664564 2.385265 4.307062 87 C 9.878110 1.917011 9.714679 88 C 11.360513 7.789257 12.179228 89 H 3.210799 7.537926 2.253463 90 H 4.700148 8.548512 2.276613 91 H 3.130456 9.261403 2.755597 92 H 6.597402 3.376297 5.986331 93 H 7.758491 2.451964 4.980213 94 H 6.028747 2.546816 4.490991 95 H 1.830665 7.549352 9.284540 96 H 2.797917 7.981092 7.828083 97 H 2.064735 9.276459 8.832395 98 H 7.952582 3.548932 11.220337 99 H 6.235328 3.797210 11.690227 100 H 7.394473 5.174557 11.708615 101 H 3.008215 14.215307 10.719768 102 H 2.134006 14.396701 9.163229 103 H 3.891943 14.756839 9.245338 104 H 2.264367 10.532689 4.570164 105 H 2.037822 11.518444 3.077447 106 H 1.230896 11.999285 4.606308 107 H 7.606763 12.241997 1.007141 108 H 9.122094 11.377479 1.431257 109 H 8.454397 12.596885 2.554114 110 H 8.276460 9.530987 12.547313 111 H 6.974254 9.093121 11.401604 112 H 6.568450 9.919896 12.946960 113 H 7.000792 14.531394 11.727449 114 H 5.343951 14.988181 11.234879 115 H 6.493290 16.252781 11.789507 116 H 11.810882 17.310451 8.147363 117 H 13.325094 17.149230 9.102988 118 H 11.995041 18.208714 9.698783 119 H 11.227574 17.099117 2.294116 120 H 11.445277 15.316024 2.343369 121 H 12.795574 16.402150 2.815127 122 H 4.579514 15.704459 4.984374 123 H 5.494372 17.151491 4.423806 124 H 5.955438 16.326310 5.956658 125 H 13.178356 11.037436 1.034135 126 H 11.718523 10.104428 1.522524 127 H 13.147491 10.146361 2.597014 128 H 15.293139 16.264318 3.250819 129 H 16.082199 16.676083 4.811261 130 H 14.302792 16.464500 4.742956 131 H 17.745210 14.604752 9.260306 132 H 17.196155 12.900786 9.389180 133 H 17.157920 13.975732 10.834880 134 H 10.428426 11.654569 12.576830 135 H 10.657606 12.973326 11.393228 136 H 11.585377 12.984146 12.935295 137 H 16.679609 11.441313 11.310595 138 H 17.179648 9.793766 11.824588 139 H 15.437374 10.237274 11.776260 140 H 15.336437 4.712411 8.096249 141 H 14.481961 3.492880 9.100108 142 H 16.085224 4.123910 9.622703 143 H 13.997530 4.500680 2.775291 144 H 15.489743 5.347344 2.242630 145 H 13.917943 6.219294 2.293523 146 H 17.715540 11.899557 4.897583 147 H 18.480260 10.339060 4.429887 148 H 17.524286 10.455698 5.950157 149 H 9.325925 6.682537 1.047055 150 H 9.348747 8.447371 1.380445 151 H 8.601707 7.329449 2.561470 152 H 12.724271 2.248932 3.219257 153 H 12.749098 1.410939 4.806049 154 H 13.459813 3.053142 4.656058 155 H 9.818812 1.793329 10.803422 156 H 10.140605 0.958921 9.248242 157 H 8.923406 2.273450 9.312663 158 H 12.169337 7.919106 11.451640 159 H 11.676488 7.105885 12.977663 160 H 11.094202 8.764885 12.606435 ---------------------------------------------------------------------- Energy is -20.841370907 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.150 4.544 Dihedral: 7 39 9 40 -5.222 -5.496 Dihedral: 40 9 31 10 5.553 5.258 Dihedral: 10 31 23 28 -5.089 -5.341 Dihedral: 28 23 12 14 5.349 4.829 Dihedral: 14 12 6 13 -4.874 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 332 -18979.0237810 -0.0000601 0.001008 0.011907 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624139Ha -20.4417285Ha 1.47E-02 309.8m 1 Ef -18978.617294Ha -20.4348842Ha 1.14E-02 309.9m 2 Ef -18978.625027Ha -20.4426165Ha 2.51E-03 309.9m 3 Ef -18978.624319Ha -20.4419092Ha 1.22E-03 310.0m 4 Ef -18978.624212Ha -20.4418020Ha 8.34E-04 310.0m 5 Ef -18978.624175Ha -20.4417650Ha 5.77E-04 310.1m 6 Ef -18978.624174Ha -20.4417638Ha 9.13E-05 310.1m 7 Ef -18978.624195Ha -20.4417846Ha 3.86E-05 310.2m 8 Ef -18978.624199Ha -20.4417889Ha 1.84E-05 310.2m 9 Ef -18978.624200Ha -20.4417903Ha 1.06E-05 310.3m 10 Ef -18978.624201Ha -20.4417914Ha 5.98E-06 310.3m 11 Ef -18978.624202Ha -20.4417924Ha 2.45E-06 310.4m 12 Ef -18978.624203Ha -20.4417929Ha 1.03E-06 310.4m 13 Ef -18978.624203Ha -20.4417931Ha 6.17E-07 310.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16999Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11661Ha -3.173eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.655397 21.003179 17.698390 0.000190 -0.000058 0.000378 df S 14.178585 21.714968 21.508784 0.000132 -0.000411 0.000052 df Au 15.836927 18.761686 8.802105 -0.000254 0.000020 0.000143 df S 13.645906 19.779517 4.892783 0.000028 0.000053 0.000467 df Au 18.060766 24.251974 13.261939 0.000357 -0.000190 -0.000262 df Au 21.890485 26.619296 16.082115 -0.000806 0.001149 -0.000197 df Au 13.675558 25.252825 10.433384 0.000442 0.001179 -0.000155 df Au 14.675792 15.433107 13.201630 0.000181 -0.000244 -0.000097 df Au 10.726662 17.600403 15.999573 0.000730 -0.000604 -0.000046 df Au 16.065480 11.173429 10.364453 -0.000929 0.000058 -0.000026 df Au 23.391355 22.527793 13.295237 -0.000284 0.000098 0.000221 df Au 27.340255 20.264237 15.876607 -0.000445 0.001217 0.000223 df Au 22.014046 26.870571 10.723228 0.000935 -0.000969 -0.000170 df Au 27.098055 20.244987 10.481785 0.000937 -0.001646 -0.000172 df Au 13.551100 20.916358 13.240258 -0.000002 -0.000388 0.000251 df S 7.554872 15.854599 18.784067 -0.000118 0.000208 -0.000011 df S 30.453259 19.658969 7.438627 0.000262 -0.000075 -0.000227 df Au 24.018697 16.960800 13.265603 -0.000215 0.000089 -0.000502 df Au 21.851016 19.723542 17.713052 -0.000129 -0.000059 0.000024 df S 23.651474 21.479130 21.571115 0.000066 0.000470 -0.000022 df Au 20.363342 21.638234 8.847893 -0.000263 -0.000205 0.000283 df S 22.389832 23.112564 4.994299 -0.000296 -0.000288 -0.000048 df Au 24.076673 12.435893 16.057844 0.001422 0.000018 -0.000239 df S 21.043412 30.821181 8.637963 -0.000622 0.000003 -0.000116 df S 21.856915 29.993243 19.130204 -0.000146 -0.000319 0.000065 df Au 19.840911 13.237536 13.217920 0.000067 0.000223 0.000113 df S 26.983540 10.690198 19.102360 -0.000160 -0.000630 -0.000004 df Au 24.316412 12.276509 10.687904 -0.001429 0.000123 0.000064 df S 28.189572 11.156034 8.541817 0.000277 -0.000201 0.000229 df S 30.973739 18.547321 18.041352 -0.000015 0.000719 0.000393 df Au 15.924233 10.867614 15.736324 0.001099 -0.000203 -0.000268 df S 12.574538 8.596748 17.844540 0.000159 0.000122 -0.000085 df S 13.734824 8.592596 7.418158 -0.000026 0.000364 -0.000527 df S 12.572896 28.515060 7.465118 0.000329 0.000039 0.000245 df Au 18.131306 15.855297 17.673983 0.000200 0.000277 -0.000084 df S 18.622564 13.415510 21.537523 -0.000123 0.000192 0.000371 df Au 20.586995 16.287501 8.787091 -0.000320 0.000027 0.000171 df S 20.887959 13.772632 4.942349 -0.000147 -0.000046 -0.000149 df Au 13.494216 25.477997 15.803239 -0.000522 -0.000909 0.000074 df Au 10.463496 17.580391 10.628513 -0.000525 0.000729 0.000092 df S 7.510712 14.804460 8.538606 -0.000073 0.000148 0.000372 df S 13.084557 29.474275 17.973638 -0.000001 0.000054 0.000272 df Au 10.001262 12.197974 18.156153 0.000074 -0.000048 -0.000230 df Au 10.594995 11.635974 8.142552 0.000111 -0.000510 -0.000124 df Au 17.484645 29.810395 18.394894 -0.000143 0.000338 -0.000416 df Au 16.775831 29.715318 8.216866 0.000488 -0.000041 0.000543 df Au 29.037282 14.569491 18.402179 0.000124 0.000375 0.000205 df Au 29.420390 15.401279 8.140076 0.000292 0.000049 0.000132 df Au 20.738282 9.897028 7.128389 -0.000168 -0.000044 0.000025 df S 20.792578 5.796708 8.875073 -0.000208 -0.000143 -0.000011 df Au 20.956231 6.289094 13.272706 0.000140 -0.000306 0.000153 df Au 20.001647 9.763861 19.399838 0.000313 -0.000053 0.000027 df S 21.236988 5.849106 17.667996 -0.000269 -0.000531 0.000088 df Au 25.811417 24.981352 7.127423 -0.000107 0.000019 -0.000233 df S 29.335201 27.087510 8.858660 -0.000147 0.000162 0.000326 df Au 28.808046 26.918293 13.253121 -0.000117 -0.000242 -0.000566 df Au 26.199682 24.415838 19.409842 0.000053 -0.000038 0.000044 df S 28.984255 27.412992 17.653868 0.000131 -0.000212 0.000327 df Au 10.314475 21.818910 7.009556 0.000033 -0.000043 0.000086 df S 6.721987 23.847388 8.682623 0.000026 -0.000133 -0.000249 df Au 6.997430 23.407271 13.080268 0.000093 -0.000083 0.000382 df Au 10.388790 22.394458 19.271400 -0.000513 -0.000074 -0.000087 df S 6.427868 23.334905 17.469445 0.000418 -0.000161 -0.000223 df Au 18.921142 18.872598 13.251011 0.000293 0.000163 -0.000251 df C 7.072429 15.782133 5.227696 -0.000035 -0.000300 -0.000133 df C 12.964669 5.825953 9.385335 -0.000373 -0.000532 0.000577 df C 4.769222 15.641636 16.711632 -0.000383 0.000004 -0.000297 df C 13.436906 8.025303 21.166250 0.000018 0.000276 0.000457 df C 5.836514 26.679466 18.198507 0.000054 0.000033 -0.000141 df C 4.023081 21.816794 7.881713 0.000198 -0.000018 0.000030 df C 15.494471 22.338320 3.453828 -0.000168 0.000011 0.000338 df C 13.803404 18.580566 22.935379 -0.000079 0.000510 -0.000423 df C 12.082113 28.917218 21.254545 0.000215 -0.000079 -0.000182 df C 23.118991 32.665286 17.297366 -0.000015 -0.000302 0.000011 df C 22.124922 30.733069 5.332064 -0.000162 -0.000130 -0.000528 df C 10.516084 30.591573 9.346211 -0.000292 0.000112 0.000106 df C 23.723888 20.257402 3.546684 0.000136 -0.000305 0.000107 df C 28.842388 30.464234 8.198184 0.000069 0.000042 0.000052 df C 32.190109 26.313364 18.418098 0.000250 0.000014 -0.000076 df C 21.076763 23.350732 22.952257 0.000103 -0.000021 -0.000219 df C 31.013739 19.612714 21.350487 -0.000201 -0.000477 -0.000063 df C 28.614946 8.261053 17.225973 -0.000039 -0.000001 -0.000217 df C 27.466301 10.307783 5.245630 -0.000008 0.000215 -0.000217 df C 33.288102 20.418400 9.297852 -0.000042 0.000110 0.000034 df C 17.772038 14.071774 3.458157 0.000562 -0.000186 0.000446 df C 23.933276 4.507294 8.139615 0.000236 0.000146 -0.000011 df C 18.665679 3.622982 18.358167 0.000052 0.000047 -0.000077 df C 21.473933 14.718905 23.015769 -0.000175 -0.000182 -0.000426 df H 6.069874 14.247020 4.256718 -0.000166 -0.000408 0.000011 df H 8.887441 16.150158 4.306589 0.000113 0.000136 0.000135 df H 5.922398 17.505234 5.205722 -0.000177 0.000440 0.000014 df H 12.462660 6.382840 11.314147 0.000448 0.000014 -0.000172 df H 14.662075 4.636057 9.419329 0.000110 0.000512 -0.000098 df H 11.394327 4.811841 8.487270 -0.000143 0.000017 -0.000150 df H 3.458576 14.263715 17.539580 -0.000144 -0.000251 0.000272 df H 5.288955 15.077792 14.789408 -0.000022 0.000191 0.000310 df H 3.903919 17.526160 16.683393 -0.000012 0.000342 0.000018 df H 15.028456 6.700687 21.202072 0.000164 0.000112 0.000029 df H 11.784950 7.180563 22.093566 -0.000127 -0.000163 -0.000249 df H 13.984154 9.776281 22.122203 -0.000126 -0.000084 0.000180 df H 5.684537 26.862192 20.259411 0.000106 0.000170 0.000233 df H 4.034681 27.207960 17.316855 -0.000173 0.000018 -0.000101 df H 7.356626 27.886591 17.475586 0.000062 0.000317 -0.000098 df H 4.277130 19.904215 8.633698 -0.000020 -0.000294 0.000020 df H 3.847649 21.771185 5.815173 -0.000140 0.000008 -0.000204 df H 2.325681 22.676562 8.706845 0.000027 -0.000042 0.000022 df H 14.376245 23.143510 1.904194 0.000231 -0.000077 -0.000285 df H 17.238015 21.503506 2.704330 -0.000120 0.000141 -0.000206 df H 15.979090 23.806057 4.829956 0.000353 0.000238 -0.000028 df H 15.638528 18.007757 23.710180 -0.000125 0.000108 0.000135 df H 13.180629 17.182012 21.542418 -0.000276 0.000134 0.000022 df H 12.410583 18.738917 24.463375 0.000232 -0.000089 0.000124 df H 13.230692 27.455357 22.160516 0.000094 0.000303 -0.000065 df H 10.096928 28.323601 21.232582 -0.000353 -0.000148 -0.000201 df H 12.275925 30.709345 22.280955 0.000156 -0.000110 0.000044 df H 22.311123 32.713842 15.392220 -0.000213 -0.000319 -0.000057 df H 25.174997 32.404843 17.192718 0.000481 -0.000185 0.000113 df H 22.670555 34.413782 18.321916 -0.000027 0.000496 0.000602 df H 21.221062 32.311091 4.334835 0.000145 -0.000000 0.000058 df H 21.626663 28.939810 4.429882 -0.000433 0.000042 0.000307 df H 24.181756 30.983665 5.318243 0.000144 0.000345 0.000081 df H 8.655509 29.679337 9.424064 0.000004 -0.000312 0.000106 df H 10.384203 32.414447 8.364784 0.000115 0.000017 -0.000446 df H 11.254440 30.853218 11.260631 -0.000059 -0.000214 -0.000458 df H 24.907803 20.857837 1.954686 -0.000189 0.000373 0.000155 df H 22.147288 19.093736 2.872210 0.000025 0.000068 0.000183 df H 24.844954 19.170409 4.904493 0.000149 0.000213 0.000009 df H 28.905474 30.732953 6.141737 -0.000255 0.000193 -0.000427 df H 30.393114 31.512545 9.092348 0.000074 0.000211 0.000349 df H 27.030459 31.115551 8.960695 -0.000075 0.000318 0.000078 df H 33.533424 27.599794 17.500693 0.000029 -0.000029 -0.000187 df H 32.499231 24.379406 17.747622 0.000177 0.000048 0.000272 df H 32.423293 26.413280 20.476172 0.000134 -0.000131 -0.000099 df H 19.701588 22.027275 23.763336 -0.000281 -0.000062 0.000110 df H 20.135868 24.523138 21.528933 -0.000342 0.000160 -0.000085 df H 21.887447 24.541381 24.443439 0.000138 -0.000171 0.000084 df H 31.520368 21.621811 21.372663 0.000191 0.000033 -0.000282 df H 32.462736 18.506573 22.342717 0.000359 -0.000147 0.000287 df H 29.171146 19.347188 22.252533 -0.000078 -0.000348 -0.000028 df H 28.978441 8.911997 15.296657 -0.000088 -0.000102 0.000494 df H 27.369486 6.602983 17.192001 -0.000192 -0.000014 0.000245 df H 30.398530 7.797771 18.174899 -0.000248 0.000141 -0.000126 df H 26.452728 8.500514 5.247175 -0.000312 0.000026 -0.000086 df H 29.267177 10.109039 4.234901 -0.000057 -0.000052 -0.000215 df H 26.292323 11.748183 4.337756 0.000100 -0.000027 0.000211 df H 33.479969 22.483763 9.263932 -0.000143 0.000186 -0.000316 df H 34.924352 19.533758 8.380700 -0.000115 -0.000016 -0.000010 df H 33.113486 19.754496 11.248888 -0.000049 0.000198 -0.000456 df H 17.620445 12.625411 1.979969 0.000042 0.000001 -0.000303 df H 17.657134 15.961515 2.610908 0.000054 0.000088 -0.000274 df H 16.249835 13.845937 4.842267 0.000063 0.000007 0.000332 df H 24.045599 4.253474 6.084641 -0.000042 -0.000116 0.000087 df H 24.092119 2.664590 9.078138 -0.000000 0.000066 0.000093 df H 25.437720 5.766115 8.800745 0.000204 0.000017 -0.000093 df H 18.552634 3.394106 20.415883 -0.000061 -0.000026 -0.000057 df H 19.160398 1.810812 17.479530 -0.000067 0.000146 -0.000266 df H 16.861144 4.296104 17.599420 0.000219 -0.000202 -0.000004 df H 23.001142 14.964971 21.640854 0.000052 -0.000072 -0.000099 df H 22.067950 13.424804 24.521911 -0.000175 0.000147 0.000051 df H 20.971495 16.561096 23.824408 -0.000173 -0.000103 0.000168 df binding energy -20.8414174Ha -567.12406eV -13078.448kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.9226718Ha Electrostatic = 2.8391044Ha Exchange-correlation = 7.3358520Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3996243Ha ===================== Total DFT-D energy = -18979.0238275Ha Total Energy Binding E Time Iter Ef -18979.023827Ha -20.8414174Ha 310.7m 15 Df binding energy extrapolated to T=0K -20.8414174 Ha -567.12406 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 333 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.813657 11.114404 9.365585 2 S 7.502984 11.491066 11.381958 3 Au 8.380541 9.928257 4.657873 4 S 7.221103 10.466870 2.589149 5 Au 9.557346 12.833592 7.017916 6 Au 11.583946 14.086325 8.510289 7 Au 7.236794 13.363220 5.521109 8 Au 7.766095 8.166848 6.986002 9 Au 5.676305 9.313732 8.466609 10 Au 8.501486 5.912724 5.484632 11 Au 12.378172 11.921195 7.035536 12 Au 14.467840 10.723373 8.401539 13 Au 11.649332 14.219294 5.674488 14 Au 14.339673 10.713186 5.546722 15 Au 7.170933 11.068460 7.006443 16 S 3.997866 8.389892 9.940100 17 S 16.115171 10.403079 3.936352 18 Au 12.710147 8.975269 7.019855 19 Au 11.563060 10.437249 9.373344 20 S 12.515821 11.366266 11.414943 21 Au 10.775816 11.450461 4.682103 22 S 11.848189 12.230642 2.642869 23 Au 12.740826 6.580791 8.497445 24 S 11.135694 16.309867 4.571013 25 S 11.566181 15.871741 10.123268 26 Au 10.499358 7.005002 6.994622 27 S 14.279075 5.657009 10.108534 28 Au 12.867691 6.496449 5.655795 29 S 14.917279 5.903519 4.520135 30 S 16.390597 9.814819 9.547072 31 Au 8.426741 5.750894 8.327304 32 S 6.654159 4.549203 9.442924 33 S 7.268156 4.547006 3.925520 34 S 6.653290 15.089520 3.950370 35 Au 9.594674 8.390262 9.352669 36 S 9.854637 7.099182 11.397167 37 Au 10.894169 8.618974 4.649929 38 S 11.053432 7.288163 2.615379 39 Au 7.140832 13.482375 8.362714 40 Au 5.537044 9.303142 5.624367 41 S 3.974498 7.834183 4.518436 42 S 6.924049 15.597114 9.511240 43 Au 5.292440 6.454890 9.607822 44 Au 5.606630 6.157492 4.308853 45 Au 9.252476 15.774981 9.734159 46 Au 8.877388 15.724669 4.348178 47 Au 15.365868 7.709842 9.738014 48 Au 15.568600 8.150006 4.307543 49 Au 10.974226 5.237282 3.772181 50 S 11.002959 3.067486 4.696487 51 Au 11.089560 3.328045 7.023613 52 Au 10.584416 5.166813 10.265952 53 S 11.238130 3.095214 9.349501 54 Au 13.658814 13.219562 3.771670 55 S 15.523520 14.334093 4.687801 56 Au 15.244562 14.244547 7.013250 57 Au 13.864275 12.920305 10.271246 58 S 15.337807 14.506331 9.342025 59 Au 5.458185 11.546070 3.709297 60 S 3.557122 12.619494 4.594646 61 Au 3.702880 12.386595 6.921780 62 Au 5.497511 11.850637 10.197986 63 S 3.401481 12.348300 9.244432 64 Au 10.012637 9.986949 7.012133 65 C 3.742568 8.351545 2.766378 66 C 6.860608 3.082961 4.966505 67 C 2.523764 8.277197 8.843415 68 C 7.110504 4.246808 11.200697 69 C 3.088550 14.118165 9.630235 70 C 2.128923 11.544950 4.170823 71 C 8.199321 11.820930 1.827687 72 C 7.304447 9.832412 12.136880 73 C 6.393579 15.302333 11.247421 74 C 12.234043 17.285725 9.153372 75 C 11.708004 16.263240 2.821607 76 C 5.564872 16.188364 4.945802 77 C 12.554141 10.719755 1.876824 78 C 15.262734 16.120978 4.338292 79 C 17.034272 13.924433 9.746438 80 C 11.153343 12.356675 12.145812 81 C 16.411764 10.378601 11.298191 82 C 15.142377 4.371561 9.115592 83 C 14.534541 5.454644 2.775868 84 C 17.615305 10.804952 4.920211 85 C 9.404558 7.446462 1.829978 86 C 12.664944 2.385157 4.307299 87 C 9.877452 1.917199 9.714723 88 C 11.363516 7.788909 12.179421 89 H 3.212039 7.539198 2.252558 90 H 4.703031 8.546295 2.278949 91 H 3.133998 9.263371 2.754749 92 H 6.594956 3.377653 5.987189 93 H 7.758836 2.453295 4.984494 94 H 6.029618 2.546317 4.491270 95 H 1.830199 7.548033 9.281546 96 H 2.798795 7.978824 7.826218 97 H 2.065865 9.274444 8.828472 98 H 7.952716 3.545851 11.219654 99 H 6.236327 3.799790 11.691411 100 H 7.400096 5.173385 11.706566 101 H 3.008128 14.214860 10.720819 102 H 2.135061 14.397832 9.163685 103 H 3.892959 14.756949 9.247682 104 H 2.263360 10.532857 4.568756 105 H 2.036088 11.520815 3.077257 106 H 1.230697 11.999920 4.607464 107 H 7.607581 12.247018 1.007656 108 H 9.121965 11.379165 1.431070 109 H 8.455770 12.597623 2.555903 110 H 8.275553 9.529295 12.546887 111 H 6.974889 9.092329 11.399757 112 H 6.567397 9.916208 12.945460 113 H 7.001381 14.528749 11.726840 114 H 5.343064 14.988204 11.235799 115 H 6.496140 16.250685 11.790573 116 H 11.806538 17.311420 8.145212 117 H 13.322035 17.147904 9.097995 118 H 11.996741 18.210989 9.695541 119 H 11.229702 17.098293 2.293896 120 H 11.444337 15.314288 2.344193 121 H 12.796434 16.395850 2.814293 122 H 4.580298 15.705629 4.987000 123 H 5.495084 17.152987 4.426453 124 H 5.955593 16.326820 5.958869 125 H 13.180642 11.037492 1.034376 126 H 11.719840 10.103970 1.519908 127 H 13.147383 10.144544 2.595346 128 H 15.296118 16.263178 3.250067 129 H 16.083343 16.675721 4.811463 130 H 14.303903 16.465641 4.741796 131 H 17.745124 14.605182 9.260968 132 H 17.197853 12.901026 9.391637 133 H 17.157668 13.977306 10.835524 134 H 10.425631 11.656332 12.575016 135 H 10.655442 12.977086 11.392621 136 H 11.582338 12.986739 12.934911 137 H 16.679860 11.441769 11.309926 138 H 17.178540 9.793257 11.823257 139 H 15.436706 10.238091 11.775533 140 H 15.334731 4.716026 8.094642 141 H 14.483308 3.494148 9.097615 142 H 16.086209 4.126403 9.617743 143 H 13.998181 4.498278 2.776685 144 H 15.487523 5.349473 2.241013 145 H 13.913298 6.216871 2.295442 146 H 17.716837 11.897895 4.902262 147 H 18.481171 10.336820 4.434876 148 H 17.522902 10.453629 5.952655 149 H 9.324338 6.681080 1.047754 150 H 9.343753 8.446470 1.381633 151 H 8.599042 7.326955 2.562417 152 H 12.724383 2.250842 3.219853 153 H 12.749000 1.410040 4.803944 154 H 13.461062 3.051297 4.657154 155 H 9.817631 1.796083 10.803620 156 H 10.139246 0.958240 9.249769 157 H 8.922533 2.273400 9.313212 158 H 12.171680 7.919121 11.451847 159 H 11.677856 7.104101 12.976437 160 H 11.097637 8.763754 12.607334 ---------------------------------------------------------------------- Energy is -20.841417410 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.120 4.544 Dihedral: 7 39 9 40 -5.195 -5.496 Dihedral: 40 9 31 10 5.532 5.258 Dihedral: 10 31 23 28 -5.065 -5.341 Dihedral: 28 23 12 14 5.306 4.829 Dihedral: 14 12 6 13 -4.833 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 333 -18979.0238275 -0.0000465 0.000719 0.014098 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624176Ha -20.4417660Ha 1.47E-02 310.8m 1 Ef -18978.617320Ha -20.4349097Ha 1.14E-02 310.8m 2 Ef -18978.625056Ha -20.4426455Ha 2.51E-03 310.9m 3 Ef -18978.624350Ha -20.4419403Ha 1.23E-03 310.9m 4 Ef -18978.624243Ha -20.4418326Ha 8.41E-04 311.0m 5 Ef -18978.624205Ha -20.4417948Ha 5.81E-04 311.0m 6 Ef -18978.624203Ha -20.4417931Ha 9.15E-05 311.1m 7 Ef -18978.624224Ha -20.4418140Ha 3.85E-05 311.1m 8 Ef -18978.624228Ha -20.4418181Ha 1.84E-05 311.2m 9 Ef -18978.624230Ha -20.4418196Ha 1.06E-05 311.2m 10 Ef -18978.624231Ha -20.4418207Ha 5.73E-06 311.3m 11 Ef -18978.624232Ha -20.4418217Ha 2.41E-06 311.3m 12 Ef -18978.624232Ha -20.4418222Ha 1.01E-06 311.4m 13 Ef -18978.624232Ha -20.4418224Ha 6.07E-07 311.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17002Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11665Ha -3.174eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.653312 21.001974 17.697969 0.000138 -0.000058 0.000306 df S 14.176018 21.713057 21.510009 0.000067 -0.000175 0.000039 df Au 15.836794 18.765246 8.801068 -0.000226 0.000084 0.000138 df S 13.645413 19.781336 4.891687 -0.000023 -0.000213 0.000584 df Au 18.060245 24.251625 13.261814 0.000341 -0.000155 -0.000234 df Au 21.892523 26.618440 16.078460 -0.000783 0.001024 -0.000325 df Au 13.675401 25.252485 10.432925 0.000434 0.001252 -0.000319 df Au 14.674526 15.433629 13.201762 0.000214 -0.000262 -0.000098 df Au 10.723439 17.601264 15.999738 0.000587 -0.000630 0.000053 df Au 16.065927 11.172977 10.366358 -0.000837 0.000088 0.000037 df Au 23.392373 22.527372 13.292418 -0.000230 0.000227 0.000080 df Au 27.338040 20.265033 15.878626 -0.000412 0.001228 0.000274 df Au 22.014615 26.867464 10.721031 0.001001 -0.001183 -0.000071 df Au 27.098868 20.242527 10.483654 0.000842 -0.001606 -0.000055 df Au 13.550941 20.915522 13.240418 0.000047 -0.000444 0.000257 df S 7.552040 15.853419 18.781255 -0.000114 0.000344 0.000014 df S 30.456879 19.659473 7.441280 -0.000001 -0.000064 -0.000499 df Au 24.018009 16.958487 13.265702 -0.000226 0.000015 -0.000535 df Au 21.850963 19.723282 17.711832 -0.000094 -0.000143 0.000023 df S 23.647277 21.483041 21.570831 0.000051 0.000402 -0.000012 df Au 20.364952 21.637689 8.846912 -0.000244 -0.000232 0.000305 df S 22.394011 23.111496 4.994131 -0.000242 -0.000325 -0.000110 df Au 24.073990 12.435811 16.061879 0.001477 -0.000020 -0.000072 df S 21.044692 30.820761 8.636741 -0.000478 0.000149 -0.000239 df S 21.855041 29.996996 19.123558 -0.000175 -0.000211 0.000003 df Au 19.840397 13.235579 13.217733 0.000002 0.000150 0.000017 df S 26.986486 10.691348 19.099989 -0.000173 -0.000487 -0.000121 df Au 24.315995 12.274508 10.689125 -0.001477 0.000118 0.000042 df S 28.189261 11.156697 8.539602 0.000414 -0.000061 0.000280 df S 30.973031 18.549473 18.040049 0.000035 0.000520 -0.000150 df Au 15.922329 10.869870 15.738308 0.001056 -0.000165 -0.000245 df S 12.574592 8.596250 17.846032 0.000126 0.000148 0.000085 df S 13.735353 8.589908 7.422388 0.000103 0.000321 -0.000591 df S 12.571348 28.517769 7.470976 0.000407 -0.000087 0.000324 df Au 18.132902 15.854570 17.674363 0.000212 0.000243 -0.000043 df S 18.627138 13.415179 21.537422 -0.000217 0.000101 0.000264 df Au 20.584985 16.287852 8.788038 -0.000333 0.000092 0.000233 df S 20.884820 13.772884 4.942908 0.000023 -0.000038 -0.000107 df Au 13.494941 25.477020 15.804869 -0.000513 -0.000828 0.000143 df Au 10.462654 17.581747 10.627463 -0.000546 0.000784 0.000045 df S 7.511028 14.804658 8.536436 0.000000 0.000079 0.000288 df S 13.082933 29.471899 17.975280 -0.000018 0.000007 0.000261 df Au 10.002230 12.197476 18.155318 0.000194 -0.000167 -0.000256 df Au 10.593669 11.635183 8.144107 -0.000074 -0.000348 -0.000083 df Au 17.483775 29.811116 18.390417 -0.000036 0.000336 -0.000416 df Au 16.774858 29.717506 8.218760 0.000359 -0.000058 0.000502 df Au 29.038016 14.571392 18.400105 0.000107 0.000407 0.000242 df Au 29.420067 15.400739 8.139743 0.000212 -0.000174 0.000153 df Au 20.737450 9.897372 7.130205 -0.000184 0.000025 0.000033 df S 20.793703 5.795380 8.875584 -0.000296 -0.000176 0.000074 df Au 20.956036 6.285657 13.272534 0.000128 -0.000325 0.000114 df Au 20.003674 9.763260 19.398778 0.000286 0.000060 0.000074 df S 21.235969 5.845535 17.667393 -0.000241 -0.000672 0.000035 df Au 25.814760 24.980431 7.129514 -0.000119 0.000046 -0.000172 df S 29.338286 27.088423 8.859713 -0.000067 0.000185 0.000135 df Au 28.809563 26.920271 13.255715 -0.000122 -0.000231 -0.000322 df Au 26.197999 24.418493 19.409967 0.000072 0.000012 0.000014 df S 28.984916 27.414301 17.655566 0.000133 -0.000191 0.000293 df Au 10.313535 21.819701 7.010496 -0.000078 0.000001 0.000187 df S 6.721946 23.847927 8.683179 0.000212 -0.000071 -0.000221 df Au 6.997029 23.407116 13.080558 0.000135 -0.000105 0.000284 df Au 10.387193 22.392161 19.271425 -0.000384 -0.000124 -0.000051 df S 6.424831 23.335813 17.470301 0.000188 -0.000023 -0.000175 df Au 18.919902 18.871884 13.250277 0.000240 0.000125 -0.000297 df C 7.076637 15.783081 5.225508 -0.000190 0.000155 -0.000012 df C 12.965430 5.824995 9.392831 -0.000351 -0.000653 0.000451 df C 4.771110 15.638549 16.703295 -0.000287 0.000052 0.000073 df C 13.438565 8.028420 21.166306 -0.000058 0.000145 0.000006 df C 5.839314 26.680327 18.199401 0.000045 -0.000209 -0.000150 df C 4.022765 21.816018 7.882394 0.000119 -0.000019 -0.000037 df C 15.494385 22.343621 3.454989 -0.000059 0.000001 0.000040 df C 13.801398 18.575405 22.933373 -0.000039 0.000185 -0.000059 df C 12.085673 28.913359 21.257388 0.000326 -0.000041 -0.000369 df C 23.115752 32.666846 17.288153 -0.000081 -0.000104 0.000269 df C 22.121763 30.729871 5.331205 -0.000168 0.000026 0.000068 df C 10.516651 30.594014 9.355244 -0.000303 0.000293 -0.000042 df C 23.726753 20.256519 3.545896 0.000068 -0.000192 -0.000242 df C 28.843643 30.464501 8.198649 0.000139 -0.000151 -0.000001 df C 32.189882 26.312189 18.418543 0.000039 0.000162 -0.000013 df C 21.072525 23.356668 22.949492 0.000245 -0.000233 -0.000121 df C 31.011269 19.612868 21.353561 -0.000277 -0.000045 0.000610 df C 28.614504 8.264303 17.218124 -0.000214 -0.000033 0.000112 df C 27.462580 10.308931 5.243014 -0.000062 -0.000230 -0.000271 df C 33.290708 20.417004 9.308074 0.000497 0.000308 0.000092 df C 17.766609 14.068816 3.460425 0.000640 -0.000094 0.000160 df C 23.935761 4.508003 8.140341 0.000204 -0.000030 -0.000140 df C 18.661961 3.623085 18.357548 0.000222 0.000011 -0.000119 df C 21.480572 14.717938 23.015599 0.000124 0.000030 0.000073 df H 6.072897 14.249382 4.252889 -0.000151 -0.000466 -0.000084 df H 8.893923 16.144709 4.306929 0.000076 0.000003 0.000207 df H 5.930842 17.507894 5.200978 -0.000051 0.000192 -0.000013 df H 12.458612 6.385012 11.319967 0.000394 0.000078 -0.000047 df H 14.663868 4.636606 9.432707 0.000124 0.000458 -0.000072 df H 11.398100 4.807964 8.493289 -0.000099 0.000056 -0.000139 df H 3.456591 14.262575 17.528252 -0.000212 -0.000191 0.000213 df H 5.293679 15.073819 14.781231 -0.000023 0.000177 0.000040 df H 3.905599 17.522700 16.670437 -0.000013 0.000225 -0.000055 df H 15.027649 6.700844 21.205113 0.000180 0.000136 0.000123 df H 11.786145 7.189492 22.098023 -0.000121 -0.000124 -0.000203 df H 13.990624 9.779895 22.119634 -0.000070 0.000008 0.000269 df H 5.687332 26.863752 20.260193 0.000113 0.000204 0.000198 df H 4.038470 27.212191 17.318048 -0.000119 0.000008 -0.000074 df H 7.360827 27.886711 17.477380 0.000087 0.000422 -0.000094 df H 4.278914 19.902914 8.632932 -0.000001 -0.000365 0.000049 df H 3.845266 21.771892 5.815968 -0.000168 0.000000 -0.000209 df H 2.325513 22.674100 8.709744 -0.000001 -0.000044 0.000021 df H 14.376416 23.153643 1.907177 0.000165 0.000052 -0.000386 df H 17.237718 21.508498 2.705444 -0.000110 0.000087 -0.000142 df H 15.979302 23.808009 4.835511 0.000376 0.000381 0.000160 df H 15.635906 18.002499 23.707248 -0.000362 0.000170 0.000002 df H 13.180126 17.179848 21.537235 -0.000229 0.000218 0.000070 df H 12.407607 18.731627 24.459617 0.000383 -0.000089 -0.000076 df H 13.235946 27.450607 22.161576 0.000290 0.000132 0.000056 df H 10.099149 28.320922 21.237675 -0.000673 -0.000183 -0.000240 df H 12.281742 30.705508 22.284500 0.000177 0.000053 0.000135 df H 22.304402 32.715591 15.384722 -0.000190 -0.000318 0.000013 df H 25.170583 32.403358 17.179095 0.000282 -0.000167 0.000129 df H 22.674117 34.416769 18.311175 0.000136 0.000249 0.000369 df H 21.220833 32.309500 4.332199 0.000015 0.000160 -0.000130 df H 21.621396 28.937353 4.427307 -0.000255 -0.000081 0.000123 df H 24.179338 30.972132 5.312691 0.000025 0.000135 -0.000024 df H 8.656130 29.681938 9.435523 0.000018 -0.000271 0.000131 df H 10.382931 32.416697 8.374726 0.000080 -0.000124 -0.000368 df H 11.256884 30.854720 11.269237 -0.000072 -0.000230 -0.000396 df H 24.913442 20.857341 1.957272 -0.000296 0.000317 0.000439 df H 22.150615 19.093893 2.869665 0.000153 0.000080 0.000285 df H 24.845265 19.166723 4.903701 0.000144 0.000168 -0.000025 df H 28.908122 30.732651 6.142159 -0.000172 0.000196 -0.000421 df H 30.394146 31.514387 9.091776 0.000108 0.000276 0.000312 df H 27.031163 31.116786 8.961045 -0.000269 0.000443 0.000201 df H 33.533872 27.596860 17.499126 0.000077 0.000009 -0.000209 df H 32.498858 24.376684 17.749759 0.000293 -0.000217 0.000180 df H 32.424975 26.414607 20.476317 0.000158 -0.000084 -0.000098 df H 19.695473 22.033752 23.758980 -0.000333 -0.000151 0.000135 df H 20.133607 24.531308 21.525481 -0.000444 0.000398 -0.000226 df H 21.881958 24.547877 24.441468 0.000141 -0.000026 0.000145 df H 31.518176 21.620862 21.376684 0.000098 -0.000256 -0.000317 df H 32.459545 18.503646 22.342235 0.000229 -0.000153 0.000143 df H 29.169192 19.345801 22.254762 0.000132 -0.000334 -0.000045 df H 28.972810 8.918632 15.288236 -0.000072 -0.000002 0.000291 df H 27.370976 6.604761 17.183637 -0.000113 -0.000072 0.000193 df H 30.401293 7.799751 18.160801 -0.000187 0.000063 -0.000160 df H 26.452767 8.500160 5.244946 -0.000250 0.000165 -0.000067 df H 29.262976 10.115881 4.230186 -0.000009 -0.000017 -0.000203 df H 26.284755 11.749202 4.338345 -0.000013 0.000180 0.000131 df H 33.481772 22.481927 9.276795 -0.000190 0.000019 -0.000264 df H 34.928132 19.532204 8.394299 -0.000216 0.000024 0.000062 df H 33.109493 19.751950 11.258137 -0.000095 0.000235 -0.000433 df H 17.615576 12.622327 1.982253 0.000013 -0.000044 -0.000288 df H 17.646988 15.959065 2.615239 0.000002 0.000064 -0.000220 df H 16.245456 13.839948 4.846138 -0.000109 -0.000009 0.000449 df H 24.047957 4.255843 6.085882 -0.000067 -0.000093 0.000339 df H 24.096411 2.664684 9.076613 0.000048 0.000152 -0.000003 df H 25.440434 5.766788 8.801955 0.000318 0.000034 -0.000086 df H 18.547203 3.396906 20.415319 -0.000106 0.000021 -0.000125 df H 19.154786 1.809147 17.481412 -0.000044 0.000115 -0.000244 df H 16.857597 4.297841 17.598859 0.000090 -0.000157 0.000043 df H 23.005386 14.964110 21.638654 -0.000089 -0.000054 -0.000057 df H 22.073732 13.421978 24.519031 -0.000337 0.000296 -0.000207 df H 20.979668 16.559290 23.824355 -0.000049 -0.000389 -0.000006 df binding energy -20.8414620Ha -567.12528eV -13078.476kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.9442402Ha Electrostatic = 2.8612890Ha Exchange-correlation = 7.3352065Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3996396Ha ===================== Total DFT-D energy = -18979.0238721Ha Total Energy Binding E Time Iter Ef -18979.023872Ha -20.8414620Ha 311.6m 15 Df binding energy extrapolated to T=0K -20.8414620 Ha -567.12528 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 334 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.812553 11.113766 9.365362 2 S 7.501625 11.490055 11.382607 3 Au 8.380470 9.930141 4.657324 4 S 7.220842 10.467832 2.588569 5 Au 9.557070 12.833407 7.017850 6 Au 11.585024 14.085872 8.508355 7 Au 7.236711 13.363040 5.520866 8 Au 7.765425 8.167125 6.986071 9 Au 5.674600 9.314188 8.466697 10 Au 8.501723 5.912485 5.485641 11 Au 12.378711 11.920972 7.034045 12 Au 14.466668 10.723794 8.402607 13 Au 11.649632 14.217650 5.673325 14 Au 14.340103 10.711884 5.547711 15 Au 7.170849 11.068017 7.006527 16 S 3.996368 8.389268 9.938612 17 S 16.117086 10.403345 3.937756 18 Au 12.709783 8.974045 7.019907 19 Au 11.563031 10.437111 9.372698 20 S 12.513600 11.368335 11.414792 21 Au 10.776669 11.450172 4.681584 22 S 11.850400 12.230077 2.642780 23 Au 12.739407 6.580748 8.499580 24 S 11.136372 16.309644 4.570367 25 S 11.565190 15.873726 10.119751 26 Au 10.499086 7.003967 6.994523 27 S 14.280633 5.657617 10.107279 28 Au 12.867470 6.495390 5.656441 29 S 14.917114 5.903870 4.518963 30 S 16.390222 9.815958 9.546383 31 Au 8.425734 5.752088 8.328354 32 S 6.654188 4.548940 9.443713 33 S 7.268436 4.545584 3.927759 34 S 6.652471 15.090953 3.953470 35 Au 9.595519 8.389877 9.352870 36 S 9.857057 7.099007 11.397113 37 Au 10.893105 8.619160 4.650430 38 S 11.051771 7.288297 2.615674 39 Au 7.141215 13.481858 8.363577 40 Au 5.536598 9.303860 5.623811 41 S 3.974665 7.834288 4.517288 42 S 6.923190 15.595858 9.512108 43 Au 5.292952 6.454626 9.607380 44 Au 5.605928 6.157074 4.309676 45 Au 9.252015 15.775363 9.731790 46 Au 8.876873 15.725827 4.349181 47 Au 15.366256 7.710849 9.736916 48 Au 15.568429 8.149720 4.307366 49 Au 10.973786 5.237464 3.773142 50 S 11.003554 3.066783 4.696757 51 Au 11.089456 3.326226 7.023522 52 Au 10.585488 5.166495 10.265391 53 S 11.237591 3.093324 9.349182 54 Au 13.660583 13.219075 3.772776 55 S 15.525153 14.334576 4.688358 56 Au 15.245364 14.245594 7.014622 57 Au 13.863384 12.921710 10.271312 58 S 15.338157 14.507023 9.342923 59 Au 5.457688 11.546489 3.709795 60 S 3.557100 12.619779 4.594941 61 Au 3.702668 12.386513 6.921933 62 Au 5.496666 11.849421 10.197999 63 S 3.399874 12.348781 9.244885 64 Au 10.011981 9.986571 7.011745 65 C 3.744795 8.352047 2.765219 66 C 6.861010 3.082455 4.970472 67 C 2.524763 8.275564 8.839003 68 C 7.111382 4.248457 11.200727 69 C 3.090032 14.118621 9.630708 70 C 2.128756 11.544539 4.171183 71 C 8.199275 11.823735 1.828301 72 C 7.303385 9.829681 12.135818 73 C 6.395463 15.300291 11.248925 74 C 12.232329 17.286550 9.148497 75 C 11.706333 16.261547 2.821152 76 C 5.565172 16.189655 4.950582 77 C 12.555657 10.719288 1.876407 78 C 15.263399 16.121120 4.338538 79 C 17.034152 13.923811 9.746673 80 C 11.151100 12.359816 12.144348 81 C 16.410457 10.378683 11.299818 82 C 15.142143 4.373281 9.111439 83 C 14.532572 5.455251 2.774483 84 C 17.616684 10.804213 4.925621 85 C 9.401684 7.444897 1.831178 86 C 12.666259 2.385533 4.307683 87 C 9.875484 1.917254 9.714396 88 C 11.367029 7.788397 12.179331 89 H 3.213639 7.540448 2.250532 90 H 4.706461 8.543412 2.279129 91 H 3.138466 9.264778 2.752239 92 H 6.592814 3.378803 5.990269 93 H 7.759785 2.453586 4.991574 94 H 6.031615 2.544265 4.494455 95 H 1.829149 7.547430 9.275551 96 H 2.801294 7.976722 7.821891 97 H 2.066754 9.272613 8.821615 98 H 7.952289 3.545934 11.221263 99 H 6.236959 3.804515 11.693770 100 H 7.403519 5.175298 11.705206 101 H 3.009606 14.215685 10.721232 102 H 2.137066 14.400071 9.164316 103 H 3.895182 14.757012 9.248631 104 H 2.264304 10.532168 4.568351 105 H 2.034827 11.521189 3.077678 106 H 1.230608 11.998617 4.608998 107 H 7.607672 12.252380 1.009234 108 H 9.121807 11.381807 1.431659 109 H 8.455882 12.598656 2.558842 110 H 8.274165 9.526512 12.545335 111 H 6.974622 9.091184 11.397014 112 H 6.565823 9.912350 12.943472 113 H 7.004161 14.526236 11.727401 114 H 5.344240 14.986787 11.238493 115 H 6.499218 16.248655 11.792450 116 H 11.802981 17.312345 8.141244 117 H 13.319699 17.147119 9.090785 118 H 11.998626 18.212570 9.689856 119 H 11.229581 17.097451 2.292501 120 H 11.441550 15.312988 2.342830 121 H 12.795155 16.389746 2.811355 122 H 4.580626 15.707005 4.993064 123 H 5.494411 17.154177 4.431714 124 H 5.956886 16.327615 5.963424 125 H 13.183626 11.037230 1.035744 126 H 11.721601 10.104053 1.518561 127 H 13.147548 10.142593 2.594927 128 H 15.297519 16.263019 3.250290 129 H 16.083890 16.676695 4.811161 130 H 14.304275 16.466294 4.741981 131 H 17.745361 14.603629 9.260139 132 H 17.197655 12.899585 9.392768 133 H 17.158558 13.978008 10.835600 134 H 10.422396 11.659759 12.572711 135 H 10.654246 12.981409 11.390794 136 H 11.579433 12.990177 12.933868 137 H 16.678700 11.441268 11.312054 138 H 17.176852 9.791708 11.823002 139 H 15.435672 10.237357 11.776713 140 H 15.331751 4.719537 8.090186 141 H 14.484097 3.495089 9.093189 142 H 16.087671 4.127451 9.610282 143 H 13.998201 4.498091 2.775506 144 H 15.485300 5.353094 2.238518 145 H 13.909293 6.217410 2.295753 146 H 17.717790 11.896923 4.909068 147 H 18.483171 10.335997 4.442072 148 H 17.520789 10.452282 5.957549 149 H 9.321762 6.679448 1.048963 150 H 9.338384 8.445173 1.383925 151 H 8.596725 7.323785 2.564466 152 H 12.725631 2.252095 3.220510 153 H 12.751271 1.410090 4.803137 154 H 13.462498 3.051653 4.657794 155 H 9.814757 1.797565 10.803322 156 H 10.136276 0.957360 9.250765 157 H 8.920656 2.274320 9.312915 158 H 12.173926 7.918666 11.450683 159 H 11.680916 7.102605 12.974913 160 H 11.101962 8.762799 12.607306 ---------------------------------------------------------------------- Energy is -20.841462011 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.090 4.544 Dihedral: 7 39 9 40 -5.160 -5.496 Dihedral: 40 9 31 10 5.510 5.258 Dihedral: 10 31 23 28 -5.055 -5.341 Dihedral: 28 23 12 14 5.292 4.829 Dihedral: 14 12 6 13 -4.804 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 334 -18979.0238721 -0.0000446 0.000673 0.015979 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624179Ha -20.4417686Ha 1.47E-02 311.7m 1 Ef -18978.617336Ha -20.4349260Ha 1.14E-02 311.8m 2 Ef -18978.625077Ha -20.4426665Ha 2.51E-03 311.8m 3 Ef -18978.624370Ha -20.4419600Ha 1.22E-03 311.9m 4 Ef -18978.624262Ha -20.4418522Ha 8.34E-04 311.9m 5 Ef -18978.624225Ha -20.4418151Ha 5.76E-04 312.0m 6 Ef -18978.624224Ha -20.4418139Ha 9.14E-05 312.0m 7 Ef -18978.624245Ha -20.4418346Ha 3.87E-05 312.1m 8 Ef -18978.624249Ha -20.4418389Ha 1.85E-05 312.1m 9 Ef -18978.624250Ha -20.4418404Ha 1.06E-05 312.2m 10 Ef -18978.624251Ha -20.4418413Ha 6.24E-06 312.2m 11 Ef -18978.624252Ha -20.4418423Ha 2.49E-06 312.3m 12 Ef -18978.624253Ha -20.4418428Ha 1.05E-06 312.3m 13 Ef -18978.624253Ha -20.4418430Ha 6.29E-07 312.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17005Ha -4.627eV Energy of Lowest Unoccupied Molecular Orbital: -0.11670Ha -3.176eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.651610 21.001687 17.697833 0.000098 -0.000061 0.000208 df S 14.173526 21.711468 21.512253 -0.000067 0.000182 -0.000019 df Au 15.838386 18.769143 8.798883 -0.000152 0.000132 0.000144 df S 13.645360 19.783926 4.889563 -0.000031 -0.000398 0.000590 df Au 18.059231 24.253272 13.261859 0.000235 -0.000101 -0.000193 df Au 21.893458 26.616868 16.077764 -0.000773 0.000893 -0.000413 df Au 13.676184 25.251935 10.431512 0.000466 0.001259 -0.000415 df Au 14.673911 15.435671 13.201673 0.000232 -0.000244 -0.000123 df Au 10.719729 17.603733 15.999740 0.000421 -0.000659 0.000185 df Au 16.066870 11.173390 10.367776 -0.000716 0.000124 0.000077 df Au 23.393766 22.527602 13.290386 -0.000085 0.000269 -0.000066 df Au 27.334684 20.265202 15.881874 -0.000431 0.001231 0.000315 df Au 22.016638 26.865985 10.720782 0.001087 -0.001325 -0.000013 df Au 27.099293 20.241419 10.487154 0.000726 -0.001540 0.000099 df Au 13.552350 20.915046 13.239298 0.000149 -0.000381 0.000245 df S 7.548355 15.851160 18.776336 -0.000230 0.000406 -0.000038 df S 30.460681 19.660502 7.447245 -0.000103 -0.000016 -0.000648 df Au 24.016841 16.956275 13.266401 -0.000236 -0.000035 -0.000523 df Au 21.852262 19.724187 17.711054 0.000000 -0.000210 0.000041 df S 23.642970 21.486957 21.571325 -0.000016 0.000266 -0.000046 df Au 20.367426 21.638747 8.845171 -0.000216 -0.000247 0.000275 df S 22.397386 23.111000 4.991920 -0.000169 -0.000242 -0.000086 df Au 24.068816 12.435830 16.065823 0.001462 -0.000028 0.000084 df S 21.047264 30.820769 8.636911 -0.000244 0.000297 -0.000280 df S 21.851157 30.002288 19.118230 -0.000277 -0.000161 0.000036 df Au 19.839058 13.235853 13.216590 -0.000074 0.000105 -0.000079 df S 26.990357 10.693482 19.095731 -0.000097 -0.000243 -0.000199 df Au 24.315130 12.272052 10.689511 -0.001464 0.000049 -0.000066 df S 28.187835 11.157288 8.537071 0.000473 0.000011 0.000190 df S 30.972206 18.550990 18.038108 0.000093 0.000218 -0.000642 df Au 15.920724 10.872290 15.740184 0.001012 -0.000186 -0.000168 df S 12.575929 8.595629 17.847960 0.000159 0.000121 0.000343 df S 13.735039 8.586973 7.428230 0.000168 0.000097 -0.000524 df S 12.569967 28.521783 7.476901 0.000438 -0.000145 0.000364 df Au 18.135804 15.855413 17.674582 0.000244 0.000195 0.000033 df S 18.632274 13.416431 21.536089 -0.000255 0.000002 0.000079 df Au 20.584412 16.289153 8.787845 -0.000340 0.000132 0.000261 df S 20.881325 13.773367 4.942710 0.000255 -0.000028 -0.000023 df Au 13.493673 25.474150 15.805530 -0.000505 -0.000822 0.000179 df Au 10.462698 17.582885 10.625985 -0.000550 0.000837 -0.000013 df S 7.510945 14.804450 8.534801 0.000047 -0.000061 0.000131 df S 13.080130 29.468300 17.975061 0.000004 0.000000 0.000102 df Au 10.003251 12.196811 18.153958 0.000276 -0.000214 -0.000260 df Au 10.592097 11.635023 8.147563 -0.000297 -0.000112 -0.000037 df Au 17.481461 29.811594 18.384945 0.000062 0.000317 -0.000396 df Au 16.773803 29.720966 8.221383 0.000129 -0.000090 0.000430 df Au 29.038659 14.573089 18.396309 0.000050 0.000373 0.000266 df Au 29.418517 15.400527 8.140430 0.000113 -0.000386 0.000166 df Au 20.736975 9.897981 7.131462 -0.000194 0.000099 0.000052 df S 20.795871 5.794375 8.875603 -0.000211 -0.000212 0.000124 df Au 20.955084 6.282849 13.272097 0.000086 -0.000339 0.000080 df Au 20.004626 9.763513 19.397560 0.000216 0.000163 0.000119 df S 21.234262 5.843505 17.666761 -0.000167 -0.000706 -0.000002 df Au 25.815576 24.980892 7.129866 -0.000195 0.000097 -0.000125 df S 29.339702 27.088539 8.858646 -0.000063 0.000288 -0.000211 df Au 28.811418 26.920669 13.257653 -0.000131 -0.000225 0.000064 df Au 26.196533 24.421456 19.410808 0.000077 0.000052 0.000014 df S 28.986465 27.415180 17.655906 0.000220 -0.000156 0.000165 df Au 10.312217 21.820234 7.010904 -0.000179 0.000026 0.000266 df S 6.721184 23.847984 8.684556 0.000297 -0.000037 -0.000135 df Au 6.996433 23.405915 13.081159 0.000190 -0.000121 0.000073 df Au 10.386361 22.390680 19.272918 -0.000139 -0.000155 0.000026 df S 6.421818 23.336629 17.472540 -0.000095 0.000248 -0.000024 df Au 18.919461 18.873399 13.249650 0.000174 0.000103 -0.000292 df C 7.082586 15.783182 5.224115 -0.000219 0.000334 0.000097 df C 12.966081 5.825507 9.401291 -0.000123 -0.000301 0.000211 df C 4.772648 15.635032 16.693870 0.000009 -0.000009 0.000299 df C 13.441368 8.030674 21.166058 0.000009 0.000194 -0.000551 df C 5.841451 26.680532 18.200471 0.000080 -0.000389 -0.000115 df C 4.021443 21.816086 7.882785 0.000016 -0.000065 -0.000089 df C 15.494761 22.349527 3.456186 0.000048 0.000152 -0.000106 df C 13.798917 18.569636 22.932007 -0.000038 -0.000236 0.000197 df C 12.090132 28.909135 21.260022 0.000409 -0.000048 -0.000345 df C 23.111732 32.668266 17.277369 -0.000014 0.000018 0.000336 df C 22.118436 30.725513 5.331119 -0.000395 0.000212 0.000694 df C 10.517764 30.596009 9.365633 -0.000208 0.000171 -0.000155 df C 23.730140 20.255614 3.544182 -0.000005 -0.000060 -0.000374 df C 28.845582 30.464097 8.198596 0.000092 -0.000200 0.000006 df C 32.190118 26.311209 18.419690 -0.000120 0.000161 0.000049 df C 21.068070 23.363126 22.947028 0.000165 -0.000209 -0.000113 df C 31.008450 19.612890 21.355318 -0.000239 0.000242 0.001015 df C 28.614842 8.268638 17.208309 -0.000258 0.000104 0.000212 df C 27.457986 10.309607 5.241418 -0.000216 -0.000368 -0.000189 df C 33.292825 20.415108 9.320438 0.000800 0.000312 0.000160 df C 17.760074 14.065150 3.461819 0.000344 -0.000070 -0.000079 df C 23.938257 4.508462 8.140825 0.000188 -0.000106 -0.000156 df C 18.657990 3.623630 18.357384 0.000225 -0.000021 -0.000141 df C 21.487392 14.716967 23.015709 0.000432 0.000225 0.000324 df H 6.076909 14.252310 4.249969 -0.000031 -0.000320 -0.000068 df H 8.901740 16.137603 4.307635 -0.000071 -0.000136 0.000281 df H 5.941577 17.510415 5.196013 0.000011 0.000009 -0.000062 df H 12.453064 6.386947 11.327057 0.000262 0.000099 0.000110 df H 14.664744 4.636792 9.447257 0.000200 0.000276 -0.000057 df H 11.401346 4.804313 8.500939 -0.000189 -0.000034 -0.000154 df H 3.454686 14.260999 17.515545 -0.000196 -0.000030 0.000073 df H 5.295623 15.069845 14.772133 -0.000168 0.000214 0.000045 df H 3.905804 17.518340 16.657607 -0.000057 0.000093 -0.000111 df H 15.027550 6.699502 21.207464 0.000228 0.000150 0.000203 df H 11.787741 7.197972 22.102354 -0.000264 -0.000130 -0.000080 df H 13.998640 9.781703 22.117446 -0.000052 -0.000018 0.000315 df H 5.688332 26.864754 20.260622 0.000132 0.000200 0.000022 df H 4.042444 27.215547 17.318109 0.000015 -0.000023 -0.000030 df H 7.364502 27.885442 17.479989 -0.000020 0.000395 -0.000045 df H 4.279855 19.902227 8.630156 0.000023 -0.000313 0.000022 df H 3.841884 21.774760 5.816571 -0.000178 -0.000024 -0.000172 df H 2.324700 22.672007 8.713311 0.000003 -0.000056 0.000019 df H 14.376684 23.164456 1.910879 0.000112 0.000143 -0.000388 df H 17.237973 21.514048 2.706452 -0.000055 -0.000006 -0.000087 df H 15.979327 23.809963 4.840804 0.000318 0.000353 0.000171 df H 15.632792 17.996297 23.705591 -0.000509 0.000182 -0.000094 df H 13.179887 17.177397 21.532237 -0.000149 0.000312 0.000144 df H 12.403374 18.723813 24.456297 0.000441 -0.000069 -0.000171 df H 13.241538 27.445405 22.161732 0.000330 0.000082 0.000117 df H 10.102620 28.318284 21.244891 -0.000819 -0.000212 -0.000225 df H 12.290353 30.701141 22.286832 0.000194 0.000089 0.000153 df H 22.296564 32.717082 15.376153 -0.000096 -0.000279 0.000174 df H 25.164808 32.400888 17.163116 -0.000050 -0.000096 0.000129 df H 22.678577 34.420915 18.297877 0.000284 0.000081 0.000167 df H 21.220588 32.307097 4.330819 -0.000144 0.000299 -0.000304 df H 21.614356 28.933990 4.425394 -0.000065 -0.000255 -0.000124 df H 24.177694 30.957473 5.306046 0.000167 -0.000073 -0.000149 df H 8.656644 29.685350 9.446749 0.000018 -0.000183 0.000136 df H 10.382369 32.419687 8.387246 0.000024 -0.000142 -0.000327 df H 11.258275 30.856220 11.279908 -0.000114 -0.000154 -0.000290 df H 24.920951 20.855930 1.958855 -0.000315 0.000261 0.000533 df H 22.155375 19.093333 2.863959 0.000227 -0.000015 0.000275 df H 24.844919 19.163001 4.903016 0.000144 0.000103 -0.000046 df H 28.912596 30.732367 6.142596 -0.000064 0.000170 -0.000279 df H 30.395786 31.514107 9.091340 0.000018 0.000254 0.000193 df H 27.033314 31.117052 8.960538 -0.000206 0.000436 0.000236 df H 33.534765 27.594625 17.499237 0.000087 0.000029 -0.000207 df H 32.499349 24.374877 17.752408 0.000362 -0.000305 0.000129 df H 32.425920 26.416233 20.477181 0.000184 -0.000027 -0.000131 df H 19.689342 22.040929 23.754373 -0.000276 -0.000147 0.000100 df H 20.132356 24.538914 21.522218 -0.000368 0.000401 -0.000136 df H 21.875828 24.554411 24.439884 0.000089 0.000034 0.000130 df H 31.514784 21.620597 21.380803 0.000016 -0.000348 -0.000271 df H 32.456330 18.500890 22.340466 0.000112 -0.000183 -0.000005 df H 29.166843 19.344468 22.257131 0.000167 -0.000295 0.000074 df H 28.968145 8.924472 15.278179 -0.000103 -0.000069 0.000351 df H 27.373575 6.607342 17.173462 -0.000008 -0.000140 0.000117 df H 30.404220 7.802636 18.145153 -0.000222 -0.000009 -0.000231 df H 26.453088 8.498365 5.244298 -0.000217 0.000215 -0.000040 df H 29.257913 10.121990 4.226113 0.000094 -0.000010 -0.000224 df H 26.275797 11.748092 4.339112 -0.000036 0.000251 0.000108 df H 33.485079 22.479772 9.291075 -0.000185 -0.000041 -0.000229 df H 34.931077 19.529897 8.409795 -0.000339 0.000102 0.000153 df H 33.106772 19.749623 11.269624 -0.000087 0.000300 -0.000506 df H 17.610737 12.618668 1.984032 0.000006 -0.000004 -0.000158 df H 17.635023 15.955913 2.619361 -0.000044 -0.000009 -0.000128 df H 16.241378 13.832244 4.848869 -0.000005 0.000008 0.000321 df H 24.051030 4.259238 6.086605 -0.000090 -0.000078 0.000543 df H 24.100610 2.663825 9.073484 0.000115 0.000231 -0.000114 df H 25.442423 5.766615 8.804075 0.000264 -0.000033 -0.000118 df H 18.542421 3.399818 20.415057 -0.000109 0.000033 -0.000248 df H 19.149587 1.807879 17.484318 -0.000033 0.000081 -0.000176 df H 16.854005 4.299424 17.598495 0.000045 -0.000131 0.000096 df H 23.010199 14.963663 21.637865 -0.000331 -0.000046 0.000105 df H 22.079311 13.417539 24.515774 -0.000446 0.000346 -0.000381 df H 20.989160 16.557638 23.826018 0.000081 -0.000537 -0.000128 df binding energy -20.8415143Ha -567.12670eV -13078.509kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.9632328Ha Electrostatic = 2.8801075Ha Exchange-correlation = 7.3353600Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3996713Ha ===================== Total DFT-D energy = -18979.0239243Ha Total Energy Binding E Time Iter Ef -18979.023924Ha -20.8415143Ha 312.6m 15 Df binding energy extrapolated to T=0K -20.8415143 Ha -567.12670 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 335 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.811653 11.113614 9.365290 2 S 7.500307 11.489214 11.383794 3 Au 8.381313 9.932203 4.656168 4 S 7.220813 10.469203 2.587445 5 Au 9.556534 12.834279 7.017874 6 Au 11.585519 14.085040 8.507986 7 Au 7.237125 13.362748 5.520119 8 Au 7.765099 8.168205 6.986024 9 Au 5.672636 9.315494 8.466698 10 Au 8.502221 5.912703 5.486391 11 Au 12.379448 11.921094 7.032969 12 Au 14.464892 10.723883 8.404326 13 Au 11.650703 14.216867 5.673194 14 Au 14.340328 10.711298 5.549563 15 Au 7.171595 11.067766 7.005935 16 S 3.994417 8.388072 9.936009 17 S 16.119098 10.403890 3.940912 18 Au 12.709165 8.972874 7.020277 19 Au 11.563719 10.437590 9.372286 20 S 12.511321 11.370408 11.415054 21 Au 10.777978 11.450732 4.680663 22 S 11.852186 12.229815 2.641610 23 Au 12.736669 6.580758 8.501667 24 S 11.137732 16.309648 4.570457 25 S 11.563134 15.876527 10.116932 26 Au 10.498377 7.004112 6.993918 27 S 14.282682 5.658747 10.105025 28 Au 12.867013 6.494090 5.656646 29 S 14.916360 5.904182 4.517623 30 S 16.389785 9.816761 9.545356 31 Au 8.424884 5.753368 8.329347 32 S 6.654895 4.548611 9.444734 33 S 7.268270 4.544030 3.930850 34 S 6.651740 15.093078 3.956605 35 Au 9.597054 8.390323 9.352986 36 S 9.859775 7.099670 11.396407 37 Au 10.892802 8.619848 4.650327 38 S 11.049921 7.288552 2.615570 39 Au 7.140544 13.480339 8.363926 40 Au 5.536621 9.304462 5.623029 41 S 3.974621 7.834177 4.516422 42 S 6.921707 15.593953 9.511993 43 Au 5.293493 6.454275 9.606661 44 Au 5.605096 6.156989 4.311505 45 Au 9.250791 15.775616 9.728894 46 Au 8.876314 15.727658 4.350568 47 Au 15.366597 7.711747 9.734907 48 Au 15.567609 8.149608 4.307730 49 Au 10.973535 5.237786 3.773807 50 S 11.004701 3.066251 4.696767 51 Au 11.088953 3.324741 7.023291 52 Au 10.585992 5.166628 10.264747 53 S 11.236687 3.092249 9.348847 54 Au 13.661015 13.219319 3.772962 55 S 15.525902 14.334638 4.687794 56 Au 15.246346 14.245804 7.015648 57 Au 13.862608 12.923278 10.271757 58 S 15.338977 14.507489 9.343103 59 Au 5.456990 11.546770 3.710011 60 S 3.556697 12.619809 4.595669 61 Au 3.702353 12.385877 6.922251 62 Au 5.496225 11.848638 10.198789 63 S 3.398280 12.349212 9.246070 64 Au 10.011748 9.987373 7.011413 65 C 3.747943 8.352100 2.764482 66 C 6.861355 3.082726 4.974949 67 C 2.525576 8.273703 8.834016 68 C 7.112865 4.249650 11.200595 69 C 3.091163 14.118730 9.631275 70 C 2.128056 11.544576 4.171390 71 C 8.199475 11.826861 1.828935 72 C 7.302072 9.826628 12.135095 73 C 6.397822 15.298055 11.250319 74 C 12.230202 17.287302 9.142790 75 C 11.704572 16.259241 2.821107 76 C 5.565761 16.190711 4.956079 77 C 12.557449 10.718809 1.875500 78 C 15.264425 16.120906 4.338510 79 C 17.034277 13.923292 9.747280 80 C 11.148743 12.363234 12.143044 81 C 16.408965 10.378695 11.300748 82 C 15.142322 4.375575 9.106245 83 C 14.530140 5.455609 2.773639 84 C 17.617804 10.803210 4.932163 85 C 9.398226 7.442957 1.831916 86 C 12.667580 2.385775 4.307939 87 C 9.873383 1.917542 9.714309 88 C 11.370638 7.787883 12.179388 89 H 3.215762 7.541998 2.248987 90 H 4.710598 8.539652 2.279502 91 H 3.144147 9.266112 2.749612 92 H 6.589878 3.379827 5.994020 93 H 7.760248 2.453685 4.999273 94 H 6.033332 2.542333 4.498503 95 H 1.828141 7.546595 9.268827 96 H 2.802323 7.974618 7.817076 97 H 2.066862 9.270307 8.814826 98 H 7.952237 3.545224 11.222507 99 H 6.237804 3.809003 11.696062 100 H 7.407761 5.176254 11.704048 101 H 3.010135 14.216215 10.721460 102 H 2.139169 14.401847 9.164348 103 H 3.897126 14.756341 9.250012 104 H 2.264802 10.531805 4.566882 105 H 2.033037 11.522707 3.077997 106 H 1.230178 11.997509 4.610886 107 H 7.607814 12.258102 1.011194 108 H 9.121943 11.384744 1.432193 109 H 8.455896 12.599690 2.561643 110 H 8.272517 9.523230 12.544458 111 H 6.974496 9.089887 11.394369 112 H 6.563583 9.908215 12.941715 113 H 7.007120 14.523483 11.727483 114 H 5.346076 14.985390 11.242312 115 H 6.503775 16.246344 11.793684 116 H 11.798833 17.313134 8.136710 117 H 13.316643 17.145811 9.082330 118 H 12.000986 18.214764 9.682820 119 H 11.229452 17.096180 2.291771 120 H 11.437825 15.311208 2.341818 121 H 12.794285 16.381989 2.807839 122 H 4.580899 15.708810 4.999004 123 H 5.494113 17.155759 4.438339 124 H 5.957623 16.328408 5.969070 125 H 13.187599 11.036483 1.036581 126 H 11.724120 10.103757 1.515542 127 H 13.147365 10.140623 2.594564 128 H 15.299887 16.262868 3.250522 129 H 16.084757 16.676547 4.810930 130 H 14.305414 16.466435 4.741713 131 H 17.745833 14.602446 9.260197 132 H 17.197915 12.898629 9.394170 133 H 17.159058 13.978868 10.836057 134 H 10.419151 11.663557 12.570273 135 H 10.653584 12.985434 11.389067 136 H 11.576190 12.993635 12.933030 137 H 16.676906 11.441127 11.314234 138 H 17.175150 9.790249 11.822065 139 H 15.434429 10.236652 11.777967 140 H 15.329282 4.722627 8.084864 141 H 14.485472 3.496455 9.087805 142 H 16.089220 4.128977 9.602001 143 H 13.998371 4.497141 2.775163 144 H 15.482621 5.356326 2.236363 145 H 13.904553 6.216823 2.296159 146 H 17.719541 11.895783 4.916625 147 H 18.484730 10.334776 4.450272 148 H 17.519349 10.451050 5.963628 149 H 9.319201 6.677512 1.049905 150 H 9.332052 8.443506 1.386106 151 H 8.594567 7.319708 2.565911 152 H 12.727257 2.253892 3.220893 153 H 12.753494 1.409636 4.801481 154 H 13.463550 3.051561 4.658916 155 H 9.812226 1.799106 10.803183 156 H 10.133525 0.956688 9.252303 157 H 8.918755 2.275157 9.312722 158 H 12.176473 7.918429 11.450265 159 H 11.683868 7.100256 12.973189 160 H 11.106985 8.761925 12.608186 ---------------------------------------------------------------------- Energy is -20.841514295 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.067 4.544 Dihedral: 7 39 9 40 -5.129 -5.496 Dihedral: 40 9 31 10 5.495 5.258 Dihedral: 10 31 23 28 -5.062 -5.341 Dihedral: 28 23 12 14 5.300 4.829 Dihedral: 14 12 6 13 -4.793 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 335 -18979.0239243 -0.0000523 0.001015 0.019126 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624140Ha -20.4417297Ha 1.47E-02 312.8m 1 Ef -18978.617331Ha -20.4349211Ha 1.14E-02 312.8m 2 Ef -18978.625080Ha -20.4426703Ha 2.52E-03 312.9m 3 Ef -18978.624368Ha -20.4419577Ha 1.23E-03 312.9m 4 Ef -18978.624259Ha -20.4418487Ha 8.37E-04 313.0m 5 Ef -18978.624220Ha -20.4418103Ha 5.72E-04 313.0m 6 Ef -18978.624219Ha -20.4418092Ha 9.14E-05 313.1m 7 Ef -18978.624240Ha -20.4418299Ha 3.87E-05 313.1m 8 Ef -18978.624244Ha -20.4418342Ha 1.86E-05 313.2m 9 Ef -18978.624246Ha -20.4418357Ha 1.06E-05 313.2m 10 Ef -18978.624247Ha -20.4418366Ha 6.28E-06 313.3m 11 Ef -18978.624248Ha -20.4418377Ha 2.50E-06 313.3m 12 Ef -18978.624248Ha -20.4418382Ha 1.05E-06 313.4m 13 Ef -18978.624248Ha -20.4418383Ha 6.29E-07 313.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17006Ha -4.628eV Energy of Lowest Unoccupied Molecular Orbital: -0.11673Ha -3.176eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.649819 21.001064 17.697221 0.000026 -0.000043 0.000067 df S 14.170152 21.708619 21.513803 -0.000236 0.000466 -0.000069 df Au 15.839189 18.771950 8.795544 -0.000082 0.000157 0.000121 df S 13.644580 19.788202 4.885527 -0.000048 -0.000449 0.000500 df Au 18.058019 24.254566 13.261649 0.000076 -0.000045 -0.000155 df Au 21.894846 26.615095 16.075558 -0.000774 0.000785 -0.000475 df Au 13.676757 25.251984 10.431713 0.000508 0.001237 -0.000421 df Au 14.672427 15.438343 13.201420 0.000205 -0.000187 -0.000127 df Au 10.716011 17.606134 15.999772 0.000252 -0.000718 0.000306 df Au 16.067991 11.173548 10.369871 -0.000605 0.000125 0.000103 df Au 23.394498 22.525935 13.287760 0.000124 0.000186 -0.000185 df Au 27.331700 20.266333 15.883922 -0.000478 0.001244 0.000279 df Au 22.018912 26.864862 10.719809 0.001166 -0.001318 -0.000031 df Au 27.099736 20.239547 10.490497 0.000597 -0.001478 0.000275 df Au 13.553484 20.915478 13.238377 0.000267 -0.000211 0.000256 df S 7.544765 15.847150 18.770646 -0.000255 0.000323 -0.000100 df S 30.466135 19.661103 7.454703 -0.000084 -0.000021 -0.000704 df Au 24.016070 16.953700 13.267845 -0.000204 -0.000042 -0.000462 df Au 21.854526 19.724270 17.710942 0.000172 -0.000270 0.000060 df S 23.637798 21.491571 21.572482 -0.000043 0.000073 -0.000133 df Au 20.368916 21.639486 8.843151 -0.000178 -0.000209 0.000198 df S 22.402252 23.110382 4.991362 -0.000092 -0.000145 -0.000016 df Au 24.062514 12.435903 16.070367 0.001387 -0.000010 0.000198 df S 21.050136 30.819728 8.636926 0.000035 0.000382 -0.000233 df S 21.848455 30.008861 19.109203 -0.000264 0.000059 -0.000078 df Au 19.837672 13.236437 13.216279 -0.000127 0.000066 -0.000121 df S 26.995347 10.695755 19.090816 -0.000007 0.000131 -0.000206 df Au 24.314769 12.267766 10.690649 -0.001381 -0.000093 -0.000208 df S 28.185965 11.158072 8.533911 0.000444 0.000016 0.000015 df S 30.970145 18.552285 18.037309 0.000125 -0.000067 -0.000828 df Au 15.918212 10.874790 15.742199 0.000923 -0.000250 -0.000054 df S 12.577232 8.594980 17.849202 0.000211 0.000148 0.000455 df S 13.734384 8.582945 7.436181 0.000123 -0.000274 -0.000311 df S 12.567538 28.526241 7.484772 0.000377 -0.000123 0.000425 df Au 18.138061 15.855078 17.675308 0.000264 0.000083 0.000115 df S 18.638259 13.416544 21.534868 -0.000209 -0.000136 -0.000141 df Au 20.583877 16.289134 8.787250 -0.000318 0.000096 0.000212 df S 20.877033 13.773202 4.941990 0.000498 -0.000045 0.000091 df Au 13.492267 25.471594 15.806365 -0.000499 -0.000845 0.000165 df Au 10.461648 17.585233 10.625078 -0.000557 0.000904 -0.000029 df S 7.511418 14.804166 8.531982 0.000050 -0.000168 -0.000142 df S 13.077669 29.464821 17.975601 0.000044 0.000007 -0.000078 df Au 10.004167 12.196164 18.152119 0.000293 -0.000133 -0.000233 df Au 10.591229 11.634752 8.151715 -0.000476 0.000114 -0.000002 df Au 17.479396 29.811791 18.378978 0.000102 0.000266 -0.000359 df Au 16.772208 29.724687 8.224168 -0.000130 -0.000118 0.000349 df Au 29.038539 14.574662 18.392301 -0.000045 0.000291 0.000280 df Au 29.416973 15.400925 8.141763 0.000021 -0.000482 0.000171 df Au 20.736704 9.898810 7.133332 -0.000189 0.000150 0.000107 df S 20.798098 5.794216 8.875957 -0.000007 -0.000164 0.000178 df Au 20.953981 6.279815 13.271617 0.000032 -0.000367 0.000043 df Au 20.005143 9.763219 19.395228 0.000104 0.000208 0.000122 df S 21.233269 5.842103 17.665670 0.000017 -0.000550 -0.000095 df Au 25.817877 24.980906 7.131642 -0.000264 0.000160 -0.000064 df S 29.342303 27.088184 8.858809 -0.000105 0.000286 -0.000459 df Au 28.812731 26.921530 13.259751 -0.000136 -0.000206 0.000372 df Au 26.195018 24.424271 19.412315 0.000113 0.000105 0.000023 df S 28.986458 27.416350 17.656437 0.000193 -0.000142 0.000009 df Au 10.310713 21.820975 7.010427 -0.000252 0.000016 0.000292 df S 6.720948 23.848275 8.686956 0.000369 -0.000025 0.000040 df Au 6.995826 23.404606 13.082061 0.000236 -0.000124 -0.000167 df Au 10.385036 22.389101 19.273947 0.000110 -0.000150 0.000102 df S 6.418279 23.336624 17.474656 -0.000340 0.000369 0.000050 df Au 18.918466 18.874385 13.249927 0.000084 0.000104 -0.000183 df C 7.089994 15.782995 5.221984 -0.000274 0.000529 0.000240 df C 12.967108 5.826229 9.411406 0.000063 0.000063 -0.000307 df C 4.775268 15.630715 16.681866 0.000155 0.000021 0.000629 df C 13.444750 8.033825 21.166148 -0.000051 -0.000010 -0.000916 df C 5.844428 26.681080 18.201781 0.000106 -0.000357 -0.000032 df C 4.020805 21.816483 7.883916 -0.000086 -0.000137 -0.000167 df C 15.494878 22.357693 3.458580 0.000197 0.000201 -0.000335 df C 13.795408 18.562446 22.928736 -0.000019 -0.000453 0.000439 df C 12.094541 28.904359 21.263442 0.000076 -0.000042 -0.000253 df C 23.107371 32.670465 17.263202 0.000014 0.000253 0.000469 df C 22.115410 30.719546 5.330292 -0.000307 0.000312 0.001072 df C 10.519296 30.597598 9.379092 -0.000042 0.000064 -0.000376 df C 23.734552 20.254333 3.544301 -0.000102 0.000179 -0.000359 df C 28.847920 30.463574 8.198765 0.000031 -0.000066 -0.000080 df C 32.189501 26.310229 18.420734 -0.000166 0.000117 0.000069 df C 21.062546 23.372635 22.943657 -0.000087 -0.000127 0.000094 df C 31.005146 19.612514 21.356033 -0.000073 0.000442 0.001029 df C 28.616028 8.273391 17.195789 -0.000281 0.000023 0.000454 df C 27.453128 10.311271 5.239626 -0.000168 -0.000465 -0.000014 df C 33.294611 20.412191 9.335305 0.000795 0.000327 -0.000052 df C 17.751443 14.060435 3.464439 -0.000017 0.000087 -0.000448 df C 23.940198 4.509486 8.141681 0.000005 -0.000151 -0.000034 df C 18.653338 3.625107 18.357521 0.000191 -0.000105 -0.000134 df C 21.495262 14.715022 23.014615 0.000355 0.000324 0.000560 df H 6.080665 14.256036 4.246361 0.000023 -0.000148 -0.000038 df H 8.911388 16.130075 4.307889 -0.000127 -0.000254 0.000360 df H 5.954082 17.512499 5.191366 0.000096 -0.000295 -0.000070 df H 12.446883 6.388832 11.335879 0.000085 0.000147 0.000335 df H 14.665575 4.636692 9.463907 0.000246 0.000080 -0.000052 df H 11.405750 4.801211 8.510283 -0.000076 0.000023 -0.000070 df H 3.453536 14.259057 17.499863 -0.000124 0.000192 -0.000070 df H 5.300401 15.064515 14.760538 -0.000225 0.000181 -0.000106 df H 3.907479 17.513135 16.642283 -0.000090 -0.000100 -0.000128 df H 15.027198 6.698157 21.209314 0.000253 0.000140 0.000239 df H 11.790090 7.208658 22.107246 -0.000279 -0.000097 -0.000047 df H 14.008280 9.785884 22.113472 0.000009 0.000176 0.000403 df H 5.690687 26.866139 20.261119 0.000142 0.000198 -0.000218 df H 4.047354 27.219726 17.318907 0.000177 -0.000080 0.000054 df H 7.369917 27.882626 17.482240 -0.000152 0.000296 0.000023 df H 4.282122 19.902212 8.628340 0.000077 -0.000208 -0.000036 df H 3.839858 21.777214 5.818044 -0.000177 -0.000066 -0.000080 df H 2.324271 22.670272 8.717069 -0.000007 -0.000048 0.000022 df H 14.376622 23.179448 1.917088 0.000051 0.000206 -0.000327 df H 17.237672 21.522244 2.708149 -0.000066 -0.000099 0.000003 df H 15.978506 23.812627 4.849258 0.000225 0.000350 0.000233 df H 15.629394 17.988612 23.701721 -0.000459 0.000160 -0.000157 df H 13.179046 17.173777 21.523892 -0.000125 0.000265 0.000036 df H 12.397171 18.713844 24.451086 0.000341 -0.000014 -0.000129 df H 13.247150 27.438859 22.161773 0.000404 -0.000051 0.000177 df H 10.107310 28.315094 21.251934 -0.000577 -0.000140 -0.000225 df H 12.298718 30.695920 22.290187 0.000193 0.000101 0.000136 df H 22.287563 32.720018 15.364874 -0.000012 -0.000223 0.000440 df H 25.158591 32.399436 17.143990 -0.000418 -0.000044 0.000189 df H 22.682234 34.424444 18.281565 0.000456 -0.000351 -0.000163 df H 21.221220 32.303768 4.329812 -0.000256 0.000398 -0.000407 df H 21.606087 28.929439 4.423764 0.000115 -0.000328 -0.000273 df H 24.175259 30.941048 5.299606 -0.000032 -0.000261 -0.000230 df H 8.656988 29.689284 9.460314 -0.000026 -0.000085 0.000085 df H 10.382513 32.421524 8.402517 -0.000013 -0.000351 -0.000235 df H 11.260278 30.858088 11.293798 -0.000111 -0.000022 -0.000089 df H 24.928620 20.853369 1.960718 -0.000276 0.000211 0.000479 df H 22.160352 19.092693 2.860140 0.000178 -0.000154 0.000169 df H 24.846695 19.158859 4.903901 0.000255 -0.000032 0.000034 df H 28.916798 30.731478 6.143679 0.000023 0.000143 0.000037 df H 30.397485 31.514618 9.090421 -0.000066 0.000226 0.000027 df H 27.035315 31.115074 8.959890 -0.000094 0.000326 0.000210 df H 33.534876 27.592223 17.498898 0.000120 0.000077 -0.000231 df H 32.497040 24.373067 17.754145 0.000368 -0.000396 0.000045 df H 32.425822 26.417569 20.478284 0.000200 0.000044 -0.000048 df H 19.682072 22.051797 23.748318 -0.000088 -0.000048 -0.000036 df H 20.131156 24.548135 21.516208 -0.000287 0.000359 -0.000078 df H 21.868755 24.564357 24.436824 0.000034 0.000059 0.000101 df H 31.511884 21.619544 21.385238 -0.000098 -0.000498 -0.000162 df H 32.451899 18.497659 22.338433 -0.000041 -0.000164 -0.000161 df H 29.164183 19.344590 22.260011 0.000150 -0.000225 0.000258 df H 28.962714 8.931692 15.264632 -0.000134 -0.000054 0.000142 df H 27.375821 6.611422 17.160657 0.000065 -0.000132 0.000030 df H 30.408323 7.805971 18.126561 -0.000190 -0.000068 -0.000226 df H 26.454235 8.496639 5.244091 -0.000195 0.000158 0.000026 df H 29.252236 10.129095 4.221466 0.000166 -0.000040 -0.000229 df H 26.265365 11.747855 4.339917 -0.000171 0.000468 0.000023 df H 33.489368 22.476902 9.308441 -0.000124 0.000021 -0.000206 df H 34.934771 19.526998 8.428055 -0.000317 0.000139 0.000148 df H 33.103543 19.745812 11.284460 -0.000107 0.000256 -0.000266 df H 17.603292 12.613216 1.987793 0.000025 0.000012 -0.000035 df H 17.620639 15.951327 2.624687 -0.000057 -0.000160 -0.000000 df H 16.237121 13.823353 4.855072 0.000095 0.000003 0.000280 df H 24.053777 4.264145 6.086648 -0.000133 -0.000083 0.000414 df H 24.104856 2.663083 9.070875 0.000208 0.000162 -0.000117 df H 25.442927 5.768035 8.808052 0.000255 0.000030 -0.000044 df H 18.536770 3.403951 20.415457 -0.000085 -0.000003 -0.000241 df H 19.142740 1.807034 17.487905 -0.000052 0.000025 -0.000116 df H 16.850604 4.302935 17.596492 -0.000057 -0.000068 0.000039 df H 23.015960 14.961189 21.633883 -0.000309 -0.000013 -0.000016 df H 22.087493 13.411773 24.511658 -0.000435 0.000182 -0.000348 df H 21.001213 16.556619 23.826073 0.000157 -0.000390 -0.000148 df binding energy -20.8415720Ha -567.12827eV -13078.545kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -35.9884087Ha Electrostatic = 2.9048866Ha Exchange-correlation = 7.3357615Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3997337Ha ===================== Total DFT-D energy = -18979.0239821Ha Total Energy Binding E Time Iter Ef -18979.023982Ha -20.8415720Ha 313.6m 15 Df binding energy extrapolated to T=0K -20.8415720 Ha -567.12827 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 336 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.810705 11.113285 9.364966 2 S 7.498522 11.487706 11.384614 3 Au 8.381738 9.933688 4.654401 4 S 7.220401 10.471466 2.585309 5 Au 9.555892 12.834963 7.017762 6 Au 11.586254 14.084102 8.506819 7 Au 7.237428 13.362774 5.520225 8 Au 7.764314 8.169619 6.985891 9 Au 5.670669 9.316765 8.466715 10 Au 8.502815 5.912787 5.487499 11 Au 12.379835 11.920211 7.031580 12 Au 14.463313 10.724482 8.405409 13 Au 11.651906 14.216273 5.672679 14 Au 14.340563 10.710307 5.551332 15 Au 7.172195 11.067995 7.005447 16 S 3.992518 8.385951 9.932998 17 S 16.121984 10.404208 3.944859 18 Au 12.708757 8.971512 7.021041 19 Au 11.564917 10.437634 9.372227 20 S 12.508584 11.372849 11.415666 21 Au 10.778766 11.451123 4.679594 22 S 11.854761 12.229487 2.641315 23 Au 12.733334 6.580796 8.504072 24 S 11.139252 16.309098 4.570464 25 S 11.561705 15.880006 10.112155 26 Au 10.497644 7.004421 6.993754 27 S 14.285322 5.659950 10.102425 28 Au 12.866822 6.491822 5.657248 29 S 14.915370 5.904597 4.515951 30 S 16.388695 9.817446 9.544933 31 Au 8.423555 5.754691 8.330413 32 S 6.655585 4.548267 9.445391 33 S 7.267923 4.541899 3.935058 34 S 6.650454 15.095437 3.960771 35 Au 9.598248 8.390146 9.353370 36 S 9.862942 7.099729 11.395761 37 Au 10.892519 8.619838 4.650012 38 S 11.047650 7.288465 2.615189 39 Au 7.139800 13.478987 8.364368 40 Au 5.536066 9.305705 5.622549 41 S 3.974871 7.834027 4.514930 42 S 6.920404 15.592112 9.512278 43 Au 5.293977 6.453932 9.605688 44 Au 5.604637 6.156846 4.313702 45 Au 9.249698 15.775721 9.725736 46 Au 8.875470 15.729627 4.352042 47 Au 15.366533 7.712579 9.732786 48 Au 15.566792 8.149818 4.308436 49 Au 10.973391 5.238225 3.774797 50 S 11.005879 3.066167 4.696954 51 Au 11.088369 3.323135 7.023037 52 Au 10.586266 5.166473 10.263513 53 S 11.236162 3.091508 9.348270 54 Au 13.662232 13.219326 3.773903 55 S 15.527278 14.334450 4.687880 56 Au 15.247040 14.246260 7.016758 57 Au 13.861807 12.924767 10.272555 58 S 15.338973 14.508108 9.343384 59 Au 5.456194 11.547163 3.709758 60 S 3.556572 12.619964 4.596939 61 Au 3.702032 12.385184 6.922728 62 Au 5.495524 11.847802 10.199333 63 S 3.396407 12.349210 9.247190 64 Au 10.011221 9.987894 7.011559 65 C 3.751863 8.352001 2.763355 66 C 6.861898 3.083108 4.980301 67 C 2.526963 8.271418 8.827663 68 C 7.114655 4.251317 11.200643 69 C 3.092738 14.119019 9.631968 70 C 2.127718 11.544786 4.171989 71 C 8.199536 11.831182 1.830201 72 C 7.300215 9.822823 12.133365 73 C 6.400155 15.295528 11.252129 74 C 12.227894 17.288465 9.135293 75 C 11.702971 16.256084 2.820669 76 C 5.566572 16.191552 4.963202 77 C 12.559784 10.718132 1.875563 78 C 15.265662 16.120629 4.338600 79 C 17.033950 13.922774 9.747832 80 C 11.145819 12.368266 12.141261 81 C 16.407217 10.378495 11.301126 82 C 15.142950 4.378090 9.099620 83 C 14.527570 5.456490 2.772691 84 C 17.618749 10.801666 4.940031 85 C 9.393659 7.440462 1.833302 86 C 12.668607 2.386317 4.308392 87 C 9.870922 1.918324 9.714382 88 C 11.374803 7.786854 12.178810 89 H 3.217749 7.543969 2.247077 90 H 4.715703 8.535668 2.279637 91 H 3.150764 9.267216 2.747153 92 H 6.586607 3.380824 5.998689 93 H 7.760688 2.453632 5.008084 94 H 6.035663 2.540691 4.503448 95 H 1.827533 7.545568 9.260529 96 H 2.804851 7.971798 7.810940 97 H 2.067749 9.267552 8.806717 98 H 7.952051 3.544512 11.223486 99 H 6.239047 3.814658 11.698651 100 H 7.412862 5.178467 11.701945 101 H 3.011382 14.216949 10.721722 102 H 2.141767 14.404059 9.164771 103 H 3.899992 14.754850 9.251203 104 H 2.266001 10.531797 4.565921 105 H 2.031965 11.524005 3.078776 106 H 1.229951 11.996591 4.612874 107 H 7.607781 12.266036 1.014479 108 H 9.121783 11.389081 1.433091 109 H 8.455461 12.601100 2.566117 110 H 8.270719 9.519164 12.542410 111 H 6.974051 9.087972 11.389953 112 H 6.560300 9.902940 12.938957 113 H 7.010090 14.520019 11.727505 114 H 5.348558 14.983702 11.246039 115 H 6.508201 16.243581 11.795459 116 H 11.794071 17.314688 8.130741 117 H 13.313353 17.145043 9.072209 118 H 12.002921 18.216631 9.674188 119 H 11.229786 17.094418 2.291238 120 H 11.433449 15.308800 2.340955 121 H 12.792996 16.373298 2.804431 122 H 4.581081 15.710892 5.006182 123 H 5.494189 17.156731 4.446420 124 H 5.958682 16.329397 5.976420 125 H 13.191658 11.035128 1.037567 126 H 11.726753 10.103418 1.513521 127 H 13.148305 10.138432 2.595033 128 H 15.302110 16.262398 3.251095 129 H 16.085656 16.676818 4.810444 130 H 14.306473 16.465388 4.741370 131 H 17.745892 14.601176 9.260018 132 H 17.196693 12.897672 9.395089 133 H 17.159006 13.979575 10.836641 134 H 10.415304 11.669308 12.567069 135 H 10.652949 12.990314 11.385887 136 H 11.572447 12.998898 12.931410 137 H 16.675371 11.440570 11.316581 138 H 17.172806 9.788540 11.820989 139 H 15.433021 10.236716 11.779491 140 H 15.326408 4.726448 8.077695 141 H 14.486660 3.498614 9.081029 142 H 16.091392 4.130742 9.592163 143 H 13.998978 4.496228 2.775053 144 H 15.479617 5.360086 2.233904 145 H 13.899033 6.216697 2.296585 146 H 17.721811 11.894264 4.925815 147 H 18.486685 10.333242 4.459935 148 H 17.517641 10.449034 5.971479 149 H 9.315261 6.674626 1.051895 150 H 9.324440 8.441079 1.388924 151 H 8.592315 7.315003 2.569194 152 H 12.728711 2.256488 3.220915 153 H 12.755741 1.409243 4.800100 154 H 13.463817 3.052313 4.661020 155 H 9.809236 1.801293 10.803394 156 H 10.129902 0.956241 9.254201 157 H 8.916956 2.277015 9.311662 158 H 12.179522 7.917120 11.448158 159 H 11.688198 7.097205 12.971011 160 H 11.113364 8.761386 12.608215 ---------------------------------------------------------------------- Energy is -20.841572025 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.048 4.544 Dihedral: 7 39 9 40 -5.112 -5.496 Dihedral: 40 9 31 10 5.488 5.258 Dihedral: 10 31 23 28 -5.086 -5.341 Dihedral: 28 23 12 14 5.329 4.829 Dihedral: 14 12 6 13 -4.799 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 336 -18979.0239821 -0.0000577 0.001072 0.024558 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624070Ha -20.4416604Ha 1.47E-02 313.7m 1 Ef -18978.617275Ha -20.4348646Ha 1.15E-02 313.8m 2 Ef -18978.625034Ha -20.4426242Ha 2.52E-03 313.8m 3 Ef -18978.624324Ha -20.4419139Ha 1.24E-03 313.9m 4 Ef -18978.624214Ha -20.4418036Ha 8.40E-04 313.9m 5 Ef -18978.624174Ha -20.4417640Ha 5.71E-04 314.0m 6 Ef -18978.624172Ha -20.4417621Ha 9.13E-05 314.0m 7 Ef -18978.624193Ha -20.4417826Ha 3.89E-05 314.1m 8 Ef -18978.624197Ha -20.4417871Ha 1.87E-05 314.1m 9 Ef -18978.624199Ha -20.4417886Ha 1.07E-05 314.2m 10 Ef -18978.624200Ha -20.4417895Ha 6.42E-06 314.2m 11 Ef -18978.624200Ha -20.4417904Ha 2.54E-06 314.3m 12 Ef -18978.624201Ha -20.4417909Ha 1.09E-06 314.3m 13 Ef -18978.624201Ha -20.4417910Ha 6.47E-07 314.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17006Ha -4.628eV Energy of Lowest Unoccupied Molecular Orbital: -0.11675Ha -3.177eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.647514 21.000957 17.696417 -0.000052 -0.000021 -0.000089 df S 14.166783 21.703413 21.515921 -0.000368 0.000615 -0.000046 df Au 15.840976 18.775357 8.791850 -0.000020 0.000172 0.000108 df S 13.645344 19.795586 4.880719 -0.000013 -0.000306 0.000285 df Au 18.056879 24.257144 13.261684 -0.000107 0.000032 -0.000116 df Au 21.894117 26.613148 16.075982 -0.000822 0.000690 -0.000479 df Au 13.678417 25.252324 10.432406 0.000608 0.001130 -0.000304 df Au 14.671928 15.441958 13.202160 0.000151 -0.000101 -0.000074 df Au 10.712518 17.608594 15.998469 0.000171 -0.000757 0.000317 df Au 16.068817 11.174080 10.371551 -0.000516 0.000103 0.000102 df Au 23.395360 22.525160 13.286521 0.000346 0.000030 -0.000246 df Au 27.328439 20.266635 15.886436 -0.000551 0.001241 0.000201 df Au 22.021864 26.866052 10.720605 0.001228 -0.001152 -0.000093 df Au 27.100783 20.239236 10.494805 0.000515 -0.001416 0.000422 df Au 13.555176 20.915921 13.236704 0.000384 -0.000020 0.000268 df S 7.539167 15.841900 18.762039 -0.000260 0.000153 -0.000081 df S 30.473745 19.662230 7.466064 0.000058 -0.000052 -0.000623 df Au 24.015123 16.951933 13.269734 -0.000182 -0.000038 -0.000361 df Au 21.857003 19.726059 17.711365 0.000349 -0.000319 0.000048 df S 23.631477 21.498168 21.574816 -0.000134 -0.000072 -0.000168 df Au 20.371509 21.641580 8.841017 -0.000144 -0.000157 0.000108 df S 22.406984 23.108839 4.988800 -0.000069 0.000042 0.000087 df Au 24.055622 12.435845 16.073198 0.001238 0.000048 0.000204 df S 21.053004 30.818261 8.637458 0.000204 0.000384 0.000033 df S 21.845808 30.017623 19.099924 -0.000287 0.000133 -0.000073 df Au 19.836066 13.238517 13.215327 -0.000130 0.000062 -0.000128 df S 27.001651 10.696363 19.082926 0.000095 0.000520 -0.000096 df Au 24.314385 12.263958 10.691333 -0.001260 -0.000257 -0.000329 df S 28.183391 11.159498 8.530338 0.000341 -0.000061 -0.000165 df S 30.967314 18.553033 18.038191 0.000138 -0.000271 -0.000691 df Au 15.915712 10.876625 15.743103 0.000818 -0.000350 0.000032 df S 12.579264 8.594616 17.851152 0.000272 0.000142 0.000419 df S 13.732250 8.577704 7.445927 0.000019 -0.000482 -0.000149 df S 12.564172 28.532836 7.493913 0.000270 -0.000082 0.000349 df Au 18.141637 15.855896 17.675319 0.000290 -0.000009 0.000166 df S 18.646132 13.418106 21.532878 -0.000063 -0.000206 -0.000290 df Au 20.584909 16.289797 8.785923 -0.000253 0.000029 0.000135 df S 20.869858 13.772760 4.940866 0.000565 -0.000051 0.000112 df Au 13.489333 25.467880 15.806747 -0.000507 -0.000908 0.000107 df Au 10.461156 17.587395 10.624007 -0.000586 0.000956 -0.000010 df S 7.512647 14.803839 8.529624 0.000017 -0.000245 -0.000323 df S 13.075213 29.460292 17.976109 0.000113 0.000022 -0.000306 df Au 10.003552 12.195170 18.149242 0.000244 0.000034 -0.000181 df Au 10.590862 11.633409 8.157785 -0.000537 0.000252 0.000010 df Au 17.476960 29.812336 18.372239 0.000071 0.000196 -0.000319 df Au 16.770197 29.730526 8.228587 -0.000304 -0.000096 0.000288 df Au 29.039322 14.574663 18.387061 -0.000134 0.000187 0.000281 df Au 29.416384 15.402502 8.144618 -0.000039 -0.000440 0.000160 df Au 20.736105 9.899279 7.134587 -0.000195 0.000177 0.000152 df S 20.802003 5.794410 8.876475 0.000283 -0.000106 0.000213 df Au 20.952183 6.278127 13.271352 -0.000049 -0.000372 0.000025 df Au 20.005403 9.762997 19.392984 0.000023 0.000170 0.000100 df S 21.230528 5.841470 17.664720 0.000181 -0.000291 -0.000162 df Au 25.818609 24.981794 7.131595 -0.000314 0.000242 -0.000019 df S 29.342577 27.088199 8.857933 -0.000239 0.000332 -0.000607 df Au 28.814205 26.920909 13.259712 -0.000137 -0.000197 0.000505 df Au 26.193526 24.427108 19.413781 0.000118 0.000108 0.000054 df S 28.988002 27.416176 17.655314 0.000227 -0.000105 -0.000140 df Au 10.309343 21.821760 7.008834 -0.000240 -0.000038 0.000242 df S 6.719404 23.846649 8.689889 0.000254 -0.000084 0.000193 df Au 6.995570 23.402482 13.083849 0.000286 -0.000123 -0.000317 df Au 10.383479 22.388513 19.276265 0.000253 -0.000084 0.000142 df S 6.416175 23.337477 17.477304 -0.000435 0.000425 0.000105 df Au 18.918581 18.877103 13.250246 0.000021 0.000118 -0.000025 df C 7.100507 15.781137 5.219215 -0.000170 0.000220 0.000317 df C 12.967503 5.826592 9.426024 0.000347 0.000521 -0.000509 df C 4.776356 15.626348 16.665142 0.000331 0.000042 0.000542 df C 13.448943 8.038154 21.168416 0.000012 0.000011 -0.000864 df C 5.847914 26.683092 18.202584 0.000120 -0.000207 0.000008 df C 4.019352 21.815923 7.885179 -0.000149 -0.000175 -0.000141 df C 15.496175 22.368692 3.462563 0.000234 0.000336 -0.000292 df C 13.790646 18.553380 22.924268 -0.000075 -0.000440 0.000353 df C 12.101033 28.898751 21.267747 -0.000176 -0.000061 0.000009 df C 23.103061 32.673102 17.244100 0.000069 0.000160 0.000360 df C 22.111393 30.710705 5.327901 -0.000420 0.000318 0.000982 df C 10.520141 30.599137 9.397096 0.000124 -0.000289 -0.000349 df C 23.740647 20.250820 3.545027 -0.000128 0.000256 -0.000010 df C 28.849016 30.463474 8.199052 -0.000100 0.000143 -0.000020 df C 32.190247 26.308009 18.421651 -0.000027 -0.000056 0.000027 df C 21.055767 23.384710 22.939279 -0.000345 0.000171 0.000130 df C 30.999943 19.610387 21.356355 0.000061 0.000281 0.000568 df C 28.618114 8.277540 17.177753 -0.000269 0.000025 0.000371 df C 27.447670 10.314600 5.237430 -0.000137 -0.000202 0.000062 df C 33.296600 20.409078 9.354654 0.000334 0.000258 -0.000190 df C 17.740389 14.054587 3.468324 -0.000419 0.000079 -0.000462 df C 23.943737 4.511060 8.142985 -0.000061 -0.000052 0.000164 df C 18.646817 3.627109 18.357669 0.000004 -0.000137 -0.000123 df C 21.504758 14.712896 23.012122 0.000167 0.000258 0.000337 df H 6.085224 14.259285 4.243220 0.000072 0.000092 0.000049 df H 8.924726 16.119654 4.307431 -0.000069 -0.000308 0.000375 df H 5.970877 17.515184 5.185518 -0.000052 -0.000237 -0.000069 df H 12.441426 6.391048 11.348795 -0.000053 0.000130 0.000417 df H 14.665602 4.636142 9.484011 0.000255 -0.000108 -0.000062 df H 11.408697 4.796888 8.525217 -0.000093 -0.000036 -0.000067 df H 3.451217 14.256073 17.478999 -0.000082 0.000348 -0.000157 df H 5.304296 15.060193 14.744941 -0.000339 0.000183 -0.000010 df H 3.907745 17.508054 16.624512 -0.000129 -0.000246 -0.000088 df H 15.028488 6.698899 21.211883 0.000289 0.000092 0.000201 df H 11.793188 7.218749 22.112549 -0.000313 -0.000079 -0.000061 df H 14.016637 9.791413 22.110875 -0.000015 0.000181 0.000357 df H 5.692862 26.868817 20.261255 0.000148 0.000171 -0.000387 df H 4.053166 27.225253 17.318170 0.000312 -0.000119 0.000121 df H 7.376670 27.880106 17.484157 -0.000290 0.000138 0.000080 df H 4.283034 19.901058 8.625744 0.000120 -0.000027 -0.000127 df H 3.837502 21.779289 5.819473 -0.000156 -0.000112 -0.000027 df H 2.323067 22.667422 8.720907 0.000018 -0.000054 0.000018 df H 14.377698 23.197656 1.925471 0.000018 0.000217 -0.000192 df H 17.238679 21.533812 2.710368 -0.000008 -0.000222 0.000049 df H 15.978858 23.817468 4.858844 0.000072 0.000182 0.000101 df H 15.625100 17.978230 23.697439 -0.000162 0.000067 -0.000129 df H 13.177197 17.167657 21.514638 -0.000103 0.000156 -0.000080 df H 12.389052 18.701579 24.445171 0.000064 0.000054 0.000100 df H 13.255423 27.432246 22.161737 0.000335 -0.000038 0.000143 df H 10.114591 28.310007 21.261480 -0.000258 -0.000077 -0.000197 df H 12.309154 30.689699 22.293887 0.000180 -0.000002 0.000060 df H 22.277546 32.722215 15.348589 0.000022 -0.000138 0.000538 df H 25.152977 32.398323 17.119432 -0.000570 0.000017 0.000243 df H 22.686660 34.430611 18.259987 0.000517 -0.000348 -0.000213 df H 21.221548 32.298881 4.329875 -0.000321 0.000394 -0.000357 df H 21.592668 28.922543 4.422620 0.000239 -0.000350 -0.000334 df H 24.172746 30.920412 5.291291 0.000077 -0.000340 -0.000276 df H 8.656566 29.693399 9.476762 -0.000055 0.000032 0.000004 df H 10.381938 32.425042 8.423922 -0.000067 -0.000337 -0.000267 df H 11.261508 30.858203 11.312370 -0.000124 0.000138 0.000084 df H 24.937188 20.847388 1.961073 -0.000123 0.000205 0.000168 df H 22.167108 19.088876 2.857426 0.000050 -0.000319 -0.000027 df H 24.850699 19.154892 4.906466 0.000323 -0.000112 0.000082 df H 28.920230 30.731757 6.144825 0.000089 0.000116 0.000293 df H 30.397480 31.514656 9.090885 -0.000217 0.000144 -0.000142 df H 27.036325 31.112987 8.958739 0.000200 0.000129 0.000105 df H 33.536333 27.588599 17.499172 0.000074 0.000068 -0.000218 df H 32.495644 24.370598 17.756061 0.000311 -0.000264 0.000041 df H 32.425408 26.417463 20.479348 0.000186 0.000099 0.000007 df H 19.673305 22.065243 23.741165 0.000082 0.000021 -0.000170 df H 20.129246 24.558569 21.508813 -0.000103 0.000152 0.000150 df H 21.859716 24.577090 24.432642 -0.000039 0.000025 0.000022 df H 31.506006 21.618013 21.390811 -0.000125 -0.000345 -0.000013 df H 32.446409 18.494255 22.337275 -0.000120 -0.000168 -0.000253 df H 29.159613 19.342251 22.263244 0.000014 -0.000162 0.000504 df H 28.957250 8.938601 15.246092 -0.000206 -0.000117 0.000082 df H 27.378241 6.615346 17.142828 0.000094 -0.000120 -0.000035 df H 30.413436 7.808188 18.102684 -0.000070 -0.000143 -0.000128 df H 26.454119 8.496515 5.243652 -0.000207 -0.000027 0.000100 df H 29.245495 10.136102 4.216249 0.000178 -0.000102 -0.000227 df H 26.255172 11.748966 4.340406 -0.000171 0.000500 0.000040 df H 33.495378 22.474127 9.329650 -0.000018 0.000217 -0.000214 df H 34.939952 19.523785 8.451304 -0.000069 0.000093 0.000034 df H 33.100911 19.742248 11.303892 -0.000098 0.000210 -0.000051 df H 17.594148 12.605935 1.993308 0.000082 0.000003 0.000087 df H 17.603557 15.945500 2.629797 -0.000062 -0.000156 0.000052 df H 16.230558 13.813597 4.861708 0.000347 0.000016 0.000064 df H 24.057803 4.270795 6.086757 -0.000205 -0.000063 0.000196 df H 24.110500 2.662397 9.068360 0.000305 0.000014 -0.000058 df H 25.444369 5.769697 8.812997 0.000110 -0.000002 -0.000013 df H 18.530075 3.408668 20.415944 -0.000013 -0.000032 -0.000211 df H 19.133862 1.806659 17.491226 -0.000089 -0.000068 -0.000083 df H 16.845806 4.306725 17.594087 -0.000050 -0.000057 -0.000020 df H 23.024339 14.958570 21.629773 -0.000291 0.000014 -0.000062 df H 22.097362 13.405117 24.506655 -0.000329 -0.000154 -0.000132 df H 21.015532 16.556184 23.825850 0.000153 0.000041 -0.000041 df binding energy -20.8416312Ha -567.12988eV -13078.582kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.0182445Ha Electrostatic = 2.9345450Ha Exchange-correlation = 7.3359861Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3998402Ha ===================== Total DFT-D energy = -18979.0240413Ha Total Energy Binding E Time Iter Ef -18979.024041Ha -20.8416312Ha 314.6m 15 Df binding energy extrapolated to T=0K -20.8416312 Ha -567.12988 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 337 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.809485 11.113228 9.364540 2 S 7.496739 11.484952 11.385735 3 Au 8.382683 9.935491 4.652446 4 S 7.220805 10.475373 2.582766 5 Au 9.555289 12.836328 7.017781 6 Au 11.585868 14.083071 8.507043 7 Au 7.238307 13.362954 5.520592 8 Au 7.764050 8.171532 6.986282 9 Au 5.668820 9.318067 8.466025 10 Au 8.503252 5.913069 5.488388 11 Au 12.380292 11.919802 7.030924 12 Au 14.461587 10.724641 8.406740 13 Au 11.653469 14.216902 5.673100 14 Au 14.341117 10.710142 5.553611 15 Au 7.173090 11.068228 7.004562 16 S 3.989555 8.383173 9.928443 17 S 16.126011 10.404804 3.950871 18 Au 12.708256 8.970577 7.022041 19 Au 11.566228 10.438581 9.372451 20 S 12.505239 11.376341 11.416901 21 Au 10.780138 11.452231 4.678465 22 S 11.857265 12.228671 2.639959 23 Au 12.729687 6.580766 8.505570 24 S 11.140770 16.308322 4.570746 25 S 11.560304 15.884642 10.107245 26 Au 10.496794 7.005522 6.993250 27 S 14.288658 5.660272 10.098250 28 Au 12.866618 6.489807 5.657610 29 S 14.914008 5.905352 4.514061 30 S 16.387197 9.817842 9.545400 31 Au 8.422232 5.755662 8.330892 32 S 6.656660 4.548075 9.446423 33 S 7.266794 4.539125 3.940215 34 S 6.648674 15.098927 3.965608 35 Au 9.600141 8.390579 9.353376 36 S 9.867108 7.100556 11.394708 37 Au 10.893065 8.620190 4.649310 38 S 11.043853 7.288230 2.614594 39 Au 7.138248 13.477022 8.364570 40 Au 5.535805 9.306849 5.621983 41 S 3.975522 7.833854 4.513683 42 S 6.919105 15.589715 9.512547 43 Au 5.293652 6.453406 9.604165 44 Au 5.604443 6.156135 4.316914 45 Au 9.248409 15.776009 9.722170 46 Au 8.874406 15.732717 4.354381 47 Au 15.366948 7.712579 9.730014 48 Au 15.566480 8.150653 4.309946 49 Au 10.973074 5.238473 3.775461 50 S 11.007946 3.066270 4.697228 51 Au 11.087418 3.322242 7.022897 52 Au 10.586403 5.166356 10.262325 53 S 11.234712 3.091173 9.347767 54 Au 13.662619 13.219796 3.773878 55 S 15.527423 14.334457 4.687416 56 Au 15.247821 14.245931 7.016737 57 Au 13.861017 12.926269 10.273331 58 S 15.339790 14.508016 9.342790 59 Au 5.455469 11.547578 3.708915 60 S 3.555756 12.619103 4.598491 61 Au 3.701896 12.384060 6.923675 62 Au 5.494700 11.847491 10.200560 63 S 3.395294 12.349661 9.248591 64 Au 10.011282 9.989333 7.011728 65 C 3.757427 8.351018 2.761890 66 C 6.862107 3.083300 4.988037 67 C 2.527539 8.269107 8.818813 68 C 7.116874 4.253608 11.201843 69 C 3.094583 14.120084 9.632392 70 C 2.126950 11.544489 4.172657 71 C 8.200223 11.837002 1.832310 72 C 7.297695 9.818026 12.131000 73 C 6.403591 15.292560 11.254407 74 C 12.225613 17.289861 9.125185 75 C 11.700845 16.251405 2.819404 76 C 5.567019 16.192366 4.972729 77 C 12.563009 10.716272 1.875947 78 C 15.266242 16.120576 4.338752 79 C 17.034345 13.921599 9.748318 80 C 11.142232 12.374656 12.138944 81 C 16.404463 10.377370 11.301296 82 C 15.144054 4.380285 9.090075 83 C 14.524681 5.458251 2.771529 84 C 17.619802 10.800019 4.950270 85 C 9.387810 7.437367 1.835358 86 C 12.670480 2.387150 4.309082 87 C 9.867471 1.919383 9.714460 88 C 11.379828 7.785729 12.177491 89 H 3.220162 7.545689 2.245415 90 H 4.722762 8.530153 2.279394 91 H 3.159652 9.268636 2.744058 92 H 6.583719 3.381997 6.005523 93 H 7.760703 2.453341 5.018723 94 H 6.037222 2.538404 4.511351 95 H 1.826305 7.543989 9.249488 96 H 2.806913 7.969511 7.802687 97 H 2.067890 9.264863 8.797313 98 H 7.952733 3.544905 11.224845 99 H 6.240686 3.819997 11.701457 100 H 7.417285 5.181393 11.700571 101 H 3.012533 14.218366 10.721795 102 H 2.144843 14.406984 9.164381 103 H 3.903566 14.753517 9.252218 104 H 2.266484 10.531186 4.564547 105 H 2.030719 11.525103 3.079533 106 H 1.229314 11.995083 4.614905 107 H 7.608350 12.275671 1.018916 108 H 9.122316 11.395202 1.434265 109 H 8.455647 12.603661 2.571190 110 H 8.268447 9.513670 12.540145 111 H 6.973073 9.084733 11.385056 112 H 6.556004 9.896450 12.935827 113 H 7.014468 14.516519 11.727486 114 H 5.352411 14.981011 11.251091 115 H 6.513724 16.240289 11.797417 116 H 11.788770 17.315850 8.122123 117 H 13.310382 17.144454 9.059213 118 H 12.005264 18.219895 9.662769 119 H 11.229960 17.091832 2.291271 120 H 11.426348 15.305151 2.340350 121 H 12.791666 16.362377 2.800030 122 H 4.580857 15.713070 5.014886 123 H 5.493885 17.158593 4.457748 124 H 5.959334 16.329458 5.986248 125 H 13.196192 11.031963 1.037755 126 H 11.730328 10.101398 1.512085 127 H 13.150424 10.136332 2.596390 128 H 15.303927 16.262545 3.251702 129 H 16.085654 16.676838 4.810689 130 H 14.307007 16.464284 4.740760 131 H 17.746663 14.599258 9.260163 132 H 17.195954 12.896365 9.396103 133 H 17.158787 13.979519 10.837204 134 H 10.410665 11.676424 12.563284 135 H 10.651938 12.995835 11.381974 136 H 11.567664 13.005636 12.929197 137 H 16.672260 11.439760 11.319530 138 H 17.169900 9.786738 11.820377 139 H 15.430603 10.235478 11.781201 140 H 15.323517 4.730104 8.067885 141 H 14.487941 3.500690 9.071594 142 H 16.094097 4.131915 9.579528 143 H 13.998917 4.496162 2.774821 144 H 15.476049 5.363794 2.231143 145 H 13.893639 6.217285 2.296844 146 H 17.724991 11.892796 4.937038 147 H 18.489426 10.331542 4.472238 148 H 17.516248 10.447148 5.981762 149 H 9.310422 6.670773 1.054813 150 H 9.315401 8.437995 1.391629 151 H 8.588841 7.309841 2.572705 152 H 12.730841 2.260008 3.220973 153 H 12.758727 1.408880 4.798770 154 H 13.464580 3.053192 4.663637 155 H 9.805693 1.803789 10.803652 156 H 10.125204 0.956043 9.255958 157 H 8.914417 2.279021 9.310390 158 H 12.183956 7.915735 11.445983 159 H 11.693421 7.093682 12.968363 160 H 11.120941 8.761155 12.608097 ---------------------------------------------------------------------- Energy is -20.841631214 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.040 4.544 Dihedral: 7 39 9 40 -5.113 -5.496 Dihedral: 40 9 31 10 5.484 5.258 Dihedral: 10 31 23 28 -5.117 -5.341 Dihedral: 28 23 12 14 5.362 4.829 Dihedral: 14 12 6 13 -4.821 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 337 -18979.0240413 -0.0000592 0.000982 0.017827 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624060Ha -20.4416503Ha 1.47E-02 314.7m 1 Ef -18978.617226Ha -20.4348155Ha 1.15E-02 314.7m 2 Ef -18978.624986Ha -20.4425757Ha 2.52E-03 314.8m 3 Ef -18978.624270Ha -20.4418597Ha 1.24E-03 314.8m 4 Ef -18978.624160Ha -20.4417499Ha 8.45E-04 314.9m 5 Ef -18978.624120Ha -20.4417097Ha 5.72E-04 314.9m 6 Ef -18978.624118Ha -20.4417078Ha 9.12E-05 315.0m 7 Ef -18978.624139Ha -20.4417285Ha 3.88E-05 315.0m 8 Ef -18978.624143Ha -20.4417330Ha 1.86E-05 315.1m 9 Ef -18978.624145Ha -20.4417345Ha 1.06E-05 315.1m 10 Ef -18978.624145Ha -20.4417354Ha 6.36E-06 315.2m 11 Ef -18978.624146Ha -20.4417364Ha 2.51E-06 315.2m 12 Ef -18978.624147Ha -20.4417369Ha 1.07E-06 315.3m 13 Ef -18978.624147Ha -20.4417370Ha 6.34E-07 315.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17004Ha -4.627eV Energy of Lowest Unoccupied Molecular Orbital: -0.11674Ha -3.177eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.645294 21.000822 17.695403 -0.000132 0.000008 -0.000214 df S 14.164063 21.698112 21.517134 -0.000412 0.000525 0.000058 df Au 15.841432 18.777457 8.788080 -0.000002 0.000178 0.000081 df S 13.645442 19.802786 4.875125 0.000022 -0.000026 0.000026 df Au 18.055975 24.258932 13.261749 -0.000254 0.000116 -0.000094 df Au 21.893724 26.611515 16.075212 -0.000873 0.000635 -0.000462 df Au 13.679560 25.253269 10.435056 0.000701 0.001016 -0.000114 df Au 14.670919 15.445106 13.203401 0.000056 -0.000005 0.000032 df Au 10.710156 17.609682 15.996604 0.000168 -0.000797 0.000228 df Au 16.069255 11.174496 10.373554 -0.000486 0.000047 0.000081 df Au 23.394922 22.523322 13.285595 0.000512 -0.000127 -0.000239 df Au 27.325875 20.267421 15.887223 -0.000627 0.001237 0.000079 df Au 22.024120 26.867173 10.720845 0.001247 -0.000897 -0.000177 df Au 27.101748 20.238822 10.497611 0.000518 -0.001385 0.000470 df Au 13.555678 20.916474 13.235551 0.000432 0.000122 0.000289 df S 7.536139 15.836724 18.755770 -0.000170 -0.000060 -0.000034 df S 30.479724 19.662763 7.475520 0.000210 -0.000120 -0.000422 df Au 24.014632 16.950469 13.271865 -0.000138 -0.000041 -0.000245 df Au 21.858485 19.726891 17.712417 0.000488 -0.000355 0.000012 df S 23.626444 21.503735 21.577681 -0.000199 -0.000127 -0.000143 df Au 20.372904 21.642729 8.839414 -0.000111 -0.000085 0.000027 df S 22.411476 23.107030 4.987679 -0.000102 0.000163 0.000159 df Au 24.050724 12.435816 16.075040 0.001081 0.000120 0.000140 df S 21.055290 30.815903 8.637888 0.000283 0.000280 0.000304 df S 21.845454 30.024012 19.090483 -0.000164 0.000267 -0.000184 df Au 19.835120 13.240197 13.215360 -0.000078 0.000055 -0.000102 df S 27.006717 10.696040 19.076743 0.000177 0.000726 -0.000008 df Au 24.314130 12.260462 10.692623 -0.001142 -0.000396 -0.000384 df S 28.181020 11.160813 8.528090 0.000194 -0.000176 -0.000297 df S 30.964042 18.553949 18.039681 0.000107 -0.000307 -0.000236 df Au 15.912811 10.878446 15.743700 0.000696 -0.000423 0.000089 df S 12.580547 8.593598 17.851387 0.000303 0.000179 0.000187 df S 13.731142 8.574138 7.453897 -0.000106 -0.000542 0.000010 df S 12.561162 28.537403 7.501681 0.000066 -0.000033 0.000287 df Au 18.143020 15.855730 17.675582 0.000284 -0.000091 0.000170 df S 18.652335 13.418508 21.532131 0.000096 -0.000234 -0.000336 df Au 20.585990 16.289356 8.784400 -0.000159 -0.000075 0.000014 df S 20.863371 13.772207 4.939168 0.000457 -0.000050 0.000062 df Au 13.486906 25.465254 15.807545 -0.000517 -0.000965 0.000025 df Au 10.460280 17.589890 10.623550 -0.000610 0.000994 0.000064 df S 7.514438 14.803802 8.527895 -0.000039 -0.000210 -0.000419 df S 13.073792 29.456990 17.977661 0.000119 0.000000 -0.000345 df Au 10.003058 12.193800 18.146917 0.000154 0.000239 -0.000127 df Au 10.592247 11.632362 8.162364 -0.000448 0.000242 -0.000002 df Au 17.475618 29.811997 18.367472 -0.000007 0.000128 -0.000292 df Au 16.768977 29.735122 8.231852 -0.000336 -0.000026 0.000265 df Au 29.039633 14.574507 18.383286 -0.000187 0.000109 0.000258 df Au 29.416012 15.404395 8.147069 -0.000043 -0.000254 0.000139 df Au 20.735754 9.899848 7.135079 -0.000174 0.000147 0.000198 df S 20.803685 5.795827 8.876948 0.000461 0.000023 0.000262 df Au 20.950283 6.278084 13.270909 -0.000108 -0.000374 0.000005 df Au 20.005745 9.762618 19.390700 -0.000012 0.000034 0.000031 df S 21.229241 5.842319 17.663447 0.000308 0.000031 -0.000213 df Au 25.820914 24.981312 7.132243 -0.000279 0.000313 0.000023 df S 29.343687 27.087298 8.858834 -0.000365 0.000224 -0.000507 df Au 28.814752 26.920913 13.259110 -0.000123 -0.000175 0.000384 df Au 26.191880 24.428718 19.415039 0.000115 0.000086 0.000084 df S 28.987383 27.416329 17.654508 0.000179 -0.000086 -0.000218 df Au 10.308655 21.822652 7.006428 -0.000157 -0.000119 0.000132 df S 6.718839 23.845447 8.692800 0.000092 -0.000174 0.000298 df Au 6.995596 23.400638 13.086051 0.000304 -0.000113 -0.000320 df Au 10.381427 22.388000 19.277900 0.000223 0.000016 0.000117 df S 6.414812 23.336895 17.479047 -0.000354 0.000247 0.000039 df Au 18.918030 18.878482 13.250848 -0.000042 0.000123 0.000161 df C 7.108593 15.779639 5.216925 -0.000068 0.000007 0.000291 df C 12.967087 5.826425 9.436882 0.000367 0.000550 -0.000526 df C 4.777782 15.622358 16.652251 0.000278 0.000091 0.000361 df C 13.452850 8.040782 21.170291 -0.000021 -0.000065 -0.000443 df C 5.850404 26.684596 18.203454 0.000096 0.000015 0.000036 df C 4.018863 21.816445 7.886714 -0.000139 -0.000133 -0.000120 df C 15.497063 22.378196 3.465894 0.000244 0.000256 -0.000259 df C 13.787027 18.546106 22.919540 -0.000100 -0.000170 0.000217 df C 12.104893 28.894707 21.270946 -0.000451 -0.000113 0.000155 df C 23.099617 32.675758 17.228691 -0.000017 0.000062 0.000284 df C 22.110249 30.702918 5.325794 -0.000215 0.000161 0.000447 df C 10.520757 30.600381 9.411117 0.000233 -0.000405 -0.000253 df C 23.745519 20.247077 3.546333 -0.000109 0.000265 0.000278 df C 28.850065 30.462835 8.199292 -0.000136 0.000289 -0.000022 df C 32.189618 26.307025 18.422268 0.000195 -0.000153 -0.000029 df C 21.050527 23.395042 22.935835 -0.000459 0.000262 0.000213 df C 30.996143 19.609263 21.354980 0.000087 0.000020 -0.000069 df C 28.620876 8.280635 17.163694 -0.000108 -0.000043 0.000277 df C 27.444070 10.316772 5.236170 -0.000007 0.000079 0.000031 df C 33.298048 20.405487 9.369264 -0.000148 0.000169 -0.000371 df C 17.731304 14.049993 3.472253 -0.000422 0.000169 -0.000408 df C 23.945139 4.512657 8.144166 -0.000139 -0.000017 0.000330 df C 18.642654 3.629807 18.358154 -0.000064 -0.000190 -0.000127 df C 21.512329 14.710653 23.009500 -0.000212 0.000110 0.000162 df H 6.087991 14.261828 4.240736 0.000021 0.000223 0.000086 df H 8.934971 16.112900 4.307238 0.000029 -0.000313 0.000413 df H 5.983301 17.516746 5.182815 -0.000152 -0.000236 -0.000011 df H 12.437442 6.392424 11.357841 -0.000101 0.000094 0.000277 df H 14.664579 4.635635 9.497602 0.000157 -0.000121 -0.000102 df H 11.410239 4.795702 8.535687 0.000126 0.000122 0.000038 df H 3.450919 14.252742 17.463750 -0.000018 0.000436 -0.000166 df H 5.309274 15.056143 14.733182 -0.000339 0.000147 0.000027 df H 3.909683 17.504026 16.612114 -0.000113 -0.000323 -0.000002 df H 15.029281 6.697578 21.211802 0.000334 -0.000007 0.000096 df H 11.796138 7.226565 22.116232 -0.000254 -0.000051 -0.000172 df H 14.024941 9.795914 22.106854 -0.000016 0.000303 0.000290 df H 5.694558 26.870290 20.262045 0.000131 0.000152 -0.000385 df H 4.057027 27.229615 17.318051 0.000295 -0.000115 0.000143 df H 7.382661 27.877184 17.485424 -0.000266 0.000055 0.000067 df H 4.283482 19.901231 8.625200 0.000163 0.000083 -0.000181 df H 3.837351 21.780910 5.821103 -0.000132 -0.000143 0.000026 df H 2.322412 22.666904 8.723122 0.000016 -0.000050 0.000016 df H 14.378880 23.214275 1.932682 -0.000025 0.000225 -0.000091 df H 17.239142 21.544022 2.712142 -0.000023 -0.000289 0.000121 df H 15.979359 23.821396 4.867431 -0.000040 0.000081 0.000037 df H 15.622401 17.970440 23.692831 0.000192 -0.000005 -0.000098 df H 13.176319 17.161964 21.506100 -0.000126 -0.000014 -0.000256 df H 12.382149 18.690903 24.439251 -0.000250 0.000110 0.000339 df H 13.259492 27.426281 22.161219 0.000293 -0.000065 0.000065 df H 10.119234 28.307290 21.266663 0.000124 0.000030 -0.000216 df H 12.315291 30.685042 22.297338 0.000135 -0.000018 0.000015 df H 22.270355 32.725434 15.335027 0.000010 -0.000046 0.000608 df H 25.149169 32.399123 17.101605 -0.000552 -0.000002 0.000334 df H 22.687548 34.434668 18.243802 0.000533 -0.000380 -0.000246 df H 21.223706 32.294052 4.330848 -0.000281 0.000282 -0.000176 df H 21.584164 28.916426 4.423518 0.000331 -0.000128 -0.000159 df H 24.171465 30.905411 5.287429 -0.000185 -0.000359 -0.000242 df H 8.656215 29.696690 9.487794 -0.000039 0.000086 -0.000104 df H 10.383255 32.427169 8.440160 -0.000063 -0.000482 -0.000253 df H 11.261941 30.857757 11.326790 -0.000136 0.000249 0.000128 df H 24.942257 20.841367 1.960460 0.000009 0.000214 -0.000121 df H 22.171208 19.085407 2.858053 -0.000110 -0.000402 -0.000181 df H 24.855434 19.151737 4.908876 0.000411 -0.000170 0.000161 df H 28.922736 30.730834 6.145453 0.000109 0.000122 0.000432 df H 30.397566 31.515104 9.091199 -0.000219 0.000148 -0.000222 df H 27.036268 31.110137 8.957235 0.000259 0.000003 0.000049 df H 33.536244 27.586890 17.500079 0.000021 0.000035 -0.000190 df H 32.492778 24.369721 17.756492 0.000230 -0.000155 0.000041 df H 32.423256 26.416858 20.480223 0.000158 0.000125 0.000057 df H 19.666880 22.076586 23.736111 0.000221 0.000053 -0.000291 df H 20.127046 24.566696 21.502037 -0.000043 0.000081 0.000205 df H 21.852344 24.589394 24.428766 -0.000063 0.000061 0.000029 df H 31.503642 21.616922 21.393148 -0.000133 -0.000220 0.000097 df H 32.441518 18.491919 22.336097 -0.000148 -0.000163 -0.000289 df H 29.156301 19.343270 22.264278 -0.000021 -0.000098 0.000623 df H 28.954555 8.944822 15.232061 -0.000283 -0.000124 0.000026 df H 27.379993 6.619165 17.128772 0.000030 -0.000078 -0.000048 df H 30.417675 7.810368 18.085616 -0.000029 -0.000138 -0.000027 df H 26.455104 8.495638 5.244801 -0.000229 -0.000217 0.000191 df H 29.240883 10.140868 4.213108 0.000131 -0.000164 -0.000192 df H 26.247397 11.748841 4.341090 -0.000180 0.000521 0.000075 df H 33.500520 22.470869 9.345761 0.000064 0.000409 -0.000233 df H 34.943628 19.519919 8.468324 0.000159 0.000039 -0.000088 df H 33.099159 19.738106 11.318668 -0.000111 0.000150 0.000153 df H 17.585167 12.599273 1.998832 0.000120 -0.000127 0.000057 df H 17.590405 15.940566 2.633394 -0.000042 -0.000107 0.000067 df H 16.224638 13.807189 4.868678 0.000368 -0.000009 0.000070 df H 24.060188 4.277903 6.086477 -0.000268 -0.000037 -0.000118 df H 24.112418 2.661752 9.066214 0.000375 -0.000148 0.000050 df H 25.444019 5.771012 8.818890 0.000054 0.000049 0.000071 df H 18.525298 3.414820 20.417209 0.000041 -0.000052 -0.000039 df H 19.127664 1.807102 17.494669 -0.000133 -0.000167 -0.000101 df H 16.843220 4.310766 17.591137 -0.000123 -0.000009 -0.000143 df H 23.031394 14.955111 21.625030 -0.000091 0.000046 -0.000270 df H 22.106074 13.400177 24.503042 -0.000184 -0.000499 0.000134 df H 21.026872 16.556174 23.823975 0.000090 0.000500 0.000087 df binding energy -20.8416796Ha -567.13120eV -13078.613kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.0408809Ha Electrostatic = 2.9567543Ha Exchange-correlation = 7.3364672Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3999425Ha ===================== Total DFT-D energy = -18979.0240896Ha Total Energy Binding E Time Iter Ef -18979.024090Ha -20.8416796Ha 315.5m 15 Df binding energy extrapolated to T=0K -20.8416796 Ha -567.13120 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 338 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.808310 11.113156 9.364004 2 S 7.495299 11.482147 11.386377 3 Au 8.382925 9.936602 4.650452 4 S 7.220857 10.479183 2.579805 5 Au 9.554811 12.837274 7.017815 6 Au 11.585660 14.082208 8.506636 7 Au 7.238911 13.363454 5.521994 8 Au 7.763516 8.173198 6.986939 9 Au 5.667571 9.318643 8.465038 10 Au 8.503484 5.913288 5.489449 11 Au 12.380060 11.918829 7.030434 12 Au 14.460230 10.725057 8.407157 13 Au 11.654662 14.217495 5.673227 14 Au 14.341627 10.709924 5.555097 15 Au 7.173356 11.068521 7.003952 16 S 3.987953 8.380433 9.925126 17 S 16.129175 10.405086 3.955875 18 Au 12.707996 8.969802 7.023168 19 Au 11.567012 10.439021 9.373007 20 S 12.502576 11.379286 11.418417 21 Au 10.780876 11.452839 4.677617 22 S 11.859642 12.227714 2.639366 23 Au 12.727095 6.580751 8.506545 24 S 11.141980 16.307074 4.570973 25 S 11.560116 15.888023 10.102248 26 Au 10.496293 7.006410 6.993267 27 S 14.291339 5.660101 10.094977 28 Au 12.866483 6.487957 5.658293 29 S 14.912753 5.906048 4.512871 30 S 16.385465 9.818327 9.546188 31 Au 8.420697 5.756626 8.331207 32 S 6.657339 4.547536 9.446547 33 S 7.266208 4.537238 3.944433 34 S 6.647081 15.101343 3.969718 35 Au 9.600873 8.390491 9.353515 36 S 9.870391 7.100769 11.394313 37 Au 10.893637 8.619956 4.648504 38 S 11.040421 7.287938 2.613695 39 Au 7.136963 13.475632 8.364993 40 Au 5.535342 9.308169 5.621741 41 S 3.976469 7.833835 4.512768 42 S 6.918353 15.587968 9.513368 43 Au 5.293390 6.452681 9.602935 44 Au 5.605176 6.155581 4.319337 45 Au 9.247699 15.775829 9.719647 46 Au 8.873760 15.735149 4.356108 47 Au 15.367112 7.712497 9.728016 48 Au 15.566283 8.151655 4.311243 49 Au 10.972888 5.238774 3.775721 50 S 11.008836 3.067020 4.697478 51 Au 11.086412 3.322219 7.022663 52 Au 10.586584 5.166155 10.261116 53 S 11.234031 3.091622 9.347093 54 Au 13.663839 13.219541 3.774220 55 S 15.528011 14.333981 4.687893 56 Au 15.248110 14.245934 7.016419 57 Au 13.860146 12.927121 10.273996 58 S 15.339462 14.508096 9.342363 59 Au 5.455105 11.548050 3.707642 60 S 3.555457 12.618467 4.600032 61 Au 3.701910 12.383084 6.924840 62 Au 5.493615 11.847220 10.201425 63 S 3.394572 12.349353 9.249513 64 Au 10.010990 9.990062 7.012047 65 C 3.761705 8.350225 2.760678 66 C 6.861887 3.083211 4.993783 67 C 2.528293 8.266996 8.811991 68 C 7.118941 4.254998 11.202836 69 C 3.095900 14.120880 9.632853 70 C 2.126691 11.544765 4.173470 71 C 8.200693 11.842031 1.834072 72 C 7.295780 9.814177 12.128498 73 C 6.405634 15.290420 11.256100 74 C 12.223791 17.291266 9.117031 75 C 11.700240 16.247284 2.818289 76 C 5.567345 16.193024 4.980149 77 C 12.565588 10.714292 1.876639 78 C 15.266797 16.120238 4.338878 79 C 17.034012 13.921078 9.748644 80 C 11.139459 12.380123 12.137121 81 C 16.402452 10.376775 11.300569 82 C 15.145515 4.381923 9.082636 83 C 14.522776 5.459401 2.770862 84 C 17.620568 10.798118 4.958001 85 C 9.383002 7.434936 1.837437 86 C 12.671222 2.387995 4.309707 87 C 9.865268 1.920811 9.714717 88 C 11.383834 7.784543 12.176103 89 H 3.221626 7.547034 2.244101 90 H 4.728183 8.526579 2.279292 91 H 3.166227 9.269463 2.742628 92 H 6.581611 3.382725 6.010310 93 H 7.760161 2.453072 5.025915 94 H 6.038038 2.537776 4.516891 95 H 1.826148 7.542226 9.241419 96 H 2.809547 7.967368 7.796464 97 H 2.068915 9.262732 8.790752 98 H 7.953153 3.544206 11.224802 99 H 6.242248 3.824134 11.703406 100 H 7.421679 5.183774 11.698443 101 H 3.013430 14.219145 10.722213 102 H 2.146886 14.409292 9.164318 103 H 3.906736 14.751971 9.252888 104 H 2.266721 10.531278 4.564259 105 H 2.030639 11.525961 3.080395 106 H 1.228968 11.994809 4.616077 107 H 7.608975 12.284465 1.022731 108 H 9.122561 11.400606 1.435204 109 H 8.455913 12.605740 2.575734 110 H 8.267018 9.509547 12.537706 111 H 6.972608 9.081720 11.380538 112 H 6.552351 9.890800 12.932695 113 H 7.016621 14.513363 11.727212 114 H 5.354868 14.979573 11.253833 115 H 6.516971 16.237825 11.799243 116 H 11.784964 17.317554 8.114947 117 H 13.308367 17.144877 9.049780 118 H 12.005733 18.222041 9.654204 119 H 11.231102 17.089276 2.291786 120 H 11.421848 15.301913 2.340825 121 H 12.790988 16.354439 2.797987 122 H 4.580672 15.714812 5.020724 123 H 5.494582 17.159719 4.466341 124 H 5.959562 16.329222 5.993879 125 H 13.198874 11.028776 1.037431 126 H 11.732498 10.099562 1.512417 127 H 13.152929 10.134663 2.597665 128 H 15.305253 16.262057 3.252034 129 H 16.085699 16.677075 4.810855 130 H 14.306977 16.462775 4.739964 131 H 17.746616 14.598353 9.260643 132 H 17.194438 12.895901 9.396331 133 H 17.157648 13.979199 10.837667 134 H 10.407264 11.682426 12.560609 135 H 10.650774 13.000136 11.378388 136 H 11.563762 13.012147 12.927146 137 H 16.671010 11.439183 11.320766 138 H 17.167312 9.785502 11.819754 139 H 15.428850 10.236018 11.781749 140 H 15.322091 4.733396 8.060460 141 H 14.488868 3.502711 9.064156 142 H 16.096340 4.133069 9.570496 143 H 13.999438 4.495698 2.775429 144 H 15.473609 5.366316 2.229481 145 H 13.889524 6.217219 2.297206 146 H 17.727712 11.891072 4.945564 147 H 18.491372 10.329496 4.481244 148 H 17.515321 10.444956 5.989581 149 H 9.305669 6.667248 1.057737 150 H 9.308441 8.435384 1.393532 151 H 8.585709 7.306450 2.576393 152 H 12.732103 2.263769 3.220825 153 H 12.759742 1.408538 4.797634 154 H 13.464395 3.053888 4.666756 155 H 9.803166 1.807045 10.804322 156 H 10.121924 0.956277 9.257780 157 H 8.913048 2.281159 9.308829 158 H 12.187689 7.913904 11.443473 159 H 11.698031 7.091068 12.966452 160 H 11.126941 8.761150 12.607105 ---------------------------------------------------------------------- Energy is -20.841679594 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.034 4.544 Dihedral: 7 39 9 40 -5.128 -5.496 Dihedral: 40 9 31 10 5.483 5.258 Dihedral: 10 31 23 28 -5.141 -5.341 Dihedral: 28 23 12 14 5.383 4.829 Dihedral: 14 12 6 13 -4.843 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 338 -18979.0240896 -0.0000484 0.000726 0.021616 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623995Ha -20.4415846Ha 1.47E-02 315.6m 1 Ef -18978.617147Ha -20.4347368Ha 1.15E-02 315.7m 2 Ef -18978.624909Ha -20.4424990Ha 2.52E-03 315.7m 3 Ef -18978.624199Ha -20.4417887Ha 1.24E-03 315.8m 4 Ef -18978.624088Ha -20.4416784Ha 8.49E-04 315.8m 5 Ef -18978.624048Ha -20.4416378Ha 5.74E-04 315.9m 6 Ef -18978.624045Ha -20.4416354Ha 9.13E-05 315.9m 7 Ef -18978.624066Ha -20.4416561Ha 3.87E-05 316.0m 8 Ef -18978.624070Ha -20.4416604Ha 1.84E-05 316.0m 9 Ef -18978.624072Ha -20.4416619Ha 1.06E-05 316.1m 10 Ef -18978.624073Ha -20.4416629Ha 6.19E-06 316.1m 11 Ef -18978.624074Ha -20.4416639Ha 2.47E-06 316.2m 12 Ef -18978.624074Ha -20.4416644Ha 1.03E-06 316.2m 13 Ef -18978.624075Ha -20.4416645Ha 6.15E-07 316.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17003Ha -4.627eV Energy of Lowest Unoccupied Molecular Orbital: -0.11675Ha -3.177eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.642847 21.000553 17.694742 -0.000186 0.000026 -0.000277 df S 14.162116 21.691453 21.518521 -0.000358 0.000346 0.000191 df Au 15.842634 18.780539 8.785276 0.000002 0.000190 0.000081 df S 13.647114 19.810963 4.870436 0.000082 0.000273 -0.000235 df Au 18.055470 24.260803 13.262309 -0.000350 0.000215 -0.000071 df Au 21.892168 26.610137 16.076077 -0.000941 0.000608 -0.000398 df Au 13.681189 25.253903 10.437953 0.000813 0.000870 0.000098 df Au 14.670734 15.447842 13.205223 -0.000048 0.000082 0.000164 df Au 10.708446 17.609612 15.993598 0.000225 -0.000827 0.000060 df Au 16.069145 11.175399 10.374811 -0.000495 -0.000007 0.000025 df Au 23.394584 22.522968 13.285494 0.000605 -0.000220 -0.000209 df Au 27.323144 20.267620 15.888559 -0.000706 0.001224 -0.000023 df Au 22.025753 26.868921 10.721750 0.001241 -0.000646 -0.000237 df Au 27.102801 20.239722 10.499650 0.000602 -0.001367 0.000404 df Au 13.555789 20.916275 13.234238 0.000420 0.000171 0.000282 df S 7.532403 15.832234 18.748141 -0.000014 -0.000219 0.000089 df S 30.486111 19.663314 7.486519 0.000238 -0.000193 -0.000180 df Au 24.014502 16.949992 13.274027 -0.000097 -0.000076 -0.000131 df Au 21.858455 19.729370 17.713115 0.000542 -0.000377 -0.000067 df S 23.620973 21.510402 21.580751 -0.000281 -0.000097 -0.000033 df Au 20.375817 21.644226 8.837928 -0.000062 -0.000024 -0.000052 df S 22.415794 23.104411 4.985303 -0.000173 0.000278 0.000228 df Au 24.047669 12.436165 16.075395 0.000983 0.000183 0.000049 df S 21.056698 30.813638 8.638159 0.000229 0.000141 0.000599 df S 21.845495 30.030620 19.081638 -0.000126 0.000165 -0.000159 df Au 19.834519 13.241044 13.214823 -0.000008 0.000036 -0.000099 df S 27.011512 10.693758 19.069086 0.000169 0.000823 0.000108 df Au 24.313913 12.259334 10.693481 -0.001059 -0.000467 -0.000370 df S 28.178829 11.162320 8.526553 0.000060 -0.000263 -0.000327 df S 30.961200 18.554848 18.041771 0.000064 -0.000268 0.000243 df Au 15.909908 10.880080 15.743820 0.000599 -0.000457 0.000093 df S 12.580912 8.592650 17.852050 0.000265 0.000204 -0.000096 df S 13.729482 8.570681 7.462070 -0.000176 -0.000270 0.000039 df S 12.557940 28.542612 7.509786 -0.000082 -0.000074 0.000124 df Au 18.144937 15.855908 17.674987 0.000267 -0.000124 0.000139 df S 18.659077 13.419838 21.531328 0.000210 -0.000181 -0.000299 df Au 20.587511 16.289645 8.783366 -0.000057 -0.000154 -0.000091 df S 20.855100 13.771774 4.938434 0.000186 0.000001 -0.000063 df Au 13.484266 25.462044 15.808638 -0.000543 -0.001033 -0.000047 df Au 10.460833 17.591340 10.622454 -0.000634 0.001009 0.000152 df S 7.516621 14.804219 8.527221 -0.000089 -0.000149 -0.000317 df S 13.072586 29.453743 17.979433 0.000093 -0.000020 -0.000312 df Au 10.001291 12.192014 18.144346 0.000079 0.000389 -0.000073 df Au 10.593602 11.630415 8.167261 -0.000263 0.000132 -0.000038 df Au 17.474505 29.811936 18.362947 -0.000093 0.000058 -0.000260 df Au 16.767770 29.740288 8.236175 -0.000244 0.000081 0.000274 df Au 29.041338 14.573160 18.378784 -0.000187 0.000058 0.000209 df Au 29.417254 15.406205 8.149951 -0.000012 -0.000039 0.000099 df Au 20.735345 9.899756 7.135332 -0.000142 0.000083 0.000222 df S 20.805583 5.796843 8.877468 0.000505 0.000115 0.000285 df Au 20.948829 6.279187 13.270951 -0.000147 -0.000342 -0.000004 df Au 20.006349 9.762092 19.389062 0.000027 -0.000151 -0.000050 df S 21.226674 5.842765 17.663113 0.000322 0.000275 -0.000182 df Au 25.822857 24.980845 7.131641 -0.000220 0.000367 0.000036 df S 29.343887 27.086870 8.859474 -0.000458 0.000141 -0.000313 df Au 28.815775 26.920769 13.257397 -0.000100 -0.000149 0.000131 df Au 26.189878 24.430284 19.415298 0.000077 0.000026 0.000098 df S 28.987833 27.415917 17.653110 0.000193 -0.000042 -0.000240 df Au 10.308500 21.823453 7.004225 -0.000037 -0.000203 0.000021 df S 6.717334 23.843280 8.694652 -0.000162 -0.000269 0.000274 df Au 6.995467 23.399079 13.088246 0.000313 -0.000108 -0.000200 df Au 10.379474 22.387828 19.279724 0.000070 0.000132 0.000041 df S 6.414870 23.337305 17.480563 -0.000166 0.000052 -0.000010 df Au 18.918098 18.880008 13.251026 -0.000083 0.000101 0.000313 df C 7.117276 15.777702 5.214376 0.000037 -0.000376 0.000262 df C 12.966318 5.825681 9.450755 0.000381 0.000432 -0.000205 df C 4.778425 15.618778 16.636639 0.000191 0.000123 0.000001 df C 13.456099 8.044318 21.173262 0.000061 0.000001 0.000152 df C 5.853070 26.687052 18.203874 0.000105 0.000205 -0.000023 df C 4.017954 21.815884 7.887711 -0.000074 -0.000082 -0.000010 df C 15.498770 22.388871 3.470571 0.000119 0.000167 -0.000088 df C 13.783049 18.538040 22.914353 -0.000179 0.000144 0.000019 df C 12.110298 28.890818 21.274159 -0.000381 -0.000097 0.000232 df C 23.096428 32.678250 17.210376 -0.000072 -0.000231 0.000168 df C 22.107633 30.694459 5.322776 -0.000207 0.000065 -0.000137 df C 10.520886 30.601884 9.427582 0.000232 -0.000526 -0.000004 df C 23.750870 20.241894 3.547638 -0.000029 0.000143 0.000504 df C 28.850279 30.462559 8.199807 -0.000207 0.000329 0.000108 df C 32.189558 26.305253 18.422699 0.000398 -0.000289 -0.000092 df C 21.044851 23.405907 22.931411 -0.000339 0.000356 0.000100 df C 30.991993 19.607177 21.354631 0.000032 -0.000316 -0.000640 df C 28.622971 8.283151 17.146156 -0.000066 -0.000059 0.000131 df C 27.440717 10.319620 5.234952 0.000058 0.000300 -0.000105 df C 33.299823 20.401986 9.386283 -0.000573 0.000130 -0.000405 df C 17.721646 14.044959 3.477685 -0.000249 0.000060 -0.000087 df C 23.947627 4.514583 8.145248 -0.000044 0.000049 0.000403 df C 18.637786 3.632198 18.358411 -0.000154 -0.000151 -0.000169 df C 21.520936 14.708432 23.006141 -0.000381 -0.000073 -0.000106 df H 6.089886 14.263637 4.239267 -0.000066 0.000218 0.000078 df H 8.946442 16.103710 4.306067 0.000292 -0.000281 0.000347 df H 5.998211 17.520181 5.179309 -0.000390 0.000078 0.000048 df H 12.435397 6.395215 11.369500 -0.000071 0.000041 0.000043 df H 14.663777 4.635555 9.513614 0.000048 -0.000094 -0.000128 df H 11.410552 4.793111 8.550308 0.000193 0.000153 0.000055 df H 3.450391 14.248244 17.445167 -0.000033 0.000389 -0.000103 df H 5.315082 15.053660 14.718901 -0.000318 0.000112 0.000089 df H 3.910978 17.500813 16.598075 -0.000097 -0.000274 0.000102 df H 15.031268 6.699536 21.212495 0.000340 -0.000087 -0.000024 df H 11.799331 7.232262 22.120160 -0.000208 -0.000048 -0.000277 df H 14.029566 9.801634 22.104005 -0.000073 0.000286 0.000145 df H 5.696054 26.872028 20.262871 0.000109 0.000114 -0.000227 df H 4.060848 27.234666 17.316994 0.000183 -0.000065 0.000106 df H 7.388728 27.875761 17.486499 -0.000202 0.000001 0.000022 df H 4.282344 19.900106 8.623923 0.000155 0.000198 -0.000229 df H 3.836747 21.782134 5.822000 -0.000096 -0.000147 0.000018 df H 2.321476 22.665351 8.724838 0.000043 -0.000071 0.000013 df H 14.380965 23.232104 1.941214 -0.000045 0.000233 -0.000006 df H 17.240809 21.556319 2.714322 0.000044 -0.000352 0.000143 df H 15.981319 23.826697 4.876780 -0.000128 -0.000036 -0.000080 df H 15.618792 17.960971 23.688147 0.000500 -0.000072 -0.000068 df H 13.174533 17.155346 21.497945 -0.000132 -0.000129 -0.000323 df H 12.375210 18.679484 24.432727 -0.000483 0.000133 0.000496 df H 13.266334 27.421700 22.160790 0.000218 -0.000060 -0.000042 df H 10.125165 28.302613 21.272911 0.000244 0.000058 -0.000214 df H 12.320930 30.680871 22.300710 0.000071 -0.000028 -0.000021 df H 22.262781 32.726652 15.317775 -0.000095 0.000038 0.000353 df H 25.146340 32.399763 17.079989 -0.000270 -0.000047 0.000364 df H 22.688335 34.440301 18.224489 0.000441 -0.000002 -0.000015 df H 21.225279 32.289834 4.332103 -0.000271 0.000189 0.000017 df H 21.570742 28.909833 4.424079 0.000299 -0.000072 -0.000025 df H 24.169912 30.888210 5.282571 -0.000067 -0.000287 -0.000180 df H 8.656024 29.699056 9.501382 0.000011 0.000100 -0.000195 df H 10.383655 32.431163 8.460616 -0.000073 -0.000409 -0.000317 df H 11.263045 30.854855 11.343416 -0.000145 0.000311 0.000133 df H 24.947042 20.833450 1.959322 0.000121 0.000226 -0.000361 df H 22.176023 19.079370 2.860952 -0.000212 -0.000442 -0.000265 df H 24.861118 19.149296 4.912029 0.000403 -0.000151 0.000172 df H 28.924784 30.730763 6.145866 0.000117 0.000143 0.000375 df H 30.396933 31.515053 9.092849 -0.000211 0.000144 -0.000236 df H 27.035701 31.109142 8.955807 0.000321 -0.000045 0.000002 df H 33.536941 27.583756 17.500460 -0.000055 -0.000028 -0.000149 df H 32.491097 24.367914 17.758081 0.000175 0.000031 0.000088 df H 32.421508 26.416360 20.480703 0.000122 0.000143 0.000043 df H 19.659263 22.088561 23.730885 0.000188 -0.000053 -0.000296 df H 20.124070 24.575723 21.494663 -0.000002 0.000059 0.000275 df H 21.843783 24.602849 24.423939 -0.000093 0.000121 0.000041 df H 31.499118 21.615731 21.396399 -0.000080 0.000033 0.000174 df H 32.437354 18.489878 22.336253 -0.000111 -0.000186 -0.000276 df H 29.152317 19.340860 22.264564 -0.000045 -0.000077 0.000651 df H 28.950731 8.951974 15.214829 -0.000329 -0.000081 -0.000086 df H 27.381413 6.622003 17.111381 -0.000060 -0.000075 -0.000019 df H 30.421961 7.811746 18.064405 0.000118 -0.000160 0.000131 df H 26.454321 8.496938 5.244709 -0.000210 -0.000285 0.000234 df H 29.236182 10.145098 4.210158 -0.000006 -0.000203 -0.000142 df H 26.241775 11.750331 4.341822 -0.000092 0.000418 0.000160 df H 33.505164 22.467448 9.363981 0.000107 0.000498 -0.000251 df H 34.948231 19.516065 8.488697 0.000435 -0.000032 -0.000209 df H 33.096419 19.734555 11.335437 -0.000129 0.000143 0.000219 df H 17.575471 12.591862 2.006105 0.000146 -0.000257 0.000025 df H 17.577092 15.935129 2.636854 -0.000033 0.000103 0.000007 df H 16.216410 13.801480 4.875342 0.000373 -0.000025 -0.000015 df H 24.063348 4.284561 6.086695 -0.000314 0.000021 -0.000261 df H 24.114919 2.662027 9.064744 0.000408 -0.000242 0.000139 df H 25.445194 5.772242 8.823287 -0.000045 -0.000012 0.000065 df H 18.519630 3.420179 20.418079 0.000079 -0.000043 0.000095 df H 19.121347 1.807649 17.497246 -0.000157 -0.000270 -0.000142 df H 16.839720 4.313851 17.588833 -0.000103 -0.000017 -0.000188 df H 23.039870 14.951634 21.621037 -0.000032 0.000050 -0.000265 df H 22.115258 13.396277 24.499038 -0.000081 -0.000688 0.000278 df H 21.038524 16.555525 23.821377 0.000018 0.000808 0.000177 df binding energy -20.8417269Ha -567.13248eV -13078.642kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.0696867Ha Electrostatic = 2.9857401Ha Exchange-correlation = 7.3363598Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4000623Ha ===================== Total DFT-D energy = -18979.0241369Ha Total Energy Binding E Time Iter Ef -18979.024137Ha -20.8417269Ha 316.5m 15 Df binding energy extrapolated to T=0K -20.8417269 Ha -567.13248 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 339 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.807015 11.113014 9.363654 2 S 7.494269 11.478622 11.387111 3 Au 8.383561 9.938233 4.648968 4 S 7.221742 10.483510 2.577324 5 Au 9.554543 12.838264 7.018112 6 Au 11.584836 14.081478 8.507093 7 Au 7.239774 13.363790 5.523527 8 Au 7.763418 8.174646 6.987903 9 Au 5.666666 9.318605 8.463447 10 Au 8.503426 5.913766 5.490114 11 Au 12.379881 11.918641 7.030380 12 Au 14.458785 10.725163 8.407863 13 Au 11.655526 14.218420 5.673706 14 Au 14.342184 10.710399 5.556176 15 Au 7.173414 11.068416 7.003257 16 S 3.985976 8.378057 9.921089 17 S 16.132555 10.405378 3.961695 18 Au 12.707927 8.969549 7.024313 19 Au 11.566996 10.440333 9.373377 20 S 12.499681 11.382814 11.420042 21 Au 10.782418 11.453631 4.676830 22 S 11.861928 12.226328 2.638109 23 Au 12.725479 6.580935 8.506733 24 S 11.142725 16.305875 4.571117 25 S 11.560138 15.891520 10.097568 26 Au 10.495975 7.006859 6.992983 27 S 14.293877 5.658893 10.090926 28 Au 12.866369 6.487360 5.658746 29 S 14.911594 5.906845 4.512057 30 S 16.383961 9.818802 9.547294 31 Au 8.419161 5.757490 8.331271 32 S 6.657532 4.547034 9.446898 33 S 7.265329 4.535409 3.948757 34 S 6.645376 15.104100 3.974008 35 Au 9.601887 8.390585 9.353200 36 S 9.873959 7.101472 11.393888 37 Au 10.894442 8.620109 4.647957 38 S 11.036044 7.287709 2.613307 39 Au 7.135566 13.473933 8.365571 40 Au 5.535634 9.308936 5.621160 41 S 3.977625 7.834056 4.512411 42 S 6.917715 15.586250 9.514306 43 Au 5.292455 6.451736 9.601574 44 Au 5.605893 6.154550 4.321928 45 Au 9.247110 15.775797 9.717253 46 Au 8.873122 15.737883 4.358396 47 Au 15.368014 7.711784 9.725634 48 Au 15.566941 8.152612 4.312768 49 Au 10.972672 5.238725 3.775855 50 S 11.009841 3.067557 4.697754 51 Au 11.085643 3.322803 7.022685 52 Au 10.586904 5.165877 10.260250 53 S 11.232672 3.091858 9.346917 54 Au 13.664868 13.219294 3.773902 55 S 15.528116 14.333754 4.688232 56 Au 15.248651 14.245857 7.015512 57 Au 13.859087 12.927950 10.274133 58 S 15.339700 14.507878 9.341624 59 Au 5.455023 11.548474 3.706476 60 S 3.554660 12.617320 4.601012 61 Au 3.701842 12.382259 6.926001 62 Au 5.492581 11.847129 10.202390 63 S 3.394603 12.349570 9.250316 64 Au 10.011026 9.990870 7.012141 65 C 3.766300 8.349200 2.759329 66 C 6.861480 3.082817 5.001124 67 C 2.528634 8.265102 8.803730 68 C 7.120661 4.256870 11.204408 69 C 3.097311 14.122180 9.633075 70 C 2.126210 11.544469 4.173997 71 C 8.201596 11.847680 1.836547 72 C 7.293676 9.809908 12.125753 73 C 6.408494 15.288363 11.257800 74 C 12.222103 17.292585 9.107339 75 C 11.698856 16.242808 2.816692 76 C 5.567413 16.193820 4.988862 77 C 12.568419 10.711549 1.877329 78 C 15.266910 16.120092 4.339151 79 C 17.033981 13.920141 9.748873 80 C 11.136455 12.385873 12.134780 81 C 16.400256 10.375671 11.300384 82 C 15.146624 4.383255 9.073355 83 C 14.521002 5.460908 2.770217 84 C 17.621507 10.796266 4.967007 85 C 9.377891 7.432272 1.840312 86 C 12.672538 2.389015 4.310280 87 C 9.862691 1.922076 9.714853 88 C 11.388389 7.783367 12.174326 89 H 3.222629 7.547992 2.243324 90 H 4.734253 8.521716 2.278672 91 H 3.174117 9.271280 2.740772 92 H 6.580529 3.384202 6.016480 93 H 7.759736 2.453030 5.034388 94 H 6.038204 2.536405 4.524628 95 H 1.825868 7.539846 9.231585 96 H 2.812620 7.966054 7.788907 97 H 2.069600 9.261031 8.783323 98 H 7.954204 3.545242 11.225169 99 H 6.243937 3.827148 11.705485 100 H 7.424127 5.186802 11.696936 101 H 3.014222 14.220065 10.722649 102 H 2.148908 14.411965 9.163759 103 H 3.909947 14.751217 9.253457 104 H 2.266119 10.530682 4.563584 105 H 2.030319 11.526609 3.080870 106 H 1.228472 11.993987 4.616985 107 H 7.610079 12.293900 1.027246 108 H 9.123443 11.407113 1.436357 109 H 8.456950 12.608545 2.580681 110 H 8.265109 9.504536 12.535228 111 H 6.971663 9.078218 11.376223 112 H 6.548679 9.884757 12.929242 113 H 7.020242 14.510939 11.726985 114 H 5.358006 14.977098 11.257140 115 H 6.519955 16.235618 11.801027 116 H 11.780956 17.318198 8.105818 117 H 13.306870 17.145216 9.038341 118 H 12.006150 18.225022 9.643984 119 H 11.231934 17.087044 2.292450 120 H 11.414745 15.298425 2.341122 121 H 12.790167 16.345337 2.795416 122 H 4.580571 15.716064 5.027915 123 H 5.494794 17.161832 4.477165 124 H 5.960147 16.327686 6.002677 125 H 13.201406 11.024587 1.036829 126 H 11.735046 10.096368 1.513951 127 H 13.155937 10.133371 2.599334 128 H 15.306337 16.262019 3.252252 129 H 16.085364 16.677048 4.811729 130 H 14.306677 16.462249 4.739209 131 H 17.746985 14.596695 9.260845 132 H 17.193548 12.894945 9.397172 133 H 17.156723 13.978936 10.837921 134 H 10.403234 11.688763 12.557843 135 H 10.649199 13.004913 11.374486 136 H 11.559232 13.019267 12.924592 137 H 16.668615 11.438552 11.322487 138 H 17.165109 9.784422 11.819836 139 H 15.426742 10.234742 11.781900 140 H 15.320067 4.737181 8.051341 141 H 14.489620 3.504213 9.054953 142 H 16.098609 4.133798 9.559271 143 H 13.999024 4.496386 2.775380 144 H 15.471121 5.368555 2.227919 145 H 13.886549 6.218008 2.297593 146 H 17.730169 11.889261 4.955206 147 H 18.493808 10.327457 4.492025 148 H 17.513870 10.443077 5.998455 149 H 9.300539 6.663327 1.061585 150 H 9.301396 8.432507 1.395363 151 H 8.581355 7.303428 2.579920 152 H 12.733775 2.267292 3.220940 153 H 12.761065 1.408684 4.796856 154 H 13.465017 3.054539 4.669083 155 H 9.800166 1.809881 10.804782 156 H 10.118581 0.956566 9.259144 157 H 8.911196 2.282792 9.307610 158 H 12.192174 7.912064 11.441360 159 H 11.702891 7.089004 12.964332 160 H 11.133107 8.760807 12.605730 ---------------------------------------------------------------------- Energy is -20.841726854 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.029 4.544 Dihedral: 7 39 9 40 -5.141 -5.496 Dihedral: 40 9 31 10 5.475 5.258 Dihedral: 10 31 23 28 -5.150 -5.341 Dihedral: 28 23 12 14 5.383 4.829 Dihedral: 14 12 6 13 -4.855 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 339 -18979.0241369 -0.0000473 0.000823 0.014194 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624003Ha -20.4415931Ha 1.47E-02 316.6m 1 Ef -18978.617118Ha -20.4347082Ha 1.15E-02 316.7m 2 Ef -18978.624874Ha -20.4424644Ha 2.52E-03 316.7m 3 Ef -18978.624159Ha -20.4417494Ha 1.23E-03 316.8m 4 Ef -18978.624051Ha -20.4416409Ha 8.45E-04 316.8m 5 Ef -18978.624011Ha -20.4416014Ha 5.75E-04 316.8m 6 Ef -18978.624010Ha -20.4415999Ha 9.13E-05 316.9m 7 Ef -18978.624031Ha -20.4416209Ha 3.85E-05 316.9m 8 Ef -18978.624035Ha -20.4416252Ha 1.83E-05 317.0m 9 Ef -18978.624037Ha -20.4416266Ha 1.06E-05 317.0m 10 Ef -18978.624038Ha -20.4416277Ha 5.84E-06 317.1m 11 Ef -18978.624039Ha -20.4416287Ha 2.41E-06 317.1m 12 Ef -18978.624039Ha -20.4416292Ha 9.97E-07 317.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17002Ha -4.627eV Energy of Lowest Unoccupied Molecular Orbital: -0.11676Ha -3.177eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.640590 21.000242 17.694527 -0.000215 0.000037 -0.000270 df S 14.161064 21.686452 21.519649 -0.000244 0.000085 0.000339 df Au 15.843168 18.782902 8.781528 0.000003 0.000199 0.000070 df S 13.647131 19.816779 4.864593 0.000113 0.000550 -0.000492 df Au 18.055058 24.261814 13.263341 -0.000391 0.000318 -0.000052 df Au 21.891772 26.608355 16.076420 -0.000980 0.000591 -0.000326 df Au 13.682530 25.254583 10.441518 0.000907 0.000722 0.000318 df Au 14.669648 15.450117 13.206711 -0.000179 0.000164 0.000296 df Au 10.707138 17.608954 15.990714 0.000290 -0.000857 -0.000129 df Au 16.069173 11.176757 10.376277 -0.000531 -0.000058 -0.000052 df Au 23.392668 22.521550 13.285418 0.000617 -0.000235 -0.000163 df Au 27.320172 20.268191 15.888867 -0.000779 0.001203 -0.000110 df Au 22.026646 26.869303 10.722319 0.001203 -0.000436 -0.000260 df Au 27.103073 20.240076 10.500031 0.000784 -0.001373 0.000202 df Au 13.554841 20.915643 13.232820 0.000331 0.000143 0.000251 df S 7.532298 15.828468 18.744506 0.000177 -0.000337 0.000217 df S 30.488950 19.663678 7.494521 0.000142 -0.000243 0.000119 df Au 24.014334 16.949247 13.276854 -0.000046 -0.000147 -0.000012 df Au 21.856540 19.730811 17.714338 0.000537 -0.000382 -0.000147 df S 23.617472 21.514723 21.584002 -0.000314 -0.000014 0.000110 df Au 20.378198 21.644859 8.836486 -0.000004 0.000032 -0.000100 df S 22.420424 23.102213 4.983667 -0.000216 0.000309 0.000257 df Au 24.045967 12.436758 16.076705 0.000917 0.000242 -0.000009 df S 21.058147 30.810572 8.638232 0.000191 -0.000042 0.000732 df S 21.846797 30.033805 19.074385 0.000001 0.000068 -0.000187 df Au 19.834267 13.241151 13.215064 0.000063 -0.000014 -0.000134 df S 27.014573 10.691515 19.064851 0.000150 0.000688 0.000147 df Au 24.313042 12.258732 10.695124 -0.001007 -0.000487 -0.000315 df S 28.176377 11.163624 8.526655 -0.000057 -0.000330 -0.000303 df S 30.958401 18.556257 18.042361 -0.000013 -0.000174 0.000686 df Au 15.906246 10.882876 15.744504 0.000518 -0.000424 0.000090 df S 12.580021 8.590096 17.850829 0.000169 0.000236 -0.000415 df S 13.730334 8.569846 7.467788 -0.000192 0.000083 0.000113 df S 12.555669 28.545146 7.515044 -0.000288 -0.000152 -0.000013 df Au 18.144188 15.855013 17.674732 0.000217 -0.000153 0.000085 df S 18.663460 13.420487 21.532264 0.000244 -0.000111 -0.000203 df Au 20.588706 16.289374 8.782268 0.000048 -0.000229 -0.000209 df S 20.848764 13.772275 4.937002 -0.000132 0.000081 -0.000192 df Au 13.481568 25.459081 15.810060 -0.000574 -0.001098 -0.000104 df Au 10.461751 17.592605 10.621277 -0.000612 0.001010 0.000262 df S 7.518970 14.804677 8.527241 -0.000142 -0.000027 -0.000099 df S 13.071772 29.451303 17.981641 -0.000031 -0.000054 -0.000104 df Au 10.000811 12.189654 18.143232 0.000020 0.000500 -0.000029 df Au 10.597007 11.629900 8.169784 -0.000008 -0.000049 -0.000084 df Au 17.474181 29.810020 18.360953 -0.000160 -0.000004 -0.000225 df Au 16.767743 29.743545 8.237852 -0.000068 0.000219 0.000290 df Au 29.042413 14.572447 18.375753 -0.000138 0.000037 0.000124 df Au 29.416965 15.407792 8.151158 0.000036 0.000193 0.000046 df Au 20.735580 9.900309 7.134106 -0.000067 -0.000008 0.000231 df S 20.804015 5.798860 8.876957 0.000368 0.000217 0.000315 df Au 20.946840 6.282473 13.270207 -0.000157 -0.000294 -0.000011 df Au 20.007026 9.762312 19.387635 0.000097 -0.000373 -0.000155 df S 21.226028 5.845099 17.662124 0.000270 0.000462 -0.000118 df Au 25.826775 24.978249 7.131847 -0.000146 0.000371 0.000021 df S 29.346257 27.084845 8.861793 -0.000452 -0.000079 -0.000004 df Au 28.816357 26.921986 13.256546 -0.000053 -0.000105 -0.000183 df Au 26.186977 24.430945 19.415263 0.000008 -0.000044 0.000107 df S 28.985326 27.417049 17.652888 0.000164 -0.000008 -0.000215 df Au 10.308739 21.824357 7.001472 0.000094 -0.000275 -0.000108 df S 6.717397 23.842873 8.696339 -0.000364 -0.000324 0.000182 df Au 6.995073 23.397575 13.090732 0.000283 -0.000111 -0.000019 df Au 10.377411 22.387317 19.281270 -0.000148 0.000244 -0.000063 df S 6.414626 23.335669 17.482005 0.000089 -0.000226 -0.000081 df Au 18.916972 18.880020 13.250748 -0.000140 0.000053 0.000431 df C 7.122401 15.776826 5.212631 0.000133 -0.000409 0.000024 df C 12.964576 5.825022 9.458262 0.000213 0.000071 0.000211 df C 4.780330 15.615125 16.627662 0.000036 0.000133 -0.000361 df C 13.459066 8.044748 21.174083 0.000110 0.000071 0.000738 df C 5.853544 26.687525 18.204885 0.000032 0.000315 -0.000044 df C 4.017852 21.817678 7.889004 0.000012 0.000052 0.000032 df C 15.499248 22.396182 3.472852 0.000001 -0.000047 0.000031 df C 13.781349 18.532667 22.910321 -0.000184 0.000384 -0.000119 df C 12.112519 28.888901 21.275793 -0.000139 -0.000162 0.000126 df C 23.093657 32.680576 17.198292 -0.000213 -0.000393 0.000016 df C 22.108684 30.688323 5.321531 0.000002 -0.000169 -0.000826 df C 10.521211 30.603703 9.437397 0.000188 -0.000401 0.000261 df C 23.754000 20.237491 3.547357 0.000057 -0.000062 0.000517 df C 28.851842 30.460986 8.199946 -0.000137 0.000232 0.000128 df C 32.186885 26.305811 18.423272 0.000525 -0.000250 -0.000104 df C 21.041758 23.413067 22.929326 -0.000085 0.000207 -0.000009 df C 30.990401 19.607637 21.352707 -0.000155 -0.000541 -0.000986 df C 28.625591 8.285838 17.135525 0.000129 0.000019 -0.000108 df C 27.439164 10.319461 5.235354 0.000084 0.000464 -0.000243 df C 33.301086 20.397678 9.396864 -0.000680 0.000046 -0.000324 df C 17.714933 14.041645 3.481540 0.000208 0.000041 0.000179 df C 23.946941 4.516225 8.145696 0.000040 0.000009 0.000325 df C 18.636579 3.635639 18.359177 -0.000081 -0.000124 -0.000174 df C 21.527317 14.706430 23.004207 -0.000443 -0.000170 -0.000187 df H 6.091330 14.265024 4.237677 -0.000125 0.000209 0.000040 df H 8.952468 16.099840 4.305381 0.000275 -0.000267 0.000387 df H 6.006989 17.521646 5.178973 -0.000380 0.000066 0.000134 df H 12.433072 6.396709 11.374811 0.000014 -0.000041 -0.000361 df H 14.661479 4.635271 9.521797 -0.000104 0.000043 -0.000165 df H 11.409285 4.793956 8.557114 0.000374 0.000301 0.000154 df H 3.452412 14.243289 17.435180 -0.000061 0.000255 0.000009 df H 5.321468 15.050487 14.711074 -0.000242 0.000066 0.000100 df H 3.914409 17.498155 16.590731 -0.000051 -0.000120 0.000203 df H 15.031171 6.696088 21.209997 0.000379 -0.000194 -0.000145 df H 11.801750 7.237033 22.123061 -0.000182 -0.000060 -0.000369 df H 14.037100 9.803544 22.098647 -0.000095 0.000316 0.000018 df H 5.695574 26.871195 20.264670 0.000067 0.000072 0.000040 df H 4.061746 27.237222 17.316818 -0.000051 0.000029 0.000024 df H 7.392673 27.873070 17.487616 0.000053 0.000059 -0.000117 df H 4.280369 19.901467 8.625058 0.000145 0.000177 -0.000204 df H 3.837902 21.784301 5.823241 -0.000063 -0.000124 0.000042 df H 2.321123 22.667645 8.725110 0.000035 -0.000092 0.000006 df H 14.382803 23.246298 1.946372 -0.000055 0.000269 0.000035 df H 17.241450 21.565386 2.715198 0.000042 -0.000338 0.000206 df H 15.982442 23.829355 4.883131 -0.000168 -0.000119 -0.000160 df H 15.617029 17.955713 23.684851 0.000588 -0.000062 -0.000118 df H 13.175728 17.150733 21.492055 -0.000105 -0.000129 -0.000271 df H 12.370742 18.670166 24.426864 -0.000592 0.000113 0.000518 df H 13.266636 27.417215 22.160024 0.000134 -0.000084 -0.000171 df H 10.126832 28.302559 21.275142 0.000274 0.000088 -0.000232 df H 12.323424 30.678790 22.303231 -0.000022 0.000106 0.000005 df H 22.258799 32.729304 15.305808 -0.000130 0.000159 0.000226 df H 25.144335 32.401850 17.067687 0.000003 -0.000161 0.000401 df H 22.685034 34.443421 18.212675 0.000332 0.000240 0.000130 df H 21.228464 32.285364 4.333650 -0.000196 -0.000012 0.000249 df H 21.566189 28.905267 4.426514 0.000335 0.000314 0.000294 df H 24.170421 30.878322 5.282669 -0.000338 -0.000249 -0.000085 df H 8.656130 29.701531 9.507294 0.000095 0.000044 -0.000275 df H 10.386803 32.434710 8.473648 -0.000036 -0.000444 -0.000302 df H 11.263039 30.852113 11.353451 -0.000185 0.000329 -0.000005 df H 24.949317 20.826566 1.957142 0.000165 0.000225 -0.000449 df H 22.177492 19.075715 2.863790 -0.000212 -0.000375 -0.000218 df H 24.863970 19.146680 4.912868 0.000319 -0.000067 0.000139 df H 28.927659 30.728540 6.145438 0.000115 0.000199 0.000209 df H 30.398318 31.514491 9.093411 -0.000042 0.000235 -0.000175 df H 27.035576 31.107762 8.954134 0.000034 0.000051 0.000069 df H 33.535049 27.584135 17.502806 -0.000119 -0.000124 -0.000072 df H 32.488007 24.368945 17.757573 0.000155 0.000080 0.000086 df H 32.417604 26.415887 20.481237 0.000103 0.000152 -0.000035 df H 19.655253 22.096625 23.729690 0.000134 -0.000164 -0.000261 df H 20.121565 24.581385 21.490357 -0.000056 0.000183 0.000212 df H 21.837894 24.613707 24.420990 -0.000118 0.000264 0.000133 df H 31.500025 21.616096 21.395590 -0.000057 0.000207 0.000201 df H 32.434200 18.488591 22.335434 -0.000021 -0.000251 -0.000234 df H 29.150406 19.344202 22.261866 0.000080 -0.000032 0.000523 df H 28.951232 8.958775 15.205714 -0.000376 -0.000085 0.000030 df H 27.383326 6.625073 17.099857 -0.000165 -0.000058 0.000053 df H 30.424607 7.813977 18.053194 0.000063 -0.000105 0.000198 df H 26.456213 8.494962 5.246463 -0.000204 -0.000286 0.000259 df H 29.234223 10.147537 4.210170 -0.000119 -0.000207 -0.000097 df H 26.237617 11.747193 4.342205 0.000008 0.000258 0.000222 df H 33.508495 22.462820 9.375981 0.000092 0.000440 -0.000255 df H 34.950133 19.511281 8.500589 0.000498 -0.000019 -0.000222 df H 33.094840 19.730088 11.345118 -0.000142 0.000225 0.000050 df H 17.567237 12.586351 2.011378 0.000114 -0.000426 -0.000091 df H 17.568094 15.931145 2.638277 -0.000020 0.000255 -0.000038 df H 16.209386 13.798900 4.879851 0.000184 -0.000058 0.000041 df H 24.065139 4.291775 6.086672 -0.000311 0.000077 -0.000278 df H 24.111807 2.661629 9.061806 0.000405 -0.000273 0.000194 df H 25.444043 5.771821 8.828812 -0.000036 -0.000008 0.000076 df H 18.516843 3.427830 20.419507 0.000075 -0.000020 0.000212 df H 19.120123 1.809130 17.501368 -0.000142 -0.000371 -0.000185 df H 16.839272 4.317016 17.586780 -0.000179 0.000045 -0.000239 df H 23.046252 14.948352 21.618902 -0.000004 0.000049 -0.000206 df H 22.122194 13.394656 24.497336 -0.000028 -0.000686 0.000294 df H 21.046654 16.554257 23.818941 -0.000012 0.000814 0.000159 df binding energy -20.8417730Ha -567.13374eV -13078.671kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.0868419Ha Electrostatic = 3.0024546Ha Exchange-correlation = 7.3368358Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4001437Ha ===================== Total DFT-D energy = -18979.0241830Ha Total Energy Binding E Time Iter Ef -18979.024183Ha -20.8417730Ha 317.4m 14 Df binding energy extrapolated to T=0K -20.8417730 Ha -567.13374 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 340 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.805821 11.112850 9.363540 2 S 7.493712 11.475976 11.387708 3 Au 8.383843 9.939484 4.646984 4 S 7.221751 10.486588 2.574232 5 Au 9.554325 12.838799 7.018658 6 Au 11.584627 14.080535 8.507275 7 Au 7.240483 13.364150 5.525413 8 Au 7.762843 8.175850 6.988690 9 Au 5.665973 9.318257 8.461921 10 Au 8.503440 5.914485 5.490889 11 Au 12.378867 11.917891 7.030340 12 Au 14.457212 10.725465 8.408026 13 Au 11.655999 14.218623 5.674007 14 Au 14.342328 10.710587 5.556377 15 Au 7.172913 11.068082 7.002507 16 S 3.985920 8.376065 9.919165 17 S 16.134058 10.405570 3.965930 18 Au 12.707839 8.969155 7.025809 19 Au 11.565983 10.441096 9.374024 20 S 12.497828 11.385101 11.421762 21 Au 10.783678 11.453966 4.676067 22 S 11.864377 12.225164 2.637243 23 Au 12.724578 6.581249 8.507426 24 S 11.143492 16.304253 4.571155 25 S 11.560827 15.893205 10.093730 26 Au 10.495842 7.006915 6.993111 27 S 14.295497 5.657706 10.088685 28 Au 12.865908 6.487042 5.659616 29 S 14.910297 5.907536 4.512112 30 S 16.382481 9.819548 9.547606 31 Au 8.417223 5.758970 8.331633 32 S 6.657060 4.545683 9.446252 33 S 7.265780 4.534967 3.951783 34 S 6.644174 15.105441 3.976790 35 Au 9.601491 8.390112 9.353066 36 S 9.876278 7.101816 11.394384 37 Au 10.895074 8.619966 4.647376 38 S 11.032691 7.287974 2.612549 39 Au 7.134139 13.472365 8.366323 40 Au 5.536120 9.309606 5.620538 41 S 3.978868 7.834297 4.512422 42 S 6.917284 15.584959 9.515475 43 Au 5.292201 6.450487 9.600985 44 Au 5.607695 6.154278 4.323263 45 Au 9.246938 15.774783 9.716198 46 Au 8.873107 15.739606 4.359284 47 Au 15.368583 7.711407 9.724030 48 Au 15.566787 8.153452 4.313407 49 Au 10.972796 5.239018 3.775206 50 S 11.009011 3.068624 4.697483 51 Au 11.084590 3.324541 7.022291 52 Au 10.587262 5.165993 10.259495 53 S 11.232330 3.093093 9.346394 54 Au 13.666941 13.217920 3.774011 55 S 15.529370 14.332683 4.689459 56 Au 15.248959 14.246502 7.015062 57 Au 13.857552 12.928299 10.274115 58 S 15.338374 14.508478 9.341506 59 Au 5.455150 11.548952 3.705019 60 S 3.554694 12.617105 4.601904 61 Au 3.701633 12.381464 6.927317 62 Au 5.491490 11.846858 10.203209 63 S 3.394474 12.348704 9.251079 64 Au 10.010431 9.990876 7.011994 65 C 3.769012 8.348737 2.758406 66 C 6.860558 3.082469 5.005096 67 C 2.529642 8.263169 8.798980 68 C 7.122231 4.257097 11.204842 69 C 3.097562 14.122430 9.633611 70 C 2.126156 11.545418 4.174681 71 C 8.201849 11.851549 1.837754 72 C 7.292776 9.807065 12.123620 73 C 6.409669 15.287348 11.258665 74 C 12.220637 17.293816 9.100944 75 C 11.699412 16.239561 2.816033 76 C 5.567585 16.194782 4.994055 77 C 12.570075 10.709219 1.877181 78 C 15.267737 16.119260 4.339224 79 C 17.032566 13.920436 9.749176 80 C 11.134819 12.389662 12.133677 81 C 16.399414 10.375915 11.299366 82 C 15.148010 4.384677 9.067729 83 C 14.520180 5.460824 2.770430 84 C 17.622176 10.793986 4.972606 85 C 9.374339 7.430518 1.842351 86 C 12.672175 2.389883 4.310517 87 C 9.862053 1.923897 9.715258 88 C 11.391765 7.782308 12.173302 89 H 3.223393 7.548726 2.242482 90 H 4.737442 8.519669 2.278309 91 H 3.178762 9.272056 2.740595 92 H 6.579299 3.384992 6.019291 93 H 7.758520 2.452880 5.038718 94 H 6.037534 2.536852 4.528230 95 H 1.826938 7.537224 9.226300 96 H 2.816000 7.964375 7.784765 97 H 2.071416 9.259625 8.779437 98 H 7.954153 3.543417 11.223847 99 H 6.245217 3.829673 11.707020 100 H 7.428114 5.187812 11.694101 101 H 3.013968 14.219624 10.723601 102 H 2.149384 14.413317 9.163665 103 H 3.912034 14.749793 9.254048 104 H 2.265074 10.531403 4.564184 105 H 2.030930 11.527756 3.081526 106 H 1.228285 11.995201 4.617129 107 H 7.611051 12.301411 1.029976 108 H 9.123783 11.411911 1.436821 109 H 8.457544 12.609951 2.584042 110 H 8.264176 9.501754 12.533483 111 H 6.972295 9.075777 11.373106 112 H 6.546315 9.879826 12.926140 113 H 7.020401 14.508565 11.726580 114 H 5.358889 14.977069 11.258320 115 H 6.521275 16.234517 11.802362 116 H 11.778849 17.319602 8.099485 117 H 13.305809 17.146321 9.031831 118 H 12.004403 18.226674 9.637733 119 H 11.233619 17.084679 2.293269 120 H 11.412336 15.296009 2.342410 121 H 12.790436 16.340104 2.795468 122 H 4.580627 15.717373 5.031043 123 H 5.496459 17.163710 4.484061 124 H 5.960143 16.326235 6.007987 125 H 13.202610 11.020944 1.035675 126 H 11.735823 10.094433 1.515453 127 H 13.157446 10.131987 2.599778 128 H 15.307858 16.260843 3.252026 129 H 16.086097 16.676750 4.812026 130 H 14.306611 16.461519 4.738324 131 H 17.745984 14.596895 9.262086 132 H 17.191913 12.895490 9.396903 133 H 17.154657 13.978685 10.838204 134 H 10.401112 11.693031 12.557211 135 H 10.647874 13.007909 11.372207 136 H 11.556116 13.025013 12.923032 137 H 16.669095 11.438745 11.322058 138 H 17.163440 9.783741 11.819402 139 H 15.425731 10.236511 11.780472 140 H 15.320332 4.740780 8.046518 141 H 14.490632 3.505837 9.048855 142 H 16.100009 4.134979 9.553339 143 H 14.000025 4.495340 2.776309 144 H 15.470085 5.369845 2.227926 145 H 13.884349 6.216347 2.297796 146 H 17.731932 11.886812 4.961556 147 H 18.494814 10.324925 4.498318 148 H 17.513035 10.440713 6.003578 149 H 9.296182 6.660410 1.064375 150 H 9.296635 8.430399 1.396116 151 H 8.577638 7.302063 2.582306 152 H 12.734723 2.271109 3.220928 153 H 12.759419 1.408473 4.795301 154 H 13.464407 3.054316 4.672006 155 H 9.798692 1.813929 10.805538 156 H 10.117933 0.957351 9.261325 157 H 8.910959 2.284467 9.306523 158 H 12.195552 7.910327 11.440230 159 H 11.706561 7.088147 12.963432 160 H 11.137410 8.760136 12.604441 ---------------------------------------------------------------------- Energy is -20.841772979 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.018 4.544 Dihedral: 7 39 9 40 -5.155 -5.496 Dihedral: 40 9 31 10 5.466 5.258 Dihedral: 10 31 23 28 -5.142 -5.341 Dihedral: 28 23 12 14 5.364 4.829 Dihedral: 14 12 6 13 -4.856 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 340 -18979.0241830 -0.0000461 0.000986 0.024073 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623929Ha -20.4415194Ha 1.47E-02 317.5m 1 Ef -18978.617056Ha -20.4346461Ha 1.15E-02 317.6m 2 Ef -18978.624815Ha -20.4424052Ha 2.52E-03 317.6m 3 Ef -18978.624108Ha -20.4416983Ha 1.24E-03 317.7m 4 Ef -18978.623999Ha -20.4415886Ha 8.47E-04 317.7m 5 Ef -18978.623959Ha -20.4415488Ha 5.75E-04 317.8m 6 Ef -18978.623957Ha -20.4415472Ha 9.16E-05 317.8m 7 Ef -18978.623978Ha -20.4415681Ha 3.85E-05 317.9m 8 Ef -18978.623982Ha -20.4415722Ha 1.82E-05 317.9m 9 Ef -18978.623984Ha -20.4415736Ha 1.06E-05 318.0m 10 Ef -18978.623985Ha -20.4415750Ha 5.01E-06 318.0m 11 Ef -18978.623986Ha -20.4415759Ha 2.26E-06 318.0m 12 Ef -18978.623986Ha -20.4415764Ha 9.30E-07 318.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17004Ha -4.627eV Energy of Lowest Unoccupied Molecular Orbital: -0.11681Ha -3.179eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.638351 20.999393 17.695111 -0.000194 0.000031 -0.000167 df S 14.160350 21.679804 21.521045 -0.000077 -0.000092 0.000409 df Au 15.845069 18.786809 8.778172 0.000028 0.000213 0.000066 df S 13.648413 19.823256 4.859885 0.000106 0.000634 -0.000649 df Au 18.055242 24.262779 13.264907 -0.000341 0.000422 -0.000031 df Au 21.891360 26.606449 16.077975 -0.001012 0.000561 -0.000222 df Au 13.684199 25.254736 10.444795 0.000997 0.000571 0.000471 df Au 14.669146 15.451979 13.207400 -0.000300 0.000206 0.000381 df Au 10.705850 17.607857 15.986799 0.000352 -0.000877 -0.000314 df Au 16.069079 11.179105 10.377250 -0.000567 -0.000055 -0.000139 df Au 23.390727 22.521463 13.285331 0.000541 -0.000162 -0.000150 df Au 27.316471 20.268516 15.890812 -0.000826 0.001167 -0.000123 df Au 22.027218 26.869588 10.722975 0.001170 -0.000315 -0.000234 df Au 27.102781 20.241135 10.499969 0.000979 -0.001383 -0.000075 df Au 13.553665 20.914300 13.230892 0.000180 0.000045 0.000173 df S 7.530034 15.825227 18.737152 0.000348 -0.000343 0.000337 df S 30.493936 19.664495 7.506177 -0.000123 -0.000242 0.000375 df Au 24.014649 16.949151 13.279914 0.000020 -0.000240 0.000089 df Au 21.853187 19.734428 17.714654 0.000459 -0.000361 -0.000258 df S 23.612509 21.521008 21.586786 -0.000256 0.000043 0.000229 df Au 20.382781 21.645753 8.834600 0.000088 0.000075 -0.000157 df S 22.426181 23.099149 4.980881 -0.000241 0.000311 0.000285 df Au 24.044980 12.438025 16.078114 0.000940 0.000273 -0.000023 df S 21.058941 30.807766 8.637347 0.000111 -0.000183 0.000727 df S 21.847661 30.039434 19.065247 -0.000023 -0.000246 -0.000077 df Au 19.834044 13.239450 13.215042 0.000100 -0.000115 -0.000226 df S 27.018436 10.687265 19.057619 0.000009 0.000490 0.000201 df Au 24.312119 12.260499 10.696499 -0.000995 -0.000442 -0.000236 df S 28.173937 11.165318 8.526922 -0.000116 -0.000308 -0.000200 df S 30.956204 18.558110 18.042577 -0.000102 -0.000116 0.000846 df Au 15.901791 10.886298 15.745733 0.000477 -0.000344 0.000066 df S 12.577686 8.587235 17.850754 0.000007 0.000253 -0.000602 df S 13.730392 8.567614 7.476297 -0.000129 0.000602 0.000134 df S 12.552527 28.549873 7.523357 -0.000352 -0.000334 -0.000174 df Au 18.144501 15.854213 17.673767 0.000159 -0.000160 0.000033 df S 18.669468 13.422090 21.532956 0.000175 -0.000007 -0.000103 df Au 20.589495 16.289880 8.782608 0.000127 -0.000247 -0.000281 df S 20.840194 13.772897 4.937441 -0.000392 0.000193 -0.000274 df Au 13.478161 25.454991 15.812261 -0.000657 -0.001163 -0.000100 df Au 10.464526 17.592830 10.618293 -0.000586 0.000998 0.000324 df S 7.521403 14.805753 8.527519 -0.000177 0.000064 0.000256 df S 13.070515 29.448503 17.984013 -0.000175 -0.000051 0.000076 df Au 9.999056 12.186501 18.141469 0.000044 0.000477 0.000021 df Au 10.599291 11.628295 8.173999 0.000239 -0.000223 -0.000131 df Au 17.473707 29.808749 18.357746 -0.000191 -0.000085 -0.000155 df Au 16.767009 29.747831 8.241242 0.000118 0.000341 0.000300 df Au 29.045187 14.570786 18.370243 -0.000049 0.000029 -0.000001 df Au 29.418145 15.408900 8.153143 0.000075 0.000311 -0.000021 df Au 20.736128 9.900270 7.133835 0.000047 -0.000098 0.000236 df S 20.803096 5.799591 8.876294 0.000108 0.000230 0.000281 df Au 20.946048 6.285419 13.270191 -0.000127 -0.000203 0.000004 df Au 20.007701 9.762304 19.386191 0.000185 -0.000565 -0.000254 df S 21.223798 5.845336 17.662585 0.000141 0.000469 0.000003 df Au 25.831108 24.975460 7.131690 -0.000107 0.000347 -0.000017 df S 29.349452 27.083307 8.863683 -0.000344 -0.000234 0.000253 df Au 28.818284 26.923896 13.255902 0.000004 -0.000049 -0.000455 df Au 26.183456 24.432599 19.414197 -0.000061 -0.000107 0.000073 df S 28.983790 27.418384 17.653039 0.000166 0.000030 -0.000129 df Au 10.309004 21.825317 6.999886 0.000175 -0.000317 -0.000167 df S 6.716683 23.842391 8.696715 -0.000499 -0.000303 -0.000033 df Au 6.993447 23.396692 13.092783 0.000236 -0.000124 0.000171 df Au 10.375710 22.386303 19.282763 -0.000346 0.000342 -0.000172 df S 6.414559 23.335309 17.483771 0.000301 -0.000412 -0.000065 df Au 18.916255 18.880138 13.249927 -0.000182 -0.000016 0.000492 df C 7.129860 15.775964 5.210039 0.000069 -0.000437 -0.000038 df C 12.963243 5.824194 9.472337 0.000087 -0.000237 0.000498 df C 4.782390 15.610760 16.611929 -0.000165 0.000093 -0.000502 df C 13.461497 8.047522 21.175243 0.000220 0.000075 0.001060 df C 5.855480 26.688933 18.205910 0.000057 0.000367 -0.000111 df C 4.017319 21.818006 7.889576 0.000109 0.000107 0.000101 df C 15.500400 22.406796 3.477965 -0.000180 -0.000262 0.000084 df C 13.778307 18.524424 22.904820 -0.000227 0.000500 -0.000040 df C 12.117792 28.885882 21.278434 0.000290 -0.000010 -0.000036 df C 23.090058 32.683588 17.178297 -0.000193 -0.000456 0.000028 df C 22.106409 30.680427 5.319488 0.000031 -0.000061 -0.000938 df C 10.521491 30.606446 9.454279 0.000032 -0.000230 0.000383 df C 23.758606 20.231897 3.547258 0.000129 -0.000202 0.000236 df C 28.853475 30.459580 8.200343 -0.000138 0.000093 0.000227 df C 32.184259 26.305217 18.424120 0.000451 -0.000258 -0.000075 df C 21.036423 23.423371 22.924576 0.000257 0.000078 -0.000128 df C 30.987920 19.607064 21.353160 -0.000206 -0.000612 -0.000945 df C 28.627042 8.289302 17.116818 0.000071 -0.000002 -0.000054 df C 27.436450 10.320646 5.235556 0.000045 0.000270 -0.000303 df C 33.303420 20.392695 9.415195 -0.000474 0.000057 -0.000245 df C 17.705067 14.036403 3.488013 0.000612 -0.000128 0.000381 df C 23.948010 4.518517 8.145861 0.000169 -0.000052 0.000157 df C 18.633035 3.638659 18.359902 -0.000032 -0.000024 -0.000207 df C 21.537096 14.703860 23.001005 -0.000270 -0.000217 -0.000098 df H 6.092219 14.266890 4.236462 -0.000217 0.000008 -0.000066 df H 8.962473 16.090477 4.303072 0.000535 -0.000243 0.000256 df H 6.022891 17.526941 5.175802 -0.000454 0.000304 0.000200 df H 12.431363 6.400907 11.386660 0.000086 -0.000051 -0.000521 df H 14.660614 4.635617 9.539157 -0.000137 0.000072 -0.000143 df H 11.408681 4.791451 8.571969 0.000371 0.000275 0.000156 df H 3.454151 14.236509 17.415966 -0.000103 0.000087 0.000105 df H 5.331096 15.047505 14.696464 -0.000105 -0.000022 -0.000073 df H 3.917506 17.494888 16.575571 -0.000021 0.000142 0.000285 df H 15.032335 6.697641 21.209580 0.000316 -0.000211 -0.000212 df H 11.805425 7.242298 22.128213 -0.000155 -0.000099 -0.000395 df H 14.041958 9.808813 22.093253 -0.000110 0.000365 -0.000079 df H 5.695995 26.871055 20.266475 0.000033 0.000015 0.000308 df H 4.064564 27.241712 17.316169 -0.000291 0.000144 -0.000081 df H 7.398125 27.871347 17.489558 0.000229 0.000094 -0.000226 df H 4.277981 19.900920 8.624376 0.000078 0.000140 -0.000170 df H 3.837669 21.786778 5.823688 -0.000020 -0.000071 0.000023 df H 2.320556 22.667674 8.726058 0.000018 -0.000118 0.000019 df H 14.385262 23.265721 1.955366 -0.000045 0.000340 0.000021 df H 17.243109 21.579342 2.717171 0.000122 -0.000324 0.000213 df H 15.984507 23.833874 4.894326 -0.000160 -0.000096 -0.000134 df H 15.612511 17.945673 23.680583 0.000494 -0.000034 -0.000193 df H 13.175091 17.145318 21.483352 -0.000069 -0.000051 -0.000152 df H 12.364930 18.657373 24.418361 -0.000488 0.000043 0.000337 df H 13.272705 27.412976 22.159702 0.000090 -0.000194 -0.000249 df H 10.131842 28.298055 21.280980 0.000106 0.000031 -0.000206 df H 12.327107 30.675819 22.306432 -0.000130 0.000192 0.000005 df H 22.251163 32.729727 15.286045 -0.000258 0.000247 -0.000238 df H 25.141321 32.402905 17.043615 0.000380 -0.000289 0.000344 df H 22.683019 34.449050 18.191662 0.000169 0.000632 0.000385 df H 21.231331 32.281959 4.334543 -0.000263 -0.000024 0.000333 df H 21.551705 28.899276 4.426871 0.000139 0.000112 0.000303 df H 24.169627 30.860724 5.279423 -0.000086 -0.000143 -0.000004 df H 8.656605 29.703849 9.522060 0.000142 -0.000054 -0.000311 df H 10.388387 32.441067 8.496821 -0.000022 -0.000332 -0.000298 df H 11.265458 30.847168 11.370483 -0.000162 0.000324 0.000009 df H 24.953786 20.817864 1.956416 0.000108 0.000169 -0.000317 df H 22.181548 19.069361 2.867905 -0.000100 -0.000302 -0.000085 df H 24.867837 19.143900 4.915029 0.000198 0.000020 0.000087 df H 28.931269 30.726918 6.145183 0.000113 0.000247 -0.000016 df H 30.399620 31.513290 9.095146 0.000083 0.000272 -0.000092 df H 27.035933 31.107668 8.952405 -0.000179 0.000201 0.000119 df H 33.534172 27.581576 17.503480 -0.000096 -0.000157 -0.000056 df H 32.484932 24.367819 17.759621 0.000199 0.000082 0.000072 df H 32.414672 26.416766 20.481822 0.000091 0.000184 -0.000115 df H 19.647122 22.109115 23.725907 -0.000045 -0.000335 -0.000128 df H 20.118543 24.590743 21.482380 -0.000132 0.000382 0.000102 df H 21.828891 24.627944 24.415540 -0.000179 0.000396 0.000205 df H 31.496932 21.616069 21.397915 -0.000031 0.000353 0.000216 df H 32.431264 18.487157 22.335921 0.000046 -0.000293 -0.000225 df H 29.146795 19.342510 22.258813 0.000138 -0.000037 0.000336 df H 28.947681 8.969245 15.187879 -0.000335 0.000058 -0.000204 df H 27.385439 6.628004 17.080425 -0.000232 -0.000034 0.000145 df H 30.428456 7.816894 18.030061 0.000128 -0.000084 0.000289 df H 26.455994 8.495668 5.245747 -0.000103 -0.000050 0.000204 df H 29.230474 10.151938 4.209056 -0.000291 -0.000174 -0.000061 df H 26.233100 11.746653 4.342893 0.000095 0.000127 0.000231 df H 33.512167 22.457047 9.396488 0.000032 0.000205 -0.000250 df H 34.953979 19.506086 8.522629 0.000479 0.000062 -0.000162 df H 33.090587 19.724951 11.362107 -0.000183 0.000332 -0.000128 df H 17.556058 12.578937 2.019912 0.000067 -0.000476 -0.000093 df H 17.554715 15.925005 2.641935 -0.000024 0.000411 -0.000087 df H 16.199102 13.794197 4.886657 -0.000009 -0.000079 0.000020 df H 24.068870 4.298248 6.086983 -0.000269 0.000139 -0.000141 df H 24.110917 2.662711 9.059500 0.000362 -0.000214 0.000206 df H 25.444827 5.772553 8.832509 0.000007 -0.000043 0.000033 df H 18.510931 3.433914 20.420464 0.000043 -0.000006 0.000226 df H 19.116671 1.810518 17.505283 -0.000103 -0.000409 -0.000187 df H 16.836700 4.320004 17.585418 -0.000158 0.000056 -0.000196 df H 23.055490 14.943992 21.615691 -0.000092 0.000016 0.000020 df H 22.132241 13.392972 24.493513 -0.000057 -0.000433 0.000083 df H 21.058906 16.551433 23.815748 0.000011 0.000544 0.000062 df binding energy -20.8418310Ha -567.13532eV -13078.708kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.1207540Ha Electrostatic = 3.0369126Ha Exchange-correlation = 7.3363427Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4002546Ha ===================== Total DFT-D energy = -18979.0242411Ha Total Energy Binding E Time Iter Ef -18979.024241Ha -20.8418310Ha 318.3m 14 Df binding energy extrapolated to T=0K -20.8418310 Ha -567.13532 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 341 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.804636 11.112400 9.363849 2 S 7.493334 11.472458 11.388447 3 Au 8.384850 9.941551 4.645209 4 S 7.222429 10.490016 2.571741 5 Au 9.554423 12.839310 7.019487 6 Au 11.584409 14.079526 8.508098 7 Au 7.241366 13.364231 5.527147 8 Au 7.762578 8.176835 6.989055 9 Au 5.665292 9.317677 8.459850 10 Au 8.503390 5.915728 5.491404 11 Au 12.377840 11.917845 7.030294 12 Au 14.455254 10.725637 8.409055 13 Au 11.656302 14.218774 5.674354 14 Au 14.342174 10.711147 5.556344 15 Au 7.172291 11.067371 7.001487 16 S 3.984723 8.374350 9.915274 17 S 16.136696 10.406003 3.972098 18 Au 12.708005 8.969104 7.027428 19 Au 11.564209 10.443010 9.374191 20 S 12.495202 11.388427 11.423235 21 Au 10.786103 11.454439 4.675069 22 S 11.867424 12.223543 2.635769 23 Au 12.724056 6.581919 8.508171 24 S 11.143912 16.302768 4.570687 25 S 11.561284 15.896184 10.088894 26 Au 10.495724 7.006015 6.993099 27 S 14.297540 5.655457 10.084858 28 Au 12.865419 6.487977 5.660343 29 S 14.909005 5.908432 4.512253 30 S 16.381317 9.820529 9.547720 31 Au 8.414866 5.760781 8.332283 32 S 6.655825 4.544169 9.446212 33 S 7.265811 4.533786 3.956286 34 S 6.642511 15.107942 3.981189 35 Au 9.601656 8.389688 9.352555 36 S 9.879457 7.102664 11.394750 37 Au 10.895492 8.620233 4.647556 38 S 11.028156 7.288303 2.612781 39 Au 7.132335 13.470201 8.367488 40 Au 5.537589 9.309725 5.618958 41 S 3.980155 7.834867 4.512569 42 S 6.916619 15.583477 9.516730 43 Au 5.291273 6.448818 9.600052 44 Au 5.608903 6.153428 4.325494 45 Au 9.246688 15.774111 9.714501 46 Au 8.872719 15.741874 4.361077 47 Au 15.370051 7.710528 9.721114 48 Au 15.567412 8.154039 4.314458 49 Au 10.973087 5.238997 3.775063 50 S 11.008525 3.069011 4.697133 51 Au 11.084171 3.326101 7.022282 52 Au 10.587619 5.165989 10.258731 53 S 11.231150 3.093219 9.346637 54 Au 13.669234 13.216444 3.773928 55 S 15.531061 14.331869 4.690459 56 Au 15.249979 14.247512 7.014721 57 Au 13.855688 12.929174 10.273551 58 S 15.337561 14.509184 9.341586 59 Au 5.455290 11.549461 3.704180 60 S 3.554315 12.616850 4.602103 61 Au 3.700773 12.380996 6.928402 62 Au 5.490589 11.846321 10.203999 63 S 3.394439 12.348514 9.252013 64 Au 10.010051 9.990939 7.011559 65 C 3.772959 8.348281 2.757034 66 C 6.859853 3.082031 5.012545 67 C 2.530732 8.260859 8.790654 68 C 7.123517 4.258565 11.205456 69 C 3.098587 14.123175 9.634153 70 C 2.125874 11.545591 4.174984 71 C 8.202458 11.857166 1.840460 72 C 7.291166 9.802703 12.120709 73 C 6.412459 15.285750 11.260062 74 C 12.218732 17.295410 9.090363 75 C 11.698208 16.235383 2.814952 76 C 5.567733 16.196234 5.002989 77 C 12.572513 10.706259 1.877128 78 C 15.268601 16.118516 4.339435 79 C 17.031177 13.920121 9.749625 80 C 11.131996 12.395114 12.131163 81 C 16.398101 10.375611 11.299606 82 C 15.148778 4.386510 9.057830 83 C 14.518744 5.461451 2.770537 84 C 17.623411 10.791349 4.982306 85 C 9.369118 7.427745 1.845777 86 C 12.672741 2.391096 4.310604 87 C 9.860177 1.925495 9.715642 88 C 11.396940 7.780948 12.171607 89 H 3.223864 7.549713 2.241839 90 H 4.742736 8.514714 2.277088 91 H 3.187177 9.274858 2.738917 92 H 6.578394 3.387214 6.025561 93 H 7.758063 2.453063 5.047904 94 H 6.037214 2.535526 4.536091 95 H 1.827858 7.533636 9.216133 96 H 2.821094 7.962797 7.777034 97 H 2.073055 9.257896 8.771415 98 H 7.954769 3.544239 11.223627 99 H 6.247162 3.832459 11.709746 100 H 7.430684 5.190600 11.691246 101 H 3.014191 14.219550 10.724556 102 H 2.150875 14.415693 9.163322 103 H 3.914919 14.748881 9.255075 104 H 2.263810 10.531113 4.563823 105 H 2.030807 11.529067 3.081763 106 H 1.227985 11.995216 4.617631 107 H 7.612353 12.311689 1.034735 108 H 9.124660 11.419296 1.437865 109 H 8.458637 12.612343 2.589966 110 H 8.261785 9.496441 12.531225 111 H 6.971958 9.072911 11.368500 112 H 6.543239 9.873057 12.921640 113 H 7.023613 14.506322 11.726409 114 H 5.361540 14.974686 11.261410 115 H 6.523224 16.232944 11.804056 116 H 11.774809 17.319826 8.089026 117 H 13.304214 17.146879 9.019092 118 H 12.003337 18.229652 9.626613 119 H 11.235136 17.082877 2.293742 120 H 11.404671 15.292838 2.342599 121 H 12.790016 16.330792 2.793750 122 H 4.580878 15.718600 5.038857 123 H 5.497298 17.167074 4.496324 124 H 5.961424 16.323619 6.017001 125 H 13.204975 11.016339 1.035291 126 H 11.737970 10.091071 1.517630 127 H 13.159492 10.130516 2.600921 128 H 15.309768 16.259985 3.251891 129 H 16.086786 16.676115 4.812944 130 H 14.306800 16.461469 4.737408 131 H 17.745520 14.595541 9.262443 132 H 17.190286 12.894895 9.397987 133 H 17.153106 13.979150 10.838513 134 H 10.396809 11.699640 12.555209 135 H 10.646275 13.012861 11.367986 136 H 11.551352 13.032547 12.920147 137 H 16.667459 11.438731 11.323289 138 H 17.161886 9.782982 11.819661 139 H 15.423820 10.235616 11.778857 140 H 15.318453 4.746320 8.037079 141 H 14.491750 3.507389 9.038571 142 H 16.102046 4.136522 9.541097 143 H 13.999909 4.495714 2.775930 144 H 15.468101 5.372174 2.227337 145 H 13.881959 6.216061 2.298160 146 H 17.733875 11.883757 4.972407 147 H 18.496849 10.322176 4.509981 148 H 17.510785 10.437995 6.012568 149 H 9.290266 6.656487 1.068892 150 H 9.289555 8.427150 1.398052 151 H 8.572195 7.299575 2.585908 152 H 12.736698 2.274535 3.221093 153 H 12.758948 1.409046 4.794081 154 H 13.464823 3.054703 4.673962 155 H 9.795563 1.817149 10.806044 156 H 10.116107 0.958085 9.263397 157 H 8.909598 2.286048 9.305803 158 H 12.200440 7.908020 11.438531 159 H 11.711877 7.087255 12.961409 160 H 11.143893 8.758641 12.602751 ---------------------------------------------------------------------- Energy is -20.841831006 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 5.003 4.544 Dihedral: 7 39 9 40 -5.156 -5.496 Dihedral: 40 9 31 10 5.453 5.258 Dihedral: 10 31 23 28 -5.117 -5.341 Dihedral: 28 23 12 14 5.331 4.829 Dihedral: 14 12 6 13 -4.845 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 341 -18979.0242411 -0.0000580 0.001060 0.011504 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624009Ha -20.4415985Ha 1.47E-02 318.4m 1 Ef -18978.617093Ha -20.4346832Ha 1.15E-02 318.5m 2 Ef -18978.624842Ha -20.4424320Ha 2.52E-03 318.5m 3 Ef -18978.624131Ha -20.4417209Ha 1.22E-03 318.6m 4 Ef -18978.624024Ha -20.4416139Ha 8.33E-04 318.6m 5 Ef -18978.623987Ha -20.4415771Ha 5.74E-04 318.7m 6 Ef -18978.623987Ha -20.4415771Ha 9.16E-05 318.7m 7 Ef -18978.624008Ha -20.4415982Ha 3.85E-05 318.8m 8 Ef -18978.624012Ha -20.4416023Ha 1.83E-05 318.8m 9 Ef -18978.624014Ha -20.4416038Ha 1.06E-05 318.9m 10 Ef -18978.624015Ha -20.4416049Ha 5.66E-06 318.9m 11 Ef -18978.624016Ha -20.4416059Ha 2.39E-06 319.0m 12 Ef -18978.624017Ha -20.4416065Ha 9.94E-07 319.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17007Ha -4.628eV Energy of Lowest Unoccupied Molecular Orbital: -0.11686Ha -3.180eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.636805 20.998475 17.696257 -0.000120 0.000006 0.000021 df S 14.160595 21.676780 21.521903 0.000060 -0.000219 0.000409 df Au 15.846151 18.789135 8.773580 0.000082 0.000201 0.000040 df S 13.647112 19.824825 4.854488 0.000028 0.000536 -0.000727 df Au 18.055559 24.262113 13.266879 -0.000188 0.000468 -0.000014 df Au 21.892538 26.603814 16.079610 -0.000994 0.000514 -0.000124 df Au 13.685494 25.254998 10.446691 0.001028 0.000469 0.000526 df Au 14.667319 15.453135 13.206300 -0.000387 0.000198 0.000376 df Au 10.704256 17.607585 15.984971 0.000335 -0.000879 -0.000384 df Au 16.069623 11.181936 10.378210 -0.000582 0.000001 -0.000197 df Au 23.386896 22.519727 13.284987 0.000359 -0.000018 -0.000159 df Au 27.313242 20.269348 15.891322 -0.000807 0.001110 -0.000076 df Au 22.026899 26.867795 10.723486 0.001115 -0.000316 -0.000158 df Au 27.101186 20.240553 10.498209 0.001206 -0.001414 -0.000409 df Au 13.551365 20.912895 13.228657 -0.000016 -0.000097 0.000078 df S 7.531846 15.822826 18.736264 0.000428 -0.000282 0.000404 df S 30.494398 19.665466 7.511712 -0.000441 -0.000174 0.000548 df Au 24.014425 16.948348 13.283590 0.000072 -0.000330 0.000161 df Au 21.848001 19.736596 17.715437 0.000341 -0.000302 -0.000308 df S 23.610055 21.523091 21.588509 -0.000136 0.000092 0.000281 df Au 20.385972 21.645970 8.832544 0.000160 0.000090 -0.000123 df S 22.432354 23.097509 4.978604 -0.000133 0.000196 0.000223 df Au 24.044166 12.438998 16.082510 0.000980 0.000270 0.000070 df S 21.060084 30.804535 8.636147 0.000152 -0.000287 0.000410 df S 21.848917 30.041123 19.060152 0.000017 -0.000446 -0.000013 df Au 19.833798 13.237389 13.216256 0.000080 -0.000225 -0.000357 df S 27.020432 10.684533 19.056588 -0.000078 0.000106 0.000176 df Au 24.310090 12.261669 10.699170 -0.001027 -0.000367 -0.000162 df S 28.171329 11.167036 8.528766 -0.000081 -0.000218 -0.000082 df S 30.954412 18.560278 18.039694 -0.000218 -0.000091 0.000690 df Au 15.896865 10.890786 15.747630 0.000489 -0.000198 0.000054 df S 12.574409 8.582255 17.848840 -0.000167 0.000220 -0.000618 df S 13.733880 8.567920 7.480539 -0.000000 0.000895 0.000254 df S 12.551291 28.551778 7.526546 -0.000385 -0.000482 -0.000244 df Au 18.141977 15.852359 17.673118 0.000089 -0.000182 -0.000021 df S 18.672187 13.423164 21.535363 0.000054 0.000043 0.000004 df Au 20.589250 16.290133 8.783394 0.000167 -0.000221 -0.000310 df S 20.835527 13.775275 4.937185 -0.000476 0.000272 -0.000253 df Au 13.474272 25.451706 15.813983 -0.000756 -0.001187 -0.000033 df Au 10.466740 17.592797 10.615436 -0.000508 0.000974 0.000347 df S 7.523603 14.805900 8.527632 -0.000197 0.000142 0.000573 df S 13.069727 29.446581 17.985924 -0.000350 -0.000028 0.000292 df Au 9.999641 12.182893 18.142029 0.000110 0.000384 0.000051 df Au 10.603748 11.629249 8.174887 0.000399 -0.000316 -0.000144 df Au 17.473840 29.805258 18.357998 -0.000186 -0.000154 -0.000080 df Au 16.767546 29.749369 8.239953 0.000260 0.000433 0.000271 df Au 29.046504 14.570504 18.367299 0.000057 0.000022 -0.000134 df Au 29.415916 15.409665 8.152280 0.000073 0.000302 -0.000077 df Au 20.737055 9.901807 7.131628 0.000174 -0.000118 0.000198 df S 20.798295 5.801087 8.873615 -0.000210 0.000159 0.000217 df Au 20.944099 6.290625 13.268725 -0.000075 -0.000090 0.000053 df Au 20.008111 9.764246 19.384971 0.000217 -0.000627 -0.000307 df S 21.224435 5.847659 17.661527 -0.000003 0.000279 0.000092 df Au 25.837147 24.970113 7.132911 -0.000147 0.000224 -0.000101 df S 29.355588 27.080260 8.866912 -0.000100 -0.000385 0.000457 df Au 28.819673 26.927202 13.257545 0.000080 -0.000002 -0.000567 df Au 26.178810 24.433549 19.413172 -0.000160 -0.000143 0.000044 df S 28.978574 27.421994 17.655251 0.000124 0.000039 -0.000024 df Au 10.309247 21.826606 6.997690 0.000195 -0.000296 -0.000227 df S 6.718596 23.844938 8.697447 -0.000416 -0.000162 -0.000227 df Au 6.991367 23.395513 13.094923 0.000143 -0.000161 0.000280 df Au 10.374466 22.384561 19.284304 -0.000414 0.000379 -0.000214 df S 6.412832 23.332565 17.486063 0.000406 -0.000472 -0.000024 df Au 18.914160 18.878851 13.248075 -0.000216 -0.000076 0.000450 df C 7.132794 15.776298 5.208798 0.000063 -0.000041 -0.000321 df C 12.960990 5.824273 9.475956 -0.000025 -0.000372 0.000615 df C 4.786222 15.606377 16.607047 -0.000221 0.000071 -0.000556 df C 13.463512 8.045962 21.172403 0.000258 0.000187 0.000943 df C 5.854150 26.686870 18.207944 -0.000038 0.000296 -0.000075 df C 4.017597 21.821740 7.890909 0.000122 0.000142 0.000075 df C 15.499509 22.411446 3.478603 -0.000283 -0.000307 0.000109 df C 13.778842 18.520585 22.901790 -0.000146 0.000295 -0.000012 df C 12.118372 28.885230 21.279114 0.000708 -0.000040 -0.000287 df C 23.087191 32.686255 17.169037 -0.000186 -0.000262 -0.000119 df C 22.109024 30.676124 5.320920 0.000130 -0.000202 -0.000864 df C 10.522215 30.609480 9.460434 -0.000065 0.000011 0.000424 df C 23.759891 20.228908 3.544252 0.000154 -0.000362 -0.000045 df C 28.857416 30.456502 8.199845 -0.000050 -0.000068 0.000165 df C 32.178417 26.307979 18.425333 0.000260 -0.000094 -0.000043 df C 21.034772 23.427702 22.924090 0.000449 -0.000048 -0.000247 df C 30.988823 19.610041 21.351628 -0.000317 -0.000430 -0.000537 df C 28.629224 8.293433 17.109841 0.000112 0.000187 -0.000249 df C 27.435708 10.317815 5.237857 -0.000050 0.000153 -0.000195 df C 33.304684 20.387180 9.423660 -0.000025 0.000011 -0.000022 df C 17.699398 14.033980 3.490499 0.000817 -0.000178 0.000423 df C 23.944817 4.520123 8.145244 0.000239 -0.000098 -0.000080 df C 18.634297 3.643168 18.361394 0.000068 0.000075 -0.000127 df C 21.542953 14.702011 23.000418 0.000022 -0.000084 0.000030 df H 6.094659 14.268337 4.234145 -0.000139 0.000011 -0.000128 df H 8.964245 16.089803 4.301517 0.000153 -0.000263 0.000334 df H 6.029370 17.527885 5.176079 -0.000109 -0.000058 0.000243 df H 12.427418 6.402329 11.388953 0.000136 -0.000087 -0.000655 df H 14.657846 4.635206 9.545845 -0.000122 0.000108 -0.000111 df H 11.406596 4.792436 8.574024 0.000315 0.000232 0.000171 df H 3.457810 14.230573 17.409919 -0.000194 -0.000150 0.000211 df H 5.339577 15.042840 14.692530 -0.000002 -0.000065 -0.000203 df H 3.922920 17.491848 16.569287 0.000029 0.000406 0.000297 df H 15.029581 6.690403 21.205763 0.000327 -0.000243 -0.000205 df H 11.807536 7.248318 22.132432 -0.000210 -0.000155 -0.000322 df H 14.052685 9.807196 22.085046 -0.000071 0.000384 -0.000092 df H 5.693409 26.867766 20.268921 0.000002 -0.000033 0.000453 df H 4.063987 27.242069 17.316894 -0.000462 0.000241 -0.000152 df H 7.399670 27.867116 17.492166 0.000462 0.000159 -0.000359 df H 4.274974 19.904249 8.627073 0.000014 -0.000006 -0.000078 df H 3.839097 21.790665 5.825045 0.000004 -0.000002 0.000063 df H 2.320873 22.673191 8.725894 -0.000025 -0.000143 0.000016 df H 14.386389 23.276398 1.958121 0.000040 0.000385 0.000036 df H 17.243009 21.587175 2.716333 0.000124 -0.000221 0.000240 df H 15.984119 23.834187 4.898801 -0.000149 -0.000167 -0.000211 df H 15.610778 17.942660 23.679851 0.000061 0.000086 -0.000349 df H 13.179436 17.143377 21.478987 0.000055 0.000265 0.000204 df H 12.363111 18.648758 24.412065 -0.000241 -0.000069 0.000056 df H 13.268891 27.408650 22.159575 -0.000031 -0.000249 -0.000320 df H 10.131001 28.300512 21.282591 0.000002 -0.000010 -0.000171 df H 12.328995 30.675026 22.308042 -0.000219 0.000367 0.000049 df H 22.248862 32.732422 15.276651 -0.000143 0.000388 -0.000224 df H 25.138588 32.405543 17.033805 0.000435 -0.000422 0.000287 df H 22.677009 34.451070 18.182272 0.000046 0.000635 0.000380 df H 21.235866 32.277720 4.335110 -0.000257 -0.000153 0.000385 df H 21.551648 28.896570 4.428925 0.000135 0.000413 0.000478 df H 24.171845 30.853993 5.282138 -0.000284 -0.000132 0.000045 df H 8.656915 29.707313 9.525846 0.000141 -0.000190 -0.000286 df H 10.392922 32.446916 8.507919 0.000023 -0.000256 -0.000226 df H 11.265946 30.844102 11.377193 -0.000190 0.000304 -0.000078 df H 24.956586 20.812160 1.954361 0.000039 0.000121 -0.000140 df H 22.181141 19.068810 2.867474 0.000117 -0.000157 0.000142 df H 24.865267 19.139861 4.913008 -0.000045 0.000187 -0.000059 df H 28.936144 30.722431 6.144053 0.000103 0.000301 -0.000166 df H 30.403911 31.511127 9.094507 0.000285 0.000340 -0.000001 df H 27.038287 31.106146 8.950268 -0.000571 0.000397 0.000219 df H 33.529830 27.584598 17.507356 -0.000053 -0.000226 -0.000003 df H 32.480363 24.371284 17.758044 0.000275 -0.000037 -0.000004 df H 32.409367 26.417180 20.482866 0.000112 0.000209 -0.000215 df H 19.644485 22.115665 23.728173 -0.000113 -0.000355 -0.000023 df H 20.117090 24.594539 21.480959 -0.000148 0.000496 0.000090 df H 21.825504 24.635208 24.413791 -0.000286 0.000463 0.000234 df H 31.501086 21.618063 21.395167 -0.000086 0.000338 0.000193 df H 32.429549 18.486351 22.334572 0.000159 -0.000398 -0.000198 df H 29.145974 19.349276 22.253255 0.000285 0.000015 0.000087 df H 28.950605 8.977559 15.183284 -0.000303 -0.000002 0.000034 df H 27.388788 6.631569 17.071082 -0.000219 0.000048 0.000241 df H 30.430239 7.820574 18.022517 -0.000041 -0.000003 0.000236 df H 26.460376 8.490560 5.247413 -0.000104 0.000092 0.000119 df H 29.230313 10.155110 4.211414 -0.000305 -0.000103 -0.000089 df H 26.228844 11.738916 4.342436 0.000136 -0.000019 0.000136 df H 33.514416 22.450479 9.407992 -0.000051 -0.000124 -0.000227 df H 34.954226 19.500647 8.531500 0.000251 0.000217 -0.000010 df H 33.088912 19.718438 11.368658 -0.000165 0.000522 -0.000496 df H 17.549525 12.575555 2.023608 -0.000010 -0.000431 -0.000061 df H 17.546677 15.921399 2.642595 -0.000037 0.000336 -0.000052 df H 16.192225 13.792373 4.888242 -0.000143 -0.000072 -0.000062 df H 24.070818 4.305005 6.086853 -0.000181 0.000168 0.000107 df H 24.102949 2.662075 9.054570 0.000289 -0.000139 0.000168 df H 25.442078 5.770679 8.837859 0.000100 -0.000038 -0.000010 df H 18.509849 3.442665 20.421806 -0.000009 0.000005 0.000065 df H 19.119737 1.813237 17.511647 -0.000007 -0.000401 -0.000137 df H 16.838417 4.323406 17.585021 -0.000152 0.000129 -0.000122 df H 23.061229 14.941305 21.616421 -0.000279 -0.000012 0.000372 df H 22.138062 13.393313 24.493036 -0.000124 -0.000045 -0.000184 df H 21.066093 16.548008 23.815069 0.000125 -0.000036 -0.000126 df binding energy -20.8418857Ha -567.13681eV -13078.742kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.1334646Ha Electrostatic = 3.0488587Ha Exchange-correlation = 7.3370772Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4002793Ha ===================== Total DFT-D energy = -18979.0242958Ha Total Energy Binding E Time Iter Ef -18979.024296Ha -20.8418857Ha 319.2m 14 Df binding energy extrapolated to T=0K -20.8418857 Ha -567.13681 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 342 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.803818 11.111915 9.364456 2 S 7.493464 11.470858 11.388900 3 Au 8.385422 9.942782 4.642779 4 S 7.221741 10.490846 2.568885 5 Au 9.554590 12.838957 7.020530 6 Au 11.585032 14.078132 8.508963 7 Au 7.242051 13.364369 5.528151 8 Au 7.761611 8.177447 6.988473 9 Au 5.664448 9.317533 8.458882 10 Au 8.503679 5.917226 5.491912 11 Au 12.375812 11.916926 7.030112 12 Au 14.453545 10.726077 8.409326 13 Au 11.656133 14.217825 5.674625 14 Au 14.341330 10.710839 5.555413 15 Au 7.171074 11.066628 7.000304 16 S 3.985681 8.373079 9.914804 17 S 16.136940 10.406516 3.975027 18 Au 12.707886 8.968680 7.029373 19 Au 11.561464 10.444157 9.374606 20 S 12.493903 11.389529 11.424147 21 Au 10.787792 11.454554 4.673981 22 S 11.870691 12.222675 2.634564 23 Au 12.723624 6.582434 8.510498 24 S 11.144517 16.301058 4.570052 25 S 11.561949 15.897078 10.086198 26 Au 10.495594 7.004925 6.993741 27 S 14.298597 5.654011 10.084312 28 Au 12.864345 6.488596 5.661757 29 S 14.907625 5.909341 4.513229 30 S 16.380369 9.821676 9.546195 31 Au 8.412258 5.763156 8.333287 32 S 6.654091 4.541534 9.445200 33 S 7.267656 4.533948 3.958531 34 S 6.641857 15.108950 3.982877 35 Au 9.600321 8.388707 9.352211 36 S 9.880896 7.103233 11.396024 37 Au 10.895362 8.620367 4.647972 38 S 11.025686 7.289561 2.612646 39 Au 7.130278 13.468463 8.368400 40 Au 5.538760 9.309708 5.617447 41 S 3.981319 7.834945 4.512628 42 S 6.916202 15.582460 9.517741 43 Au 5.291582 6.446909 9.600348 44 Au 5.611262 6.153933 4.325964 45 Au 9.246758 15.772263 9.714634 46 Au 8.873003 15.742688 4.360395 47 Au 15.370748 7.710379 9.719556 48 Au 15.566232 8.154444 4.314001 49 Au 10.973577 5.239811 3.773895 50 S 11.005984 3.069803 4.695715 51 Au 11.083140 3.328855 7.021507 52 Au 10.587836 5.167016 10.258085 53 S 11.231488 3.094448 9.346078 54 Au 13.672430 13.213615 3.774574 55 S 15.534308 14.330257 4.692168 56 Au 15.250714 14.249262 7.015591 57 Au 13.853230 12.929677 10.273008 58 S 15.334801 14.511094 9.342756 59 Au 5.455419 11.550143 3.703018 60 S 3.555328 12.618198 4.602491 61 Au 3.699672 12.380372 6.929535 62 Au 5.489931 11.845399 10.204814 63 S 3.393525 12.347062 9.253226 64 Au 10.008942 9.990258 7.010579 65 C 3.774512 8.348457 2.756377 66 C 6.858660 3.082073 5.014460 67 C 2.532760 8.258539 8.788071 68 C 7.124584 4.257740 11.203953 69 C 3.097883 14.122083 9.635229 70 C 2.126021 11.547568 4.175689 71 C 8.201987 11.859626 1.840798 72 C 7.291449 9.800671 12.119105 73 C 6.412766 15.285406 11.260422 74 C 12.217216 17.296821 9.085463 75 C 11.699592 16.233106 2.815710 76 C 5.568116 16.197839 5.006246 77 C 12.573193 10.704677 1.875537 78 C 15.270687 16.116887 4.339171 79 C 17.028085 13.921583 9.750266 80 C 11.131122 12.397406 12.130906 81 C 16.398579 10.377187 11.298795 82 C 15.149933 4.388696 9.054138 83 C 14.518351 5.459953 2.771754 84 C 17.624080 10.788431 4.986786 85 C 9.366118 7.426463 1.847092 86 C 12.671051 2.391946 4.310278 87 C 9.860845 1.927881 9.716431 88 C 11.400040 7.779969 12.171297 89 H 3.225155 7.550479 2.240613 90 H 4.743674 8.514357 2.276265 91 H 3.190605 9.275357 2.739063 92 H 6.576306 3.387967 6.026774 93 H 7.756598 2.452845 5.051444 94 H 6.036111 2.536048 4.537178 95 H 1.829794 7.530495 9.212933 96 H 2.825582 7.960328 7.774952 97 H 2.075920 9.256287 8.768089 98 H 7.953312 3.540409 11.221606 99 H 6.248279 3.835645 11.711979 100 H 7.436361 5.189745 11.686903 101 H 3.012822 14.217810 10.725851 102 H 2.150569 14.415882 9.163706 103 H 3.915737 14.746642 9.256455 104 H 2.262219 10.532875 4.565250 105 H 2.031562 11.531123 3.082481 106 H 1.228153 11.998136 4.617544 107 H 7.612949 12.317339 1.036193 108 H 9.124607 11.423441 1.437422 109 H 8.458431 12.612508 2.592334 110 H 8.260868 9.494847 12.530837 111 H 6.974257 9.071884 11.366190 112 H 6.542277 9.868498 12.918308 113 H 7.021594 14.504033 11.726342 114 H 5.361095 14.975986 11.262262 115 H 6.524223 16.232525 11.804907 116 H 11.773591 17.321252 8.084056 117 H 13.302768 17.148275 9.013901 118 H 12.000156 18.230721 9.621644 119 H 11.237536 17.080634 2.294042 120 H 11.404641 15.291406 2.343686 121 H 12.791189 16.327230 2.795187 122 H 4.581042 15.720433 5.040861 123 H 5.499698 17.170169 4.502197 124 H 5.961682 16.321996 6.020551 125 H 13.206457 11.013321 1.034203 126 H 11.737754 10.090779 1.517402 127 H 13.158133 10.128378 2.599852 128 H 15.312348 16.257610 3.251293 129 H 16.089057 16.674970 4.812606 130 H 14.308045 16.460663 4.736278 131 H 17.743222 14.597141 9.264494 132 H 17.187868 12.896728 9.397152 133 H 17.150298 13.979370 10.839066 134 H 10.395414 11.703106 12.556408 135 H 10.645505 13.014869 11.367234 136 H 11.549559 13.036391 12.919222 137 H 16.669657 11.439786 11.321835 138 H 17.160978 9.782556 11.818946 139 H 15.423385 10.239196 11.775915 140 H 15.320000 4.750720 8.034648 141 H 14.493522 3.509275 9.033627 142 H 16.102989 4.138470 9.537105 143 H 14.002228 4.493011 2.776811 144 H 15.468016 5.373853 2.228584 145 H 13.879706 6.211967 2.297918 146 H 17.735065 11.880282 4.978495 147 H 18.496980 10.319298 4.514675 148 H 17.509898 10.434548 6.016035 149 H 9.286809 6.654697 1.070847 150 H 9.285302 8.425242 1.398401 151 H 8.568557 7.298609 2.586746 152 H 12.737728 2.278110 3.221024 153 H 12.754731 1.408709 4.791472 154 H 13.463368 3.053712 4.676794 155 H 9.794990 1.821780 10.806754 156 H 10.117729 0.959524 9.266764 157 H 8.910507 2.287848 9.305592 158 H 12.203477 7.906598 11.438917 159 H 11.714958 7.087436 12.961156 160 H 11.147696 8.756829 12.602392 ---------------------------------------------------------------------- Energy is -20.841885737 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.983 4.544 Dihedral: 7 39 9 40 -5.158 -5.496 Dihedral: 40 9 31 10 5.454 5.258 Dihedral: 10 31 23 28 -5.083 -5.341 Dihedral: 28 23 12 14 5.295 4.829 Dihedral: 14 12 6 13 -4.834 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 342 -18979.0242958 -0.0000547 0.000943 0.025491 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623963Ha -20.4415527Ha 1.47E-02 319.3m 1 Ef -18978.617062Ha -20.4346523Ha 1.15E-02 319.4m 2 Ef -18978.624821Ha -20.4424105Ha 2.52E-03 319.4m 3 Ef -18978.624119Ha -20.4417089Ha 1.23E-03 319.5m 4 Ef -18978.624010Ha -20.4415998Ha 8.39E-04 319.5m 5 Ef -18978.623972Ha -20.4415623Ha 5.78E-04 319.6m 6 Ef -18978.623971Ha -20.4415612Ha 9.18E-05 319.6m 7 Ef -18978.623992Ha -20.4415820Ha 3.87E-05 319.7m 8 Ef -18978.623996Ha -20.4415862Ha 1.84E-05 319.7m 9 Ef -18978.623998Ha -20.4415876Ha 1.06E-05 319.8m 10 Ef -18978.623999Ha -20.4415887Ha 5.86E-06 319.8m 11 Ef -18978.624000Ha -20.4415897Ha 2.44E-06 319.9m 12 Ef -18978.624000Ha -20.4415903Ha 1.01E-06 319.9m 13 Ef -18978.624000Ha -20.4415904Ha 6.12E-07 320.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17013Ha -4.629eV Energy of Lowest Unoccupied Molecular Orbital: -0.11695Ha -3.182eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.635873 20.997775 17.697453 -0.000012 -0.000022 0.000229 df S 14.160207 21.671839 21.522469 0.000143 -0.000146 0.000276 df Au 15.847973 18.791478 8.769904 0.000150 0.000182 -0.000024 df S 13.647203 19.827584 4.851953 -0.000122 0.000162 -0.000606 df Au 18.056652 24.261631 13.268474 0.000046 0.000462 -0.000005 df Au 21.894056 26.601671 16.081556 -0.000974 0.000408 -0.000052 df Au 13.686412 25.255632 10.447618 0.001019 0.000428 0.000437 df Au 14.666655 15.453940 13.203956 -0.000401 0.000122 0.000282 df Au 10.702830 17.608253 15.982794 0.000322 -0.000841 -0.000379 df Au 16.070218 11.184893 10.379302 -0.000543 0.000149 -0.000164 df Au 23.383892 22.519279 13.284567 0.000155 0.000118 -0.000214 df Au 27.310432 20.269986 15.893875 -0.000723 0.001047 0.000034 df Au 22.027194 26.866880 10.723917 0.001111 -0.000386 -0.000059 df Au 27.099398 20.240258 10.498305 0.001241 -0.001425 -0.000559 df Au 13.549719 20.912120 13.226040 -0.000189 -0.000191 -0.000021 df S 7.528063 15.820686 18.728557 0.000298 -0.000132 0.000356 df S 30.500361 19.667792 7.521815 -0.000620 -0.000034 0.000535 df Au 24.014431 16.948258 13.286512 0.000122 -0.000369 0.000175 df Au 21.843952 19.740866 17.715451 0.000240 -0.000210 -0.000334 df S 23.605953 21.527879 21.588993 0.000103 0.000023 0.000177 df Au 20.389543 21.646463 8.830794 0.000207 0.000091 -0.000072 df S 22.438651 23.094737 4.976186 -0.000043 0.000065 0.000119 df Au 24.042467 12.439691 16.086220 0.001014 0.000254 0.000155 df S 21.060355 30.802276 8.633333 0.000197 -0.000265 0.000025 df S 21.849506 30.048287 19.051419 -0.000087 -0.000632 0.000109 df Au 19.833276 13.234923 13.217823 0.000030 -0.000338 -0.000453 df S 27.024630 10.679622 19.050256 -0.000218 -0.000182 0.000191 df Au 24.308488 12.263677 10.701116 -0.001065 -0.000300 -0.000117 df S 28.169034 11.169650 8.528798 0.000016 -0.000086 0.000039 df S 30.953048 18.562323 18.037821 -0.000305 -0.000120 0.000252 df Au 15.892526 10.894320 15.749659 0.000538 -0.000094 0.000031 df S 12.571737 8.578540 17.849874 -0.000258 0.000139 -0.000381 df S 13.734568 8.563627 7.489216 0.000130 0.000983 0.000307 df S 12.548128 28.558025 7.535199 -0.000220 -0.000599 -0.000216 df Au 18.141832 15.851836 17.672328 0.000043 -0.000195 -0.000044 df S 18.677272 13.424800 21.536424 -0.000092 0.000044 0.000037 df Au 20.588212 16.290614 8.785618 0.000150 -0.000137 -0.000254 df S 20.829243 13.776214 4.938553 -0.000275 0.000272 -0.000112 df Au 13.470231 25.448566 15.816046 -0.000905 -0.001170 0.000100 df Au 10.469434 17.592322 10.610965 -0.000485 0.000951 0.000262 df S 7.525534 14.806389 8.526306 -0.000209 0.000131 0.000783 df S 13.068754 29.444164 17.988012 -0.000431 0.000049 0.000241 df Au 9.997882 12.179227 18.140540 0.000235 0.000193 0.000092 df Au 10.605119 11.627914 8.179674 0.000406 -0.000280 -0.000103 df Au 17.473931 29.804735 18.355137 -0.000140 -0.000231 0.000012 df Au 16.765965 29.752577 8.241518 0.000243 0.000425 0.000208 df Au 29.048854 14.569002 18.361470 0.000125 0.000005 -0.000247 df Au 29.415874 15.410801 8.153737 0.000028 0.000131 -0.000101 df Au 20.737884 9.902333 7.131729 0.000295 -0.000086 0.000178 df S 20.797195 5.800501 8.871544 -0.000411 0.000019 0.000092 df Au 20.944120 6.292173 13.268465 -0.000003 0.000024 0.000119 df Au 20.007941 9.765429 19.383240 0.000180 -0.000554 -0.000316 df S 21.222529 5.845947 17.662146 -0.000101 -0.000038 0.000138 df Au 25.842164 24.966246 7.134322 -0.000190 0.000141 -0.000139 df S 29.361103 27.079334 8.868133 0.000122 -0.000337 0.000426 df Au 28.822425 26.930176 13.259289 0.000137 0.000031 -0.000502 df Au 26.175559 24.436134 19.412103 -0.000170 -0.000115 -0.000023 df S 28.976367 27.424490 17.657432 0.000055 -0.000008 0.000110 df Au 10.308814 21.828349 6.997384 0.000105 -0.000226 -0.000197 df S 6.719070 23.846555 8.697557 -0.000161 0.000029 -0.000387 df Au 6.987736 23.395348 13.096204 0.000048 -0.000192 0.000277 df Au 10.373786 22.382083 19.285343 -0.000331 0.000368 -0.000193 df S 6.410796 23.332651 17.488515 0.000349 -0.000353 0.000077 df Au 18.913233 18.878668 13.246288 -0.000204 -0.000099 0.000357 df C 7.140514 15.776004 5.205880 -0.000100 0.000123 -0.000175 df C 12.959937 5.823609 9.489267 -0.000035 -0.000265 0.000243 df C 4.788517 15.601710 16.592248 -0.000309 -0.000015 -0.000198 df C 13.465321 8.049308 21.171268 0.000226 0.000079 0.000411 df C 5.856740 26.687245 18.209482 -0.000036 0.000190 -0.000035 df C 4.017402 21.821688 7.891632 0.000093 0.000089 0.000018 df C 15.499900 22.420620 3.483465 -0.000277 -0.000331 -0.000085 df C 13.776576 18.512720 22.896353 -0.000117 0.000140 0.000274 df C 12.123123 28.881588 21.282491 0.000829 0.000212 -0.000339 df C 23.084093 32.690265 17.149580 0.000029 0.000107 0.000037 df C 22.106481 30.668761 5.320178 0.000073 0.000141 -0.000032 df C 10.522046 30.613234 9.476965 -0.000208 0.000187 0.000135 df C 23.764088 20.225208 3.543667 0.000100 -0.000228 -0.000507 df C 28.859479 30.454748 8.199534 -0.000021 -0.000098 0.000148 df C 32.174845 26.307546 18.426506 -0.000085 -0.000005 0.000033 df C 21.029422 23.436882 22.919328 0.000410 -0.000108 -0.000080 df C 30.986225 19.610257 21.353729 -0.000084 -0.000162 0.000067 df C 28.630629 8.297053 17.092104 -0.000058 0.000113 0.000021 df C 27.432346 10.319438 5.237899 -0.000153 -0.000230 0.000009 df C 33.307676 20.382372 9.442859 0.000455 0.000028 -0.000054 df C 17.689108 14.029185 3.495736 0.000677 -0.000193 0.000109 df C 23.945838 4.522589 8.144988 0.000164 -0.000189 -0.000222 df C 18.630143 3.646256 18.362623 0.000114 0.000098 -0.000080 df C 21.552674 14.699681 22.997287 0.000158 -0.000005 0.000291 df H 6.097425 14.270536 4.231638 -0.000146 -0.000161 -0.000210 df H 8.973545 16.081774 4.297775 0.000272 -0.000235 0.000160 df H 6.045858 17.533058 5.171045 -0.000008 -0.000004 0.000233 df H 12.424022 6.405689 11.401630 0.000092 0.000006 -0.000287 df H 14.657554 4.634788 9.565479 0.000061 -0.000035 -0.000022 df H 11.406789 4.788196 8.587758 0.000145 0.000074 0.000085 df H 3.458696 14.224598 17.390575 -0.000174 -0.000206 0.000186 df H 5.348974 15.038618 14.678720 0.000121 -0.000131 -0.000463 df H 3.925504 17.487756 16.551312 0.000060 0.000588 0.000281 df H 15.029602 6.692264 21.207029 0.000212 -0.000146 -0.000122 df H 11.811693 7.256426 22.139498 -0.000167 -0.000185 -0.000226 df H 14.059271 9.811938 22.079098 -0.000002 0.000482 -0.000021 df H 5.694334 26.868283 20.270128 -0.000003 -0.000050 0.000384 df H 4.068594 27.246649 17.316844 -0.000465 0.000291 -0.000159 df H 7.405304 27.864460 17.495307 0.000471 0.000125 -0.000369 df H 4.274557 19.903245 8.626873 -0.000041 -0.000185 0.000007 df H 3.838272 21.792942 5.825749 0.000025 0.000055 0.000049 df H 2.320588 22.672503 8.727886 -0.000127 -0.000127 0.000055 df H 14.387592 23.292532 1.966224 0.000101 0.000443 -0.000047 df H 17.243790 21.600496 2.717429 0.000150 -0.000142 0.000198 df H 15.984644 23.837558 4.910465 -0.000082 -0.000022 -0.000017 df H 15.605476 17.932563 23.677180 -0.000293 0.000138 -0.000397 df H 13.179320 17.139812 21.469342 0.000081 0.000417 0.000316 df H 12.358622 18.636460 24.403177 0.000076 -0.000175 -0.000239 df H 13.274543 27.404048 22.160911 -0.000062 -0.000382 -0.000275 df H 10.136051 28.295039 21.290059 -0.000027 -0.000088 -0.000093 df H 12.334004 30.670954 22.311502 -0.000264 0.000306 -0.000015 df H 22.241535 32.733091 15.258351 -0.000139 0.000438 -0.000446 df H 25.134733 32.407255 17.008314 0.000432 -0.000486 0.000166 df H 22.675703 34.456241 18.160736 -0.000035 0.000528 0.000354 df H 21.239616 32.274471 4.333926 -0.000395 -0.000008 0.000256 df H 21.537953 28.890950 4.426915 -0.000178 -0.000158 0.000166 df H 24.171275 30.836722 5.278354 0.000131 -0.000030 0.000039 df H 8.656329 29.711082 9.543111 0.000036 -0.000294 -0.000215 df H 10.393549 32.454374 8.531449 0.000046 -0.000172 -0.000159 df H 11.268671 30.840590 11.394153 -0.000112 0.000293 0.000119 df H 24.963104 20.805912 1.955997 -0.000116 0.000016 0.000174 df H 22.185564 19.065436 2.867871 0.000311 -0.000082 0.000302 df H 24.866458 19.135735 4.914462 -0.000110 0.000200 -0.000068 df H 28.939360 30.720301 6.143710 0.000074 0.000304 -0.000172 df H 30.404815 31.509926 9.095490 0.000304 0.000275 0.000039 df H 27.039074 31.103965 8.948060 -0.000662 0.000460 0.000216 df H 33.529081 27.581715 17.507715 0.000143 -0.000138 -0.000084 df H 32.475518 24.369788 17.759571 0.000352 -0.000238 -0.000100 df H 32.407203 26.417493 20.483926 0.000128 0.000243 -0.000203 df H 19.636001 22.128754 23.724302 -0.000143 -0.000269 0.000044 df H 20.115538 24.602664 21.472245 -0.000181 0.000601 -0.000051 df H 21.818404 24.646207 24.408271 -0.000376 0.000429 0.000225 df H 31.497263 21.618152 21.398450 -0.000131 0.000239 0.000198 df H 32.426157 18.485298 22.335672 0.000137 -0.000364 -0.000266 df H 29.141095 19.347717 22.250161 0.000200 0.000005 -0.000040 df H 28.947760 8.987110 15.166096 -0.000187 0.000090 -0.000217 df H 27.392114 6.634271 17.052232 -0.000170 0.000180 0.000309 df H 30.434513 7.824051 17.998668 -0.000078 0.000049 0.000185 df H 26.460610 8.491075 5.244971 -0.000038 0.000324 -0.000004 df H 29.226656 10.162057 4.210024 -0.000312 -0.000045 -0.000130 df H 26.222627 11.738283 4.341817 0.000076 -0.000012 -0.000026 df H 33.519006 22.444806 9.430494 -0.000109 -0.000370 -0.000237 df H 34.957651 19.495976 8.553859 0.000004 0.000389 0.000138 df H 33.085543 19.711943 11.386470 -0.000167 0.000572 -0.000511 df H 17.539125 12.570305 2.030283 -0.000044 -0.000252 0.000080 df H 17.532278 15.915360 2.647213 -0.000050 0.000142 0.000012 df H 16.183563 13.786345 4.895303 -0.000248 -0.000072 -0.000076 df H 24.076183 4.310067 6.086927 -0.000096 0.000161 0.000228 df H 24.102090 2.663528 9.051915 0.000210 -0.000056 0.000122 df H 25.442376 5.772652 8.841514 0.000247 0.000051 -0.000003 df H 18.503306 3.447383 20.422579 -0.000046 -0.000034 -0.000112 df H 19.115444 1.815305 17.516216 0.000044 -0.000237 -0.000013 df H 16.835657 4.327548 17.584547 -0.000086 0.000153 -0.000052 df H 23.070061 14.937475 21.612457 -0.000277 -0.000039 0.000511 df H 22.148472 13.391897 24.488822 -0.000181 0.000301 -0.000420 df H 21.078983 16.544458 23.813363 0.000220 -0.000469 -0.000223 df binding energy -20.8419477Ha -567.13850eV -13078.781kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.1659067Ha Electrostatic = 3.0821068Ha Exchange-correlation = 7.3362872Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4003573Ha ===================== Total DFT-D energy = -18979.0243578Ha Total Energy Binding E Time Iter Ef -18979.024358Ha -20.8419477Ha 320.2m 15 Df binding energy extrapolated to T=0K -20.8419477 Ha -567.13850 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 343 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.803325 11.111544 9.365089 2 S 7.493259 11.468243 11.389200 3 Au 8.386386 9.944022 4.640833 4 S 7.221789 10.492305 2.567543 5 Au 9.555169 12.838702 7.021374 6 Au 11.585835 14.076998 8.509993 7 Au 7.242537 13.364705 5.528642 8 Au 7.761260 8.177873 6.987233 9 Au 5.663694 9.317886 8.457730 10 Au 8.503993 5.918791 5.492490 11 Au 12.374223 11.916689 7.029890 12 Au 14.452058 10.726415 8.410676 13 Au 11.656289 14.217341 5.674853 14 Au 14.340384 10.710683 5.555464 15 Au 7.170203 11.066217 6.998919 16 S 3.983680 8.371946 9.910725 17 S 16.140096 10.407747 3.980373 18 Au 12.707890 8.968632 7.030920 19 Au 11.559321 10.446416 9.374613 20 S 12.491733 11.392063 11.424403 21 Au 10.789681 11.454815 4.673055 22 S 11.874023 12.221209 2.633284 23 Au 12.722726 6.582801 8.512461 24 S 11.144660 16.299863 4.568563 25 S 11.562261 15.900869 10.081577 26 Au 10.495317 7.003620 6.994571 27 S 14.300818 5.651413 10.080961 28 Au 12.863498 6.489658 5.662787 29 S 14.906411 5.910724 4.513245 30 S 16.379648 9.822758 9.545204 31 Au 8.409963 5.765026 8.334361 32 S 6.652676 4.539568 9.445747 33 S 7.268020 4.531676 3.963122 34 S 6.640183 15.112256 3.987455 35 Au 9.600244 8.388431 9.351793 36 S 9.883587 7.104098 11.396585 37 Au 10.894812 8.620622 4.649149 38 S 11.022361 7.290058 2.613370 39 Au 7.128139 13.466801 8.369491 40 Au 5.540186 9.309456 5.615081 41 S 3.982341 7.835204 4.511927 42 S 6.915687 15.581180 9.518846 43 Au 5.290651 6.444969 9.599561 44 Au 5.611987 6.153227 4.328497 45 Au 9.246806 15.771987 9.713120 46 Au 8.872167 15.744385 4.361224 47 Au 15.371992 7.709584 9.716471 48 Au 15.566210 8.155045 4.314772 49 Au 10.974015 5.240089 3.773948 50 S 11.005402 3.069493 4.694619 51 Au 11.083151 3.329675 7.021370 52 Au 10.587746 5.167642 10.257169 53 S 11.230479 3.093542 9.346405 54 Au 13.675085 13.211568 3.775321 55 S 15.537227 14.329766 4.692814 56 Au 15.252170 14.250836 7.016514 57 Au 13.851509 12.931045 10.272443 58 S 15.333633 14.512415 9.343911 59 Au 5.455189 11.551065 3.702856 60 S 3.555578 12.619053 4.602549 61 Au 3.697751 12.380285 6.930213 62 Au 5.489571 11.844088 10.205364 63 S 3.392447 12.347107 9.254524 64 Au 10.008452 9.990161 7.009634 65 C 3.778597 8.348302 2.754833 66 C 6.858103 3.081721 5.021504 67 C 2.533974 8.256069 8.780240 68 C 7.125541 4.259511 11.203353 69 C 3.099253 14.122282 9.636043 70 C 2.125917 11.547540 4.176072 71 C 8.202194 11.864481 1.843370 72 C 7.290250 9.796510 12.116228 73 C 6.415280 15.283478 11.262209 74 C 12.215576 17.298943 9.075167 75 C 11.698246 16.229210 2.815317 76 C 5.568027 16.199826 5.014994 77 C 12.575414 10.702719 1.875228 78 C 15.271779 16.115959 4.339006 79 C 17.026194 13.921354 9.750887 80 C 11.128291 12.402264 12.128386 81 C 16.397204 10.377301 11.299907 82 C 15.150676 4.390611 9.044752 83 C 14.516572 5.460812 2.771777 84 C 17.625663 10.785887 4.996946 85 C 9.360673 7.423925 1.849864 86 C 12.671592 2.393251 4.310142 87 C 9.858647 1.929516 9.717082 88 C 11.405184 7.778736 12.169640 89 H 3.226618 7.551642 2.239286 90 H 4.748596 8.510108 2.274285 91 H 3.199330 9.278095 2.736399 92 H 6.574509 3.389745 6.033483 93 H 7.756444 2.452624 5.061833 94 H 6.036213 2.533804 4.544446 95 H 1.830263 7.527333 9.202696 96 H 2.830555 7.958094 7.767644 97 H 2.077287 9.254122 8.758577 98 H 7.953323 3.541394 11.222276 99 H 6.250479 3.839935 11.715718 100 H 7.439846 5.192254 11.683755 101 H 3.013312 14.218083 10.726490 102 H 2.153007 14.418306 9.163679 103 H 3.918718 14.745237 9.258118 104 H 2.261998 10.532344 4.565145 105 H 2.031126 11.532328 3.082854 106 H 1.228002 11.997772 4.618599 107 H 7.613586 12.325877 1.040481 108 H 9.125021 11.430490 1.438001 109 H 8.458709 12.614293 2.598506 110 H 8.258062 9.489504 12.529424 111 H 6.974196 9.069998 11.361087 112 H 6.539901 9.861990 12.913605 113 H 7.024586 14.501598 11.727049 114 H 5.363767 14.973090 11.266214 115 H 6.526874 16.230370 11.806738 116 H 11.769713 17.321606 8.074372 117 H 13.300728 17.149181 9.000412 118 H 11.999465 18.233458 9.610248 119 H 11.239521 17.078915 2.293415 120 H 11.397394 15.288432 2.342622 121 H 12.790888 16.318090 2.793184 122 H 4.580732 15.722428 5.049997 123 H 5.500029 17.174115 4.514648 124 H 5.963124 16.320137 6.029526 125 H 13.209906 11.010014 1.035069 126 H 11.740095 10.088994 1.517612 127 H 13.158763 10.126195 2.600621 128 H 15.314050 16.256483 3.251111 129 H 16.089535 16.674335 4.813126 130 H 14.308462 16.459509 4.735110 131 H 17.742825 14.595615 9.264684 132 H 17.185304 12.895936 9.397960 133 H 17.149153 13.979535 10.839627 134 H 10.390924 11.710032 12.554360 135 H 10.644684 13.019169 11.362623 136 H 11.545802 13.042211 12.916301 137 H 16.667634 11.439834 11.323572 138 H 17.159183 9.781998 11.819529 139 H 15.420803 10.238371 11.774278 140 H 15.318495 4.755774 8.025552 141 H 14.495283 3.510705 9.023652 142 H 16.105251 4.140309 9.524485 143 H 14.002352 4.493284 2.775519 144 H 15.466080 5.377529 2.227849 145 H 13.876417 6.211632 2.297591 146 H 17.737494 11.877280 4.990403 147 H 18.498792 10.316826 4.526507 148 H 17.508115 10.431111 6.025461 149 H 9.281305 6.651919 1.074379 150 H 9.277682 8.422046 1.400845 151 H 8.563973 7.295420 2.590483 152 H 12.740568 2.280789 3.221063 153 H 12.754277 1.409478 4.790067 154 H 13.463526 3.054756 4.678728 155 H 9.791528 1.824276 10.807163 156 H 10.115457 0.960618 9.269182 157 H 8.909046 2.290040 9.305341 158 H 12.208150 7.904571 11.436820 159 H 11.720467 7.086687 12.958927 160 H 11.154517 8.754950 12.601489 ---------------------------------------------------------------------- Energy is -20.841947739 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.964 4.544 Dihedral: 7 39 9 40 -5.147 -5.496 Dihedral: 40 9 31 10 5.463 5.258 Dihedral: 10 31 23 28 -5.052 -5.341 Dihedral: 28 23 12 14 5.275 4.829 Dihedral: 14 12 6 13 -4.829 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 343 -18979.0243578 -0.0000620 0.000983 0.011273 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624052Ha -20.4416420Ha 1.47E-02 320.3m 1 Ef -18978.617129Ha -20.4347185Ha 1.15E-02 320.3m 2 Ef -18978.624881Ha -20.4424712Ha 2.52E-03 320.4m 3 Ef -18978.624173Ha -20.4417632Ha 1.22E-03 320.4m 4 Ef -18978.624066Ha -20.4416559Ha 8.25E-04 320.5m 5 Ef -18978.624031Ha -20.4416207Ha 5.75E-04 320.5m 6 Ef -18978.624031Ha -20.4416206Ha 9.16E-05 320.6m 7 Ef -18978.624052Ha -20.4416417Ha 3.88E-05 320.6m 8 Ef -18978.624056Ha -20.4416459Ha 1.85E-05 320.7m 9 Ef -18978.624057Ha -20.4416474Ha 1.06E-05 320.7m 10 Ef -18978.624058Ha -20.4416484Ha 6.11E-06 320.8m 11 Ef -18978.624059Ha -20.4416494Ha 2.47E-06 320.8m 12 Ef -18978.624060Ha -20.4416499Ha 1.04E-06 320.9m 13 Ef -18978.624060Ha -20.4416501Ha 6.25E-07 320.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17015Ha -4.630eV Energy of Lowest Unoccupied Molecular Orbital: -0.11700Ha -3.184eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.635191 20.997357 17.697602 0.000094 -0.000049 0.000412 df S 14.160543 21.670227 21.521720 0.000138 -0.000098 0.000137 df Au 15.848149 18.791313 8.766710 0.000200 0.000130 -0.000102 df S 13.646147 19.826167 4.850157 -0.000250 -0.000199 -0.000464 df Au 18.057470 24.259448 13.269850 0.000298 0.000367 0.000011 df Au 21.895368 26.599926 16.083530 -0.000936 0.000348 0.000024 df Au 13.687132 25.257490 10.446441 0.000955 0.000495 0.000260 df Au 14.665108 15.454413 13.200917 -0.000348 0.000007 0.000140 df Au 10.700611 17.609806 15.983281 0.000192 -0.000820 -0.000226 df Au 16.070533 11.187326 10.380439 -0.000493 0.000311 -0.000069 df Au 23.380290 22.517651 13.284041 -0.000045 0.000193 -0.000275 df Au 27.309554 20.271077 15.893956 -0.000590 0.000984 0.000129 df Au 22.026496 26.865478 10.724492 0.001088 -0.000471 0.000021 df Au 27.097191 20.238657 10.497865 0.001209 -0.001436 -0.000580 df Au 13.546896 20.912528 13.223641 -0.000308 -0.000234 -0.000082 df S 7.527664 15.819021 18.727738 0.000096 -0.000015 0.000230 df S 30.502618 19.669851 7.523913 -0.000605 0.000077 0.000378 df Au 24.014044 16.947570 13.289289 0.000145 -0.000347 0.000160 df Au 21.839668 19.743417 17.715546 0.000166 -0.000097 -0.000282 df S 23.603691 21.528390 21.587765 0.000218 0.000004 0.000046 df Au 20.390386 21.646875 8.829219 0.000199 0.000069 0.000061 df S 22.443843 23.093763 4.974355 0.000110 -0.000133 -0.000079 df Au 24.041184 12.439107 16.091453 0.001034 0.000197 0.000288 df S 21.060235 30.800493 8.631202 0.000282 -0.000206 -0.000413 df S 21.850615 30.051725 19.048091 -0.000103 -0.000546 0.000100 df Au 19.832894 13.232929 13.220713 -0.000036 -0.000392 -0.000494 df S 27.027271 10.677442 19.050452 -0.000236 -0.000412 0.000153 df Au 24.306872 12.263117 10.704446 -0.001106 -0.000273 -0.000078 df S 28.167682 11.172534 8.529487 0.000178 0.000085 0.000115 df S 30.952053 18.563603 18.034451 -0.000380 -0.000143 -0.000212 df Au 15.888336 10.897055 15.751070 0.000602 0.000002 0.000012 df S 12.569174 8.574095 17.849823 -0.000276 0.000021 -0.000021 df S 13.737374 8.560992 7.491841 0.000232 0.000718 0.000371 df S 12.547355 28.561799 7.537270 0.000023 -0.000585 -0.000097 df Au 18.139892 15.851073 17.671232 0.000015 -0.000229 -0.000084 df S 18.679224 13.426147 21.537601 -0.000122 -0.000030 0.000067 df Au 20.586766 16.291036 8.788380 0.000108 -0.000027 -0.000149 df S 20.826676 13.778590 4.939502 -0.000009 0.000180 0.000053 df Au 13.466688 25.447754 15.816562 -0.001023 -0.001096 0.000246 df Au 10.469630 17.592080 10.607995 -0.000467 0.000924 0.000145 df S 7.527449 14.805064 8.523709 -0.000178 0.000082 0.000703 df S 13.069477 29.442786 17.989499 -0.000397 0.000116 0.000152 df Au 9.997770 12.175960 18.141377 0.000321 0.000044 0.000111 df Au 10.608152 11.628878 8.180829 0.000259 -0.000101 -0.000006 df Au 17.474786 29.802736 18.356213 -0.000128 -0.000292 0.000076 df Au 16.765297 29.753135 8.238428 0.000130 0.000356 0.000102 df Au 29.049040 14.568806 18.359906 0.000134 -0.000046 -0.000296 df Au 29.413132 15.412234 8.152695 -0.000045 -0.000092 -0.000088 df Au 20.737938 9.904638 7.130468 0.000348 0.000045 0.000107 df S 20.794308 5.801139 8.868365 -0.000421 -0.000174 -0.000038 df Au 20.942685 6.295471 13.266774 0.000048 0.000125 0.000190 df Au 20.007182 9.768770 19.381593 0.000055 -0.000306 -0.000241 df S 21.223247 5.846903 17.660686 -0.000123 -0.000421 0.000101 df Au 25.846951 24.961537 7.136692 -0.000248 0.000009 -0.000179 df S 29.366532 27.078301 8.869792 0.000311 -0.000136 0.000305 df Au 28.823375 26.932946 13.262277 0.000178 0.000026 -0.000287 df Au 26.172228 24.437599 19.411388 -0.000185 -0.000060 -0.000057 df S 28.971996 27.427701 17.660216 -0.000041 -0.000072 0.000177 df Au 10.308455 21.829995 6.996020 -0.000010 -0.000117 -0.000211 df S 6.721683 23.849258 8.698819 0.000188 0.000232 -0.000387 df Au 6.985399 23.394760 13.097420 -0.000050 -0.000229 0.000167 df Au 10.373752 22.379694 19.286520 -0.000092 0.000301 -0.000069 df S 6.407820 23.331478 17.490701 0.000152 -0.000060 0.000129 df Au 18.911844 18.877917 13.243807 -0.000164 -0.000082 0.000196 df C 7.144057 15.775898 5.204516 -0.000096 0.000320 -0.000117 df C 12.958270 5.823934 9.491570 0.000108 0.000076 -0.000169 df C 4.791863 15.598072 16.589113 -0.000175 0.000029 0.000067 df C 13.466507 8.048671 21.167569 0.000098 0.000140 -0.000332 df C 5.856534 26.684857 18.211510 -0.000052 0.000104 0.000015 df C 4.017802 21.824010 7.893373 -0.000036 -0.000093 0.000005 df C 15.498888 22.423022 3.483936 -0.000221 -0.000017 -0.000133 df C 13.777633 18.509996 22.893526 -0.000026 -0.000110 0.000197 df C 12.122717 28.880231 21.283994 0.000647 0.000196 -0.000343 df C 23.082305 32.692785 17.142921 0.000193 0.000431 -0.000003 df C 22.108524 30.664724 5.322260 0.000022 0.000042 0.000557 df C 10.522469 30.615975 9.481817 -0.000220 0.000128 -0.000100 df C 23.765168 20.224507 3.541433 0.000046 -0.000084 -0.000454 df C 28.862335 30.452197 8.198280 -0.000076 -0.000005 0.000081 df C 32.170074 26.309578 18.427667 -0.000261 0.000039 -0.000035 df C 21.028081 23.439505 22.918910 0.000138 0.000109 -0.000054 df C 30.985936 19.612658 21.353096 0.000077 0.000146 0.000533 df C 28.632966 8.300156 17.087740 -0.000181 0.000207 0.000001 df C 27.431469 10.318428 5.239070 -0.000142 -0.000269 0.000258 df C 33.308497 20.378165 9.450331 0.000559 0.000037 -0.000040 df C 17.683802 14.027966 3.496857 0.000142 -0.000170 -0.000068 df C 23.943432 4.524250 8.144738 0.000113 -0.000066 -0.000178 df C 18.630252 3.650612 18.364200 0.000020 0.000148 0.000005 df C 21.556996 14.698432 22.996149 0.000187 0.000091 0.000192 df H 6.101774 14.271790 4.228279 -0.000014 -0.000035 -0.000180 df H 8.975152 16.083085 4.295270 -0.000140 -0.000203 0.000204 df H 6.051323 17.532630 5.169647 0.000330 -0.000361 0.000188 df H 12.419096 6.406072 11.404245 0.000027 0.000049 0.000068 df H 14.655387 4.633766 9.572742 0.000197 -0.000123 0.000042 df H 11.405766 4.787360 8.588193 -0.000078 -0.000093 -0.000039 df H 3.460167 14.221374 17.385468 -0.000205 -0.000268 0.000166 df H 5.355370 15.033745 14.676700 0.000142 -0.000101 -0.000494 df H 3.929456 17.484245 16.543593 0.000126 0.000573 0.000209 df H 15.026120 6.686362 21.205396 0.000176 -0.000087 -0.000014 df H 11.813846 7.264111 22.144709 -0.000154 -0.000201 -0.000098 df H 14.069750 9.809881 22.072627 0.000073 0.000466 0.000080 df H 5.692800 26.866593 20.271229 0.000014 -0.000040 0.000116 df H 4.070452 27.247040 17.317881 -0.000263 0.000260 -0.000069 df H 7.406427 27.860236 17.499096 0.000306 -0.000025 -0.000282 df H 4.273174 19.905753 8.629914 -0.000100 -0.000221 0.000038 df H 3.839175 21.794988 5.827541 0.000022 0.000093 0.000074 df H 2.321338 22.676535 8.728660 -0.000151 -0.000139 0.000042 df H 14.386695 23.295822 1.967841 0.000252 0.000356 0.000036 df H 17.243407 21.606376 2.715884 0.000123 -0.000023 0.000149 df H 15.982401 23.837654 4.912992 -0.000097 -0.000126 -0.000112 df H 15.604252 17.930776 23.678104 -0.000610 0.000201 -0.000414 df H 13.183392 17.138355 21.465486 0.000147 0.000643 0.000538 df H 12.357851 18.630980 24.398036 0.000262 -0.000243 -0.000365 df H 13.270945 27.400448 22.162610 -0.000151 -0.000366 -0.000239 df H 10.135428 28.296326 21.292617 0.000171 -0.000099 -0.000025 df H 12.337506 30.668797 22.313222 -0.000235 0.000260 -0.000052 df H 22.240031 32.734949 15.252621 0.000086 0.000519 -0.000150 df H 25.131924 32.410798 16.999794 0.000088 -0.000476 0.000089 df H 22.671786 34.457326 18.152798 -0.000040 0.000117 0.000130 df H 21.244565 32.270204 4.332868 -0.000375 -0.000039 0.000198 df H 21.539200 28.888171 4.427173 -0.000207 -0.000062 0.000125 df H 24.173258 30.831534 5.280324 0.000061 0.000011 -0.000004 df H 8.655406 29.715593 9.548204 -0.000115 -0.000341 -0.000108 df H 10.396128 32.459936 8.540797 0.000059 -0.000022 -0.000148 df H 11.269469 30.838726 11.399799 -0.000085 0.000279 0.000229 df H 24.967633 20.802971 1.955559 -0.000110 -0.000011 0.000169 df H 22.185217 19.068457 2.863178 0.000380 -0.000033 0.000372 df H 24.862252 19.130742 4.912583 -0.000214 0.000254 -0.000132 df H 28.942166 30.716301 6.142792 0.000013 0.000275 0.000002 df H 30.406608 31.508133 9.094479 0.000256 0.000165 0.000037 df H 27.041490 31.100314 8.945159 -0.000519 0.000385 0.000109 df H 33.525866 27.584058 17.511081 0.000242 -0.000143 -0.000100 df H 32.470604 24.372842 17.757517 0.000370 -0.000247 -0.000134 df H 32.403091 26.416060 20.485344 0.000144 0.000233 -0.000166 df H 19.633741 22.134538 23.725755 -0.000036 -0.000048 0.000013 df H 20.115679 24.604222 21.471466 -0.000017 0.000375 0.000147 df H 21.819013 24.648003 24.406423 -0.000471 0.000230 0.000076 df H 31.499487 21.619231 21.396656 -0.000205 0.000045 0.000190 df H 32.423679 18.485258 22.335283 0.000159 -0.000360 -0.000280 df H 29.138796 19.353104 22.246561 0.000118 0.000035 -0.000082 df H 28.951186 8.992384 15.163177 -0.000123 -0.000016 -0.000061 df H 27.395648 6.637139 17.045271 -0.000082 0.000330 0.000330 df H 30.437118 7.826428 17.992674 -0.000166 0.000106 0.000090 df H 26.465158 8.486793 5.245344 -0.000135 0.000213 -0.000098 df H 29.226676 10.166920 4.211080 -0.000195 -0.000007 -0.000193 df H 26.217367 11.732829 4.340380 -0.000054 0.000043 -0.000236 df H 33.522035 22.440244 9.441767 -0.000111 -0.000423 -0.000252 df H 34.957828 19.492045 8.560580 -0.000097 0.000431 0.000161 df H 33.085337 19.704585 11.392950 -0.000102 0.000570 -0.000419 df H 17.536337 12.569475 2.031984 -0.000016 -0.000027 0.000260 df H 17.524547 15.912985 2.648363 -0.000063 -0.000142 0.000100 df H 16.179539 13.783393 4.896165 -0.000062 -0.000025 -0.000310 df H 24.078622 4.315078 6.086669 -0.000036 0.000129 0.000255 df H 24.096021 2.663140 9.047930 0.000142 -0.000048 0.000085 df H 25.439404 5.771985 8.846499 0.000234 0.000048 -0.000035 df H 18.502737 3.454261 20.423689 -0.000051 -0.000057 -0.000347 df H 19.115874 1.818622 17.521408 0.000092 -0.000074 0.000102 df H 16.836811 4.331752 17.585074 0.000078 0.000148 0.000042 df H 23.074798 14.936082 21.612104 -0.000273 -0.000045 0.000644 df H 22.152890 13.390899 24.487647 -0.000174 0.000421 -0.000422 df H 21.084991 16.542062 23.814181 0.000281 -0.000714 -0.000241 df binding energy -20.8419983Ha -567.13987eV -13078.813kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.1737379Ha Electrostatic = 3.0888400Ha Exchange-correlation = 7.3373255Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4003482Ha ===================== Total DFT-D energy = -18979.0244083Ha Total Energy Binding E Time Iter Ef -18979.024408Ha -20.8419983Ha 321.1m 15 Df binding energy extrapolated to T=0K -20.8419983 Ha -567.13987 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 344 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.802964 11.111323 9.365167 2 S 7.493437 11.467390 11.388804 3 Au 8.386479 9.943934 4.639143 4 S 7.221230 10.491556 2.566593 5 Au 9.555601 12.837547 7.022102 6 Au 11.586530 14.076074 8.511038 7 Au 7.242918 13.365688 5.528018 8 Au 7.760441 8.178123 6.985624 9 Au 5.662520 9.318708 8.457988 10 Au 8.504160 5.920078 5.493092 11 Au 12.372317 11.915828 7.029612 12 Au 14.451594 10.726992 8.410719 13 Au 11.655920 14.216599 5.675157 14 Au 14.339216 10.709836 5.555231 15 Au 7.168708 11.066433 6.997649 16 S 3.983468 8.371066 9.910292 17 S 16.141290 10.408837 3.981483 18 Au 12.707685 8.968268 7.032389 19 Au 11.557055 10.447766 9.374663 20 S 12.490535 11.392333 11.423753 21 Au 10.790128 11.455033 4.672221 22 S 11.876770 12.220693 2.632315 23 Au 12.722047 6.582492 8.515230 24 S 11.144596 16.298919 4.567435 25 S 11.562848 15.902688 10.079816 26 Au 10.495116 7.002565 6.996100 27 S 14.302216 5.650259 10.081065 28 Au 12.862643 6.489362 5.664549 29 S 14.905695 5.912250 4.513610 30 S 16.379121 9.823435 9.543420 31 Au 8.407745 5.766473 8.335107 32 S 6.651321 4.537216 9.445720 33 S 7.269505 4.530282 3.964512 34 S 6.639774 15.114253 3.988552 35 Au 9.599217 8.388027 9.351213 36 S 9.884620 7.104811 11.397207 37 Au 10.894048 8.620845 4.650610 38 S 11.021003 7.291316 2.613872 39 Au 7.126264 13.466371 8.369764 40 Au 5.540290 9.309328 5.613509 41 S 3.983354 7.834503 4.510552 42 S 6.916070 15.580451 9.519633 43 Au 5.290592 6.443240 9.600003 44 Au 5.613592 6.153737 4.329108 45 Au 9.247259 15.770929 9.713690 46 Au 8.871813 15.744681 4.359588 47 Au 15.372090 7.709480 9.715644 48 Au 15.564759 8.155803 4.314221 49 Au 10.974044 5.241309 3.773281 50 S 11.003874 3.069831 4.692937 51 Au 11.082392 3.331420 7.020474 52 Au 10.587345 5.169410 10.256297 53 S 11.230858 3.094048 9.345633 54 Au 13.677617 13.209077 3.776575 55 S 15.540099 14.329220 4.693692 56 Au 15.252673 14.252301 7.018095 57 Au 13.849746 12.931821 10.272064 58 S 15.331320 14.514114 9.345384 59 Au 5.454999 11.551936 3.702134 60 S 3.556961 12.620484 4.603217 61 Au 3.696514 12.379974 6.930856 62 Au 5.489553 11.842824 10.205987 63 S 3.390872 12.346486 9.255681 64 Au 10.007717 9.989763 7.008321 65 C 3.780472 8.348245 2.754112 66 C 6.857221 3.081893 5.022723 67 C 2.535745 8.254144 8.778580 68 C 7.126169 4.259173 11.201395 69 C 3.099145 14.121018 9.637116 70 C 2.126129 11.548769 4.176993 71 C 8.201659 11.865752 1.843619 72 C 7.290810 9.795068 12.114732 73 C 6.415065 15.282760 11.263005 74 C 12.214630 17.300277 9.071643 75 C 11.699327 16.227073 2.816419 76 C 5.568251 16.201276 5.017561 77 C 12.575985 10.702348 1.874046 78 C 15.273290 16.114609 4.338343 79 C 17.023670 13.922429 9.751501 80 C 11.127581 12.403652 12.128165 81 C 16.397051 10.378571 11.299572 82 C 15.151913 4.392253 9.042442 83 C 14.516108 5.460277 2.772396 84 C 17.626098 10.783660 5.000900 85 C 9.357865 7.423280 1.850457 86 C 12.670319 2.394130 4.310010 87 C 9.858705 1.931821 9.717916 88 C 11.407471 7.778075 12.169038 89 H 3.228920 7.552306 2.237509 90 H 4.749446 8.510802 2.272959 91 H 3.202222 9.277868 2.735659 92 H 6.571903 3.389947 6.034867 93 H 7.755297 2.452083 5.065677 94 H 6.035672 2.533362 4.544676 95 H 1.831042 7.525627 9.199994 96 H 2.833940 7.955515 7.766575 97 H 2.079378 9.252264 8.754492 98 H 7.951480 3.538270 11.221412 99 H 6.251618 3.844002 11.718475 100 H 7.445391 5.191165 11.680331 101 H 3.012500 14.217189 10.727072 102 H 2.153990 14.418513 9.164228 103 H 3.919312 14.743002 9.260123 104 H 2.261267 10.533671 4.566754 105 H 2.031604 11.533411 3.083802 106 H 1.228399 11.999906 4.619008 107 H 7.613111 12.327618 1.041336 108 H 9.124818 11.433602 1.437184 109 H 8.457522 12.614344 2.599843 110 H 8.257414 9.488558 12.529913 111 H 6.976350 9.069227 11.359046 112 H 6.539493 9.859090 12.910884 113 H 7.022682 14.499692 11.727948 114 H 5.363437 14.973771 11.267568 115 H 6.528727 16.229229 11.807649 116 H 11.768917 17.322589 8.071339 117 H 13.299241 17.151056 8.995903 118 H 11.997393 18.234031 9.606047 119 H 11.242140 17.076657 2.292855 120 H 11.398054 15.286962 2.342759 121 H 12.791937 16.315345 2.794227 122 H 4.580243 15.724815 5.052692 123 H 5.501394 17.177059 4.519595 124 H 5.963546 16.319151 6.032514 125 H 13.212302 11.008458 1.034837 126 H 11.739911 10.090593 1.515128 127 H 13.156537 10.123552 2.599627 128 H 15.315535 16.254366 3.250626 129 H 16.090484 16.673386 4.812591 130 H 14.309740 16.457577 4.733574 131 H 17.741124 14.596855 9.266465 132 H 17.182704 12.897553 9.396873 133 H 17.146977 13.978777 10.840377 134 H 10.389728 11.713093 12.555129 135 H 10.644759 13.019994 11.362210 136 H 11.546124 13.043161 12.915323 137 H 16.668811 11.440404 11.322623 138 H 17.157872 9.781977 11.819323 139 H 15.419587 10.241222 11.772373 140 H 15.320308 4.758565 8.024008 141 H 14.497153 3.512223 9.019969 142 H 16.106629 4.141567 9.521313 143 H 14.004758 4.491018 2.775716 144 H 15.466091 5.380102 2.228408 145 H 13.873633 6.208746 2.296830 146 H 17.739097 11.874866 4.996368 147 H 18.498886 10.314746 4.530064 148 H 17.508006 10.427218 6.028889 149 H 9.279830 6.651480 1.075279 150 H 9.273591 8.420789 1.401453 151 H 8.561843 7.293857 2.590939 152 H 12.741858 2.283441 3.220927 153 H 12.751065 1.409273 4.787958 154 H 13.461953 3.054403 4.681365 155 H 9.791227 1.827916 10.807751 156 H 10.115685 0.962374 9.271930 157 H 8.909657 2.292264 9.305620 158 H 12.210657 7.903834 11.436633 159 H 11.722804 7.086159 12.958305 160 H 11.157697 8.753682 12.601922 ---------------------------------------------------------------------- Energy is -20.841998271 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.947 4.544 Dihedral: 7 39 9 40 -5.148 -5.496 Dihedral: 40 9 31 10 5.489 5.258 Dihedral: 10 31 23 28 -5.038 -5.341 Dihedral: 28 23 12 14 5.272 4.829 Dihedral: 14 12 6 13 -4.844 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952487 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 344 -18979.0244083 -0.0000505 0.000790 0.021763 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623985Ha -20.4415751Ha 1.47E-02 321.2m 1 Ef -18978.617084Ha -20.4346744Ha 1.15E-02 321.3m 2 Ef -18978.624852Ha -20.4424418Ha 2.52E-03 321.3m 3 Ef -18978.624151Ha -20.4417408Ha 1.23E-03 321.4m 4 Ef -18978.624041Ha -20.4416310Ha 8.36E-04 321.4m 5 Ef -18978.624004Ha -20.4415935Ha 5.77E-04 321.5m 6 Ef -18978.624001Ha -20.4415914Ha 9.15E-05 321.5m 7 Ef -18978.624022Ha -20.4416122Ha 3.89E-05 321.6m 8 Ef -18978.624027Ha -20.4416165Ha 1.86E-05 321.6m 9 Ef -18978.624028Ha -20.4416180Ha 1.06E-05 321.7m 10 Ef -18978.624029Ha -20.4416190Ha 6.27E-06 321.7m 11 Ef -18978.624030Ha -20.4416200Ha 2.50E-06 321.8m 12 Ef -18978.624031Ha -20.4416205Ha 1.05E-06 321.8m 13 Ef -18978.624031Ha -20.4416206Ha 6.30E-07 321.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17016Ha -4.630eV Energy of Lowest Unoccupied Molecular Orbital: -0.11705Ha -3.185eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.634334 20.998067 17.696686 0.000176 -0.000050 0.000495 df S 14.159450 21.665475 21.520895 0.000088 0.000020 0.000005 df Au 15.847955 18.790420 8.763892 0.000201 0.000074 -0.000226 df S 13.646573 19.828632 4.849774 -0.000365 -0.000533 -0.000266 df Au 18.058309 24.258037 13.270741 0.000495 0.000248 0.000030 df Au 21.896472 26.598843 16.084880 -0.000920 0.000230 0.000048 df Au 13.687490 25.260448 10.445998 0.000912 0.000551 0.000098 df Au 14.664991 15.455470 13.198772 -0.000261 -0.000096 0.000023 df Au 10.698984 17.611942 15.982577 0.000167 -0.000770 -0.000103 df Au 16.070664 11.188992 10.382743 -0.000415 0.000501 0.000109 df Au 23.377747 22.516823 13.284244 -0.000150 0.000177 -0.000314 df Au 27.308850 20.272177 15.895484 -0.000469 0.000948 0.000170 df Au 22.026842 26.865737 10.725251 0.001107 -0.000466 0.000084 df Au 27.095662 20.238166 10.500756 0.000970 -0.001410 -0.000360 df Au 13.545164 20.913963 13.220874 -0.000359 -0.000184 -0.000113 df S 7.521114 15.816991 18.719373 -0.000219 0.000085 0.000076 df S 30.511207 19.673897 7.531894 -0.000326 0.000191 0.000125 df Au 24.013347 16.947654 13.291433 0.000152 -0.000277 0.000131 df Au 21.837387 19.747236 17.716329 0.000153 0.000013 -0.000207 df S 23.600062 21.532473 21.587102 0.000329 -0.000048 -0.000120 df Au 20.390418 21.647576 8.828529 0.000135 0.000064 0.000194 df S 22.448933 23.090782 4.973029 0.000144 -0.000260 -0.000274 df Au 24.038807 12.437876 16.093996 0.000941 0.000195 0.000289 df S 21.059306 30.798577 8.627813 0.000311 -0.000097 -0.000569 df S 21.852915 30.060874 19.039667 -0.000129 -0.000347 0.000064 df Au 19.832325 13.232885 13.223919 -0.000041 -0.000401 -0.000437 df S 27.032666 10.672095 19.043686 -0.000232 -0.000513 0.000174 df Au 24.305601 12.262292 10.706819 -0.001102 -0.000308 -0.000032 df S 28.165628 11.176898 8.527137 0.000282 0.000149 0.000168 df S 30.950067 18.564332 18.034516 -0.000385 -0.000117 -0.000525 df Au 15.885417 10.898185 15.752104 0.000650 0.000002 -0.000029 df S 12.568655 8.571957 17.852819 -0.000177 -0.000133 0.000281 df S 13.737091 8.552861 7.499678 0.000274 0.000346 0.000307 df S 12.542945 28.570130 7.545491 0.000270 -0.000477 0.000064 df Au 18.139714 15.852249 17.670670 0.000001 -0.000243 -0.000119 df S 18.684205 13.427786 21.537565 -0.000127 -0.000124 0.000053 df Au 20.585715 16.291059 8.790478 0.000070 0.000073 -0.000031 df S 20.821631 13.778464 4.939918 0.000308 0.000032 0.000190 df Au 13.463647 25.447274 15.817305 -0.001136 -0.001006 0.000353 df Au 10.469887 17.592110 10.604206 -0.000517 0.000904 -0.000001 df S 7.530243 14.804105 8.518986 -0.000178 0.000015 0.000528 df S 13.070778 29.440104 17.992578 -0.000306 0.000184 -0.000135 df Au 9.994288 12.173203 18.139404 0.000346 -0.000049 0.000141 df Au 10.609358 11.626647 8.186289 0.000079 0.000092 0.000135 df Au 17.476614 29.804121 18.353881 -0.000093 -0.000344 0.000122 df Au 16.762109 29.755781 8.238605 -0.000055 0.000239 -0.000010 df Au 29.049434 14.566757 18.356162 0.000071 -0.000112 -0.000296 df Au 29.413153 15.415790 8.154755 -0.000100 -0.000251 -0.000045 df Au 20.737478 9.905332 7.130490 0.000371 0.000142 0.000069 df S 20.796033 5.800841 8.866613 -0.000290 -0.000271 -0.000119 df Au 20.942323 6.295202 13.265988 0.000081 0.000182 0.000219 df Au 20.006264 9.770898 19.379606 -0.000077 -0.000076 -0.000172 df S 21.220804 5.845555 17.660241 -0.000056 -0.000615 0.000026 df Au 25.850713 24.958665 7.138792 -0.000183 -0.000017 -0.000134 df S 29.369302 27.079648 8.869370 0.000317 0.000123 0.000067 df Au 28.824948 26.934648 13.263899 0.000188 0.000011 -0.000044 df Au 26.171175 24.440282 19.411489 -0.000110 0.000014 -0.000089 df S 28.971608 27.428742 17.661463 -0.000165 -0.000173 0.000187 df Au 10.307464 21.832490 6.995219 -0.000129 -0.000014 -0.000228 df S 6.721736 23.849274 8.700621 0.000476 0.000328 -0.000289 df Au 6.982351 23.394929 13.098591 -0.000127 -0.000234 0.000026 df Au 10.373267 22.377040 19.287447 0.000138 0.000231 0.000057 df S 6.405444 23.333371 17.492764 -0.000032 0.000199 0.000148 df Au 18.911590 18.878563 13.241846 -0.000098 -0.000032 0.000064 df C 7.153617 15.774360 5.200277 -0.000078 0.000091 0.000191 df C 12.956917 5.821877 9.504725 0.000189 0.000334 -0.000554 df C 4.792096 15.594600 16.575130 -0.000106 0.000004 0.000309 df C 13.468469 8.053542 21.168333 -0.000061 0.000115 -0.000826 df C 5.860981 26.686557 18.212436 -0.000100 -0.000007 0.000069 df C 4.017813 21.821579 7.895235 -0.000122 -0.000133 -0.000056 df C 15.499773 22.430483 3.488309 -0.000017 0.000076 -0.000281 df C 13.775475 18.502678 22.887803 0.000008 -0.000009 0.000198 df C 12.126697 28.875075 21.289165 0.000273 0.000269 -0.000136 df C 23.081067 32.696847 17.125935 0.000330 0.000583 0.000076 df C 22.106369 30.656231 5.320099 -0.000082 0.000137 0.001014 df C 10.520843 30.619578 9.497737 -0.000229 0.000042 -0.000324 df C 23.770045 20.221427 3.542611 0.000006 0.000169 -0.000428 df C 28.861011 30.451684 8.197337 -0.000033 0.000134 0.000042 df C 32.168786 26.307082 18.428120 -0.000344 0.000101 -0.000030 df C 21.023378 23.447170 22.914352 -0.000201 0.000137 0.000212 df C 30.980034 19.611558 21.355474 0.000294 0.000232 0.000718 df C 28.636216 8.300863 17.072363 -0.000222 0.000146 0.000113 df C 27.427956 10.323396 5.236333 -0.000167 -0.000210 0.000328 df C 33.311634 20.375364 9.468305 0.000409 0.000020 -0.000159 df C 17.674022 14.024663 3.500805 -0.000266 -0.000011 -0.000385 df C 23.946301 4.527312 8.145681 -0.000061 -0.000065 -0.000067 df C 18.624085 3.654050 18.365114 -0.000004 0.000018 0.000056 df C 21.565528 14.696908 22.991982 -0.000082 0.000006 0.000105 df H 6.107507 14.273060 4.223876 -0.000013 -0.000033 -0.000140 df H 8.985522 16.077755 4.290322 -0.000071 -0.000107 0.000063 df H 6.066298 17.535027 5.162829 0.000312 -0.000209 0.000132 df H 12.415449 6.406730 11.417194 -0.000035 0.000106 0.000450 df H 14.654205 4.631506 9.590998 0.000307 -0.000202 0.000084 df H 11.405717 4.782532 8.601166 -0.000178 -0.000166 -0.000163 df H 3.457962 14.218563 17.367352 -0.000124 -0.000148 0.000067 df H 5.360539 15.030079 14.664497 0.000127 -0.000050 -0.000412 df H 3.929280 17.480117 16.525470 0.000178 0.000435 0.000172 df H 15.026243 6.689541 21.209199 0.000097 0.000006 0.000065 df H 11.817761 7.274251 22.152404 -0.000011 -0.000154 -0.000061 df H 14.076289 9.815031 22.069840 0.000101 0.000402 0.000131 df H 5.695524 26.870303 20.271072 0.000028 0.000001 -0.000163 df H 4.077874 27.253337 17.317313 -0.000040 0.000223 0.000036 df H 7.413843 27.858307 17.502033 0.000171 -0.000146 -0.000190 df H 4.275006 19.902970 8.631353 -0.000090 -0.000351 0.000090 df H 3.838687 21.793292 5.829375 0.000015 0.000102 0.000052 df H 2.320846 22.673019 8.731291 -0.000242 -0.000105 0.000067 df H 14.386624 23.305253 1.974034 0.000280 0.000303 -0.000027 df H 17.244272 21.617558 2.716902 0.000047 0.000080 0.000094 df H 15.981914 23.841655 4.921927 -0.000065 -0.000039 0.000049 df H 15.600477 17.922037 23.676004 -0.000555 0.000150 -0.000268 df H 13.182736 17.133037 21.456256 0.000061 0.000508 0.000355 df H 12.353602 18.621408 24.390740 0.000276 -0.000249 -0.000297 df H 13.276618 27.395645 22.166354 -0.000169 -0.000342 -0.000159 df H 10.140309 28.290238 21.300806 0.000360 -0.000116 0.000042 df H 12.344455 30.662774 22.318072 -0.000167 0.000082 -0.000142 df H 22.235382 32.736046 15.237540 0.000181 0.000541 -0.000040 df H 25.129815 32.415567 16.978031 -0.000116 -0.000398 0.000025 df H 22.672142 34.461924 18.133436 -0.000021 -0.000203 0.000013 df H 21.248354 32.264731 4.330129 -0.000360 -0.000005 0.000183 df H 21.529295 28.881193 4.424294 -0.000395 -0.000364 -0.000093 df H 24.172351 30.816880 5.275772 0.000331 0.000140 -0.000057 df H 8.652433 29.721134 9.565269 -0.000272 -0.000322 -0.000022 df H 10.394786 32.466454 8.562151 0.000066 0.000020 -0.000162 df H 11.270294 30.836515 11.415900 -0.000041 0.000254 0.000364 df H 24.974939 20.797924 1.957819 -0.000127 -0.000061 0.000144 df H 22.189624 19.067378 2.861392 0.000328 -0.000013 0.000316 df H 24.864467 19.125560 4.914977 -0.000105 0.000169 -0.000039 df H 28.941119 30.715728 6.142420 -0.000059 0.000224 0.000182 df H 30.402174 31.509217 9.095601 0.000116 0.000023 0.000024 df H 27.038823 31.095528 8.942351 -0.000307 0.000210 -0.000006 df H 33.527328 27.579607 17.511762 0.000383 -0.000059 -0.000175 df H 32.465303 24.369874 17.756893 0.000320 -0.000321 -0.000168 df H 32.402083 26.411521 20.486103 0.000141 0.000200 -0.000087 df H 19.626631 22.146057 23.721062 0.000101 0.000208 -0.000078 df H 20.114908 24.609424 21.462657 0.000025 0.000251 0.000065 df H 21.815225 24.655447 24.401023 -0.000455 0.000074 0.000041 df H 31.493274 21.617972 21.400637 -0.000186 -0.000026 0.000209 df H 32.417180 18.484490 22.338230 0.000116 -0.000259 -0.000323 df H 29.131125 19.350795 22.246313 -0.000086 0.000010 -0.000004 df H 28.951315 8.996341 15.148331 -0.000058 -0.000068 -0.000098 df H 27.399373 6.637897 17.028664 -0.000069 0.000449 0.000332 df H 30.442496 7.826659 17.972379 -0.000190 0.000162 0.000014 df H 26.464971 8.489554 5.241611 -0.000198 0.000076 -0.000151 df H 29.223521 10.175290 4.207894 -0.000096 -0.000020 -0.000218 df H 26.210818 11.735807 4.337750 -0.000146 0.000076 -0.000351 df H 33.528940 22.437629 9.462858 -0.000068 -0.000236 -0.000319 df H 34.961412 19.488614 8.579678 -0.000112 0.000402 0.000099 df H 33.085337 19.698101 11.410350 -0.000037 0.000428 -0.000077 df H 17.527923 12.566527 2.035961 0.000038 0.000088 0.000298 df H 17.511243 15.908856 2.652859 -0.000054 -0.000371 0.000132 df H 16.173463 13.777264 4.903675 -0.000067 -0.000035 -0.000229 df H 24.085531 4.320531 6.087164 -0.000003 0.000075 0.000106 df H 24.098142 2.664858 9.046334 0.000091 -0.000076 0.000068 df H 25.439844 5.775962 8.852092 0.000275 0.000176 0.000028 df H 18.495862 3.459027 20.424553 -0.000032 -0.000097 -0.000383 df H 19.107244 1.821218 17.524152 0.000067 0.000113 0.000199 df H 16.832453 4.337743 17.584071 0.000104 0.000167 0.000001 df H 23.082921 14.933686 21.605662 0.000040 -0.000025 0.000401 df H 22.162671 13.388353 24.483131 -0.000091 0.000306 -0.000214 df H 21.096188 16.540837 23.812527 0.000219 -0.000553 -0.000100 df binding energy -20.8420543Ha -567.14139eV -13078.848kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.1987942Ha Electrostatic = 3.1145146Ha Exchange-correlation = 7.3367367Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4004336Ha ===================== Total DFT-D energy = -18979.0244643Ha Total Energy Binding E Time Iter Ef -18979.024464Ha -20.8420543Ha 322.1m 15 Df binding energy extrapolated to T=0K -20.8420543 Ha -567.14139 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 345 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.802511 11.111699 9.364683 2 S 7.492858 11.464876 11.388367 3 Au 8.386377 9.943462 4.637652 4 S 7.221455 10.492860 2.566390 5 Au 9.556046 12.836800 7.022574 6 Au 11.587114 14.075501 8.511752 7 Au 7.243108 13.367254 5.527784 8 Au 7.760379 8.178683 6.984489 9 Au 5.661659 9.319838 8.457616 10 Au 8.504229 5.920960 5.494311 11 Au 12.370971 11.915390 7.029719 12 Au 14.451221 10.727574 8.411528 13 Au 11.656103 14.216736 5.675559 14 Au 14.338407 10.709576 5.556761 15 Au 7.167792 11.067192 6.996185 16 S 3.980002 8.369991 9.905866 17 S 16.145835 10.410978 3.985707 18 Au 12.707316 8.968312 7.033524 19 Au 11.555848 10.449787 9.375078 20 S 12.488615 11.394494 11.423402 21 Au 10.790145 11.455404 4.671856 22 S 11.879464 12.219116 2.631614 23 Au 12.720789 6.581840 8.516576 24 S 11.144105 16.297905 4.565642 25 S 11.564065 15.907529 10.075358 26 Au 10.494815 7.002541 6.997796 27 S 14.305071 5.647430 10.077485 28 Au 12.861970 6.488925 5.665805 29 S 14.904608 5.914560 4.512366 30 S 16.378070 9.823821 9.543455 31 Au 8.406201 5.767071 8.335654 32 S 6.651046 4.536084 9.447305 33 S 7.269356 4.525979 3.968658 34 S 6.637440 15.118661 3.992902 35 Au 9.599123 8.388649 9.350916 36 S 9.887256 7.105678 11.397188 37 Au 10.893491 8.620857 4.651720 38 S 11.018333 7.291249 2.614092 39 Au 7.124655 13.466117 8.370157 40 Au 5.540426 9.309344 5.611504 41 S 3.984833 7.833995 4.508053 42 S 6.916758 15.579032 9.521262 43 Au 5.288750 6.441782 9.598959 44 Au 5.614230 6.152557 4.331998 45 Au 9.248226 15.771662 9.712456 46 Au 8.870126 15.746081 4.359682 47 Au 15.372298 7.708396 9.713663 48 Au 15.564770 8.157685 4.315310 49 Au 10.973801 5.241676 3.773293 50 S 11.004787 3.069673 4.692010 51 Au 11.082200 3.331278 7.020059 52 Au 10.586859 5.170537 10.255246 53 S 11.229566 3.093334 9.345397 54 Au 13.679608 13.207557 3.777686 55 S 15.541565 14.329932 4.693468 56 Au 15.253506 14.253202 7.018953 57 Au 13.849190 12.933240 10.272118 58 S 15.331115 14.514665 9.346044 59 Au 5.454475 11.553256 3.701711 60 S 3.556989 12.620493 4.604170 61 Au 3.694901 12.380063 6.931476 62 Au 5.489296 11.841420 10.206477 63 S 3.389615 12.347488 9.256772 64 Au 10.007582 9.990105 7.007283 65 C 3.785531 8.347432 2.751868 66 C 6.856505 3.080805 5.029684 67 C 2.535868 8.252307 8.771181 68 C 7.127207 4.261751 11.201800 69 C 3.101498 14.121918 9.637606 70 C 2.126135 11.547482 4.177978 71 C 8.202126 11.869700 1.845934 72 C 7.289668 9.791195 12.111704 73 C 6.417172 15.280032 11.265741 74 C 12.213975 17.302426 9.062655 75 C 11.698187 16.222579 2.815275 76 C 5.567390 16.203183 5.025986 77 C 12.578566 10.700718 1.874669 78 C 15.272589 16.114337 4.337844 79 C 17.022988 13.921108 9.751741 80 C 11.125093 12.407708 12.125753 81 C 16.393928 10.377990 11.300830 82 C 15.153633 4.392628 9.034306 83 C 14.514249 5.462906 2.770948 84 C 17.627758 10.782178 5.010411 85 C 9.352690 7.421532 1.852546 86 C 12.671837 2.395750 4.310509 87 C 9.855442 1.933640 9.718400 88 C 11.411986 7.777269 12.166833 89 H 3.231954 7.552978 2.235179 90 H 4.754933 8.507982 2.270340 91 H 3.210147 9.279137 2.732052 92 H 6.569973 3.390295 6.041719 93 H 7.754671 2.450888 5.075337 94 H 6.035645 2.530807 4.551541 95 H 1.829875 7.524140 9.190407 96 H 2.836675 7.953575 7.760117 97 H 2.079286 9.250080 8.744902 98 H 7.951545 3.539952 11.223425 99 H 6.253690 3.849368 11.722547 100 H 7.448851 5.193891 11.678856 101 H 3.013941 14.219152 10.726989 102 H 2.157918 14.421845 9.163927 103 H 3.923237 14.741981 9.261677 104 H 2.262236 10.532198 4.567516 105 H 2.031346 11.532514 3.084772 106 H 1.228139 11.998045 4.620400 107 H 7.613074 12.332609 1.044614 108 H 9.125276 11.439519 1.437722 109 H 8.457264 12.616461 2.604572 110 H 8.255417 9.483934 12.528802 111 H 6.976003 9.066413 11.354162 112 H 6.537244 9.854025 12.907024 113 H 7.025684 14.497151 11.729929 114 H 5.366021 14.970549 11.271901 115 H 6.532404 16.226041 11.810215 116 H 11.766457 17.323170 8.063359 117 H 13.298125 17.153579 8.984387 118 H 11.997581 18.236465 9.595801 119 H 11.244145 17.073760 2.291406 120 H 11.392812 15.283269 2.341236 121 H 12.791457 16.307591 2.791818 122 H 4.578671 15.727747 5.061723 123 H 5.500684 17.180508 4.530895 124 H 5.963983 16.317981 6.041034 125 H 13.216169 11.005787 1.036033 126 H 11.742243 10.090022 1.514183 127 H 13.157709 10.120810 2.600894 128 H 15.314980 16.254063 3.250429 129 H 16.088138 16.673960 4.813185 130 H 14.308329 16.455045 4.732088 131 H 17.741898 14.594499 9.266825 132 H 17.179898 12.895982 9.396543 133 H 17.146444 13.976375 10.840779 134 H 10.385966 11.719189 12.552645 135 H 10.644351 13.022746 11.357549 136 H 11.544120 13.047101 12.912465 137 H 16.665523 11.439738 11.324730 138 H 17.154433 9.781571 11.820882 139 H 15.415527 10.240000 11.772242 140 H 15.320376 4.760659 8.016152 141 H 14.499124 3.512624 9.011181 142 H 16.109475 4.141690 9.510573 143 H 14.004659 4.492479 2.773741 144 H 15.464421 5.384531 2.226722 145 H 13.870168 6.210322 2.295439 146 H 17.742751 11.873482 5.007529 147 H 18.500782 10.312931 4.540170 148 H 17.508007 10.423786 6.038097 149 H 9.275377 6.649920 1.077384 150 H 9.266551 8.418604 1.403833 151 H 8.558628 7.290614 2.594913 152 H 12.745514 2.286327 3.221188 153 H 12.752188 1.410182 4.787114 154 H 13.462186 3.056507 4.684326 155 H 9.787589 1.830438 10.808208 156 H 10.111118 0.963747 9.273382 157 H 8.907351 2.295435 9.305090 158 H 12.214956 7.902567 11.433224 159 H 11.727980 7.084812 12.955915 160 H 11.163622 8.753034 12.601047 ---------------------------------------------------------------------- Energy is -20.842054267 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.930 4.544 Dihedral: 7 39 9 40 -5.141 -5.496 Dihedral: 40 9 31 10 5.516 5.258 Dihedral: 10 31 23 28 -5.036 -5.341 Dihedral: 28 23 12 14 5.283 4.829 Dihedral: 14 12 6 13 -4.865 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 345 -18979.0244643 -0.0000560 0.001014 0.015358 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623973Ha -20.4415632Ha 1.47E-02 322.2m 1 Ef -18978.617084Ha -20.4346743Ha 1.15E-02 322.3m 2 Ef -18978.624850Ha -20.4424396Ha 2.52E-03 322.3m 3 Ef -18978.624143Ha -20.4417327Ha 1.23E-03 322.4m 4 Ef -18978.624033Ha -20.4416231Ha 8.33E-04 322.4m 5 Ef -18978.623996Ha -20.4415857Ha 5.74E-04 322.5m 6 Ef -18978.623994Ha -20.4415841Ha 9.14E-05 322.5m 7 Ef -18978.624015Ha -20.4416051Ha 3.90E-05 322.5m 8 Ef -18978.624020Ha -20.4416096Ha 1.87E-05 322.6m 9 Ef -18978.624021Ha -20.4416111Ha 1.06E-05 322.6m 10 Ef -18978.624022Ha -20.4416120Ha 6.40E-06 322.7m 11 Ef -18978.624023Ha -20.4416129Ha 2.52E-06 322.7m 12 Ef -18978.624023Ha -20.4416134Ha 1.07E-06 322.8m 13 Ef -18978.624024Ha -20.4416136Ha 6.39E-07 322.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17012Ha -4.629eV Energy of Lowest Unoccupied Molecular Orbital: -0.11704Ha -3.185eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.632461 20.998688 17.693980 0.000219 -0.000043 0.000498 df S 14.158918 21.661223 21.519071 0.000038 0.000004 -0.000044 df Au 15.846579 18.788828 8.762516 0.000141 0.000010 -0.000321 df S 13.648124 19.830490 4.849844 -0.000351 -0.000613 -0.000168 df Au 18.058250 24.255489 13.271598 0.000588 0.000096 0.000071 df Au 21.896130 26.598675 16.085876 -0.000913 0.000225 0.000112 df Au 13.688235 25.264601 10.445177 0.000875 0.000665 -0.000024 df Au 14.664538 15.456944 13.197729 -0.000173 -0.000166 -0.000041 df Au 10.696544 17.613214 15.982388 0.000043 -0.000802 0.000059 df Au 16.069265 11.190245 10.385161 -0.000403 0.000621 0.000255 df Au 23.375427 22.515899 13.284549 -0.000165 0.000084 -0.000323 df Au 27.308956 20.273810 15.895133 -0.000409 0.000944 0.000122 df Au 22.025860 26.866275 10.725913 0.001095 -0.000386 0.000095 df Au 27.094148 20.237990 10.503256 0.000729 -0.001371 -0.000076 df Au 13.542175 20.916261 13.218551 -0.000348 -0.000099 -0.000104 df S 7.517871 15.815092 18.715108 -0.000372 0.000107 -0.000092 df S 30.517179 19.676829 7.535675 0.000023 0.000185 -0.000132 df Au 24.012916 16.947572 13.293571 0.000159 -0.000187 0.000115 df Au 21.834298 19.750317 17.716751 0.000136 0.000112 -0.000131 df S 23.596313 21.534877 21.585876 0.000208 0.000047 -0.000153 df Au 20.389510 21.648438 8.827490 0.000067 0.000061 0.000297 df S 22.453402 23.088714 4.971932 0.000141 -0.000351 -0.000435 df Au 24.038452 12.436136 16.096084 0.000902 0.000160 0.000292 df S 21.057274 30.797105 8.626021 0.000206 -0.000028 -0.000502 df S 21.856307 30.067074 19.034112 -0.000086 -0.000026 -0.000095 df Au 19.832318 13.232449 13.227777 0.000013 -0.000359 -0.000324 df S 27.037055 10.668801 19.040153 -0.000189 -0.000441 0.000135 df Au 24.305176 12.259813 10.710288 -0.001076 -0.000369 0.000063 df S 28.164633 11.181246 8.525402 0.000348 0.000223 0.000167 df S 30.948375 18.564401 18.034699 -0.000353 -0.000032 -0.000535 df Au 15.881625 10.898691 15.752563 0.000653 -0.000019 -0.000062 df S 12.567319 8.569707 17.854809 -0.000082 -0.000219 0.000447 df S 13.737821 8.546324 7.503331 0.000271 -0.000014 0.000185 df S 12.540072 28.576687 7.549384 0.000520 -0.000308 0.000225 df Au 18.138515 15.853266 17.669205 -0.000010 -0.000257 -0.000190 df S 18.687975 13.429814 21.536890 -0.000023 -0.000210 0.000052 df Au 20.585240 16.291406 8.793047 0.000060 0.000171 0.000075 df S 20.816853 13.779538 4.940768 0.000374 -0.000111 0.000210 df Au 13.461733 25.448393 15.817092 -0.001181 -0.000901 0.000399 df Au 10.468697 17.592223 10.601653 -0.000577 0.000879 -0.000110 df S 7.533837 14.801973 8.513360 -0.000116 -0.000052 0.000146 df S 13.074082 29.437921 17.996048 -0.000119 0.000178 -0.000281 df Au 9.991250 12.170637 18.139131 0.000298 -0.000055 0.000161 df Au 10.612180 11.625669 8.188616 -0.000112 0.000307 0.000287 df Au 17.479310 29.804026 18.354568 -0.000128 -0.000396 0.000135 df Au 16.759794 29.756688 8.236636 -0.000182 0.000120 -0.000120 df Au 29.048739 14.565497 18.355580 -0.000045 -0.000209 -0.000239 df Au 29.412650 15.419554 8.155407 -0.000115 -0.000299 -0.000001 df Au 20.735975 9.907033 7.129989 0.000334 0.000214 0.000011 df S 20.796696 5.802310 8.864973 -0.000050 -0.000322 -0.000158 df Au 20.940927 6.297081 13.264323 0.000089 0.000216 0.000194 df Au 20.005195 9.774379 19.377579 -0.000199 0.000150 -0.000084 df S 21.219743 5.847422 17.658513 0.000037 -0.000690 -0.000041 df Au 25.854384 24.955642 7.140824 -0.000050 -0.000041 -0.000076 df S 29.370561 27.080819 8.869626 0.000224 0.000418 -0.000124 df Au 28.824452 26.936068 13.265298 0.000173 -0.000009 0.000161 df Au 26.169657 24.441884 19.411265 -0.000057 0.000059 -0.000097 df S 28.970159 27.429860 17.661931 -0.000234 -0.000233 0.000096 df Au 10.307148 21.834260 6.993467 -0.000189 0.000062 -0.000301 df S 6.722418 23.848306 8.703001 0.000567 0.000302 -0.000107 df Au 6.981555 23.395048 13.099737 -0.000169 -0.000218 -0.000096 df Au 10.372829 22.374899 19.288461 0.000332 0.000169 0.000194 df S 6.403668 23.334603 17.493856 -0.000216 0.000449 0.000092 df Au 18.911303 18.878733 13.239494 -0.000040 0.000011 -0.000058 df C 7.160447 15.772841 5.196891 0.000010 -0.000180 0.000471 df C 12.955027 5.820553 9.512605 0.000283 0.000427 -0.000641 df C 4.793997 15.591733 16.566933 -0.000006 0.000108 0.000361 df C 13.469776 8.055537 21.168777 -0.000187 0.000129 -0.001018 df C 5.863659 26.686907 18.213648 -0.000011 0.000003 -0.000012 df C 4.018102 21.820635 7.897464 -0.000181 -0.000282 0.000046 df C 15.500519 22.434828 3.491010 0.000074 0.000280 -0.000200 df C 13.775058 18.497602 22.883291 0.000026 0.000142 -0.000074 df C 12.127605 28.871746 21.292898 -0.000177 0.000178 -0.000027 df C 23.079867 32.698854 17.115098 0.000345 0.000436 0.000099 df C 22.106658 30.649220 5.319018 -0.000070 -0.000078 0.000886 df C 10.520593 30.621898 9.507987 -0.000203 -0.000199 -0.000361 df C 23.773127 20.218867 3.543130 0.000037 0.000329 -0.000020 df C 28.860119 30.450694 8.195944 -0.000144 0.000294 0.000078 df C 32.166878 26.306027 18.428663 -0.000164 -0.000015 -0.000180 df C 21.020985 23.451517 22.911802 -0.000399 0.000351 0.000162 df C 30.975638 19.611368 21.355206 0.000345 0.000228 0.000531 df C 28.639821 8.301347 17.063500 -0.000268 0.000106 0.000171 df C 27.426940 10.326540 5.234467 -0.000016 -0.000020 0.000295 df C 33.312673 20.372256 9.479991 -0.000078 0.000083 -0.000249 df C 17.667059 14.023348 3.503997 -0.000648 -0.000002 -0.000272 df C 23.946774 4.530117 8.146855 -0.000068 0.000110 0.000192 df C 18.621026 3.658682 18.365999 -0.000149 -0.000012 0.000009 df C 21.571463 14.695860 22.988545 -0.000291 -0.000129 -0.000215 df H 6.112390 14.273640 4.219819 -0.000018 0.000032 -0.000056 df H 8.991985 16.076765 4.286360 -0.000113 -0.000004 0.000045 df H 6.075017 17.534956 5.159221 0.000328 -0.000157 0.000099 df H 12.412148 6.407588 11.424463 -0.000034 0.000114 0.000608 df H 14.651701 4.629897 9.602081 0.000256 -0.000128 0.000077 df H 11.404666 4.780660 8.607841 -0.000198 -0.000156 -0.000280 df H 3.457525 14.216713 17.356270 -0.000089 -0.000052 0.000008 df H 5.366476 15.026756 14.658362 0.000095 0.000047 -0.000203 df H 3.930960 17.476211 16.513411 0.000270 0.000158 0.000136 df H 15.024512 6.688422 21.210029 0.000028 0.000075 0.000073 df H 11.820261 7.282159 22.158730 0.000131 -0.000096 -0.000057 df H 14.083402 9.816562 22.066702 0.000093 0.000293 0.000119 df H 5.696385 26.871661 20.271432 0.000049 0.000046 -0.000391 df H 4.083084 27.256844 17.317322 0.000221 0.000159 0.000154 df H 7.417866 27.856486 17.505930 -0.000131 -0.000366 -0.000018 df H 4.274161 19.902793 8.634576 -0.000132 -0.000186 0.000036 df H 3.839632 21.791180 5.831552 0.000002 0.000096 0.000047 df H 2.321366 22.673229 8.732160 -0.000170 -0.000137 0.000026 df H 14.385500 23.307878 1.977731 0.000343 0.000141 0.000063 df H 17.245550 21.625710 2.717034 0.000011 0.000165 0.000024 df H 15.980381 23.844962 4.925696 -0.000116 -0.000157 -0.000039 df H 15.599745 17.918074 23.675210 -0.000321 0.000105 -0.000113 df H 13.184386 17.127154 21.450760 -0.000016 0.000357 0.000213 df H 12.350907 18.615969 24.385182 0.000119 -0.000190 -0.000103 df H 13.277825 27.392479 22.169875 -0.000129 -0.000250 -0.000123 df H 10.141430 28.288323 21.304661 0.000518 -0.000091 0.000062 df H 12.349175 30.658729 22.321856 -0.000059 0.000005 -0.000161 df H 22.233120 32.735501 15.227763 0.000288 0.000558 0.000133 df H 25.128493 32.421689 16.965319 -0.000306 -0.000285 0.000001 df H 22.669735 34.463935 18.120720 0.000016 -0.000446 -0.000045 df H 21.253234 32.259058 4.328231 -0.000230 -0.000086 0.000284 df H 21.526463 28.875188 4.424161 -0.000411 -0.000252 -0.000048 df H 24.172558 30.807986 5.275567 0.000247 0.000257 -0.000086 df H 8.650590 29.726442 9.575305 -0.000355 -0.000243 0.000044 df H 10.395431 32.471831 8.577293 0.000037 0.000146 -0.000260 df H 11.271593 30.832302 11.426352 -0.000020 0.000177 0.000393 df H 24.979972 20.792860 1.957633 0.000009 -0.000053 -0.000157 df H 22.190456 19.068571 2.858632 0.000115 -0.000027 0.000175 df H 24.864753 19.120057 4.915823 -0.000013 0.000123 0.000024 df H 28.940532 30.713818 6.141496 -0.000148 0.000158 0.000358 df H 30.398362 31.509422 9.096232 -0.000072 -0.000124 0.000024 df H 27.037754 31.091559 8.938808 0.000145 -0.000015 -0.000197 df H 33.526712 27.578341 17.514406 0.000345 -0.000102 -0.000168 df H 32.460513 24.370057 17.755308 0.000207 -0.000057 -0.000062 df H 32.398790 26.406455 20.487112 0.000112 0.000122 -0.000042 df H 19.622807 22.153162 23.719424 0.000153 0.000337 -0.000157 df H 20.114295 24.611555 21.458727 0.000186 -0.000051 0.000237 df H 21.816037 24.658801 24.396826 -0.000397 -0.000112 -0.000067 df H 31.490955 21.617110 21.400554 -0.000127 -0.000094 0.000205 df H 32.411681 18.484864 22.340385 0.000141 -0.000188 -0.000277 df H 29.125517 19.351739 22.245123 -0.000247 -0.000031 0.000087 df H 28.954101 9.000193 15.140475 -0.000039 -0.000088 -0.000116 df H 27.402460 6.638835 17.016901 -0.000111 0.000471 0.000300 df H 30.447069 7.825876 17.961292 -0.000111 0.000186 0.000007 df H 26.467590 8.489877 5.240466 -0.000302 -0.000204 -0.000155 df H 29.223058 10.181013 4.206420 -0.000038 -0.000063 -0.000200 df H 26.206365 11.736649 4.335898 -0.000270 0.000165 -0.000422 df H 33.533809 22.435033 9.478216 -0.000007 0.000072 -0.000376 df H 34.962913 19.484547 8.590635 0.000091 0.000211 -0.000104 df H 33.085285 19.690294 11.421604 0.000026 0.000237 0.000345 df H 17.524053 12.564901 2.039342 0.000147 0.000132 0.000318 df H 17.502140 15.906886 2.655164 -0.000040 -0.000405 0.000088 df H 16.168592 13.773880 4.907828 0.000091 -0.000023 -0.000330 df H 24.089480 4.326585 6.087740 -0.000002 0.000048 -0.000057 df H 24.096449 2.665967 9.044399 0.000052 -0.000088 0.000062 df H 25.438365 5.777536 8.857992 0.000095 0.000102 -0.000009 df H 18.493139 3.466350 20.425889 -0.000008 -0.000085 -0.000304 df H 19.101952 1.824816 17.526577 0.000021 0.000201 0.000202 df H 16.830662 4.343087 17.583717 0.000235 0.000107 0.000006 df H 23.089231 14.931959 21.601235 0.000279 -0.000017 0.000212 df H 22.168588 13.385594 24.479948 0.000011 0.000036 0.000087 df H 21.103098 16.540514 23.810915 0.000068 -0.000227 0.000065 df binding energy -20.8421025Ha -567.14271eV -13078.878kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.2140159Ha Electrostatic = 3.1287076Ha Exchange-correlation = 7.3377724Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4004889Ha ===================== Total DFT-D energy = -18979.0245126Ha Total Energy Binding E Time Iter Ef -18979.024513Ha -20.8421025Ha 323.1m 15 Df binding energy extrapolated to T=0K -20.8421025 Ha -567.14271 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 346 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.801519 11.112027 9.363251 2 S 7.492577 11.462626 11.387402 3 Au 8.385648 9.942620 4.636924 4 S 7.222276 10.493843 2.566427 5 Au 9.556014 12.835452 7.023027 6 Au 11.586933 14.075413 8.512279 7 Au 7.243502 13.369451 5.527350 8 Au 7.760139 8.179462 6.983937 9 Au 5.660367 9.320511 8.457515 10 Au 8.503489 5.921623 5.495591 11 Au 12.369743 11.914901 7.029881 12 Au 14.451277 10.728438 8.411342 13 Au 11.655583 14.217020 5.675909 14 Au 14.337606 10.709483 5.558084 15 Au 7.166210 11.068409 6.994956 16 S 3.978286 8.368986 9.903608 17 S 16.148996 10.412529 3.987708 18 Au 12.707088 8.968269 7.034655 19 Au 11.554213 10.451417 9.375301 20 S 12.486631 11.395766 11.422754 21 Au 10.789664 11.455860 4.671306 22 S 11.881829 12.218021 2.631033 23 Au 12.720601 6.580920 8.517681 24 S 11.143029 16.297126 4.564694 25 S 11.565860 15.910810 10.072418 26 Au 10.494811 7.002310 6.999838 27 S 14.307393 5.645686 10.075615 28 Au 12.861745 6.487614 5.667641 29 S 14.904082 5.916860 4.511449 30 S 16.377175 9.823858 9.543552 31 Au 8.404194 5.767339 8.335898 32 S 6.650339 4.534893 9.448358 33 S 7.269742 4.522520 3.970592 34 S 6.635921 15.122132 3.994962 35 Au 9.598489 8.389187 9.350140 36 S 9.889251 7.106752 11.396831 37 Au 10.893240 8.621041 4.653080 38 S 11.015804 7.291817 2.614542 39 Au 7.123642 13.466710 8.370045 40 Au 5.539796 9.309403 5.610153 41 S 3.986735 7.832867 4.505076 42 S 6.918506 15.577877 9.523099 43 Au 5.287142 6.440424 9.598815 44 Au 5.615724 6.152039 4.333229 45 Au 9.249653 15.771611 9.712819 46 Au 8.868901 15.746561 4.358640 47 Au 15.371930 7.707729 9.713355 48 Au 15.564504 8.159677 4.315655 49 Au 10.973006 5.242576 3.773028 50 S 11.005138 3.070450 4.691142 51 Au 11.081461 3.332272 7.019178 52 Au 10.586294 5.172378 10.254173 53 S 11.229005 3.094322 9.344483 54 Au 13.681551 13.205957 3.778761 55 S 15.542232 14.330552 4.693604 56 Au 15.253243 14.253953 7.019694 57 Au 13.848386 12.934088 10.271999 58 S 15.330348 14.515257 9.346292 59 Au 5.454308 11.554193 3.700783 60 S 3.557351 12.619980 4.605430 61 Au 3.694480 12.380126 6.932082 62 Au 5.489065 11.840287 10.207014 63 S 3.388675 12.348140 9.257350 64 Au 10.007430 9.990195 7.006039 65 C 3.789145 8.346628 2.750076 66 C 6.855505 3.080104 5.033854 67 C 2.536874 8.250790 8.766844 68 C 7.127899 4.262807 11.202034 69 C 3.102915 14.122103 9.638248 70 C 2.126288 11.546983 4.179158 71 C 8.202522 11.872000 1.847363 72 C 7.289447 9.788510 12.109316 73 C 6.417652 15.278270 11.267717 74 C 12.213340 17.303488 9.056920 75 C 11.698340 16.218869 2.814703 76 C 5.567258 16.204411 5.031410 77 C 12.580197 10.699363 1.874943 78 C 15.272117 16.113813 4.337107 79 C 17.021979 13.920550 9.752029 80 C 11.123826 12.410008 12.124404 81 C 16.391602 10.377889 11.300688 82 C 15.155541 4.392884 9.029616 83 C 14.513712 5.464570 2.769960 84 C 17.628308 10.780533 5.016595 85 C 9.349005 7.420836 1.854235 86 C 12.672087 2.397235 4.311130 87 C 9.853823 1.936091 9.718868 88 C 11.415127 7.776714 12.165014 89 H 3.234537 7.553285 2.233032 90 H 4.758353 8.507458 2.268244 91 H 3.214761 9.279099 2.730142 92 H 6.568226 3.390749 6.045565 93 H 7.753347 2.450036 5.081203 94 H 6.035089 2.529816 4.555073 95 H 1.829643 7.523161 9.184542 96 H 2.839817 7.951817 7.756871 97 H 2.080174 9.248012 8.738521 98 H 7.950629 3.539361 11.223864 99 H 6.255013 3.853552 11.725895 100 H 7.452616 5.194701 11.677196 101 H 3.014397 14.219871 10.727180 102 H 2.160675 14.423700 9.163932 103 H 3.925366 14.741017 9.263739 104 H 2.261788 10.532105 4.569221 105 H 2.031846 11.531396 3.085924 106 H 1.228414 11.998156 4.620860 107 H 7.612479 12.333998 1.046570 108 H 9.125952 11.443833 1.437793 109 H 8.456453 12.618210 2.606566 110 H 8.255030 9.481836 12.528382 111 H 6.976877 9.063300 11.351253 112 H 6.535819 9.851147 12.904082 113 H 7.026322 14.495476 11.731793 114 H 5.366614 14.969536 11.273941 115 H 6.534902 16.223901 11.812218 116 H 11.765260 17.322881 8.058185 117 H 13.297426 17.156819 8.977660 118 H 11.996307 18.237529 9.589072 119 H 11.246727 17.070758 2.290401 120 H 11.391314 15.280091 2.341165 121 H 12.791567 16.302884 2.791710 122 H 4.577695 15.730556 5.067033 123 H 5.501025 17.183353 4.538908 124 H 5.964670 16.315751 6.046565 125 H 13.218832 11.003108 1.035935 126 H 11.742684 10.090653 1.512723 127 H 13.157861 10.117899 2.601342 128 H 15.314670 16.253053 3.249940 129 H 16.086120 16.674068 4.813518 130 H 14.307763 16.452945 4.730214 131 H 17.741572 14.593830 9.268224 132 H 17.177364 12.896079 9.395705 133 H 17.144701 13.973694 10.841313 134 H 10.383942 11.722948 12.551779 135 H 10.644026 13.023874 11.355469 136 H 11.544550 13.048876 12.910244 137 H 16.664296 11.439282 11.324685 138 H 17.151523 9.781769 11.822023 139 H 15.412560 10.240499 11.771612 140 H 15.321851 4.762697 8.011994 141 H 14.500757 3.513120 9.004956 142 H 16.111895 4.141275 9.504706 143 H 14.006046 4.492649 2.773135 144 H 15.464176 5.387560 2.225941 145 H 13.867811 6.210767 2.294459 146 H 17.745328 11.872108 5.015656 147 H 18.501577 10.310778 4.545968 148 H 17.507979 10.419655 6.044053 149 H 9.273330 6.649059 1.079173 150 H 9.261734 8.417561 1.405053 151 H 8.556050 7.288823 2.597111 152 H 12.747604 2.289530 3.221493 153 H 12.751292 1.410769 4.786090 154 H 13.461403 3.057341 4.687447 155 H 9.786148 1.834313 10.808915 156 H 10.108318 0.965651 9.274665 157 H 8.906403 2.298263 9.304902 158 H 12.218295 7.901652 11.430881 159 H 11.731112 7.083352 12.954231 160 H 11.167278 8.752863 12.600193 ---------------------------------------------------------------------- Energy is -20.842102524 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.910 4.544 Dihedral: 7 39 9 40 -5.140 -5.496 Dihedral: 40 9 31 10 5.538 5.258 Dihedral: 10 31 23 28 -5.048 -5.341 Dihedral: 28 23 12 14 5.296 4.829 Dihedral: 14 12 6 13 -4.891 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 346 -18979.0245126 -0.0000483 0.001018 0.023097 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623874Ha -20.4414642Ha 1.47E-02 323.2m 1 Ef -18978.616999Ha -20.4345891Ha 1.15E-02 323.2m 2 Ef -18978.624770Ha -20.4423603Ha 2.52E-03 323.3m 3 Ef -18978.624071Ha -20.4416607Ha 1.24E-03 323.3m 4 Ef -18978.623960Ha -20.4415498Ha 8.41E-04 323.4m 5 Ef -18978.623921Ha -20.4415110Ha 5.76E-04 323.4m 6 Ef -18978.623918Ha -20.4415081Ha 9.14E-05 323.5m 7 Ef -18978.623939Ha -20.4415287Ha 3.91E-05 323.5m 8 Ef -18978.623943Ha -20.4415334Ha 1.88E-05 323.6m 9 Ef -18978.623945Ha -20.4415349Ha 1.07E-05 323.6m 10 Ef -18978.623946Ha -20.4415357Ha 6.46E-06 323.7m 11 Ef -18978.623947Ha -20.4415366Ha 2.55E-06 323.7m 12 Ef -18978.623947Ha -20.4415371Ha 1.10E-06 323.8m 13 Ef -18978.623947Ha -20.4415372Ha 6.54E-07 323.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17009Ha -4.629eV Energy of Lowest Unoccupied Molecular Orbital: -0.11705Ha -3.185eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.629916 20.999972 17.690795 0.000248 -0.000019 0.000410 df S 14.157255 21.654649 21.517980 0.000012 0.000040 -0.000039 df Au 15.845190 18.787605 8.760732 0.000049 -0.000041 -0.000415 df S 13.650468 19.836025 4.849506 -0.000289 -0.000556 -0.000118 df Au 18.057482 24.253614 13.272541 0.000553 -0.000034 0.000127 df Au 21.896062 26.598486 16.085976 -0.000907 0.000167 0.000125 df Au 13.688787 25.268676 10.445889 0.000905 0.000667 -0.000021 df Au 14.665135 15.459080 13.197965 -0.000113 -0.000160 -0.000047 df Au 10.695219 17.614149 15.980728 0.000049 -0.000820 0.000132 df Au 16.067696 11.190953 10.388399 -0.000414 0.000711 0.000370 df Au 23.373563 22.515268 13.285845 -0.000087 -0.000022 -0.000283 df Au 27.308020 20.275546 15.896119 -0.000426 0.000985 0.000017 df Au 22.025222 26.867025 10.726449 0.001099 -0.000243 0.000109 df Au 27.092866 20.239209 10.507466 0.000429 -0.001308 0.000241 df Au 13.540331 20.918423 13.215929 -0.000297 0.000005 -0.000089 df S 7.511631 15.813362 18.706415 -0.000442 0.000111 -0.000157 df S 30.526034 19.681237 7.544330 0.000362 0.000161 -0.000350 df Au 24.011824 16.948171 13.295593 0.000145 -0.000117 0.000114 df Au 21.831382 19.753799 17.718588 0.000110 0.000179 -0.000057 df S 23.592128 21.539752 21.586334 0.000077 0.000145 -0.000120 df Au 20.388838 21.649100 8.826730 -0.000017 0.000077 0.000353 df S 22.458581 23.084964 4.971372 0.000075 -0.000305 -0.000485 df Au 24.038001 12.434798 16.095860 0.000794 0.000195 0.000203 df S 21.054873 30.794643 8.623339 0.000053 0.000030 -0.000159 df S 21.861320 30.075798 19.025104 -0.000033 0.000243 -0.000207 df Au 19.832182 13.233946 13.231428 0.000135 -0.000282 -0.000181 df S 27.042831 10.662827 19.031713 -0.000142 -0.000335 0.000131 df Au 24.304397 12.258327 10.712418 -0.001013 -0.000444 0.000178 df S 28.162076 11.186315 8.521565 0.000311 0.000152 0.000151 df S 30.945824 18.564314 18.037600 -0.000241 0.000099 -0.000367 df Au 15.878892 10.898805 15.753550 0.000629 -0.000097 -0.000090 df S 12.567077 8.569116 17.858351 0.000015 -0.000293 0.000352 df S 13.737334 8.536894 7.510874 0.000259 -0.000209 -0.000007 df S 12.533697 28.585510 7.557154 0.000592 -0.000113 0.000332 df Au 18.137704 15.855267 17.668848 -0.000027 -0.000239 -0.000250 df S 18.693923 13.432119 21.536452 0.000010 -0.000244 0.000028 df Au 20.585250 16.291214 8.793929 0.000079 0.000235 0.000139 df S 20.810036 13.778989 4.940161 0.000344 -0.000191 0.000158 df Au 13.460463 25.448962 15.817404 -0.001189 -0.000817 0.000367 df Au 10.468971 17.592127 10.598273 -0.000638 0.000855 -0.000184 df S 7.538535 14.800528 8.506693 -0.000104 -0.000092 -0.000090 df S 13.077750 29.434382 18.001460 0.000001 0.000147 -0.000429 df Au 9.985993 12.168631 18.137144 0.000181 0.000000 0.000178 df Au 10.614963 11.622330 8.192751 -0.000188 0.000404 0.000427 df Au 17.483280 29.805691 18.353193 -0.000104 -0.000419 0.000124 df Au 16.756121 29.758461 8.236814 -0.000216 0.000033 -0.000200 df Au 29.048318 14.562923 18.353626 -0.000182 -0.000292 -0.000166 df Au 29.413895 15.424955 8.157661 -0.000077 -0.000194 0.000030 df Au 20.734158 9.907050 7.129138 0.000291 0.000171 -0.000017 df S 20.799540 5.803539 8.864188 0.000110 -0.000230 -0.000105 df Au 20.939800 6.297422 13.262978 0.000083 0.000213 0.000109 df Au 20.004913 9.776710 19.376137 -0.000233 0.000215 -0.000053 df S 21.216366 5.848987 17.657488 0.000148 -0.000505 -0.000063 df Au 25.858261 24.953105 7.142047 0.000159 -0.000011 0.000002 df S 29.370269 27.082818 8.869048 0.000042 0.000525 -0.000292 df Au 28.824489 26.937427 13.265575 0.000143 -0.000012 0.000299 df Au 26.169234 24.444237 19.411678 0.000014 0.000069 -0.000090 df S 28.971497 27.430136 17.661311 -0.000253 -0.000259 -0.000053 df Au 10.306662 21.836761 6.991896 -0.000194 0.000102 -0.000390 df S 6.720604 23.845482 8.705407 0.000464 0.000161 0.000071 df Au 6.980251 23.395833 13.101099 -0.000190 -0.000172 -0.000168 df Au 10.371362 22.372401 19.289438 0.000379 0.000124 0.000261 df S 6.402728 23.337351 17.494969 -0.000262 0.000484 0.000029 df Au 18.911265 18.879308 13.237456 -0.000006 0.000030 -0.000140 df C 7.170670 15.770845 5.190685 0.000117 -0.000536 0.000614 df C 12.952771 5.816961 9.527642 0.000205 0.000283 -0.000362 df C 4.793727 15.589029 16.551742 0.000049 0.000095 0.000166 df C 13.471696 8.060763 21.173253 -0.000196 0.000203 -0.000725 df C 5.868912 26.690508 18.214086 -0.000049 -0.000075 -0.000041 df C 4.018098 21.816673 7.899748 -0.000124 -0.000161 0.000048 df C 15.502626 22.442471 3.495407 0.000203 0.000146 -0.000128 df C 13.772938 18.488984 22.877555 0.000018 0.000390 -0.000216 df C 12.131747 28.866096 21.299289 -0.000366 0.000056 0.000097 df C 23.079161 32.701901 17.097595 0.000209 0.000083 0.000047 df C 22.104611 30.639727 5.314404 -0.000081 -0.000235 0.000389 df C 10.518736 30.625387 9.525131 -0.000164 -0.000275 -0.000195 df C 23.778323 20.213399 3.544993 0.000102 0.000327 0.000168 df C 28.856211 30.451205 8.194925 -0.000050 0.000306 0.000072 df C 32.166936 26.301782 18.428647 0.000038 0.000023 -0.000178 df C 21.016767 23.458574 22.907290 -0.000410 0.000205 0.000201 df C 30.967609 19.609311 21.357014 0.000215 0.000020 0.000174 df C 28.644286 8.299824 17.047544 -0.000132 0.000101 0.000084 df C 27.424493 10.333112 5.229841 -0.000033 0.000244 0.000082 df C 33.315834 20.370060 9.498078 -0.000438 0.000086 -0.000191 df C 17.657708 14.020887 3.508731 -0.000550 0.000093 -0.000181 df C 23.950761 4.534023 8.148652 -0.000104 0.000094 0.000284 df C 18.614262 3.662886 18.366252 -0.000113 -0.000158 -0.000009 df C 21.580831 14.695056 22.984037 -0.000422 -0.000287 -0.000350 df H 6.118594 14.273883 4.214610 -0.000064 0.000020 0.000034 df H 9.003315 16.071751 4.280375 0.000007 0.000082 -0.000018 df H 6.089097 17.536515 5.152030 0.000181 0.000124 0.000094 df H 12.410083 6.408216 11.437584 0.000041 0.000055 0.000459 df H 14.648995 4.626778 9.619092 0.000130 0.000020 0.000027 df H 11.403072 4.776830 8.622996 -0.000078 -0.000036 -0.000326 df H 3.455166 14.214440 17.337325 -0.000041 0.000079 -0.000052 df H 5.371482 15.024620 14.645799 0.000016 0.000166 0.000132 df H 3.929612 17.472290 16.495541 0.000309 -0.000070 0.000133 df H 15.024991 6.692307 21.214469 -0.000009 0.000121 0.000028 df H 11.823000 7.291801 22.166899 0.000271 -0.000013 -0.000106 df H 14.088174 9.822428 22.066143 0.000012 0.000061 0.000004 df H 5.699520 26.876423 20.271562 0.000042 0.000087 -0.000415 df H 4.090799 27.264582 17.315890 0.000283 0.000164 0.000183 df H 7.426434 27.856946 17.508445 -0.000122 -0.000374 0.000007 df H 4.275089 19.899108 8.637630 -0.000111 -0.000203 0.000060 df H 3.839787 21.786067 5.833789 -0.000014 0.000085 0.000032 df H 2.320675 22.668649 8.733648 -0.000162 -0.000133 0.000017 df H 14.385943 23.315813 1.983164 0.000264 0.000075 -0.000028 df H 17.247956 21.636898 2.718823 -0.000043 0.000241 -0.000016 df H 15.980974 23.850621 4.932911 -0.000104 -0.000134 0.000067 df H 15.597699 17.909656 23.672480 0.000029 0.000029 0.000071 df H 13.183881 17.118388 21.442574 -0.000143 0.000046 -0.000101 df H 12.346484 18.606917 24.378575 -0.000081 -0.000097 0.000127 df H 13.284458 27.388221 22.175144 -0.000062 -0.000131 -0.000099 df H 10.145254 28.282918 21.312223 0.000384 -0.000101 0.000069 df H 12.355960 30.652771 22.328211 0.000037 -0.000023 -0.000148 df H 22.230124 32.734442 15.211367 0.000314 0.000558 0.000155 df H 25.128495 32.429405 16.945526 -0.000232 -0.000169 -0.000008 df H 22.668816 34.468579 18.100911 0.000032 -0.000424 0.000071 df H 21.256441 32.251939 4.324467 -0.000095 -0.000200 0.000441 df H 21.518558 28.866814 4.422096 -0.000424 -0.000164 0.000014 df H 24.170886 30.793951 5.271271 0.000275 0.000368 -0.000101 df H 8.647472 29.732823 9.591771 -0.000346 -0.000143 0.000070 df H 10.394082 32.478354 8.600390 0.000010 0.000122 -0.000317 df H 11.271998 30.827435 11.442860 -0.000077 0.000064 0.000211 df H 24.985849 20.785180 1.958418 0.000083 -0.000073 -0.000353 df H 22.193861 19.065670 2.858936 -0.000054 0.000004 0.000047 df H 24.869116 19.114142 4.918626 0.000123 0.000069 0.000116 df H 28.937591 30.714503 6.140537 -0.000197 0.000127 0.000340 df H 30.390720 31.512404 9.098151 -0.000168 -0.000153 0.000080 df H 27.032211 31.088126 8.936118 0.000257 -0.000123 -0.000219 df H 33.528933 27.572708 17.516075 0.000299 -0.000105 -0.000155 df H 32.455459 24.365917 17.753765 0.000081 0.000015 -0.000010 df H 32.397500 26.398707 20.487334 0.000088 0.000043 -0.000058 df H 19.616591 22.162786 23.715408 0.000135 0.000376 -0.000196 df H 20.112225 24.615773 21.450207 0.000156 -0.000091 0.000075 df H 21.812908 24.667114 24.391088 -0.000252 -0.000125 0.000019 df H 31.484075 21.615297 21.403933 0.000018 0.000052 0.000199 df H 32.402983 18.484184 22.345240 0.000187 -0.000139 -0.000207 df H 29.116523 19.348792 22.245553 -0.000347 -0.000103 0.000169 df H 28.956199 9.003179 15.126105 -0.000050 -0.000133 -0.000014 df H 27.406296 6.637415 16.998329 -0.000216 0.000388 0.000277 df H 30.452736 7.823006 17.942205 -0.000083 0.000214 -0.000010 df H 26.467149 8.494866 5.236148 -0.000354 -0.000369 -0.000128 df H 29.221320 10.188848 4.202804 0.000008 -0.000110 -0.000157 df H 26.202206 11.742036 4.332533 -0.000240 0.000077 -0.000351 df H 33.541064 22.433257 9.499397 0.000033 0.000373 -0.000442 df H 34.966296 19.480399 8.609330 0.000201 0.000043 -0.000254 df H 33.085480 19.683809 11.438521 0.000098 0.000096 0.000556 df H 17.514709 12.562088 2.043505 0.000197 0.000014 0.000131 df H 17.490341 15.904118 2.658919 -0.000015 -0.000332 -0.000018 df H 16.161620 13.769823 4.915871 -0.000065 -0.000071 -0.000099 df H 24.097426 4.333686 6.089258 0.000018 0.000014 -0.000137 df H 24.099398 2.668492 9.043274 0.000016 -0.000072 0.000032 df H 25.439546 5.781797 8.864877 0.000024 0.000135 0.000011 df H 18.485595 3.473382 20.426926 -0.000009 -0.000064 -0.000087 df H 19.092034 1.827630 17.527848 -0.000036 0.000176 0.000147 df H 16.825118 4.349450 17.581938 0.000132 0.000134 -0.000094 df H 23.097548 14.929933 21.593810 0.000538 -0.000004 -0.000069 df H 22.178465 13.383582 24.475644 0.000091 -0.000199 0.000356 df H 21.113142 16.540680 23.807276 -0.000120 0.000076 0.000199 df binding energy -20.8421533Ha -567.14409eV -13078.910kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.2397012Ha Electrostatic = 3.1548612Ha Exchange-correlation = 7.3373804Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4006161Ha ===================== Total DFT-D energy = -18979.0245634Ha Total Energy Binding E Time Iter Ef -18979.024563Ha -20.8421533Ha 324.0m 15 Df binding energy extrapolated to T=0K -20.8421533 Ha -567.14409 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 347 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.800172 11.112707 9.361566 2 S 7.491697 11.459147 11.386825 3 Au 8.384914 9.941972 4.635980 4 S 7.223516 10.496772 2.566248 5 Au 9.555608 12.834460 7.023526 6 Au 11.586897 14.075313 8.512332 7 Au 7.243794 13.371608 5.527727 8 Au 7.760455 8.180593 6.984062 9 Au 5.659666 9.321006 8.456637 10 Au 8.502658 5.921997 5.497304 11 Au 12.368757 11.914567 7.030566 12 Au 14.450782 10.729357 8.411864 13 Au 11.655246 14.217417 5.676192 14 Au 14.336927 10.710128 5.560312 15 Au 7.165235 11.069553 6.993568 16 S 3.974984 8.368071 9.899009 17 S 16.153682 10.414862 3.992288 18 Au 12.706510 8.968586 7.035725 19 Au 11.552670 10.453260 9.376273 20 S 12.484417 11.398346 11.422996 21 Au 10.789308 11.456210 4.670905 22 S 11.884569 12.216037 2.630737 23 Au 12.720362 6.580212 8.517562 24 S 11.141759 16.295823 4.563274 25 S 11.568512 15.915427 10.067652 26 Au 10.494739 7.003103 7.001770 27 S 14.310450 5.642525 10.071149 28 Au 12.861333 6.486827 5.668768 29 S 14.902729 5.919543 4.509418 30 S 16.375825 9.823812 9.545087 31 Au 8.402748 5.767399 8.336419 32 S 6.650211 4.534581 9.450233 33 S 7.269484 4.517530 3.974583 34 S 6.632547 15.126801 3.999074 35 Au 9.598059 8.390246 9.349952 36 S 9.892398 7.107971 11.396600 37 Au 10.893245 8.620939 4.653547 38 S 11.012197 7.291527 2.614221 39 Au 7.122970 13.467011 8.370210 40 Au 5.539941 9.309353 5.608365 41 S 3.989221 7.832102 4.501548 42 S 6.920447 15.576004 9.525962 43 Au 5.284360 6.439362 9.597763 44 Au 5.617196 6.150272 4.335417 45 Au 9.251753 15.772492 9.712092 46 Au 8.866957 15.747499 4.358734 47 Au 15.371708 7.706367 9.712320 48 Au 15.565163 8.162535 4.316848 49 Au 10.972044 5.242585 3.772578 50 S 11.006643 3.071101 4.690726 51 Au 11.080865 3.332452 7.018466 52 Au 10.586144 5.173612 10.253410 53 S 11.227218 3.095150 9.343940 54 Au 13.683602 13.204615 3.779409 55 S 15.542077 14.331610 4.693298 56 Au 15.253263 14.254673 7.019840 57 Au 13.848162 12.935333 10.272217 58 S 15.331056 14.515403 9.345963 59 Au 5.454051 11.555516 3.699952 60 S 3.556390 12.618485 4.606703 61 Au 3.693790 12.380542 6.932803 62 Au 5.488288 11.838965 10.207531 63 S 3.388178 12.349594 9.257939 64 Au 10.007410 9.990500 7.004960 65 C 3.794555 8.345572 2.746792 66 C 6.854311 3.078203 5.041811 67 C 2.536731 8.249359 8.758805 68 C 7.128915 4.265572 11.204403 69 C 3.105695 14.124008 9.638479 70 C 2.126286 11.544886 4.180367 71 C 8.203637 11.876044 1.849689 72 C 7.288325 9.783949 12.106281 73 C 6.419844 15.275280 11.271098 74 C 12.212966 17.305101 9.047657 75 C 11.697257 16.213845 2.812261 76 C 5.566275 16.206257 5.040482 77 C 12.582947 10.696470 1.875930 78 C 15.270049 16.114084 4.336568 79 C 17.022010 13.918304 9.752020 80 C 11.121594 12.413743 12.122016 81 C 16.387353 10.376801 11.301645 82 C 15.157903 4.392078 9.021172 83 C 14.512417 5.468047 2.767512 84 C 17.629980 10.779372 5.026167 85 C 9.344057 7.419534 1.856740 86 C 12.674197 2.399302 4.312081 87 C 9.850243 1.938316 9.719002 88 C 11.420084 7.776289 12.162629 89 H 3.237820 7.553413 2.230276 90 H 4.764349 8.504805 2.265077 91 H 3.222211 9.279924 2.726337 92 H 6.567133 3.391082 6.052509 93 H 7.751914 2.448385 5.090204 94 H 6.034246 2.527790 4.563093 95 H 1.828395 7.521958 9.174517 96 H 2.842466 7.950687 7.750223 97 H 2.079461 9.245938 8.729064 98 H 7.950883 3.541417 11.226214 99 H 6.256462 3.858655 11.730218 100 H 7.455141 5.197805 11.676900 101 H 3.016056 14.222390 10.727249 102 H 2.164757 14.427795 9.163174 103 H 3.929900 14.741261 9.265070 104 H 2.262280 10.530155 4.570837 105 H 2.031928 11.528690 3.087108 106 H 1.228048 11.995733 4.621647 107 H 7.612713 12.338197 1.049445 108 H 9.127225 11.449753 1.438739 109 H 8.456767 12.621205 2.610384 110 H 8.253947 9.477382 12.526937 111 H 6.976609 9.058661 11.346922 112 H 6.533478 9.846356 12.900586 113 H 7.029833 14.493222 11.734581 114 H 5.368637 14.966676 11.277943 115 H 6.538492 16.220748 11.815580 116 H 11.763675 17.322321 8.049509 117 H 13.297427 17.160902 8.967186 118 H 11.995821 18.239986 9.578589 119 H 11.248424 17.066991 2.288409 120 H 11.387131 15.275660 2.340072 121 H 12.790682 16.295457 2.789437 122 H 4.576045 15.733932 5.075747 123 H 5.500311 17.186805 4.551130 124 H 5.964884 16.313176 6.055301 125 H 13.221942 10.999044 1.036350 126 H 11.744485 10.089118 1.512884 127 H 13.160170 10.114768 2.602825 128 H 15.313114 16.253415 3.249432 129 H 16.082076 16.675646 4.814534 130 H 14.304830 16.451128 4.728790 131 H 17.742747 14.590849 9.269108 132 H 17.174689 12.893888 9.394888 133 H 17.144019 13.969594 10.841430 134 H 10.380653 11.728041 12.549654 135 H 10.642931 13.026106 11.350961 136 H 11.542894 13.053275 12.907208 137 H 16.660655 11.438322 11.326474 138 H 17.146920 9.781409 11.824592 139 H 15.407801 10.238940 11.771840 140 H 15.322961 4.764277 8.004390 141 H 14.502788 3.512369 8.995129 142 H 16.114894 4.139757 9.494606 143 H 14.005812 4.495290 2.770850 144 H 15.463256 5.391706 2.224028 145 H 13.865610 6.213618 2.292678 146 H 17.749167 11.871169 5.026865 147 H 18.503367 10.308583 4.555861 148 H 17.508082 10.416223 6.053005 149 H 9.268385 6.647571 1.081376 150 H 9.255490 8.416097 1.407039 151 H 8.552361 7.286676 2.601367 152 H 12.751809 2.293288 3.222296 153 H 12.752852 1.412105 4.785494 154 H 13.462028 3.059595 4.691091 155 H 9.782155 1.838035 10.809464 156 H 10.103069 0.967140 9.275338 157 H 8.903469 2.301630 9.303961 158 H 12.222696 7.900580 11.426952 159 H 11.736338 7.082287 12.951953 160 H 11.172593 8.752951 12.598268 ---------------------------------------------------------------------- Energy is -20.842153350 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.887 4.544 Dihedral: 7 39 9 40 -5.125 -5.496 Dihedral: 40 9 31 10 5.546 5.258 Dihedral: 10 31 23 28 -5.055 -5.341 Dihedral: 28 23 12 14 5.297 4.829 Dihedral: 14 12 6 13 -4.900 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 347 -18979.0245634 -0.0000508 0.000725 0.020728 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623815Ha -20.4414051Ha 1.47E-02 324.1m 1 Ef -18978.616953Ha -20.4345426Ha 1.15E-02 324.2m 2 Ef -18978.624715Ha -20.4423053Ha 2.52E-03 324.2m 3 Ef -18978.624014Ha -20.4416037Ha 1.24E-03 324.3m 4 Ef -18978.623903Ha -20.4414933Ha 8.39E-04 324.3m 5 Ef -18978.623865Ha -20.4414548Ha 5.74E-04 324.4m 6 Ef -18978.623863Ha -20.4414526Ha 9.15E-05 324.4m 7 Ef -18978.623884Ha -20.4414735Ha 3.90E-05 324.5m 8 Ef -18978.623888Ha -20.4414781Ha 1.87E-05 324.5m 9 Ef -18978.623890Ha -20.4414796Ha 1.07E-05 324.6m 10 Ef -18978.623891Ha -20.4414805Ha 6.43E-06 324.6m 11 Ef -18978.623891Ha -20.4414814Ha 2.53E-06 324.7m 12 Ef -18978.623892Ha -20.4414819Ha 1.07E-06 324.7m 13 Ef -18978.623892Ha -20.4414821Ha 6.39E-07 324.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17005Ha -4.627eV Energy of Lowest Unoccupied Molecular Orbital: -0.11705Ha -3.185eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.626360 21.000250 17.686841 0.000262 -0.000008 0.000276 df S 14.156039 21.648382 21.516603 0.000031 0.000025 0.000006 df Au 15.843948 18.787529 8.760358 -0.000056 -0.000080 -0.000442 df S 13.653933 19.841503 4.849430 -0.000124 -0.000314 -0.000159 df Au 18.055625 24.250882 13.273504 0.000395 -0.000156 0.000198 df Au 21.895438 26.598687 16.085233 -0.000883 0.000205 0.000169 df Au 13.689641 25.272410 10.446683 0.000959 0.000674 0.000045 df Au 14.665538 15.461433 13.198639 -0.000096 -0.000091 -0.000030 df Au 10.693815 17.613640 15.978967 -0.000027 -0.000911 0.000202 df Au 16.064621 11.191685 10.391069 -0.000529 0.000699 0.000353 df Au 23.371844 22.514789 13.286938 0.000037 -0.000116 -0.000220 df Au 27.306720 20.277826 15.896610 -0.000520 0.001058 -0.000109 df Au 22.022968 26.866948 10.726023 0.001073 -0.000108 0.000089 df Au 27.091120 20.240849 10.510007 0.000229 -0.001245 0.000443 df Au 13.537807 20.920303 13.213997 -0.000216 0.000074 -0.000059 df S 7.509446 15.811983 18.701059 -0.000259 0.000082 -0.000187 df S 30.531366 19.683501 7.550967 0.000500 0.000035 -0.000467 df Au 24.011170 16.948890 13.297567 0.000140 -0.000075 0.000126 df Au 21.826957 19.756921 17.719879 0.000027 0.000220 -0.000016 df S 23.587659 21.543534 21.586685 -0.000161 0.000314 0.000026 df Au 20.389277 21.649434 8.824803 -0.000045 0.000097 0.000299 df S 22.463979 23.082306 4.971088 0.000032 -0.000184 -0.000393 df Au 24.039861 12.434462 16.095533 0.000818 0.000192 0.000175 df S 21.051834 30.792879 8.622217 -0.000200 0.000042 0.000255 df S 21.866044 30.081104 19.017901 0.000002 0.000409 -0.000329 df Au 19.832378 13.234038 13.235007 0.000274 -0.000195 -0.000047 df S 27.047299 10.659332 19.025546 -0.000139 -0.000085 0.000067 df Au 24.304282 12.257402 10.714625 -0.000935 -0.000487 0.000309 df S 28.160326 11.189986 8.519169 0.000221 0.000108 0.000069 df S 30.944459 18.564334 18.039685 -0.000110 0.000214 -0.000039 df Au 15.875162 10.899408 15.755122 0.000569 -0.000170 -0.000069 df S 12.565040 8.568236 17.860312 0.000018 -0.000229 0.000114 df S 13.737707 8.530323 7.515796 0.000239 -0.000197 -0.000151 df S 12.528898 28.592130 7.561851 0.000589 0.000045 0.000401 df Au 18.136569 15.856528 17.668055 -0.000045 -0.000212 -0.000313 df S 18.699067 13.434811 21.535970 0.000054 -0.000223 -0.000006 df Au 20.585367 16.291286 8.795348 0.000115 0.000298 0.000170 df S 20.803006 13.779700 4.940589 0.000090 -0.000179 0.000043 df Au 13.460293 25.450107 15.817407 -0.001133 -0.000745 0.000279 df Au 10.469523 17.591474 10.595521 -0.000661 0.000826 -0.000208 df S 7.543245 14.798836 8.500531 -0.000047 -0.000139 -0.000313 df S 13.081993 29.431645 18.006693 0.000140 0.000053 -0.000359 df Au 9.981744 12.166500 18.136667 0.000056 0.000059 0.000183 df Au 10.618539 11.620141 8.193582 -0.000185 0.000444 0.000522 df Au 17.487162 29.805951 18.353234 -0.000104 -0.000433 0.000087 df Au 16.753879 29.758588 8.236543 -0.000113 -0.000020 -0.000242 df Au 29.048134 14.561790 18.353224 -0.000308 -0.000351 -0.000079 df Au 29.414901 15.428870 8.158660 -0.000000 -0.000009 0.000026 df Au 20.731783 9.907479 7.128296 0.000233 0.000050 -0.000037 df S 20.800480 5.805802 8.863416 0.000209 -0.000099 -0.000032 df Au 20.938374 6.299459 13.261189 0.000079 0.000197 -0.000021 df Au 20.005062 9.779541 19.375008 -0.000203 0.000184 -0.000044 df S 21.214190 5.852958 17.656157 0.000202 -0.000246 -0.000013 df Au 25.862642 24.950265 7.142941 0.000342 -0.000004 0.000044 df S 29.370175 27.083505 8.869816 -0.000110 0.000518 -0.000348 df Au 28.823323 26.939400 13.265959 0.000102 0.000009 0.000334 df Au 26.167625 24.446037 19.411487 0.000038 0.000038 -0.000082 df S 28.971587 27.431504 17.660778 -0.000149 -0.000213 -0.000224 df Au 10.307007 21.838230 6.990785 -0.000153 0.000098 -0.000460 df S 6.719039 23.842656 8.707001 0.000154 -0.000059 0.000191 df Au 6.980436 23.396978 13.102000 -0.000176 -0.000108 -0.000180 df Au 10.369679 22.369896 19.290042 0.000314 0.000095 0.000283 df S 6.402388 23.338627 17.495163 -0.000267 0.000409 -0.000032 df Au 18.911067 18.878968 13.235290 -0.000010 -0.000000 -0.000199 df C 7.177567 15.769927 5.185325 0.000135 -0.000616 0.000636 df C 12.950521 5.815025 9.539337 0.000077 -0.000016 0.000045 df C 4.796234 15.586204 16.540220 0.000044 0.000125 0.000013 df C 13.472528 8.063058 21.176767 -0.000106 0.000151 -0.000258 df C 5.871983 26.692371 18.215153 0.000072 -0.000042 -0.000172 df C 4.018135 21.814878 7.901291 -0.000001 -0.000129 0.000156 df C 15.504548 22.448658 3.498925 0.000130 0.000015 0.000056 df C 13.772002 18.481406 22.873323 -0.000017 0.000447 -0.000314 df C 12.134142 28.862699 21.303854 -0.000410 -0.000048 0.000032 df C 23.077218 32.702905 17.083026 0.000026 -0.000313 0.000061 df C 22.103238 30.632596 5.311173 0.000054 -0.000383 -0.000189 df C 10.519375 30.627813 9.538864 -0.000153 -0.000302 -0.000013 df C 23.781567 20.208180 3.545515 0.000175 0.000199 0.000317 df C 28.854752 30.450869 8.193796 -0.000085 0.000259 0.000113 df C 32.165483 26.299486 18.429299 0.000267 -0.000078 -0.000239 df C 21.013828 23.463676 22.904216 -0.000188 0.000159 -0.000007 df C 30.962598 19.608401 21.356877 0.000012 -0.000127 -0.000258 df C 28.647735 8.299743 17.034730 -0.000080 0.000029 0.000135 df C 27.424174 10.336584 5.227239 0.000050 0.000269 -0.000092 df C 33.317024 20.366594 9.512542 -0.000607 0.000188 -0.000104 df C 17.650395 14.019254 3.513464 -0.000315 -0.000014 0.000168 df C 23.952170 4.537346 8.149751 -0.000001 0.000138 0.000347 df C 18.610890 3.667543 18.366595 -0.000132 -0.000164 -0.000109 df C 21.588845 14.694449 22.980991 -0.000251 -0.000360 -0.000377 df H 6.121931 14.274257 4.210831 -0.000123 -0.000074 0.000111 df H 9.011245 16.067770 4.275489 0.000119 0.000103 -0.000000 df H 6.099364 17.538257 5.147739 0.000112 0.000269 0.000138 df H 12.408451 6.411167 11.446812 0.000151 -0.000004 0.000180 df H 14.646105 4.625429 9.632338 -0.000051 0.000213 -0.000034 df H 11.401268 4.775430 8.634911 0.000099 0.000122 -0.000320 df H 3.456016 14.211324 17.322088 -0.000044 0.000155 -0.000086 df H 5.379959 15.022630 14.636574 0.000004 0.000248 0.000323 df H 3.930711 17.468211 16.481453 0.000334 -0.000258 0.000122 df H 15.023988 6.693006 21.215714 -0.000069 0.000185 -0.000066 df H 11.824309 7.298558 22.173963 0.000337 0.000043 -0.000125 df H 14.092419 9.825625 22.064111 -0.000058 -0.000066 -0.000130 df H 5.700322 26.877454 20.272846 0.000041 0.000105 -0.000310 df H 4.095503 27.268990 17.315167 0.000275 0.000182 0.000156 df H 7.431167 27.857797 17.512268 -0.000201 -0.000394 0.000061 df H 4.273233 19.898149 8.640467 -0.000152 0.000000 0.000011 df H 3.840286 21.782648 5.835323 -0.000025 0.000078 0.000036 df H 2.321031 22.667997 8.733664 -0.000020 -0.000174 -0.000024 df H 14.385979 23.321546 1.987740 0.000208 -0.000009 -0.000038 df H 17.250690 21.646519 2.720005 0.000014 0.000262 -0.000077 df H 15.981565 23.855766 4.937719 -0.000128 -0.000195 0.000067 df H 15.597175 17.903968 23.670676 0.000292 0.000015 0.000160 df H 13.185138 17.109998 21.437181 -0.000208 -0.000132 -0.000269 df H 12.343294 18.600043 24.372875 -0.000225 0.000017 0.000241 df H 13.289006 27.386091 22.179275 0.000105 -0.000057 -0.000100 df H 10.146553 28.280575 21.316178 0.000068 -0.000108 0.000034 df H 12.360011 30.649406 22.333136 0.000122 0.000053 -0.000072 df H 22.226867 32.730156 15.196986 0.000275 0.000517 0.000035 df H 25.127809 32.436378 16.929961 -0.000069 -0.000077 -0.000012 df H 22.664933 34.471243 18.083927 0.000047 -0.000296 0.000249 df H 21.260118 32.246822 4.321208 0.000002 -0.000248 0.000538 df H 21.512979 28.860180 4.421933 -0.000387 -0.000063 0.000132 df H 24.169389 30.782092 5.270214 0.000125 0.000415 -0.000090 df H 8.647181 29.738151 9.604014 -0.000215 -0.000036 0.000065 df H 10.395336 32.484286 8.621118 -0.000052 0.000105 -0.000355 df H 11.274856 30.819772 11.456011 -0.000125 -0.000090 0.000001 df H 24.989630 20.777426 1.957684 0.000178 -0.000093 -0.000525 df H 22.194626 19.063412 2.859185 -0.000196 0.000023 -0.000041 df H 24.871476 19.108392 4.919575 0.000192 0.000076 0.000141 df H 28.937791 30.713430 6.139120 -0.000220 0.000108 0.000233 df H 30.386634 31.513680 9.099508 -0.000244 -0.000139 0.000167 df H 27.030299 31.087144 8.933387 0.000416 -0.000138 -0.000221 df H 33.528348 27.569914 17.518482 0.000143 -0.000163 -0.000113 df H 32.450812 24.364376 17.753364 -0.000026 0.000247 0.000108 df H 32.394231 26.393583 20.488136 0.000053 -0.000029 -0.000110 df H 19.612083 22.169531 23.714072 -0.000040 0.000224 -0.000146 df H 20.109796 24.618988 21.445319 0.000169 -0.000137 0.000043 df H 21.811859 24.673771 24.386134 -0.000109 -0.000099 0.000065 df H 31.480911 21.614284 21.404087 0.000154 0.000139 0.000156 df H 32.397027 18.484440 22.348732 0.000263 -0.000132 -0.000092 df H 29.110853 19.347628 22.244244 -0.000372 -0.000198 0.000185 df H 28.958002 9.009802 15.115204 -0.000068 -0.000031 -0.000082 df H 27.409588 6.636846 16.981207 -0.000320 0.000194 0.000233 df H 30.457152 7.821104 17.927076 0.000010 0.000202 0.000024 df H 26.468825 8.497281 5.234256 -0.000344 -0.000395 -0.000087 df H 29.221537 10.193847 4.201318 -0.000011 -0.000138 -0.000090 df H 26.200208 11.744715 4.331244 -0.000246 0.000080 -0.000267 df H 33.544928 22.429845 9.517711 0.000020 0.000514 -0.000458 df H 34.967640 19.474918 8.624768 0.000285 -0.000125 -0.000356 df H 33.082743 19.676303 11.451350 0.000123 0.000017 0.000630 df H 17.507601 12.559418 2.048438 0.000235 -0.000102 -0.000005 df H 17.481381 15.902166 2.661380 0.000004 -0.000121 -0.000152 df H 16.154809 13.767970 4.921505 -0.000136 -0.000099 -0.000036 df H 24.102507 4.340360 6.090459 0.000051 0.000011 -0.000081 df H 24.098469 2.670643 9.041464 -0.000022 0.000039 -0.000015 df H 25.439394 5.783357 8.870440 -0.000151 0.000005 -0.000063 df H 18.481079 3.481790 20.428172 -0.000051 -0.000005 0.000144 df H 19.087023 1.830843 17.529544 -0.000082 0.000074 0.000035 df H 16.822249 4.353791 17.580919 0.000139 0.000086 -0.000091 df H 23.104283 14.927650 21.588959 0.000551 -0.000037 -0.000137 df H 22.185519 13.381916 24.472477 0.000088 -0.000304 0.000429 df H 21.120761 16.540551 23.803763 -0.000294 0.000173 0.000202 df binding energy -20.8421980Ha -567.14531eV -13078.938kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.2640740Ha Electrostatic = 3.1785327Ha Exchange-correlation = 7.3381369Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4007159Ha ===================== Total DFT-D energy = -18979.0246080Ha Total Energy Binding E Time Iter Ef -18979.024608Ha -20.8421980Ha 325.0m 15 Df binding energy extrapolated to T=0K -20.8421980 Ha -567.14531 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 348 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.798291 11.112854 9.359473 2 S 7.491053 11.455830 11.386096 3 Au 8.384256 9.941932 4.635782 4 S 7.225350 10.499671 2.566208 5 Au 9.554625 12.833014 7.024036 6 Au 11.586567 14.075419 8.511939 7 Au 7.244246 13.373583 5.528146 8 Au 7.760668 8.181838 6.984419 9 Au 5.658923 9.320737 8.455705 10 Au 8.501032 5.922385 5.498717 11 Au 12.367847 11.914313 7.031145 12 Au 14.450094 10.730563 8.412124 13 Au 11.654053 14.217376 5.675967 14 Au 14.336003 10.710996 5.561656 15 Au 7.163899 11.070547 6.992546 16 S 3.973828 8.367341 9.896174 17 S 16.156503 10.416060 3.995800 18 Au 12.706164 8.968966 7.036770 19 Au 11.550328 10.454913 9.376956 20 S 12.482052 11.400347 11.423182 21 Au 10.789540 11.456387 4.669884 22 S 11.887426 12.214630 2.630586 23 Au 12.721346 6.580034 8.517389 24 S 11.140151 16.294890 4.562681 25 S 11.571012 15.918235 10.063840 26 Au 10.494842 7.003152 7.003664 27 S 14.312814 5.640675 10.067885 28 Au 12.861272 6.486338 5.669936 29 S 14.901803 5.921486 4.508150 30 S 16.375103 9.823823 9.546190 31 Au 8.400774 5.767718 8.337251 32 S 6.649133 4.534115 9.451270 33 S 7.269682 4.514053 3.977188 34 S 6.630007 15.130303 4.001559 35 Au 9.597459 8.390913 9.349532 36 S 9.895120 7.109396 11.396344 37 Au 10.893307 8.620977 4.654298 38 S 11.008477 7.291903 2.614447 39 Au 7.122880 13.467617 8.370211 40 Au 5.540233 9.309007 5.606908 41 S 3.991713 7.831207 4.498287 42 S 6.922692 15.574556 9.528732 43 Au 5.282111 6.438235 9.597511 44 Au 5.619089 6.149114 4.335857 45 Au 9.253808 15.772630 9.712113 46 Au 8.865771 15.747567 4.358591 47 Au 15.371611 7.705768 9.712108 48 Au 15.565695 8.164606 4.317377 49 Au 10.970787 5.242812 3.772132 50 S 11.007140 3.072298 4.690318 51 Au 11.080110 3.333530 7.017519 52 Au 10.586223 5.175110 10.252813 53 S 11.226066 3.097252 9.343236 54 Au 13.685921 13.203112 3.779882 55 S 15.542027 14.331974 4.693704 56 Au 15.252646 14.255717 7.020043 57 Au 13.847311 12.936286 10.272117 58 S 15.331104 14.516127 9.345681 59 Au 5.454233 11.556294 3.699364 60 S 3.555562 12.616990 4.607547 61 Au 3.693888 12.381148 6.933280 62 Au 5.487398 11.837639 10.207851 63 S 3.387998 12.350270 9.258042 64 Au 10.007306 9.990320 7.003814 65 C 3.798205 8.345086 2.743956 66 C 6.853121 3.077179 5.048000 67 C 2.538058 8.247864 8.752708 68 C 7.129355 4.266786 11.206263 69 C 3.107319 14.124994 9.639044 70 C 2.126306 11.543937 4.181183 71 C 8.204653 11.879318 1.851552 72 C 7.287830 9.779939 12.104041 73 C 6.421111 15.273483 11.273514 74 C 12.211938 17.305632 9.039948 75 C 11.696530 16.210072 2.810552 76 C 5.566614 16.207541 5.047749 77 C 12.584663 10.693709 1.876206 78 C 15.269277 16.113906 4.335970 79 C 17.021241 13.917089 9.752365 80 C 11.120039 12.416443 12.120389 81 C 16.384701 10.376319 11.301573 82 C 15.159729 4.392035 9.014391 83 C 14.512248 5.469885 2.766136 84 C 17.630610 10.777537 5.033820 85 C 9.340187 7.418670 1.859245 86 C 12.674942 2.401060 4.312662 87 C 9.848459 1.940780 9.719183 88 C 11.424325 7.775968 12.161017 89 H 3.239586 7.553612 2.228276 90 H 4.768545 8.502698 2.262491 91 H 3.227644 9.280846 2.724066 92 H 6.566269 3.392644 6.057392 93 H 7.750385 2.447672 5.097214 94 H 6.033291 2.527049 4.569398 95 H 1.828845 7.520309 9.166454 96 H 2.846952 7.949633 7.745342 97 H 2.080043 9.243779 8.721609 98 H 7.950352 3.541786 11.226872 99 H 6.257155 3.862231 11.733956 100 H 7.457387 5.199497 11.675825 101 H 3.016481 14.222936 10.727928 102 H 2.167247 14.430128 9.162792 103 H 3.932404 14.741711 9.267093 104 H 2.261298 10.529647 4.572338 105 H 2.032192 11.526881 3.087920 106 H 1.228237 11.995388 4.621656 107 H 7.612732 12.341231 1.051867 108 H 9.128672 11.454845 1.439365 109 H 8.457080 12.623928 2.612928 110 H 8.253670 9.474372 12.525982 111 H 6.977274 9.054221 11.344068 112 H 6.531790 9.842719 12.897570 113 H 7.032239 14.492095 11.736767 114 H 5.369324 14.965436 11.280035 115 H 6.540636 16.218967 11.818186 116 H 11.761951 17.320053 8.041899 117 H 13.297064 17.164592 8.958949 118 H 11.993766 18.241396 9.569602 119 H 11.250370 17.064283 2.286685 120 H 11.384178 15.272150 2.339986 121 H 12.789890 16.289181 2.788877 122 H 4.575891 15.736752 5.082226 123 H 5.500975 17.189944 4.562099 124 H 5.966397 16.309121 6.062260 125 H 13.223943 10.994941 1.035962 126 H 11.744890 10.087923 1.513016 127 H 13.161418 10.111726 2.603327 128 H 15.313220 16.252847 3.248682 129 H 16.079914 16.676321 4.815252 130 H 14.303818 16.450608 4.727345 131 H 17.742437 14.589370 9.270381 132 H 17.172230 12.893073 9.394676 133 H 17.142289 13.966883 10.841854 134 H 10.378268 11.731611 12.548946 135 H 10.641646 13.027808 11.348374 136 H 11.542339 13.056797 12.904587 137 H 16.658981 11.437786 11.326555 138 H 17.143768 9.781544 11.826439 139 H 15.404800 10.238324 11.771147 140 H 15.323915 4.767782 7.998622 141 H 14.504529 3.512068 8.986068 142 H 16.117231 4.138750 9.486600 143 H 14.006699 4.496567 2.769849 144 H 15.463371 5.394351 2.223242 145 H 13.864553 6.215035 2.291996 146 H 17.751211 11.869363 5.036556 147 H 18.504078 10.305683 4.564030 148 H 17.506633 10.412251 6.059793 149 H 9.264624 6.646158 1.083987 150 H 9.250748 8.415064 1.408342 151 H 8.548757 7.285696 2.604348 152 H 12.754497 2.296820 3.222932 153 H 12.752361 1.413243 4.784537 154 H 13.461948 3.060421 4.694035 155 H 9.779766 1.842484 10.810123 156 H 10.100417 0.968840 9.276235 157 H 8.901951 2.303927 9.303422 158 H 12.226260 7.899372 11.424385 159 H 11.740071 7.081405 12.950277 160 H 11.176625 8.752882 12.596409 ---------------------------------------------------------------------- Energy is -20.842197999 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.861 4.544 Dihedral: 7 39 9 40 -5.106 -5.496 Dihedral: 40 9 31 10 5.537 5.258 Dihedral: 10 31 23 28 -5.059 -5.341 Dihedral: 28 23 12 14 5.285 4.829 Dihedral: 14 12 6 13 -4.894 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 348 -18979.0246080 -0.0000446 0.000636 0.022452 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623777Ha -20.4413668Ha 1.47E-02 325.1m 1 Ef -18978.616890Ha -20.4344802Ha 1.15E-02 325.1m 2 Ef -18978.624649Ha -20.4422385Ha 2.52E-03 325.2m 3 Ef -18978.623954Ha -20.4415440Ha 1.23E-03 325.2m 4 Ef -18978.623844Ha -20.4414340Ha 8.39E-04 325.3m 5 Ef -18978.623806Ha -20.4413961Ha 5.77E-04 325.3m 6 Ef -18978.623804Ha -20.4413936Ha 9.15E-05 325.4m 7 Ef -18978.623825Ha -20.4414145Ha 3.88E-05 325.4m 8 Ef -18978.623829Ha -20.4414189Ha 1.85E-05 325.5m 9 Ef -18978.623830Ha -20.4414204Ha 1.06E-05 325.5m 10 Ef -18978.623831Ha -20.4414213Ha 6.24E-06 325.6m 11 Ef -18978.623832Ha -20.4414223Ha 2.49E-06 325.6m 12 Ef -18978.623833Ha -20.4414229Ha 1.04E-06 325.7m 13 Ef -18978.623833Ha -20.4414230Ha 6.22E-07 325.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17004Ha -4.627eV Energy of Lowest Unoccupied Molecular Orbital: -0.11709Ha -3.186eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.622762 21.000564 17.683455 0.000290 -0.000007 0.000117 df S 14.154342 21.642350 21.516152 0.000059 0.000115 0.000040 df Au 15.843554 18.788166 8.759503 -0.000130 -0.000106 -0.000438 df S 13.656738 19.847584 4.849094 0.000020 -0.000088 -0.000201 df Au 18.053176 24.248768 13.274251 0.000169 -0.000255 0.000262 df Au 21.895860 26.598239 16.084106 -0.000830 0.000174 0.000167 df Au 13.690089 25.274950 10.447703 0.001048 0.000585 0.000177 df Au 14.666511 15.463826 13.198992 -0.000105 0.000033 -0.000031 df Au 10.693817 17.613293 15.976871 0.000003 -0.000951 0.000205 df Au 16.061805 11.192295 10.393333 -0.000667 0.000665 0.000256 df Au 23.369868 22.514206 13.288552 0.000146 -0.000146 -0.000130 df Au 27.304542 20.279901 15.898423 -0.000624 0.001143 -0.000181 df Au 22.020776 26.866028 10.725250 0.001057 -0.000020 0.000094 df Au 27.088951 20.242904 10.512174 0.000082 -0.001189 0.000518 df Au 13.536604 20.921350 13.211970 -0.000124 0.000098 -0.000036 df S 7.506695 15.811110 18.694967 -0.000046 0.000068 -0.000101 df S 30.536193 19.686218 7.559594 0.000470 -0.000056 -0.000501 df Au 24.009784 16.950038 13.299308 0.000103 -0.000066 0.000136 df Au 21.822298 19.759876 17.722123 -0.000086 0.000237 0.000033 df S 23.584185 21.547200 21.587808 -0.000287 0.000382 0.000139 df Au 20.390598 21.649129 8.822389 -0.000054 0.000117 0.000186 df S 22.469674 23.079588 4.971090 0.000041 0.000027 -0.000188 df Au 24.041345 12.435088 16.094814 0.000821 0.000225 0.000153 df S 21.049349 30.790769 8.620280 -0.000367 0.000056 0.000616 df S 21.870389 30.086232 19.010460 -0.000009 0.000405 -0.000314 df Au 19.831960 13.235291 13.238201 0.000387 -0.000098 0.000066 df S 27.051819 10.655349 19.018297 -0.000137 0.000112 0.000040 df Au 24.303255 12.258183 10.715205 -0.000850 -0.000506 0.000391 df S 28.157365 11.193103 8.516237 0.000092 -0.000007 -0.000036 df S 30.943363 18.564543 18.041918 0.000040 0.000260 0.000169 df Au 15.872656 10.900428 15.757675 0.000531 -0.000248 -0.000016 df S 12.563481 8.568048 17.862564 -0.000016 -0.000151 -0.000201 df S 13.737885 8.523620 7.522266 0.000224 -0.000064 -0.000218 df S 12.522581 28.598874 7.567215 0.000411 0.000165 0.000400 df Au 18.135729 15.858088 17.668665 -0.000055 -0.000165 -0.000338 df S 18.704461 13.437578 21.536518 0.000017 -0.000155 -0.000064 df Au 20.585181 16.290669 8.795700 0.000144 0.000335 0.000176 df S 20.796373 13.779942 4.940057 -0.000109 -0.000093 -0.000024 df Au 13.460067 25.450660 15.817502 -0.001065 -0.000690 0.000165 df Au 10.471658 17.590304 10.592345 -0.000638 0.000802 -0.000212 df S 7.547647 14.797892 8.494818 -0.000050 -0.000183 -0.000284 df S 13.085318 29.428582 18.012136 0.000187 -0.000035 -0.000282 df Au 9.977426 12.164777 18.135736 -0.000060 0.000088 0.000177 df Au 10.621849 11.617089 8.194148 -0.000069 0.000370 0.000570 df Au 17.491005 29.807101 18.351858 -0.000026 -0.000405 0.000032 df Au 16.751522 29.758613 8.237126 0.000063 -0.000033 -0.000245 df Au 29.048676 14.560743 18.351961 -0.000387 -0.000344 -0.000009 df Au 29.415731 15.432594 8.159743 0.000082 0.000196 -0.000004 df Au 20.729431 9.906977 7.126762 0.000181 -0.000118 -0.000041 df S 20.801524 5.807360 8.862335 0.000170 0.000072 0.000064 df Au 20.936985 6.300658 13.259443 0.000078 0.000172 -0.000143 df Au 20.006010 9.781636 19.374855 -0.000110 0.000048 -0.000073 df S 21.211263 5.856656 17.655276 0.000229 0.000081 0.000070 df Au 25.866985 24.947379 7.143383 0.000445 -0.000015 0.000043 df S 29.370709 27.083576 8.870593 -0.000190 0.000313 -0.000356 df Au 28.822957 26.941903 13.266318 0.000065 0.000047 0.000304 df Au 26.166296 24.448333 19.411771 0.000044 -0.000007 -0.000065 df S 28.972677 27.433529 17.660863 0.000018 -0.000125 -0.000346 df Au 10.307270 21.839918 6.990809 -0.000104 0.000074 -0.000486 df S 6.716457 23.840388 8.707848 -0.000179 -0.000260 0.000226 df Au 6.979844 23.398543 13.102845 -0.000154 -0.000039 -0.000160 df Au 10.367419 22.366848 19.290467 0.000155 0.000064 0.000248 df S 6.402116 23.339569 17.495720 -0.000185 0.000169 -0.000035 df Au 18.910767 18.878702 13.233445 -0.000038 -0.000056 -0.000246 df C 7.184648 15.769624 5.178658 0.000113 -0.000506 0.000368 df C 12.948243 5.812622 9.552343 -0.000094 -0.000234 0.000468 df C 4.797812 15.583412 16.527449 0.000077 0.000022 -0.000188 df C 13.473376 8.065932 21.181257 0.000061 0.000146 0.000233 df C 5.875122 26.694990 18.216166 0.000048 -0.000093 -0.000174 df C 4.017835 21.812546 7.902378 0.000151 0.000057 0.000121 df C 15.506441 22.455115 3.501858 0.000062 -0.000238 0.000168 df C 13.770946 18.473135 22.869986 -0.000048 0.000310 -0.000232 df C 12.138007 28.858931 21.309162 -0.000200 -0.000149 -0.000031 df C 23.075414 32.704485 17.067347 -0.000168 -0.000570 -0.000035 df C 22.100766 30.626186 5.307045 0.000102 -0.000406 -0.000610 df C 10.519700 30.631117 9.553660 -0.000100 -0.000163 0.000184 df C 23.784708 20.202529 3.545290 0.000207 -0.000049 0.000174 df C 28.853231 30.450905 8.192823 0.000032 0.000098 0.000051 df C 32.164341 26.296417 18.430063 0.000333 -0.000011 -0.000145 df C 21.010673 23.468581 22.901531 0.000055 -0.000066 -0.000098 df C 30.957298 19.607391 21.357995 -0.000231 -0.000280 -0.000505 df C 28.651094 8.299418 17.020509 0.000037 0.000034 0.000013 df C 27.423208 10.340240 5.224139 -0.000055 0.000244 -0.000242 df C 33.319167 20.363468 9.528171 -0.000393 0.000199 0.000127 df C 17.643229 14.017444 3.517341 0.000104 -0.000063 0.000335 df C 23.954756 4.540612 8.150318 0.000038 0.000049 0.000197 df C 18.606778 3.671592 18.366847 -0.000027 -0.000195 -0.000089 df C 21.597453 14.694401 22.979023 0.000070 -0.000326 -0.000188 df H 6.126034 14.274693 4.206531 -0.000100 -0.000131 0.000212 df H 9.019534 16.062528 4.269839 0.000123 0.000049 0.000044 df H 6.110416 17.540579 5.141632 0.000087 0.000333 0.000189 df H 12.406501 6.413664 11.457009 0.000250 -0.000091 -0.000182 df H 14.643229 4.623183 9.647103 -0.000165 0.000327 -0.000085 df H 11.399154 4.773047 8.649056 0.000251 0.000245 -0.000263 df H 3.456277 14.207748 17.305546 -0.000071 0.000204 -0.000124 df H 5.387121 15.020718 14.625959 -0.000042 0.000315 0.000500 df H 3.930016 17.464366 16.466175 0.000266 -0.000283 0.000099 df H 15.023368 6.694431 21.218580 -0.000060 0.000225 -0.000143 df H 11.824869 7.306281 22.181664 0.000300 0.000086 -0.000093 df H 14.096410 9.829373 22.063066 -0.000134 -0.000227 -0.000265 df H 5.701110 26.879057 20.274326 0.000027 0.000106 -0.000115 df H 4.099969 27.274117 17.313855 0.000115 0.000253 0.000051 df H 7.436959 27.859504 17.515379 -0.000006 -0.000215 -0.000021 df H 4.272715 19.896086 8.642632 -0.000142 -0.000002 0.000043 df H 3.839704 21.779118 5.836498 -0.000035 0.000075 0.000053 df H 2.320704 22.665854 8.734270 0.000037 -0.000164 -0.000023 df H 14.386756 23.328845 1.991369 0.000093 -0.000010 -0.000160 df H 17.253204 21.655304 2.721286 0.000082 0.000265 -0.000116 df H 15.983050 23.860719 4.942754 -0.000105 -0.000171 0.000188 df H 15.595959 17.897127 23.669295 0.000377 0.000021 0.000195 df H 13.186397 17.102178 21.431956 -0.000227 -0.000218 -0.000376 df H 12.340452 18.592027 24.367776 -0.000231 0.000109 0.000240 df H 13.294936 27.383629 22.183978 0.000219 0.000045 -0.000105 df H 10.148826 28.277884 21.322050 -0.000392 -0.000137 0.000013 df H 12.365147 30.645763 22.338692 0.000170 0.000125 0.000005 df H 22.223728 32.725551 15.181572 0.000249 0.000463 -0.000077 df H 25.127247 32.442973 16.913306 0.000136 -0.000009 -0.000023 df H 22.661489 34.475023 18.065336 0.000058 -0.000095 0.000439 df H 21.262282 32.241934 4.316160 0.000041 -0.000273 0.000548 df H 21.507015 28.854204 4.420261 -0.000291 0.000027 0.000204 df H 24.167041 30.769294 5.267328 0.000027 0.000371 -0.000091 df H 8.646831 29.743997 9.617409 -0.000040 0.000045 0.000045 df H 10.396144 32.490900 8.643570 -0.000109 -0.000025 -0.000296 df H 11.277164 30.813080 11.469945 -0.000235 -0.000218 -0.000303 df H 24.993912 20.770007 1.957890 0.000171 -0.000155 -0.000480 df H 22.196391 19.060069 2.858865 -0.000167 0.000070 -0.000045 df H 24.873406 19.102518 4.919942 0.000207 0.000122 0.000107 df H 28.938328 30.713129 6.137573 -0.000182 0.000129 0.000012 df H 30.382942 31.516051 9.100515 -0.000196 -0.000010 0.000276 df H 27.027391 31.086809 8.931738 0.000202 -0.000010 -0.000050 df H 33.528493 27.566106 17.520642 0.000039 -0.000150 -0.000090 df H 32.446179 24.361163 17.752816 -0.000085 0.000191 0.000113 df H 32.392280 26.388380 20.488845 0.000039 -0.000062 -0.000185 df H 19.607639 22.175782 23.713139 -0.000209 0.000076 -0.000065 df H 20.107015 24.622216 21.439987 0.000074 -0.000008 -0.000168 df H 21.809088 24.681263 24.381994 0.000021 0.000014 0.000198 df H 31.476653 21.613572 21.405707 0.000278 0.000308 0.000111 df H 32.390611 18.484009 22.352900 0.000314 -0.000156 0.000001 df H 29.104902 19.345726 22.243470 -0.000327 -0.000278 0.000170 df H 28.959936 9.016126 15.103641 -0.000099 -0.000005 0.000065 df H 27.413986 6.635184 16.962683 -0.000361 -0.000031 0.000196 df H 30.461136 7.819029 17.910472 -0.000015 0.000191 0.000002 df H 26.469589 8.500543 5.230934 -0.000285 -0.000264 -0.000054 df H 29.221430 10.199638 4.199609 -0.000002 -0.000131 -0.000042 df H 26.198436 11.747535 4.329298 -0.000141 -0.000046 -0.000131 df H 33.549114 22.426305 9.537132 -0.000031 0.000484 -0.000442 df H 34.969188 19.469716 8.642405 0.000140 -0.000156 -0.000285 df H 33.079985 19.670199 11.464457 0.000164 0.000081 0.000355 df H 17.498379 12.557364 2.051841 0.000191 -0.000216 -0.000183 df H 17.472268 15.900265 2.664127 0.000014 0.000015 -0.000249 df H 16.148258 13.766075 4.927240 -0.000338 -0.000138 0.000155 df H 24.109684 4.346615 6.091575 0.000122 -0.000015 0.000088 df H 24.098896 2.672783 9.039148 -0.000062 0.000148 -0.000080 df H 25.440510 5.785462 8.875950 -0.000166 -0.000009 -0.000080 df H 18.474803 3.489242 20.428994 -0.000124 0.000036 0.000285 df H 19.082045 1.833262 17.531607 -0.000093 -0.000092 -0.000067 df H 16.818300 4.357725 17.579565 0.000006 0.000112 -0.000116 df H 23.110414 14.925969 21.584580 0.000436 -0.000077 -0.000121 df H 22.193619 13.381604 24.469906 0.000028 -0.000237 0.000352 df H 21.129217 16.540291 23.800942 -0.000384 0.000022 0.000106 df binding energy -20.8422430Ha -567.14653eV -13078.966kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.2897778Ha Electrostatic = 3.2044964Ha Exchange-correlation = 7.3379362Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4008200Ha ===================== Total DFT-D energy = -18979.0246530Ha Total Energy Binding E Time Iter Ef -18979.024653Ha -20.8422430Ha 325.9m 15 Df binding energy extrapolated to T=0K -20.8422430 Ha -567.14653 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 349 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.796387 11.113020 9.357681 2 S 7.490155 11.452638 11.385857 3 Au 8.384048 9.942269 4.635329 4 S 7.226835 10.502889 2.566030 5 Au 9.553329 12.831895 7.024431 6 Au 11.586790 14.075182 8.511342 7 Au 7.244483 13.374928 5.528686 8 Au 7.761183 8.183104 6.984606 9 Au 5.658924 9.320553 8.454596 10 Au 8.499541 5.922708 5.499915 11 Au 12.366802 11.914005 7.031999 12 Au 14.448942 10.731661 8.413083 13 Au 11.652893 14.216890 5.675558 14 Au 14.334856 10.712084 5.562803 15 Au 7.163262 11.071102 6.991473 16 S 3.972372 8.366879 9.892950 17 S 16.159058 10.417498 4.000365 18 Au 12.705430 8.969574 7.037691 19 Au 11.547863 10.456476 9.378144 20 S 12.480213 11.402287 11.423776 21 Au 10.790240 11.456226 4.668607 22 S 11.890439 12.213192 2.630588 23 Au 12.722132 6.580365 8.517009 24 S 11.138836 16.293773 4.561656 25 S 11.573312 15.920948 10.059902 26 Au 10.494621 7.003814 7.005354 27 S 14.315206 5.638568 10.064050 28 Au 12.860729 6.486751 5.670242 29 S 14.900236 5.923135 4.506598 30 S 16.374523 9.823933 9.547372 31 Au 8.399448 5.768258 8.338603 32 S 6.648308 4.534016 9.452462 33 S 7.269776 4.510506 3.980612 34 S 6.626664 15.133872 4.004398 35 Au 9.597014 8.391739 9.349855 36 S 9.897975 7.110860 11.396634 37 Au 10.893209 8.620651 4.654484 38 S 11.004966 7.292031 2.614165 39 Au 7.122761 13.467909 8.370262 40 Au 5.541363 9.308388 5.605228 41 S 3.994043 7.830707 4.495264 42 S 6.924452 15.572935 9.531612 43 Au 5.279826 6.437323 9.597018 44 Au 5.620840 6.147499 4.336157 45 Au 9.255841 15.773239 9.711385 46 Au 8.864524 15.747580 4.358899 47 Au 15.371898 7.705213 9.711440 48 Au 15.566135 8.166577 4.317950 49 Au 10.969543 5.242547 3.771320 50 S 11.007693 3.073123 4.689746 51 Au 11.079376 3.334165 7.016595 52 Au 10.586724 5.176219 10.252732 53 S 11.224517 3.099209 9.342770 54 Au 13.688219 13.201585 3.780115 55 S 15.542310 14.332011 4.694116 56 Au 15.252452 14.257041 7.020233 57 Au 13.846608 12.937501 10.272267 58 S 15.331681 14.517199 9.345726 59 Au 5.454372 11.557187 3.699377 60 S 3.554196 12.615790 4.607995 61 Au 3.693575 12.381976 6.933727 62 Au 5.486202 11.836026 10.208076 63 S 3.387854 12.350768 9.258336 64 Au 10.007147 9.990179 7.002838 65 C 3.801952 8.344926 2.740428 66 C 6.851915 3.075907 5.054882 67 C 2.538893 8.246387 8.745949 68 C 7.129804 4.268307 11.208639 69 C 3.108981 14.126380 9.639580 70 C 2.126147 11.542702 4.181758 71 C 8.205655 11.882735 1.853103 72 C 7.287271 9.775562 12.102275 73 C 6.423157 15.271488 11.276323 74 C 12.210983 17.306468 9.031651 75 C 11.695222 16.206680 2.808367 76 C 5.566785 16.209289 5.055579 77 C 12.586325 10.690718 1.876086 78 C 15.268473 16.113925 4.335455 79 C 17.020636 13.915465 9.752769 80 C 11.118370 12.419038 12.118968 81 C 16.381897 10.375784 11.302164 82 C 15.161506 4.391863 9.006866 83 C 14.511737 5.471819 2.764495 84 C 17.631744 10.775883 5.042091 85 C 9.336395 7.417712 1.861297 86 C 12.676311 2.402788 4.312962 87 C 9.846283 1.942923 9.719317 88 C 11.428880 7.775942 12.159975 89 H 3.241758 7.553842 2.226000 90 H 4.772932 8.499924 2.259502 91 H 3.233493 9.282075 2.720834 92 H 6.565237 3.393965 6.062788 93 H 7.748863 2.446483 5.105027 94 H 6.032173 2.525788 4.576884 95 H 1.828983 7.518417 9.157701 96 H 2.850742 7.948622 7.739724 97 H 2.079675 9.241745 8.713524 98 H 7.950024 3.542540 11.228389 99 H 6.257451 3.866318 11.738031 100 H 7.459499 5.201480 11.675272 101 H 3.016898 14.223784 10.728711 102 H 2.169610 14.432841 9.162098 103 H 3.935469 14.742615 9.268740 104 H 2.261024 10.528555 4.573484 105 H 2.031884 11.525013 3.088542 106 H 1.228063 11.994254 4.621977 107 H 7.613143 12.345093 1.053787 108 H 9.130002 11.459493 1.440043 109 H 8.457866 12.626549 2.615593 110 H 8.253026 9.470752 12.525251 111 H 6.977941 9.050083 11.341302 112 H 6.530286 9.838477 12.894872 113 H 7.035377 14.490792 11.739256 114 H 5.370527 14.964012 11.283143 115 H 6.543354 16.217039 11.821127 116 H 11.760290 17.317616 8.033742 117 H 13.296766 17.168082 8.950136 118 H 11.991944 18.243396 9.559764 119 H 11.251515 17.061697 2.284014 120 H 11.381022 15.268987 2.339101 121 H 12.788647 16.282409 2.787350 122 H 4.575706 15.739845 5.089314 123 H 5.501402 17.193444 4.573980 124 H 5.967618 16.305580 6.069634 125 H 13.226209 10.991015 1.036071 126 H 11.745824 10.086154 1.512846 127 H 13.162440 10.108617 2.603521 128 H 15.313503 16.252688 3.247864 129 H 16.077961 16.677576 4.815785 130 H 14.302279 16.450431 4.726472 131 H 17.742515 14.587355 9.271524 132 H 17.169778 12.891372 9.394385 133 H 17.141256 13.964129 10.842230 134 H 10.375916 11.734918 12.548453 135 H 10.640174 13.029515 11.345552 136 H 11.540873 13.060762 12.902396 137 H 16.656727 11.437410 11.327412 138 H 17.140373 9.781316 11.828645 139 H 15.401651 10.237317 11.770738 140 H 15.324938 4.771128 7.992503 141 H 14.506856 3.511188 8.976265 142 H 16.119339 4.137652 9.477813 143 H 14.007103 4.498294 2.768091 144 H 15.463315 5.397416 2.222338 145 H 13.863616 6.216528 2.290966 146 H 17.753427 11.867489 5.046833 147 H 18.504898 10.302930 4.573364 148 H 17.505174 10.409021 6.066729 149 H 9.259743 6.645071 1.085788 150 H 9.245926 8.414058 1.409795 151 H 8.545290 7.284693 2.607383 152 H 12.758295 2.300130 3.223523 153 H 12.752587 1.414376 4.783311 154 H 13.462538 3.061535 4.696951 155 H 9.776445 1.846427 10.810558 156 H 10.097783 0.970120 9.277327 157 H 8.899861 2.306009 9.302705 158 H 12.229504 7.898483 11.422068 159 H 11.744357 7.081240 12.948916 160 H 11.181100 8.752745 12.594916 ---------------------------------------------------------------------- Energy is -20.842242975 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.840 4.544 Dihedral: 7 39 9 40 -5.082 -5.496 Dihedral: 40 9 31 10 5.518 5.258 Dihedral: 10 31 23 28 -5.050 -5.341 Dihedral: 28 23 12 14 5.261 4.829 Dihedral: 14 12 6 13 -4.870 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 349 -18979.0246530 -0.0000450 0.000616 0.020314 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623769Ha -20.4413592Ha 1.47E-02 326.0m 1 Ef -18978.616879Ha -20.4344693Ha 1.15E-02 326.1m 2 Ef -18978.624628Ha -20.4422182Ha 2.52E-03 326.1m 3 Ef -18978.623934Ha -20.4415239Ha 1.23E-03 326.2m 4 Ef -18978.623825Ha -20.4414148Ha 8.36E-04 326.2m 5 Ef -18978.623788Ha -20.4413780Ha 5.77E-04 326.3m 6 Ef -18978.623786Ha -20.4413764Ha 9.16E-05 326.3m 7 Ef -18978.623808Ha -20.4413976Ha 3.87E-05 326.4m 8 Ef -18978.623812Ha -20.4414018Ha 1.83E-05 326.4m 9 Ef -18978.623813Ha -20.4414032Ha 1.06E-05 326.5m 10 Ef -18978.623814Ha -20.4414044Ha 5.55E-06 326.5m 11 Ef -18978.623815Ha -20.4414054Ha 2.38E-06 326.6m 12 Ef -18978.623816Ha -20.4414059Ha 9.83E-07 326.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17004Ha -4.627eV Energy of Lowest Unoccupied Molecular Orbital: -0.11714Ha -3.187eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.619056 20.999961 17.680179 0.000317 -0.000033 -0.000041 df S 14.152987 21.637726 21.515502 0.000088 0.000201 0.000055 df Au 15.843944 18.789542 8.759780 -0.000171 -0.000126 -0.000374 df S 13.659252 19.852150 4.849641 0.000152 0.000107 -0.000238 df Au 18.050212 24.246438 13.274312 -0.000077 -0.000350 0.000308 df Au 21.896487 26.597632 16.082660 -0.000748 0.000171 0.000176 df Au 13.690260 25.276597 10.447798 0.001125 0.000519 0.000294 df Au 14.667419 15.465972 13.198474 -0.000128 0.000179 -0.000073 df Au 10.694404 17.612664 15.975389 0.000016 -0.000980 0.000193 df Au 16.058465 11.193073 10.394384 -0.000858 0.000578 0.000060 df Au 23.367463 22.513560 13.289747 0.000186 -0.000120 -0.000034 df Au 27.302605 20.282212 15.900234 -0.000695 0.001217 -0.000167 df Au 22.017600 26.864208 10.723640 0.001029 -0.000008 0.000087 df Au 27.086180 20.244657 10.512136 0.000058 -0.001159 0.000422 df Au 13.535463 20.921908 13.210566 -0.000030 0.000054 -0.000003 df S 7.506463 15.810162 18.691613 0.000218 0.000044 0.000011 df S 30.538094 19.686905 7.566740 0.000260 -0.000150 -0.000434 df Au 24.008670 16.951416 13.300675 0.000063 -0.000069 0.000136 df Au 21.817322 19.762442 17.723755 -0.000222 0.000243 0.000067 df S 23.581509 21.548980 21.588273 -0.000340 0.000374 0.000206 df Au 20.392929 21.648315 8.818737 -0.000012 0.000138 -0.000005 df S 22.475077 23.078568 4.971177 0.000121 0.000231 0.000078 df Au 24.043459 12.436824 16.094920 0.000909 0.000223 0.000207 df S 21.047326 30.789770 8.619089 -0.000461 0.000065 0.000767 df S 21.872761 30.088998 19.004723 -0.000068 0.000265 -0.000251 df Au 19.831051 13.235607 13.241323 0.000427 -0.000008 0.000160 df S 27.055590 10.654012 19.013266 -0.000163 0.000339 0.000010 df Au 24.302088 12.259947 10.715271 -0.000763 -0.000491 0.000409 df S 28.154969 11.194475 8.515207 -0.000029 -0.000058 -0.000193 df S 30.943714 18.565138 18.042130 0.000141 0.000199 0.000258 df Au 15.870102 10.902001 15.760683 0.000514 -0.000298 0.000073 df S 12.560915 8.567431 17.863349 -0.000106 0.000010 -0.000426 df S 13.738082 8.519493 7.527093 0.000181 0.000129 -0.000146 df S 12.517908 28.604005 7.570127 0.000188 0.000217 0.000360 df Au 18.135333 15.859150 17.669544 -0.000049 -0.000120 -0.000341 df S 18.708515 13.440262 21.537396 0.000014 -0.000068 -0.000134 df Au 20.584562 16.289784 8.796817 0.000157 0.000357 0.000175 df S 20.791021 13.781057 4.940547 -0.000286 0.000028 -0.000017 df Au 13.459869 25.451799 15.816944 -0.000987 -0.000625 0.000057 df Au 10.473897 17.588821 10.590018 -0.000572 0.000790 -0.000198 df S 7.550891 14.797193 8.490512 -0.000050 -0.000249 -0.000187 df S 13.087525 29.426806 18.015930 0.000229 -0.000136 -0.000115 df Au 9.974486 12.162680 18.135572 -0.000127 0.000049 0.000157 df Au 10.624471 11.614989 8.192588 0.000092 0.000259 0.000563 df Au 17.493438 29.808192 18.350036 0.000049 -0.000355 -0.000039 df Au 16.750320 29.757886 8.237970 0.000264 -0.000030 -0.000207 df Au 29.050309 14.561479 18.350945 -0.000395 -0.000250 0.000050 df Au 29.415657 15.434017 8.160199 0.000146 0.000335 -0.000057 df Au 20.726942 9.906952 7.125563 0.000131 -0.000262 -0.000044 df S 20.800825 5.808695 8.860693 0.000096 0.000194 0.000119 df Au 20.935593 6.302133 13.257562 0.000089 0.000151 -0.000222 df Au 20.007094 9.783896 19.374998 -0.000017 -0.000095 -0.000096 df S 21.209663 5.860907 17.654211 0.000195 0.000301 0.000158 df Au 25.871115 24.944618 7.144155 0.000428 -0.000062 -0.000005 df S 29.373030 27.081917 8.872623 -0.000155 0.000067 -0.000278 df Au 28.822438 26.944877 13.267249 0.000037 0.000093 0.000174 df Au 26.164173 24.450460 19.411863 0.000022 -0.000046 -0.000056 df S 28.972197 27.437017 17.662246 0.000244 -0.000010 -0.000368 df Au 10.307872 21.840768 6.992411 -0.000076 0.000029 -0.000443 df S 6.714777 23.839895 8.707691 -0.000465 -0.000398 0.000181 df Au 6.979543 23.400279 13.103180 -0.000121 0.000025 -0.000109 df Au 10.365236 22.363499 19.290157 -0.000034 0.000034 0.000192 df S 6.401610 23.338503 17.495810 -0.000116 -0.000099 -0.000005 df Au 18.910542 18.878112 13.231910 -0.000079 -0.000125 -0.000280 df C 7.188903 15.770461 5.173356 0.000008 -0.000122 0.000050 df C 12.946385 5.812351 9.562131 -0.000192 -0.000300 0.000589 df C 4.801307 15.580215 16.518054 0.000079 -0.000048 -0.000126 df C 13.473290 8.066377 21.183309 0.000195 -0.000009 0.000468 df C 5.875954 26.695070 18.217996 0.000103 -0.000049 -0.000189 df C 4.017361 21.812793 7.902367 0.000255 0.000104 0.000108 df C 15.507410 22.459893 3.503672 -0.000090 -0.000350 0.000229 df C 13.770772 18.466831 22.868346 -0.000071 -0.000030 -0.000058 df C 12.140770 28.857231 21.312375 -0.000018 -0.000142 -0.000158 df C 23.072357 32.705009 17.054204 -0.000246 -0.000552 -0.000039 df C 22.098185 30.622634 5.305055 0.000166 -0.000276 -0.000568 df C 10.522327 30.633787 9.565542 -0.000052 0.000002 0.000171 df C 23.786086 20.199001 3.543612 0.000178 -0.000267 -0.000044 df C 28.855336 30.449569 8.191677 0.000037 -0.000020 -0.000004 df C 32.161574 26.295731 18.431786 0.000276 -0.000032 -0.000093 df C 21.008680 23.471590 22.900436 0.000242 -0.000113 -0.000203 df C 30.955400 19.607461 21.357878 -0.000343 -0.000259 -0.000550 df C 28.653335 8.301335 17.008759 0.000006 -0.000045 0.000043 df C 27.423295 10.340777 5.223662 -0.000103 -0.000025 -0.000246 df C 33.319570 20.359053 9.541026 0.000037 0.000251 0.000249 df C 17.638049 14.016087 3.520102 0.000359 -0.000201 0.000441 df C 23.955046 4.542747 8.149580 0.000085 0.000023 0.000023 df C 18.605742 3.675501 18.367610 0.000011 -0.000111 -0.000065 df C 21.603770 14.694353 22.978881 0.000453 -0.000197 0.000080 df H 6.127414 14.275871 4.203863 -0.000069 -0.000229 0.000290 df H 9.024941 16.057354 4.265368 0.000108 -0.000065 0.000112 df H 6.118911 17.543544 5.137355 0.000144 0.000240 0.000248 df H 12.403515 6.417887 11.464392 0.000279 -0.000123 -0.000366 df H 14.640938 4.622666 9.660119 -0.000183 0.000329 -0.000097 df H 11.397645 4.771738 8.660343 0.000338 0.000307 -0.000180 df H 3.458708 14.203302 17.292294 -0.000117 0.000211 -0.000165 df H 5.396259 15.017940 14.617985 -0.000008 0.000306 0.000422 df H 3.930900 17.460229 16.453523 0.000163 -0.000222 0.000051 df H 15.021665 6.693227 21.218745 -0.000038 0.000276 -0.000205 df H 11.824522 7.311844 22.187890 0.000180 0.000093 0.000016 df H 14.100507 9.830648 22.060307 -0.000138 -0.000211 -0.000328 df H 5.699465 26.876802 20.276614 0.000035 0.000089 0.000049 df H 4.101822 27.275350 17.313277 -0.000018 0.000298 -0.000065 df H 7.439078 27.860311 17.520063 0.000078 -0.000074 -0.000053 df H 4.271470 19.896493 8.642756 -0.000150 0.000078 0.000030 df H 3.838547 21.779226 5.836610 -0.000032 0.000070 0.000075 df H 2.321124 22.666929 8.734855 0.000124 -0.000144 -0.000010 df H 14.386495 23.333898 1.994027 0.000036 -0.000028 -0.000205 df H 17.254741 21.661535 2.721691 0.000208 0.000221 -0.000168 df H 15.983898 23.864467 4.945852 -0.000105 -0.000182 0.000265 df H 15.595067 17.892706 23.669544 0.000263 0.000068 0.000148 df H 13.188932 17.096618 21.429080 -0.000174 -0.000124 -0.000325 df H 12.338692 18.586343 24.363705 -0.000105 0.000178 0.000096 df H 13.299527 27.383121 22.187037 0.000344 0.000094 -0.000101 df H 10.150365 28.276830 21.325646 -0.000760 -0.000152 -0.000012 df H 12.368352 30.644159 22.342081 0.000195 0.000156 0.000058 df H 22.219370 32.718798 15.168608 0.000206 0.000360 -0.000208 df H 25.124913 32.447326 16.899110 0.000228 0.000025 -0.000044 df H 22.656567 34.477529 18.048555 0.000089 -0.000000 0.000533 df H 21.265105 32.240275 4.311625 -0.000033 -0.000130 0.000388 df H 21.501409 28.850909 4.419177 -0.000206 -0.000073 0.000171 df H 24.164748 30.757126 5.266571 -0.000068 0.000242 -0.000091 df H 8.648926 29.748897 9.628123 0.000149 0.000091 0.000010 df H 10.398973 32.497136 8.663884 -0.000179 -0.000152 -0.000180 df H 11.281854 30.806003 11.481440 -0.000288 -0.000304 -0.000440 df H 24.997898 20.765109 1.958345 0.000130 -0.000235 -0.000321 df H 22.196916 19.059124 2.855979 -0.000050 0.000088 -0.000002 df H 24.872164 19.097118 4.918292 0.000164 0.000197 -0.000004 df H 28.942810 30.710422 6.135847 -0.000119 0.000153 -0.000167 df H 30.384079 31.516193 9.100230 -0.000150 0.000108 0.000353 df H 27.029016 31.087155 8.929939 0.000049 0.000139 0.000105 df H 33.526188 27.565090 17.522749 -0.000049 -0.000108 -0.000101 df H 32.441537 24.360327 17.753885 -0.000102 0.000139 0.000106 df H 32.389248 26.387129 20.490553 0.000024 -0.000058 -0.000206 df H 19.604762 22.179844 23.714066 -0.000381 -0.000074 0.000028 df H 20.104917 24.624428 21.437846 0.000037 0.000070 -0.000244 df H 21.808145 24.686032 24.379256 0.000084 0.000074 0.000235 df H 31.474536 21.613709 21.405131 0.000313 0.000312 0.000049 df H 32.387953 18.484531 22.354705 0.000313 -0.000178 0.000055 df H 29.102640 19.344589 22.241721 -0.000259 -0.000341 0.000127 df H 28.960766 9.025461 15.094351 -0.000113 0.000105 0.000066 df H 27.418508 6.635096 16.946057 -0.000311 -0.000244 0.000142 df H 30.464242 7.819301 17.896072 -0.000032 0.000155 -0.000013 df H 26.471883 8.500866 5.230157 -0.000176 -0.000020 -0.000027 df H 29.222131 10.203226 4.200102 -0.000021 -0.000094 0.000003 df H 26.197388 11.747383 4.329723 -0.000100 -0.000057 -0.000041 df H 33.550482 22.421094 9.554631 -0.000110 0.000289 -0.000375 df H 34.969287 19.463823 8.658272 -0.000078 -0.000113 -0.000116 df H 33.074665 19.663460 11.474743 0.000170 0.000199 0.000026 df H 17.491771 12.556032 2.054608 0.000133 -0.000215 -0.000212 df H 17.465096 15.898808 2.666467 0.000009 0.000072 -0.000276 df H 16.143366 13.764626 4.930479 -0.000375 -0.000138 0.000155 df H 24.114205 4.351400 6.091425 0.000200 -0.000038 0.000263 df H 24.096425 2.673879 9.035891 -0.000100 0.000255 -0.000123 df H 25.440306 5.785354 8.879748 -0.000180 -0.000064 -0.000110 df H 18.471635 3.496256 20.429934 -0.000210 0.000064 0.000292 df H 19.081688 1.835841 17.534763 -0.000090 -0.000207 -0.000132 df H 16.817015 4.359513 17.579262 0.000007 0.000074 -0.000053 df H 23.114277 14.924190 21.582880 0.000177 -0.000147 0.000036 df H 22.199065 13.381034 24.468374 -0.000070 -0.000070 0.000135 df H 21.136001 16.539561 23.800001 -0.000394 -0.000281 -0.000060 df binding energy -20.8422849Ha -567.14767eV -13078.992kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.3143725Ha Electrostatic = 3.2286592Ha Exchange-correlation = 7.3383850Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4008790Ha ===================== Total DFT-D energy = -18979.0246950Ha Total Energy Binding E Time Iter Ef -18979.024695Ha -20.8422849Ha 326.9m 14 Df binding energy extrapolated to T=0K -20.8422849 Ha -567.14767 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 350 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.794426 11.112701 9.355948 2 S 7.489438 11.450191 11.385513 3 Au 8.384254 9.942997 4.635476 4 S 7.228165 10.505306 2.566320 5 Au 9.551761 12.830662 7.024463 6 Au 11.587122 14.074861 8.510577 7 Au 7.244574 13.375799 5.528737 8 Au 7.761664 8.184240 6.984332 9 Au 5.659235 9.320221 8.453812 10 Au 8.497774 5.923119 5.500471 11 Au 12.365529 11.913663 7.032631 12 Au 14.447916 10.732884 8.414042 13 Au 11.651212 14.215926 5.674706 14 Au 14.333389 10.713011 5.562783 15 Au 7.162659 11.071397 6.990730 16 S 3.972249 8.366377 9.891176 17 S 16.160063 10.417862 4.004146 18 Au 12.704841 8.970303 7.038414 19 Au 11.545229 10.457834 9.379007 20 S 12.478797 11.403229 11.424022 21 Au 10.791474 11.455795 4.666674 22 S 11.893299 12.212652 2.630634 23 Au 12.723251 6.581284 8.517065 24 S 11.137766 16.293244 4.561025 25 S 11.574567 15.922412 10.056866 26 Au 10.494140 7.003982 7.007006 27 S 14.317202 5.637860 10.061387 28 Au 12.860111 6.487684 5.670277 29 S 14.898968 5.923861 4.506053 30 S 16.374708 9.824248 9.547484 31 Au 8.398096 5.769091 8.340194 32 S 6.646950 4.533689 9.452877 33 S 7.269880 4.508321 3.983166 34 S 6.624191 15.136588 4.005939 35 Au 9.596805 8.392301 9.350320 36 S 9.900120 7.112280 11.397099 37 Au 10.892881 8.620182 4.655075 38 S 11.002135 7.292621 2.614425 39 Au 7.122656 13.468512 8.369966 40 Au 5.542547 9.307603 5.603996 41 S 3.995760 7.830337 4.492985 42 S 6.925620 15.571995 9.533619 43 Au 5.278271 6.436213 9.596931 44 Au 5.622228 6.146387 4.335331 45 Au 9.257129 15.773816 9.710421 46 Au 8.863887 15.747195 4.359346 47 Au 15.372761 7.705603 9.710902 48 Au 15.566095 8.167330 4.318192 49 Au 10.968225 5.242533 3.770685 50 S 11.007323 3.073829 4.688877 51 Au 11.078638 3.334945 7.015600 52 Au 10.587298 5.177415 10.252807 53 S 11.223670 3.101459 9.342206 54 Au 13.690404 13.200124 3.780524 55 S 15.543538 14.331133 4.695190 56 Au 15.252178 14.258615 7.020726 57 Au 13.845484 12.938626 10.272315 58 S 15.331427 14.519044 9.346458 59 Au 5.454691 11.557637 3.700224 60 S 3.553307 12.615529 4.607912 61 Au 3.693415 12.382894 6.933904 62 Au 5.485047 11.834254 10.207911 63 S 3.387586 12.350204 9.258384 64 Au 10.007028 9.989866 7.002025 65 C 3.804203 8.345369 2.737622 66 C 6.850932 3.075764 5.060062 67 C 2.540742 8.244694 8.740977 68 C 7.129758 4.268543 11.209724 69 C 3.109421 14.126423 9.640548 70 C 2.125896 11.542833 4.181753 71 C 8.206168 11.885264 1.854063 72 C 7.287179 9.772226 12.101408 73 C 6.424619 15.270589 11.278023 74 C 12.209365 17.306745 9.024696 75 C 11.693856 16.204800 2.807314 76 C 5.568176 16.210702 5.061867 77 C 12.587055 10.688851 1.875199 78 C 15.269586 16.113218 4.334849 79 C 17.019172 13.915102 9.753681 80 C 11.117315 12.420630 12.118389 81 C 16.380892 10.375821 11.302102 82 C 15.162692 4.392877 9.000648 83 C 14.511783 5.472104 2.764243 84 C 17.631957 10.773547 5.048894 85 C 9.333653 7.416994 1.862758 86 C 12.676464 2.403918 4.312572 87 C 9.845735 1.944992 9.719720 88 C 11.432223 7.775917 12.159900 89 H 3.242488 7.554466 2.224588 90 H 4.775793 8.497186 2.257135 91 H 3.237988 9.283644 2.718571 92 H 6.563658 3.396200 6.066695 93 H 7.747651 2.446210 5.111915 94 H 6.031374 2.525095 4.582856 95 H 1.830270 7.516064 9.150688 96 H 2.855577 7.947151 7.735505 97 H 2.080143 9.239555 8.706829 98 H 7.949123 3.541903 11.228476 99 H 6.257268 3.869261 11.741326 100 H 7.461667 5.202155 11.673812 101 H 3.016027 14.222591 10.729922 102 H 2.170591 14.433494 9.161792 103 H 3.936591 14.743042 9.271218 104 H 2.260365 10.528771 4.573550 105 H 2.031271 11.525070 3.088601 106 H 1.228286 11.994822 4.622286 107 H 7.613005 12.347767 1.055194 108 H 9.130816 11.462791 1.440257 109 H 8.458315 12.628532 2.617232 110 H 8.252554 9.468412 12.525383 111 H 6.979282 9.047141 11.339781 112 H 6.529355 9.835469 12.892717 113 H 7.037806 14.490524 11.740874 114 H 5.371342 14.963454 11.285046 115 H 6.545050 16.216191 11.822920 116 H 11.757984 17.314042 8.026882 117 H 13.295531 17.170385 8.942624 118 H 11.989339 18.244723 9.550884 119 H 11.253009 17.060819 2.281614 120 H 11.378056 15.267244 2.338528 121 H 12.787434 16.275970 2.786949 122 H 4.576815 15.742438 5.094983 123 H 5.502899 17.196744 4.584730 124 H 5.970100 16.301835 6.075717 125 H 13.228318 10.988422 1.036311 126 H 11.746102 10.085654 1.511319 127 H 13.161782 10.105760 2.602648 128 H 15.315875 16.251256 3.246951 129 H 16.078562 16.677651 4.815634 130 H 14.303140 16.450614 4.725520 131 H 17.741295 14.586817 9.272640 132 H 17.167322 12.890930 9.394951 133 H 17.139652 13.963467 10.843133 134 H 10.374393 11.737068 12.548944 135 H 10.639064 13.030686 11.344420 136 H 11.540373 13.063286 12.900947 137 H 16.655607 11.437482 11.327108 138 H 17.138966 9.781593 11.829600 139 H 15.400454 10.236716 11.769812 140 H 15.325377 4.776068 7.987587 141 H 14.509250 3.511142 8.967467 142 H 16.120983 4.137796 9.470193 143 H 14.008317 4.498465 2.767680 144 H 15.463686 5.399315 2.222598 145 H 13.863061 6.216448 2.291191 146 H 17.754150 11.864732 5.056093 147 H 18.504950 10.299811 4.581760 148 H 17.502359 10.405455 6.072172 149 H 9.256246 6.644366 1.087252 150 H 9.242131 8.413287 1.411034 151 H 8.542701 7.283926 2.609097 152 H 12.760688 2.302662 3.223444 153 H 12.751279 1.414956 4.781588 154 H 13.462430 3.061477 4.698960 155 H 9.774768 1.850139 10.811055 156 H 10.097595 0.971485 9.278997 157 H 8.899181 2.306955 9.302545 158 H 12.231549 7.897541 11.421168 159 H 11.747240 7.080938 12.948106 160 H 11.184690 8.752359 12.594418 ---------------------------------------------------------------------- Energy is -20.842284942 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.828 4.544 Dihedral: 7 39 9 40 -5.064 -5.496 Dihedral: 40 9 31 10 5.497 5.258 Dihedral: 10 31 23 28 -5.035 -5.341 Dihedral: 28 23 12 14 5.234 4.829 Dihedral: 14 12 6 13 -4.841 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 350 -18979.0246950 -0.0000420 0.000767 0.018391 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623811Ha -20.4414007Ha 1.47E-02 327.0m 1 Ef -18978.616889Ha -20.4344790Ha 1.15E-02 327.0m 2 Ef -18978.624635Ha -20.4422248Ha 2.51E-03 327.1m 3 Ef -18978.623943Ha -20.4415334Ha 1.22E-03 327.1m 4 Ef -18978.623835Ha -20.4414254Ha 8.32E-04 327.1m 5 Ef -18978.623800Ha -20.4413897Ha 5.79E-04 327.2m 6 Ef -18978.623798Ha -20.4413882Ha 9.16E-05 327.2m 7 Ef -18978.623819Ha -20.4414094Ha 3.86E-05 327.3m 8 Ef -18978.623824Ha -20.4414135Ha 1.82E-05 327.3m 9 Ef -18978.623825Ha -20.4414149Ha 1.06E-05 327.4m 10 Ef -18978.623826Ha -20.4414164Ha 4.88E-06 327.4m 11 Ef -18978.623827Ha -20.4414172Ha 2.24E-06 327.5m 12 Ef -18978.623828Ha -20.4414177Ha 9.37E-07 327.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17007Ha -4.628eV Energy of Lowest Unoccupied Molecular Orbital: -0.11720Ha -3.189eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.615732 20.999860 17.677369 0.000337 -0.000068 -0.000187 df S 14.151769 21.634699 21.515143 0.000088 0.000303 0.000051 df Au 15.845022 18.790540 8.760112 -0.000175 -0.000146 -0.000289 df S 13.660321 19.854944 4.850818 0.000203 0.000179 -0.000226 df Au 18.047262 24.245169 13.273387 -0.000278 -0.000435 0.000320 df Au 21.897617 26.596546 16.081722 -0.000647 0.000104 0.000155 df Au 13.689763 25.277702 10.446793 0.001184 0.000443 0.000385 df Au 14.668731 15.467909 13.197104 -0.000137 0.000322 -0.000158 df Au 10.696186 17.612972 15.974273 0.000132 -0.000923 0.000124 df Au 16.055632 11.193920 10.394586 -0.001026 0.000511 -0.000141 df Au 23.364327 22.512747 13.291190 0.000128 -0.000045 0.000072 df Au 27.301128 20.283987 15.902427 -0.000677 0.001258 -0.000053 df Au 22.014826 26.862343 10.722280 0.001009 -0.000049 0.000103 df Au 27.083027 20.246240 10.511253 0.000096 -0.001154 0.000221 df Au 13.535280 20.922251 13.208981 0.000059 -0.000041 0.000031 df S 7.505693 15.809272 18.688784 0.000333 0.000019 0.000174 df S 30.539138 19.687919 7.573875 0.000033 -0.000157 -0.000299 df Au 24.007060 16.952999 13.301595 -0.000005 -0.000071 0.000125 df Au 21.813110 19.764501 17.725530 -0.000336 0.000248 0.000115 df S 23.580646 21.548909 21.588265 -0.000252 0.000233 0.000159 df Au 20.395209 21.647071 8.814729 0.000032 0.000160 -0.000197 df S 22.479346 23.078411 4.970965 0.000237 0.000393 0.000303 df Au 24.044642 12.438823 16.095286 0.000948 0.000237 0.000262 df S 21.046334 30.789081 8.617094 -0.000372 0.000093 0.000683 df S 21.873949 30.091462 19.000410 -0.000137 0.000039 -0.000094 df Au 19.829104 13.236864 13.244624 0.000378 0.000082 0.000254 df S 27.059519 10.653085 19.009045 -0.000150 0.000441 0.000031 df Au 24.299794 12.262251 10.714321 -0.000684 -0.000474 0.000348 df S 28.152147 11.195493 8.514696 -0.000120 -0.000098 -0.000344 df S 30.944473 18.565777 18.041291 0.000188 0.000044 0.000140 df Au 15.868683 10.903695 15.763637 0.000560 -0.000321 0.000150 df S 12.559151 8.566827 17.864141 -0.000174 0.000122 -0.000505 df S 13.737800 8.515658 7.531705 0.000108 0.000264 0.000006 df S 12.512994 28.608944 7.571920 -0.000087 0.000216 0.000251 df Au 18.135133 15.860805 17.671596 -0.000022 -0.000071 -0.000315 df S 18.711360 13.442770 21.539040 0.000032 0.000012 -0.000200 df Au 20.583561 16.287937 8.797876 0.000149 0.000337 0.000177 df S 20.787638 13.782177 4.940577 -0.000301 0.000125 0.000099 df Au 13.458706 25.453162 15.815609 -0.000937 -0.000549 -0.000027 df Au 10.476310 17.587432 10.588083 -0.000483 0.000798 -0.000188 df S 7.553227 14.797024 8.487110 -0.000101 -0.000304 0.000036 df S 13.088359 29.425411 18.018668 0.000213 -0.000216 0.000000 df Au 9.972066 12.160664 18.135161 -0.000162 -0.000037 0.000128 df Au 10.626193 11.612663 8.190622 0.000282 0.000108 0.000522 df Au 17.494945 29.810401 18.347269 0.000151 -0.000267 -0.000122 df Au 16.749022 29.757325 8.238836 0.000402 -0.000022 -0.000139 df Au 29.052828 14.562702 18.349428 -0.000331 -0.000069 0.000088 df Au 29.414477 15.434873 8.160674 0.000170 0.000371 -0.000109 df Au 20.724495 9.907114 7.123981 0.000073 -0.000321 -0.000060 df S 20.799845 5.809219 8.858253 0.000012 0.000261 0.000133 df Au 20.933981 6.302855 13.255644 0.000102 0.000135 -0.000220 df Au 20.008123 9.786149 19.375594 0.000048 -0.000199 -0.000100 df S 21.208267 5.864533 17.652913 0.000140 0.000404 0.000195 df Au 25.874073 24.942264 7.145260 0.000315 -0.000119 -0.000072 df S 29.376431 27.079394 8.874771 -0.000037 -0.000182 -0.000170 df Au 28.822530 26.947825 13.268385 0.000023 0.000131 -0.000021 df Au 26.162474 24.452584 19.412356 0.000000 -0.000056 -0.000043 df S 28.971379 27.441170 17.664796 0.000432 0.000098 -0.000276 df Au 10.308309 21.841475 6.995359 -0.000076 -0.000017 -0.000348 df S 6.713626 23.841041 8.707251 -0.000564 -0.000421 0.000095 df Au 6.978657 23.401976 13.103640 -0.000098 0.000072 -0.000040 df Au 10.363221 22.359960 19.289550 -0.000211 -0.000007 0.000129 df S 6.400726 23.336557 17.496265 -0.000045 -0.000355 0.000048 df Au 18.910483 18.878238 13.230931 -0.000106 -0.000170 -0.000304 df C 7.192706 15.771576 5.168310 -0.000081 0.000262 -0.000343 df C 12.944540 5.812313 9.570250 -0.000178 -0.000123 0.000456 df C 4.803768 15.577101 16.510259 0.000140 -0.000151 -0.000012 df C 13.473283 8.066333 21.184362 0.000243 -0.000110 0.000424 df C 5.875944 26.694220 18.220147 0.000045 -0.000036 -0.000097 df C 4.016564 21.813743 7.902002 0.000244 0.000143 0.000006 df C 15.507444 22.462874 3.504146 -0.000151 -0.000345 0.000175 df C 13.771132 18.462418 22.867871 -0.000064 -0.000387 0.000128 df C 12.143639 28.855866 21.315125 0.000115 -0.000125 -0.000196 df C 23.069541 32.706093 17.043072 -0.000223 -0.000297 -0.000104 df C 22.095703 30.620454 5.303705 0.000088 -0.000083 -0.000229 df C 10.524873 30.636957 9.575879 0.000045 0.000163 0.000067 df C 23.786746 20.197409 3.541059 0.000097 -0.000395 -0.000292 df C 28.858477 30.447585 8.190304 0.000086 -0.000096 -0.000107 df C 32.158666 26.295703 18.433946 0.000113 0.000026 0.000004 df C 21.007741 23.472776 22.900502 0.000236 -0.000114 -0.000148 df C 30.954169 19.607917 21.357960 -0.000338 -0.000192 -0.000358 df C 28.655854 8.303636 16.998777 -0.000050 -0.000062 -0.000032 df C 27.423091 10.340730 5.223845 -0.000219 -0.000228 -0.000202 df C 33.319914 20.354660 9.552394 0.000505 0.000207 0.000312 df C 17.634299 14.015288 3.520901 0.000439 -0.000259 0.000321 df C 23.955281 4.544177 8.148092 0.000045 -0.000014 -0.000184 df C 18.605289 3.679094 18.368782 0.000078 -0.000026 0.000059 df C 21.608109 14.694683 22.979877 0.000661 -0.000052 0.000314 df H 6.129303 14.277377 4.201049 0.000028 -0.000211 0.000383 df H 9.029440 16.052863 4.260934 -0.000007 -0.000194 0.000168 df H 6.126129 17.546005 5.132261 0.000224 0.000070 0.000269 df H 12.398919 6.421030 11.470691 0.000226 -0.000141 -0.000392 df H 14.638633 4.621582 9.672526 -0.000096 0.000204 -0.000074 df H 11.396102 4.769735 8.670130 0.000317 0.000282 -0.000098 df H 3.460554 14.199055 17.281617 -0.000146 0.000200 -0.000213 df H 5.402791 15.014152 14.611356 -0.000002 0.000270 0.000324 df H 3.930497 17.456357 16.442035 0.000013 -0.000075 -0.000010 df H 15.019814 6.690757 21.219031 0.000073 0.000272 -0.000226 df H 11.823826 7.317569 22.193404 -0.000000 0.000085 0.000171 df H 14.105656 9.830703 22.057859 -0.000101 -0.000160 -0.000328 df H 5.696829 26.873833 20.278936 0.000051 0.000071 0.000132 df H 4.103001 27.275256 17.312621 -0.000133 0.000326 -0.000176 df H 7.440671 27.860219 17.525039 0.000244 0.000108 -0.000114 df H 4.271846 19.897095 8.641636 -0.000104 0.000020 0.000049 df H 3.836629 21.780881 5.836372 -0.000025 0.000056 0.000087 df H 2.321190 22.668083 8.736327 0.000124 -0.000071 0.000037 df H 14.385483 23.336291 1.994822 -0.000002 -0.000047 -0.000239 df H 17.254959 21.664682 2.721683 0.000285 0.000176 -0.000195 df H 15.983866 23.866914 4.947151 -0.000102 -0.000182 0.000358 df H 15.594012 17.889495 23.671411 0.000041 0.000092 0.000099 df H 13.192135 17.093143 21.427506 -0.000093 0.000038 -0.000220 df H 12.337657 18.582105 24.360760 0.000087 0.000211 -0.000077 df H 13.303125 27.382665 22.189909 0.000338 0.000197 -0.000098 df H 10.152632 28.276110 21.329743 -0.000907 -0.000143 -0.000006 df H 12.371943 30.642600 22.344628 0.000195 0.000074 0.000046 df H 22.215304 32.712550 15.158092 0.000212 0.000255 -0.000205 df H 25.122166 32.450720 16.886877 0.000176 0.000044 -0.000068 df H 22.652216 34.480504 18.033118 0.000135 -0.000003 0.000518 df H 21.268184 32.239515 4.306569 -0.000129 0.000013 0.000166 df H 21.497319 28.849247 4.417286 -0.000058 -0.000136 0.000107 df H 24.162647 30.745706 5.265867 -0.000147 0.000047 -0.000105 df H 8.650743 29.754197 9.637599 0.000270 0.000094 -0.000029 df H 10.401840 32.503630 8.682275 -0.000234 -0.000277 -0.000024 df H 11.286017 30.801346 11.491690 -0.000337 -0.000304 -0.000479 df H 25.003077 20.763128 1.960096 0.000045 -0.000327 -0.000082 df H 22.197816 19.060389 2.849501 0.000130 0.000085 0.000053 df H 24.868430 19.091755 4.915607 0.000110 0.000253 -0.000145 df H 28.948203 30.706807 6.134007 -0.000034 0.000185 -0.000289 df H 30.386657 31.515959 9.098761 -0.000066 0.000230 0.000384 df H 27.031194 31.086040 8.928054 -0.000207 0.000262 0.000282 df H 33.523984 27.564929 17.525227 -0.000055 -0.000008 -0.000142 df H 32.436811 24.359837 17.754736 -0.000095 -0.000078 0.000023 df H 32.386746 26.386564 20.492767 0.000024 -0.000026 -0.000182 df H 19.603453 22.182087 23.715619 -0.000435 -0.000087 0.000066 df H 20.103919 24.625048 21.437108 -0.000002 0.000129 -0.000315 df H 21.808188 24.688097 24.378097 0.000093 0.000080 0.000237 df H 31.471789 21.614336 21.404504 0.000277 0.000257 -0.000003 df H 32.386130 18.485412 22.355645 0.000228 -0.000166 0.000038 df H 29.101190 19.343797 22.240343 -0.000172 -0.000353 0.000095 df H 28.962511 9.033468 15.086855 -0.000129 0.000113 0.000226 df H 27.424195 6.635141 16.931714 -0.000168 -0.000376 0.000091 df H 30.467270 7.820253 17.883766 -0.000131 0.000125 -0.000071 df H 26.474516 8.500207 5.229851 -0.000075 0.000201 -0.000009 df H 29.222685 10.206768 4.201234 -0.000015 -0.000050 0.000031 df H 26.195917 11.746051 4.330291 -0.000030 -0.000102 0.000040 df H 33.552186 22.415812 9.571099 -0.000166 0.000071 -0.000289 df H 34.969159 19.458502 8.672594 -0.000364 0.000006 0.000128 df H 33.070262 19.657079 11.483554 0.000200 0.000363 -0.000369 df H 17.486672 12.556366 2.054741 0.000055 -0.000142 -0.000180 df H 17.458881 15.898212 2.668976 -0.000007 -0.000030 -0.000221 df H 16.140743 13.762567 4.932145 -0.000345 -0.000120 0.000134 df H 24.118800 4.355285 6.090285 0.000273 -0.000088 0.000342 df H 24.093953 2.674001 9.031997 -0.000131 0.000269 -0.000126 df H 25.439999 5.785006 8.883452 -0.000086 -0.000009 -0.000062 df H 18.469652 3.502032 20.430871 -0.000273 0.000051 0.000169 df H 19.082288 1.838289 17.538628 -0.000075 -0.000263 -0.000133 df H 16.816116 4.360892 17.579501 -0.000016 0.000063 -0.000015 df H 23.116232 14.923332 21.582281 -0.000051 -0.000206 0.000171 df H 22.203594 13.380581 24.467523 -0.000132 0.000084 -0.000052 df H 21.142123 16.539151 23.801286 -0.000333 -0.000559 -0.000191 df binding energy -20.8423272Ha -567.14882eV -13079.019kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.3336899Ha Electrostatic = 3.2479351Ha Exchange-correlation = 7.3384148Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4009094Ha ===================== Total DFT-D energy = -18979.0247372Ha Total Energy Binding E Time Iter Ef -18979.024737Ha -20.8423272Ha 327.8m 14 Df binding energy extrapolated to T=0K -20.8423272 Ha -567.14882 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 351 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.792667 11.112647 9.354461 2 S 7.488794 11.448589 11.385323 3 Au 8.384825 9.943526 4.635652 4 S 7.228731 10.506784 2.566942 5 Au 9.550200 12.829991 7.023974 6 Au 11.587720 14.074286 8.510081 7 Au 7.244311 13.376384 5.528205 8 Au 7.762358 8.185265 6.983607 9 Au 5.660178 9.320384 8.453221 10 Au 8.496275 5.923567 5.500578 11 Au 12.363869 11.913232 7.033395 12 Au 14.447135 10.733824 8.415202 13 Au 11.649744 14.214940 5.673986 14 Au 14.331721 10.713849 5.562315 15 Au 7.162562 11.071578 6.989892 16 S 3.971842 8.365906 9.889679 17 S 16.160616 10.418398 4.007922 18 Au 12.703989 8.971141 7.038901 19 Au 11.543001 10.458924 9.379947 20 S 12.478340 11.403192 11.424018 21 Au 10.792680 11.455136 4.664553 22 S 11.895558 12.212569 2.630521 23 Au 12.723877 6.582341 8.517259 24 S 11.137240 16.292880 4.559970 25 S 11.575195 15.923716 10.054584 26 Au 10.493110 7.004647 7.008753 27 S 14.319281 5.637370 10.059153 28 Au 12.858897 6.488904 5.669774 29 S 14.897475 5.924400 4.505783 30 S 16.375110 9.824586 9.547040 31 Au 8.397345 5.769987 8.341757 32 S 6.646016 4.533369 9.453296 33 S 7.269731 4.506292 3.985607 34 S 6.621591 15.139201 4.006887 35 Au 9.596699 8.393177 9.351406 36 S 9.901625 7.113608 11.397969 37 Au 10.892351 8.619205 4.655635 38 S 11.000344 7.293214 2.614441 39 Au 7.122041 13.469233 8.369260 40 Au 5.543824 9.306868 5.602972 41 S 3.996996 7.830248 4.491185 42 S 6.926061 15.571257 9.535068 43 Au 5.276990 6.435146 9.596714 44 Au 5.623139 6.145157 4.334290 45 Au 9.257926 15.774985 9.708957 46 Au 8.863201 15.746898 4.359804 47 Au 15.374095 7.706250 9.710099 48 Au 15.565471 8.167783 4.318443 49 Au 10.966930 5.242619 3.769849 50 S 11.006804 3.074106 4.687586 51 Au 11.077786 3.335327 7.014585 52 Au 10.587843 5.178607 10.253123 53 S 11.222932 3.103377 9.341519 54 Au 13.691970 13.198878 3.781109 55 S 15.545338 14.329798 4.696327 56 Au 15.252226 14.260175 7.021327 57 Au 13.844585 12.939750 10.272576 58 S 15.330993 14.521242 9.347807 59 Au 5.454922 11.558011 3.701784 60 S 3.552698 12.616136 4.607679 61 Au 3.692946 12.383792 6.934148 62 Au 5.483981 11.832381 10.207590 63 S 3.387119 12.349174 9.258625 64 Au 10.006996 9.989933 7.001507 65 C 3.806216 8.345958 2.734952 66 C 6.849955 3.075744 5.064358 67 C 2.542045 8.243047 8.736853 68 C 7.129754 4.268519 11.210282 69 C 3.109416 14.125973 9.641687 70 C 2.125474 11.543335 4.181559 71 C 8.206186 11.886841 1.854314 72 C 7.287369 9.769891 12.101156 73 C 6.426137 15.269867 11.279478 74 C 12.207875 17.307319 9.018806 75 C 11.692542 16.203646 2.806600 76 C 5.569523 16.212380 5.067337 77 C 12.587404 10.688008 1.873848 78 C 15.271248 16.112168 4.334122 79 C 17.017633 13.915087 9.754824 80 C 11.116818 12.421258 12.118424 81 C 16.380241 10.376063 11.302146 82 C 15.164025 4.394095 8.995366 83 C 14.511675 5.472079 2.764340 84 C 17.632139 10.771222 5.054909 85 C 9.331669 7.416571 1.863180 86 C 12.676589 2.404675 4.311784 87 C 9.845495 1.946893 9.720341 88 C 11.434519 7.776091 12.160427 89 H 3.243488 7.555263 2.223099 90 H 4.778174 8.494809 2.254789 91 H 3.241808 9.284946 2.715875 92 H 6.561226 3.397863 6.070028 93 H 7.746431 2.445636 5.118480 94 H 6.030557 2.524035 4.588035 95 H 1.831246 7.513816 9.145038 96 H 2.859034 7.945147 7.731996 97 H 2.079929 9.237506 8.700750 98 H 7.948143 3.540596 11.228628 99 H 6.256899 3.872291 11.744244 100 H 7.464392 5.202184 11.672516 101 H 3.014632 14.221020 10.731151 102 H 2.171215 14.433444 9.161445 103 H 3.937433 14.742993 9.273851 104 H 2.260563 10.529089 4.572957 105 H 2.030257 11.525946 3.088475 106 H 1.228321 11.995433 4.623065 107 H 7.612470 12.349033 1.055614 108 H 9.130931 11.464456 1.440252 109 H 8.458297 12.629827 2.617919 110 H 8.251996 9.466713 12.526371 111 H 6.980977 9.045302 11.338948 112 H 6.528807 9.833226 12.891159 113 H 7.039711 14.490282 11.742394 114 H 5.372542 14.963073 11.287214 115 H 6.546951 16.215366 11.824268 116 H 11.755832 17.310736 8.021317 117 H 13.294078 17.172182 8.936150 118 H 11.987036 18.246297 9.542715 119 H 11.254638 17.060416 2.278938 120 H 11.375891 15.266364 2.337527 121 H 12.786322 16.269927 2.786577 122 H 4.577776 15.745243 5.099998 123 H 5.504417 17.200180 4.594462 124 H 5.972303 16.299370 6.081140 125 H 13.231058 10.987374 1.037238 126 H 11.746578 10.086324 1.507891 127 H 13.159806 10.102922 2.601227 128 H 15.318729 16.249342 3.245977 129 H 16.079926 16.677527 4.814857 130 H 14.304292 16.450024 4.724523 131 H 17.740129 14.586732 9.273951 132 H 17.164821 12.890670 9.395402 133 H 17.138328 13.963168 10.844306 134 H 10.373701 11.738255 12.549765 135 H 10.638536 13.031014 11.344029 136 H 11.540396 13.064379 12.900334 137 H 16.654153 11.437814 11.326776 138 H 17.138002 9.782059 11.830098 139 H 15.399687 10.236297 11.769083 140 H 15.326301 4.780305 7.983620 141 H 14.512259 3.511165 8.959877 142 H 16.122585 4.138300 9.463681 143 H 14.009711 4.498116 2.767518 144 H 15.463979 5.401189 2.223197 145 H 13.862282 6.215742 2.291491 146 H 17.755052 11.861937 5.064807 147 H 18.504882 10.296996 4.589339 148 H 17.500029 10.402078 6.076835 149 H 9.253549 6.644543 1.087322 150 H 9.238842 8.412972 1.412361 151 H 8.541313 7.282837 2.609979 152 H 12.763119 2.304718 3.222840 153 H 12.749971 1.415021 4.779527 154 H 13.462268 3.061293 4.700920 155 H 9.773719 1.853196 10.811551 156 H 10.097912 0.972780 9.281042 157 H 8.898706 2.307685 9.302671 158 H 12.232583 7.897087 11.420851 159 H 11.749636 7.080698 12.947656 160 H 11.187930 8.752142 12.595098 ---------------------------------------------------------------------- Energy is -20.842327153 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.829 4.544 Dihedral: 7 39 9 40 -5.059 -5.496 Dihedral: 40 9 31 10 5.483 5.258 Dihedral: 10 31 23 28 -5.017 -5.341 Dihedral: 28 23 12 14 5.212 4.829 Dihedral: 14 12 6 13 -4.817 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 351 -18979.0247372 -0.0000422 0.000907 0.017724 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623851Ha -20.4414412Ha 1.47E-02 327.9m 1 Ef -18978.616926Ha -20.4345160Ha 1.15E-02 327.9m 2 Ef -18978.624673Ha -20.4422631Ha 2.51E-03 328.0m 3 Ef -18978.623980Ha -20.4415697Ha 1.22E-03 328.0m 4 Ef -18978.623872Ha -20.4414622Ha 8.31E-04 328.1m 5 Ef -18978.623837Ha -20.4414268Ha 5.80E-04 328.1m 6 Ef -18978.623836Ha -20.4414257Ha 9.16E-05 328.2m 7 Ef -18978.623857Ha -20.4414469Ha 3.87E-05 328.2m 8 Ef -18978.623861Ha -20.4414511Ha 1.82E-05 328.3m 9 Ef -18978.623862Ha -20.4414524Ha 1.06E-05 328.3m 10 Ef -18978.623864Ha -20.4414540Ha 4.58E-06 328.4m 11 Ef -18978.623865Ha -20.4414548Ha 2.14E-06 328.4m 12 Ef -18978.623865Ha -20.4414553Ha 9.08E-07 328.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17010Ha -4.629eV Energy of Lowest Unoccupied Molecular Orbital: -0.11727Ha -3.191eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.612408 20.999895 17.674565 0.000310 -0.000103 -0.000305 df S 14.150754 21.632745 21.514219 0.000062 0.000306 0.000045 df Au 15.846270 18.791103 8.761541 -0.000166 -0.000170 -0.000177 df S 13.660602 19.856139 4.853130 0.000193 0.000166 -0.000191 df Au 18.044535 24.244600 13.271255 -0.000392 -0.000508 0.000295 df Au 21.898283 26.595556 16.081019 -0.000547 0.000035 0.000134 df Au 13.688607 25.278803 10.444474 0.001201 0.000427 0.000407 df Au 14.670177 15.469531 13.195434 -0.000121 0.000429 -0.000256 df Au 10.698526 17.613595 15.973847 0.000289 -0.000818 0.000018 df Au 16.052995 11.194803 10.394025 -0.001161 0.000459 -0.000310 df Au 23.360683 22.511925 13.292291 -0.000024 0.000043 0.000177 df Au 27.300906 20.285826 15.903943 -0.000559 0.001260 0.000131 df Au 22.011869 26.860723 10.720850 0.000979 -0.000120 0.000113 df Au 27.079843 20.247487 10.509109 0.000198 -0.001175 -0.000046 df Au 13.534963 20.922884 13.207667 0.000128 -0.000175 0.000077 df S 7.504700 15.807582 18.686619 0.000328 -0.000033 0.000336 df S 30.539913 19.688136 7.580405 -0.000158 -0.000112 -0.000115 df Au 24.005685 16.954840 13.302095 -0.000077 -0.000049 0.000108 df Au 21.810015 19.766094 17.726621 -0.000402 0.000249 0.000149 df S 23.580775 21.547357 21.587462 -0.000096 0.000028 0.000043 df Au 20.397143 21.645697 8.810412 0.000076 0.000189 -0.000371 df S 22.482511 23.079355 4.970309 0.000353 0.000430 0.000405 df Au 24.045392 12.441072 16.095968 0.000973 0.000244 0.000311 df S 21.046105 30.789176 8.615215 -0.000145 0.000130 0.000380 df S 21.873784 30.094044 18.996553 -0.000169 -0.000188 0.000054 df Au 19.826326 13.238054 13.248129 0.000236 0.000154 0.000351 df S 27.064061 10.653188 19.005559 -0.000120 0.000465 0.000090 df Au 24.296863 12.264368 10.713271 -0.000612 -0.000463 0.000230 df S 28.149737 11.196144 8.515966 -0.000170 -0.000061 -0.000472 df S 30.945709 18.566660 18.039024 0.000152 -0.000164 -0.000064 df Au 15.867598 10.905269 15.765858 0.000655 -0.000302 0.000190 df S 12.557621 8.565854 17.864282 -0.000213 0.000205 -0.000389 df S 13.736559 8.512318 7.535618 -0.000004 0.000319 0.000189 df S 12.508858 28.613928 7.572711 -0.000301 0.000144 0.000088 df Au 18.135209 15.862665 17.674057 0.000018 -0.000038 -0.000281 df S 18.712887 13.444775 21.540755 0.000129 0.000062 -0.000243 df Au 20.582424 16.285452 8.799609 0.000131 0.000274 0.000187 df S 20.785634 13.783441 4.941035 -0.000233 0.000164 0.000277 df Au 13.456905 25.455389 15.813308 -0.000917 -0.000454 -0.000079 df Au 10.477801 17.586532 10.587423 -0.000402 0.000827 -0.000169 df S 7.554775 14.797210 8.484835 -0.000154 -0.000337 0.000222 df S 13.087868 29.425109 18.019686 0.000181 -0.000285 0.000105 df Au 9.969907 12.158100 18.134380 -0.000175 -0.000156 0.000092 df Au 10.626488 11.610377 8.188448 0.000437 -0.000027 0.000454 df Au 17.494977 29.813997 18.343494 0.000210 -0.000161 -0.000207 df Au 16.747648 29.757535 8.240293 0.000431 -0.000025 -0.000047 df Au 29.056589 14.564658 18.347382 -0.000201 0.000182 0.000114 df Au 29.412842 15.434547 8.161687 0.000155 0.000284 -0.000155 df Au 20.721960 9.907930 7.122907 0.000012 -0.000267 -0.000091 df S 20.798214 5.809119 8.855439 -0.000010 0.000244 0.000091 df Au 20.932295 6.302853 13.253827 0.000120 0.000122 -0.000132 df Au 20.008821 9.788545 19.375960 0.000053 -0.000215 -0.000063 df S 21.207792 5.867506 17.651110 0.000055 0.000327 0.000160 df Au 25.876075 24.940638 7.147201 0.000159 -0.000159 -0.000127 df S 29.381045 27.075888 8.877559 0.000128 -0.000310 -0.000025 df Au 28.822798 26.950368 13.269799 0.000026 0.000154 -0.000278 df Au 26.160832 24.454557 19.413008 -0.000010 -0.000027 -0.000033 df S 28.969189 27.445869 17.668186 0.000535 0.000178 -0.000099 df Au 10.308707 21.841862 6.999420 -0.000110 -0.000067 -0.000216 df S 6.713651 23.843914 8.706785 -0.000473 -0.000338 0.000005 df Au 6.977754 23.403481 13.104073 -0.000082 0.000098 0.000051 df Au 10.361578 22.356432 19.288236 -0.000339 -0.000048 0.000079 df S 6.399439 23.333586 17.496407 -0.000021 -0.000495 0.000076 df Au 18.910805 18.878994 13.230592 -0.000105 -0.000180 -0.000311 df C 7.196038 15.772633 5.164829 -0.000122 0.000549 -0.000516 df C 12.942795 5.813127 9.577326 -0.000042 0.000181 0.000047 df C 4.806164 15.573688 16.503528 0.000163 -0.000134 0.000250 df C 13.473202 8.065478 21.183380 0.000153 -0.000233 0.000117 df C 5.874818 26.691381 18.222899 0.000021 0.000044 -0.000026 df C 4.015604 21.816430 7.901107 0.000108 0.000044 -0.000059 df C 15.506504 22.464480 3.504062 -0.000138 -0.000158 0.000049 df C 13.771711 18.460332 22.867848 -0.000018 -0.000606 0.000223 df C 12.146119 28.855311 21.316321 0.000049 -0.000045 -0.000205 df C 23.066203 32.707206 17.032758 -0.000088 0.000109 -0.000084 df C 22.093316 30.619185 5.303757 -0.000082 0.000153 0.000393 df C 10.528111 30.640039 9.585782 0.000120 0.000215 -0.000160 df C 23.787028 20.198434 3.538168 -0.000008 -0.000343 -0.000369 df C 28.863858 30.444140 8.188612 0.000035 -0.000049 -0.000150 df C 32.155096 26.297407 18.436798 -0.000046 0.000003 0.000015 df C 21.007854 23.472728 22.901237 0.000068 0.000042 -0.000034 df C 30.954312 19.608587 21.357098 -0.000187 -0.000039 -0.000060 df C 28.658585 8.307269 16.989421 -0.000221 -0.000116 0.000006 df C 27.423013 10.339756 5.225968 -0.000248 -0.000396 -0.000116 df C 33.319234 20.349371 9.563109 0.000733 0.000199 0.000157 df C 17.631766 14.014801 3.520820 0.000263 -0.000297 0.000123 df C 23.954344 4.544656 8.145908 0.000004 0.000036 -0.000285 df C 18.606376 3.682676 18.370528 0.000081 0.000102 0.000158 df C 21.610078 14.694640 22.981342 0.000603 0.000040 0.000387 df H 6.129539 14.279677 4.199230 0.000055 -0.000208 0.000417 df H 9.033508 16.048005 4.257251 -0.000022 -0.000292 0.000155 df H 6.133039 17.548792 5.127785 0.000243 -0.000052 0.000253 df H 12.392743 6.424577 11.476415 0.000097 -0.000109 -0.000198 df H 14.636765 4.621497 9.685392 0.000050 0.000010 -0.000020 df H 11.395145 4.767406 8.678785 0.000225 0.000213 -0.000034 df H 3.462545 14.194591 17.272669 -0.000160 0.000156 -0.000239 df H 5.409041 15.008950 14.605547 0.000055 0.000177 0.000091 df H 3.930513 17.452293 16.431129 -0.000113 0.000059 -0.000068 df H 15.018011 6.687347 21.217492 0.000214 0.000231 -0.000234 df H 11.823456 7.321772 22.197048 -0.000173 0.000058 0.000328 df H 14.111011 9.829741 22.054554 -0.000009 0.000005 -0.000268 df H 5.692778 26.868472 20.281522 0.000089 0.000055 0.000099 df H 4.103424 27.272643 17.312439 -0.000131 0.000289 -0.000236 df H 7.440607 27.858390 17.531567 0.000267 0.000171 -0.000091 df H 4.273047 19.899063 8.638259 -0.000042 -0.000011 0.000026 df H 3.834364 21.785726 5.835502 -0.000007 0.000028 0.000066 df H 2.321393 22.670565 8.738499 0.000091 0.000024 0.000097 df H 14.382964 23.335913 1.995121 0.000013 -0.000111 -0.000178 df H 17.253794 21.665699 2.721460 0.000310 0.000129 -0.000199 df H 15.982643 23.868795 4.946779 -0.000126 -0.000221 0.000375 df H 15.592834 17.888195 23.674324 -0.000188 0.000086 0.000057 df H 13.195688 17.091214 21.427171 -0.000008 0.000214 -0.000084 df H 12.336547 18.580017 24.358188 0.000251 0.000218 -0.000223 df H 13.306408 27.383213 22.191507 0.000275 0.000266 -0.000077 df H 10.155830 28.274711 21.332614 -0.000753 -0.000105 0.000011 df H 12.374180 30.641865 22.345195 0.000184 -0.000080 -0.000028 df H 22.209893 32.706162 15.148898 0.000204 0.000139 -0.000152 df H 25.118283 32.452786 16.874809 0.000002 0.000046 -0.000086 df H 22.647928 34.483530 18.017704 0.000189 -0.000120 0.000396 df H 21.273255 32.241087 4.303028 -0.000271 0.000245 -0.000098 df H 21.491776 28.849184 4.415606 0.000053 -0.000305 -0.000005 df H 24.161049 30.732872 5.266628 -0.000121 -0.000162 -0.000102 df H 8.653062 29.759262 9.646957 0.000308 0.000059 -0.000079 df H 10.405335 32.510246 8.700000 -0.000275 -0.000301 0.000103 df H 11.291357 30.797897 11.501948 -0.000303 -0.000229 -0.000291 df H 25.009548 20.764430 1.962812 -0.000017 -0.000394 0.000103 df H 22.198695 19.065067 2.839837 0.000260 0.000043 0.000081 df H 24.862604 19.086636 4.912133 0.000074 0.000263 -0.000294 df H 28.955794 30.700775 6.132110 0.000034 0.000198 -0.000277 df H 30.391755 31.513891 9.096142 -0.000032 0.000269 0.000339 df H 27.035914 31.083088 8.924879 -0.000277 0.000262 0.000343 df H 33.520974 27.566366 17.527735 -0.000020 0.000096 -0.000202 df H 32.431788 24.361115 17.756865 -0.000092 -0.000235 -0.000049 df H 32.383699 26.388517 20.495850 0.000022 0.000017 -0.000082 df H 19.603241 22.183264 23.717051 -0.000401 0.000006 0.000039 df H 20.104199 24.624936 21.438033 0.000015 0.000079 -0.000253 df H 21.809962 24.687426 24.377884 0.000054 -0.000005 0.000146 df H 31.468084 21.615291 21.402562 0.000158 0.000050 -0.000055 df H 32.386937 18.487511 22.354350 0.000083 -0.000118 -0.000034 df H 29.101666 19.342228 22.238959 -0.000096 -0.000327 0.000078 df H 28.963611 9.041907 15.079124 -0.000132 0.000136 0.000257 df H 27.430323 6.636686 16.918768 0.000020 -0.000414 0.000036 df H 30.471083 7.822796 17.871445 -0.000179 0.000082 -0.000103 df H 26.477688 8.498128 5.231974 0.000005 0.000329 0.000013 df H 29.223034 10.209194 4.203831 -0.000029 -0.000020 0.000058 df H 26.194061 11.743709 4.332685 -0.000020 -0.000065 0.000078 df H 33.553451 22.409752 9.587783 -0.000177 -0.000092 -0.000188 df H 34.969174 19.452970 8.686492 -0.000488 0.000085 0.000311 df H 33.065201 19.649529 11.492390 0.000215 0.000464 -0.000538 df H 17.484346 12.557487 2.053876 0.000011 -0.000010 -0.000044 df H 17.453396 15.898213 2.672147 -0.000030 -0.000213 -0.000105 df H 16.139988 13.759427 4.932505 -0.000159 -0.000077 -0.000012 df H 24.121060 4.358283 6.087906 0.000305 -0.000134 0.000259 df H 24.090543 2.673054 9.027767 -0.000151 0.000203 -0.000069 df H 25.438526 5.783699 8.886304 -0.000017 0.000044 0.000011 df H 18.470653 3.507165 20.432236 -0.000294 0.000015 -0.000014 df H 19.084327 1.841124 17.543052 -0.000079 -0.000195 -0.000076 df H 16.816686 4.361593 17.580856 0.000070 -0.000000 0.000039 df H 23.116650 14.922453 21.582591 -0.000186 -0.000256 0.000258 df H 22.206487 13.378810 24.466722 -0.000127 0.000125 -0.000146 df H 21.147330 16.538815 23.804311 -0.000247 -0.000655 -0.000234 df binding energy -20.8423678Ha -567.14992eV -13079.044kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.3518294Ha Electrostatic = 3.2658043Ha Exchange-correlation = 7.3386475Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4009124Ha ===================== Total DFT-D energy = -18979.0247778Ha Total Energy Binding E Time Iter Ef -18979.024778Ha -20.8423678Ha 328.7m 14 Df binding energy extrapolated to T=0K -20.8423678 Ha -567.14992 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 352 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.790908 11.112666 9.352977 2 S 7.488257 11.447556 11.384834 3 Au 8.385485 9.943824 4.636408 4 S 7.228879 10.507416 2.568166 5 Au 9.548757 12.829690 7.022846 6 Au 11.588072 14.073762 8.509709 7 Au 7.243699 13.376966 5.526978 8 Au 7.763123 8.186123 6.982723 9 Au 5.661416 9.320713 8.452996 10 Au 8.494879 5.924035 5.500281 11 Au 12.361941 11.912798 7.033978 12 Au 14.447017 10.734797 8.416004 13 Au 11.648179 14.214082 5.673229 14 Au 14.330036 10.714509 5.561181 15 Au 7.162394 11.071914 6.989196 16 S 3.971316 8.365012 9.888533 17 S 16.161026 10.418513 4.011378 18 Au 12.703262 8.972115 7.039165 19 Au 11.541363 10.459767 9.380524 20 S 12.478409 11.402370 11.423593 21 Au 10.793703 11.454410 4.662269 22 S 11.897232 12.213069 2.630174 23 Au 12.724273 6.583532 8.517619 24 S 11.137119 16.292930 4.558976 25 S 11.575108 15.925082 10.052543 26 Au 10.491640 7.005277 7.010608 27 S 14.321684 5.637424 10.057309 28 Au 12.857346 6.490024 5.669219 29 S 14.896200 5.924744 4.506455 30 S 16.375764 9.825053 9.545840 31 Au 8.396771 5.770820 8.342933 32 S 6.645207 4.532855 9.453371 33 S 7.269074 4.504525 3.987677 34 S 6.619402 15.141839 4.007306 35 Au 9.596740 8.394161 9.352708 36 S 9.902434 7.114668 11.398876 37 Au 10.891750 8.617890 4.656552 38 S 10.999284 7.293883 2.614683 39 Au 7.121088 13.470412 8.368042 40 Au 5.544614 9.306392 5.602623 41 S 3.997815 7.830346 4.489981 42 S 6.925802 15.571097 9.535607 43 Au 5.275847 6.433789 9.596300 44 Au 5.623295 6.143947 4.333140 45 Au 9.257943 15.776888 9.706959 46 Au 8.862474 15.747010 4.360575 47 Au 15.376084 7.707285 9.709017 48 Au 15.564605 8.167610 4.318979 49 Au 10.965589 5.243051 3.769280 50 S 11.005941 3.074054 4.686096 51 Au 11.076894 3.335326 7.013623 52 Au 10.588212 5.179875 10.253316 53 S 11.222680 3.104950 9.340565 54 Au 13.693029 13.198017 3.782136 55 S 15.547780 14.327943 4.697802 56 Au 15.252368 14.261520 7.022075 57 Au 13.843716 12.940794 10.272921 58 S 15.329835 14.523728 9.349601 59 Au 5.455133 11.558215 3.703934 60 S 3.552711 12.617656 4.607432 61 Au 3.692469 12.384589 6.934377 62 Au 5.483111 11.830515 10.206895 63 S 3.386437 12.347602 9.258700 64 Au 10.007167 9.990333 7.001328 65 C 3.807979 8.346518 2.733110 66 C 6.849032 3.076174 5.068102 67 C 2.543312 8.241241 8.733291 68 C 7.129712 4.268067 11.209762 69 C 3.108820 14.124471 9.643143 70 C 2.124966 11.544757 4.181086 71 C 8.205689 11.887691 1.854270 72 C 7.287676 9.768787 12.101144 73 C 6.427449 15.269573 11.280111 74 C 12.206109 17.307908 9.013348 75 C 11.691279 16.202975 2.806628 76 C 5.571236 16.214010 5.072577 77 C 12.587553 10.688551 1.872318 78 C 15.274096 16.110345 4.333227 79 C 17.015744 13.915989 9.756333 80 C 11.116878 12.421233 12.118813 81 C 16.380317 10.376417 11.301690 82 C 15.165470 4.396017 8.990415 83 C 14.511634 5.471563 2.765463 84 C 17.631780 10.768423 5.060579 85 C 9.330329 7.416313 1.863138 86 C 12.676093 2.404928 4.310629 87 C 9.846070 1.948788 9.721265 88 C 11.435561 7.776069 12.161202 89 H 3.243613 7.556480 2.222137 90 H 4.780327 8.492238 2.252840 91 H 3.245465 9.286421 2.713507 92 H 6.557957 3.399740 6.073058 93 H 7.745442 2.445591 5.125289 94 H 6.030051 2.522802 4.592615 95 H 1.832300 7.511454 9.140303 96 H 2.862341 7.942394 7.728922 97 H 2.079938 9.235356 8.694979 98 H 7.947189 3.538792 11.227813 99 H 6.256703 3.874515 11.746172 100 H 7.467225 5.201675 11.670767 101 H 3.012489 14.218183 10.732519 102 H 2.171438 14.432061 9.161348 103 H 3.937399 14.742025 9.277306 104 H 2.261199 10.530130 4.571170 105 H 2.029058 11.528510 3.088015 106 H 1.228429 11.996746 4.624215 107 H 7.611137 12.348833 1.055773 108 H 9.130314 11.464994 1.440135 109 H 8.457650 12.630822 2.617723 110 H 8.251372 9.466025 12.527913 111 H 6.982858 9.044281 11.338771 112 H 6.528219 9.832121 12.889798 113 H 7.041448 14.490572 11.743240 114 H 5.374234 14.962333 11.288733 115 H 6.548134 16.214977 11.824568 116 H 11.752969 17.307355 8.016452 117 H 13.292023 17.173275 8.929764 118 H 11.984768 18.247898 9.534558 119 H 11.257322 17.061248 2.277064 120 H 11.372958 15.266331 2.336638 121 H 12.785476 16.263135 2.786980 122 H 4.579003 15.747923 5.104950 123 H 5.506266 17.203681 4.603842 124 H 5.975129 16.297545 6.086569 125 H 13.234483 10.988063 1.038675 126 H 11.747044 10.088799 1.502777 127 H 13.156724 10.100213 2.599389 128 H 15.322746 16.246151 3.244973 129 H 16.082624 16.676433 4.813471 130 H 14.306790 16.448462 4.722842 131 H 17.738535 14.587493 9.275278 132 H 17.162163 12.891347 9.396528 133 H 17.136716 13.964202 10.845937 134 H 10.373588 11.738878 12.550523 135 H 10.638684 13.030955 11.344518 136 H 11.541335 13.064023 12.900221 137 H 16.652193 11.438319 11.325748 138 H 17.138429 9.783169 11.829413 139 H 15.399938 10.235466 11.768350 140 H 15.326883 4.784771 7.979529 141 H 14.515502 3.511983 8.953027 142 H 16.124603 4.139645 9.457161 143 H 14.011389 4.497015 2.768642 144 H 15.464163 5.402473 2.224572 145 H 13.861300 6.214503 2.292758 146 H 17.755721 11.858730 5.073636 147 H 18.504890 10.294068 4.596694 148 H 17.497351 10.398083 6.081511 149 H 9.252317 6.645136 1.086865 150 H 9.235940 8.412972 1.414039 151 H 8.540914 7.281175 2.610169 152 H 12.764315 2.306304 3.221581 153 H 12.748166 1.414519 4.777289 154 H 13.461488 3.060602 4.702430 155 H 9.774249 1.855912 10.812274 156 H 10.098991 0.974281 9.283383 157 H 8.899007 2.308056 9.303388 158 H 12.232804 7.896622 11.421015 159 H 11.751167 7.079762 12.947232 160 H 11.190685 8.751964 12.596699 ---------------------------------------------------------------------- Energy is -20.842367758 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.839 4.544 Dihedral: 7 39 9 40 -5.073 -5.496 Dihedral: 40 9 31 10 5.481 5.258 Dihedral: 10 31 23 28 -5.005 -5.341 Dihedral: 28 23 12 14 5.201 4.829 Dihedral: 14 12 6 13 -4.810 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 352 -18979.0247778 -0.0000406 0.000753 0.014344 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623928Ha -20.4415176Ha 1.47E-02 328.8m 1 Ef -18978.616979Ha -20.4345689Ha 1.15E-02 328.8m 2 Ef -18978.624732Ha -20.4423221Ha 2.51E-03 328.9m 3 Ef -18978.624034Ha -20.4416243Ha 1.22E-03 328.9m 4 Ef -18978.623928Ha -20.4415178Ha 8.30E-04 329.0m 5 Ef -18978.623893Ha -20.4414825Ha 5.81E-04 329.0m 6 Ef -18978.623891Ha -20.4414814Ha 9.15E-05 329.1m 7 Ef -18978.623913Ha -20.4415026Ha 3.87E-05 329.1m 8 Ef -18978.623917Ha -20.4415067Ha 1.83E-05 329.2m 9 Ef -18978.623918Ha -20.4415081Ha 1.06E-05 329.2m 10 Ef -18978.623920Ha -20.4415096Ha 4.63E-06 329.3m 11 Ef -18978.623921Ha -20.4415105Ha 2.16E-06 329.3m 12 Ef -18978.623921Ha -20.4415110Ha 9.14E-07 329.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17012Ha -4.629eV Energy of Lowest Unoccupied Molecular Orbital: -0.11732Ha -3.192eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.609130 21.001426 17.671939 0.000215 -0.000112 -0.000375 df S 14.150368 21.632413 21.513237 0.000019 0.000209 0.000045 df Au 15.847437 18.790554 8.763279 -0.000158 -0.000188 -0.000075 df S 13.659623 19.855117 4.856018 0.000121 0.000092 -0.000141 df Au 18.042499 24.245871 13.268196 -0.000395 -0.000539 0.000237 df Au 21.898238 26.594830 16.081214 -0.000471 -0.000056 0.000097 df Au 13.686977 25.280457 10.441139 0.001181 0.000458 0.000374 df Au 14.671938 15.470709 13.194230 -0.000074 0.000476 -0.000329 df Au 10.701287 17.614691 15.973277 0.000504 -0.000681 -0.000126 df Au 16.051078 11.195582 10.393292 -0.001211 0.000474 -0.000368 df Au 23.356937 22.511285 13.293672 -0.000220 0.000110 0.000275 df Au 27.301771 20.286760 15.904710 -0.000373 0.001222 0.000330 df Au 22.009855 26.860231 10.720428 0.000948 -0.000176 0.000140 df Au 27.076943 20.248875 10.507246 0.000306 -0.001203 -0.000283 df Au 13.534767 20.924144 13.205857 0.000171 -0.000303 0.000119 df S 7.503048 15.806122 18.684482 0.000140 -0.000097 0.000459 df S 30.540449 19.689354 7.585985 -0.000195 0.000012 0.000096 df Au 24.004119 16.956655 13.302290 -0.000149 -0.000005 0.000099 df Au 21.808287 19.766892 17.727364 -0.000400 0.000247 0.000176 df S 23.582703 21.544046 21.586114 0.000071 -0.000185 -0.000103 df Au 20.397875 21.644349 8.806983 0.000084 0.000221 -0.000469 df S 22.483277 23.080612 4.969012 0.000398 0.000343 0.000333 df Au 24.045795 12.442777 16.095960 0.000931 0.000275 0.000298 df S 21.046359 30.789286 8.612916 0.000185 0.000160 -0.000005 df S 21.873725 30.096684 18.994452 -0.000124 -0.000344 0.000169 df Au 19.822947 13.239849 13.251824 0.000037 0.000204 0.000441 df S 27.068577 10.652823 19.002932 -0.000036 0.000323 0.000161 df Au 24.293167 12.265658 10.712093 -0.000563 -0.000478 0.000093 df S 28.147610 11.197465 8.518040 -0.000179 0.000010 -0.000516 df S 30.946795 18.567190 18.036434 0.000063 -0.000342 -0.000276 df Au 15.866978 10.906178 15.766850 0.000790 -0.000249 0.000161 df S 12.556976 8.564634 17.864625 -0.000191 0.000182 -0.000146 df S 13.735045 8.508810 7.538095 -0.000120 0.000267 0.000292 df S 12.504892 28.618612 7.572112 -0.000428 0.000028 -0.000128 df Au 18.134522 15.865495 17.677150 0.000058 -0.000008 -0.000235 df S 18.712488 13.446586 21.542686 0.000250 0.000079 -0.000247 df Au 20.581567 16.282220 8.801304 0.000112 0.000158 0.000194 df S 20.785644 13.784752 4.940733 -0.000105 0.000136 0.000452 df Au 13.454212 25.457876 15.810211 -0.000933 -0.000372 -0.000108 df Au 10.478723 17.586108 10.587330 -0.000347 0.000870 -0.000154 df S 7.556123 14.797690 8.483087 -0.000205 -0.000307 0.000365 df S 13.086894 29.425126 18.019939 0.000100 -0.000334 0.000157 df Au 9.967860 12.155791 18.133429 -0.000198 -0.000252 0.000059 df Au 10.626045 11.608000 8.186061 0.000525 -0.000126 0.000382 df Au 17.494631 29.818231 18.340532 0.000238 -0.000046 -0.000279 df Au 16.745698 29.758159 8.240974 0.000325 -0.000045 0.000054 df Au 29.060510 14.566105 18.345455 -0.000043 0.000443 0.000123 df Au 29.410502 15.434697 8.162909 0.000110 0.000110 -0.000182 df Au 20.719673 9.909485 7.121679 -0.000060 -0.000111 -0.000132 df S 20.796456 5.808915 8.852373 0.000026 0.000182 0.000015 df Au 20.930231 6.302579 13.252015 0.000135 0.000110 0.000017 df Au 20.008820 9.791405 19.376145 0.000015 -0.000155 0.000004 df S 21.207673 5.870262 17.648770 -0.000031 0.000146 0.000065 df Au 25.876244 24.939820 7.149454 0.000042 -0.000151 -0.000133 df S 29.385055 27.072184 8.879967 0.000266 -0.000296 0.000092 df Au 28.822870 26.952095 13.271112 0.000039 0.000158 -0.000517 df Au 26.160108 24.455802 19.413821 0.000007 0.000035 -0.000016 df S 28.966224 27.450173 17.671534 0.000494 0.000215 0.000090 df Au 10.309031 21.841931 7.003727 -0.000146 -0.000113 -0.000085 df S 6.714672 23.847483 8.706894 -0.000219 -0.000185 -0.000056 df Au 6.977234 23.404553 13.104938 -0.000075 0.000101 0.000157 df Au 10.360750 22.353714 19.287019 -0.000399 -0.000087 0.000051 df S 6.398348 23.330661 17.496737 -0.000023 -0.000480 0.000071 df Au 18.911324 18.880886 13.230948 -0.000064 -0.000145 -0.000300 df C 7.199159 15.773070 5.162408 -0.000086 0.000546 -0.000515 df C 12.940666 5.813244 9.582184 0.000159 0.000465 -0.000368 df C 4.806897 15.570833 16.498916 0.000183 -0.000080 0.000398 df C 13.473569 8.064170 21.181816 -0.000040 -0.000240 -0.000264 df C 5.873260 26.687727 18.225734 -0.000045 0.000092 0.000035 df C 4.014713 21.819614 7.900460 -0.000127 -0.000070 -0.000108 df C 15.504557 22.463463 3.502998 -0.000001 0.000088 -0.000122 df C 13.772876 18.461108 22.868284 0.000046 -0.000526 0.000180 df C 12.147950 28.855019 21.316888 -0.000120 -0.000007 -0.000131 df C 23.063738 32.708586 17.025734 0.000069 0.000455 -0.000069 df C 22.092621 30.618279 5.304033 -0.000281 0.000288 0.000801 df C 10.530325 30.643253 9.593466 0.000186 0.000167 -0.000312 df C 23.786806 20.201272 3.535189 -0.000096 -0.000118 -0.000300 df C 28.868912 30.439873 8.186613 0.000000 0.000060 -0.000136 df C 32.151736 26.299826 18.439769 -0.000108 0.000004 0.000009 df C 21.009879 23.470353 22.902627 -0.000180 0.000183 0.000129 df C 30.954296 19.609509 21.355576 0.000012 0.000050 0.000243 df C 28.662404 8.310280 16.983183 -0.000344 -0.000095 0.000020 df C 27.423269 10.339013 5.228550 -0.000239 -0.000342 -0.000079 df C 33.318329 20.344404 9.571229 0.000623 0.000118 -0.000089 df C 17.631137 14.015385 3.519363 -0.000002 -0.000251 -0.000115 df C 23.953024 4.544548 8.143766 -0.000049 0.000078 -0.000290 df C 18.608101 3.686265 18.372498 0.000104 0.000175 0.000229 df C 21.609493 14.694844 22.982818 0.000261 0.000017 0.000280 df H 6.130396 14.281916 4.196988 0.000069 -0.000092 0.000421 df H 9.036728 16.045468 4.254018 -0.000031 -0.000322 0.000098 df H 6.137655 17.550040 5.123418 0.000203 -0.000118 0.000181 df H 12.385698 6.426448 11.480254 -0.000054 -0.000081 0.000042 df H 14.634415 4.620737 9.695707 0.000173 -0.000160 0.000030 df H 11.393793 4.764971 8.684373 0.000110 0.000148 0.000005 df H 3.463936 14.191189 17.268215 -0.000106 0.000116 -0.000242 df H 5.411752 15.002965 14.602060 0.000080 0.000091 -0.000017 df H 3.929591 17.448953 16.422900 -0.000199 0.000162 -0.000095 df H 15.016185 6.682601 21.215532 0.000384 0.000119 -0.000237 df H 11.823410 7.324936 22.199025 -0.000287 0.000033 0.000422 df H 14.116964 9.827598 22.051964 0.000087 0.000153 -0.000195 df H 5.688099 26.862878 20.283946 0.000123 0.000052 0.000005 df H 4.103595 27.268778 17.312376 -0.000053 0.000208 -0.000243 df H 7.440123 27.855376 17.538133 0.000268 0.000163 -0.000052 df H 4.275144 19.901387 8.634843 0.000050 -0.000096 0.000004 df H 3.832556 21.791047 5.834761 0.000003 -0.000011 0.000016 df H 2.321307 22.673294 8.740622 0.000013 0.000124 0.000147 df H 14.379298 23.331030 1.993697 0.000047 -0.000204 -0.000062 df H 17.251479 21.663593 2.721419 0.000234 0.000120 -0.000159 df H 15.979800 23.869570 4.943933 -0.000157 -0.000267 0.000341 df H 15.592340 17.889144 23.678243 -0.000293 0.000015 0.000073 df H 13.199746 17.090730 21.428063 0.000037 0.000281 -0.000015 df H 12.335730 18.580348 24.356481 0.000311 0.000202 -0.000265 df H 13.307506 27.383483 22.193034 0.000099 0.000363 -0.000063 df H 10.159045 28.273786 21.334580 -0.000347 -0.000036 0.000040 df H 12.375752 30.641348 22.344775 0.000157 -0.000282 -0.000150 df H 22.205514 32.701194 15.143131 0.000195 0.000056 -0.000024 df H 25.115196 32.454936 16.866571 -0.000198 0.000043 -0.000085 df H 22.644221 34.486733 18.005542 0.000231 -0.000239 0.000234 df H 21.279872 32.242519 4.300485 -0.000310 0.000315 -0.000228 df H 21.489024 28.849950 4.414246 0.000211 -0.000255 0.000006 df H 24.160656 30.722449 5.268844 -0.000212 -0.000335 -0.000075 df H 8.654015 29.764550 9.653841 0.000245 -0.000009 -0.000135 df H 10.408736 32.516532 8.713724 -0.000282 -0.000234 0.000172 df H 11.295381 30.796775 11.510122 -0.000244 -0.000094 -0.000041 df H 25.016580 20.768383 1.966255 -0.000054 -0.000426 0.000196 df H 22.199247 19.072376 2.827488 0.000291 -0.000016 0.000063 df H 24.855082 19.081653 4.908582 0.000102 0.000189 -0.000378 df H 28.962618 30.693745 6.130101 0.000078 0.000200 -0.000180 df H 30.396397 31.511064 9.092748 -0.000027 0.000245 0.000236 df H 27.039981 31.077842 8.920732 -0.000276 0.000143 0.000323 df H 33.518485 27.568870 17.531500 0.000039 0.000164 -0.000234 df H 32.427003 24.363565 17.758203 -0.000112 -0.000353 -0.000108 df H 32.380378 26.389784 20.499147 0.000027 0.000039 0.000012 df H 19.605250 22.181980 23.718420 -0.000281 0.000191 -0.000052 df H 20.106106 24.622820 21.440220 0.000034 -0.000014 -0.000165 df H 21.813882 24.683502 24.378815 0.000010 -0.000121 0.000040 df H 31.463744 21.616560 21.399592 0.000017 -0.000182 -0.000093 df H 32.387812 18.490618 22.352454 -0.000105 -0.000019 -0.000143 df H 29.102135 19.341513 22.237364 -0.000010 -0.000260 0.000067 df H 28.966620 9.047268 15.073946 -0.000147 0.000085 0.000345 df H 27.436823 6.638328 16.909914 0.000196 -0.000354 -0.000002 df H 30.475329 7.825050 17.863504 -0.000258 0.000057 -0.000140 df H 26.481568 8.495504 5.235175 0.000030 0.000285 0.000034 df H 29.223673 10.211061 4.206853 -0.000042 -0.000029 0.000073 df H 26.192213 11.740954 4.334981 -0.000020 -0.000037 0.000097 df H 33.555813 22.404369 9.602127 -0.000121 -0.000093 -0.000106 df H 34.968951 19.448288 8.695846 -0.000475 0.000116 0.000399 df H 33.062415 19.641517 11.499149 0.000241 0.000504 -0.000554 df H 17.485084 12.560175 2.050908 0.000006 0.000085 0.000083 df H 17.449782 15.899782 2.675302 -0.000049 -0.000407 0.000023 df H 16.141471 13.755949 4.931582 0.000043 -0.000038 -0.000131 df H 24.121994 4.360982 6.085071 0.000289 -0.000175 0.000031 df H 24.086976 2.671373 9.023684 -0.000157 0.000075 0.000023 df H 25.436370 5.782251 8.889368 0.000059 0.000144 0.000131 df H 18.474236 3.511667 20.433974 -0.000255 -0.000032 -0.000163 df H 19.086267 1.844326 17.547118 -0.000108 -0.000046 0.000021 df H 16.817662 4.362738 17.583023 0.000135 -0.000045 0.000033 df H 23.115400 14.922523 21.583000 -0.000145 -0.000273 0.000218 df H 22.207818 13.376703 24.465986 -0.000042 0.000022 -0.000086 df H 21.150909 16.539326 23.808605 -0.000170 -0.000497 -0.000153 df binding energy -20.8424063Ha -567.15097eV -13079.069kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.3604099Ha Electrostatic = 3.2741626Ha Exchange-correlation = 7.3388140Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4008953Ha ===================== Total DFT-D energy = -18979.0248164Ha Total Energy Binding E Time Iter Ef -18979.024816Ha -20.8424063Ha 329.6m 14 Df binding energy extrapolated to T=0K -20.8424063 Ha -567.15097 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 353 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.789173 11.113476 9.351587 2 S 7.488052 11.447380 11.384315 3 Au 8.386102 9.943533 4.637328 4 S 7.228361 10.506876 2.569694 5 Au 9.547679 12.830362 7.021227 6 Au 11.588049 14.073378 8.509812 7 Au 7.242836 13.377842 5.525213 8 Au 7.764055 8.186746 6.982086 9 Au 5.662877 9.321293 8.452694 10 Au 8.493865 5.924447 5.499893 11 Au 12.359959 11.912459 7.034708 12 Au 14.447475 10.735291 8.416410 13 Au 11.647114 14.213822 5.673006 14 Au 14.328501 10.715243 5.560195 15 Au 7.162290 11.072580 6.988238 16 S 3.970442 8.364240 9.887402 17 S 16.161309 10.419158 4.014330 18 Au 12.702433 8.973075 7.039269 19 Au 11.540449 10.460189 9.380917 20 S 12.479429 11.400618 11.422880 21 Au 10.794091 11.453696 4.660455 22 S 11.897638 12.213734 2.629488 23 Au 12.724487 6.584434 8.517615 24 S 11.137253 16.292988 4.557759 25 S 11.575077 15.926479 10.051431 26 Au 10.489852 7.006227 7.012563 27 S 14.324074 5.637231 10.055919 28 Au 12.855390 6.490707 5.668596 29 S 14.895074 5.925443 4.507553 30 S 16.376338 9.825334 9.544470 31 Au 8.396443 5.771301 8.343458 32 S 6.644865 4.532209 9.453552 33 S 7.268273 4.502668 3.988988 34 S 6.617304 15.144318 4.006989 35 Au 9.596376 8.395658 9.354345 36 S 9.902222 7.115627 11.399899 37 Au 10.891296 8.616180 4.657450 38 S 10.999289 7.294576 2.614523 39 Au 7.119663 13.471728 8.366403 40 Au 5.545102 9.306168 5.602574 41 S 3.998528 7.830600 4.489056 42 S 6.925286 15.571106 9.535741 43 Au 5.274765 6.432568 9.595797 44 Au 5.623061 6.142689 4.331877 45 Au 9.257760 15.779128 9.705391 46 Au 8.861442 15.747340 4.360935 47 Au 15.378160 7.708051 9.707997 48 Au 15.563368 8.167690 4.319625 49 Au 10.964379 5.243874 3.768630 50 S 11.005011 3.073945 4.684474 51 Au 11.075801 3.335181 7.012664 52 Au 10.588211 5.181389 10.253415 53 S 11.222617 3.106409 9.339327 54 Au 13.693119 13.197584 3.783328 55 S 15.549901 14.325983 4.699076 56 Au 15.252406 14.262435 7.022770 57 Au 13.843333 12.941453 10.273352 58 S 15.328266 14.526006 9.351373 59 Au 5.455304 11.558252 3.706213 60 S 3.553251 12.619545 4.607490 61 Au 3.692193 12.385156 6.934835 62 Au 5.482673 11.829076 10.206251 63 S 3.385860 12.346054 9.258875 64 Au 10.007442 9.991335 7.001516 65 C 3.809631 8.346749 2.731829 66 C 6.847905 3.076236 5.070673 67 C 2.543700 8.239730 8.730850 68 C 7.129906 4.267375 11.208934 69 C 3.107995 14.122537 9.644643 70 C 2.124495 11.546443 4.180743 71 C 8.204658 11.887153 1.853707 72 C 7.288292 9.769198 12.101374 73 C 6.428418 15.269419 11.280412 74 C 12.204805 17.308638 9.009631 75 C 11.690912 16.202495 2.806773 76 C 5.572408 16.215711 5.076644 77 C 12.587435 10.690053 1.870742 78 C 15.276771 16.108087 4.332169 79 C 17.013966 13.917268 9.757905 80 C 11.117949 12.419976 12.119548 81 C 16.380308 10.376905 11.300884 82 C 15.167491 4.397611 8.987114 83 C 14.511769 5.471170 2.766830 84 C 17.631300 10.765795 5.064876 85 C 9.329996 7.416622 1.862367 86 C 12.675395 2.404871 4.309495 87 C 9.846983 1.950687 9.722307 88 C 11.435251 7.776177 12.161984 89 H 3.244066 7.557665 2.220951 90 H 4.782030 8.490896 2.251130 91 H 3.247907 9.287081 2.711196 92 H 6.554229 3.400730 6.075089 93 H 7.744199 2.445189 5.130747 94 H 6.029336 2.521514 4.595573 95 H 1.833036 7.509654 9.137946 96 H 2.863776 7.939227 7.727077 97 H 2.079450 9.233588 8.690624 98 H 7.946223 3.536280 11.226776 99 H 6.256679 3.876189 11.747218 100 H 7.470376 5.200541 11.669397 101 H 3.010013 14.215223 10.733802 102 H 2.171529 14.430016 9.161315 103 H 3.937143 14.740430 9.280780 104 H 2.262309 10.531361 4.569362 105 H 2.028102 11.531325 3.087622 106 H 1.228383 11.998191 4.625338 107 H 7.609197 12.346249 1.055019 108 H 9.129089 11.463880 1.440113 109 H 8.456146 12.631232 2.616217 110 H 8.251111 9.466527 12.529987 111 H 6.985005 9.044025 11.339242 112 H 6.527787 9.832297 12.888895 113 H 7.042029 14.490715 11.744048 114 H 5.375935 14.961843 11.289774 115 H 6.548966 16.214703 11.824346 116 H 11.750652 17.304727 8.013400 117 H 13.290389 17.174413 8.925405 118 H 11.982806 18.249593 9.528122 119 H 11.260823 17.062006 2.275719 120 H 11.371502 15.266736 2.335919 121 H 12.785269 16.257620 2.788152 122 H 4.579507 15.750721 5.108592 123 H 5.508066 17.207008 4.611104 124 H 5.977258 16.296951 6.090894 125 H 13.238204 10.990155 1.040497 126 H 11.747336 10.092667 1.496242 127 H 13.152743 10.097576 2.597510 128 H 15.326357 16.242431 3.243910 129 H 16.085080 16.674937 4.811675 130 H 14.308941 16.445686 4.720648 131 H 17.737218 14.588818 9.277270 132 H 17.159631 12.892644 9.397236 133 H 17.134958 13.964872 10.847681 134 H 10.374651 11.738199 12.551247 135 H 10.639693 13.029835 11.345676 136 H 11.543409 13.061947 12.900713 137 H 16.649896 11.438991 11.324176 138 H 17.138892 9.784814 11.828409 139 H 15.400186 10.235088 11.767506 140 H 15.328475 4.787608 7.976789 141 H 14.518942 3.512852 8.948341 142 H 16.126850 4.140838 9.452959 143 H 14.013442 4.495627 2.770335 144 H 15.464502 5.403461 2.226171 145 H 13.860322 6.213045 2.293973 146 H 17.756972 11.855882 5.081227 147 H 18.504772 10.291591 4.601644 148 H 17.495876 10.393843 6.085088 149 H 9.252708 6.646558 1.085294 150 H 9.234027 8.413802 1.415709 151 H 8.541698 7.279335 2.609681 152 H 12.764810 2.307732 3.220081 153 H 12.746279 1.413630 4.775128 154 H 13.460347 3.059835 4.704051 155 H 9.776145 1.858294 10.813193 156 H 10.100017 0.975975 9.285535 157 H 8.899523 2.308661 9.304535 158 H 12.232143 7.896659 11.421232 159 H 11.751871 7.078646 12.946842 160 H 11.192579 8.752234 12.598971 ---------------------------------------------------------------------- Energy is -20.842406330 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.854 4.544 Dihedral: 7 39 9 40 -5.100 -5.496 Dihedral: 40 9 31 10 5.493 5.258 Dihedral: 10 31 23 28 -5.001 -5.341 Dihedral: 28 23 12 14 5.199 4.829 Dihedral: 14 12 6 13 -4.821 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 353 -18979.0248164 -0.0000386 0.000801 0.016907 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623967Ha -20.4415572Ha 1.47E-02 329.7m 1 Ef -18978.617013Ha -20.4346026Ha 1.15E-02 329.7m 2 Ef -18978.624780Ha -20.4423696Ha 2.52E-03 329.8m 3 Ef -18978.624077Ha -20.4416666Ha 1.22E-03 329.8m 4 Ef -18978.623970Ha -20.4415597Ha 8.36E-04 329.9m 5 Ef -18978.623933Ha -20.4415230Ha 5.81E-04 329.9m 6 Ef -18978.623931Ha -20.4415213Ha 9.14E-05 330.0m 7 Ef -18978.623952Ha -20.4415424Ha 3.87E-05 330.0m 8 Ef -18978.623957Ha -20.4415466Ha 1.83E-05 330.1m 9 Ef -18978.623958Ha -20.4415480Ha 1.06E-05 330.1m 10 Ef -18978.623960Ha -20.4415495Ha 4.94E-06 330.2m 11 Ef -18978.623960Ha -20.4415504Ha 2.25E-06 330.2m 12 Ef -18978.623961Ha -20.4415509Ha 9.39E-07 330.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17013Ha -4.630eV Energy of Lowest Unoccupied Molecular Orbital: -0.11736Ha -3.194eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.605453 21.003343 17.669563 0.000040 -0.000085 -0.000382 df S 14.149716 21.631332 21.511786 -0.000027 0.000004 0.000045 df Au 15.848077 18.789825 8.765712 -0.000167 -0.000200 0.000014 df S 13.658760 19.854755 4.859172 0.000037 0.000026 -0.000122 df Au 18.041126 24.247997 13.264768 -0.000302 -0.000521 0.000165 df Au 21.896868 26.594858 16.081269 -0.000442 -0.000124 0.000058 df Au 13.685015 25.282508 10.437423 0.001133 0.000529 0.000282 df Au 14.673698 15.471313 13.194343 -0.000005 0.000452 -0.000342 df Au 10.703715 17.615222 15.973041 0.000702 -0.000577 -0.000248 df Au 16.049833 11.195900 10.393039 -0.001173 0.000536 -0.000306 df Au 23.353889 22.510973 13.294651 -0.000387 0.000120 0.000342 df Au 27.303598 20.287973 15.904355 -0.000172 0.001173 0.000468 df Au 22.007804 26.860322 10.720041 0.000897 -0.000196 0.000162 df Au 27.074908 20.250372 10.505820 0.000373 -0.001225 -0.000429 df Au 13.533744 20.926119 13.204214 0.000185 -0.000384 0.000148 df S 7.499716 15.803882 18.680553 -0.000071 -0.000171 0.000539 df S 30.543107 19.690749 7.592126 -0.000142 0.000140 0.000253 df Au 24.002973 16.958661 13.302411 -0.000196 0.000060 0.000102 df Au 21.807821 19.767335 17.727635 -0.000338 0.000226 0.000171 df S 23.584257 21.541814 21.585018 0.000174 -0.000317 -0.000182 df Au 20.397766 21.643282 8.804672 0.000053 0.000253 -0.000480 df S 22.483520 23.081196 4.967315 0.000384 0.000149 0.000106 df Au 24.045969 12.444429 16.095283 0.000853 0.000329 0.000228 df S 21.046397 30.789179 8.610895 0.000476 0.000180 -0.000307 df S 21.874185 30.101340 18.990716 0.000002 -0.000380 0.000197 df Au 19.819535 13.241714 13.254760 -0.000170 0.000217 0.000483 df S 27.074148 10.651208 18.998612 0.000039 0.000123 0.000254 df Au 24.289200 12.266315 10.711305 -0.000537 -0.000512 -0.000018 df S 28.145853 11.199630 8.521120 -0.000169 0.000116 -0.000470 df S 30.947411 18.567906 18.034243 -0.000038 -0.000413 -0.000365 df Au 15.866385 10.906307 15.766827 0.000912 -0.000184 0.000079 df S 12.556810 8.563421 17.865045 -0.000139 0.000101 0.000120 df S 13.732733 8.503954 7.541222 -0.000196 0.000172 0.000263 df S 12.500825 28.624583 7.573036 -0.000395 -0.000120 -0.000355 df Au 18.133643 15.868330 17.680188 0.000079 0.000004 -0.000186 df S 18.712047 13.447823 21.544251 0.000360 0.000065 -0.000223 df Au 20.581095 16.279081 8.802596 0.000107 0.000021 0.000193 df S 20.785321 13.785419 4.940018 -0.000016 0.000068 0.000540 df Au 13.451792 25.460593 15.807069 -0.000963 -0.000316 -0.000126 df Au 10.478831 17.586147 10.588212 -0.000343 0.000906 -0.000122 df S 7.557962 14.798429 8.481526 -0.000208 -0.000216 0.000376 df S 13.085758 29.425665 18.019802 -0.000002 -0.000350 0.000171 df Au 9.964888 12.153213 18.131503 -0.000246 -0.000300 0.000035 df Au 10.624370 11.604845 8.184694 0.000502 -0.000151 0.000318 df Au 17.493959 29.823847 18.337481 0.000199 0.000050 -0.000316 df Au 16.742768 29.760396 8.242477 0.000122 -0.000081 0.000144 df Au 29.065004 14.566385 18.342590 0.000097 0.000629 0.000126 df Au 29.409273 15.435204 8.165268 0.000061 -0.000099 -0.000199 df Au 20.717382 9.911023 7.121131 -0.000125 0.000089 -0.000170 df S 20.795017 5.808243 8.850031 0.000095 0.000094 -0.000062 df Au 20.928334 6.301182 13.250629 0.000147 0.000085 0.000174 df Au 20.008850 9.793955 19.375847 -0.000042 -0.000046 0.000091 df S 21.207658 5.871906 17.646423 -0.000099 -0.000076 -0.000058 df Au 25.876012 24.939492 7.151922 0.000009 -0.000092 -0.000090 df S 29.388444 27.068851 8.882171 0.000343 -0.000148 0.000159 df Au 28.823032 26.952896 13.272512 0.000062 0.000146 -0.000657 df Au 26.159722 24.457102 19.414832 0.000049 0.000112 0.000008 df S 28.963048 27.453702 17.674054 0.000323 0.000221 0.000199 df Au 10.309381 21.842507 7.007647 -0.000166 -0.000152 0.000012 df S 6.715845 23.851112 8.707510 0.000075 -0.000019 -0.000063 df Au 6.976914 23.405384 13.105777 -0.000071 0.000083 0.000249 df Au 10.360323 22.351399 19.285512 -0.000380 -0.000120 0.000053 df S 6.397361 23.328694 17.496703 -0.000071 -0.000307 0.000023 df Au 18.912000 18.883287 13.231822 0.000010 -0.000082 -0.000278 df C 7.203632 15.772595 5.160961 0.000037 0.000286 -0.000171 df C 12.938373 5.812334 9.589605 0.000338 0.000575 -0.000616 df C 4.806522 15.567959 16.491681 0.000129 0.000110 0.000441 df C 13.474426 8.064043 21.180415 -0.000235 -0.000168 -0.000521 df C 5.872438 26.684238 18.228534 -0.000050 0.000135 0.000029 df C 4.014029 21.822727 7.899906 -0.000349 -0.000207 -0.000082 df C 15.502686 22.463182 3.502791 0.000192 0.000308 -0.000224 df C 13.773230 18.461953 22.867726 0.000132 -0.000198 -0.000003 df C 12.150462 28.854102 21.317224 -0.000327 0.000007 -0.000085 df C 23.061452 32.710357 17.016288 0.000187 0.000585 0.000002 df C 22.092074 30.615833 5.303829 -0.000517 0.000348 0.000987 df C 10.531496 30.646616 9.603966 0.000166 0.000002 -0.000345 df C 23.787733 20.204184 3.533125 -0.000126 0.000176 -0.000040 df C 28.873453 30.435202 8.184565 -0.000083 0.000195 -0.000044 df C 32.148906 26.302311 18.442675 -0.000043 -0.000061 -0.000070 df C 21.011667 23.468913 22.902914 -0.000371 0.000284 0.000208 df C 30.953254 19.609717 21.353785 0.000156 0.000095 0.000396 df C 28.667038 8.312825 16.974259 -0.000476 -0.000065 0.000106 df C 27.423271 10.339816 5.231642 -0.000162 -0.000149 -0.000087 df C 33.317853 20.339317 9.581776 0.000156 0.000131 -0.000391 df C 17.629931 14.015788 3.518867 -0.000242 -0.000174 -0.000226 df C 23.951968 4.544244 8.142186 -0.000007 0.000144 -0.000182 df C 18.609155 3.689548 18.374391 0.000081 0.000216 0.000203 df C 21.609074 14.694606 22.983074 -0.000183 -0.000088 0.000034 df H 6.130432 14.284568 4.194902 -0.000052 -0.000063 0.000325 df H 9.041779 16.041524 4.251143 0.000150 -0.000281 -0.000040 df H 6.144653 17.551871 5.119149 0.000032 0.000016 0.000086 df H 12.378909 6.428403 11.486173 -0.000165 -0.000053 0.000235 df H 14.632484 4.620403 9.708428 0.000231 -0.000236 0.000060 df H 11.392729 4.761319 8.692234 0.000018 0.000122 0.000009 df H 3.464136 14.187979 17.261783 -0.000062 0.000033 -0.000177 df H 5.414098 14.996733 14.596336 0.000136 0.000009 -0.000106 df H 3.928788 17.445767 16.412609 -0.000206 0.000175 -0.000087 df H 15.015536 6.680029 21.213505 0.000485 0.000005 -0.000259 df H 11.824492 7.326756 22.199553 -0.000296 0.000007 0.000416 df H 14.121262 9.826974 22.049886 0.000154 0.000256 -0.000158 df H 5.684026 26.857433 20.286270 0.000150 0.000052 -0.000111 df H 4.104698 27.265494 17.312605 0.000075 0.000097 -0.000210 df H 7.440441 27.851892 17.544956 0.000182 0.000050 0.000031 df H 4.277573 19.903520 8.630740 0.000125 -0.000138 -0.000044 df H 3.831036 21.796750 5.833998 0.000005 -0.000056 -0.000063 df H 2.320880 22.675046 8.742649 -0.000086 0.000197 0.000181 df H 14.375435 23.326839 1.993275 0.000065 -0.000283 0.000069 df H 17.249074 21.662366 2.722235 0.000107 0.000134 -0.000083 df H 15.977271 23.871692 4.941024 -0.000184 -0.000318 0.000222 df H 15.591499 17.889943 23.680992 -0.000266 -0.000085 0.000107 df H 13.202884 17.089160 21.428593 0.000049 0.000243 0.000015 df H 12.333682 18.580258 24.354136 0.000235 0.000177 -0.000206 df H 13.310407 27.383583 22.194226 -0.000055 0.000358 -0.000021 df H 10.163637 28.270220 21.336121 0.000105 0.000026 0.000063 df H 12.375881 30.640951 22.343878 0.000121 -0.000373 -0.000258 df H 22.199950 32.697202 15.135373 0.000126 -0.000001 0.000065 df H 25.112536 32.457432 16.855075 -0.000287 0.000041 -0.000071 df H 22.641476 34.490971 17.990838 0.000238 -0.000270 0.000114 df H 21.288236 32.244484 4.299955 -0.000345 0.000395 -0.000256 df H 21.482493 28.850186 4.412939 0.000262 -0.000253 0.000043 df H 24.160972 30.708925 5.271277 -0.000096 -0.000435 -0.000008 df H 8.653978 29.769639 9.663845 0.000128 -0.000080 -0.000189 df H 10.411071 32.523119 8.729533 -0.000266 -0.000036 0.000143 df H 11.299510 30.796077 11.520775 -0.000143 0.000048 0.000250 df H 25.024166 20.772786 1.969686 -0.000027 -0.000389 0.000136 df H 22.200422 19.080042 2.816055 0.000201 -0.000069 0.000018 df H 24.848826 19.076818 4.906088 0.000149 0.000068 -0.000410 df H 28.968963 30.686143 6.128228 0.000087 0.000186 -0.000009 df H 30.400076 31.507921 9.089428 -0.000064 0.000167 0.000100 df H 27.043445 31.071498 8.915285 -0.000123 -0.000067 0.000197 df H 33.516890 27.570652 17.535102 0.000086 0.000166 -0.000231 df H 32.422570 24.366179 17.760498 -0.000151 -0.000324 -0.000106 df H 32.377189 26.391480 20.502374 0.000037 0.000041 0.000093 df H 19.606541 22.181622 23.717917 -0.000165 0.000364 -0.000158 df H 20.108121 24.622046 21.441532 0.000058 -0.000121 -0.000037 df H 21.817089 24.680365 24.379143 -0.000014 -0.000219 -0.000058 df H 31.456583 21.617644 21.396787 -0.000117 -0.000398 -0.000128 df H 32.389108 18.494363 22.350171 -0.000234 0.000052 -0.000221 df H 29.102020 19.338654 22.235985 0.000073 -0.000183 0.000051 df H 28.968553 9.051477 15.065053 -0.000164 0.000060 0.000275 df H 27.442848 6.640335 16.899857 0.000289 -0.000249 -0.000021 df H 30.481262 7.826771 17.851985 -0.000204 0.000010 -0.000105 df H 26.484387 8.494429 5.239157 0.000016 0.000127 0.000055 df H 29.223607 10.213059 4.209798 -0.000071 -0.000073 0.000071 df H 26.190252 11.740041 4.337914 -0.000044 -0.000001 0.000097 df H 33.559314 22.399153 9.619034 -0.000012 0.000031 -0.000050 df H 34.970496 19.443838 8.707261 -0.000186 0.000025 0.000309 df H 33.059767 19.632515 11.508826 0.000240 0.000441 -0.000304 df H 17.485899 12.562402 2.048702 0.000041 0.000090 0.000166 df H 17.445505 15.901520 2.679529 -0.000059 -0.000499 0.000110 df H 16.142460 13.751506 4.931697 0.000218 -0.000017 -0.000229 df H 24.121483 4.363619 6.082572 0.000222 -0.000181 -0.000230 df H 24.084801 2.669748 9.020476 -0.000148 -0.000047 0.000124 df H 25.434159 5.781129 8.891711 0.000046 0.000174 0.000212 df H 18.478638 3.515797 20.435969 -0.000171 -0.000057 -0.000219 df H 19.086314 1.847353 17.550265 -0.000151 0.000127 0.000107 df H 16.818030 4.364540 17.585854 0.000212 -0.000100 0.000010 df H 23.114839 14.922461 21.582309 -0.000005 -0.000263 0.000128 df H 22.209555 13.373811 24.464198 0.000077 -0.000177 0.000062 df H 21.154955 16.539856 23.812112 -0.000121 -0.000177 -0.000003 df binding energy -20.8424450Ha -567.15203eV -13079.093kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.3719090Ha Electrostatic = 3.2857424Ha Exchange-correlation = 7.3386934Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4008941Ha ===================== Total DFT-D energy = -18979.0248550Ha Total Energy Binding E Time Iter Ef -18979.024855Ha -20.8424450Ha 330.5m 14 Df binding energy extrapolated to T=0K -20.8424450 Ha -567.15203 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 354 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.787227 11.114491 9.350330 2 S 7.487707 11.446808 11.383547 3 Au 8.386441 9.943147 4.638615 4 S 7.227905 10.506684 2.571363 5 Au 9.546953 12.831487 7.019413 6 Au 11.587324 14.073393 8.509841 7 Au 7.241798 13.378927 5.523246 8 Au 7.764987 8.187066 6.982145 9 Au 5.664162 9.321574 8.452569 10 Au 8.493206 5.924615 5.499759 11 Au 12.358346 11.912294 7.035227 12 Au 14.448442 10.735933 8.416222 13 Au 11.646029 14.213870 5.672802 14 Au 14.327424 10.716036 5.559441 15 Au 7.161749 11.073625 6.987369 16 S 3.968679 8.363054 9.885323 17 S 16.162716 10.419896 4.017580 18 Au 12.701826 8.974137 7.039333 19 Au 11.540202 10.460423 9.381060 20 S 12.480251 11.399437 11.422299 21 Au 10.794033 11.453131 4.659232 22 S 11.897766 12.214043 2.628590 23 Au 12.724579 6.585308 8.517257 24 S 11.137274 16.292932 4.556689 25 S 11.575320 15.928943 10.049454 26 Au 10.488046 7.007213 7.014117 27 S 14.327022 5.636376 10.053632 28 Au 12.853291 6.491054 5.668179 29 S 14.894144 5.926589 4.509183 30 S 16.376665 9.825713 9.543310 31 Au 8.396129 5.771369 8.343446 32 S 6.644778 4.531567 9.453774 33 S 7.267049 4.500099 3.990643 34 S 6.615152 15.147477 4.007478 35 Au 9.595911 8.397159 9.355953 36 S 9.901989 7.116281 11.400727 37 Au 10.891046 8.614519 4.658133 38 S 10.999118 7.294929 2.614145 39 Au 7.118382 13.473166 8.364741 40 Au 5.545158 9.306188 5.603041 41 S 3.999501 7.830992 4.488230 42 S 6.924685 15.571391 9.535668 43 Au 5.273192 6.431203 9.594778 44 Au 5.622174 6.141020 4.331153 45 Au 9.257405 15.782100 9.703777 46 Au 8.859891 15.748523 4.361731 47 Au 15.380538 7.708199 9.706481 48 Au 15.562717 8.167958 4.320874 49 Au 10.963167 5.244688 3.768340 50 S 11.004249 3.073590 4.683234 51 Au 11.074797 3.334442 7.011931 52 Au 10.588228 5.182738 10.253257 53 S 11.222609 3.107279 9.338085 54 Au 13.692996 13.197411 3.784634 55 S 15.551695 14.324219 4.700243 56 Au 15.252492 14.262858 7.023511 57 Au 13.843129 12.942141 10.273887 58 S 15.326585 14.527874 9.352706 59 Au 5.455490 11.558557 3.708287 60 S 3.553872 12.621465 4.607816 61 Au 3.692024 12.385596 6.935278 62 Au 5.482447 11.827851 10.205453 63 S 3.385337 12.345013 9.258857 64 Au 10.007799 9.992605 7.001978 65 C 3.811998 8.346498 2.731063 66 C 6.846692 3.075755 5.074601 67 C 2.543502 8.238209 8.727022 68 C 7.130359 4.267308 11.208193 69 C 3.107560 14.120691 9.646125 70 C 2.124133 11.548090 4.180450 71 C 8.203668 11.887004 1.853597 72 C 7.288480 9.769645 12.101079 73 C 6.429747 15.268933 11.280589 74 C 12.203595 17.309576 9.004632 75 C 11.690622 16.201201 2.806665 76 C 5.573028 16.217491 5.082200 77 C 12.587926 10.691594 1.869649 78 C 15.279174 16.105616 4.331085 79 C 17.012468 13.918583 9.759443 80 C 11.118895 12.419214 12.119700 81 C 16.379757 10.377015 11.299936 82 C 15.169943 4.398958 8.982391 83 C 14.511770 5.471595 2.768466 84 C 17.631048 10.763103 5.070458 85 C 9.329357 7.416836 1.862104 86 C 12.674836 2.404710 4.308659 87 C 9.847541 1.952425 9.723309 88 C 11.435030 7.776051 12.162119 89 H 3.244085 7.559068 2.219847 90 H 4.784703 8.488809 2.249608 91 H 3.251610 9.288050 2.708937 92 H 6.550637 3.401764 6.078221 93 H 7.743177 2.445012 5.137479 94 H 6.028773 2.519581 4.599732 95 H 1.833142 7.507955 9.134542 96 H 2.865018 7.935929 7.724049 97 H 2.079025 9.231902 8.685179 98 H 7.945879 3.534919 11.225703 99 H 6.257252 3.877152 11.747498 100 H 7.472650 5.200211 11.668297 101 H 3.007857 14.212342 10.735032 102 H 2.172112 14.428278 9.161436 103 H 3.937312 14.738587 9.284391 104 H 2.263594 10.532489 4.567191 105 H 2.027297 11.534343 3.087219 106 H 1.228157 11.999117 4.626411 107 H 7.607153 12.344032 1.054796 108 H 9.127817 11.463231 1.440545 109 H 8.454808 12.632356 2.614677 110 H 8.250666 9.466950 12.531441 111 H 6.986665 9.043194 11.339523 112 H 6.526703 9.832249 12.887654 113 H 7.043564 14.490768 11.744679 114 H 5.378365 14.959956 11.290589 115 H 6.549034 16.214493 11.823871 116 H 11.747708 17.302614 8.009295 117 H 13.288982 17.175733 8.919321 118 H 11.981353 18.251836 9.520341 119 H 11.265249 17.063046 2.275438 120 H 11.368046 15.266861 2.335227 121 H 12.785436 16.250463 2.789440 122 H 4.579488 15.753414 5.113887 123 H 5.509302 17.210493 4.619470 124 H 5.979443 16.296582 6.096532 125 H 13.242218 10.992485 1.042313 126 H 11.747957 10.096724 1.490192 127 H 13.149433 10.095018 2.596190 128 H 15.329715 16.238408 3.242919 129 H 16.087027 16.673274 4.809918 130 H 14.310775 16.442329 4.717766 131 H 17.736374 14.589761 9.279176 132 H 17.157285 12.894027 9.398451 133 H 17.133270 13.965770 10.849389 134 H 10.375335 11.738009 12.550981 135 H 10.640760 13.029426 11.346370 136 H 11.545107 13.060287 12.900887 137 H 16.646107 11.439564 11.322692 138 H 17.139578 9.786796 11.827201 139 H 15.400126 10.233575 11.766776 140 H 15.329498 4.789836 7.972083 141 H 14.522130 3.513914 8.943019 142 H 16.129989 4.141749 9.446864 143 H 14.014934 4.495058 2.772443 144 H 15.464467 5.404518 2.227729 145 H 13.859284 6.212562 2.295525 146 H 17.758824 11.853121 5.090174 147 H 18.505590 10.289236 4.607684 148 H 17.494475 10.389079 6.090208 149 H 9.253139 6.647737 1.084126 150 H 9.231763 8.414722 1.417946 151 H 8.542222 7.276984 2.609742 152 H 12.764539 2.309128 3.218758 153 H 12.745128 1.412770 4.773430 154 H 13.459177 3.059241 4.705291 155 H 9.778474 1.860480 10.814249 156 H 10.100043 0.977577 9.287200 157 H 8.899718 2.309615 9.306033 158 H 12.231846 7.896626 11.420866 159 H 11.752790 7.077116 12.945896 160 H 11.194720 8.752515 12.600827 ---------------------------------------------------------------------- Energy is -20.842445000 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.863 4.544 Dihedral: 7 39 9 40 -5.128 -5.496 Dihedral: 40 9 31 10 5.512 5.258 Dihedral: 10 31 23 28 -5.007 -5.341 Dihedral: 28 23 12 14 5.201 4.829 Dihedral: 14 12 6 13 -4.845 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 354 -18979.0248550 -0.0000387 0.000987 0.012816 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624026Ha -20.4416155Ha 1.47E-02 330.6m 1 Ef -18978.617061Ha -20.4346509Ha 1.15E-02 330.6m 2 Ef -18978.624835Ha -20.4424250Ha 2.52E-03 330.7m 3 Ef -18978.624123Ha -20.4417130Ha 1.22E-03 330.7m 4 Ef -18978.624017Ha -20.4416072Ha 8.38E-04 330.8m 5 Ef -18978.623980Ha -20.4415699Ha 5.80E-04 330.8m 6 Ef -18978.623978Ha -20.4415684Ha 9.13E-05 330.9m 7 Ef -18978.624000Ha -20.4415896Ha 3.88E-05 330.9m 8 Ef -18978.624004Ha -20.4415938Ha 1.83E-05 331.0m 9 Ef -18978.624005Ha -20.4415953Ha 1.06E-05 331.0m 10 Ef -18978.624007Ha -20.4415965Ha 5.57E-06 331.1m 11 Ef -18978.624008Ha -20.4415975Ha 2.37E-06 331.1m 12 Ef -18978.624008Ha -20.4415980Ha 9.87E-07 331.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17012Ha -4.629eV Energy of Lowest Unoccupied Molecular Orbital: -0.11737Ha -3.194eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.601424 21.006899 17.667560 -0.000196 -0.000022 -0.000323 df S 14.149910 21.631532 21.510724 -0.000056 -0.000225 0.000016 df Au 15.848772 18.788576 8.767972 -0.000182 -0.000189 0.000066 df S 13.657344 19.852803 4.862270 -0.000050 -0.000013 -0.000119 df Au 18.040438 24.251979 13.261439 -0.000149 -0.000425 0.000087 df Au 21.894472 26.595568 16.081944 -0.000453 -0.000164 0.000015 df Au 13.683282 25.285081 10.433323 0.001073 0.000626 0.000164 df Au 14.675586 15.471121 13.195675 0.000069 0.000358 -0.000294 df Au 10.705747 17.615291 15.971805 0.000823 -0.000553 -0.000319 df Au 16.049171 11.195787 10.393423 -0.001067 0.000651 -0.000145 df Au 23.351673 22.511017 13.296170 -0.000464 0.000064 0.000372 df Au 27.305559 20.288034 15.903336 -0.000029 0.001121 0.000519 df Au 22.006652 26.861204 10.720554 0.000834 -0.000176 0.000198 df Au 27.073082 20.252631 10.505954 0.000392 -0.001223 -0.000452 df Au 13.532500 20.928783 13.201647 0.000177 -0.000386 0.000142 df S 7.497939 15.803218 18.676792 -0.000305 -0.000213 0.000482 df S 30.544023 19.693230 7.596793 -0.000002 0.000273 0.000401 df Au 24.001741 16.960335 13.302558 -0.000209 0.000125 0.000126 df Au 21.807636 19.766700 17.727802 -0.000250 0.000184 0.000151 df S 23.587130 21.538501 21.583881 0.000177 -0.000331 -0.000183 df Au 20.396776 21.642237 8.804065 -0.000014 0.000269 -0.000420 df S 22.481590 23.081231 4.965488 0.000277 -0.000068 -0.000194 df Au 24.047181 12.445685 16.093309 0.000775 0.000401 0.000115 df S 21.045553 30.788367 8.608872 0.000657 0.000156 -0.000429 df S 21.876010 30.104790 18.989551 0.000178 -0.000307 0.000133 df Au 19.816443 13.243479 13.257416 -0.000337 0.000193 0.000462 df S 27.078386 10.648948 18.995258 0.000135 -0.000158 0.000270 df Au 24.284969 12.266306 10.710582 -0.000556 -0.000549 -0.000077 df S 28.144661 11.202286 8.524654 -0.000144 0.000208 -0.000342 df S 30.948163 18.568162 18.032459 -0.000109 -0.000346 -0.000297 df Au 15.865254 10.905493 15.766183 0.000995 -0.000127 -0.000028 df S 12.556536 8.561791 17.865646 -0.000073 -0.000026 0.000319 df S 13.731650 8.499581 7.542059 -0.000199 0.000045 0.000108 df S 12.497315 28.629205 7.572231 -0.000264 -0.000244 -0.000532 df Au 18.130886 15.871977 17.683616 0.000077 0.000035 -0.000109 df S 18.709756 13.449593 21.546174 0.000382 0.000043 -0.000182 df Au 20.581232 16.275943 8.803222 0.000107 -0.000127 0.000165 df S 20.786439 13.786496 4.938002 0.000016 -0.000001 0.000516 df Au 13.449293 25.462792 15.803892 -0.000996 -0.000315 -0.000151 df Au 10.479517 17.585860 10.588545 -0.000365 0.000927 -0.000096 df S 7.560453 14.799232 8.479440 -0.000144 -0.000056 0.000297 df S 13.085799 29.426035 18.020126 -0.000128 -0.000352 0.000175 df Au 9.962767 12.151587 18.130346 -0.000314 -0.000289 0.000019 df Au 10.623110 11.602368 8.181563 0.000377 -0.000102 0.000265 df Au 17.494211 29.827911 18.337756 0.000137 0.000123 -0.000319 df Au 16.739629 29.761509 8.241966 -0.000127 -0.000135 0.000227 df Au 29.068391 14.565583 18.340765 0.000176 0.000690 0.000118 df Au 29.407125 15.436829 8.167152 0.000022 -0.000271 -0.000210 df Au 20.715552 9.913241 7.120276 -0.000189 0.000266 -0.000174 df S 20.792909 5.808553 8.847862 0.000161 0.000043 -0.000129 df Au 20.925932 6.300704 13.248975 0.000153 0.000047 0.000282 df Au 20.008172 9.797484 19.375448 -0.000077 0.000048 0.000161 df S 21.207877 5.875035 17.643907 -0.000153 -0.000241 -0.000145 df Au 25.874563 24.939330 7.153873 0.000086 0.000017 0.000003 df S 29.389806 27.065568 8.883771 0.000336 0.000069 0.000131 df Au 28.821997 26.953204 13.274158 0.000076 0.000132 -0.000639 df Au 26.159892 24.457345 19.415581 0.000108 0.000182 0.000041 df S 28.959000 27.456638 17.675683 0.000067 0.000199 0.000188 df Au 10.310037 21.842694 7.010970 -0.000142 -0.000190 0.000073 df S 6.717503 23.854238 8.708506 0.000315 0.000095 -0.000039 df Au 6.977837 23.405980 13.106701 -0.000055 0.000055 0.000313 df Au 10.360963 22.350304 19.284714 -0.000307 -0.000143 0.000072 df S 6.397393 23.327280 17.496820 -0.000129 -0.000020 -0.000022 df Au 18.912395 18.886213 13.233170 0.000103 -0.000011 -0.000245 df C 7.206459 15.771953 5.159954 0.000149 -0.000109 0.000225 df C 12.935408 5.810444 9.593752 0.000421 0.000412 -0.000577 df C 4.805732 15.565850 16.487702 0.000036 0.000237 0.000291 df C 13.475391 8.062644 21.179557 -0.000363 -0.000039 -0.000551 df C 5.871181 26.680509 18.231292 -0.000036 0.000114 -0.000041 df C 4.013940 21.826092 7.899729 -0.000513 -0.000264 -0.000021 df C 15.500246 22.460373 3.501953 0.000362 0.000376 -0.000289 df C 13.774533 18.464465 22.867912 0.000176 0.000296 -0.000187 df C 12.151586 28.853910 21.317533 -0.000419 -0.000039 -0.000017 df C 23.060104 32.711362 17.011312 0.000231 0.000469 0.000099 df C 22.094434 30.613918 5.303085 -0.000491 0.000260 0.000572 df C 10.531800 30.649613 9.610616 0.000111 -0.000136 -0.000223 df C 23.787390 20.206667 3.530870 -0.000096 0.000459 0.000156 df C 28.876751 30.430172 8.182324 -0.000089 0.000272 0.000100 df C 32.145742 26.305265 18.445544 0.000120 -0.000079 -0.000113 df C 21.015510 23.464968 22.903701 -0.000395 0.000229 0.000201 df C 30.952279 19.610930 21.350837 0.000224 0.000027 0.000399 df C 28.672673 8.314003 16.969773 -0.000401 0.000018 0.000212 df C 27.424920 10.340208 5.234730 -0.000042 0.000125 -0.000118 df C 33.317110 20.334590 9.588465 -0.000370 0.000071 -0.000594 df C 17.630584 14.017780 3.517665 -0.000316 -0.000065 -0.000250 df C 23.949863 4.543773 8.141132 0.000048 0.000112 -0.000044 df C 18.611210 3.692885 18.376064 0.000098 0.000153 0.000090 df C 21.607327 14.695336 22.983316 -0.000569 -0.000236 -0.000173 df H 6.131064 14.286679 4.191824 -0.000148 0.000061 0.000217 df H 9.044226 16.041683 4.248690 0.000244 -0.000202 -0.000125 df H 6.147321 17.551700 5.116163 -0.000083 0.000084 -0.000020 df H 12.373066 6.429175 11.488681 -0.000207 -0.000051 0.000256 df H 14.629499 4.619276 9.715624 0.000183 -0.000169 0.000041 df H 11.390459 4.759142 8.695701 0.000008 0.000177 0.000011 df H 3.465604 14.185769 17.261149 0.000065 -0.000001 -0.000102 df H 5.414381 14.990956 14.594142 0.000167 -0.000024 0.000011 df H 3.928019 17.443399 16.406992 -0.000156 0.000158 -0.000034 df H 15.013806 6.675203 21.211279 0.000490 -0.000102 -0.000293 df H 11.825365 7.326903 22.198930 -0.000198 -0.000002 0.000302 df H 14.125560 9.824511 22.048768 0.000173 0.000280 -0.000167 df H 5.679388 26.852096 20.288707 0.000141 0.000058 -0.000163 df H 4.104892 27.261088 17.313250 0.000210 -0.000025 -0.000151 df H 7.439699 27.848534 17.550988 0.000101 -0.000090 0.000087 df H 4.278867 19.906413 8.628902 0.000175 -0.000166 -0.000080 df H 3.830913 21.800779 5.833606 -0.000026 -0.000095 -0.000124 df H 2.320509 22.677880 8.742672 -0.000148 0.000216 0.000157 df H 14.371397 23.319408 1.991395 0.000067 -0.000332 0.000194 df H 17.246548 21.658830 2.723383 -0.000035 0.000176 0.000010 df H 15.974017 23.872899 4.936172 -0.000183 -0.000308 0.000102 df H 15.592352 17.892829 23.684114 -0.000101 -0.000210 0.000162 df H 13.207048 17.088131 21.430267 0.000022 0.000084 -0.000039 df H 12.332456 18.581646 24.352758 0.000086 0.000148 -0.000105 df H 13.309631 27.383190 22.196332 -0.000219 0.000331 0.000012 df H 10.166080 28.269241 21.335560 0.000495 0.000090 0.000059 df H 12.374620 30.641578 22.342877 0.000063 -0.000385 -0.000341 df H 22.196369 32.693228 15.131418 0.000012 -0.000031 0.000112 df H 25.111557 32.460988 16.849721 -0.000247 0.000039 -0.000037 df H 22.637741 34.494318 17.980934 0.000215 -0.000187 0.000055 df H 21.297421 32.245050 4.299732 -0.000223 0.000204 -0.000092 df H 21.481576 28.850754 4.412295 0.000355 0.000070 0.000275 df H 24.162853 30.701200 5.275973 -0.000341 -0.000446 0.000092 df H 8.652852 29.774746 9.669194 -0.000009 -0.000162 -0.000242 df H 10.414395 32.528613 8.739885 -0.000212 0.000139 0.000088 df H 11.302334 30.795565 11.527258 -0.000055 0.000166 0.000404 df H 25.029685 20.777327 1.972477 -0.000002 -0.000324 0.000044 df H 22.199772 19.087721 2.804882 0.000046 -0.000093 -0.000032 df H 24.841654 19.071934 4.903812 0.000240 -0.000106 -0.000344 df H 28.973709 30.678434 6.126105 0.000078 0.000172 0.000138 df H 30.402520 31.504199 9.085936 -0.000125 0.000071 -0.000044 df H 27.045680 31.064968 8.909590 0.000017 -0.000286 0.000062 df H 33.515170 27.573698 17.540771 0.000097 0.000089 -0.000170 df H 32.418603 24.370129 17.761299 -0.000201 -0.000222 -0.000070 df H 32.372770 26.391317 20.505498 0.000059 0.000000 0.000084 df H 19.610561 22.178019 23.718515 -0.000086 0.000465 -0.000237 df H 20.110955 24.619007 21.443890 0.000048 -0.000161 0.000033 df H 21.822214 24.675464 24.379832 -0.000004 -0.000247 -0.000108 df H 31.451561 21.619467 21.392106 -0.000209 -0.000542 -0.000158 df H 32.389233 18.499031 22.348719 -0.000329 0.000132 -0.000263 df H 29.101392 19.339053 22.232723 0.000176 -0.000103 -0.000008 df H 28.973482 9.053191 15.060628 -0.000212 0.000029 0.000247 df H 27.448279 6.641959 16.894026 0.000287 -0.000137 -0.000018 df H 30.486535 7.827169 17.847623 -0.000234 0.000003 -0.000085 df H 26.488814 8.492715 5.243375 -0.000027 -0.000096 0.000065 df H 29.225377 10.213924 4.213017 -0.000092 -0.000142 0.000038 df H 26.189963 11.738167 4.339773 -0.000093 0.000034 0.000067 df H 33.563025 22.394450 9.631851 0.000118 0.000234 -0.000028 df H 34.970250 19.439950 8.711604 0.000075 -0.000067 0.000155 df H 33.058967 19.622806 11.514446 0.000227 0.000359 -0.000074 df H 17.488464 12.565828 2.045640 0.000098 -0.000005 0.000170 df H 17.444082 15.905088 2.682466 -0.000056 -0.000470 0.000140 df H 16.144553 13.748967 4.931085 0.000266 -0.000032 -0.000206 df H 24.119528 4.366500 6.080687 0.000136 -0.000158 -0.000440 df H 24.081369 2.668107 9.017566 -0.000125 -0.000099 0.000191 df H 25.431303 5.779499 8.894207 0.000027 0.000194 0.000277 df H 18.485192 3.520185 20.438179 -0.000060 -0.000054 -0.000148 df H 19.087488 1.850770 17.552467 -0.000201 0.000286 0.000173 df H 16.818907 4.366642 17.589051 0.000211 -0.000107 -0.000061 df H 23.113118 14.923523 21.581548 0.000188 -0.000230 -0.000001 df H 22.209590 13.372162 24.462688 0.000172 -0.000363 0.000199 df H 21.157225 16.541475 23.815327 -0.000089 0.000173 0.000158 df binding energy -20.8424844Ha -567.15310eV -13079.118kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.3707176Ha Electrostatic = 3.2842447Ha Exchange-correlation = 7.3389526Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4008864Ha ===================== Total DFT-D energy = -18979.0248945Ha Total Energy Binding E Time Iter Ef -18979.024894Ha -20.8424844Ha 331.4m 14 Df binding energy extrapolated to T=0K -20.8424844 Ha -567.15310 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 355 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.785095 11.116372 9.349270 2 S 7.487810 11.446914 11.382985 3 Au 8.386809 9.942486 4.639811 4 S 7.227155 10.505651 2.573003 5 Au 9.546589 12.833594 7.017651 6 Au 11.586056 14.073768 8.510198 7 Au 7.240881 13.380289 5.521077 8 Au 7.765986 8.186965 6.982850 9 Au 5.665238 9.321610 8.451915 10 Au 8.492856 5.924556 5.499963 11 Au 12.357173 11.912317 7.036030 12 Au 14.449480 10.735965 8.415683 13 Au 11.645419 14.214337 5.673073 14 Au 14.326458 10.717231 5.559511 15 Au 7.161091 11.075035 6.986011 16 S 3.967738 8.362703 9.883333 17 S 16.163201 10.421208 4.020050 18 Au 12.701174 8.975023 7.039410 19 Au 11.540104 10.460087 9.381149 20 S 12.481772 11.397684 11.421698 21 Au 10.793509 11.452579 4.658911 22 S 11.896745 12.214061 2.627623 23 Au 12.725220 6.585973 8.516212 24 S 11.136827 16.292502 4.555619 25 S 11.576286 15.930769 10.048838 26 Au 10.486410 7.008147 7.015523 27 S 14.329265 5.635181 10.051858 28 Au 12.851052 6.491050 5.667796 29 S 14.893513 5.927995 4.511053 30 S 16.377063 9.825848 9.542366 31 Au 8.395531 5.770938 8.343105 32 S 6.644633 4.530705 9.454093 33 S 7.266476 4.497785 3.991086 34 S 6.613294 15.149923 4.007052 35 Au 9.594452 8.399088 9.357767 36 S 9.900776 7.117218 11.401744 37 Au 10.891119 8.612858 4.658465 38 S 10.999710 7.295500 2.613078 39 Au 7.117060 13.474329 8.363060 40 Au 5.545521 9.306036 5.603217 41 S 4.000819 7.831417 4.487126 42 S 6.924707 15.571587 9.535840 43 Au 5.272069 6.430343 9.594166 44 Au 5.621508 6.139709 4.329497 45 Au 9.257538 15.784251 9.703922 46 Au 8.858230 15.749112 4.361461 47 Au 15.382330 7.707775 9.705515 48 Au 15.561580 8.168818 4.321871 49 Au 10.962198 5.245861 3.767888 50 S 11.003133 3.073754 4.682087 51 Au 11.073526 3.334189 7.011056 52 Au 10.587869 5.184605 10.253045 53 S 11.222725 3.108935 9.336753 54 Au 13.692229 13.197325 3.785666 55 S 15.552416 14.322482 4.701089 56 Au 15.251944 14.263021 7.024382 57 Au 13.843219 12.942270 10.274283 58 S 15.324443 14.529427 9.353569 59 Au 5.455836 11.558656 3.710045 60 S 3.554750 12.623119 4.608343 61 Au 3.692512 12.385911 6.935767 62 Au 5.482786 11.827271 10.205031 63 S 3.385354 12.344265 9.258918 64 Au 10.008008 9.994154 7.002692 65 C 3.813494 8.346158 2.730530 66 C 6.845123 3.074755 5.076795 67 C 2.543084 8.237093 8.724916 68 C 7.130870 4.266567 11.207739 69 C 3.106895 14.118717 9.647584 70 C 2.124086 11.549870 4.180357 71 C 8.202377 11.885518 1.853154 72 C 7.289169 9.770974 12.101178 73 C 6.430342 15.268832 11.280753 74 C 12.202882 17.310108 9.001999 75 C 11.691871 16.200188 2.806272 76 C 5.573189 16.219077 5.085719 77 C 12.587745 10.692908 1.868456 78 C 15.280919 16.102954 4.329900 79 C 17.010794 13.920147 9.760961 80 C 11.120929 12.417126 12.120117 81 C 16.379241 10.377657 11.298376 82 C 15.172925 4.399581 8.980017 83 C 14.512643 5.471802 2.770100 84 C 17.630655 10.760602 5.073997 85 C 9.329703 7.417890 1.861468 86 C 12.673722 2.404461 4.308101 87 C 9.848628 1.954191 9.724194 88 C 11.434105 7.776437 12.162247 89 H 3.244420 7.560185 2.218218 90 H 4.785998 8.488893 2.248310 91 H 3.253022 9.287959 2.707357 92 H 6.547545 3.402173 6.079548 93 H 7.741597 2.444416 5.141287 94 H 6.027571 2.518429 4.601567 95 H 1.833919 7.506786 9.134206 96 H 2.865167 7.932872 7.722887 97 H 2.078618 9.230649 8.682206 98 H 7.944964 3.532365 11.224526 99 H 6.257714 3.877230 11.747168 100 H 7.474925 5.198907 11.667706 101 H 3.005403 14.209517 10.736321 102 H 2.172215 14.425946 9.161777 103 H 3.936919 14.736809 9.287583 104 H 2.264279 10.534020 4.566218 105 H 2.027232 11.536475 3.087011 106 H 1.227960 12.000617 4.626423 107 H 7.605016 12.340099 1.053801 108 H 9.126480 11.461359 1.441152 109 H 8.453086 12.632994 2.612110 110 H 8.251117 9.468477 12.533094 111 H 6.988869 9.042649 11.340409 112 H 6.526055 9.832984 12.886925 113 H 7.043153 14.490560 11.745793 114 H 5.379658 14.959438 11.290292 115 H 6.548367 16.214825 11.823342 116 H 11.745813 17.300511 8.007201 117 H 13.288464 17.177615 8.916488 118 H 11.979377 18.253607 9.515101 119 H 11.270110 17.063346 2.275320 120 H 11.367561 15.267162 2.334886 121 H 12.786431 16.246375 2.791925 122 H 4.578892 15.756117 5.116717 123 H 5.511060 17.213401 4.624948 124 H 5.980937 16.296311 6.099962 125 H 13.245139 10.994888 1.043790 126 H 11.747614 10.100787 1.484280 127 H 13.145637 10.092433 2.594986 128 H 15.332226 16.234328 3.241795 129 H 16.088321 16.671304 4.808070 130 H 14.311958 16.438873 4.714752 131 H 17.735464 14.591373 9.282176 132 H 17.155186 12.896117 9.398874 133 H 17.130932 13.965683 10.851042 134 H 10.377462 11.736102 12.551297 135 H 10.642259 13.027817 11.347618 136 H 11.547818 13.057693 12.901252 137 H 16.643449 11.440529 11.320215 138 H 17.139644 9.789266 11.826433 139 H 15.399793 10.233786 11.765050 140 H 15.332106 4.790742 7.969741 141 H 14.525004 3.514773 8.939933 142 H 16.132780 4.141959 9.444555 143 H 14.017277 4.494151 2.774675 144 H 15.465404 5.404976 2.229433 145 H 13.859132 6.211571 2.296509 146 H 17.760788 11.850633 5.096956 147 H 18.505459 10.287179 4.609983 148 H 17.494052 10.383942 6.093183 149 H 9.254497 6.649550 1.082506 150 H 9.231010 8.416610 1.419500 151 H 8.543330 7.275640 2.609418 152 H 12.763505 2.310652 3.217761 153 H 12.743312 1.411902 4.771890 154 H 13.457666 3.058379 4.706612 155 H 9.781942 1.862802 10.815419 156 H 10.100664 0.979386 9.288366 157 H 8.900183 2.310727 9.307725 158 H 12.230935 7.897188 11.420464 159 H 11.752809 7.076243 12.945097 160 H 11.195921 8.753371 12.602529 ---------------------------------------------------------------------- Energy is -20.842484429 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.860 4.544 Dihedral: 7 39 9 40 -5.147 -5.496 Dihedral: 40 9 31 10 5.535 5.258 Dihedral: 10 31 23 28 -5.017 -5.341 Dihedral: 28 23 12 14 5.200 4.829 Dihedral: 14 12 6 13 -4.872 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 355 -18979.0248945 -0.0000394 0.000690 0.022221 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623998Ha -20.4415879Ha 1.47E-02 331.5m 1 Ef -18978.617045Ha -20.4346346Ha 1.15E-02 331.6m 2 Ef -18978.624835Ha -20.4424249Ha 2.52E-03 331.6m 3 Ef -18978.624123Ha -20.4417133Ha 1.23E-03 331.7m 4 Ef -18978.624016Ha -20.4416056Ha 8.46E-04 331.7m 5 Ef -18978.623976Ha -20.4415662Ha 5.79E-04 331.7m 6 Ef -18978.623974Ha -20.4415636Ha 9.14E-05 331.8m 7 Ef -18978.623995Ha -20.4415846Ha 3.88E-05 331.8m 8 Ef -18978.623999Ha -20.4415889Ha 1.84E-05 331.9m 9 Ef -18978.624000Ha -20.4415904Ha 1.06E-05 331.9m 10 Ef -18978.624001Ha -20.4415914Ha 5.97E-06 332.0m 11 Ef -18978.624003Ha -20.4415925Ha 2.43E-06 332.0m 12 Ef -18978.624003Ha -20.4415930Ha 1.01E-06 332.1m 13 Ef -18978.624003Ha -20.4415931Ha 6.09E-07 332.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17011Ha -4.629eV Energy of Lowest Unoccupied Molecular Orbital: -0.11740Ha -3.195eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.596592 21.009476 17.666195 -0.000467 0.000065 -0.000211 df S 14.148492 21.628050 21.509531 -0.000075 -0.000409 -0.000064 df Au 15.849372 18.788876 8.770404 -0.000186 -0.000167 0.000098 df S 13.657498 19.855390 4.865072 -0.000100 -0.000009 -0.000158 df Au 18.039813 24.255707 13.258581 0.000024 -0.000284 0.000020 df Au 21.890815 26.597016 16.081488 -0.000505 -0.000180 -0.000029 df Au 13.681459 25.287159 10.429395 0.001023 0.000679 0.000016 df Au 14.677374 15.470286 13.198432 0.000143 0.000217 -0.000193 df Au 10.707140 17.614174 15.971274 0.000856 -0.000618 -0.000277 df Au 16.049080 11.194784 10.394903 -0.000904 0.000777 0.000066 df Au 23.350676 22.511309 13.297094 -0.000414 -0.000061 0.000344 df Au 27.307300 20.289405 15.901946 0.000039 0.001108 0.000447 df Au 22.004350 26.861216 10.719847 0.000738 -0.000134 0.000221 df Au 27.071810 20.255333 10.506991 0.000293 -0.001191 -0.000349 df Au 13.530254 20.931842 13.199488 0.000161 -0.000298 0.000100 df S 7.493576 15.801301 18.668653 -0.000363 -0.000223 0.000409 df S 30.549122 19.695554 7.605036 0.000042 0.000323 0.000404 df Au 24.000955 16.962444 13.302902 -0.000184 0.000189 0.000154 df Au 21.807529 19.766443 17.728295 -0.000164 0.000106 0.000111 df S 23.587187 21.539547 21.584078 0.000106 -0.000232 -0.000067 df Au 20.396345 21.641156 8.804369 -0.000114 0.000265 -0.000303 df S 22.482133 23.079077 4.963766 0.000195 -0.000246 -0.000486 df Au 24.047964 12.447868 16.091077 0.000692 0.000511 -0.000008 df S 21.043448 30.786423 8.606870 0.000635 0.000125 -0.000307 df S 21.878801 30.112448 18.983343 0.000341 -0.000174 0.000038 df Au 19.813688 13.245554 13.258337 -0.000438 0.000150 0.000331 df S 27.085017 10.644308 18.986795 0.000158 -0.000330 0.000332 df Au 24.280221 12.266959 10.709926 -0.000616 -0.000574 -0.000073 df S 28.142987 11.205731 8.528398 -0.000126 0.000265 -0.000162 df S 30.948351 18.569294 18.031907 -0.000098 -0.000131 -0.000096 df Au 15.864002 10.904157 15.766048 0.000993 -0.000117 -0.000109 df S 12.556449 8.560604 17.866754 -0.000039 -0.000129 0.000360 df S 13.729701 8.491999 7.546938 -0.000105 -0.000036 -0.000138 df S 12.492254 28.637385 7.576584 -0.000014 -0.000331 -0.000647 df Au 18.128641 15.874798 17.687060 0.000042 0.000063 -0.000011 df S 18.710419 13.451132 21.548030 0.000302 0.000008 -0.000154 df Au 20.581230 16.273636 8.802452 0.000113 -0.000242 0.000121 df S 20.784280 13.786252 4.935208 -0.000011 -0.000028 0.000365 df Au 13.448058 25.464734 15.801726 -0.001015 -0.000347 -0.000184 df Au 10.480629 17.585337 10.589177 -0.000424 0.000914 -0.000039 df S 7.564515 14.800347 8.476219 -0.000017 0.000121 0.000144 df S 13.086443 29.426403 18.021461 -0.000233 -0.000294 0.000113 df Au 9.959188 12.149521 18.127380 -0.000399 -0.000234 0.000013 df Au 10.620813 11.598097 8.179889 0.000154 0.000018 0.000217 df Au 17.494823 29.833738 18.336932 0.000031 0.000157 -0.000275 df Au 16.735140 29.764678 8.243615 -0.000346 -0.000190 0.000281 df Au 29.072771 14.562809 18.336500 0.000171 0.000564 0.000110 df Au 29.407135 15.439119 8.170849 0.000008 -0.000372 -0.000241 df Au 20.713154 9.914210 7.120214 -0.000236 0.000366 -0.000144 df S 20.791668 5.807953 8.846820 0.000168 0.000013 -0.000147 df Au 20.923817 6.298504 13.247755 0.000152 -0.000012 0.000306 df Au 20.008821 9.800180 19.374896 -0.000068 0.000111 0.000215 df S 21.207174 5.876733 17.642176 -0.000148 -0.000301 -0.000179 df Au 25.874721 24.938334 7.155562 0.000211 0.000125 0.000094 df S 29.390889 27.062985 8.885364 0.000291 0.000258 0.000027 df Au 28.821644 26.953252 13.276558 0.000097 0.000117 -0.000423 df Au 26.159296 24.459002 19.416649 0.000160 0.000224 0.000090 df S 28.956004 27.459052 17.676443 -0.000196 0.000187 0.000027 df Au 10.310929 21.844732 7.013860 -0.000075 -0.000218 0.000092 df S 6.717620 23.856814 8.709422 0.000418 0.000150 0.000022 df Au 6.978147 23.406923 13.106979 -0.000031 0.000018 0.000305 df Au 10.361211 22.348361 19.283447 -0.000185 -0.000172 0.000103 df S 6.397358 23.327587 17.496600 -0.000209 0.000280 -0.000054 df Au 18.912565 18.888844 13.234704 0.000190 0.000048 -0.000221 df C 7.212492 15.770838 5.157780 0.000280 -0.000504 0.000749 df C 12.932237 5.807038 9.606207 0.000387 0.000103 -0.000251 df C 4.804733 15.562739 16.475237 -0.000089 0.000423 0.000029 df C 13.476851 8.064254 21.180562 -0.000306 0.000123 -0.000311 df C 5.871985 26.678780 18.234057 0.000036 0.000057 -0.000100 df C 4.014081 21.828191 7.899406 -0.000500 -0.000254 0.000059 df C 15.499362 22.462808 3.503670 0.000443 0.000306 -0.000178 df C 13.773745 18.462098 22.866124 0.000217 0.000661 -0.000369 df C 12.155551 28.851700 21.319513 -0.000329 -0.000109 -0.000031 df C 23.058135 32.713334 16.996692 0.000176 0.000120 0.000163 df C 22.094842 30.608492 5.300464 -0.000552 0.000195 0.000121 df C 10.531150 30.653486 9.626046 -0.000024 -0.000293 0.000024 df C 23.789615 20.205833 3.529847 -0.000006 0.000538 0.000374 df C 28.879076 30.425727 8.180226 -0.000112 0.000255 0.000213 df C 32.143130 26.306760 18.448341 0.000276 -0.000132 -0.000175 df C 21.016054 23.465828 22.901842 -0.000257 0.000084 0.000038 df C 30.948983 19.610884 21.348964 0.000130 -0.000071 0.000201 df C 28.679049 8.314592 16.955346 -0.000343 0.000077 0.000275 df C 27.425545 10.343414 5.237495 0.000043 0.000371 -0.000129 df C 33.318341 20.329131 9.604321 -0.000839 0.000176 -0.000631 df C 17.626955 14.018298 3.519382 -0.000234 0.000008 -0.000099 df C 23.949393 4.543988 8.141003 0.000210 0.000087 0.000085 df C 18.610358 3.695681 18.377339 0.000036 0.000085 -0.000045 df C 21.610238 14.695815 22.981738 -0.000673 -0.000314 -0.000317 df H 6.131223 14.289669 4.188303 -0.000347 -0.000001 0.000039 df H 9.051155 16.036606 4.245316 0.000472 -0.000129 -0.000225 df H 6.157673 17.554295 5.111663 -0.000268 0.000304 -0.000094 df H 12.368442 6.431606 11.498229 -0.000161 -0.000056 0.000131 df H 14.627272 4.618429 9.731371 0.000113 -0.000029 -0.000008 df H 11.388343 4.754001 8.708615 0.000006 0.000227 -0.000023 df H 3.465432 14.182250 17.250070 0.000089 -0.000102 0.000040 df H 5.417512 14.985622 14.583982 0.000228 -0.000032 0.000095 df H 3.927553 17.440115 16.392964 -0.000076 0.000102 0.000030 df H 15.013826 6.675597 21.211342 0.000349 -0.000123 -0.000334 df H 11.827453 7.327559 22.198952 -0.000024 -0.000010 0.000122 df H 14.127021 9.826149 22.048589 0.000125 0.000180 -0.000249 df H 5.676579 26.848291 20.291285 0.000112 0.000053 -0.000173 df H 4.107260 27.260137 17.314081 0.000276 -0.000113 -0.000116 df H 7.441764 27.846437 17.557119 0.000052 -0.000209 0.000118 df H 4.280035 19.907959 8.626609 0.000170 -0.000156 -0.000111 df H 3.830249 21.803828 5.833150 -0.000079 -0.000126 -0.000170 df H 2.319563 22.677914 8.742521 -0.000220 0.000189 0.000124 df H 14.369159 23.320294 1.993018 0.000002 -0.000283 0.000212 df H 17.245399 21.660868 2.725706 -0.000105 0.000197 0.000101 df H 15.974210 23.878242 4.934472 -0.000139 -0.000259 -0.000054 df H 15.591550 17.891373 23.684244 0.000048 -0.000290 0.000154 df H 13.209526 17.082851 21.429511 0.000021 -0.000053 -0.000025 df H 12.328944 18.577438 24.349362 -0.000101 0.000121 -0.000001 df H 13.314852 27.381953 22.199288 -0.000252 0.000133 0.000101 df H 10.171300 28.263278 21.337022 0.000580 0.000094 0.000043 df H 12.373008 30.641486 22.343434 -0.000004 -0.000159 -0.000342 df H 22.189772 32.688782 15.118705 -0.000151 -0.000053 0.000094 df H 25.110438 32.465850 16.832708 -0.000005 0.000058 -0.000012 df H 22.634828 34.500218 17.960352 0.000157 0.000052 0.000102 df H 21.307383 32.245565 4.299912 -0.000220 0.000213 0.000032 df H 21.471414 28.849130 4.409873 0.000234 0.000078 0.000363 df H 24.164394 30.684769 5.278085 -0.000046 -0.000411 0.000205 df H 8.651122 29.780373 9.684295 -0.000111 -0.000211 -0.000271 df H 10.415904 32.535967 8.760888 -0.000154 0.000363 -0.000015 df H 11.306329 30.793092 11.541491 0.000011 0.000229 0.000443 df H 25.035598 20.778577 1.974453 0.000062 -0.000184 -0.000130 df H 22.201016 19.091238 2.798198 -0.000112 -0.000078 -0.000044 df H 24.838348 19.066323 4.903475 0.000250 -0.000218 -0.000281 df H 28.978253 30.671465 6.124127 0.000067 0.000163 0.000270 df H 30.403446 31.501729 9.083253 -0.000148 0.000031 -0.000147 df H 27.046616 31.059547 8.903199 0.000132 -0.000447 -0.000064 df H 33.514683 27.573577 17.545227 0.000094 -0.000024 -0.000092 df H 32.414785 24.372020 17.764006 -0.000229 -0.000063 -0.000007 df H 32.369295 26.391536 20.508366 0.000099 -0.000037 0.000050 df H 19.610649 22.179236 23.716580 -0.000090 0.000445 -0.000252 df H 20.111331 24.620645 21.442709 0.000031 -0.000125 0.000090 df H 21.822388 24.676929 24.377909 0.000026 -0.000197 -0.000111 df H 31.442039 21.621032 21.389929 -0.000255 -0.000531 -0.000189 df H 32.388486 18.503225 22.348537 -0.000263 0.000082 -0.000197 df H 29.098550 19.335519 22.230034 0.000260 -0.000047 -0.000076 df H 28.975460 9.056225 15.046010 -0.000269 0.000049 0.000082 df H 27.453377 6.643458 16.879157 0.000194 -0.000060 0.000000 df H 30.494405 7.826059 17.830565 -0.000048 -0.000067 0.000038 df H 26.490596 8.494785 5.246192 -0.000071 -0.000252 0.000059 df H 29.225764 10.216978 4.215209 -0.000104 -0.000201 -0.000035 df H 26.189498 11.739966 4.341738 -0.000117 0.000017 0.000031 df H 33.568348 22.388839 9.654072 0.000247 0.000385 -0.000028 df H 34.973437 19.435377 8.726744 0.000466 -0.000209 -0.000098 df H 33.055987 19.611679 11.528609 0.000168 0.000249 0.000225 df H 17.485127 12.567106 2.045846 0.000147 -0.000179 0.000103 df H 17.438150 15.907174 2.687170 -0.000047 -0.000297 0.000098 df H 16.142646 13.745532 4.934216 0.000215 -0.000078 -0.000147 df H 24.118555 4.370089 6.080193 0.000053 -0.000098 -0.000471 df H 24.081168 2.667472 9.015437 -0.000094 -0.000077 0.000209 df H 25.430028 5.778945 8.895806 -0.000065 0.000095 0.000237 df H 18.488528 3.524769 20.440155 0.000044 -0.000004 -0.000029 df H 19.085169 1.853167 17.553952 -0.000204 0.000311 0.000167 df H 16.817187 4.369701 17.592173 0.000170 -0.000096 -0.000104 df H 23.115017 14.924021 21.578552 0.000264 -0.000186 -0.000014 df H 22.213575 13.370770 24.459461 0.000187 -0.000460 0.000249 df H 21.163902 16.542564 23.815886 -0.000048 0.000365 0.000238 df binding energy -20.8425316Ha -567.15438eV -13079.147kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.3860293Ha Electrostatic = 3.3002178Ha Exchange-correlation = 7.3382961Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4009385Ha ===================== Total DFT-D energy = -18979.0249417Ha Total Energy Binding E Time Iter Ef -18979.024942Ha -20.8425316Ha 332.4m 15 Df binding energy extrapolated to T=0K -20.8425316 Ha -567.15438 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 356 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.782538 11.117736 9.348548 2 S 7.487060 11.445071 11.382354 3 Au 8.387126 9.942645 4.641098 4 S 7.227236 10.507020 2.574485 5 Au 9.546258 12.835567 7.016139 6 Au 11.584120 14.074535 8.509957 7 Au 7.239916 13.381389 5.518998 8 Au 7.766932 8.186523 6.984309 9 Au 5.665974 9.321019 8.451634 10 Au 8.492807 5.924024 5.500746 11 Au 12.356646 11.912472 7.036519 12 Au 14.450401 10.736691 8.414947 13 Au 11.644200 14.214344 5.672699 14 Au 14.325785 10.718661 5.560060 15 Au 7.159902 11.076654 6.984868 16 S 3.965430 8.361689 9.879026 17 S 16.165899 10.422438 4.024412 18 Au 12.700758 8.976139 7.039593 19 Au 11.540047 10.459951 9.381410 20 S 12.481802 11.398238 11.421802 21 Au 10.793281 11.452007 4.659072 22 S 11.897032 12.212922 2.626712 23 Au 12.725635 6.587128 8.515031 24 S 11.135713 16.291473 4.554559 25 S 11.577763 15.934821 10.045553 26 Au 10.484952 7.009245 7.016010 27 S 14.332774 5.632725 10.047379 28 Au 12.848540 6.491395 5.667449 29 S 14.892627 5.929818 4.513034 30 S 16.377162 9.826447 9.542074 31 Au 8.394868 5.770232 8.343034 32 S 6.644587 4.530076 9.454679 33 S 7.265445 4.493772 3.993668 34 S 6.610616 15.154251 4.009356 35 Au 9.593264 8.400581 9.359589 36 S 9.901127 7.118033 11.402727 37 Au 10.891118 8.611637 4.658057 38 S 10.998567 7.295370 2.611599 39 Au 7.116406 13.475357 8.361913 40 Au 5.546110 9.305759 5.603551 41 S 4.002969 7.832007 4.485422 42 S 6.925047 15.571782 9.536547 43 Au 5.270175 6.429250 9.592596 44 Au 5.620292 6.137449 4.328611 45 Au 9.257861 15.787334 9.703487 46 Au 8.855855 15.750789 4.362333 47 Au 15.384648 7.706307 9.703258 48 Au 15.561586 8.170030 4.323827 49 Au 10.960929 5.246374 3.767855 50 S 11.002477 3.073436 4.681536 51 Au 11.072407 3.333025 7.010410 52 Au 10.588212 5.186032 10.252753 53 S 11.222353 3.109833 9.335838 54 Au 13.692313 13.196798 3.786560 55 S 15.552989 14.321115 4.701932 56 Au 15.251757 14.263047 7.025652 57 Au 13.842903 12.943146 10.274848 58 S 15.322858 14.530705 9.353971 59 Au 5.456309 11.559734 3.711575 60 S 3.554811 12.624482 4.608828 61 Au 3.692676 12.386410 6.935915 62 Au 5.482917 11.826243 10.204361 63 S 3.385336 12.344428 9.258802 64 Au 10.008098 9.995546 7.003504 65 C 3.816686 8.345568 2.729380 66 C 6.843445 3.072952 5.083386 67 C 2.542555 8.235447 8.718320 68 C 7.131642 4.267420 11.208270 69 C 3.107321 14.117802 9.649047 70 C 2.124160 11.550981 4.180186 71 C 8.201909 11.886806 1.854062 72 C 7.288752 9.769721 12.100232 73 C 6.432441 15.267662 11.281800 74 C 12.201840 17.311151 8.994262 75 C 11.692087 16.197317 2.804885 76 C 5.572844 16.221126 5.093884 77 C 12.588922 10.692466 1.867915 78 C 15.282149 16.100601 4.328789 79 C 17.009412 13.920938 9.762442 80 C 11.121217 12.417581 12.119133 81 C 16.377496 10.377633 11.297385 82 C 15.176299 4.399893 8.972382 83 C 14.512973 5.473499 2.771563 84 C 17.631307 10.757713 5.082388 85 C 9.327783 7.418164 1.862377 86 C 12.673473 2.404575 4.308033 87 C 9.848177 1.955670 9.724869 88 C 11.435645 7.776690 12.161412 89 H 3.244504 7.561767 2.216355 90 H 4.789665 8.486206 2.246525 91 H 3.258500 9.289333 2.704976 92 H 6.545097 3.403459 6.084601 93 H 7.740419 2.443967 5.149620 94 H 6.026451 2.515709 4.608401 95 H 1.833828 7.504924 9.128344 96 H 2.866824 7.930050 7.717511 97 H 2.078372 9.228912 8.674783 98 H 7.944975 3.532574 11.224559 99 H 6.258819 3.877577 11.747179 100 H 7.475698 5.199774 11.667611 101 H 3.003916 14.207504 10.737686 102 H 2.173469 14.425443 9.162217 103 H 3.938012 14.735700 9.290827 104 H 2.264897 10.534838 4.565005 105 H 2.026880 11.538089 3.086770 106 H 1.227460 12.000635 4.626343 107 H 7.603831 12.340568 1.054660 108 H 9.125872 11.462438 1.442382 109 H 8.453188 12.635821 2.611210 110 H 8.250693 9.467707 12.533162 111 H 6.990180 9.039856 11.340009 112 H 6.524196 9.830757 12.885127 113 H 7.045916 14.489905 11.747357 114 H 5.382420 14.956283 11.291066 115 H 6.547514 16.214776 11.823636 116 H 11.742322 17.298158 8.000474 117 H 13.287871 17.180188 8.907486 118 H 11.977835 18.256729 9.504209 119 H 11.275381 17.063618 2.275416 120 H 11.362183 15.266302 2.333604 121 H 12.787247 16.237681 2.793042 122 H 4.577977 15.759095 5.124708 123 H 5.511859 17.217292 4.636062 124 H 5.983052 16.295002 6.107494 125 H 13.248268 10.995550 1.044835 126 H 11.748272 10.102648 1.480743 127 H 13.143888 10.089464 2.594807 128 H 15.334631 16.230640 3.240748 129 H 16.088811 16.669997 4.806650 130 H 14.312453 16.436005 4.711370 131 H 17.735207 14.591308 9.284534 132 H 17.153165 12.897118 9.400307 133 H 17.129093 13.965800 10.852560 134 H 10.377509 11.736746 12.550274 135 H 10.642458 13.028684 11.346993 136 H 11.547911 13.058468 12.900234 137 H 16.638411 11.441358 11.319063 138 H 17.139249 9.791485 11.826337 139 H 15.398290 10.231916 11.763628 140 H 15.333153 4.792348 7.962006 141 H 14.527702 3.515566 8.932065 142 H 16.136944 4.141372 9.435529 143 H 14.018220 4.495247 2.776165 144 H 15.465609 5.406592 2.230593 145 H 13.858885 6.212523 2.297549 146 H 17.763605 11.847664 5.108715 147 H 18.507146 10.284758 4.617994 148 H 17.492475 10.378054 6.100677 149 H 9.252731 6.650226 1.082615 150 H 9.227872 8.417714 1.421989 151 H 8.542320 7.273822 2.611075 152 H 12.762989 2.312551 3.217500 153 H 12.743205 1.411565 4.770764 154 H 13.456991 3.058086 4.707458 155 H 9.783707 1.865227 10.816464 156 H 10.099436 0.980654 9.289151 157 H 8.899272 2.312346 9.309377 158 H 12.231940 7.897452 11.418878 159 H 11.754918 7.075507 12.943389 160 H 11.199455 8.753948 12.602824 ---------------------------------------------------------------------- Energy is -20.842531608 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.839 4.544 Dihedral: 7 39 9 40 -5.145 -5.496 Dihedral: 40 9 31 10 5.547 5.258 Dihedral: 10 31 23 28 -5.024 -5.341 Dihedral: 28 23 12 14 5.189 4.829 Dihedral: 14 12 6 13 -4.888 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 356 -18979.0249417 -0.0000472 0.000839 0.012552 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624007Ha -20.4415968Ha 1.47E-02 332.5m 1 Ef -18978.617074Ha -20.4346643Ha 1.15E-02 332.5m 2 Ef -18978.624860Ha -20.4424496Ha 2.53E-03 332.6m 3 Ef -18978.624139Ha -20.4417288Ha 1.23E-03 332.6m 4 Ef -18978.624033Ha -20.4416230Ha 8.43E-04 332.7m 5 Ef -18978.623994Ha -20.4415841Ha 5.76E-04 332.7m 6 Ef -18978.623993Ha -20.4415829Ha 9.15E-05 332.8m 7 Ef -18978.624014Ha -20.4416041Ha 3.88E-05 332.8m 8 Ef -18978.624019Ha -20.4416086Ha 1.85E-05 332.9m 9 Ef -18978.624020Ha -20.4416101Ha 1.07E-05 332.9m 10 Ef -18978.624021Ha -20.4416109Ha 6.35E-06 333.0m 11 Ef -18978.624022Ha -20.4416120Ha 2.51E-06 333.0m 12 Ef -18978.624023Ha -20.4416125Ha 1.06E-06 333.1m 13 Ef -18978.624023Ha -20.4416126Ha 6.33E-07 333.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17009Ha -4.628eV Energy of Lowest Unoccupied Molecular Orbital: -0.11739Ha -3.194eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.592124 21.013261 17.665550 -0.000700 0.000151 -0.000063 df S 14.148422 21.627097 21.509611 -0.000074 -0.000450 -0.000210 df Au 15.851154 18.789142 8.771768 -0.000153 -0.000116 0.000077 df S 13.657031 19.855270 4.867625 -0.000135 -0.000004 -0.000159 df Au 18.039501 24.260755 13.256511 0.000176 -0.000078 -0.000035 df Au 21.886870 26.598626 16.081904 -0.000570 -0.000142 -0.000052 df Au 13.680671 25.288718 10.425173 0.000991 0.000716 -0.000122 df Au 14.679077 15.468443 13.201282 0.000187 0.000046 -0.000082 df Au 10.708103 17.612930 15.969277 0.000706 -0.000807 -0.000118 df Au 16.049177 11.193245 10.396686 -0.000769 0.000882 0.000240 df Au 23.350418 22.511688 13.298941 -0.000233 -0.000232 0.000257 df Au 27.307970 20.288909 15.900753 -0.000022 0.001106 0.000295 df Au 22.003100 26.861023 10.719705 0.000644 -0.000095 0.000249 df Au 27.069623 20.258866 10.509761 0.000164 -0.001129 -0.000143 df Au 13.528512 20.934913 13.196016 0.000137 -0.000130 0.000002 df S 7.495048 15.802780 18.663411 -0.000345 -0.000147 0.000124 df S 30.548159 19.697836 7.609857 0.000037 0.000322 0.000431 df Au 24.000002 16.963579 13.303258 -0.000111 0.000220 0.000186 df Au 21.806399 19.764767 17.729139 -0.000122 0.000014 0.000088 df S 23.589203 21.538091 21.583963 -0.000021 -0.000047 0.000071 df Au 20.396192 21.639524 8.806100 -0.000203 0.000223 -0.000191 df S 22.480605 23.076902 4.962889 0.000088 -0.000295 -0.000644 df Au 24.050538 12.449931 16.088266 0.000693 0.000605 -0.000088 df S 21.039853 30.783533 8.604776 0.000401 0.000022 -0.000022 df S 21.882219 30.115318 18.982993 0.000429 -0.000028 -0.000112 df Au 19.811852 13.246816 13.259180 -0.000426 0.000084 0.000133 df S 27.088050 10.641395 18.981925 0.000190 -0.000448 0.000240 df Au 24.275489 12.267587 10.708939 -0.000737 -0.000561 -0.000011 df S 28.141883 11.207739 8.532145 -0.000099 0.000258 0.000012 df S 30.949640 18.569911 18.031085 -0.000030 0.000156 0.000190 df Au 15.861809 10.902263 15.766606 0.000909 -0.000156 -0.000120 df S 12.555338 8.558799 17.867588 -0.000043 -0.000165 0.000267 df S 13.730674 8.487732 7.547544 0.000056 -0.000105 -0.000332 df S 12.489128 28.641390 7.576651 0.000192 -0.000298 -0.000577 df Au 18.124071 15.878161 17.690979 -0.000008 0.000145 0.000124 df S 18.708632 13.454173 21.551141 0.000109 -0.000010 -0.000134 df Au 20.581510 16.271693 8.800951 0.000096 -0.000308 0.000043 df S 20.784475 13.787291 4.930965 -0.000066 -0.000000 0.000146 df Au 13.446804 25.465525 15.799919 -0.001020 -0.000426 -0.000221 df Au 10.483792 17.583576 10.587946 -0.000447 0.000886 0.000002 df S 7.568818 14.801352 8.471738 0.000170 0.000300 -0.000021 df S 13.089241 29.426232 18.023619 -0.000287 -0.000248 0.000066 df Au 9.959383 12.149568 18.126870 -0.000456 -0.000159 0.000004 df Au 10.620559 11.596568 8.173501 -0.000098 0.000181 0.000165 df Au 17.496870 29.834651 18.341384 -0.000042 0.000153 -0.000215 df Au 16.732187 29.763553 8.241306 -0.000462 -0.000252 0.000336 df Au 29.074616 14.560343 18.334875 0.000068 0.000289 0.000092 df Au 29.403960 15.441731 8.172722 0.000018 -0.000331 -0.000272 df Au 20.711703 9.916133 7.119230 -0.000265 0.000348 -0.000044 df S 20.788604 5.809422 8.845327 0.000128 0.000067 -0.000148 df Au 20.920649 6.299400 13.245568 0.000139 -0.000070 0.000210 df Au 20.008321 9.804770 19.374810 -0.000006 0.000078 0.000202 df S 21.206993 5.882367 17.640375 -0.000141 -0.000223 -0.000100 df Au 25.873956 24.936841 7.156199 0.000371 0.000229 0.000180 df S 29.389890 27.059805 8.886856 0.000209 0.000361 -0.000151 df Au 28.819074 26.953783 13.279754 0.000099 0.000116 -0.000067 df Au 26.158378 24.459014 19.416940 0.000187 0.000223 0.000141 df S 28.951334 27.461621 17.677257 -0.000382 0.000162 -0.000199 df Au 10.312291 21.845717 7.016300 0.000028 -0.000245 0.000106 df S 6.718293 23.858884 8.709775 0.000349 0.000089 0.000049 df Au 6.980111 23.407855 13.106750 0.000013 -0.000009 0.000230 df Au 10.362713 22.347726 19.283322 -0.000072 -0.000187 0.000118 df S 6.398872 23.327066 17.496649 -0.000251 0.000513 -0.000009 df Au 18.912032 18.891138 13.236571 0.000253 0.000084 -0.000187 df C 7.213214 15.771176 5.155030 0.000240 -0.000638 0.000870 df C 12.928409 5.804523 9.610232 0.000224 -0.000349 0.000172 df C 4.806077 15.560395 16.471326 -0.000207 0.000372 -0.000208 df C 13.477304 8.061997 21.181649 -0.000121 0.000167 0.000065 df C 5.870670 26.675957 18.236945 0.000125 -0.000013 -0.000188 df C 4.015109 21.831404 7.899082 -0.000356 -0.000131 0.000111 df C 15.497740 22.461439 3.503892 0.000341 0.000052 -0.000095 df C 13.775167 18.461370 22.866891 0.000157 0.000820 -0.000311 df C 12.156262 28.852106 21.321493 -0.000067 -0.000158 0.000023 df C 23.056597 32.712939 16.991393 0.000110 -0.000246 0.000248 df C 22.099117 30.606285 5.297987 -0.000074 0.000044 -0.000751 df C 10.531658 30.655931 9.631885 -0.000122 -0.000251 0.000213 df C 23.788177 20.203790 3.527635 0.000101 0.000456 0.000239 df C 28.881362 30.421239 8.178056 -0.000023 0.000147 0.000312 df C 32.138525 26.309371 18.451359 0.000334 -0.000085 -0.000128 df C 21.019504 23.462443 22.902209 0.000041 -0.000172 -0.000151 df C 30.948317 19.613726 21.345391 0.000048 -0.000206 -0.000058 df C 28.685393 8.314629 16.950344 0.000022 0.000107 0.000340 df C 27.429452 10.342897 5.240198 0.000144 0.000424 -0.000060 df C 33.317792 20.323702 9.611495 -0.000821 0.000134 -0.000454 df C 17.626334 14.021380 3.519188 -0.000005 0.000061 0.000022 df C 23.946244 4.544097 8.140858 0.000243 -0.000065 0.000120 df C 18.612551 3.698701 18.378300 0.000019 -0.000073 -0.000205 df C 21.611279 14.698478 22.981844 -0.000495 -0.000314 -0.000193 df H 6.131773 14.291575 4.183738 -0.000336 0.000128 -0.000026 df H 9.050759 16.039174 4.242154 0.000317 -0.000112 -0.000101 df H 6.158236 17.553920 5.109927 -0.000147 0.000113 -0.000114 df H 12.365662 6.433427 11.500155 -0.000065 -0.000058 -0.000114 df H 14.623207 4.616845 9.735459 0.000001 0.000186 -0.000094 df H 11.384095 4.753287 8.712285 0.000089 0.000327 -0.000015 df H 3.470038 14.179157 17.249597 0.000220 -0.000080 0.000105 df H 5.420213 14.981797 14.581681 0.000273 0.000001 0.000313 df H 3.928323 17.437318 16.389107 0.000005 0.000103 0.000110 df H 15.010056 6.669693 21.210987 0.000071 -0.000068 -0.000353 df H 11.827527 7.326743 22.198702 0.000217 0.000012 -0.000085 df H 14.129765 9.822749 22.048963 0.000049 0.000065 -0.000337 df H 5.671729 26.843491 20.294298 0.000036 0.000050 -0.000074 df H 4.106343 27.255854 17.315646 0.000316 -0.000183 -0.000082 df H 7.439841 27.845252 17.561934 0.000027 -0.000271 0.000082 df H 4.278437 19.911700 8.628300 0.000116 -0.000105 -0.000109 df H 3.831429 21.804550 5.832897 -0.000171 -0.000135 -0.000131 df H 2.319474 22.681557 8.738935 -0.000189 0.000093 0.000023 df H 14.367321 23.317605 1.992248 -0.000048 -0.000183 0.000192 df H 17.244166 21.659033 2.727178 -0.000082 0.000198 0.000147 df H 15.973904 23.880891 4.930869 -0.000052 -0.000082 -0.000093 df H 15.593714 17.893025 23.685969 0.000194 -0.000333 0.000117 df H 13.214492 17.079550 21.430863 0.000022 -0.000183 -0.000053 df H 12.328235 18.575247 24.348418 -0.000195 0.000103 0.000005 df H 13.312431 27.380920 22.203816 -0.000257 -0.000040 0.000170 df H 10.171278 28.264945 21.335193 0.000495 0.000107 -0.000019 df H 12.370542 30.643597 22.344122 -0.000095 0.000048 -0.000320 df H 22.186950 32.681546 15.113706 -0.000316 -0.000085 0.000053 df H 25.110403 32.471058 16.828713 0.000248 0.000071 0.000027 df H 22.628121 34.502644 17.949182 0.000103 0.000274 0.000153 df H 21.315894 32.244137 4.298221 -0.000040 -0.000135 0.000237 df H 21.473266 28.849240 4.407801 0.000217 0.000493 0.000614 df H 24.167225 30.681579 5.283183 -0.000512 -0.000307 0.000297 df H 8.650118 29.785818 9.688411 -0.000153 -0.000263 -0.000293 df H 10.421560 32.540682 8.771392 -0.000070 0.000340 -0.000010 df H 11.309676 30.788866 11.546163 0.000041 0.000229 0.000266 df H 25.036408 20.778995 1.974970 0.000029 -0.000071 -0.000165 df H 22.198224 19.093362 2.792360 -0.000197 -0.000040 -0.000021 df H 24.832451 19.060756 4.902351 0.000271 -0.000324 -0.000134 df H 28.982053 30.664737 6.121750 0.000066 0.000168 0.000281 df H 30.405398 31.498084 9.080278 -0.000179 0.000023 -0.000213 df H 27.048396 31.056531 8.898354 0.000124 -0.000490 -0.000096 df H 33.511792 27.576599 17.552323 0.000065 -0.000160 -0.000005 df H 32.411038 24.376143 17.764081 -0.000230 0.000049 0.000029 df H 32.363262 26.389866 20.511411 0.000145 -0.000096 -0.000062 df H 19.615827 22.174855 23.719387 -0.000137 0.000310 -0.000198 df H 20.112161 24.617425 21.444249 -0.000007 0.000016 0.000046 df H 21.825912 24.675953 24.376742 0.000058 -0.000083 -0.000088 df H 31.440781 21.624278 21.384447 -0.000263 -0.000461 -0.000215 df H 32.386601 18.507916 22.349602 -0.000185 0.000049 -0.000095 df H 29.096719 19.340179 22.223984 0.000319 -0.000010 -0.000193 df H 28.982700 9.058898 15.042183 -0.000365 0.000087 0.000079 df H 27.457295 6.645166 16.871057 0.000055 -0.000026 0.000022 df H 30.498700 7.824298 17.828111 -0.000129 -0.000047 0.000068 df H 26.496252 8.493136 5.248595 -0.000098 -0.000319 0.000033 df H 29.230399 10.217264 4.218694 -0.000089 -0.000231 -0.000136 df H 26.192547 11.737328 4.341553 -0.000184 0.000052 -0.000067 df H 33.570859 22.382993 9.666624 0.000311 0.000421 -0.000051 df H 34.971018 19.430813 8.729287 0.000445 -0.000186 -0.000232 df H 33.053599 19.600473 11.533293 0.000086 0.000235 0.000207 df H 17.483171 12.570220 2.045026 0.000174 -0.000339 0.000027 df H 17.437404 15.911366 2.688037 -0.000025 -0.000086 0.000025 df H 16.142650 13.747245 4.935363 0.000055 -0.000148 0.000006 df H 24.116325 4.374041 6.080184 0.000018 -0.000029 -0.000347 df H 24.076779 2.666594 9.012433 -0.000053 0.000040 0.000167 df H 25.427680 5.776638 8.897741 -0.000061 0.000029 0.000187 df H 18.494050 3.530206 20.441947 0.000111 0.000063 0.000132 df H 19.088826 1.856328 17.555440 -0.000185 0.000300 0.000146 df H 16.817825 4.371278 17.594624 0.000069 -0.000035 -0.000144 df H 23.114619 14.926129 21.577150 0.000256 -0.000141 0.000011 df H 22.214186 13.372585 24.458304 0.000086 -0.000390 0.000132 df H 21.167718 16.545466 23.816634 0.000015 0.000343 0.000218 df binding energy -20.8425768Ha -567.15561eV -13079.176kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.3806991Ha Electrostatic = 3.2942219Ha Exchange-correlation = 7.3389423Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4009642Ha ===================== Total DFT-D energy = -18979.0249869Ha Total Energy Binding E Time Iter Ef -18979.024987Ha -20.8425768Ha 333.3m 15 Df binding energy extrapolated to T=0K -20.8425768 Ha -567.15561 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 357 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.780174 11.119739 9.348207 2 S 7.487023 11.444567 11.382396 3 Au 8.388069 9.942786 4.641820 4 S 7.226989 10.506956 2.575836 5 Au 9.546093 12.838239 7.015044 6 Au 11.582033 14.075387 8.510177 7 Au 7.239499 13.382213 5.516764 8 Au 7.767833 8.185548 6.985818 9 Au 5.666484 9.320361 8.450578 10 Au 8.492859 5.923210 5.501689 11 Au 12.356509 11.912672 7.037497 12 Au 14.450756 10.736428 8.414316 13 Au 11.643539 14.214241 5.672624 14 Au 14.324628 10.720530 5.561526 15 Au 7.158980 11.078279 6.983031 16 S 3.966209 8.362471 9.876252 17 S 16.165390 10.423646 4.026963 18 Au 12.700254 8.976740 7.039781 19 Au 11.539449 10.459064 9.381856 20 S 12.482869 11.397467 11.421741 21 Au 10.793200 11.451143 4.659987 22 S 11.896224 12.211771 2.626248 23 Au 12.726997 6.588220 8.513544 24 S 11.133811 16.289944 4.553451 25 S 11.579572 15.936340 10.045368 26 Au 10.483981 7.009913 7.016456 27 S 14.334379 5.631184 10.044802 28 Au 12.846036 6.491728 5.666927 29 S 14.892043 5.930880 4.515017 30 S 16.377844 9.826773 9.541639 31 Au 8.393708 5.769229 8.343329 32 S 6.643999 4.529122 9.455120 33 S 7.265960 4.491514 3.993988 34 S 6.608962 15.156371 4.009391 35 Au 9.590845 8.402361 9.361663 36 S 9.900182 7.119642 11.404373 37 Au 10.891266 8.610609 4.657263 38 S 10.998671 7.295920 2.609354 39 Au 7.115742 13.475775 8.360957 40 Au 5.547784 9.304828 5.602900 41 S 4.005246 7.832538 4.483051 42 S 6.926528 15.571691 9.537688 43 Au 5.270279 6.429274 9.592327 44 Au 5.620158 6.136639 4.325231 45 Au 9.258945 15.787817 9.705843 46 Au 8.854292 15.750194 4.361111 47 Au 15.385624 7.705001 9.702398 48 Au 15.559905 8.171412 4.324818 49 Au 10.960161 5.247392 3.767335 50 S 11.000855 3.074214 4.680746 51 Au 11.070731 3.333499 7.009253 52 Au 10.587947 5.188461 10.252708 53 S 11.222257 3.112815 9.334885 54 Au 13.691908 13.196008 3.786898 55 S 15.552460 14.319432 4.702722 56 Au 15.250397 14.263328 7.027343 57 Au 13.842417 12.943153 10.275002 58 S 15.320386 14.532064 9.354402 59 Au 5.457029 11.560256 3.712866 60 S 3.555167 12.625577 4.609014 61 Au 3.693716 12.386903 6.935793 62 Au 5.483711 11.825907 10.204295 63 S 3.386137 12.344152 9.258828 64 Au 10.007816 9.996759 7.004492 65 C 3.817069 8.345747 2.727924 66 C 6.841419 3.071621 5.085516 67 C 2.543266 8.234206 8.716250 68 C 7.131882 4.266225 11.208846 69 C 3.106625 14.116309 9.650576 70 C 2.124704 11.552682 4.180014 71 C 8.201051 11.886082 1.854180 72 C 7.289505 9.769336 12.100638 73 C 6.432817 15.267877 11.282848 74 C 12.201026 17.310942 8.991458 75 C 11.694349 16.196148 2.803574 76 C 5.573114 16.222420 5.096974 77 C 12.588161 10.691385 1.866744 78 C 15.283359 16.098226 4.327641 79 C 17.006975 13.922319 9.764039 80 C 11.123042 12.415790 12.119327 81 C 16.377144 10.379137 11.295494 82 C 15.179656 4.399912 8.969736 83 C 14.515041 5.473226 2.772993 84 C 17.631016 10.754840 5.086184 85 C 9.327454 7.419795 1.862274 86 C 12.671807 2.404632 4.307956 87 C 9.849338 1.957268 9.725378 88 C 11.436196 7.778100 12.161468 89 H 3.244794 7.562776 2.213939 90 H 4.789455 8.487565 2.244851 91 H 3.258798 9.289134 2.704057 92 H 6.543627 3.404423 6.085620 93 H 7.738268 2.443129 5.151783 94 H 6.024204 2.515331 4.610342 95 H 1.836265 7.503287 9.128093 96 H 2.868253 7.928026 7.716293 97 H 2.078779 9.227431 8.672742 98 H 7.942979 3.529450 11.224371 99 H 6.258858 3.877145 11.747047 100 H 7.477150 5.197975 11.667809 101 H 3.001350 14.204963 10.739280 102 H 2.172983 14.423177 9.163045 103 H 3.936994 14.735073 9.293375 104 H 2.264052 10.536818 4.565900 105 H 2.027505 11.538471 3.086636 106 H 1.227413 12.002563 4.624445 107 H 7.602859 12.339145 1.054252 108 H 9.125219 11.461467 1.443161 109 H 8.453026 12.637223 2.609303 110 H 8.251838 9.468581 12.534075 111 H 6.992808 9.038109 11.340725 112 H 6.523821 9.829597 12.884628 113 H 7.044635 14.489359 11.749753 114 H 5.382409 14.957164 11.290098 115 H 6.546209 16.215893 11.824000 116 H 11.740828 17.294329 7.997829 117 H 13.287853 17.182944 8.905371 118 H 11.974286 18.258013 9.498298 119 H 11.279886 17.062862 2.274520 120 H 11.363163 15.266361 2.332508 121 H 12.788745 16.235992 2.795740 122 H 4.577446 15.761976 5.126886 123 H 5.514852 17.219787 4.641621 124 H 5.984823 16.292766 6.109966 125 H 13.248696 10.995770 1.045109 126 H 11.746794 10.103772 1.477653 127 H 13.140767 10.086518 2.594212 128 H 15.336642 16.227080 3.239491 129 H 16.089844 16.668068 4.805076 130 H 14.313395 16.434409 4.708806 131 H 17.733677 14.592908 9.288289 132 H 17.151183 12.899299 9.400347 133 H 17.125901 13.964916 10.854171 134 H 10.380249 11.734428 12.551759 135 H 10.642897 13.026981 11.347808 136 H 11.549775 13.057952 12.899616 137 H 16.637745 11.443075 11.316162 138 H 17.138251 9.793967 11.826900 139 H 15.397321 10.234382 11.760426 140 H 15.336984 4.793762 7.959980 141 H 14.529775 3.516471 8.927779 142 H 16.139217 4.140440 9.434230 143 H 14.021213 4.494374 2.777437 144 H 15.468061 5.406743 2.232436 145 H 13.860499 6.211127 2.297451 146 H 17.764933 11.844570 5.115357 147 H 18.505866 10.282343 4.619340 148 H 17.491211 10.372124 6.103156 149 H 9.251696 6.651874 1.082181 150 H 9.227477 8.419932 1.422448 151 H 8.542322 7.274729 2.611681 152 H 12.761809 2.314643 3.217495 153 H 12.740883 1.411101 4.769174 154 H 13.455749 3.056865 4.708482 155 H 9.786630 1.868104 10.817412 156 H 10.101372 0.982327 9.289939 157 H 8.899610 2.313181 9.310674 158 H 12.231730 7.898567 11.418136 159 H 11.755241 7.076467 12.942777 160 H 11.201474 8.755484 12.603220 ---------------------------------------------------------------------- Energy is -20.842576812 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.808 4.544 Dihedral: 7 39 9 40 -5.122 -5.496 Dihedral: 40 9 31 10 5.555 5.258 Dihedral: 10 31 23 28 -5.026 -5.341 Dihedral: 28 23 12 14 5.170 4.829 Dihedral: 14 12 6 13 -4.894 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 357 -18979.0249869 -0.0000452 0.000870 0.027646 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623900Ha -20.4414902Ha 1.47E-02 333.4m 1 Ef -18978.617000Ha -20.4345904Ha 1.15E-02 333.5m 2 Ef -18978.624797Ha -20.4423866Ha 2.52E-03 333.5m 3 Ef -18978.624089Ha -20.4416790Ha 1.24E-03 333.6m 4 Ef -18978.623980Ha -20.4415698Ha 8.50E-04 333.6m 5 Ef -18978.623939Ha -20.4415293Ha 5.75E-04 333.7m 6 Ef -18978.623937Ha -20.4415267Ha 9.17E-05 333.7m 7 Ef -18978.623958Ha -20.4415476Ha 3.88E-05 333.8m 8 Ef -18978.623962Ha -20.4415520Ha 1.85E-05 333.8m 9 Ef -18978.623964Ha -20.4415535Ha 1.07E-05 333.9m 10 Ef -18978.623964Ha -20.4415543Ha 6.37E-06 333.9m 11 Ef -18978.623965Ha -20.4415554Ha 2.51E-06 334.0m 12 Ef -18978.623966Ha -20.4415559Ha 1.05E-06 334.0m 13 Ef -18978.623966Ha -20.4415560Ha 6.29E-07 334.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17010Ha -4.629eV Energy of Lowest Unoccupied Molecular Orbital: -0.11746Ha -3.196eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.588291 21.013568 17.665631 -0.000814 0.000192 0.000034 df S 14.145597 21.620479 21.509888 -0.000082 -0.000330 -0.000365 df Au 15.853042 18.792198 8.772538 -0.000084 -0.000078 0.000046 df S 13.659166 19.862480 4.869276 -0.000117 -0.000013 -0.000153 df Au 18.038549 24.263199 13.255329 0.000247 0.000072 -0.000066 df Au 21.883200 26.599835 16.080744 -0.000631 -0.000128 -0.000062 df Au 13.679921 25.288376 10.422369 0.001006 0.000615 -0.000223 df Au 14.680321 15.466806 13.203666 0.000210 -0.000077 -0.000001 df Au 10.708647 17.611435 15.969035 0.000543 -0.000983 0.000122 df Au 16.049435 11.191156 10.398713 -0.000679 0.000918 0.000300 df Au 23.350702 22.512017 13.299429 -0.000012 -0.000388 0.000132 df Au 27.307499 20.290597 15.900524 -0.000108 0.001148 0.000115 df Au 22.000442 26.858919 10.717217 0.000557 -0.000072 0.000231 df Au 27.067756 20.261807 10.512154 -0.000080 -0.001057 0.000084 df Au 13.526529 20.937058 13.194175 0.000128 0.000048 -0.000103 df S 7.491906 15.801494 18.652935 -0.000109 -0.000049 -0.000023 df S 30.553984 19.698747 7.620187 -0.000159 0.000209 0.000262 df Au 23.999570 16.965036 13.303637 -0.000032 0.000225 0.000190 df Au 21.805012 19.765361 17.730625 -0.000129 -0.000072 0.000081 df S 23.585957 21.543392 21.585543 -0.000081 0.000101 0.000189 df Au 20.398298 21.637570 8.807061 -0.000271 0.000156 -0.000112 df S 22.484480 23.072568 4.962544 0.000140 -0.000202 -0.000615 df Au 24.050768 12.453106 16.087095 0.000673 0.000715 -0.000104 df S 21.036032 30.779870 8.602335 0.000035 -0.000039 0.000314 df S 21.884648 30.124022 18.974442 0.000360 0.000006 -0.000124 df Au 19.810573 13.248547 13.258123 -0.000331 0.000054 -0.000093 df S 27.094560 10.636723 18.970412 0.000113 -0.000290 0.000297 df Au 24.270914 12.269741 10.707735 -0.000861 -0.000518 0.000068 df S 28.139471 11.209685 8.534274 -0.000087 0.000182 0.000117 df S 30.949616 18.571753 18.031650 0.000089 0.000389 0.000339 df Au 15.860485 10.901112 15.768776 0.000758 -0.000264 -0.000039 df S 12.555123 8.558379 17.869230 -0.000088 -0.000111 0.000046 df S 13.729512 8.479550 7.555605 0.000222 -0.000070 -0.000422 df S 12.483735 28.650446 7.585234 0.000348 -0.000190 -0.000441 df Au 18.122979 15.879358 17.694013 -0.000061 0.000210 0.000237 df S 18.713114 13.456549 21.553837 -0.000082 -0.000027 -0.000141 df Au 20.580486 16.271103 8.798461 0.000065 -0.000282 -0.000010 df S 20.778947 13.786226 4.927284 -0.000084 0.000076 -0.000064 df Au 13.446873 25.465872 15.800073 -0.001017 -0.000462 -0.000241 df Au 10.487144 17.581914 10.586948 -0.000466 0.000843 0.000068 df S 7.573911 14.802395 8.466308 0.000312 0.000370 -0.000082 df S 13.091556 29.425615 18.026767 -0.000242 -0.000149 -0.000090 df Au 9.957995 12.148815 18.123548 -0.000477 -0.000111 0.000001 df Au 10.619460 11.592478 8.171148 -0.000284 0.000300 0.000113 df Au 17.498431 29.838131 18.340738 -0.000100 0.000115 -0.000142 df Au 16.728593 29.765642 8.243502 -0.000408 -0.000280 0.000342 df Au 29.077939 14.556873 18.329543 -0.000075 -0.000066 0.000083 df Au 29.404046 15.444054 8.177012 0.000047 -0.000201 -0.000321 df Au 20.709601 9.915521 7.119200 -0.000257 0.000237 0.000064 df S 20.787925 5.808830 8.844931 0.000025 0.000112 -0.000093 df Au 20.918266 6.298041 13.244187 0.000114 -0.000114 0.000049 df Au 20.010033 9.807129 19.374771 0.000080 0.000015 0.000165 df S 21.204980 5.884532 17.639940 -0.000058 -0.000062 0.000009 df Au 25.876149 24.934009 7.156567 0.000406 0.000240 0.000177 df S 29.390230 27.057935 8.888640 0.000191 0.000285 -0.000282 df Au 28.818628 26.954526 13.283141 0.000112 0.000114 0.000283 df Au 26.155779 24.461704 19.417730 0.000163 0.000182 0.000192 df S 28.949783 27.463519 17.678293 -0.000392 0.000162 -0.000389 df Au 10.313365 21.849263 7.018351 0.000117 -0.000246 0.000111 df S 6.716325 23.860095 8.709530 0.000155 -0.000007 0.000062 df Au 6.979824 23.409083 13.105775 0.000048 -0.000031 0.000087 df Au 10.362537 22.344977 19.282447 0.000009 -0.000215 0.000113 df S 6.399343 23.327980 17.496629 -0.000263 0.000515 0.000069 df Au 18.911329 18.892288 13.237976 0.000260 0.000092 -0.000167 df C 7.219532 15.771310 5.149438 0.000206 -0.000537 0.000808 df C 12.925357 5.801659 9.626798 0.000039 -0.000501 0.000480 df C 4.807714 15.556180 16.454381 -0.000245 0.000334 -0.000321 df C 13.478171 8.065088 21.184792 0.000167 0.000163 0.000368 df C 5.872469 26.676657 18.239384 0.000183 -0.000064 -0.000123 df C 4.015694 21.831907 7.898492 -0.000069 0.000023 0.000101 df C 15.498894 22.469800 3.507825 0.000127 -0.000154 0.000126 df C 13.772879 18.452196 22.864472 0.000118 0.000514 -0.000206 df C 12.161946 28.849123 21.326153 0.000265 -0.000159 0.000018 df C 23.053573 32.714645 16.970634 0.000029 -0.000473 0.000186 df C 22.097388 30.599265 5.293830 -0.000023 0.000099 -0.000815 df C 10.531913 30.659562 9.651122 -0.000215 -0.000221 0.000299 df C 23.791099 20.197617 3.527321 0.000179 0.000101 0.000116 df C 28.883063 30.418997 8.176583 0.000014 -0.000014 0.000237 df C 32.135427 26.308810 18.453840 0.000208 -0.000062 -0.000101 df C 21.015974 23.468443 22.899099 0.000268 -0.000291 -0.000344 df C 30.944639 19.613935 21.345495 -0.000092 -0.000275 -0.000316 df C 28.690643 8.315260 16.929574 0.000116 0.000037 0.000225 df C 27.429772 10.346051 5.241192 0.000089 0.000307 0.000042 df C 33.320177 20.317801 9.632909 -0.000477 0.000254 -0.000151 df C 17.618031 14.020481 3.523017 0.000181 -0.000007 0.000179 df C 23.946908 4.545647 8.141442 0.000295 -0.000098 0.000067 df C 18.609376 3.700891 18.378787 -0.000105 -0.000105 -0.000193 df C 21.619932 14.699939 22.979843 -0.000067 -0.000172 -0.000030 df H 6.132836 14.294369 4.179376 -0.000365 0.000017 -0.000064 df H 9.058259 16.031819 4.237231 0.000268 -0.000168 0.000003 df H 6.171986 17.558339 5.104343 -0.000097 0.000089 -0.000069 df H 12.363839 6.437882 11.513967 0.000036 -0.000033 -0.000255 df H 14.621127 4.615726 9.754728 0.000039 0.000238 -0.000141 df H 11.381382 4.747549 8.731361 0.000060 0.000270 -0.000057 df H 3.471084 14.173800 17.230365 0.000150 -0.000126 0.000178 df H 5.427539 14.978769 14.566262 0.000324 0.000030 0.000295 df H 3.928884 17.432628 16.370809 0.000013 0.000131 0.000136 df H 15.009313 6.672294 21.215150 -0.000203 0.000052 -0.000329 df H 11.828752 7.330114 22.201642 0.000373 0.000017 -0.000185 df H 14.129902 9.826437 22.050111 -0.000031 -0.000073 -0.000404 df H 5.670412 26.842167 20.296804 -0.000028 0.000039 -0.000002 df H 4.109024 27.257916 17.316634 0.000238 -0.000162 -0.000115 df H 7.442774 27.846121 17.566311 0.000110 -0.000207 0.000008 df H 4.277837 19.912212 8.627987 0.000027 -0.000059 -0.000083 df H 3.830385 21.804685 5.832570 -0.000246 -0.000128 -0.000070 df H 2.318785 22.680084 8.737632 -0.000185 0.000004 -0.000024 df H 14.368620 23.329931 1.997395 -0.000126 -0.000004 0.000043 df H 17.244974 21.667161 2.729192 0.000067 0.000129 0.000140 df H 15.978640 23.889070 4.934359 0.000041 0.000066 -0.000133 df H 15.591733 17.886201 23.683607 0.000139 -0.000274 0.000002 df H 13.215812 17.071016 21.427107 0.000092 -0.000116 0.000077 df H 12.324156 18.563825 24.344225 -0.000201 0.000094 -0.000045 df H 13.320780 27.378833 22.208415 -0.000120 -0.000300 0.000290 df H 10.176609 28.258977 21.339611 0.000109 0.000043 -0.000047 df H 12.371551 30.642688 22.347848 -0.000153 0.000347 -0.000239 df H 22.179641 32.674489 15.094905 -0.000404 -0.000115 0.000044 df H 25.108305 32.476082 16.805366 0.000506 0.000118 0.000021 df H 22.624066 34.508539 17.921536 0.000069 0.000461 0.000223 df H 21.322203 32.242645 4.295491 -0.000153 0.000057 0.000138 df H 21.459481 28.845751 4.402420 -0.000088 0.000159 0.000422 df H 24.167267 30.664110 5.280817 0.000045 -0.000239 0.000326 df H 8.649485 29.791748 9.708071 -0.000118 -0.000248 -0.000268 df H 10.423774 32.547985 8.798836 -0.000036 0.000313 0.000005 df H 11.314718 30.782411 11.563537 0.000019 0.000183 0.000071 df H 25.039515 20.774180 1.975178 0.000019 0.000063 -0.000224 df H 22.200183 19.088860 2.792432 -0.000155 0.000007 0.000049 df H 24.832752 19.054937 4.903958 0.000150 -0.000268 -0.000094 df H 28.986008 30.660788 6.120072 0.000084 0.000187 0.000251 df H 30.406419 31.497337 9.079111 -0.000103 0.000136 -0.000174 df H 27.049283 31.056313 8.894452 0.000002 -0.000398 -0.000043 df H 33.510752 27.573973 17.555244 0.000067 -0.000227 0.000022 df H 32.407591 24.375426 17.766920 -0.000180 0.000076 0.000025 df H 32.360364 26.389438 20.513753 0.000183 -0.000099 -0.000110 df H 19.612821 22.180693 23.718431 -0.000214 0.000125 -0.000095 df H 20.108740 24.622447 21.439887 0.000002 0.000157 0.000030 df H 21.820636 24.685494 24.372039 0.000051 0.000020 -0.000074 df H 31.433537 21.626115 21.385662 -0.000228 -0.000203 -0.000223 df H 32.383731 18.509623 22.352152 0.000021 -0.000127 0.000077 df H 29.092174 19.337583 22.221646 0.000272 -0.000025 -0.000230 df H 28.983484 9.065438 15.022755 -0.000421 0.000149 -0.000018 df H 27.461008 6.646778 16.848237 -0.000043 -0.000036 0.000039 df H 30.505586 7.822101 17.804072 0.000099 -0.000134 0.000201 df H 26.496808 8.496518 5.247426 -0.000087 -0.000198 -0.000002 df H 29.231013 10.222196 4.219567 -0.000061 -0.000196 -0.000231 df H 26.193007 11.740021 4.341613 -0.000165 0.000003 -0.000125 df H 33.574797 22.376336 9.692887 0.000333 0.000294 -0.000074 df H 34.974176 19.425576 8.751735 0.000423 -0.000133 -0.000314 df H 33.047305 19.590028 11.551657 -0.000007 0.000250 0.000179 df H 17.471353 12.569042 2.049133 0.000155 -0.000410 -0.000012 df H 17.427535 15.910941 2.691674 -0.000020 0.000116 -0.000070 df H 16.136390 13.745938 4.941835 -0.000073 -0.000201 0.000064 df H 24.118426 4.378865 6.081413 0.000035 0.000034 -0.000066 df H 24.078312 2.667118 9.009954 -0.000020 0.000128 0.000104 df H 25.428689 5.776798 8.899020 -0.000067 -0.000102 0.000053 df H 18.491376 3.535236 20.442728 0.000113 0.000137 0.000149 df H 19.086655 1.857534 17.557152 -0.000087 0.000098 0.000054 df H 16.814239 4.373669 17.595573 -0.000031 0.000018 -0.000110 df H 23.120320 14.926443 21.573044 0.000055 -0.000111 0.000194 df H 22.222066 13.373799 24.455120 -0.000081 -0.000219 -0.000059 df H 21.179179 16.546619 23.814545 0.000107 0.000074 0.000092 df binding energy -20.8426244Ha -567.15691eV -13079.205kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.4072554Ha Electrostatic = 3.3217925Ha Exchange-correlation = 7.3379846Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4010684Ha ===================== Total DFT-D energy = -18979.0250344Ha Total Energy Binding E Time Iter Ef -18979.025034Ha -20.8426244Ha 334.3m 15 Df binding energy extrapolated to T=0K -20.8426244 Ha -567.15691 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 358 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.778145 11.119901 9.348250 2 S 7.485528 11.441065 11.382542 3 Au 8.389069 9.944403 4.642227 4 S 7.228120 10.510772 2.576710 5 Au 9.545589 12.839532 7.014418 6 Au 11.580091 14.076027 8.509563 7 Au 7.239102 13.382032 5.515280 8 Au 7.768492 8.184682 6.987079 9 Au 5.666772 9.319570 8.450450 10 Au 8.492995 5.922105 5.502762 11 Au 12.356659 11.912846 7.037755 12 Au 14.450506 10.737321 8.414195 13 Au 11.642133 14.213128 5.671307 14 Au 14.323640 10.722086 5.562793 15 Au 7.157931 11.079414 6.982057 16 S 3.964546 8.361791 9.870708 17 S 16.168472 10.424128 4.032429 18 Au 12.700026 8.977511 7.039981 19 Au 11.538715 10.459378 9.382643 20 S 12.481151 11.400272 11.422577 21 Au 10.794315 11.450109 4.660496 22 S 11.898275 12.209477 2.626065 23 Au 12.727119 6.589900 8.512924 24 S 11.131789 16.288006 4.552160 25 S 11.580857 15.940946 10.040843 26 Au 10.483304 7.010829 7.015896 27 S 14.337824 5.628712 10.038710 28 Au 12.843615 6.492867 5.666290 29 S 14.890767 5.931910 4.516144 30 S 16.377832 9.827749 9.541938 31 Au 8.393007 5.768620 8.344477 32 S 6.643885 4.528899 9.455989 33 S 7.265345 4.487185 3.998254 34 S 6.606108 15.161163 4.013933 35 Au 9.590268 8.402994 9.363268 36 S 9.902554 7.120899 11.405799 37 Au 10.890724 8.610297 4.655945 38 S 10.995745 7.295357 2.607407 39 Au 7.115779 13.475959 8.361039 40 Au 5.549558 9.303948 5.602372 41 S 4.007941 7.833090 4.480177 42 S 6.927753 15.571365 9.539354 43 Au 5.269544 6.428876 9.590568 44 Au 5.619576 6.134475 4.323985 45 Au 9.259771 15.789659 9.705501 46 Au 8.852390 15.751299 4.362273 47 Au 15.387383 7.703165 9.699576 48 Au 15.559951 8.172641 4.327089 49 Au 10.959049 5.247068 3.767318 50 S 11.000496 3.073901 4.680536 51 Au 11.069470 3.332780 7.008522 52 Au 10.588853 5.189709 10.252687 53 S 11.221192 3.113960 9.334654 54 Au 13.693068 13.194509 3.787092 55 S 15.552640 14.318443 4.703665 56 Au 15.250161 14.263721 7.029135 57 Au 13.841042 12.944576 10.275420 58 S 15.319565 14.533068 9.354950 59 Au 5.457598 11.562132 3.713951 60 S 3.554126 12.626219 4.608885 61 Au 3.693564 12.387553 6.935277 62 Au 5.483619 11.824453 10.203832 63 S 3.386387 12.344636 9.258817 64 Au 10.007444 9.997368 7.005235 65 C 3.820412 8.345818 2.724965 66 C 6.839804 3.070106 5.094282 67 C 2.544133 8.231976 8.707283 68 C 7.132341 4.267861 11.210509 69 C 3.107577 14.116679 9.651866 70 C 2.125014 11.552948 4.179702 71 C 8.201661 11.890506 1.856261 72 C 7.288293 9.764481 12.099358 73 C 6.435825 15.266298 11.285314 74 C 12.199426 17.311845 8.980473 75 C 11.693434 16.192433 2.801374 76 C 5.573248 16.224342 5.107154 77 C 12.589707 10.688119 1.866578 78 C 15.284259 16.097040 4.326861 79 C 17.005336 13.922023 9.765351 80 C 11.121174 12.418965 12.117682 81 C 16.375198 10.379247 11.295549 82 C 15.182434 4.400246 8.958745 83 C 14.515210 5.474895 2.773520 84 C 17.632278 10.751717 5.097516 85 C 9.323061 7.419319 1.864300 86 C 12.672158 2.405453 4.308265 87 C 9.847658 1.958427 9.725635 88 C 11.440776 7.778873 12.160409 89 H 3.245357 7.564254 2.211631 90 H 4.793424 8.483673 2.242246 91 H 3.266075 9.291473 2.701102 92 H 6.542662 3.406780 6.092929 93 H 7.737167 2.442537 5.161980 94 H 6.022768 2.512295 4.620437 95 H 1.836818 7.500452 9.117916 96 H 2.872130 7.926423 7.708134 97 H 2.079076 9.224950 8.663059 98 H 7.942587 3.530826 11.226574 99 H 6.259506 3.878929 11.748603 100 H 7.477222 5.199927 11.668416 101 H 3.000653 14.204263 10.740606 102 H 2.174402 14.424268 9.163568 103 H 3.938547 14.735533 9.295691 104 H 2.263734 10.537089 4.565734 105 H 2.026953 11.538542 3.086463 106 H 1.227048 12.001784 4.623756 107 H 7.603546 12.345668 1.056976 108 H 9.125647 11.465768 1.444226 109 H 8.455532 12.641552 2.611150 110 H 8.250790 9.464970 12.532825 111 H 6.993507 9.033593 11.338737 112 H 6.521662 9.823553 12.882409 113 H 7.049053 14.488255 11.752187 114 H 5.385230 14.954007 11.292436 115 H 6.546743 16.215412 11.825972 116 H 11.736960 17.290595 7.987880 117 H 13.286743 17.185602 8.893017 118 H 11.972140 18.261132 9.483668 119 H 11.283224 17.062073 2.273076 120 H 11.355868 15.264514 2.329660 121 H 12.788767 16.226748 2.794488 122 H 4.577110 15.765114 5.137290 123 H 5.516024 17.223652 4.656143 124 H 5.987491 16.289350 6.119160 125 H 13.250341 10.993223 1.045219 126 H 11.747831 10.101390 1.477692 127 H 13.140927 10.083438 2.595063 128 H 15.338735 16.224990 3.238603 129 H 16.090384 16.667673 4.804458 130 H 14.313864 16.434293 4.706741 131 H 17.733126 14.591518 9.289835 132 H 17.149359 12.898920 9.401849 133 H 17.124367 13.964689 10.855411 134 H 10.378658 11.737517 12.551253 135 H 10.641087 13.029638 11.345499 136 H 11.546984 13.063001 12.897128 137 H 16.633911 11.444047 11.316805 138 H 17.136732 9.794871 11.828249 139 H 15.394916 10.233008 11.759189 140 H 15.337399 4.797223 7.949700 141 H 14.531739 3.517324 8.915703 142 H 16.142861 4.139278 9.421509 143 H 14.021507 4.496164 2.776818 144 H 15.468386 5.409353 2.232899 145 H 13.860742 6.212551 2.297482 146 H 17.767017 11.841047 5.129255 147 H 18.507537 10.279572 4.631219 148 H 17.487881 10.366597 6.112874 149 H 9.245442 6.651250 1.084355 150 H 9.222255 8.419707 1.424372 151 H 8.539010 7.274037 2.615106 152 H 12.762922 2.317195 3.218145 153 H 12.741694 1.411378 4.767862 154 H 13.456283 3.056950 4.709159 155 H 9.785215 1.870766 10.817826 156 H 10.100223 0.982965 9.290845 157 H 8.897712 2.314446 9.311176 158 H 12.234746 7.898734 11.415963 159 H 11.759411 7.077110 12.941092 160 H 11.207539 8.756094 12.602114 ---------------------------------------------------------------------- Energy is -20.842624391 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.776 4.544 Dihedral: 7 39 9 40 -5.086 -5.496 Dihedral: 40 9 31 10 5.539 5.258 Dihedral: 10 31 23 28 -5.013 -5.341 Dihedral: 28 23 12 14 5.147 4.829 Dihedral: 14 12 6 13 -4.882 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 358 -18979.0250344 -0.0000476 0.000815 0.012512 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623897Ha -20.4414867Ha 1.47E-02 334.4m 1 Ef -18978.617010Ha -20.4345999Ha 1.15E-02 334.4m 2 Ef -18978.624791Ha -20.4423805Ha 2.53E-03 334.5m 3 Ef -18978.624078Ha -20.4416680Ha 1.23E-03 334.5m 4 Ef -18978.623972Ha -20.4415616Ha 8.42E-04 334.6m 5 Ef -18978.623933Ha -20.4415234Ha 5.77E-04 334.6m 6 Ef -18978.623932Ha -20.4415224Ha 9.18E-05 334.7m 7 Ef -18978.623954Ha -20.4415437Ha 3.89E-05 334.7m 8 Ef -18978.623958Ha -20.4415481Ha 1.86E-05 334.8m 9 Ef -18978.623960Ha -20.4415496Ha 1.07E-05 334.8m 10 Ef -18978.623961Ha -20.4415505Ha 6.44E-06 334.9m 11 Ef -18978.623962Ha -20.4415515Ha 2.53E-06 334.9m 12 Ef -18978.623962Ha -20.4415520Ha 1.07E-06 335.0m 13 Ef -18978.623962Ha -20.4415521Ha 6.42E-07 335.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17011Ha -4.629eV Energy of Lowest Unoccupied Molecular Orbital: -0.11748Ha -3.197eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.586765 21.014019 17.665853 -0.000783 0.000176 0.000059 df S 14.144796 21.618297 21.511216 -0.000093 -0.000133 -0.000465 df Au 15.855865 18.794157 8.772255 0.000015 -0.000041 -0.000014 df S 13.659975 19.864716 4.870915 -0.000091 -0.000069 -0.000068 df Au 18.037560 24.265306 13.254666 0.000249 0.000182 -0.000084 df Au 21.880580 26.600209 16.080837 -0.000658 -0.000084 -0.000034 df Au 13.680171 25.287161 10.419842 0.001039 0.000510 -0.000268 df Au 14.681112 15.465267 13.204483 0.000192 -0.000135 0.000027 df Au 10.709293 17.611184 15.967867 0.000330 -0.001145 0.000338 df Au 16.049332 11.189186 10.399736 -0.000716 0.000851 0.000204 df Au 23.350322 22.512242 13.300436 0.000152 -0.000476 0.000011 df Au 27.306363 20.290529 15.900679 -0.000198 0.001166 0.000007 df Au 21.999246 26.856914 10.715381 0.000519 -0.000090 0.000197 df Au 27.064964 20.264438 10.514249 -0.000221 -0.001001 0.000249 df Au 13.525802 20.938279 13.191939 0.000110 0.000177 -0.000210 df S 7.495148 15.803067 18.649031 0.000074 0.000073 -0.000261 df S 30.552304 19.698127 7.624451 -0.000317 0.000096 0.000204 df Au 23.999147 16.965215 13.303577 0.000047 0.000193 0.000179 df Au 21.803292 19.764971 17.732004 -0.000176 -0.000112 0.000119 df S 23.585700 21.543882 21.585933 -0.000074 0.000171 0.000172 df Au 20.400686 21.635246 8.807884 -0.000273 0.000077 -0.000113 df S 22.485829 23.070524 4.963320 0.000214 -0.000027 -0.000420 df Au 24.051891 12.455423 16.086516 0.000733 0.000757 -0.000046 df S 21.032697 30.776816 8.599986 -0.000316 -0.000131 0.000480 df S 21.885261 30.125618 18.973426 0.000191 -0.000010 -0.000143 df Au 19.810162 13.249223 13.258169 -0.000178 0.000041 -0.000224 df S 27.096328 10.636580 18.965691 0.000087 -0.000099 0.000212 df Au 24.267407 12.271264 10.706321 -0.000975 -0.000453 0.000121 df S 28.137695 11.208854 8.535835 -0.000063 0.000092 0.000128 df S 30.950395 18.572788 18.030938 0.000147 0.000447 0.000334 df Au 15.859100 10.900338 15.771210 0.000619 -0.000375 0.000096 df S 12.554248 8.557645 17.870026 -0.000136 0.000014 -0.000114 df S 13.730582 8.477356 7.558106 0.000301 -0.000032 -0.000279 df S 12.481677 28.653159 7.587241 0.000298 0.000015 -0.000170 df Au 18.121113 15.880392 17.696502 -0.000089 0.000299 0.000314 df S 18.714304 13.459666 21.557343 -0.000192 -0.000024 -0.000124 df Au 20.579703 16.270673 8.796694 0.000012 -0.000204 -0.000058 df S 20.777267 13.786625 4.923869 -0.000058 0.000138 -0.000175 df Au 13.446220 25.465677 15.800109 -0.001021 -0.000471 -0.000238 df Au 10.491047 17.579923 10.584786 -0.000406 0.000834 0.000115 df S 7.577030 14.802966 8.461189 0.000387 0.000354 -0.000068 df S 13.094290 29.424875 18.029094 -0.000114 -0.000115 -0.000182 df Au 9.961232 12.150126 18.123444 -0.000437 -0.000104 -0.000014 df Au 10.620772 11.592302 8.165243 -0.000326 0.000341 0.000055 df Au 17.499971 29.836318 18.343291 -0.000074 0.000069 -0.000106 df Au 16.728118 29.763131 8.241596 -0.000218 -0.000289 0.000355 df Au 29.078354 14.556376 18.328030 -0.000205 -0.000318 0.000073 df Au 29.400209 15.444972 8.179009 0.000071 0.000002 -0.000334 df Au 20.709026 9.915933 7.117911 -0.000221 0.000100 0.000177 df S 20.785721 5.809908 8.843527 -0.000053 0.000177 -0.000049 df Au 20.915143 6.300352 13.241969 0.000079 -0.000125 -0.000118 df Au 20.009848 9.810852 19.375274 0.000141 -0.000082 0.000093 df S 21.204115 5.890016 17.638925 -0.000016 0.000090 0.000127 df Au 25.876854 24.931697 7.156407 0.000354 0.000209 0.000129 df S 29.389820 27.055381 8.890784 0.000204 0.000124 -0.000324 df Au 28.816409 26.955731 13.286171 0.000113 0.000114 0.000452 df Au 26.153142 24.462189 19.417737 0.000101 0.000126 0.000224 df S 28.946744 27.465583 17.680541 -0.000264 0.000137 -0.000402 df Au 10.314131 21.850832 7.019874 0.000163 -0.000241 0.000141 df S 6.715675 23.861490 8.708629 -0.000047 -0.000129 0.000013 df Au 6.980593 23.409924 13.104592 0.000075 -0.000035 -0.000044 df Au 10.363293 22.343830 19.282397 0.000007 -0.000212 0.000070 df S 6.400751 23.326412 17.496645 -0.000201 0.000348 0.000175 df Au 18.910412 18.892732 13.239297 0.000226 0.000091 -0.000123 df C 7.219249 15.773140 5.144266 0.000023 -0.000160 0.000297 df C 12.922500 5.801984 9.630798 -0.000085 -0.000456 0.000464 df C 4.811996 15.553051 16.450444 -0.000198 0.000134 -0.000202 df C 13.477467 8.063444 21.186071 0.000356 0.000040 0.000417 df C 5.870943 26.675004 18.241571 0.000216 -0.000038 -0.000060 df C 4.016550 21.833970 7.897793 0.000167 0.000156 0.000041 df C 15.498707 22.472244 3.508938 -0.000127 -0.000295 0.000174 df C 13.773260 18.447603 22.865293 0.000019 0.000069 0.000054 df C 12.163064 28.849819 21.329086 0.000441 -0.000086 0.000108 df C 23.050768 32.713546 16.963791 0.000049 -0.000390 0.000135 df C 22.098451 30.597602 5.291827 0.000350 0.000075 -0.000808 df C 10.534743 30.660936 9.656419 -0.000172 -0.000049 0.000137 df C 23.789824 20.193717 3.525710 0.000207 -0.000216 -0.000200 df C 28.886182 30.416966 8.175284 0.000075 -0.000114 0.000144 df C 32.130807 26.309862 18.456225 -0.000045 0.000020 -0.000021 df C 21.016161 23.468670 22.899965 0.000353 -0.000302 -0.000367 df C 30.945306 19.616954 21.344372 -0.000065 -0.000248 -0.000397 df C 28.694121 8.317072 16.922882 0.000340 -0.000059 0.000130 df C 27.432462 10.343761 5.242094 0.000039 0.000025 0.000140 df C 33.318960 20.312643 9.640780 0.000154 0.000203 0.000138 df C 17.614777 14.021972 3.523348 0.000248 -0.000054 0.000146 df C 23.944843 4.546656 8.141140 0.000157 -0.000133 -0.000034 df C 18.610591 3.703357 18.379224 -0.000166 -0.000124 -0.000144 df C 21.623684 14.702710 22.980619 0.000270 -0.000021 0.000211 df H 6.133725 14.295514 4.175592 -0.000167 0.000116 0.000060 df H 9.057018 16.032983 4.232971 -0.000119 -0.000274 0.000251 df H 6.173219 17.559357 5.102051 0.000212 -0.000308 0.000014 df H 12.362685 6.441176 11.517336 0.000081 0.000012 -0.000281 df H 14.617604 4.614795 9.759338 0.000099 0.000221 -0.000165 df H 11.377677 4.747649 8.736871 0.000053 0.000199 -0.000047 df H 3.476656 14.169316 17.225605 0.000168 -0.000055 0.000132 df H 5.433246 14.977166 14.562281 0.000345 0.000052 0.000276 df H 3.930544 17.428559 16.366548 -0.000014 0.000204 0.000141 df H 15.004540 6.667161 21.217430 -0.000421 0.000170 -0.000270 df H 11.827276 7.332665 22.204248 0.000480 0.000040 -0.000185 df H 14.132791 9.823609 22.050777 -0.000066 -0.000121 -0.000394 df H 5.666467 26.838840 20.299106 -0.000088 0.000042 0.000077 df H 4.107459 27.255280 17.317830 0.000190 -0.000129 -0.000138 df H 7.440353 27.846759 17.569510 0.000154 -0.000110 -0.000070 df H 4.275870 19.914930 8.629769 -0.000053 -0.000002 -0.000039 df H 3.830720 21.804887 5.832223 -0.000301 -0.000102 0.000033 df H 2.319215 22.682631 8.735017 -0.000115 -0.000082 -0.000076 df H 14.369151 23.334770 1.998887 -0.000118 0.000118 -0.000046 df H 17.244544 21.668811 2.729117 0.000211 0.000050 0.000092 df H 15.980926 23.891826 4.935141 0.000103 0.000222 -0.000063 df H 15.592570 17.884705 23.684348 0.000041 -0.000188 -0.000091 df H 13.219124 17.067391 21.426541 0.000149 -0.000013 0.000146 df H 12.323880 18.558178 24.343651 -0.000081 0.000098 -0.000170 df H 13.320227 27.378358 22.212330 -0.000039 -0.000374 0.000350 df H 10.176329 28.262108 21.340970 -0.000114 0.000036 -0.000081 df H 12.373328 30.643646 22.350369 -0.000187 0.000376 -0.000212 df H 22.177587 32.665902 15.088097 -0.000392 -0.000155 0.000134 df H 25.106016 32.478827 16.800309 0.000488 0.000134 0.000026 df H 22.616591 34.508988 17.909024 0.000082 0.000378 0.000165 df H 21.324943 32.240343 4.291376 -0.000096 -0.000067 0.000042 df H 21.459796 28.845500 4.398244 -0.000183 0.000255 0.000350 df H 24.167544 30.663214 5.280754 -0.000207 -0.000156 0.000284 df H 8.650868 29.796686 9.712374 -0.000047 -0.000239 -0.000251 df H 10.430708 32.551274 8.810174 -0.000012 0.000054 0.000137 df H 11.319030 30.775736 11.568069 -0.000007 0.000113 -0.000147 df H 25.038738 20.771318 1.974917 -0.000075 0.000104 -0.000138 df H 22.198393 19.086622 2.790660 -0.000035 0.000031 0.000107 df H 24.829100 19.050816 4.903725 0.000063 -0.000216 -0.000042 df H 28.989916 30.656969 6.118296 0.000098 0.000207 0.000139 df H 30.410390 31.494968 9.077606 -0.000057 0.000231 -0.000106 df H 27.052985 31.058135 8.892988 -0.000129 -0.000258 0.000063 df H 33.506969 27.575479 17.559266 0.000088 -0.000231 -0.000004 df H 32.404189 24.377162 17.767002 -0.000129 0.000003 -0.000036 df H 32.355637 26.388541 20.516178 0.000191 -0.000093 -0.000132 df H 19.615870 22.179767 23.723113 -0.000211 -0.000010 -0.000018 df H 20.106986 24.620646 21.440095 0.000039 0.000254 -0.000019 df H 21.820945 24.689146 24.370011 0.000016 0.000068 -0.000099 df H 31.436485 21.629024 21.383811 -0.000200 -0.000040 -0.000219 df H 32.381986 18.511053 22.353803 0.000127 -0.000220 0.000186 df H 29.091069 19.342977 22.218236 0.000163 -0.000056 -0.000244 df H 28.989434 9.071855 15.018591 -0.000462 0.000180 0.000101 df H 27.463418 6.649478 16.836971 -0.000072 -0.000062 0.000040 df H 30.507117 7.821851 17.799425 -0.000005 -0.000104 0.000181 df H 26.501107 8.493991 5.246706 -0.000054 -0.000034 -0.000024 df H 29.235099 10.223093 4.222338 -0.000041 -0.000120 -0.000269 df H 26.195832 11.736619 4.340182 -0.000164 0.000020 -0.000199 df H 33.573735 22.370387 9.703407 0.000280 0.000086 -0.000098 df H 34.970635 19.420748 8.758163 0.000031 0.000052 -0.000223 df H 33.041920 19.582140 11.556975 -0.000070 0.000349 -0.000093 df H 17.464477 12.570254 2.050448 0.000116 -0.000347 0.000035 df H 17.424703 15.912139 2.690941 -0.000015 0.000143 -0.000103 df H 16.134344 13.749115 4.943963 -0.000125 -0.000225 0.000087 df H 24.119430 4.383322 6.081667 0.000101 0.000058 0.000151 df H 24.075046 2.666500 9.005904 0.000006 0.000172 0.000048 df H 25.428074 5.775009 8.900978 0.000041 -0.000122 -0.000013 df H 18.491339 3.540392 20.443186 0.000062 0.000168 0.000105 df H 19.092067 1.859715 17.559866 -0.000004 -0.000011 0.000012 df H 16.814681 4.373212 17.595116 -0.000081 0.000049 -0.000061 df H 23.121971 14.927862 21.572297 -0.000112 -0.000095 0.000305 df H 22.224465 13.376838 24.455357 -0.000248 -0.000034 -0.000256 df H 21.184857 16.549078 23.814639 0.000196 -0.000214 -0.000032 df binding energy -20.8426599Ha -567.15788eV -13079.228kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.4093180Ha Electrostatic = 3.3229887Ha Exchange-correlation = 7.3388548Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011078Ha ===================== Total DFT-D energy = -18979.0250700Ha Total Energy Binding E Time Iter Ef -18979.025070Ha -20.8426599Ha 335.3m 15 Df binding energy extrapolated to T=0K -20.8426599 Ha -567.15788 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 359 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.777338 11.120140 9.348367 2 S 7.485104 11.439910 11.383245 3 Au 8.390562 9.945439 4.642077 4 S 7.228548 10.511955 2.577577 5 Au 9.545066 12.840647 7.014067 6 Au 11.578705 14.076224 8.509612 7 Au 7.239235 13.381389 5.513943 8 Au 7.768910 8.183867 6.987512 9 Au 5.667114 9.319437 8.449831 10 Au 8.492941 5.921062 5.503303 11 Au 12.356458 11.912965 7.038288 12 Au 14.449905 10.737286 8.414277 13 Au 11.641500 14.212067 5.670335 14 Au 14.322162 10.723479 5.563901 15 Au 7.157546 11.080060 6.980874 16 S 3.966261 8.362623 9.868642 17 S 16.167583 10.423800 4.034686 18 Au 12.699802 8.977605 7.039950 19 Au 11.537805 10.459172 9.383372 20 S 12.481015 11.400531 11.422784 21 Au 10.795578 11.448879 4.660931 22 S 11.898988 12.208396 2.626476 23 Au 12.727713 6.591126 8.512618 24 S 11.130024 16.286389 4.550917 25 S 11.581182 15.941791 10.040304 26 Au 10.483086 7.011187 7.015921 27 S 14.338759 5.628636 10.036211 28 Au 12.841758 6.493673 5.665541 29 S 14.889827 5.931470 4.516969 30 S 16.378244 9.828296 9.541562 31 Au 8.392274 5.768210 8.345765 32 S 6.643422 4.528511 9.456410 33 S 7.265911 4.486023 3.999577 34 S 6.605019 15.162599 4.014995 35 Au 9.589280 8.403542 9.364585 36 S 9.903183 7.122548 11.407655 37 Au 10.890310 8.610069 4.655010 38 S 10.994856 7.295568 2.605599 39 Au 7.115433 13.475856 8.361057 40 Au 5.551623 9.302894 5.601228 41 S 4.009592 7.833392 4.477468 42 S 6.929200 15.570973 9.540585 43 Au 5.271257 6.429570 9.590514 44 Au 5.620271 6.134382 4.320861 45 Au 9.260586 15.788700 9.706851 46 Au 8.852139 15.749970 4.361265 47 Au 15.387602 7.702902 9.698776 48 Au 15.557921 8.173127 4.328145 49 Au 10.958744 5.247286 3.766636 50 S 10.999330 3.074471 4.679793 51 Au 11.067817 3.334003 7.007348 52 Au 10.588755 5.191679 10.252953 53 S 11.220735 3.116862 9.334117 54 Au 13.693441 13.193286 3.787007 55 S 15.552423 14.317091 4.704800 56 Au 15.248987 14.264358 7.030739 57 Au 13.839647 12.944833 10.275424 58 S 15.317957 14.534161 9.356139 59 Au 5.458003 11.562962 3.714758 60 S 3.553782 12.626957 4.608408 61 Au 3.693971 12.387999 6.934652 62 Au 5.484019 11.823846 10.203805 63 S 3.387132 12.343806 9.258826 64 Au 10.006959 9.997603 7.005934 65 C 3.820262 8.346786 2.722228 66 C 6.838293 3.070278 5.096399 67 C 2.546398 8.230320 8.705200 68 C 7.131969 4.266991 11.211186 69 C 3.106769 14.115804 9.653024 70 C 2.125467 11.554039 4.179332 71 C 8.201563 11.891799 1.856850 72 C 7.288495 9.762051 12.099792 73 C 6.436416 15.266667 11.286866 74 C 12.197941 17.311263 8.976852 75 C 11.693997 16.191554 2.800314 76 C 5.574746 16.225068 5.109957 77 C 12.589033 10.686055 1.865725 78 C 15.285909 16.095965 4.326174 79 C 17.002891 13.922579 9.766614 80 C 11.121273 12.419085 12.118140 81 C 16.375550 10.380845 11.294955 82 C 15.184275 4.401205 8.955204 83 C 14.516634 5.473683 2.773997 84 C 17.631634 10.748988 5.101681 85 C 9.321339 7.420108 1.864476 86 C 12.671065 2.405987 4.308106 87 C 9.848301 1.959732 9.725866 88 C 11.442761 7.780339 12.160820 89 H 3.245827 7.564860 2.209628 90 H 4.792767 8.484289 2.239992 91 H 3.266727 9.292012 2.699889 92 H 6.542051 3.408523 6.094711 93 H 7.735303 2.442044 5.164419 94 H 6.020807 2.512348 4.623353 95 H 1.839767 7.498079 9.115397 96 H 2.875150 7.925575 7.706027 97 H 2.079954 9.222797 8.660804 98 H 7.940061 3.528110 11.227781 99 H 6.258725 3.880279 11.749982 100 H 7.478751 5.198430 11.668769 101 H 2.998565 14.202503 10.741824 102 H 2.173574 14.422873 9.164201 103 H 3.937265 14.735870 9.297384 104 H 2.262693 10.538527 4.566677 105 H 2.027129 11.538649 3.086280 106 H 1.227276 12.003132 4.622372 107 H 7.603827 12.348228 1.057765 108 H 9.125420 11.466641 1.444186 109 H 8.456742 12.643010 2.611564 110 H 8.251232 9.464179 12.533217 111 H 6.995259 9.031674 11.338437 112 H 6.521516 9.820565 12.882105 113 H 7.048761 14.488003 11.754259 114 H 5.385081 14.955663 11.293155 115 H 6.547683 16.215919 11.827306 116 H 11.735874 17.286051 7.984277 117 H 13.285532 17.187055 8.890341 118 H 11.968185 18.261370 9.477047 119 H 11.284674 17.060855 2.270899 120 H 11.356035 15.264381 2.327451 121 H 12.788913 16.226274 2.794454 122 H 4.577842 15.767727 5.139567 123 H 5.519693 17.225393 4.662143 124 H 5.989773 16.285818 6.121559 125 H 13.249930 10.991708 1.045081 126 H 11.746884 10.100206 1.476754 127 H 13.138994 10.081258 2.594940 128 H 15.340803 16.222969 3.237663 129 H 16.092485 16.666419 4.803662 130 H 14.315823 16.435257 4.705966 131 H 17.731124 14.592315 9.291963 132 H 17.147558 12.899839 9.401892 133 H 17.121866 13.964215 10.856694 134 H 10.380272 11.737027 12.553731 135 H 10.640159 13.028685 11.345610 136 H 11.547147 13.064933 12.896054 137 H 16.635471 11.445586 11.315825 138 H 17.135809 9.795628 11.829123 139 H 15.394331 10.235862 11.757384 140 H 15.340548 4.800619 7.947496 141 H 14.533015 3.518752 8.909741 142 H 16.143671 4.139145 9.419050 143 H 14.023782 4.494827 2.776437 144 H 15.470548 5.409828 2.234365 145 H 13.862237 6.210751 2.296726 146 H 17.766456 11.837899 5.134822 147 H 18.505663 10.277017 4.634620 148 H 17.485031 10.362422 6.115688 149 H 9.241803 6.651892 1.085050 150 H 9.220756 8.420341 1.423984 151 H 8.537927 7.275718 2.616233 152 H 12.763453 2.319554 3.218279 153 H 12.739966 1.411051 4.765719 154 H 13.455957 3.056003 4.710195 155 H 9.785195 1.873495 10.818068 156 H 10.103087 0.984119 9.292281 157 H 8.897946 2.314204 9.310934 158 H 12.235620 7.899485 11.415568 159 H 11.760681 7.078718 12.941218 160 H 11.210543 8.757395 12.602164 ---------------------------------------------------------------------- Energy is -20.842659946 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.759 4.544 Dihedral: 7 39 9 40 -5.058 -5.496 Dihedral: 40 9 31 10 5.525 5.258 Dihedral: 10 31 23 28 -4.996 -5.341 Dihedral: 28 23 12 14 5.132 4.829 Dihedral: 14 12 6 13 -4.872 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 359 -18979.0250700 -0.0000356 0.000808 0.021945 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623844Ha -20.4414342Ha 1.47E-02 335.4m 1 Ef -18978.616961Ha -20.4345514Ha 1.15E-02 335.4m 2 Ef -18978.624748Ha -20.4423376Ha 2.52E-03 335.5m 3 Ef -18978.624046Ha -20.4416357Ha 1.23E-03 335.5m 4 Ef -18978.623938Ha -20.4415276Ha 8.44E-04 335.5m 5 Ef -18978.623899Ha -20.4414891Ha 5.78E-04 335.6m 6 Ef -18978.623897Ha -20.4414872Ha 9.18E-05 335.6m 7 Ef -18978.623918Ha -20.4415083Ha 3.88E-05 335.7m 8 Ef -18978.623923Ha -20.4415126Ha 1.85E-05 335.7m 9 Ef -18978.623924Ha -20.4415141Ha 1.07E-05 335.8m 10 Ef -18978.623925Ha -20.4415150Ha 6.30E-06 335.8m 11 Ef -18978.623926Ha -20.4415161Ha 2.49E-06 335.9m 12 Ef -18978.623927Ha -20.4415166Ha 1.04E-06 335.9m 13 Ef -18978.623927Ha -20.4415167Ha 6.25E-07 336.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17015Ha -4.630eV Energy of Lowest Unoccupied Molecular Orbital: -0.11754Ha -3.198eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.586249 21.012657 17.665752 -0.000653 0.000115 -0.000008 df S 14.142957 21.613337 21.512577 -0.000112 0.000039 -0.000465 df Au 15.858357 18.797090 8.772096 0.000112 -0.000024 -0.000061 df S 13.662137 19.870198 4.872453 -0.000040 -0.000159 0.000030 df Au 18.035981 24.266061 13.253648 0.000212 0.000221 -0.000103 df Au 21.878058 26.600097 16.080447 -0.000670 -0.000089 -0.000007 df Au 13.679976 25.285395 10.418238 0.001089 0.000340 -0.000268 df Au 14.681863 15.464622 13.204553 0.000173 -0.000127 0.000034 df Au 10.710414 17.611655 15.967377 0.000268 -0.001189 0.000459 df Au 16.048868 11.187269 10.400273 -0.000792 0.000742 0.000041 df Au 23.349202 22.512773 13.300507 0.000195 -0.000489 -0.000089 df Au 27.305157 20.291439 15.901234 -0.000191 0.001172 -0.000026 df Au 21.997781 26.854789 10.712586 0.000516 -0.000115 0.000130 df Au 27.062612 20.266474 10.515196 -0.000361 -0.000965 0.000342 df Au 13.525014 20.939078 13.190824 0.000088 0.000236 -0.000284 df S 7.494169 15.802386 18.642174 0.000222 0.000157 -0.000309 df S 30.555762 19.697176 7.631902 -0.000436 -0.000001 0.000075 df Au 23.998798 16.965587 13.303140 0.000094 0.000143 0.000154 df Au 21.802296 19.766577 17.733134 -0.000219 -0.000114 0.000164 df S 23.582743 21.547142 21.586769 0.000018 0.000133 0.000068 df Au 20.404106 21.632687 8.807601 -0.000242 0.000005 -0.000146 df S 22.489078 23.067889 4.963849 0.000337 0.000139 -0.000184 df Au 24.051115 12.457856 16.086768 0.000725 0.000809 0.000012 df S 21.030507 30.774026 8.596876 -0.000544 -0.000169 0.000486 df S 21.884860 30.131088 18.967614 -0.000028 -0.000111 -0.000039 df Au 19.809602 13.250298 13.258160 -0.000038 0.000066 -0.000260 df S 27.100571 10.635362 18.957350 0.000029 0.000151 0.000257 df Au 24.264221 12.272997 10.704708 -0.001041 -0.000404 0.000130 df S 28.135198 11.208520 8.536210 -0.000041 0.000014 0.000106 df S 30.949613 18.574002 18.030989 0.000140 0.000345 0.000132 df Au 15.858713 10.900356 15.773690 0.000523 -0.000478 0.000218 df S 12.554698 8.557770 17.871677 -0.000155 0.000117 -0.000212 df S 13.729428 8.472266 7.564801 0.000285 0.000056 -0.000087 df S 12.477767 28.659076 7.593926 0.000178 0.000194 0.000023 df Au 18.122079 15.880543 17.698081 -0.000100 0.000359 0.000328 df S 18.718699 13.462332 21.560350 -0.000194 -0.000024 -0.000087 df Au 20.577985 16.270253 8.795414 -0.000043 -0.000103 -0.000066 df S 20.772620 13.785925 4.921413 0.000016 0.000157 -0.000211 df Au 13.445443 25.465965 15.800707 -0.001049 -0.000417 -0.000218 df Au 10.493985 17.578721 10.583173 -0.000340 0.000853 0.000184 df S 7.580140 14.803217 8.455873 0.000356 0.000270 0.000046 df S 13.095789 29.424037 18.031702 0.000037 -0.000083 -0.000296 df Au 9.963147 12.150776 18.121378 -0.000378 -0.000125 -0.000025 df Au 10.621611 11.589898 8.162556 -0.000250 0.000285 -0.000009 df Au 17.500717 29.837048 18.341648 -0.000026 0.000029 -0.000086 df Au 16.727068 29.763494 8.242494 0.000013 -0.000270 0.000344 df Au 29.080062 14.555888 18.324467 -0.000266 -0.000447 0.000062 df Au 29.398329 15.445750 8.182926 0.000081 0.000163 -0.000321 df Au 20.708174 9.915271 7.116947 -0.000166 0.000013 0.000247 df S 20.785357 5.809522 8.842326 -0.000095 0.000183 -0.000001 df Au 20.912227 6.301527 13.240248 0.000037 -0.000106 -0.000222 df Au 20.010369 9.813516 19.375446 0.000158 -0.000120 0.000041 df S 21.202114 5.892997 17.637977 0.000045 0.000163 0.000166 df Au 25.877955 24.929315 7.156515 0.000192 0.000131 0.000037 df S 29.390233 27.053549 8.893190 0.000267 -0.000057 -0.000240 df Au 28.815502 26.956612 13.288421 0.000127 0.000094 0.000417 df Au 26.149952 24.463816 19.418041 0.000029 0.000084 0.000239 df S 28.945528 27.466860 17.683425 -0.000075 0.000097 -0.000255 df Au 10.314455 21.853452 7.021386 0.000158 -0.000215 0.000181 df S 6.714194 23.862561 8.707995 -0.000165 -0.000195 -0.000036 df Au 6.979931 23.410518 13.103776 0.000079 -0.000043 -0.000137 df Au 10.363200 22.341720 19.281806 -0.000037 -0.000209 0.000008 df S 6.401367 23.325317 17.496744 -0.000111 0.000072 0.000229 df Au 18.909720 18.893192 13.240460 0.000163 0.000102 -0.000057 df C 7.223658 15.774178 5.137539 -0.000087 0.000149 -0.000177 df C 12.920008 5.802039 9.642233 -0.000103 -0.000150 0.000202 df C 4.815383 15.548739 16.438573 -0.000099 0.000005 -0.000011 df C 13.477290 8.065384 21.188203 0.000385 -0.000051 0.000202 df C 5.871141 26.674981 18.243441 0.000168 0.000018 0.000074 df C 4.016681 21.834334 7.897382 0.000282 0.000202 -0.000017 df C 15.499622 22.479689 3.511773 -0.000299 -0.000250 0.000197 df C 13.771435 18.439632 22.863770 -0.000022 -0.000368 0.000208 df C 12.167366 28.848251 21.333184 0.000449 -0.000013 0.000171 df C 23.047143 32.714235 16.948086 0.000117 -0.000122 0.000033 df C 22.095528 30.592508 5.289271 0.000297 0.000152 -0.000220 df C 10.537266 30.663377 9.670199 -0.000115 0.000029 -0.000091 df C 23.791425 20.189401 3.525368 0.000184 -0.000465 -0.000358 df C 28.889112 30.415974 8.174192 0.000101 -0.000131 -0.000010 df C 32.127638 26.309104 18.458324 -0.000289 0.000070 -0.000004 df C 21.012801 23.474049 22.899222 0.000254 -0.000134 -0.000275 df C 30.943599 19.617895 21.346002 0.000003 -0.000169 -0.000306 df C 28.697108 8.319688 16.907269 0.000272 -0.000173 -0.000021 df C 27.432262 10.344240 5.241724 -0.000087 -0.000225 0.000144 df C 33.319127 20.307184 9.657049 0.000639 0.000183 0.000279 df C 17.607486 14.020803 3.525515 0.000166 -0.000140 0.000059 df C 23.945472 4.548490 8.141086 0.000023 -0.000068 -0.000105 df C 18.608555 3.706112 18.379674 -0.000220 -0.000045 0.000015 df C 21.630623 14.704147 22.979856 0.000392 0.000090 0.000280 df H 6.136214 14.296857 4.171502 -0.000036 0.000103 0.000188 df H 9.061981 16.028496 4.227313 -0.000320 -0.000362 0.000371 df H 6.182569 17.562515 5.096178 0.000361 -0.000469 0.000084 df H 12.360467 6.445350 11.528038 0.000073 0.000081 -0.000102 df H 14.614919 4.613749 9.774333 0.000232 0.000058 -0.000134 df H 11.375321 4.743970 8.751271 -0.000033 0.000022 -0.000071 df H 3.478948 14.163941 17.210117 0.000097 -0.000018 0.000090 df H 5.439824 14.974779 14.550392 0.000337 0.000055 0.000108 df H 3.931215 17.423255 16.352902 -0.000086 0.000256 0.000112 df H 15.001953 6.666533 21.222332 -0.000448 0.000186 -0.000192 df H 11.826473 7.338909 22.208959 0.000466 0.000036 -0.000079 df H 14.135731 9.825205 22.052018 -0.000039 -0.000067 -0.000297 df H 5.664497 26.837661 20.300871 -0.000119 0.000062 0.000089 df H 4.108392 27.256133 17.318352 0.000137 -0.000066 -0.000167 df H 7.441104 27.847616 17.572909 0.000235 0.000016 -0.000128 df H 4.275601 19.915459 8.629643 -0.000109 0.000054 -0.000006 df H 3.829666 21.805710 5.832122 -0.000313 -0.000074 0.000106 df H 2.319389 22.682050 8.735236 -0.000052 -0.000133 -0.000087 df H 14.370193 23.345630 2.003401 -0.000076 0.000193 -0.000103 df H 17.244519 21.675717 2.729274 0.000307 -0.000041 0.000040 df H 15.984124 23.897392 4.939401 0.000116 0.000283 -0.000033 df H 15.590507 17.878927 23.683488 -0.000095 -0.000086 -0.000155 df H 13.220033 17.061467 21.422718 0.000194 0.000103 0.000223 df H 12.321189 18.548525 24.340826 0.000026 0.000101 -0.000242 df H 13.326208 27.377196 22.215267 0.000015 -0.000369 0.000398 df H 10.180390 28.260338 21.347106 -0.000222 0.000022 -0.000062 df H 12.378900 30.641633 22.354750 -0.000175 0.000320 -0.000195 df H 22.173038 32.658610 15.073434 -0.000310 -0.000175 0.000256 df H 25.102095 32.481005 16.783785 0.000359 0.000163 0.000000 df H 22.611459 34.511824 17.887079 0.000124 0.000193 0.000060 df H 21.326991 32.237497 4.286956 -0.000144 0.000082 -0.000173 df H 21.450744 28.842632 4.392726 -0.000384 -0.000036 0.000056 df H 24.165695 30.652973 5.275789 0.000109 -0.000091 0.000197 df H 8.652044 29.802442 9.726361 0.000011 -0.000204 -0.000219 df H 10.435279 32.556484 8.831389 -0.000023 -0.000116 0.000218 df H 11.324014 30.769048 11.581160 -0.000032 0.000062 -0.000213 df H 25.041826 20.767076 1.975988 -0.000121 0.000127 -0.000127 df H 22.200339 19.083229 2.789163 0.000093 0.000035 0.000133 df H 24.827884 19.046643 4.905249 -0.000032 -0.000144 -0.000030 df H 28.993685 30.654124 6.116791 0.000100 0.000220 0.000043 df H 30.413816 31.493780 9.076914 0.000014 0.000329 -0.000007 df H 27.056182 31.060027 8.891546 -0.000239 -0.000138 0.000161 df H 33.504625 27.574030 17.561191 0.000115 -0.000209 -0.000051 df H 32.400891 24.376390 17.768279 -0.000091 -0.000063 -0.000104 df H 32.352840 26.387826 20.518329 0.000169 -0.000058 -0.000100 df H 19.614098 22.185090 23.725030 -0.000164 -0.000075 0.000019 df H 20.103884 24.623388 21.437247 0.000110 0.000269 -0.000026 df H 21.817653 24.697121 24.366687 -0.000041 0.000039 -0.000163 df H 31.434851 21.630322 21.386508 -0.000170 0.000111 -0.000190 df H 32.379566 18.510787 22.355638 0.000179 -0.000286 0.000235 df H 29.088392 19.343162 22.218471 0.000043 -0.000095 -0.000199 df H 28.992091 9.079741 15.005094 -0.000438 0.000185 0.000135 df H 27.466550 6.652277 16.817825 -0.000030 -0.000065 0.000036 df H 30.510729 7.822102 17.781913 0.000091 -0.000138 0.000203 df H 26.502738 8.494172 5.244417 -0.000009 0.000131 -0.000029 df H 29.235807 10.227574 4.223239 -0.000054 -0.000031 -0.000254 df H 26.195531 11.736649 4.339548 -0.000097 -0.000015 -0.000211 df H 33.574222 22.364308 9.722673 0.000254 -0.000061 -0.000112 df H 34.970919 19.415723 8.776648 -0.000240 0.000202 -0.000135 df H 33.035315 19.574296 11.571010 -0.000102 0.000396 -0.000188 df H 17.454054 12.569267 2.053522 0.000082 -0.000206 0.000142 df H 17.415856 15.910569 2.692771 -0.000031 0.000101 -0.000115 df H 16.129683 13.748408 4.948619 -0.000079 -0.000222 0.000028 df H 24.123158 4.388729 6.081886 0.000160 0.000062 0.000270 df H 24.075669 2.666338 9.001857 0.000024 0.000119 0.000026 df H 25.428970 5.775218 8.903609 0.000139 -0.000121 -0.000063 df H 18.487174 3.545507 20.443347 -0.000000 0.000169 -0.000020 df H 19.092611 1.861498 17.562988 0.000077 -0.000138 -0.000028 df H 16.812551 4.374022 17.593999 -0.000124 0.000054 -0.000017 df H 23.126695 14.927979 21.569499 -0.000213 -0.000085 0.000360 df H 22.231229 13.377954 24.453867 -0.000338 0.000038 -0.000323 df H 21.194729 16.550451 23.814258 0.000265 -0.000377 -0.000084 df binding energy -20.8426963Ha -567.15887eV -13079.251kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.4290416Ha Electrostatic = 3.3429082Ha Exchange-correlation = 7.3386943Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011796Ha ===================== Total DFT-D energy = -18979.0251064Ha Total Energy Binding E Time Iter Ef -18979.025106Ha -20.8426963Ha 336.2m 15 Df binding energy extrapolated to T=0K -20.8426963 Ha -567.15887 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 360 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.777065 11.119419 9.348313 2 S 7.484130 11.437285 11.383966 3 Au 8.391881 9.946992 4.641993 4 S 7.229691 10.514856 2.578391 5 Au 9.544230 12.841046 7.013528 6 Au 11.577370 14.076165 8.509406 7 Au 7.239131 13.380455 5.513094 8 Au 7.769307 8.183526 6.987548 9 Au 5.667707 9.319687 8.449572 10 Au 8.492695 5.920048 5.503588 11 Au 12.355866 11.913246 7.038325 12 Au 14.449267 10.737767 8.414570 13 Au 11.640725 14.210943 5.668856 14 Au 14.320917 10.724556 5.564402 15 Au 7.157129 11.080483 6.980283 16 S 3.965744 8.362262 9.865014 17 S 16.169413 10.423297 4.038629 18 Au 12.699617 8.977802 7.039719 19 Au 11.537278 10.460022 9.383971 20 S 12.479450 11.402256 11.423226 21 Au 10.797388 11.447525 4.660782 22 S 11.900708 12.207001 2.626756 23 Au 12.727302 6.592414 8.512751 24 S 11.128865 16.284913 4.549271 25 S 11.580969 15.944685 10.037229 26 Au 10.482790 7.011756 7.015916 27 S 14.341005 5.627991 10.031798 28 Au 12.840073 6.494590 5.664687 29 S 14.888506 5.931294 4.517168 30 S 16.377830 9.828938 9.541589 31 Au 8.392069 5.768220 8.347077 32 S 6.643660 4.528577 9.457284 33 S 7.265300 4.483330 4.003120 34 S 6.602950 15.165730 4.018533 35 Au 9.589791 8.403621 9.365421 36 S 9.905509 7.123960 11.409246 37 Au 10.889401 8.609847 4.654332 38 S 10.992397 7.295197 2.604300 39 Au 7.115022 13.476009 8.361374 40 Au 5.553178 9.302258 5.600374 41 S 4.011237 7.833525 4.474655 42 S 6.929993 15.570530 9.541966 43 Au 5.272270 6.429914 9.589420 44 Au 5.620714 6.133110 4.319439 45 Au 9.260980 15.789086 9.705982 46 Au 8.851583 15.750163 4.361740 47 Au 15.388506 7.702644 9.696890 48 Au 15.556926 8.173539 4.330218 49 Au 10.958294 5.246935 3.766126 50 S 10.999137 3.074267 4.679157 51 Au 11.066274 3.334624 7.006437 52 Au 10.589031 5.193089 10.253044 53 S 11.219676 3.118440 9.333616 54 Au 13.694024 13.192025 3.787065 55 S 15.552641 14.316121 4.706074 56 Au 15.248507 14.264825 7.031930 57 Au 13.837958 12.945694 10.275585 58 S 15.317314 14.534836 9.357665 59 Au 5.458175 11.564349 3.715557 60 S 3.552998 12.627524 4.608072 61 Au 3.693620 12.388313 6.934220 62 Au 5.483969 11.822729 10.203492 63 S 3.387458 12.343226 9.258878 64 Au 10.006593 9.997847 7.006550 65 C 3.822595 8.347335 2.718668 66 C 6.836974 3.070307 5.102450 67 C 2.548191 8.228039 8.698918 68 C 7.131875 4.268017 11.212314 69 C 3.106874 14.115792 9.654013 70 C 2.125536 11.554232 4.179115 71 C 8.202047 11.895739 1.858350 72 C 7.287530 9.757833 12.098986 73 C 6.438693 15.265837 11.289035 74 C 12.196023 17.311628 8.968541 75 C 11.692450 16.188858 2.798961 76 C 5.576081 16.226360 5.117249 77 C 12.589880 10.683771 1.865544 78 C 15.287460 16.095440 4.325596 79 C 17.001214 13.922178 9.767724 80 C 11.119496 12.421932 12.117746 81 C 16.374648 10.381343 11.295818 82 C 15.185856 4.402589 8.946942 83 C 14.516528 5.473936 2.773801 84 C 17.631723 10.746099 5.110290 85 C 9.317481 7.419489 1.865622 86 C 12.671398 2.406957 4.308077 87 C 9.847223 1.961190 9.726105 88 C 11.446433 7.781100 12.160416 89 H 3.247145 7.565571 2.207464 90 H 4.795394 8.481915 2.236998 91 H 3.271675 9.293683 2.696781 92 H 6.540877 3.410732 6.100375 93 H 7.733882 2.441491 5.172354 94 H 6.019561 2.510401 4.630973 95 H 1.840980 7.495235 9.107202 96 H 2.878631 7.924312 7.699736 97 H 2.080310 9.219989 8.653583 98 H 7.938692 3.527777 11.230375 99 H 6.258300 3.883583 11.752475 100 H 7.480307 5.199275 11.669425 101 H 2.997523 14.201879 10.742758 102 H 2.174067 14.423325 9.164477 103 H 3.937663 14.736324 9.299183 104 H 2.262551 10.538807 4.566611 105 H 2.026572 11.539085 3.086226 106 H 1.227368 12.002824 4.622488 107 H 7.604379 12.353975 1.060154 108 H 9.125406 11.470295 1.444270 109 H 8.458434 12.645955 2.613818 110 H 8.250141 9.461121 12.532762 111 H 6.995740 9.028540 11.336414 112 H 6.520092 9.815457 12.880610 113 H 7.051925 14.487388 11.755813 114 H 5.387230 14.954727 11.296402 115 H 6.550632 16.214854 11.829624 116 H 11.733466 17.282192 7.976518 117 H 13.283457 17.188208 8.881597 118 H 11.965469 18.262871 9.465435 119 H 11.285757 17.059349 2.268559 120 H 11.351245 15.262864 2.324530 121 H 12.787935 16.220855 2.791827 122 H 4.578464 15.770773 5.146969 123 H 5.522112 17.228149 4.673370 124 H 5.992410 16.282279 6.128486 125 H 13.251564 10.989464 1.045648 126 H 11.747913 10.098410 1.475961 127 H 13.138351 10.079050 2.595746 128 H 15.342797 16.221464 3.236866 129 H 16.094298 16.665791 4.803296 130 H 14.317515 16.436258 4.705203 131 H 17.729884 14.591548 9.292982 132 H 17.145813 12.899430 9.402569 133 H 17.120385 13.963836 10.857832 134 H 10.379334 11.739844 12.554745 135 H 10.638517 13.030136 11.344103 136 H 11.545405 13.069154 12.894296 137 H 16.634607 11.446274 11.317253 138 H 17.134528 9.795486 11.830094 139 H 15.392914 10.235961 11.757508 140 H 15.341954 4.804792 7.940354 141 H 14.534672 3.520234 8.899610 142 H 16.145582 4.139278 9.409783 143 H 14.024645 4.494922 2.775226 144 H 15.470923 5.412199 2.234842 145 H 13.862078 6.210767 2.296390 146 H 17.766713 11.834682 5.145017 147 H 18.505813 10.274358 4.644402 148 H 17.481536 10.358272 6.123115 149 H 9.236287 6.651370 1.086677 150 H 9.216074 8.419510 1.424953 151 H 8.535460 7.275344 2.618697 152 H 12.765425 2.322415 3.218396 153 H 12.740296 1.410965 4.763578 154 H 13.456431 3.056114 4.711587 155 H 9.782991 1.876201 10.818154 156 H 10.103375 0.985062 9.293933 157 H 8.896819 2.314633 9.310343 158 H 12.238120 7.899546 11.414088 159 H 11.764260 7.079308 12.940429 160 H 11.215768 8.758122 12.601963 ---------------------------------------------------------------------- Energy is -20.842696333 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.756 4.544 Dihedral: 7 39 9 40 -5.045 -5.496 Dihedral: 40 9 31 10 5.505 5.258 Dihedral: 10 31 23 28 -4.977 -5.341 Dihedral: 28 23 12 14 5.126 4.829 Dihedral: 14 12 6 13 -4.866 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 360 -18979.0251064 -0.0000364 0.000653 0.018158 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623819Ha -20.4414086Ha 1.47E-02 336.3m 1 Ef -18978.616961Ha -20.4345505Ha 1.15E-02 336.4m 2 Ef -18978.624745Ha -20.4423348Ha 2.52E-03 336.4m 3 Ef -18978.624039Ha -20.4416290Ha 1.23E-03 336.5m 4 Ef -18978.623932Ha -20.4415219Ha 8.39E-04 336.5m 5 Ef -18978.623894Ha -20.4414843Ha 5.78E-04 336.6m 6 Ef -18978.623893Ha -20.4414832Ha 9.17E-05 336.6m 7 Ef -18978.623914Ha -20.4415044Ha 3.89E-05 336.7m 8 Ef -18978.623919Ha -20.4415088Ha 1.85E-05 336.7m 9 Ef -18978.623920Ha -20.4415103Ha 1.07E-05 336.8m 10 Ef -18978.623921Ha -20.4415112Ha 6.33E-06 336.8m 11 Ef -18978.623922Ha -20.4415122Ha 2.50E-06 336.9m 12 Ef -18978.623923Ha -20.4415127Ha 1.05E-06 336.9m 13 Ef -18978.623923Ha -20.4415129Ha 6.28E-07 337.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17017Ha -4.631eV Energy of Lowest Unoccupied Molecular Orbital: -0.11756Ha -3.199eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.587335 21.011380 17.665215 -0.000451 0.000017 -0.000140 df S 14.142266 21.610486 21.514071 -0.000133 0.000124 -0.000349 df Au 15.861200 18.798955 8.772744 0.000212 -0.000009 -0.000109 df S 13.663599 19.873163 4.875411 0.000035 -0.000243 0.000149 df Au 18.033824 24.267151 13.251891 0.000165 0.000242 -0.000130 df Au 21.874440 26.600158 16.080553 -0.000681 -0.000074 0.000034 df Au 13.679379 25.283453 10.415983 0.001130 0.000178 -0.000253 df Au 14.682567 15.464175 13.204736 0.000138 -0.000073 0.000067 df Au 10.712278 17.612897 15.966386 0.000284 -0.001179 0.000482 df Au 16.048145 11.184783 10.400382 -0.000919 0.000559 -0.000179 df Au 23.346987 22.514016 13.300660 0.000124 -0.000433 -0.000177 df Au 27.304649 20.292073 15.900719 -0.000109 0.001144 -0.000003 df Au 21.996513 26.853174 10.709639 0.000539 -0.000157 0.000033 df Au 27.059984 20.269133 10.515139 -0.000394 -0.000945 0.000368 df Au 13.524162 20.940144 13.189715 0.000037 0.000242 -0.000351 df S 7.495183 15.802115 18.637737 0.000262 0.000212 -0.000348 df S 30.556877 19.694885 7.637058 -0.000412 -0.000049 0.000016 df Au 23.998615 16.965697 13.301952 0.000134 0.000072 0.000132 df Au 21.802480 19.767365 17.733658 -0.000238 -0.000082 0.000218 df S 23.581883 21.547104 21.586817 0.000130 0.000053 -0.000106 df Au 20.407393 21.629451 8.807390 -0.000176 -0.000068 -0.000197 df S 22.490147 23.066804 4.964915 0.000431 0.000234 0.000053 df Au 24.050776 12.460136 16.086540 0.000725 0.000841 0.000066 df S 21.028941 30.771741 8.593208 -0.000661 -0.000208 0.000305 df S 21.883134 30.134662 18.964310 -0.000233 -0.000154 0.000011 df Au 19.808908 13.251299 13.259222 0.000091 0.000098 -0.000192 df S 27.103978 10.636291 18.950331 0.000011 0.000313 0.000226 df Au 24.260733 12.273877 10.702637 -0.001066 -0.000375 0.000085 df S 28.132567 11.207043 8.537749 -0.000020 -0.000018 0.000065 df S 30.948864 18.575060 18.029994 0.000042 0.000092 -0.000163 df Au 15.858723 10.900183 15.775593 0.000472 -0.000556 0.000315 df S 12.555418 8.557637 17.872885 -0.000142 0.000205 -0.000205 df S 13.727934 8.469036 7.569716 0.000170 0.000131 0.000216 df S 12.474679 28.663260 7.597899 -0.000034 0.000391 0.000238 df Au 18.122597 15.880575 17.699590 -0.000104 0.000411 0.000289 df S 18.720821 13.465316 21.564297 -0.000105 -0.000027 0.000008 df Au 20.576817 16.269297 8.794694 -0.000097 0.000006 -0.000068 df S 20.770050 13.785559 4.918779 0.000089 0.000112 -0.000211 df Au 13.443952 25.467280 15.800468 -0.001092 -0.000335 -0.000187 df Au 10.496416 17.577864 10.581863 -0.000237 0.000913 0.000286 df S 7.582303 14.803357 8.450430 0.000251 0.000154 0.000155 df S 13.096766 29.424101 18.033452 0.000209 -0.000086 -0.000325 df Au 9.967130 12.152179 18.120223 -0.000303 -0.000149 -0.000041 df Au 10.622780 11.588420 8.158197 -0.000081 0.000150 -0.000095 df Au 17.500794 29.837085 18.340794 0.000059 0.000000 -0.000081 df Au 16.726888 29.763013 8.241189 0.000259 -0.000232 0.000331 df Au 29.081693 14.557294 18.321830 -0.000257 -0.000436 0.000046 df Au 29.394221 15.445535 8.187671 0.000075 0.000307 -0.000252 df Au 20.707928 9.915009 7.114864 -0.000084 -0.000008 0.000286 df S 20.784009 5.809248 8.840381 -0.000087 0.000147 0.000048 df Au 20.908335 6.304071 13.237916 -0.000017 -0.000075 -0.000262 df Au 20.009584 9.817498 19.375760 0.000123 -0.000110 0.000002 df S 21.200856 5.897924 17.635850 0.000068 0.000138 0.000130 df Au 25.877547 24.927585 7.157006 -0.000006 0.000055 -0.000061 df S 29.390386 27.050440 8.896655 0.000323 -0.000202 -0.000048 df Au 28.813532 26.957099 13.290660 0.000150 0.000054 0.000200 df Au 26.146703 24.464133 19.418157 -0.000054 0.000051 0.000246 df S 28.942719 27.468378 17.687489 0.000109 0.000020 0.000036 df Au 10.314468 21.855867 7.022952 0.000125 -0.000178 0.000222 df S 6.713588 23.865050 8.707327 -0.000185 -0.000217 -0.000083 df Au 6.979560 23.411053 13.102826 0.000061 -0.000055 -0.000182 df Au 10.364025 22.340513 19.280710 -0.000114 -0.000178 -0.000077 df S 6.402570 23.322361 17.496094 0.000022 -0.000228 0.000227 df Au 18.909132 18.893839 13.242225 0.000079 0.000139 0.000060 df C 7.225890 15.775766 5.131056 -0.000171 0.000362 -0.000576 df C 12.916631 5.803562 9.649637 -0.000037 0.000246 -0.000182 df C 4.819690 15.543979 16.431375 0.000057 -0.000082 0.000198 df C 13.476420 8.065142 21.189046 0.000289 -0.000061 -0.000169 df C 5.869055 26.672413 18.245747 0.000116 0.000108 0.000182 df C 4.016811 21.836330 7.896613 0.000290 0.000180 -0.000078 df C 15.499426 22.483563 3.513213 -0.000353 -0.000105 0.000132 df C 13.770703 18.435041 22.863616 -0.000069 -0.000646 0.000281 df C 12.169808 28.848536 21.335692 0.000268 0.000044 0.000202 df C 23.042679 32.713600 16.936960 0.000203 0.000208 -0.000051 df C 22.093756 30.589165 5.287785 0.000205 0.000097 0.000428 df C 10.541580 30.665514 9.679976 0.000013 0.000064 -0.000346 df C 23.791419 20.188101 3.524485 0.000154 -0.000583 -0.000395 df C 28.894055 30.413658 8.172497 0.000093 -0.000051 -0.000132 df C 32.123479 26.309898 18.461151 -0.000487 0.000100 -0.000012 df C 21.012175 23.475571 22.900914 0.000018 0.000094 -0.000096 df C 30.943686 19.620296 21.346726 0.000138 -0.000035 -0.000114 df C 28.700684 8.323957 16.896141 0.000196 -0.000214 -0.000111 df C 27.433212 10.342404 5.242488 -0.000195 -0.000382 0.000033 df C 33.316571 20.300448 9.669148 0.000851 0.000135 0.000322 df C 17.602940 14.021429 3.525825 -0.000019 -0.000131 -0.000075 df C 23.944610 4.549720 8.140238 -0.000124 0.000043 -0.000105 df C 18.609432 3.709641 18.380552 -0.000214 0.000057 0.000146 df C 21.634202 14.706146 22.980308 0.000267 0.000127 0.000217 df H 6.137768 14.297924 4.167441 0.000081 0.000089 0.000312 df H 9.064022 16.027406 4.220731 -0.000472 -0.000410 0.000420 df H 6.187316 17.565085 5.091039 0.000472 -0.000559 0.000135 df H 12.356976 6.449429 11.535217 0.000051 0.000138 0.000091 df H 14.610567 4.613272 9.785165 0.000303 -0.000095 -0.000095 df H 11.372046 4.742308 8.761225 -0.000090 -0.000149 -0.000067 df H 3.483069 14.158025 17.200504 0.000048 0.000032 0.000036 df H 5.445096 14.971719 14.542596 0.000284 0.000061 -0.000033 df H 3.932322 17.417074 16.344367 -0.000126 0.000248 0.000082 df H 14.997640 6.662091 21.225829 -0.000387 0.000151 -0.000111 df H 11.824363 7.344304 22.212558 0.000427 0.000034 0.000058 df H 14.140114 9.823230 22.053354 0.000010 -0.000020 -0.000167 df H 5.659891 26.833259 20.302995 -0.000134 0.000098 0.000067 df H 4.107006 27.253735 17.319199 0.000118 -0.000006 -0.000175 df H 7.438805 27.847163 17.577874 0.000256 0.000101 -0.000140 df H 4.276051 19.917451 8.628464 -0.000137 0.000102 0.000027 df H 3.829346 21.809197 5.831560 -0.000288 -0.000038 0.000160 df H 2.319840 22.683121 8.735743 -0.000000 -0.000163 -0.000076 df H 14.369415 23.350419 2.006106 0.000012 0.000195 -0.000070 df H 17.242711 21.678167 2.728580 0.000274 -0.000107 0.000024 df H 15.985578 23.900588 4.940895 0.000081 0.000283 -0.000037 df H 15.589707 17.877280 23.684750 -0.000166 0.000017 -0.000173 df H 13.221935 17.057395 21.421340 0.000200 0.000143 0.000237 df H 12.319796 18.542791 24.339788 0.000107 0.000103 -0.000262 df H 13.329373 27.377827 22.216919 0.000004 -0.000242 0.000406 df H 10.183011 28.261359 21.351913 -0.000110 0.000040 -0.000030 df H 12.384568 30.640650 22.357961 -0.000123 0.000149 -0.000198 df H 22.170443 32.649881 15.062430 -0.000163 -0.000174 0.000475 df H 25.097102 32.482134 16.774306 0.000071 0.000157 -0.000012 df H 22.603253 34.512674 17.868921 0.000170 -0.000122 -0.000121 df H 21.329671 32.235223 4.283131 -0.000072 0.000083 -0.000323 df H 21.446126 28.841754 4.387169 -0.000487 -0.000092 -0.000156 df H 24.164196 30.647963 5.272077 0.000154 0.000019 0.000090 df H 8.654281 29.809305 9.735584 0.000053 -0.000179 -0.000201 df H 10.443311 32.561219 8.847998 -0.000036 -0.000279 0.000274 df H 11.330022 30.761775 11.590617 -0.000042 0.000003 -0.000249 df H 25.045257 20.766008 1.977992 -0.000145 0.000125 -0.000155 df H 22.200911 19.084336 2.783921 0.000179 0.000031 0.000118 df H 24.823266 19.043331 4.905865 -0.000104 -0.000093 -0.000022 df H 28.998913 30.648426 6.114511 0.000067 0.000210 -0.000053 df H 30.419905 31.490422 9.075223 0.000061 0.000384 0.000098 df H 27.061968 31.061293 8.889231 -0.000246 -0.000082 0.000211 df H 33.500817 27.575054 17.564309 0.000155 -0.000173 -0.000112 df H 32.396714 24.377589 17.769431 -0.000091 -0.000109 -0.000175 df H 32.348334 26.387992 20.521362 0.000115 -0.000017 -0.000046 df H 19.616549 22.185902 23.729923 -0.000029 -0.000076 -0.000007 df H 20.102180 24.621574 21.437395 0.000202 0.000215 -0.000022 df H 21.818705 24.700796 24.365166 -0.000080 -0.000014 -0.000233 df H 31.435926 21.632663 21.387209 -0.000146 0.000197 -0.000156 df H 32.379242 18.511863 22.355485 0.000183 -0.000309 0.000230 df H 29.087892 19.345611 22.219109 -0.000110 -0.000133 -0.000120 df H 28.998988 9.087790 14.996236 -0.000369 0.000147 0.000229 df H 27.470250 6.656855 16.802284 0.000018 -0.000050 0.000039 df H 30.513522 7.824227 17.771079 0.000082 -0.000118 0.000155 df H 26.506164 8.491526 5.244034 0.000020 0.000227 -0.000009 df H 29.238326 10.229777 4.226924 -0.000116 0.000061 -0.000166 df H 26.196602 11.733834 4.339324 0.000003 -0.000074 -0.000186 df H 33.572065 22.357134 9.737571 0.000218 -0.000148 -0.000138 df H 34.968416 19.409426 8.790076 -0.000450 0.000292 -0.000082 df H 33.028318 19.565034 11.581357 -0.000105 0.000407 -0.000224 df H 17.446882 12.570663 2.054212 0.000065 -0.000046 0.000260 df H 17.410565 15.910848 2.693571 -0.000046 -0.000048 -0.000084 df H 16.127724 13.749371 4.950973 0.000050 -0.000201 -0.000064 df H 24.125537 4.394678 6.080900 0.000203 0.000055 0.000266 df H 24.073945 2.664842 8.995889 0.000038 0.000014 0.000023 df H 25.428241 5.774169 8.906867 0.000225 -0.000092 -0.000084 df H 18.486028 3.551577 20.443995 -0.000068 0.000141 -0.000132 df H 19.097283 1.864430 17.567233 0.000128 -0.000157 -0.000029 df H 16.812845 4.373405 17.592882 -0.000131 0.000025 0.000013 df H 23.128845 14.928890 21.568048 -0.000192 -0.000067 0.000298 df H 22.235144 13.379379 24.453940 -0.000368 -0.000007 -0.000268 df H 21.201399 16.552810 23.815670 0.000308 -0.000366 -0.000047 df binding energy -20.8427322Ha -567.15984eV -13079.273kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.4382853Ha Electrostatic = 3.3513320Ha Exchange-correlation = 7.3395181Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4012193Ha ===================== Total DFT-D energy = -18979.0251423Ha Total Energy Binding E Time Iter Ef -18979.025142Ha -20.8427322Ha 337.2m 15 Df binding energy extrapolated to T=0K -20.8427322 Ha -567.15984 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 361 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.777639 11.118743 9.348029 2 S 7.483765 11.435777 11.384756 3 Au 8.393386 9.947979 4.642336 4 S 7.230465 10.516425 2.579957 5 Au 9.543088 12.841623 7.012599 6 Au 11.575455 14.076197 8.509462 7 Au 7.238815 13.379427 5.511901 8 Au 7.769680 8.183289 6.987645 9 Au 5.668694 9.320344 8.449048 10 Au 8.492313 5.918732 5.503645 11 Au 12.354693 11.913904 7.038406 12 Au 14.448998 10.738102 8.414298 13 Au 11.640054 14.210088 5.667297 14 Au 14.319527 10.725963 5.564372 15 Au 7.156678 11.081047 6.979697 16 S 3.966280 8.362119 9.862666 17 S 16.170003 10.422085 4.041357 18 Au 12.699520 8.977860 7.039090 19 Au 11.537375 10.460439 9.384248 20 S 12.478995 11.402236 11.423251 21 Au 10.799128 11.445813 4.660670 22 S 11.901273 12.206427 2.627320 23 Au 12.727123 6.593620 8.512630 24 S 11.128036 16.283704 4.547330 25 S 11.580056 15.946576 10.035481 26 Au 10.482423 7.012285 7.016478 27 S 14.342808 5.628483 10.028083 28 Au 12.838227 6.495056 5.663591 29 S 14.887114 5.930512 4.517982 30 S 16.377433 9.829498 9.541062 31 Au 8.392075 5.768128 8.348084 32 S 6.644041 4.528507 9.457923 33 S 7.264510 4.481621 4.005721 34 S 6.601316 15.167944 4.020635 35 Au 9.590065 8.403638 9.366220 36 S 9.906632 7.125539 11.411335 37 Au 10.888782 8.609341 4.653952 38 S 10.991037 7.295004 2.602906 39 Au 7.114233 13.476704 8.361248 40 Au 5.554464 9.301805 5.599681 41 S 4.012382 7.833599 4.471775 42 S 6.930510 15.570564 9.542892 43 Au 5.274378 6.430656 9.588809 44 Au 5.621333 6.132328 4.317132 45 Au 9.261021 15.789105 9.705530 46 Au 8.851488 15.749908 4.361050 47 Au 15.389369 7.703388 9.695495 48 Au 15.554752 8.173425 4.332729 49 Au 10.958163 5.246797 3.765024 50 S 10.998424 3.074122 4.678128 51 Au 11.064214 3.335971 7.005203 52 Au 10.588616 5.195196 10.253211 53 S 11.219010 3.121047 9.332490 54 Au 13.693808 13.191110 3.787325 55 S 15.552722 14.314477 4.707907 56 Au 15.247464 14.265083 7.033114 57 Au 13.836239 12.945861 10.275646 58 S 15.315827 14.535640 9.359816 59 Au 5.458182 11.565627 3.716386 60 S 3.552678 12.628841 4.607719 61 Au 3.693424 12.388596 6.933717 62 Au 5.484406 11.822090 10.202912 63 S 3.388094 12.341662 9.258534 64 Au 10.006282 9.998189 7.007484 65 C 3.823776 8.348176 2.715238 66 C 6.835187 3.071113 5.106368 67 C 2.550470 8.225520 8.695109 68 C 7.131414 4.267889 11.212760 69 C 3.105770 14.114433 9.655234 70 C 2.125605 11.555288 4.178708 71 C 8.201943 11.897789 1.859112 72 C 7.287142 9.755404 12.098905 73 C 6.439985 15.265988 11.290362 74 C 12.193660 17.311292 8.962653 75 C 11.691512 16.187089 2.798175 76 C 5.578364 16.227491 5.122423 77 C 12.589877 10.683083 1.865077 78 C 15.290075 16.094215 4.324699 79 C 16.999013 13.922599 9.769221 80 C 11.119164 12.422737 12.118642 81 C 16.374694 10.382613 11.296201 82 C 15.187748 4.404848 8.941053 83 C 14.517031 5.472964 2.774205 84 C 17.630370 10.742535 5.116693 85 C 9.315075 7.419821 1.865786 86 C 12.670942 2.407608 4.307629 87 C 9.847688 1.963057 9.726569 88 C 11.448327 7.782158 12.160655 89 H 3.247967 7.566135 2.205315 90 H 4.796474 8.481338 2.233515 91 H 3.274187 9.295043 2.694062 92 H 6.539030 3.412891 6.104174 93 H 7.731579 2.441238 5.178086 94 H 6.017827 2.509521 4.636241 95 H 1.843161 7.492104 9.102115 96 H 2.881421 7.922692 7.695611 97 H 2.080895 9.216719 8.649066 98 H 7.936409 3.525427 11.232225 99 H 6.257183 3.886438 11.754379 100 H 7.482626 5.198229 11.670132 101 H 2.995085 14.199549 10.743882 102 H 2.173334 14.422056 9.164925 103 H 3.936446 14.736084 9.301810 104 H 2.262789 10.539861 4.565987 105 H 2.026402 11.540930 3.085929 106 H 1.227607 12.003391 4.622756 107 H 7.603967 12.356509 1.061585 108 H 9.124450 11.471592 1.443902 109 H 8.459204 12.647647 2.614609 110 H 8.249718 9.460249 12.533430 111 H 6.996746 9.026385 11.335685 112 H 6.519355 9.812422 12.880061 113 H 7.053600 14.487722 11.756687 114 H 5.388617 14.955267 11.298946 115 H 6.553631 16.214333 11.831323 116 H 11.732093 17.277573 7.970695 117 H 13.280814 17.188805 8.876581 118 H 11.961126 18.263321 9.455826 119 H 11.287176 17.058145 2.266535 120 H 11.348801 15.262399 2.321590 121 H 12.787142 16.218203 2.789863 122 H 4.579649 15.774405 5.151849 123 H 5.526362 17.230655 4.682159 124 H 5.995589 16.278430 6.133491 125 H 13.253379 10.988898 1.046708 126 H 11.748216 10.098996 1.473187 127 H 13.135907 10.077297 2.596072 128 H 15.345564 16.218449 3.235660 129 H 16.097521 16.664013 4.802401 130 H 14.320577 16.436929 4.703979 131 H 17.727869 14.592090 9.294632 132 H 17.143603 12.900065 9.403178 133 H 17.118001 13.963924 10.859437 134 H 10.380631 11.740274 12.557335 135 H 10.637615 13.029176 11.344181 136 H 11.545961 13.071098 12.893491 137 H 16.635176 11.447512 11.317624 138 H 17.134357 9.796056 11.830013 139 H 15.392649 10.237257 11.757846 140 H 15.345604 4.809052 7.935666 141 H 14.536630 3.522656 8.891386 142 H 16.147061 4.140402 9.404050 143 H 14.026458 4.493522 2.775023 144 H 15.472256 5.413365 2.236792 145 H 13.862645 6.209277 2.296271 146 H 17.765572 11.830886 5.152901 147 H 18.504489 10.271026 4.651508 148 H 17.477833 10.353370 6.128590 149 H 9.232492 6.652108 1.087042 150 H 9.213274 8.419658 1.425376 151 H 8.534424 7.275854 2.619942 152 H 12.766685 2.325563 3.217874 153 H 12.739383 1.410174 4.760419 154 H 13.456046 3.055558 4.713311 155 H 9.782385 1.879414 10.818496 156 H 10.105847 0.986614 9.296179 157 H 8.896974 2.314306 9.309752 158 H 12.239258 7.900028 11.413319 159 H 11.766332 7.080063 12.940468 160 H 11.219297 8.759370 12.602710 ---------------------------------------------------------------------- Energy is -20.842732220 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.768 4.544 Dihedral: 7 39 9 40 -5.051 -5.496 Dihedral: 40 9 31 10 5.492 5.258 Dihedral: 10 31 23 28 -4.961 -5.341 Dihedral: 28 23 12 14 5.130 4.829 Dihedral: 14 12 6 13 -4.875 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 361 -18979.0251423 -0.0000359 0.000851 0.023329 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623796Ha -20.4413863Ha 1.47E-02 337.3m 1 Ef -18978.616943Ha -20.4345329Ha 1.15E-02 337.3m 2 Ef -18978.624737Ha -20.4423265Ha 2.52E-03 337.4m 3 Ef -18978.624033Ha -20.4416233Ha 1.23E-03 337.4m 4 Ef -18978.623926Ha -20.4415156Ha 8.42E-04 337.5m 5 Ef -18978.623888Ha -20.4414776Ha 5.79E-04 337.5m 6 Ef -18978.623886Ha -20.4414760Ha 9.16E-05 337.6m 7 Ef -18978.623907Ha -20.4414970Ha 3.89E-05 337.6m 8 Ef -18978.623911Ha -20.4415013Ha 1.84E-05 337.7m 9 Ef -18978.623913Ha -20.4415028Ha 1.06E-05 337.7m 10 Ef -18978.623914Ha -20.4415038Ha 6.08E-06 337.8m 11 Ef -18978.623915Ha -20.4415049Ha 2.46E-06 337.8m 12 Ef -18978.623915Ha -20.4415054Ha 1.02E-06 337.9m 13 Ef -18978.623916Ha -20.4415055Ha 6.16E-07 337.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17019Ha -4.631eV Energy of Lowest Unoccupied Molecular Orbital: -0.11759Ha -3.200eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.588990 21.010291 17.664399 -0.000228 -0.000086 -0.000314 df S 14.141826 21.606695 21.515984 -0.000132 0.000119 -0.000127 df Au 15.863323 18.801198 8.774284 0.000286 0.000009 -0.000136 df S 13.665787 19.877214 4.878597 0.000137 -0.000309 0.000241 df Au 18.031204 24.268786 13.249325 0.000118 0.000256 -0.000164 df Au 21.869467 26.600821 16.080466 -0.000708 -0.000080 0.000056 df Au 13.677922 25.281878 10.414069 0.001165 0.000000 -0.000216 df Au 14.683554 15.464107 13.205211 0.000113 0.000003 0.000145 df Au 10.714836 17.614460 15.964619 0.000459 -0.001084 0.000364 df Au 16.047098 11.181938 10.400425 -0.001008 0.000398 -0.000336 df Au 23.344356 22.516284 13.300388 -0.000050 -0.000315 -0.000243 df Au 27.304512 20.292428 15.899474 0.000039 0.001097 0.000041 df Au 21.995645 26.852448 10.706486 0.000599 -0.000185 -0.000080 df Au 27.058325 20.271930 10.514420 -0.000375 -0.000934 0.000349 df Au 13.522785 20.941662 13.189076 -0.000036 0.000205 -0.000391 df S 7.493607 15.800868 18.631065 0.000227 0.000234 -0.000237 df S 30.561576 19.693467 7.643654 -0.000257 -0.000012 -0.000080 df Au 23.998020 16.965823 13.300091 0.000145 -0.000026 0.000122 df Au 21.803804 19.769000 17.733224 -0.000214 -0.000028 0.000245 df S 23.579815 21.547703 21.586984 0.000213 -0.000045 -0.000268 df Au 20.410753 21.625844 8.807407 -0.000090 -0.000129 -0.000234 df S 22.489953 23.064917 4.965413 0.000429 0.000230 0.000219 df Au 24.050185 12.462229 16.085664 0.000669 0.000891 0.000072 df S 21.028303 30.769608 8.588575 -0.000618 -0.000209 0.000074 df S 21.882104 30.140849 18.959059 -0.000370 -0.000184 0.000113 df Au 19.807939 13.252121 13.260733 0.000167 0.000125 -0.000039 df S 27.108801 10.635542 18.940870 -0.000041 0.000377 0.000251 df Au 24.257587 12.274035 10.700420 -0.001025 -0.000384 0.000007 df S 28.129964 11.206750 8.539218 -0.000017 -0.000005 0.000060 df S 30.946971 18.575766 18.029944 -0.000113 -0.000228 -0.000473 df Au 15.859273 10.899901 15.776422 0.000486 -0.000587 0.000327 df S 12.557311 8.557530 17.874991 -0.000102 0.000196 -0.000183 df S 13.725180 8.462828 7.575602 0.000009 0.000239 0.000382 df S 12.469902 28.669193 7.603957 -0.000200 0.000492 0.000317 df Au 18.123755 15.880626 17.700612 -0.000112 0.000429 0.000202 df S 18.723536 13.468598 21.568183 -0.000012 -0.000034 0.000130 df Au 20.575159 16.267735 8.794522 -0.000136 0.000097 -0.000059 df S 20.766325 13.785001 4.916279 0.000143 0.000019 -0.000214 df Au 13.442250 25.469442 15.800308 -0.001153 -0.000239 -0.000161 df Au 10.497900 17.577402 10.580687 -0.000165 0.000985 0.000405 df S 7.585061 14.802918 8.444168 0.000091 0.000049 0.000285 df S 13.097261 29.424417 18.036163 0.000317 -0.000112 -0.000279 df Au 9.970753 12.153636 18.117988 -0.000236 -0.000149 -0.000048 df Au 10.623704 11.584786 8.154244 0.000115 -0.000025 -0.000192 df Au 17.500876 29.838890 18.339368 0.000133 -0.000022 -0.000072 df Au 16.725567 29.764645 8.240213 0.000422 -0.000187 0.000292 df Au 29.084340 14.558197 18.318474 -0.000169 -0.000312 0.000015 df Au 29.391076 15.445952 8.193948 0.000049 0.000360 -0.000138 df Au 20.707693 9.914726 7.112623 0.000012 0.000038 0.000290 df S 20.783096 5.808471 8.838455 -0.000035 0.000065 0.000082 df Au 20.903937 6.306452 13.235769 -0.000075 -0.000033 -0.000226 df Au 20.008656 9.821936 19.375457 0.000057 -0.000034 -0.000019 df S 21.199085 5.902273 17.633166 0.000088 0.000041 0.000020 df Au 25.875801 24.926069 7.157600 -0.000181 -0.000000 -0.000134 df S 29.389358 27.047427 8.900231 0.000345 -0.000256 0.000194 df Au 28.811161 26.956851 13.292498 0.000173 -0.000006 -0.000102 df Au 26.143456 24.464203 19.417997 -0.000105 0.000047 0.000225 df S 28.939993 27.469147 17.691568 0.000219 -0.000078 0.000364 df Au 10.314389 21.858744 7.024328 0.000072 -0.000123 0.000250 df S 6.713265 23.867405 8.707569 -0.000113 -0.000188 -0.000099 df Au 6.979277 23.411285 13.102702 0.000032 -0.000084 -0.000164 df Au 10.365313 22.339721 19.279573 -0.000184 -0.000133 -0.000164 df S 6.403915 23.320020 17.495524 0.000147 -0.000464 0.000138 df Au 18.908447 18.895165 13.244411 -0.000016 0.000194 0.000215 df C 7.231391 15.776470 5.123638 -0.000188 0.000342 -0.000730 df C 12.912592 5.803570 9.661203 0.000057 0.000539 -0.000521 df C 4.822818 15.538318 16.419398 0.000162 -0.000104 0.000299 df C 13.476190 8.066593 21.191190 0.000056 -0.000011 -0.000581 df C 5.867651 26.670270 18.248127 0.000013 0.000183 0.000226 df C 4.016702 21.837735 7.896604 0.000131 0.000082 -0.000071 df C 15.499230 22.489199 3.515325 -0.000276 0.000100 0.000030 df C 13.769064 18.429737 22.861822 -0.000068 -0.000630 0.000221 df C 12.173818 28.847560 21.338850 0.000018 0.000039 0.000169 df C 23.037753 32.713926 16.921276 0.000263 0.000439 -0.000059 df C 22.091290 30.582980 5.285344 -0.000056 0.000017 0.000985 df C 10.545127 30.668819 9.695037 0.000080 0.000037 -0.000475 df C 23.792485 20.187140 3.524372 0.000125 -0.000509 -0.000302 df C 28.898479 30.411084 8.170477 0.000112 0.000111 -0.000184 df C 32.120049 26.310291 18.464278 -0.000471 0.000106 -0.000063 df C 21.010795 23.478990 22.901905 -0.000215 0.000323 0.000110 df C 30.941655 19.621882 21.348621 0.000234 0.000086 0.000192 df C 28.705151 8.328328 16.880545 -0.000019 -0.000212 -0.000100 df C 27.433358 10.342846 5.242872 -0.000279 -0.000395 -0.000158 df C 33.314651 20.292749 9.685994 0.000711 0.000069 0.000199 df C 17.596840 14.021131 3.527183 -0.000186 -0.000124 -0.000184 df C 23.944582 4.551358 8.139797 -0.000218 0.000136 -0.000032 df C 18.608973 3.714153 18.381505 -0.000133 0.000145 0.000235 df C 21.639108 14.707630 22.979280 -0.000041 0.000053 0.000038 df H 6.141752 14.298887 4.161433 0.000108 0.000031 0.000371 df H 9.069963 16.025449 4.212866 -0.000432 -0.000391 0.000323 df H 6.195382 17.567694 5.083349 0.000437 -0.000436 0.000134 df H 12.352025 6.453669 11.545819 0.000038 0.000191 0.000324 df H 14.605725 4.612159 9.801965 0.000294 -0.000219 -0.000048 df H 11.369112 4.737722 8.775476 -0.000114 -0.000313 -0.000078 df H 3.485270 14.152102 17.186495 0.000001 0.000081 0.000008 df H 5.449503 14.966744 14.530470 0.000188 0.000076 -0.000183 df H 3.932984 17.410057 16.330084 -0.000141 0.000171 0.000057 df H 14.994181 6.658657 21.231027 -0.000159 -0.000022 -0.000056 df H 11.822101 7.351799 22.216823 0.000306 0.000007 0.000198 df H 14.145588 9.823262 22.055955 0.000117 0.000143 0.000031 df H 5.656139 26.829675 20.305186 -0.000141 0.000156 0.000041 df H 4.106626 27.252476 17.320346 0.000143 0.000044 -0.000145 df H 7.437752 27.846419 17.583339 0.000266 0.000141 -0.000120 df H 4.277094 19.918879 8.627527 -0.000147 0.000177 0.000038 df H 3.829568 21.812604 5.831589 -0.000233 -0.000001 0.000175 df H 2.320405 22.683664 8.737208 0.000100 -0.000195 -0.000076 df H 14.367734 23.355870 2.009871 0.000121 0.000135 0.000034 df H 17.240657 21.683066 2.728413 0.000119 -0.000137 0.000050 df H 15.985908 23.905612 4.942993 0.000007 0.000227 -0.000094 df H 15.587795 17.874385 23.685491 -0.000125 0.000100 -0.000126 df H 13.223113 17.051883 21.418034 0.000135 0.000019 0.000142 df H 12.316725 18.535244 24.337162 0.000081 0.000087 -0.000167 df H 13.335040 27.377512 22.217808 -0.000069 -0.000027 0.000369 df H 10.187836 28.260207 21.358794 0.000122 0.000063 0.000016 df H 12.392401 30.637717 22.362866 -0.000044 -0.000040 -0.000191 df H 22.166522 32.641879 15.046888 -0.000044 -0.000138 0.000565 df H 25.091679 32.483779 16.758968 -0.000164 0.000145 -0.000036 df H 22.595816 34.515376 17.845592 0.000202 -0.000362 -0.000265 df H 21.334066 32.231384 4.279494 0.000077 0.000027 -0.000345 df H 21.438320 28.838678 4.381550 -0.000576 -0.000142 -0.000328 df H 24.162245 30.638006 5.266849 0.000262 0.000163 -0.000006 df H 8.655540 29.817603 9.750667 0.000050 -0.000148 -0.000176 df H 10.450386 32.567519 8.869696 -0.000056 -0.000306 0.000220 df H 11.336466 30.754616 11.605148 -0.000038 -0.000059 -0.000176 df H 25.051686 20.764851 1.981804 -0.000116 0.000104 -0.000263 df H 22.203045 19.086287 2.776815 0.000173 0.000017 0.000054 df H 24.818389 19.039332 4.907827 -0.000105 -0.000112 0.000032 df H 29.003517 30.641815 6.111863 0.000004 0.000182 -0.000140 df H 30.425341 31.486403 9.073305 0.000063 0.000372 0.000178 df H 27.067119 31.061855 8.885790 -0.000179 -0.000098 0.000206 df H 33.497543 27.575896 17.568595 0.000127 -0.000207 -0.000114 df H 32.392733 24.378838 17.770551 -0.000136 -0.000039 -0.000202 df H 32.343590 26.387021 20.524679 0.000041 0.000012 -0.000038 df H 19.617170 22.189298 23.733357 0.000094 -0.000073 -0.000056 df H 20.100503 24.621943 21.436451 0.000264 0.000156 -0.000048 df H 21.819579 24.705651 24.363338 -0.000082 -0.000063 -0.000275 df H 31.434502 21.633956 21.389686 -0.000120 0.000167 -0.000096 df H 32.377381 18.513132 22.355784 0.000089 -0.000216 0.000139 df H 29.085943 19.346460 22.221209 -0.000139 -0.000149 -0.000071 df H 29.005998 9.095491 14.982135 -0.000239 0.000107 0.000170 df H 27.474797 6.661584 16.782901 0.000052 -0.000004 0.000058 df H 30.518369 7.826048 17.754041 0.000198 -0.000131 0.000121 df H 26.509923 8.490266 5.243454 0.000029 0.000218 0.000022 df H 29.239610 10.234913 4.229621 -0.000203 0.000126 -0.000058 df H 26.195686 11.732922 4.339992 0.000111 -0.000145 -0.000135 df H 33.571381 22.349372 9.759140 0.000238 -0.000059 -0.000172 df H 34.968270 19.402975 8.808970 -0.000469 0.000297 -0.000112 df H 33.021519 19.552813 11.596410 -0.000089 0.000314 -0.000019 df H 17.439322 12.571570 2.055191 0.000081 0.000072 0.000351 df H 17.401997 15.910710 2.696536 -0.000078 -0.000137 -0.000078 df H 16.124889 13.747452 4.954853 0.000165 -0.000181 -0.000117 df H 24.127942 4.401827 6.080004 0.000190 0.000059 0.000183 df H 24.073789 2.663571 8.989876 0.000053 -0.000108 0.000027 df H 25.427259 5.774389 8.911092 0.000275 -0.000046 -0.000078 df H 18.484709 3.558369 20.444943 -0.000108 0.000105 -0.000180 df H 19.098402 1.868068 17.571146 0.000139 -0.000142 -0.000015 df H 16.811767 4.374901 17.592429 -0.000178 0.000000 -0.000006 df H 23.132128 14.929469 21.564145 -0.000030 -0.000042 0.000115 df H 22.241689 13.379572 24.452111 -0.000325 -0.000162 -0.000094 df H 21.210307 16.555039 23.816866 0.000305 -0.000155 0.000092 df binding energy -20.8427728Ha -567.16095eV -13079.299kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.4523428Ha Electrostatic = 3.3652543Ha Exchange-correlation = 7.3396608Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4012673Ha ===================== Total DFT-D energy = -18979.0251828Ha Total Energy Binding E Time Iter Ef -18979.025183Ha -20.8427728Ha 338.1m 15 Df binding energy extrapolated to T=0K -20.8427728 Ha -567.16095 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 362 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.778516 11.118167 9.347597 2 S 7.483532 11.433771 11.385768 3 Au 8.394509 9.949165 4.643151 4 S 7.231623 10.518569 2.581642 5 Au 9.541702 12.842489 7.011241 6 Au 11.572824 14.076548 8.509416 7 Au 7.238045 13.378594 5.510888 8 Au 7.770202 8.183253 6.987897 9 Au 5.670047 9.321171 8.448113 10 Au 8.491759 5.917227 5.503668 11 Au 12.353301 11.915104 7.038262 12 Au 14.448925 10.738291 8.413639 13 Au 11.639594 14.209703 5.665628 14 Au 14.318649 10.727443 5.563991 15 Au 7.155950 11.081850 6.979359 16 S 3.965446 8.361459 9.859135 17 S 16.172490 10.421334 4.044848 18 Au 12.699205 8.977927 7.038105 19 Au 11.538076 10.461305 9.384018 20 S 12.477901 11.402553 11.423340 21 Au 10.800906 11.443904 4.660679 22 S 11.901171 12.205428 2.627583 23 Au 12.726810 6.594728 8.512167 24 S 11.127699 16.282575 4.544878 25 S 11.579511 15.949850 10.032702 26 Au 10.481910 7.012720 7.017278 27 S 14.345360 5.628086 10.023077 28 Au 12.836562 6.495139 5.662419 29 S 14.885736 5.930357 4.518759 30 S 16.376432 9.829872 9.541036 31 Au 8.392366 5.767979 8.348523 32 S 6.645043 4.528450 9.459038 33 S 7.263053 4.478336 4.008836 34 S 6.598788 15.171083 4.023841 35 Au 9.590678 8.403665 9.366760 36 S 9.908069 7.127275 11.413391 37 Au 10.887905 8.608515 4.653861 38 S 10.989066 7.294708 2.601583 39 Au 7.113332 13.477848 8.361163 40 Au 5.555249 9.301561 5.599058 41 S 4.013842 7.833367 4.468461 42 S 6.930772 15.570731 9.544327 43 Au 5.276295 6.431427 9.587626 44 Au 5.621822 6.130405 4.315040 45 Au 9.261065 15.790060 9.704776 46 Au 8.850789 15.750772 4.360533 47 Au 15.390770 7.703866 9.693719 48 Au 15.553088 8.173646 4.336051 49 Au 10.958039 5.246647 3.763838 50 S 10.997941 3.073711 4.677109 51 Au 11.061887 3.337231 7.004067 52 Au 10.588125 5.197545 10.253050 53 S 11.218072 3.123348 9.331069 54 Au 13.692884 13.190308 3.787639 55 S 15.552178 14.312882 4.709799 56 Au 15.246210 14.264951 7.034087 57 Au 13.834521 12.945899 10.275561 58 S 15.314385 14.536046 9.361975 59 Au 5.458140 11.567149 3.717114 60 S 3.552507 12.630087 4.607847 61 Au 3.693275 12.388718 6.933651 62 Au 5.485088 11.821671 10.202311 63 S 3.388806 12.340423 9.258233 64 Au 10.005919 9.998891 7.008640 65 C 3.826687 8.348548 2.711313 66 C 6.833050 3.071117 5.112488 67 C 2.552125 8.222524 8.688771 68 C 7.131292 4.268657 11.213895 69 C 3.105027 14.113299 9.656493 70 C 2.125547 11.556031 4.178703 71 C 8.201839 11.900772 1.860230 72 C 7.286275 9.752597 12.097955 73 C 6.442107 15.265471 11.292033 74 C 12.191054 17.311464 8.954354 75 C 11.690207 16.183816 2.796883 76 C 5.580241 16.229240 5.130393 77 C 12.590441 10.682574 1.865017 78 C 15.292417 16.092853 4.323630 79 C 16.997198 13.922806 9.770875 80 C 11.118434 12.424546 12.119166 81 C 16.373619 10.383453 11.297204 82 C 15.190112 4.407162 8.932800 83 C 14.517108 5.473198 2.774408 84 C 17.629354 10.738460 5.125607 85 C 9.311846 7.419663 1.866505 86 C 12.670927 2.408475 4.307395 87 C 9.847444 1.965445 9.727074 88 C 11.450923 7.782943 12.160111 89 H 3.250075 7.566645 2.202136 90 H 4.799618 8.480302 2.229353 91 H 3.278455 9.296423 2.689992 92 H 6.536410 3.415135 6.109785 93 H 7.729017 2.440649 5.186977 94 H 6.016275 2.507095 4.643782 95 H 1.844326 7.488970 9.094702 96 H 2.883753 7.920060 7.689194 97 H 2.081245 9.213005 8.641509 98 H 7.934579 3.523609 11.234975 99 H 6.255986 3.890404 11.756636 100 H 7.485523 5.198246 11.671509 101 H 2.993100 14.197653 10.745042 102 H 2.173133 14.421389 9.165533 103 H 3.935889 14.735690 9.304702 104 H 2.263341 10.540617 4.565491 105 H 2.026520 11.542733 3.085944 106 H 1.227905 12.003678 4.623532 107 H 7.603077 12.359394 1.063578 108 H 9.123363 11.474184 1.443814 109 H 8.459378 12.650305 2.615719 110 H 8.248706 9.458717 12.533822 111 H 6.997370 9.023468 11.333936 112 H 6.517730 9.808429 12.878671 113 H 7.056599 14.487555 11.757158 114 H 5.391170 14.954658 11.302587 115 H 6.557776 16.212781 11.833919 116 H 11.730019 17.273339 7.962470 117 H 13.277945 17.189676 8.868464 118 H 11.957191 18.264750 9.443481 119 H 11.289502 17.056114 2.264611 120 H 11.344670 15.260771 2.318616 121 H 12.786109 16.212935 2.787096 122 H 4.580314 15.778796 5.159831 123 H 5.530106 17.233989 4.693641 124 H 5.998999 16.274642 6.141180 125 H 13.256781 10.988286 1.048726 126 H 11.749346 10.100028 1.469427 127 H 13.133326 10.075181 2.597110 128 H 15.348000 16.214950 3.234259 129 H 16.100397 16.661887 4.801386 130 H 14.323302 16.437226 4.702158 131 H 17.726137 14.592536 9.296900 132 H 17.141496 12.900726 9.403771 133 H 17.115491 13.963410 10.861192 134 H 10.380959 11.742071 12.559152 135 H 10.636728 13.029371 11.343681 136 H 11.546424 13.073668 12.892523 137 H 16.634422 11.448197 11.318935 138 H 17.133372 9.796728 11.830171 139 H 15.391618 10.237705 11.758958 140 H 15.349313 4.813126 7.928204 141 H 14.539036 3.525158 8.881129 142 H 16.149625 4.141366 9.395034 143 H 14.028447 4.492855 2.774716 144 H 15.472936 5.416083 2.238219 145 H 13.862160 6.208795 2.296625 146 H 17.765210 11.826778 5.164314 147 H 18.504412 10.267612 4.661506 148 H 17.474235 10.346903 6.136556 149 H 9.228492 6.652588 1.087560 150 H 9.208740 8.419585 1.426945 151 H 8.532924 7.274838 2.621995 152 H 12.767957 2.329347 3.217399 153 H 12.739301 1.409501 4.757238 154 H 13.455526 3.055675 4.715547 155 H 9.781687 1.883008 10.818998 156 H 10.106439 0.988539 9.298250 157 H 8.896404 2.315098 9.309513 158 H 12.240995 7.900335 11.411254 159 H 11.769795 7.080165 12.939500 160 H 11.224011 8.760549 12.603343 ---------------------------------------------------------------------- Energy is -20.842772791 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.785 4.544 Dihedral: 7 39 9 40 -5.070 -5.496 Dihedral: 40 9 31 10 5.484 5.258 Dihedral: 10 31 23 28 -4.951 -5.341 Dihedral: 28 23 12 14 5.137 4.829 Dihedral: 14 12 6 13 -4.893 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 362 -18979.0251828 -0.0000406 0.000985 0.017545 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623847Ha -20.4414371Ha 1.47E-02 338.2m 1 Ef -18978.616974Ha -20.4345644Ha 1.15E-02 338.3m 2 Ef -18978.624775Ha -20.4423653Ha 2.53E-03 338.3m 3 Ef -18978.624064Ha -20.4416536Ha 1.23E-03 338.4m 4 Ef -18978.623957Ha -20.4415469Ha 8.41E-04 338.4m 5 Ef -18978.623919Ha -20.4415089Ha 5.79E-04 338.5m 6 Ef -18978.623917Ha -20.4415074Ha 9.15E-05 338.5m 7 Ef -18978.623939Ha -20.4415286Ha 3.89E-05 338.6m 8 Ef -18978.623943Ha -20.4415329Ha 1.84E-05 338.6m 9 Ef -18978.623944Ha -20.4415344Ha 1.06E-05 338.7m 10 Ef -18978.623946Ha -20.4415355Ha 5.90E-06 338.7m 11 Ef -18978.623947Ha -20.4415365Ha 2.42E-06 338.8m 12 Ef -18978.623947Ha -20.4415370Ha 1.01E-06 338.8m 13 Ef -18978.623947Ha -20.4415371Ha 6.09E-07 338.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17019Ha -4.631eV Energy of Lowest Unoccupied Molecular Orbital: -0.11759Ha -3.200eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.591601 21.009467 17.663747 -0.000036 -0.000171 -0.000463 df S 14.142397 21.605016 21.517335 -0.000111 -0.000000 0.000143 df Au 15.864579 18.802373 8.777202 0.000326 0.000029 -0.000126 df S 13.666941 19.879358 4.882566 0.000255 -0.000252 0.000260 df Au 18.028307 24.270563 13.246743 0.000068 0.000272 -0.000182 df Au 21.863671 26.602675 16.079855 -0.000743 -0.000055 0.000061 df Au 13.675502 25.281076 10.412317 0.001162 -0.000112 -0.000191 df Au 14.684125 15.464076 13.206687 0.000088 0.000085 0.000274 df Au 10.717113 17.615593 15.962369 0.000689 -0.000977 0.000156 df Au 16.046335 11.178825 10.401059 -0.001038 0.000268 -0.000388 df Au 23.341883 22.519480 13.300093 -0.000267 -0.000158 -0.000270 df Au 27.305208 20.292847 15.896657 0.000171 0.001051 0.000063 df Au 21.994834 26.852692 10.703464 0.000672 -0.000203 -0.000196 df Au 27.057845 20.275195 10.512717 -0.000230 -0.000931 0.000264 df Au 13.520918 20.943513 13.189179 -0.000117 0.000144 -0.000401 df S 7.492850 15.799413 18.626609 0.000118 0.000217 -0.000108 df S 30.565132 19.691422 7.647671 0.000012 0.000109 -0.000095 df Au 23.997602 16.966042 13.297707 0.000141 -0.000119 0.000136 df Au 21.806413 19.769227 17.731693 -0.000152 0.000033 0.000234 df S 23.579481 21.546025 21.586828 0.000190 -0.000077 -0.000333 df Au 20.413176 21.622286 8.808312 0.000007 -0.000176 -0.000241 df S 22.487480 23.064372 4.966315 0.000336 0.000087 0.000269 df Au 24.050690 12.463809 16.083700 0.000641 0.000920 0.000059 df S 21.028627 30.768671 8.584510 -0.000431 -0.000178 -0.000148 df S 21.881008 30.145836 18.955285 -0.000341 -0.000054 0.000094 df Au 19.806984 13.252418 13.262564 0.000162 0.000121 0.000145 df S 27.112876 10.635603 18.932305 -0.000085 0.000237 0.000170 df Au 24.255050 12.272969 10.698253 -0.000909 -0.000435 -0.000107 df S 28.128021 11.206167 8.542351 -0.000056 0.000066 0.000045 df S 30.945858 18.576773 18.029373 -0.000255 -0.000518 -0.000631 df Au 15.860022 10.898976 15.776177 0.000545 -0.000572 0.000265 df S 12.559141 8.556711 17.876171 -0.000058 0.000128 -0.000151 df S 13.722244 8.457932 7.579476 -0.000153 0.000273 0.000475 df S 12.466145 28.673452 7.607626 -0.000305 0.000512 0.000341 df Au 18.123806 15.879882 17.701354 -0.000135 0.000395 0.000099 df S 18.723775 13.471130 21.571971 0.000049 -0.000029 0.000251 df Au 20.574650 16.265990 8.794776 -0.000141 0.000164 -0.000051 df S 20.764607 13.784573 4.914155 0.000128 -0.000092 -0.000237 df Au 13.440875 25.472642 15.799718 -0.001199 -0.000171 -0.000145 df Au 10.497917 17.577264 10.579951 -0.000136 0.001042 0.000509 df S 7.586523 14.802349 8.439082 -0.000070 -0.000024 0.000322 df S 13.096717 29.426413 18.037806 0.000348 -0.000146 -0.000113 df Au 9.974608 12.154888 18.116565 -0.000194 -0.000115 -0.000044 df Au 10.623532 11.581486 8.150249 0.000262 -0.000185 -0.000276 df Au 17.500179 29.841459 18.339200 0.000185 -0.000029 -0.000052 df Au 16.724167 29.767108 8.237256 0.000446 -0.000138 0.000226 df Au 29.087631 14.559886 18.315637 -0.000028 -0.000117 -0.000019 df Au 29.387674 15.445549 8.200607 0.000014 0.000334 0.000011 df Au 20.707721 9.914226 7.109679 0.000111 0.000128 0.000241 df S 20.781364 5.807276 8.836657 0.000031 -0.000049 0.000115 df Au 20.900003 6.308095 13.233918 -0.000119 -0.000014 -0.000122 df Au 20.007271 9.826316 19.375174 -0.000021 0.000076 -0.000018 df S 21.198472 5.906690 17.630205 0.000066 -0.000100 -0.000132 df Au 25.873478 24.925137 7.158527 -0.000244 -0.000012 -0.000155 df S 29.387929 27.043631 8.903952 0.000299 -0.000212 0.000391 df Au 28.808335 26.955984 13.294485 0.000194 -0.000070 -0.000356 df Au 26.140998 24.463268 19.417566 -0.000127 0.000051 0.000197 df S 28.936428 27.470178 17.695098 0.000207 -0.000148 0.000602 df Au 10.314130 21.861986 7.025078 0.000042 -0.000072 0.000230 df S 6.713461 23.871116 8.708009 0.000008 -0.000113 -0.000077 df Au 6.979218 23.411870 13.102475 -0.000012 -0.000118 -0.000097 df Au 10.367427 22.340043 19.277982 -0.000205 -0.000074 -0.000222 df S 6.405344 23.317302 17.494004 0.000227 -0.000530 -0.000011 df Au 18.907757 18.896246 13.246698 -0.000111 0.000249 0.000357 df C 7.234876 15.777335 5.118623 -0.000122 0.000076 -0.000466 df C 12.908149 5.803490 9.669429 0.000113 0.000617 -0.000582 df C 4.825243 15.532871 16.411583 0.000241 -0.000042 0.000218 df C 13.475879 8.066187 21.192474 -0.000128 0.000151 -0.000755 df C 5.864813 26.666252 18.250627 -0.000021 0.000190 0.000187 df C 4.016745 21.840517 7.896186 -0.000037 -0.000015 -0.000056 df C 15.498226 22.490747 3.516149 -0.000073 0.000225 -0.000027 df C 13.768384 18.428310 22.861030 -0.000070 -0.000381 0.000028 df C 12.175682 28.847873 21.339753 -0.000210 0.000008 0.000023 df C 23.032706 32.713484 16.910190 0.000187 0.000401 -0.000019 df C 22.090888 30.578660 5.283459 -0.000307 -0.000185 0.001178 df C 10.548791 30.672114 9.706330 0.000130 -0.000039 -0.000385 df C 23.792374 20.189326 3.524079 0.000134 -0.000288 -0.000058 df C 28.903532 30.406976 8.168002 0.000103 0.000267 -0.000159 df C 32.117015 26.312312 18.467851 -0.000298 0.000058 -0.000099 df C 21.011877 23.478453 22.904038 -0.000380 0.000398 0.000199 df C 30.940673 19.624267 21.348834 0.000258 0.000149 0.000368 df C 28.710129 8.332999 16.869400 -0.000154 -0.000064 0.000018 df C 27.434582 10.342489 5.245262 -0.000281 -0.000227 -0.000346 df C 33.311432 20.284688 9.698133 0.000179 0.000053 0.000050 df C 17.594045 14.022699 3.527489 -0.000262 -0.000005 -0.000172 df C 23.943314 4.551689 8.138790 -0.000179 0.000180 0.000104 df C 18.610923 3.717863 18.382783 -0.000021 0.000171 0.000184 df C 21.640878 14.709261 22.979024 -0.000335 -0.000046 -0.000166 df H 6.143551 14.300235 4.156244 -0.000004 -0.000138 0.000302 df H 9.073749 16.026020 4.205923 -0.000157 -0.000298 0.000079 df H 6.199720 17.570528 5.077958 0.000245 -0.000059 0.000094 df H 12.346476 6.457031 11.552326 0.000093 0.000171 0.000290 df H 14.600495 4.612141 9.814318 0.000130 -0.000173 -0.000043 df H 11.366218 4.734629 8.785018 -0.000022 -0.000342 -0.000046 df H 3.487501 14.146847 17.178672 -0.000011 0.000112 0.000008 df H 5.451431 14.961209 14.522669 0.000043 0.000125 -0.000184 df H 3.934145 17.403416 16.320640 -0.000071 -0.000001 0.000050 df H 14.991097 6.654166 21.233759 0.000032 -0.000141 -0.000052 df H 11.819535 7.355950 22.218236 0.000214 -0.000001 0.000243 df H 14.150196 9.820822 22.058158 0.000184 0.000147 0.000131 df H 5.651313 26.823152 20.307604 -0.000126 0.000202 0.000006 df H 4.104418 27.249377 17.322266 0.000145 0.000093 -0.000114 df H 7.434830 27.844432 17.589945 0.000225 0.000104 -0.000044 df H 4.279003 19.921120 8.625106 -0.000125 0.000163 0.000062 df H 3.830853 21.818469 5.830938 -0.000147 0.000035 0.000125 df H 2.320708 22.685142 8.738661 0.000106 -0.000177 -0.000026 df H 14.364386 23.354928 2.011607 0.000173 0.000043 0.000149 df H 17.237484 21.683319 2.727887 -0.000140 -0.000116 0.000134 df H 15.985305 23.908184 4.941915 -0.000081 0.000122 -0.000199 df H 15.587268 17.875827 23.687357 0.000005 0.000169 -0.000053 df H 13.224706 17.048092 21.417643 0.000039 -0.000191 0.000029 df H 12.314889 18.532105 24.336166 -0.000014 0.000057 -0.000019 df H 13.338843 27.378725 22.216485 -0.000133 0.000171 0.000302 df H 10.190768 28.259321 21.362512 0.000344 0.000069 0.000042 df H 12.396893 30.636281 22.365877 0.000051 -0.000151 -0.000164 df H 22.164126 32.635307 15.035057 0.000068 -0.000072 0.000632 df H 25.086568 32.484746 16.749670 -0.000306 0.000078 -0.000042 df H 22.587332 34.516954 17.828047 0.000176 -0.000489 -0.000340 df H 21.340306 32.229820 4.278401 0.000277 -0.000110 -0.000209 df H 21.433942 28.837574 4.377153 -0.000566 -0.000011 -0.000334 df H 24.161807 30.630882 5.264419 0.000191 0.000306 -0.000041 df H 8.656962 29.825790 9.761971 0.000040 -0.000124 -0.000159 df H 10.458040 32.573191 8.885271 -0.000071 -0.000224 0.000085 df H 11.342894 30.748772 11.615598 -0.000047 -0.000142 -0.000168 df H 25.057892 20.767087 1.986104 -0.000035 0.000071 -0.000405 df H 22.203774 19.092418 2.767961 0.000074 0.000014 -0.000024 df H 24.811898 19.037067 4.908701 -0.000084 -0.000139 0.000053 df H 29.008813 30.632467 6.108770 -0.000082 0.000123 -0.000177 df H 30.431538 31.480870 9.070423 0.000056 0.000330 0.000232 df H 27.072884 31.061129 8.880698 -0.000040 -0.000174 0.000132 df H 33.494250 27.578874 17.573465 0.000101 -0.000229 -0.000106 df H 32.389097 24.381639 17.772655 -0.000217 0.000049 -0.000203 df H 32.338345 26.388014 20.528461 -0.000035 0.000031 -0.000045 df H 19.620614 22.188118 23.737574 0.000210 -0.000068 -0.000130 df H 20.099926 24.619020 21.437900 0.000286 0.000093 -0.000083 df H 21.823366 24.706105 24.363383 -0.000007 -0.000032 -0.000221 df H 31.433423 21.636263 21.389742 -0.000074 0.000129 -0.000047 df H 32.378089 18.516678 22.354024 0.000031 -0.000120 0.000043 df H 29.085735 19.347644 22.222919 -0.000169 -0.000157 -0.000018 df H 29.015000 9.100923 14.971749 -0.000085 0.000041 0.000129 df H 27.479229 6.666828 16.769228 0.000007 0.000041 0.000107 df H 30.523014 7.829031 17.742687 0.000230 -0.000096 0.000034 df H 26.513949 8.488264 5.245668 -0.000004 0.000122 0.000062 df H 29.241942 10.237445 4.234555 -0.000298 0.000151 0.000065 df H 26.195924 11.730882 4.342163 0.000197 -0.000239 -0.000063 df H 33.569072 22.341456 9.775952 0.000243 0.000090 -0.000223 df H 34.967486 19.396279 8.822305 -0.000275 0.000168 -0.000228 df H 33.015834 19.539687 11.607051 -0.000044 0.000179 0.000222 df H 17.435807 12.574837 2.053790 0.000110 0.000064 0.000318 df H 17.397910 15.912970 2.699245 -0.000106 -0.000203 -0.000076 df H 16.124125 13.747121 4.956593 0.000245 -0.000161 -0.000125 df H 24.127595 4.407441 6.078406 0.000132 0.000076 0.000075 df H 24.072066 2.661473 8.983756 0.000052 -0.000156 0.000011 df H 25.424697 5.773486 8.914292 0.000232 -0.000035 -0.000077 df H 18.487121 3.564255 20.446577 -0.000127 0.000083 -0.000126 df H 19.101516 1.871362 17.574742 0.000112 -0.000052 0.000017 df H 16.812728 4.375475 17.593254 -0.000192 -0.000029 -0.000031 df H 23.132603 14.930904 21.561375 0.000150 -0.000020 -0.000088 df H 22.245425 13.380327 24.451466 -0.000256 -0.000339 0.000113 df H 21.214392 16.557283 23.818560 0.000264 0.000093 0.000242 df binding energy -20.8428104Ha -567.16197eV -13079.322kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.4561261Ha Electrostatic = 3.3684486Ha Exchange-correlation = 7.3402180Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4012732Ha ===================== Total DFT-D energy = -18979.0252204Ha Total Energy Binding E Time Iter Ef -18979.025220Ha -20.8428104Ha 339.1m 15 Df binding energy extrapolated to T=0K -20.8428104 Ha -567.16197 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 363 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.779897 11.117731 9.347252 2 S 7.483834 11.432882 11.386483 3 Au 8.395174 9.949787 4.644695 4 S 7.232234 10.519703 2.583743 5 Au 9.540169 12.843429 7.009874 6 Au 11.569757 14.077529 8.509093 7 Au 7.236764 13.378169 5.509961 8 Au 7.770504 8.183237 6.988678 9 Au 5.671252 9.321771 8.446922 10 Au 8.491355 5.915579 5.504003 11 Au 12.351993 11.916796 7.038106 12 Au 14.449294 10.738512 8.412149 13 Au 11.639165 14.209833 5.664029 14 Au 14.318395 10.729171 5.563090 15 Au 7.154962 11.082830 6.979413 16 S 3.965045 8.360689 9.856777 17 S 16.174371 10.420252 4.046973 18 Au 12.698984 8.978043 7.036843 19 Au 11.539457 10.461425 9.383208 20 S 12.477724 11.401666 11.423257 21 Au 10.802188 11.442021 4.661158 22 S 11.899862 12.205140 2.628061 23 Au 12.727077 6.595564 8.511128 24 S 11.127870 16.282080 4.542727 25 S 11.578931 15.952490 10.030705 26 Au 10.481405 7.012878 7.018247 27 S 14.347516 5.628119 10.018544 28 Au 12.835220 6.494575 5.661272 29 S 14.884708 5.930048 4.520418 30 S 16.375843 9.830405 9.540733 31 Au 8.392762 5.767490 8.348393 32 S 6.646011 4.528017 9.459662 33 S 7.261499 4.475745 4.010886 34 S 6.596800 15.173338 4.025782 35 Au 9.590705 8.403272 9.367153 36 S 9.908195 7.128615 11.415395 37 Au 10.887636 8.607591 4.653995 38 S 10.988157 7.294482 2.600459 39 Au 7.112605 13.479541 8.360851 40 Au 5.555259 9.301487 5.598669 41 S 4.014615 7.833066 4.465770 42 S 6.930484 15.571787 9.545196 43 Au 5.278335 6.432090 9.586873 44 Au 5.621731 6.128659 4.312926 45 Au 9.260696 15.791420 9.704686 46 Au 8.850048 15.752075 4.358968 47 Au 15.392511 7.704760 9.692218 48 Au 15.551287 8.173433 4.339574 49 Au 10.958054 5.246383 3.762280 50 S 10.997024 3.073078 4.676157 51 Au 11.059805 3.338100 7.003088 52 Au 10.587392 5.199863 10.252901 53 S 11.217748 3.125686 9.329503 54 Au 13.691655 13.189815 3.788129 55 S 15.551422 14.310873 4.711769 56 Au 15.244714 14.264492 7.035139 57 Au 13.833220 12.945404 10.275333 58 S 15.312498 14.536592 9.363843 59 Au 5.458003 11.568865 3.717511 60 S 3.552611 12.632051 4.608080 61 Au 3.693243 12.389028 6.933531 62 Au 5.486206 11.821842 10.201469 63 S 3.389562 12.338985 9.257428 64 Au 10.005554 9.999463 7.009850 65 C 3.828532 8.349006 2.708658 66 C 6.830698 3.071075 5.116841 67 C 2.553408 8.219641 8.684636 68 C 7.131128 4.268442 11.214574 69 C 3.103526 14.111173 9.657816 70 C 2.125570 11.557504 4.178481 71 C 8.201308 11.901591 1.860666 72 C 7.285915 9.751842 12.097536 73 C 6.443094 15.265637 11.292511 74 C 12.188383 17.311230 8.948487 75 C 11.689995 16.181530 2.795886 76 C 5.582180 16.230984 5.136369 77 C 12.590382 10.683731 1.864862 78 C 15.295090 16.090679 4.322320 79 C 16.995592 13.923876 9.772766 80 C 11.119006 12.424262 12.120295 81 C 16.373099 10.384715 11.297317 82 C 15.192746 4.409633 8.926902 83 C 14.517756 5.473009 2.775673 84 C 17.627651 10.734195 5.132031 85 C 9.310368 7.420493 1.866667 86 C 12.670256 2.408650 4.306862 87 C 9.848476 1.967408 9.727750 88 C 11.451860 7.783806 12.159976 89 H 3.251027 7.567359 2.199390 90 H 4.801621 8.480604 2.225679 91 H 3.280750 9.297923 2.687140 92 H 6.533474 3.416914 6.113228 93 H 7.726249 2.440640 5.193514 94 H 6.014744 2.505458 4.648831 95 H 1.845506 7.486189 9.090562 96 H 2.884773 7.917131 7.685066 97 H 2.081860 9.209491 8.636511 98 H 7.932947 3.521233 11.236421 99 H 6.254629 3.892601 11.757384 100 H 7.487961 5.196955 11.672675 101 H 2.990546 14.194201 10.746321 102 H 2.171965 14.419749 9.166548 103 H 3.934343 14.734639 9.308198 104 H 2.264351 10.541803 4.564210 105 H 2.027200 11.545837 3.085600 106 H 1.228066 12.004460 4.624300 107 H 7.601306 12.358896 1.064497 108 H 9.121684 11.474318 1.443536 109 H 8.459059 12.651666 2.615149 110 H 8.248427 9.459480 12.534810 111 H 6.998213 9.021462 11.333729 112 H 6.516758 9.806768 12.878145 113 H 7.058612 14.488197 11.756458 114 H 5.392722 14.954189 11.304555 115 H 6.560153 16.212022 11.835512 116 H 11.728750 17.269861 7.956210 117 H 13.275240 17.190187 8.863544 118 H 11.952701 18.265586 9.434196 119 H 11.292804 17.055286 2.264032 120 H 11.342354 15.260187 2.316290 121 H 12.785877 16.209165 2.785810 122 H 4.581067 15.783128 5.165813 123 H 5.534156 17.236991 4.701883 124 H 6.002401 16.271549 6.146710 125 H 13.260065 10.989469 1.051001 126 H 11.749731 10.103273 1.464742 127 H 13.129891 10.073982 2.597573 128 H 15.350803 16.210003 3.232622 129 H 16.103677 16.658959 4.799861 130 H 14.326353 16.436842 4.699463 131 H 17.724394 14.594112 9.299477 132 H 17.139572 12.902208 9.404884 133 H 17.112715 13.963936 10.863194 134 H 10.382782 11.741446 12.561383 135 H 10.636423 13.027824 11.344448 136 H 11.548428 13.073908 12.892547 137 H 16.633851 11.449417 11.318964 138 H 17.133747 9.798604 11.829240 139 H 15.391508 10.238332 11.759862 140 H 15.354077 4.816001 7.922708 141 H 14.541382 3.527933 8.873893 142 H 16.152083 4.142945 9.389026 143 H 14.030578 4.491796 2.775888 144 H 15.474169 5.417423 2.240830 145 H 13.862286 6.207716 2.297774 146 H 17.763988 11.822589 5.173211 147 H 18.503997 10.264069 4.668563 148 H 17.471227 10.339957 6.142187 149 H 9.226632 6.654317 1.086819 150 H 9.206577 8.420781 1.428379 151 H 8.532519 7.274663 2.622916 152 H 12.767773 2.332317 3.216554 153 H 12.738389 1.408391 4.753999 154 H 13.454170 3.055197 4.717240 155 H 9.782963 1.886122 10.819863 156 H 10.108087 0.990282 9.300153 157 H 8.896913 2.315402 9.309949 158 H 12.241247 7.901094 11.409788 159 H 11.771772 7.080564 12.939159 160 H 11.226173 8.761737 12.604239 ---------------------------------------------------------------------- Energy is -20.842810364 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.800 4.544 Dihedral: 7 39 9 40 -5.091 -5.496 Dihedral: 40 9 31 10 5.485 5.258 Dihedral: 10 31 23 28 -4.953 -5.341 Dihedral: 28 23 12 14 5.141 4.829 Dihedral: 14 12 6 13 -4.910 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 363 -18979.0252204 -0.0000376 0.001178 0.020189 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.623922Ha -20.4415123Ha 1.47E-02 339.2m 1 Ef -18978.617006Ha -20.4345964Ha 1.15E-02 339.2m 2 Ef -18978.624816Ha -20.4424062Ha 2.52E-03 339.3m 3 Ef -18978.624105Ha -20.4416952Ha 1.23E-03 339.3m 4 Ef -18978.623998Ha -20.4415883Ha 8.44E-04 339.4m 5 Ef -18978.623960Ha -20.4415498Ha 5.82E-04 339.4m 6 Ef -18978.623958Ha -20.4415475Ha 9.14E-05 339.5m 7 Ef -18978.623979Ha -20.4415685Ha 3.89E-05 339.5m 8 Ef -18978.623983Ha -20.4415728Ha 1.83E-05 339.6m 9 Ef -18978.623984Ha -20.4415743Ha 1.06E-05 339.6m 10 Ef -18978.623986Ha -20.4415755Ha 5.53E-06 339.7m 11 Ef -18978.623986Ha -20.4415764Ha 2.36E-06 339.7m 12 Ef -18978.623987Ha -20.4415770Ha 9.80E-07 339.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17018Ha -4.631eV Energy of Lowest Unoccupied Molecular Orbital: -0.11758Ha -3.199eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.593529 21.009453 17.663824 0.000078 -0.000198 -0.000539 df S 14.143136 21.602890 21.518954 -0.000060 -0.000085 0.000344 df Au 15.864285 18.804353 8.779989 0.000326 0.000058 -0.000077 df S 13.668279 19.882600 4.884755 0.000331 -0.000157 0.000224 df Au 18.025745 24.272048 13.244853 0.000006 0.000286 -0.000181 df Au 21.858292 26.605158 16.078684 -0.000785 -0.000040 0.000036 df Au 13.672747 25.281230 10.411995 0.001142 -0.000183 -0.000169 df Au 14.684641 15.463930 13.207764 0.000087 0.000133 0.000394 df Au 10.718781 17.616053 15.959534 0.000937 -0.000864 -0.000075 df Au 16.045630 11.176132 10.401999 -0.000964 0.000262 -0.000276 df Au 23.340669 22.522794 13.299625 -0.000446 -0.000010 -0.000259 df Au 27.305463 20.292482 15.893948 0.000224 0.001032 0.000036 df Au 21.994703 26.853575 10.701204 0.000760 -0.000202 -0.000274 df Au 27.059099 20.277641 10.510937 -0.000058 -0.000924 0.000148 df Au 13.518984 20.945128 13.189990 -0.000172 0.000089 -0.000371 df S 7.490471 15.797583 18.621193 0.000051 0.000190 0.000116 df S 30.571189 19.691242 7.651799 0.000215 0.000273 -0.000150 df Au 23.996416 16.966319 13.295349 0.000102 -0.000203 0.000159 df Au 21.808527 19.770170 17.729626 -0.000083 0.000081 0.000185 df S 23.577289 21.546201 21.587283 0.000083 -0.000070 -0.000273 df Au 20.415131 21.619624 8.809767 0.000105 -0.000197 -0.000225 df S 22.484419 23.062585 4.966424 0.000154 -0.000079 0.000237 df Au 24.051536 12.464698 16.081727 0.000615 0.000936 0.000036 df S 21.029613 30.768154 8.580931 -0.000164 -0.000103 -0.000180 df S 21.882107 30.151817 18.950792 -0.000210 0.000046 0.000149 df Au 19.806261 13.251658 13.263874 0.000079 0.000089 0.000302 df S 27.116827 10.633359 18.923859 -0.000195 0.000048 0.000145 df Au 24.254333 12.271568 10.696921 -0.000746 -0.000507 -0.000200 df S 28.127311 11.207079 8.544584 -0.000124 0.000147 0.000045 df S 30.944769 18.577493 18.030426 -0.000312 -0.000656 -0.000579 df Au 15.860672 10.897700 15.774958 0.000640 -0.000518 0.000131 df S 12.561075 8.555453 17.877900 -0.000056 -0.000012 -0.000217 df S 13.719957 8.450780 7.582266 -0.000220 0.000296 0.000292 df S 12.461889 28.677741 7.612227 -0.000236 0.000375 0.000199 df Au 18.123909 15.878944 17.701426 -0.000164 0.000307 0.000030 df S 18.724789 13.473470 21.574363 -0.000026 -0.000014 0.000293 df Au 20.573471 16.264376 8.795335 -0.000121 0.000191 -0.000050 df S 20.761931 13.784502 4.913021 0.000104 -0.000156 -0.000260 df Au 13.440345 25.475486 15.800132 -0.001226 -0.000140 -0.000146 df Au 10.497207 17.576776 10.578390 -0.000199 0.001037 0.000534 df S 7.588614 14.801023 8.434077 -0.000171 -0.000042 0.000338 df S 13.096331 29.428263 18.040751 0.000273 -0.000180 0.000094 df Au 9.977511 12.155825 18.114822 -0.000166 -0.000052 -0.000027 df Au 10.623240 11.576903 8.146915 0.000284 -0.000252 -0.000323 df Au 17.500190 29.844540 18.340045 0.000171 -0.000039 -0.000020 df Au 16.721633 29.770974 8.234806 0.000311 -0.000105 0.000138 df Au 29.090925 14.560029 18.313269 0.000108 0.000044 -0.000055 df Au 29.386490 15.446096 8.206059 -0.000030 0.000219 0.000139 df Au 20.707529 9.913748 7.107472 0.000181 0.000188 0.000181 df S 20.779761 5.806353 8.835565 0.000086 -0.000134 0.000102 df Au 20.896934 6.309066 13.232971 -0.000144 -0.000009 -0.000005 df Au 20.006531 9.829870 19.374270 -0.000062 0.000171 -0.000026 df S 21.197781 5.909572 17.628152 0.000049 -0.000174 -0.000235 df Au 25.871175 24.923839 7.158966 -0.000177 0.000010 -0.000119 df S 29.385115 27.040871 8.906310 0.000199 -0.000092 0.000442 df Au 28.805301 26.955039 13.296217 0.000190 -0.000113 -0.000414 df Au 26.139147 24.462340 19.416467 -0.000079 0.000074 0.000132 df S 28.933590 27.470704 17.696875 0.000111 -0.000164 0.000639 df Au 10.314030 21.864921 7.025034 0.000026 -0.000027 0.000186 df S 6.714027 23.873523 8.709348 0.000104 -0.000039 -0.000039 df Au 6.979779 23.412266 13.103321 -0.000039 -0.000156 -0.000012 df Au 10.369576 22.340902 19.277494 -0.000160 -0.000023 -0.000232 df S 6.406446 23.316588 17.493481 0.000219 -0.000435 -0.000159 df Au 18.906698 18.897089 13.248271 -0.000185 0.000269 0.000435 df C 7.240299 15.777529 5.114137 -0.000054 -0.000199 -0.000078 df C 12.904446 5.800998 9.679218 0.000105 0.000403 -0.000407 df C 4.826294 15.527950 16.401085 0.000196 0.000020 0.000038 df C 13.476416 8.066993 21.195477 -0.000260 0.000246 -0.000685 df C 5.863550 26.664042 18.252647 -0.000054 0.000144 0.000041 df C 4.016965 21.842283 7.896932 -0.000237 -0.000121 0.000029 df C 15.497498 22.494267 3.517495 0.000112 0.000244 -0.000068 df C 13.767231 18.425681 22.858632 -0.000048 -0.000017 -0.000137 df C 12.178189 28.846776 21.341576 -0.000270 -0.000073 -0.000131 df C 23.028592 32.714209 16.897422 0.000072 0.000154 0.000124 df C 22.091112 30.572825 5.280416 -0.000454 -0.000329 0.000894 df C 10.550323 30.675791 9.719486 0.000046 -0.000053 -0.000145 df C 23.792577 20.190002 3.524524 0.000143 0.000017 0.000095 df C 28.906214 30.403436 8.165976 0.000146 0.000372 -0.000039 df C 32.115141 26.313805 18.470934 0.000039 -0.000002 -0.000125 df C 21.011548 23.480658 22.904335 -0.000329 0.000342 0.000199 df C 30.937896 19.625591 21.349469 0.000146 0.000142 0.000481 df C 28.714463 8.335894 16.856890 -0.000279 0.000057 0.000214 df C 27.435469 10.344666 5.247053 -0.000216 -0.000023 -0.000373 df C 33.310650 20.277633 9.711557 -0.000327 0.000022 -0.000134 df C 17.590099 14.022674 3.529437 -0.000171 0.000032 -0.000111 df C 23.942335 4.552338 8.138615 -0.000082 0.000137 0.000209 df C 18.611039 3.721267 18.383684 0.000076 0.000121 0.000060 df C 21.644873 14.710110 22.977102 -0.000437 -0.000161 -0.000234 df H 6.148201 14.301482 4.149676 -0.000115 -0.000256 0.000191 df H 9.079718 16.026870 4.200382 0.000096 -0.000203 -0.000157 df H 6.205394 17.572148 5.072313 0.000072 0.000255 0.000022 df H 12.341188 6.459762 11.559390 0.000175 0.000146 0.000212 df H 14.596728 4.611398 9.828894 -0.000083 -0.000049 -0.000055 df H 11.364725 4.729077 8.795474 0.000097 -0.000315 -0.000035 df H 3.487452 14.143394 17.168767 -0.000004 0.000142 0.000025 df H 5.453023 14.954648 14.513025 -0.000088 0.000178 -0.000184 df H 3.935563 17.398025 16.307239 -0.000000 -0.000161 0.000045 df H 14.989446 6.651493 21.237595 0.000246 -0.000276 -0.000098 df H 11.817169 7.361036 22.220024 0.000073 -0.000011 0.000223 df H 14.154803 9.820805 22.060556 0.000274 0.000228 0.000213 df H 5.649536 26.819455 20.309748 -0.000114 0.000238 0.000010 df H 4.103361 27.248188 17.324911 0.000183 0.000110 -0.000053 df H 7.433548 27.843192 17.594606 0.000172 0.000027 0.000037 df H 4.279643 19.922860 8.625476 -0.000113 0.000173 0.000061 df H 3.833309 21.821295 5.831326 -0.000072 0.000060 0.000055 df H 2.321447 22.687490 8.739391 0.000178 -0.000162 -0.000010 df H 14.361325 23.356481 2.013961 0.000184 -0.000042 0.000232 df H 17.235600 21.687370 2.727937 -0.000351 -0.000071 0.000204 df H 15.984004 23.912251 4.942473 -0.000140 0.000059 -0.000255 df H 15.585960 17.874721 23.687729 0.000171 0.000205 0.000040 df H 13.225755 17.043803 21.414540 -0.000089 -0.000477 -0.000140 df H 12.311964 18.526535 24.333193 -0.000139 0.000003 0.000140 df H 13.343055 27.377683 22.214903 -0.000195 0.000342 0.000197 df H 10.193903 28.257200 21.366171 0.000446 0.000062 0.000033 df H 12.401273 30.633356 22.370652 0.000123 -0.000164 -0.000111 df H 22.160303 32.631499 15.021582 0.000058 -0.000007 0.000397 df H 25.082850 32.486542 16.736213 -0.000221 0.000020 -0.000063 df H 22.582165 34.520240 17.810860 0.000118 -0.000360 -0.000260 df H 21.346990 32.226818 4.277253 0.000468 -0.000291 0.000054 df H 21.429559 28.834082 4.374562 -0.000488 0.000150 -0.000223 df H 24.161707 30.620376 5.262362 0.000029 0.000382 -0.000014 df H 8.656938 29.832883 9.776434 0.000012 -0.000090 -0.000118 df H 10.461957 32.578750 8.901104 -0.000094 -0.000061 -0.000100 df H 11.348078 30.744722 11.627563 -0.000056 -0.000234 -0.000108 df H 25.064177 20.767221 1.991025 0.000035 0.000003 -0.000473 df H 22.205081 19.095920 2.760912 -0.000047 0.000007 -0.000090 df H 24.806933 19.034189 4.910449 -0.000004 -0.000211 0.000091 df H 29.011925 30.624771 6.106301 -0.000147 0.000066 -0.000190 df H 30.435259 31.475703 9.067754 -0.000013 0.000235 0.000219 df H 27.076256 31.060903 8.876103 0.000092 -0.000239 0.000048 df H 33.491589 27.582194 17.579182 -0.000020 -0.000309 -0.000031 df H 32.387249 24.384343 17.773890 -0.000299 0.000191 -0.000155 df H 32.333667 26.387431 20.531683 -0.000080 0.000023 -0.000113 df H 19.620241 22.190925 23.738938 0.000206 -0.000115 -0.000149 df H 20.098993 24.620480 21.437564 0.000224 0.000116 -0.000175 df H 21.824926 24.708713 24.362865 0.000083 0.000040 -0.000116 df H 31.431558 21.636870 21.390951 -0.000037 -0.000054 0.000013 df H 32.375886 18.519665 22.354292 -0.000091 0.000074 -0.000080 df H 29.083790 19.348888 22.223914 0.000018 -0.000124 -0.000071 df H 29.020760 9.104648 14.959183 0.000060 0.000020 -0.000054 df H 27.482916 6.670230 16.755522 -0.000062 0.000086 0.000165 df H 30.528124 7.830278 17.728164 0.000326 -0.000101 -0.000028 df H 26.518532 8.488141 5.246947 -0.000052 -0.000024 0.000079 df H 29.242948 10.243221 4.236441 -0.000320 0.000136 0.000102 df H 26.193703 11.730892 4.345088 0.000188 -0.000262 -0.000040 df H 33.568888 22.334662 9.796141 0.000279 0.000296 -0.000251 df H 34.969929 19.391679 8.837142 -0.000035 0.000039 -0.000323 df H 33.012005 19.525767 11.618285 -0.000004 0.000024 0.000490 df H 17.432044 12.576319 2.053678 0.000139 -0.000020 0.000215 df H 17.391081 15.914006 2.703605 -0.000151 -0.000117 -0.000131 df H 16.121822 13.744070 4.960100 0.000190 -0.000160 -0.000025 df H 24.126190 4.412101 6.077848 0.000031 0.000110 0.000035 df H 24.071367 2.660685 8.980037 0.000047 -0.000136 -0.000018 df H 25.422078 5.774057 8.916977 0.000167 -0.000026 -0.000066 df H 18.489132 3.568967 20.447979 -0.000111 0.000088 -0.000027 df H 19.099812 1.874169 17.576380 0.000061 -0.000001 0.000046 df H 16.812186 4.378860 17.595336 -0.000216 -0.000020 -0.000059 df H 23.134353 14.931612 21.556175 0.000297 -0.000013 -0.000266 df H 22.251824 13.380381 24.448543 -0.000196 -0.000430 0.000245 df H 21.220190 16.558425 23.818581 0.000197 0.000287 0.000363 df binding energy -20.8428495Ha -567.16303eV -13079.347kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.4632201Ha Electrostatic = 3.3759304Ha Exchange-correlation = 7.3397904Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4012725Ha ===================== Total DFT-D energy = -18979.0252596Ha Total Energy Binding E Time Iter Ef -18979.025260Ha -20.8428495Ha 340.0m 14 Df binding energy extrapolated to T=0K -20.8428495 Ha -567.16303 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 364 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.780917 11.117724 9.347293 2 S 7.484225 11.431757 11.387340 3 Au 8.395018 9.950835 4.646170 4 S 7.232942 10.521419 2.584901 5 Au 9.538813 12.844215 7.008874 6 Au 11.566910 14.078843 8.508473 7 Au 7.235306 13.378251 5.509790 8 Au 7.770777 8.183159 6.989248 9 Au 5.672135 9.322014 8.445421 10 Au 8.490982 5.914155 5.504501 11 Au 12.351350 11.918549 7.037858 12 Au 14.449429 10.738319 8.410715 13 Au 11.639096 14.210300 5.662833 14 Au 14.319059 10.730465 5.562148 15 Au 7.153938 11.083684 6.979842 16 S 3.963786 8.359721 9.853911 17 S 16.177576 10.420157 4.049158 18 Au 12.698356 8.978189 7.035596 19 Au 11.540575 10.461924 9.382114 20 S 12.476564 11.401758 11.423498 21 Au 10.803222 11.440612 4.661928 22 S 11.898242 12.204194 2.628119 23 Au 12.727525 6.596034 8.510084 24 S 11.128392 16.281806 4.540833 25 S 11.579512 15.955654 10.028327 26 Au 10.481022 7.012475 7.018940 27 S 14.349607 5.626931 10.014075 28 Au 12.834840 6.493834 5.660567 29 S 14.884332 5.930531 4.521599 30 S 16.375267 9.830786 9.541291 31 Au 8.393106 5.766815 8.347748 32 S 6.647035 4.527351 9.460577 33 S 7.260289 4.471960 4.012362 34 S 6.594548 15.175607 4.028217 35 Au 9.590759 8.402775 9.367191 36 S 9.908732 7.129853 11.416661 37 Au 10.887012 8.606737 4.654291 38 S 10.986741 7.294444 2.599859 39 Au 7.112324 13.481047 8.361070 40 Au 5.554883 9.301229 5.597843 41 S 4.015721 7.832364 4.463121 42 S 6.930280 15.572766 9.546754 43 Au 5.279871 6.432586 9.585951 44 Au 5.621576 6.126233 4.311162 45 Au 9.260702 15.793051 9.705134 46 Au 8.848707 15.754121 4.357672 47 Au 15.394254 7.704836 9.690965 48 Au 15.550661 8.173722 4.342460 49 Au 10.957952 5.246130 3.761112 50 S 10.996176 3.072590 4.675580 51 Au 11.058181 3.338614 7.002587 52 Au 10.587000 5.201743 10.252422 53 S 11.217383 3.127211 9.328416 54 Au 13.690436 13.189128 3.788362 55 S 15.549933 14.309413 4.713016 56 Au 15.243109 14.263993 7.036055 57 Au 13.832241 12.944913 10.274752 58 S 15.310997 14.536870 9.364783 59 Au 5.457950 11.570418 3.717488 60 S 3.552910 12.633324 4.608789 61 Au 3.693540 12.389238 6.933979 62 Au 5.487343 11.822296 10.201211 63 S 3.390145 12.338607 9.257151 64 Au 10.004994 9.999909 7.010683 65 C 3.831401 8.349109 2.706285 66 C 6.828739 3.069756 5.122022 67 C 2.553965 8.217037 8.679081 68 C 7.131412 4.268869 11.216163 69 C 3.102857 14.110003 9.658885 70 C 2.125686 11.558439 4.178876 71 C 8.200923 11.903453 1.861378 72 C 7.285305 9.750450 12.096267 73 C 6.444420 15.265057 11.293475 74 C 12.186206 17.311614 8.941731 75 C 11.690113 16.178442 2.794276 76 C 5.582990 16.232929 5.143330 77 C 12.590490 10.684089 1.865098 78 C 15.296509 16.088805 4.321248 79 C 16.994601 13.924666 9.774397 80 C 11.118833 12.425429 12.120452 81 C 16.371630 10.385416 11.297652 82 C 15.195040 4.411165 8.920282 83 C 14.518225 5.474161 2.776621 84 C 17.627237 10.730461 5.139134 85 C 9.308280 7.420480 1.867698 86 C 12.669738 2.408994 4.306769 87 C 9.848538 1.969210 9.728226 88 C 11.453973 7.784255 12.158959 89 H 3.253488 7.568019 2.195914 90 H 4.804780 8.481055 2.222747 91 H 3.283753 9.298780 2.684152 92 H 6.530676 3.418359 6.116966 93 H 7.724256 2.440247 5.201227 94 H 6.013954 2.502520 4.654364 95 H 1.845480 7.484362 9.085320 96 H 2.885616 7.913659 7.679962 97 H 2.082610 9.206638 8.629419 98 H 7.932073 3.519818 11.238451 99 H 6.253376 3.895293 11.758330 100 H 7.490399 5.196946 11.673943 101 H 2.989605 14.192244 10.747456 102 H 2.171405 14.419120 9.167948 103 H 3.933664 14.733983 9.310664 104 H 2.264689 10.542723 4.564405 105 H 2.028500 11.547332 3.085805 106 H 1.228457 12.005703 4.624687 107 H 7.599686 12.359717 1.065742 108 H 9.120687 11.476462 1.443562 109 H 8.458371 12.653818 2.615444 110 H 8.247735 9.458895 12.535007 111 H 6.998768 9.019192 11.332086 112 H 6.515211 9.803820 12.876571 113 H 7.060841 14.487646 11.755621 114 H 5.394381 14.953067 11.306491 115 H 6.562471 16.210474 11.838039 116 H 11.726727 17.267845 7.949079 117 H 13.273273 17.191138 8.856422 118 H 11.949967 18.267324 9.425101 119 H 11.296341 17.053698 2.263425 120 H 11.340034 15.258339 2.314919 121 H 12.785825 16.203605 2.784722 122 H 4.581054 15.786882 5.173466 123 H 5.536229 17.239932 4.710261 124 H 6.005144 16.269406 6.153041 125 H 13.263391 10.989540 1.053605 126 H 11.750423 10.105126 1.461012 127 H 13.127264 10.072459 2.598498 128 H 15.352449 16.205931 3.231316 129 H 16.105646 16.656225 4.798449 130 H 14.328138 16.436722 4.697031 131 H 17.722986 14.595869 9.302502 132 H 17.138594 12.903639 9.405537 133 H 17.110240 13.963627 10.864899 134 H 10.382584 11.742932 12.562105 135 H 10.635929 13.028597 11.344270 136 H 11.549253 13.075288 12.892273 137 H 16.632864 11.449738 11.319604 138 H 17.132581 9.800185 11.829382 139 H 15.390479 10.238991 11.760389 140 H 15.357125 4.817972 7.916059 141 H 14.543333 3.529734 8.866640 142 H 16.154788 4.143605 9.381340 143 H 14.033003 4.491731 2.776565 144 H 15.474702 5.420479 2.241828 145 H 13.861111 6.207721 2.299322 146 H 17.763890 11.818994 5.183895 147 H 18.505289 10.261635 4.676414 148 H 17.469201 10.332591 6.148132 149 H 9.224640 6.655102 1.086760 150 H 9.202964 8.421329 1.430686 151 H 8.531301 7.273049 2.624772 152 H 12.767030 2.334783 3.216259 153 H 12.738019 1.407974 4.752031 154 H 13.452785 3.055500 4.718661 155 H 9.784027 1.888616 10.820604 156 H 10.107185 0.991767 9.301020 157 H 8.896626 2.317193 9.311051 158 H 12.242172 7.901469 11.407037 159 H 11.775158 7.080593 12.937612 160 H 11.229241 8.762341 12.604250 ---------------------------------------------------------------------- Energy is -20.842849512 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.800 4.544 Dihedral: 7 39 9 40 -5.099 -5.496 Dihedral: 40 9 31 10 5.493 5.258 Dihedral: 10 31 23 28 -4.963 -5.341 Dihedral: 28 23 12 14 5.138 4.829 Dihedral: 14 12 6 13 -4.914 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 364 -18979.0252596 -0.0000391 0.000894 0.013676 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624044Ha -20.4416338Ha 1.47E-02 340.1m 1 Ef -18978.617094Ha -20.4346836Ha 1.15E-02 340.2m 2 Ef -18978.624908Ha -20.4424975Ha 2.53E-03 340.2m 3 Ef -18978.624189Ha -20.4417785Ha 1.22E-03 340.3m 4 Ef -18978.624082Ha -20.4416724Ha 8.42E-04 340.3m 5 Ef -18978.624044Ha -20.4416342Ha 5.82E-04 340.4m 6 Ef -18978.624042Ha -20.4416321Ha 9.14E-05 340.4m 7 Ef -18978.624063Ha -20.4416532Ha 3.89E-05 340.5m 8 Ef -18978.624068Ha -20.4416575Ha 1.84E-05 340.5m 9 Ef -18978.624069Ha -20.4416590Ha 1.06E-05 340.6m 10 Ef -18978.624070Ha -20.4416601Ha 5.82E-06 340.6m 11 Ef -18978.624071Ha -20.4416611Ha 2.40E-06 340.7m 12 Ef -18978.624072Ha -20.4416616Ha 1.00E-06 340.7m 13 Ef -18978.624072Ha -20.4416618Ha 6.08E-07 340.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17015Ha -4.630eV Energy of Lowest Unoccupied Molecular Orbital: -0.11756Ha -3.199eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.595613 21.008956 17.664891 0.000126 -0.000183 -0.000510 df S 14.144086 21.602260 21.519514 -0.000018 -0.000162 0.000427 df Au 15.863418 18.805875 8.783318 0.000316 0.000083 0.000015 df S 13.668220 19.884930 4.887058 0.000368 0.000054 0.000138 df Au 18.023250 24.272483 13.244082 -0.000081 0.000290 -0.000147 df Au 21.853701 26.608454 16.076590 -0.000813 0.000006 0.000000 df Au 13.669575 25.282075 10.412264 0.001087 -0.000173 -0.000187 df Au 14.684320 15.463357 13.208914 0.000091 0.000151 0.000484 df Au 10.718989 17.615561 15.956910 0.001088 -0.000808 -0.000242 df Au 16.045642 11.173665 10.403896 -0.000827 0.000317 -0.000071 df Au 23.340652 22.526141 13.299533 -0.000535 0.000107 -0.000212 df Au 27.305843 20.292473 15.890856 0.000165 0.001048 -0.000044 df Au 21.994231 26.854623 10.699121 0.000835 -0.000191 -0.000330 df Au 27.060967 20.280331 10.508613 0.000167 -0.000912 -0.000009 df Au 13.517061 20.946407 13.191784 -0.000190 0.000055 -0.000309 df S 7.489588 15.795548 18.618357 -0.000013 0.000155 0.000242 df S 30.574850 19.689856 7.653736 0.000333 0.000428 -0.000108 df Au 23.995589 16.967050 13.292976 0.000060 -0.000236 0.000184 df Au 21.810464 19.769604 17.727186 -0.000026 0.000112 0.000109 df S 23.576330 21.545408 21.587583 -0.000104 0.000022 -0.000099 df Au 20.416724 21.617442 8.811972 0.000200 -0.000220 -0.000187 df S 22.481247 23.062198 4.967229 -0.000007 -0.000261 0.000156 df Au 24.053315 12.465185 16.079421 0.000658 0.000910 0.000048 df S 21.030963 30.768806 8.578518 0.000125 -0.000012 -0.000107 df S 21.882882 30.155910 18.947475 0.000030 0.000241 0.000096 df Au 19.805800 13.250388 13.264583 -0.000057 0.000035 0.000377 df S 27.119911 10.632429 18.916869 -0.000271 -0.000224 0.000004 df Au 24.254246 12.269895 10.695790 -0.000568 -0.000582 -0.000288 df S 28.127548 11.206962 8.548054 -0.000210 0.000233 -0.000020 df S 30.945813 18.579386 18.030713 -0.000245 -0.000628 -0.000312 df Au 15.861118 10.895813 15.774001 0.000716 -0.000474 0.000005 df S 12.562029 8.553299 17.878462 -0.000089 -0.000122 -0.000292 df S 13.718371 8.445968 7.583656 -0.000215 0.000175 0.000117 df S 12.459387 28.680032 7.614448 -0.000119 0.000206 0.000082 df Au 18.123201 15.876539 17.701476 -0.000198 0.000169 0.000014 df S 18.724730 13.474604 21.576296 -0.000139 0.000032 0.000269 df Au 20.573294 16.263185 8.795974 -0.000077 0.000202 -0.000047 df S 20.760596 13.784536 4.912788 0.000051 -0.000157 -0.000264 df Au 13.440611 25.478507 15.800803 -0.001222 -0.000152 -0.000149 df Au 10.495739 17.576043 10.576332 -0.000322 0.000969 0.000464 df S 7.589060 14.799948 8.430707 -0.000193 -0.000045 0.000260 df S 13.095033 29.431711 18.042247 0.000168 -0.000173 0.000293 df Au 9.980291 12.155920 18.114205 -0.000140 0.000012 0.000000 df Au 10.621536 11.573631 8.144461 0.000185 -0.000229 -0.000325 df Au 17.499339 29.847834 18.341762 0.000123 -0.000043 0.000025 df Au 16.719387 29.775131 8.230976 0.000074 -0.000071 0.000037 df Au 29.094673 14.560729 18.311049 0.000197 0.000113 -0.000076 df Au 29.385349 15.445401 8.210556 -0.000075 0.000094 0.000236 df Au 20.706908 9.912473 7.104969 0.000222 0.000202 0.000093 df S 20.777585 5.805010 8.834742 0.000104 -0.000200 0.000085 df Au 20.895339 6.308468 13.232551 -0.000144 -0.000036 0.000101 df Au 20.006340 9.832196 19.373902 -0.000074 0.000235 -0.000031 df S 21.198246 5.911656 17.627069 0.000012 -0.000186 -0.000280 df Au 25.870361 24.922089 7.159655 -0.000012 0.000030 -0.000058 df S 29.383293 27.037565 8.908369 0.000081 0.000028 0.000342 df Au 28.802637 26.954414 13.298643 0.000166 -0.000129 -0.000262 df Au 26.137815 24.461414 19.415159 -0.000025 0.000069 0.000077 df S 28.930783 27.472263 17.697741 -0.000020 -0.000092 0.000482 df Au 10.313957 21.868557 7.024633 0.000069 -0.000012 0.000104 df S 6.714273 23.877234 8.710024 0.000139 0.000039 -0.000000 df Au 6.980121 23.413636 13.103443 -0.000060 -0.000178 0.000055 df Au 10.371725 22.341817 19.276828 -0.000033 0.000009 -0.000186 df S 6.406965 23.315847 17.492344 0.000130 -0.000211 -0.000259 df Au 18.905616 18.896711 13.249111 -0.000242 0.000252 0.000414 df C 7.242388 15.778793 5.112390 0.000014 -0.000455 0.000451 df C 12.901329 5.798904 9.684815 0.000012 0.000088 -0.000023 df C 4.827141 15.523726 16.395772 0.000163 0.000072 -0.000186 df C 13.476640 8.065433 21.197306 -0.000188 0.000305 -0.000300 df C 5.861205 26.660762 18.254713 0.000011 0.000011 -0.000082 df C 4.017430 21.845236 7.896634 -0.000259 -0.000139 0.000037 df C 15.496678 22.494526 3.517720 0.000237 0.000137 0.000009 df C 13.767253 18.425434 22.857897 -0.000057 0.000202 -0.000279 df C 12.178192 28.846999 21.341612 -0.000191 -0.000064 -0.000274 df C 23.024774 32.714546 16.889542 -0.000131 -0.000217 0.000211 df C 22.093317 30.570475 5.277846 -0.000420 -0.000433 0.000404 df C 10.551988 30.679030 9.727278 -0.000022 -0.000037 0.000174 df C 23.791322 20.192289 3.524465 0.000146 0.000256 0.000226 df C 28.909270 30.398885 8.163906 0.000152 0.000337 0.000038 df C 32.113649 26.316633 18.474200 0.000285 -0.000091 -0.000066 df C 21.012402 23.479569 22.905130 -0.000183 0.000153 0.000030 df C 30.937076 19.627881 21.347981 0.000020 0.000054 0.000296 df C 28.718354 8.338415 16.849073 -0.000208 0.000229 0.000355 df C 27.437460 10.345351 5.250889 -0.000091 0.000160 -0.000237 df C 33.309641 20.271040 9.719356 -0.000720 0.000057 -0.000170 df C 17.588752 14.024388 3.530416 -0.000025 0.000123 0.000038 df C 23.940289 4.551395 8.137550 0.000087 0.000035 0.000273 df C 18.613121 3.722350 18.384932 0.000108 0.000008 -0.000115 df C 21.646700 14.711469 22.976695 -0.000273 -0.000153 -0.000171 df H 6.149371 14.303962 4.145261 -0.000262 -0.000425 0.000038 df H 9.082252 16.029172 4.197265 0.000394 -0.000119 -0.000379 df H 6.207455 17.574813 5.070358 -0.000125 0.000602 -0.000042 df H 12.336381 6.461475 11.561803 0.000295 0.000057 -0.000138 df H 14.593909 4.611864 9.837495 -0.000312 0.000177 -0.000107 df H 11.363526 4.726047 8.800671 0.000274 -0.000158 0.000032 df H 3.487840 14.140462 17.164660 0.000040 0.000154 0.000028 df H 5.453430 14.948706 14.508660 -0.000226 0.000250 -0.000055 df H 3.937606 17.393735 16.299712 0.000103 -0.000300 0.000040 df H 14.988501 6.648983 21.238776 0.000245 -0.000182 -0.000168 df H 11.815161 7.361800 22.219325 0.000037 0.000031 0.000090 df H 14.157064 9.818373 22.061202 0.000273 0.000057 0.000113 df H 5.647396 26.813329 20.312003 -0.000076 0.000226 -0.000021 df H 4.100487 27.245990 17.328296 0.000122 0.000148 -0.000045 df H 7.430726 27.841625 17.599648 0.000121 -0.000058 0.000132 df H 4.280740 19.925025 8.624042 -0.000082 0.000023 0.000098 df H 3.835874 21.825921 5.830547 0.000004 0.000078 -0.000056 df H 2.321667 22.690475 8.739578 0.000084 -0.000065 0.000087 df H 14.358143 23.354728 2.014630 0.000094 -0.000091 0.000216 df H 17.233613 21.687165 2.727073 -0.000461 -0.000034 0.000255 df H 15.984189 23.913467 4.941171 -0.000157 0.000006 -0.000275 df H 15.586041 17.876321 23.688739 0.000248 0.000244 0.000078 df H 13.227364 17.041581 21.414555 -0.000154 -0.000616 -0.000164 df H 12.311097 18.524376 24.332161 -0.000192 -0.000060 0.000207 df H 13.345353 27.377973 22.211748 -0.000158 0.000367 0.000105 df H 10.194246 28.255202 21.366091 0.000346 0.000014 -0.000009 df H 12.400566 30.632494 22.373288 0.000166 -0.000087 -0.000062 df H 22.157738 32.629529 15.012661 0.000058 0.000049 0.000218 df H 25.079667 32.487528 16.728805 -0.000073 -0.000089 -0.000062 df H 22.576698 34.522201 17.800734 0.000013 -0.000164 -0.000116 df H 21.354053 32.227622 4.277679 0.000536 -0.000355 0.000298 df H 21.428834 28.833267 4.372844 -0.000361 0.000275 -0.000058 df H 24.163292 30.612797 5.263249 -0.000222 0.000354 0.000078 df H 8.657566 29.838642 9.785956 0.000019 -0.000060 -0.000072 df H 10.465521 32.583043 8.909969 -0.000109 0.000082 -0.000242 df H 11.352736 30.742689 11.633884 -0.000109 -0.000324 -0.000183 df H 25.067970 20.769382 1.995098 0.000090 -0.000074 -0.000444 df H 22.204696 19.100610 2.755081 -0.000125 0.000020 -0.000105 df H 24.802072 19.033457 4.910414 0.000030 -0.000199 0.000026 df H 29.016049 30.615774 6.104000 -0.000184 -0.000004 -0.000124 df H 30.439527 31.470325 9.064392 -0.000015 0.000201 0.000199 df H 27.079766 31.060407 8.870885 0.000146 -0.000252 -0.000021 df H 33.489048 27.587010 17.583793 -0.000056 -0.000261 -0.000028 df H 32.386326 24.387405 17.776843 -0.000347 0.000170 -0.000136 df H 32.329681 26.389946 20.535157 -0.000095 0.000016 -0.000124 df H 19.621586 22.189846 23.740905 0.000185 -0.000147 -0.000159 df H 20.097728 24.619056 21.439105 0.000150 0.000127 -0.000213 df H 21.826834 24.708212 24.363498 0.000188 0.000159 0.000041 df H 31.430595 21.639089 21.389704 0.000020 -0.000123 0.000049 df H 32.376600 18.524485 22.353100 -0.000087 0.000172 -0.000129 df H 29.083651 19.350677 22.223308 0.000070 -0.000104 -0.000082 df H 29.026272 9.106591 14.951361 0.000158 -0.000029 -0.000055 df H 27.485957 6.673222 16.747890 -0.000166 0.000115 0.000239 df H 30.531852 7.832574 17.719650 0.000235 -0.000035 -0.000142 df H 26.522324 8.487566 5.250314 -0.000107 -0.000110 0.000079 df H 29.244956 10.245416 4.240049 -0.000294 0.000098 0.000107 df H 26.193144 11.729774 4.349392 0.000109 -0.000261 -0.000034 df H 33.566905 22.328035 9.809817 0.000238 0.000344 -0.000273 df H 34.971673 19.387223 8.846234 0.000170 -0.000097 -0.000351 df H 33.009088 19.513218 11.623548 0.000050 -0.000044 0.000492 df H 17.430266 12.579785 2.051975 0.000135 -0.000162 0.000025 df H 17.389106 15.916832 2.706819 -0.000182 -0.000067 -0.000165 df H 16.120502 13.744348 4.961281 0.000122 -0.000142 0.000059 df H 24.122910 4.413573 6.076619 -0.000059 0.000139 0.000051 df H 24.068936 2.659313 8.977021 0.000019 -0.000015 -0.000070 df H 25.418895 5.772991 8.917492 0.000067 -0.000048 -0.000065 df H 18.493226 3.571224 20.449737 -0.000100 0.000116 0.000077 df H 19.100809 1.875122 17.577778 0.000018 0.000043 0.000070 df H 16.813648 4.380085 17.598323 -0.000181 -0.000001 -0.000044 df H 23.133710 14.933369 21.553410 0.000255 -0.000029 -0.000294 df H 22.255675 13.382279 24.447711 -0.000178 -0.000400 0.000263 df H 21.221048 16.559353 23.818388 0.000142 0.000250 0.000356 df binding energy -20.8428862Ha -567.16403eV -13079.370kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.4610935Ha Electrostatic = 3.3737340Ha Exchange-correlation = 7.3397755Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4012244Ha ===================== Total DFT-D energy = -18979.0252962Ha Total Energy Binding E Time Iter Ef -18979.025296Ha -20.8428862Ha 341.0m 15 Df binding energy extrapolated to T=0K -20.8428862 Ha -567.16403 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 365 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.782020 11.117461 9.347858 2 S 7.484728 11.431424 11.387637 3 Au 8.394560 9.951641 4.647932 4 S 7.232910 10.522652 2.586120 5 Au 9.537493 12.844445 7.008466 6 Au 11.564481 14.080588 8.507365 7 Au 7.233627 13.378698 5.509933 8 Au 7.770608 8.182856 6.989856 9 Au 5.672245 9.321754 8.444033 10 Au 8.490988 5.912849 5.505505 11 Au 12.351341 11.920320 7.037810 12 Au 14.449630 10.738314 8.409079 13 Au 11.638846 14.210855 5.661731 14 Au 14.320047 10.731889 5.560919 15 Au 7.152920 11.084361 6.980792 16 S 3.963319 8.358644 9.852410 17 S 16.179514 10.419423 4.050183 18 Au 12.697919 8.978576 7.034340 19 Au 11.541600 10.461624 9.380823 20 S 12.476057 11.401339 11.423657 21 Au 10.804065 11.439458 4.663095 22 S 11.896563 12.203990 2.628544 23 Au 12.728466 6.596292 8.508863 24 S 11.129106 16.282151 4.539556 25 S 11.579922 15.957820 10.026572 26 Au 10.480778 7.011804 7.019315 27 S 14.351239 5.626439 10.010376 28 Au 12.834794 6.492949 5.659968 29 S 14.884457 5.930469 4.523436 30 S 16.375819 9.831788 9.541442 31 Au 8.393342 5.765816 8.347242 32 S 6.647539 4.526211 9.460875 33 S 7.259450 4.469414 4.013098 34 S 6.593224 15.176820 4.029392 35 Au 9.590385 8.401502 9.367218 36 S 9.908700 7.130453 11.417684 37 Au 10.886918 8.606107 4.654629 38 S 10.986034 7.294462 2.599735 39 Au 7.112465 13.482645 8.361425 40 Au 5.554106 9.300841 5.596754 41 S 4.015957 7.831795 4.461338 42 S 6.929593 15.574591 9.547546 43 Au 5.281343 6.432636 9.585625 44 Au 5.620675 6.124502 4.309863 45 Au 9.260252 15.794794 9.706042 46 Au 8.847519 15.756321 4.355645 47 Au 15.396238 7.705206 9.689790 48 Au 15.550057 8.173354 4.344839 49 Au 10.957624 5.245455 3.759788 50 S 10.995024 3.071879 4.675144 51 Au 11.057337 3.338298 7.002365 52 Au 10.586899 5.202974 10.252227 53 S 11.217629 3.128314 9.327843 54 Au 13.690006 13.188201 3.788726 55 S 15.548969 14.307663 4.714106 56 Au 15.241699 14.263662 7.037339 57 Au 13.831536 12.944423 10.274059 58 S 15.309511 14.537695 9.365241 59 Au 5.457911 11.572342 3.717276 60 S 3.553040 12.635288 4.609146 61 Au 3.693721 12.389962 6.934043 62 Au 5.488481 11.822780 10.200858 63 S 3.390420 12.338215 9.256550 64 Au 10.004421 9.999709 7.011128 65 C 3.832507 8.349778 2.705360 66 C 6.827089 3.068648 5.124983 67 C 2.554413 8.214802 8.676269 68 C 7.131531 4.268044 11.217131 69 C 3.101616 14.108268 9.659978 70 C 2.125932 11.560001 4.178719 71 C 8.200489 11.903591 1.861497 72 C 7.285316 9.750320 12.095878 73 C 6.444422 15.265175 11.293495 74 C 12.184186 17.311792 8.937561 75 C 11.691280 16.177198 2.792916 76 C 5.583872 16.234643 5.147454 77 C 12.589825 10.685299 1.865066 78 C 15.298127 16.086397 4.320153 79 C 16.993811 13.926162 9.776126 80 C 11.119284 12.424853 12.120873 81 C 16.371196 10.386628 11.296865 82 C 15.197098 4.412499 8.916146 83 C 14.519279 5.474524 2.778651 84 C 17.626703 10.726972 5.143261 85 C 9.307567 7.421387 1.868215 86 C 12.668655 2.408495 4.306206 87 C 9.849640 1.969783 9.728887 88 C 11.454941 7.784974 12.158743 89 H 3.254107 7.569330 2.193578 90 H 4.806121 8.482273 2.221097 91 H 3.284843 9.300191 2.683118 92 H 6.528132 3.419265 6.118242 93 H 7.722764 2.440493 5.205778 94 H 6.013319 2.500916 4.657115 95 H 1.845685 7.482810 9.083147 96 H 2.885831 7.910515 7.677652 97 H 2.083692 9.204368 8.625436 98 H 7.931573 3.518490 11.239076 99 H 6.252314 3.895697 11.757961 100 H 7.491595 5.195659 11.674285 101 H 2.988473 14.189003 10.748649 102 H 2.169884 14.417957 9.169739 103 H 3.932171 14.733153 9.313332 104 H 2.265270 10.543869 4.563646 105 H 2.029857 11.549780 3.085393 106 H 1.228573 12.007282 4.624786 107 H 7.598002 12.358790 1.066096 108 H 9.119635 11.476354 1.443105 109 H 8.458469 12.654462 2.614755 110 H 8.247778 9.459742 12.535541 111 H 6.999620 9.018017 11.332094 112 H 6.514752 9.802677 12.876025 113 H 7.062057 14.487800 11.753951 114 H 5.394563 14.952009 11.306448 115 H 6.562097 16.210017 11.839434 116 H 11.725370 17.266803 7.944358 117 H 13.271588 17.191659 8.852502 118 H 11.947074 18.268362 9.419743 119 H 11.300078 17.054123 2.263650 120 H 11.339650 15.257908 2.314010 121 H 12.786663 16.199595 2.785192 122 H 4.581387 15.789929 5.178505 123 H 5.538115 17.242204 4.714952 124 H 6.007609 16.268330 6.156386 125 H 13.265399 10.990684 1.055760 126 H 11.750219 10.107607 1.457926 127 H 13.124691 10.072072 2.598479 128 H 15.354632 16.201170 3.230098 129 H 16.107904 16.653379 4.796670 130 H 14.329995 16.436459 4.694270 131 H 17.721641 14.598417 9.304942 132 H 17.138106 12.905259 9.407100 133 H 17.108130 13.964958 10.866737 134 H 10.383296 11.742361 12.563146 135 H 10.635260 13.027843 11.345086 136 H 11.550263 13.075023 12.892608 137 H 16.632355 11.450913 11.318944 138 H 17.132959 9.802735 11.828751 139 H 15.390405 10.239937 11.760068 140 H 15.360042 4.819000 7.911919 141 H 14.544942 3.531317 8.862602 142 H 16.156760 4.144819 9.376835 143 H 14.035009 4.491426 2.778346 144 H 15.475764 5.421640 2.243737 145 H 13.860815 6.207129 2.301599 146 H 17.762841 11.815487 5.191132 147 H 18.506213 10.259277 4.681225 148 H 17.467657 10.325950 6.150917 149 H 9.223699 6.656936 1.085859 150 H 9.201919 8.422825 1.432387 151 H 8.530602 7.273196 2.625397 152 H 12.765294 2.335562 3.215609 153 H 12.736733 1.407248 4.750435 154 H 13.451100 3.054935 4.718933 155 H 9.786194 1.889811 10.821535 156 H 10.107713 0.992272 9.301759 157 H 8.897399 2.317841 9.312632 158 H 12.241832 7.902399 11.405573 159 H 11.777196 7.081597 12.937171 160 H 11.229695 8.762832 12.604148 ---------------------------------------------------------------------- Energy is -20.842886169 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.789 4.544 Dihedral: 7 39 9 40 -5.088 -5.496 Dihedral: 40 9 31 10 5.503 5.258 Dihedral: 10 31 23 28 -4.978 -5.341 Dihedral: 28 23 12 14 5.125 4.829 Dihedral: 14 12 6 13 -4.901 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262085 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 365 -18979.0252962 -0.0000367 0.000720 0.020298 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624122Ha -20.4417121Ha 1.47E-02 341.1m 1 Ef -18978.617163Ha -20.4347530Ha 1.15E-02 341.1m 2 Ef -18978.624979Ha -20.4425693Ha 2.52E-03 341.2m 3 Ef -18978.624267Ha -20.4418565Ha 1.23E-03 341.2m 4 Ef -18978.624160Ha -20.4417495Ha 8.43E-04 341.3m 5 Ef -18978.624121Ha -20.4417110Ha 5.82E-04 341.3m 6 Ef -18978.624118Ha -20.4417083Ha 9.15E-05 341.4m 7 Ef -18978.624139Ha -20.4417292Ha 3.89E-05 341.4m 8 Ef -18978.624144Ha -20.4417336Ha 1.84E-05 341.5m 9 Ef -18978.624145Ha -20.4417350Ha 1.06E-05 341.5m 10 Ef -18978.624146Ha -20.4417361Ha 5.93E-06 341.6m 11 Ef -18978.624147Ha -20.4417371Ha 2.42E-06 341.6m 12 Ef -18978.624148Ha -20.4417376Ha 1.01E-06 341.7m 13 Ef -18978.624148Ha -20.4417378Ha 6.13E-07 341.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17014Ha -4.630eV Energy of Lowest Unoccupied Molecular Orbital: -0.11756Ha -3.199eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.596483 21.008960 17.667094 0.000117 -0.000114 -0.000389 df S 14.144352 21.599908 21.520588 0.000022 -0.000088 0.000342 df Au 15.861820 18.808959 8.785352 0.000297 0.000112 0.000114 df S 13.668419 19.889579 4.887326 0.000301 0.000175 0.000097 df Au 18.021233 24.271864 13.244233 -0.000182 0.000277 -0.000103 df Au 21.849994 26.611375 16.074400 -0.000836 0.000035 -0.000039 df Au 13.666939 25.283180 10.413638 0.001036 -0.000158 -0.000213 df Au 14.684118 15.462224 13.208196 0.000123 0.000122 0.000485 df Au 10.718673 17.614923 15.954332 0.001157 -0.000764 -0.000304 df Au 16.045534 11.171497 10.405544 -0.000653 0.000451 0.000185 df Au 23.341943 22.528681 13.299711 -0.000527 0.000162 -0.000152 df Au 27.305170 20.291509 15.889068 0.000024 0.001089 -0.000155 df Au 21.994115 26.855305 10.697692 0.000908 -0.000170 -0.000344 df Au 27.063127 20.281922 10.506700 0.000325 -0.000890 -0.000159 df Au 13.515730 20.947027 13.193937 -0.000167 0.000047 -0.000224 df S 7.487781 15.793075 18.613578 0.000029 0.000131 0.000388 df S 30.580571 19.689440 7.657472 0.000242 0.000502 -0.000140 df Au 23.993800 16.967929 13.290839 -0.000007 -0.000238 0.000184 df Au 21.810689 19.770324 17.725318 0.000001 0.000127 0.000038 df S 23.572801 21.547525 21.588559 -0.000239 0.000078 0.000086 df Au 20.418779 21.615955 8.814292 0.000294 -0.000232 -0.000146 df S 22.479465 23.060062 4.967487 -0.000138 -0.000322 0.000102 df Au 24.054463 12.465431 16.078353 0.000693 0.000870 0.000085 df S 21.032014 30.768810 8.575806 0.000352 0.000078 0.000109 df S 21.885174 30.161257 18.942752 0.000202 0.000251 0.000210 df Au 19.805533 13.248490 13.264464 -0.000191 -0.000014 0.000378 df S 27.123832 10.629857 18.909629 -0.000381 -0.000332 -0.000001 df Au 24.255106 12.268851 10.695599 -0.000431 -0.000628 -0.000315 df S 28.128488 11.207509 8.550044 -0.000266 0.000272 -0.000091 df S 30.947044 18.581515 18.032359 -0.000091 -0.000447 0.000057 df Au 15.861434 10.893740 15.773200 0.000785 -0.000451 -0.000107 df S 12.563009 8.550960 17.880127 -0.000173 -0.000211 -0.000399 df S 13.717666 8.438676 7.585285 -0.000116 0.000061 -0.000192 df S 12.456064 28.683124 7.618618 0.000082 -0.000024 -0.000116 df Au 18.123374 15.874171 17.701404 -0.000217 0.000014 0.000070 df S 18.727381 13.476164 21.577370 -0.000310 0.000086 0.000159 df Au 20.571478 16.262047 8.796488 -0.000038 0.000187 -0.000050 df S 20.757085 13.784853 4.913279 0.000082 -0.000082 -0.000200 df Au 13.441514 25.480622 15.802818 -0.001208 -0.000164 -0.000147 df Au 10.494914 17.574510 10.572640 -0.000504 0.000837 0.000294 df S 7.590983 14.798487 8.425984 -0.000135 -0.000034 0.000202 df S 13.094622 29.434123 18.045461 0.000059 -0.000152 0.000393 df Au 9.983246 12.155948 18.112720 -0.000089 0.000068 0.000020 df Au 10.620538 11.569565 8.142031 -0.000009 -0.000113 -0.000292 df Au 17.499480 29.850671 18.343615 0.000040 -0.000063 0.000068 df Au 16.716497 29.779447 8.228555 -0.000183 -0.000045 -0.000049 df Au 29.098091 14.560201 18.308912 0.000211 0.000063 -0.000082 df Au 29.385541 15.445479 8.213604 -0.000129 -0.000011 0.000268 df Au 20.705663 9.911281 7.103385 0.000227 0.000126 0.000038 df S 20.775470 5.804520 8.834222 0.000087 -0.000187 0.000024 df Au 20.893963 6.308233 13.232533 -0.000141 -0.000058 0.000147 df Au 20.007013 9.833929 19.373239 -0.000047 0.000237 -0.000073 df S 21.198061 5.913048 17.627111 0.000001 -0.000077 -0.000218 df Au 25.870463 24.919032 7.160050 0.000183 0.000035 0.000015 df S 29.380972 27.035035 8.909608 -0.000017 0.000119 0.000127 df Au 28.799684 26.954596 13.301287 0.000116 -0.000112 0.000061 df Au 26.136048 24.461177 19.413227 0.000065 0.000065 -0.000008 df S 28.928361 27.473877 17.697789 -0.000110 0.000022 0.000196 df Au 10.313996 21.871919 7.024185 0.000102 -0.000009 0.000041 df S 6.714661 23.879601 8.711131 0.000111 0.000076 0.000011 df Au 6.980845 23.414950 13.104349 -0.000057 -0.000191 0.000073 df Au 10.373267 22.342225 19.277461 0.000119 0.000025 -0.000115 df S 6.407096 23.316496 17.492810 -0.000004 0.000010 -0.000274 df Au 18.904258 18.895708 13.249055 -0.000264 0.000189 0.000307 df C 7.246674 15.780194 5.109072 0.000024 -0.000409 0.000643 df C 12.899139 5.795314 9.693240 -0.000073 -0.000225 0.000271 df C 4.828343 15.519400 16.386118 0.000079 0.000071 -0.000266 df C 13.477338 8.065358 21.200832 -0.000080 0.000193 0.000094 df C 5.860600 26.659674 18.256645 0.000046 -0.000081 -0.000229 df C 4.018262 21.847195 7.897364 -0.000252 -0.000171 0.000076 df C 15.496492 22.499563 3.519324 0.000210 0.000004 0.000045 df C 13.766480 18.421260 22.855356 -0.000057 0.000243 -0.000241 df C 12.179651 28.845542 21.344108 -0.000005 -0.000076 -0.000278 df C 23.021365 32.716358 16.877003 -0.000207 -0.000489 0.000299 df C 22.095020 30.566476 5.273732 -0.000269 -0.000380 -0.000186 df C 10.552637 30.682379 9.738517 -0.000169 0.000067 0.000339 df C 23.790409 20.190873 3.525182 0.000109 0.000392 0.000131 df C 28.910667 30.395220 8.162506 0.000165 0.000246 0.000145 df C 32.111792 26.318554 18.477098 0.000449 -0.000158 -0.000017 df C 21.010416 23.483453 22.903793 0.000072 -0.000014 -0.000094 df C 30.934908 19.629471 21.347379 -0.000163 -0.000047 0.000092 df C 28.721384 8.339719 16.836968 -0.000143 0.000228 0.000406 df C 27.439030 10.347794 5.253306 0.000018 0.000230 0.000067 df C 33.311273 20.264733 9.731251 -0.000665 0.000067 -0.000183 df C 17.583943 14.023616 3.533444 0.000159 0.000067 0.000087 df C 23.938531 4.551548 8.137164 0.000183 -0.000050 0.000232 df C 18.612729 3.723736 18.385845 0.000049 -0.000097 -0.000223 df C 21.652693 14.712407 22.974569 0.000051 -0.000129 0.000043 df H 6.154181 14.306723 4.139091 -0.000243 -0.000416 -0.000005 df H 9.086805 16.030840 4.194651 0.000354 -0.000130 -0.000399 df H 6.212199 17.576421 5.067108 -0.000113 0.000576 -0.000084 df H 12.331858 6.463554 11.566910 0.000353 0.000032 -0.000280 df H 14.592703 4.611134 9.850509 -0.000390 0.000303 -0.000136 df H 11.363050 4.720402 8.809366 0.000326 -0.000075 0.000045 df H 3.487333 14.137767 17.154834 0.000059 0.000151 0.000018 df H 5.456625 14.941814 14.500482 -0.000289 0.000275 -0.000077 df H 3.940258 17.389876 16.285944 0.000124 -0.000307 0.000013 df H 14.987794 6.647754 21.242592 0.000253 -0.000087 -0.000236 df H 11.813140 7.365675 22.220908 -0.000051 0.000073 -0.000026 df H 14.160106 9.818654 22.061663 0.000302 0.000019 0.000032 df H 5.648232 26.810545 20.314215 -0.000050 0.000196 -0.000031 df H 4.099037 27.245477 17.332297 0.000124 0.000148 -0.000014 df H 7.429417 27.841470 17.602438 0.000066 -0.000123 0.000195 df H 4.280061 19.927080 8.626046 -0.000084 -0.000045 0.000098 df H 3.839073 21.826638 5.830929 0.000044 0.000079 -0.000119 df H 2.322734 22.694815 8.738614 0.000098 0.000014 0.000130 df H 14.356292 23.360561 2.017494 -0.000002 -0.000097 0.000125 df H 17.233270 21.693477 2.726456 -0.000391 -0.000033 0.000221 df H 15.984956 23.917325 4.944180 -0.000119 0.000063 -0.000160 df H 15.584581 17.872350 23.687818 0.000237 0.000260 0.000097 df H 13.228775 17.038306 21.410037 -0.000194 -0.000680 -0.000185 df H 12.308778 18.516691 24.328307 -0.000169 -0.000137 0.000202 df H 13.348345 27.375391 22.210041 -0.000119 0.000370 0.000004 df H 10.195415 28.252819 21.367614 0.000165 -0.000022 -0.000079 df H 12.401549 30.629713 22.378792 0.000170 0.000012 -0.000007 df H 22.152476 32.627892 14.999864 -0.000034 0.000065 -0.000171 df H 25.076817 32.489673 16.713949 0.000144 -0.000154 -0.000081 df H 22.573756 34.526194 17.786621 -0.000072 0.000140 0.000101 df H 21.360078 32.226302 4.275583 0.000499 -0.000345 0.000473 df H 21.427179 28.829801 4.371238 -0.000210 0.000306 0.000085 df H 24.164454 30.600807 5.262871 -0.000442 0.000214 0.000182 df H 8.657484 29.843773 9.800314 0.000004 -0.000021 0.000003 df H 10.466604 32.587642 8.923326 -0.000135 0.000184 -0.000322 df H 11.357221 30.741027 11.643735 -0.000129 -0.000391 -0.000121 df H 25.071129 20.767439 1.999670 0.000066 -0.000170 -0.000263 df H 22.205168 19.099753 2.752364 -0.000108 0.000019 -0.000080 df H 24.799085 19.030942 4.911624 0.000069 -0.000177 -0.000053 df H 29.018903 30.609153 6.102525 -0.000166 -0.000045 -0.000056 df H 30.442486 31.465366 9.061311 -0.000062 0.000145 0.000124 df H 27.082078 31.061698 8.867303 0.000162 -0.000188 -0.000046 df H 33.485751 27.591767 17.588898 -0.000146 -0.000221 -0.000016 df H 32.386343 24.389877 17.778701 -0.000343 0.000118 -0.000111 df H 32.325725 26.390498 20.538357 -0.000068 -0.000007 -0.000109 df H 19.618127 22.195522 23.740776 0.000093 -0.000177 -0.000115 df H 20.094987 24.623052 21.437715 0.000033 0.000203 -0.000268 df H 21.824769 24.712858 24.362101 0.000209 0.000226 0.000140 df H 31.430185 21.639752 21.390325 0.000036 -0.000317 0.000093 df H 32.373338 18.527438 22.354934 -0.000142 0.000325 -0.000172 df H 29.081487 19.353997 22.221609 0.000299 -0.000044 -0.000180 df H 29.027904 9.109887 14.939635 0.000209 -0.000026 -0.000117 df H 27.488590 6.674811 16.735612 -0.000207 0.000137 0.000288 df H 30.535687 7.833021 17.704984 0.000199 -0.000016 -0.000195 df H 26.527321 8.488037 5.251161 -0.000150 -0.000172 0.000055 df H 29.246046 10.251794 4.240355 -0.000167 0.000064 0.000023 df H 26.190203 11.730058 4.353598 -0.000042 -0.000174 -0.000090 df H 33.566830 22.321439 9.830115 0.000213 0.000326 -0.000235 df H 34.976160 19.384082 8.860509 0.000202 -0.000114 -0.000251 df H 33.006085 19.499631 11.631572 0.000073 -0.000053 0.000388 df H 17.424390 12.580295 2.053178 0.000097 -0.000244 -0.000122 df H 17.381976 15.916916 2.711454 -0.000226 0.000036 -0.000215 df H 16.116422 13.742235 4.965582 -0.000017 -0.000129 0.000182 df H 24.120124 4.415104 6.076325 -0.000137 0.000168 0.000125 df H 24.067220 2.659362 8.975796 0.000002 0.000057 -0.000092 df H 25.416314 5.773438 8.918037 0.000036 -0.000042 -0.000042 df H 18.494804 3.573106 20.450847 -0.000082 0.000152 0.000090 df H 19.097964 1.876013 17.578223 -0.000009 -0.000002 0.000082 df H 16.813239 4.383689 17.601522 -0.000124 0.000035 0.000004 df H 23.135969 14.934045 21.547979 0.000131 -0.000064 -0.000256 df H 22.264044 13.383913 24.444460 -0.000186 -0.000258 0.000170 df H 21.226865 16.559762 23.816220 0.000105 0.000110 0.000298 df binding energy -20.8429285Ha -567.16518eV -13079.396kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.4696855Ha Electrostatic = 3.3831474Ha Exchange-correlation = 7.3388780Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011908Ha ===================== Total DFT-D energy = -18979.0253386Ha Total Energy Binding E Time Iter Ef -18979.025339Ha -20.8429285Ha 341.9m 15 Df binding energy extrapolated to T=0K -20.8429285 Ha -567.16518 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 366 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.782481 11.117463 9.349023 2 S 7.484869 11.430179 11.388205 3 Au 8.393714 9.953272 4.649008 4 S 7.233016 10.525112 2.586261 5 Au 9.536426 12.844117 7.008546 6 Au 11.562519 14.082133 8.506206 7 Au 7.232232 13.379283 5.510660 8 Au 7.770501 8.182257 6.989476 9 Au 5.672077 9.321416 8.442669 10 Au 8.490931 5.911701 5.506377 11 Au 12.352024 11.921665 7.037904 12 Au 14.449274 10.737804 8.408133 13 Au 11.638784 14.211215 5.660975 14 Au 14.321190 10.732731 5.559906 15 Au 7.152216 11.084689 6.981931 16 S 3.962363 8.357335 9.849881 17 S 16.182541 10.419203 4.052160 18 Au 12.696972 8.979041 7.033209 19 Au 11.541719 10.462005 9.379834 20 S 12.474189 11.402459 11.424173 21 Au 10.805152 11.438671 4.664322 22 S 11.895621 12.202860 2.628681 23 Au 12.729074 6.596422 8.508298 24 S 11.129662 16.282153 4.538121 25 S 11.581135 15.960650 10.024072 26 Au 10.480637 7.010799 7.019252 27 S 14.353314 5.625078 10.006545 28 Au 12.835249 6.492396 5.659867 29 S 14.884955 5.930758 4.524488 30 S 16.376470 9.832914 9.542313 31 Au 8.393509 5.764719 8.346818 32 S 6.648058 4.524973 9.461756 33 S 7.259076 4.465555 4.013960 34 S 6.591465 15.178456 4.031599 35 Au 9.590476 8.400250 9.367180 36 S 9.910103 7.131279 11.418253 37 Au 10.885957 8.605505 4.654901 38 S 10.984176 7.294630 2.599995 39 Au 7.112943 13.483764 8.362491 40 Au 5.553669 9.300030 5.594800 41 S 4.016975 7.831022 4.458839 42 S 6.929375 15.575867 9.549247 43 Au 5.282906 6.432651 9.584839 44 Au 5.620147 6.122350 4.308578 45 Au 9.260326 15.796295 9.707023 46 Au 8.845989 15.758605 4.354364 47 Au 15.398047 7.704926 9.688659 48 Au 15.550158 8.173396 4.346452 49 Au 10.956965 5.244824 3.758950 50 S 10.993905 3.071620 4.674869 51 Au 11.056609 3.338173 7.002355 52 Au 10.587255 5.203891 10.251876 53 S 11.217531 3.129050 9.327865 54 Au 13.690059 13.186584 3.788935 55 S 15.547741 14.306325 4.714762 56 Au 15.240136 14.263758 7.038738 57 Au 13.830601 12.944297 10.273037 58 S 15.308229 14.538549 9.365267 59 Au 5.457931 11.574121 3.717039 60 S 3.553246 12.636541 4.609732 61 Au 3.694104 12.390658 6.934523 62 Au 5.489297 11.822996 10.201193 63 S 3.390489 12.338558 9.256796 64 Au 10.003702 9.999178 7.011098 65 C 3.834775 8.350519 2.703604 66 C 6.825930 3.066748 5.129442 67 C 2.555049 8.212513 8.671160 68 C 7.131900 4.268003 11.218997 69 C 3.101296 14.107692 9.661000 70 C 2.126373 11.561038 4.179105 71 C 8.200391 11.906256 1.862346 72 C 7.284908 9.748111 12.094533 73 C 6.445194 15.264404 11.294816 74 C 12.182381 17.312751 8.930926 75 C 11.692181 16.175082 2.790739 76 C 5.584215 16.236416 5.153401 77 C 12.589342 10.684550 1.865446 78 C 15.298866 16.084458 4.319412 79 C 16.992829 13.927179 9.777659 80 C 11.118233 12.426908 12.120165 81 C 16.370048 10.387469 11.296546 82 C 15.198702 4.413189 8.909740 83 C 14.520109 5.475817 2.779930 84 C 17.627566 10.723635 5.149556 85 C 9.305022 7.420978 1.869818 86 C 12.667725 2.408575 4.306002 87 C 9.849432 1.970516 9.729370 88 C 11.458112 7.785470 12.157618 89 H 3.256652 7.570792 2.190312 90 H 4.808530 8.483155 2.219714 91 H 3.287354 9.301041 2.681398 92 H 6.525738 3.420366 6.120945 93 H 7.722126 2.440107 5.212665 94 H 6.013067 2.497929 4.661716 95 H 1.845417 7.481384 9.077947 96 H 2.887522 7.906867 7.673325 97 H 2.085095 9.202326 8.618150 98 H 7.931199 3.517840 11.241096 99 H 6.251245 3.897748 11.758798 100 H 7.493205 5.195808 11.674529 101 H 2.988916 14.187529 10.749820 102 H 2.169117 14.417686 9.171857 103 H 3.931478 14.733072 9.314809 104 H 2.264911 10.544957 4.564707 105 H 2.031550 11.550159 3.085595 106 H 1.229138 12.009579 4.624275 107 H 7.597023 12.361877 1.067612 108 H 9.119454 11.479694 1.442779 109 H 8.458875 12.656503 2.616347 110 H 8.247005 9.457640 12.535053 111 H 7.000366 9.016283 11.329704 112 H 6.513525 9.798611 12.873986 113 H 7.063640 14.486433 11.753047 114 H 5.395181 14.950748 11.307255 115 H 6.562617 16.208546 11.842347 116 H 11.722586 17.265937 7.937586 117 H 13.270080 17.192795 8.844641 118 H 11.945517 18.270475 9.412275 119 H 11.303267 17.053424 2.262541 120 H 11.338775 15.256074 2.313160 121 H 12.787278 16.193250 2.784991 122 H 4.581343 15.792645 5.186103 123 H 5.538688 17.244638 4.722021 124 H 6.009982 16.267451 6.161599 125 H 13.267070 10.989656 1.058180 126 H 11.750469 10.107154 1.456488 127 H 13.123110 10.070741 2.599119 128 H 15.356142 16.197666 3.229317 129 H 16.109470 16.650754 4.795039 130 H 14.331218 16.437143 4.692375 131 H 17.719897 14.600934 9.307644 132 H 17.138115 12.906567 9.408083 133 H 17.106037 13.965250 10.868430 134 H 10.381466 11.745364 12.563078 135 H 10.633809 13.029958 11.344350 136 H 11.549170 13.077481 12.891869 137 H 16.632137 11.451264 11.319273 138 H 17.131233 9.804298 11.829721 139 H 15.389260 10.241694 11.759169 140 H 15.360906 4.820744 7.905715 141 H 14.546335 3.532158 8.856105 142 H 16.158790 4.145056 9.369074 143 H 14.037654 4.491676 2.778795 144 H 15.476341 5.425016 2.243899 145 H 13.859258 6.207280 2.303825 146 H 17.762801 11.811997 5.201873 147 H 18.508587 10.257614 4.688779 148 H 17.466068 10.318760 6.155163 149 H 9.220590 6.657205 1.086495 150 H 9.198146 8.422869 1.434839 151 H 8.528443 7.272077 2.627673 152 H 12.763820 2.336373 3.215453 153 H 12.735824 1.407274 4.749787 154 H 13.449734 3.055172 4.719222 155 H 9.787029 1.890806 10.822122 156 H 10.106207 0.992743 9.301995 157 H 8.897183 2.319748 9.314324 158 H 12.243027 7.902756 11.402699 159 H 11.781625 7.082462 12.935451 160 H 11.232773 8.763049 12.603001 ---------------------------------------------------------------------- Energy is -20.842928533 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.766 4.544 Dihedral: 7 39 9 40 -5.057 -5.496 Dihedral: 40 9 31 10 5.510 5.258 Dihedral: 10 31 23 28 -4.992 -5.341 Dihedral: 28 23 12 14 5.111 4.829 Dihedral: 14 12 6 13 -4.874 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 366 -18979.0253386 -0.0000424 0.000680 0.013559 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624232Ha -20.4418220Ha 1.47E-02 342.0m 1 Ef -18978.617264Ha -20.4348542Ha 1.15E-02 342.1m 2 Ef -18978.625078Ha -20.4426684Ha 2.53E-03 342.1m 3 Ef -18978.624362Ha -20.4419519Ha 1.22E-03 342.2m 4 Ef -18978.624255Ha -20.4418454Ha 8.40E-04 342.2m 5 Ef -18978.624217Ha -20.4418074Ha 5.80E-04 342.3m 6 Ef -18978.624215Ha -20.4418051Ha 9.15E-05 342.3m 7 Ef -18978.624236Ha -20.4418262Ha 3.90E-05 342.4m 8 Ef -18978.624241Ha -20.4418307Ha 1.86E-05 342.4m 9 Ef -18978.624242Ha -20.4418322Ha 1.07E-05 342.5m 10 Ef -18978.624243Ha -20.4418331Ha 6.33E-06 342.5m 11 Ef -18978.624244Ha -20.4418341Ha 2.50E-06 342.6m 12 Ef -18978.624245Ha -20.4418346Ha 1.06E-06 342.6m 13 Ef -18978.624245Ha -20.4418348Ha 6.35E-07 342.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17012Ha -4.629eV Energy of Lowest Unoccupied Molecular Orbital: -0.11756Ha -3.199eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.597505 21.007899 17.669959 0.000087 -0.000038 -0.000198 df S 14.144261 21.598077 21.520585 0.000018 -0.000031 0.000149 df Au 15.860705 18.811544 8.787440 0.000294 0.000135 0.000213 df S 13.667495 19.893472 4.888481 0.000189 0.000305 0.000090 df Au 18.019558 24.270245 13.244977 -0.000277 0.000254 -0.000058 df Au 21.847114 26.614125 16.072009 -0.000845 0.000078 -0.000063 df Au 13.664786 25.284274 10.414874 0.000978 -0.000111 -0.000267 df Au 14.683227 15.460625 13.206775 0.000150 0.000065 0.000413 df Au 10.717260 17.614186 15.952518 0.001090 -0.000772 -0.000232 df Au 16.045844 11.169552 10.407428 -0.000513 0.000565 0.000379 df Au 23.344003 22.530772 13.300689 -0.000421 0.000145 -0.000087 df Au 27.304723 20.290761 15.887820 -0.000153 0.001131 -0.000264 df Au 21.993508 26.855814 10.696305 0.000952 -0.000133 -0.000347 df Au 27.064045 20.283780 10.504909 0.000422 -0.000864 -0.000274 df Au 13.514827 20.947306 13.196539 -0.000119 0.000063 -0.000134 df S 7.487785 15.790564 18.610543 0.000041 0.000106 0.000337 df S 30.582975 19.686777 7.660247 0.000086 0.000469 -0.000073 df Au 23.992812 16.969221 13.288618 -0.000051 -0.000169 0.000160 df Au 21.810618 19.769583 17.723620 0.000003 0.000127 -0.000029 df S 23.570785 21.548500 21.588813 -0.000321 0.000150 0.000235 df Au 20.421026 21.614459 8.817016 0.000369 -0.000262 -0.000090 df S 22.478772 23.059454 4.968690 -0.000138 -0.000312 0.000067 df Au 24.055595 12.465476 16.077256 0.000750 0.000807 0.000139 df S 21.032572 30.769085 8.573135 0.000475 0.000120 0.000271 df S 21.885748 30.164709 18.938946 0.000328 0.000268 0.000227 df Au 19.805459 13.247015 13.263808 -0.000269 -0.000037 0.000296 df S 27.127816 10.629724 18.903469 -0.000363 -0.000389 -0.000087 df Au 24.255180 12.267924 10.695265 -0.000380 -0.000642 -0.000307 df S 28.129693 11.206112 8.552866 -0.000261 0.000281 -0.000200 df S 30.950026 18.584994 18.032549 0.000105 -0.000200 0.000388 df Au 15.861730 10.891610 15.773723 0.000794 -0.000487 -0.000133 df S 12.563424 8.548469 17.881241 -0.000244 -0.000197 -0.000384 df S 13.717145 8.434438 7.587033 -0.000022 -0.000153 -0.000294 df S 12.454188 28.684873 7.620844 0.000168 -0.000146 -0.000184 df Au 18.123539 15.870793 17.701724 -0.000220 -0.000132 0.000162 df S 18.730141 13.476817 21.578883 -0.000346 0.000156 0.000057 df Au 20.570254 16.260899 8.796962 -0.000003 0.000163 -0.000031 df S 20.754208 13.785007 4.914013 0.000111 0.000030 -0.000094 df Au 13.442543 25.482732 15.804788 -0.001188 -0.000172 -0.000124 df Au 10.494285 17.573039 10.568539 -0.000677 0.000688 0.000066 df S 7.591455 14.797875 8.422091 -0.000032 -0.000055 0.000100 df S 13.093497 29.437420 18.046871 0.000021 -0.000082 0.000347 df Au 9.986672 12.155494 18.111873 -0.000015 0.000097 0.000031 df Au 10.618710 11.567367 8.140442 -0.000210 0.000013 -0.000232 df Au 17.498646 29.853219 18.345045 -0.000014 -0.000080 0.000115 df Au 16.714684 29.782788 8.225364 -0.000361 -0.000002 -0.000106 df Au 29.101636 14.560919 18.306374 0.000143 -0.000092 -0.000060 df Au 29.384718 15.444084 8.216081 -0.000173 -0.000013 0.000251 df Au 20.703744 9.909503 7.101374 0.000205 0.000019 -0.000016 df S 20.773502 5.803770 8.833444 0.000047 -0.000144 -0.000012 df Au 20.893425 6.307292 13.232377 -0.000133 -0.000084 0.000142 df Au 20.008136 9.834772 19.373598 -0.000024 0.000218 -0.000109 df S 21.198315 5.914152 17.627782 -0.000019 0.000054 -0.000112 df Au 25.871944 24.915484 7.161054 0.000326 -0.000008 0.000057 df S 29.380586 27.031899 8.911326 -0.000047 0.000131 -0.000090 df Au 28.797285 26.955413 13.304371 0.000057 -0.000078 0.000393 df Au 26.134010 24.461305 19.411492 0.000098 0.000020 -0.000056 df S 28.926092 27.476378 17.698279 -0.000126 0.000166 -0.000090 df Au 10.314037 21.876025 7.024294 0.000170 -0.000030 -0.000012 df S 6.714251 23.883333 8.711007 0.000036 0.000094 -0.000004 df Au 6.980982 23.417290 13.104031 -0.000044 -0.000179 0.000038 df Au 10.374283 22.341689 19.277533 0.000281 0.000017 -0.000031 df S 6.406819 23.316259 17.492628 -0.000136 0.000172 -0.000212 df Au 18.903375 18.893717 13.248660 -0.000253 0.000113 0.000140 df C 7.247482 15.783062 5.106796 -0.000016 -0.000241 0.000643 df C 12.897387 5.793427 9.697724 -0.000152 -0.000329 0.000407 df C 4.829995 15.515592 16.381530 0.000084 0.000028 -0.000222 df C 13.477248 8.063203 21.202659 0.000116 0.000018 0.000444 df C 5.858712 26.657628 18.258788 0.000112 -0.000184 -0.000220 df C 4.019147 21.850046 7.896626 -0.000078 -0.000102 0.000002 df C 15.496601 22.502096 3.520135 0.000077 -0.000091 0.000149 df C 13.766839 18.418543 22.854991 -0.000089 0.000015 -0.000159 df C 12.179143 28.845506 21.345570 0.000150 0.000060 -0.000160 df C 23.018143 32.717882 16.868586 -0.000246 -0.000538 0.000215 df C 22.097520 30.566337 5.270162 -0.000017 -0.000214 -0.000490 df C 10.554449 30.684912 9.744612 -0.000189 0.000165 0.000345 df C 23.788343 20.190400 3.525449 0.000031 0.000338 0.000025 df C 28.913065 30.391053 8.161077 0.000126 0.000054 0.000112 df C 32.109660 26.321220 18.480097 0.000340 -0.000194 0.000089 df C 21.009141 23.484170 22.903443 0.000224 -0.000097 -0.000252 df C 30.935196 19.632368 21.345541 -0.000181 -0.000153 -0.000282 df C 28.724155 8.341166 16.828612 0.000043 0.000197 0.000276 df C 27.441376 10.347742 5.256640 0.000095 0.000166 0.000345 df C 33.311946 20.258684 9.738513 -0.000344 0.000106 -0.000043 df C 17.580704 14.024825 3.534826 0.000204 0.000027 0.000124 df C 23.936490 4.550422 8.135560 0.000230 -0.000123 0.000142 df C 18.614012 3.723161 18.387259 -0.000050 -0.000178 -0.000242 df C 21.656366 14.714538 22.974482 0.000374 0.000008 0.000240 df H 6.155149 14.310779 4.135301 -0.000172 -0.000368 0.000035 df H 9.087694 16.033188 4.193327 0.000239 -0.000188 -0.000313 df H 6.213772 17.579281 5.066360 -0.000056 0.000456 -0.000086 df H 12.327852 6.464717 11.569017 0.000358 -0.000006 -0.000461 df H 14.591819 4.610939 9.857799 -0.000330 0.000363 -0.000160 df H 11.361688 4.718188 8.814218 0.000332 0.000036 0.000103 df H 3.488540 14.134225 17.149604 0.000115 0.000137 -0.000033 df H 5.459338 14.936372 14.496906 -0.000334 0.000282 -0.000031 df H 3.942670 17.386521 16.278618 0.000131 -0.000227 -0.000019 df H 14.986827 6.646148 21.244971 0.000071 0.000186 -0.000258 df H 11.811617 7.366250 22.221296 -0.000000 0.000159 -0.000164 df H 14.160890 9.816553 22.060722 0.000247 -0.000198 -0.000161 df H 5.647669 26.805505 20.316473 -0.000007 0.000125 -0.000113 df H 4.095973 27.243769 17.336224 0.000029 0.000182 -0.000050 df H 7.426518 27.841323 17.605734 0.000060 -0.000124 0.000226 df H 4.280602 19.929267 8.625235 -0.000065 -0.000237 0.000132 df H 3.841116 21.829374 5.829959 0.000070 0.000070 -0.000165 df H 2.323044 22.698361 8.737484 -0.000034 0.000145 0.000231 df H 14.354976 23.364631 2.019550 -0.000130 -0.000078 -0.000026 df H 17.232598 21.695373 2.724498 -0.000193 -0.000079 0.000141 df H 15.988401 23.918341 4.945982 -0.000055 0.000112 -0.000028 df H 15.584334 17.870052 23.687813 0.000077 0.000281 0.000042 df H 13.230817 17.036961 21.408883 -0.000127 -0.000488 -0.000009 df H 12.308705 18.511896 24.326906 -0.000037 -0.000205 0.000084 df H 13.349789 27.374445 22.208110 0.000004 0.000248 -0.000037 df H 10.194628 28.251222 21.367374 -0.000075 -0.000066 -0.000140 df H 12.399184 30.628868 22.382175 0.000140 0.000061 -0.000006 df H 22.149013 32.626104 14.991446 -0.000034 0.000055 -0.000262 df H 25.073768 32.491009 16.705483 0.000201 -0.000247 -0.000068 df H 22.569347 34.528461 17.777113 -0.000142 0.000242 0.000225 df H 21.364852 32.228496 4.273339 0.000317 -0.000156 0.000475 df H 21.428404 28.829509 4.368567 -0.000096 0.000182 0.000131 df H 24.166584 30.593222 5.263325 -0.000591 -0.000001 0.000274 df H 8.658486 29.848260 9.809121 -0.000001 0.000002 0.000061 df H 10.469236 32.591016 8.931782 -0.000139 0.000149 -0.000268 df H 11.361470 30.740659 11.648706 -0.000172 -0.000405 -0.000157 df H 25.071552 20.767349 2.003008 0.000017 -0.000225 -0.000033 df H 22.204318 19.099337 2.751043 -0.000002 0.000030 -0.000017 df H 24.796375 19.030319 4.911489 0.000031 -0.000052 -0.000211 df H 29.023187 30.601820 6.101174 -0.000118 -0.000079 0.000067 df H 30.446675 31.460822 9.057756 0.000001 0.000184 0.000083 df H 27.085094 31.062864 8.863743 0.000056 -0.000056 -0.000019 df H 33.482477 27.596628 17.591943 -0.000086 -0.000029 -0.000122 df H 32.386441 24.391884 17.782216 -0.000281 -0.000142 -0.000150 df H 32.322764 26.393777 20.541796 -0.000025 -0.000020 0.000017 df H 19.617234 22.197263 23.742737 0.000073 -0.000122 -0.000096 df H 20.091227 24.622638 21.438222 -0.000014 0.000171 -0.000179 df H 21.823008 24.714998 24.360918 0.000173 0.000233 0.000170 df H 31.430992 21.642598 21.389265 0.000062 -0.000311 0.000107 df H 32.373128 18.531331 22.355443 -0.000071 0.000332 -0.000129 df H 29.081047 19.357918 22.219125 0.000229 -0.000028 -0.000154 df H 29.030454 9.112881 14.932528 0.000191 -0.000070 0.000084 df H 27.491059 6.676572 16.727027 -0.000211 0.000155 0.000320 df H 30.537807 7.834637 17.696401 -0.000017 0.000080 -0.000262 df H 26.531037 8.487475 5.252900 -0.000149 -0.000099 0.000028 df H 29.248430 10.253703 4.242874 -0.000054 0.000038 -0.000024 df H 26.190043 11.729113 4.357965 -0.000189 -0.000089 -0.000125 df H 33.564641 22.314709 9.843674 0.000113 0.000115 -0.000185 df H 34.978316 19.380167 8.870155 0.000056 -0.000076 -0.000052 df H 33.002924 19.488671 11.635000 0.000103 0.000064 -0.000018 df H 17.418541 12.582939 2.053175 0.000023 -0.000245 -0.000215 df H 17.379470 15.918561 2.713942 -0.000239 -0.000015 -0.000194 df H 16.113225 13.744850 4.967227 -0.000020 -0.000074 0.000161 df H 24.117829 4.414437 6.074810 -0.000155 0.000170 0.000159 df H 24.064254 2.658361 8.974158 -0.000023 0.000121 -0.000094 df H 25.414195 5.771949 8.917357 0.000043 -0.000023 -0.000003 df H 18.496650 3.573061 20.452187 -0.000094 0.000171 0.000038 df H 19.099394 1.875374 17.579695 -0.000008 -0.000050 0.000087 df H 16.814533 4.383528 17.604000 -0.000035 0.000054 0.000068 df H 23.136480 14.936200 21.546015 -0.000138 -0.000112 -0.000087 df H 22.269996 13.387962 24.444175 -0.000199 -0.000089 0.000036 df H 21.228780 16.561209 23.814414 0.000112 -0.000171 0.000150 df binding energy -20.8429657Ha -567.16620eV -13079.420kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.4710596Ha Electrostatic = 3.3845112Ha Exchange-correlation = 7.3387913Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011309Ha ===================== Total DFT-D energy = -18979.0253757Ha Total Energy Binding E Time Iter Ef -18979.025376Ha -20.8429657Ha 342.9m 15 Df binding energy extrapolated to T=0K -20.8429657 Ha -567.16620 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 367 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.783021 11.116901 9.350540 2 S 7.484820 11.429210 11.388203 3 Au 8.393123 9.954641 4.650113 4 S 7.232527 10.527172 2.586873 5 Au 9.535539 12.843260 7.008940 6 Au 11.560995 14.083588 8.504941 7 Au 7.231093 13.379862 5.511314 8 Au 7.770029 8.181410 6.988725 9 Au 5.671330 9.321026 8.441709 10 Au 8.491095 5.910672 5.507374 11 Au 12.353114 11.922771 7.038421 12 Au 14.449037 10.737408 8.407472 13 Au 11.638463 14.211485 5.660241 14 Au 14.321676 10.733714 5.558958 15 Au 7.151738 11.084837 6.983308 16 S 3.962365 8.356007 9.848275 17 S 16.183814 10.417794 4.053628 18 Au 12.696449 8.979725 7.032034 19 Au 11.541682 10.461613 9.378936 20 S 12.473122 11.402975 11.424308 21 Au 10.806342 11.437879 4.665764 22 S 11.895254 12.202538 2.629318 23 Au 12.729673 6.596446 8.507718 24 S 11.129958 16.282299 4.536708 25 S 11.581439 15.962476 10.022059 26 Au 10.480597 7.010018 7.018905 27 S 14.355422 5.625008 10.003285 28 Au 12.835288 6.491906 5.659691 29 S 14.885592 5.930019 4.525982 30 S 16.378049 9.834755 9.542414 31 Au 8.393666 5.763592 8.347095 32 S 6.648278 4.523655 9.462345 33 S 7.258801 4.463312 4.014885 34 S 6.590473 15.179381 4.032777 35 Au 9.590564 8.398462 9.367349 36 S 9.911564 7.131625 11.419053 37 Au 10.885310 8.604897 4.655152 38 S 10.982654 7.294712 2.600384 39 Au 7.113487 13.484881 8.363534 40 Au 5.553336 9.299252 5.592630 41 S 4.017225 7.830698 4.456778 42 S 6.928780 15.577612 9.549993 43 Au 5.284719 6.432410 9.584391 44 Au 5.619179 6.121187 4.307736 45 Au 9.259885 15.797643 9.707780 46 Au 8.845030 15.760373 4.352675 47 Au 15.399923 7.705306 9.687316 48 Au 15.549723 8.172657 4.347763 49 Au 10.955949 5.243883 3.757885 50 S 10.992864 3.071223 4.674457 51 Au 11.056324 3.337675 7.002272 52 Au 10.587849 5.204337 10.252066 53 S 11.217665 3.129635 9.328221 54 Au 13.690843 13.184706 3.789466 55 S 15.547536 14.304665 4.715671 56 Au 15.238867 14.264190 7.040370 57 Au 13.829523 12.944365 10.272119 58 S 15.307029 14.539873 9.365526 59 Au 5.457953 11.576294 3.717096 60 S 3.553029 12.638515 4.609666 61 Au 3.694177 12.391896 6.934355 62 Au 5.489834 11.822713 10.201231 63 S 3.390343 12.338433 9.256700 64 Au 10.003235 9.998124 7.010889 65 C 3.835202 8.352037 2.702400 66 C 6.825003 3.065750 5.131815 67 C 2.555923 8.210498 8.668732 68 C 7.131852 4.266863 11.219964 69 C 3.100297 14.106609 9.662135 70 C 2.126841 11.562546 4.178715 71 C 8.200448 11.907596 1.862775 72 C 7.285098 9.746673 12.094341 73 C 6.444925 15.264384 11.295589 74 C 12.180677 17.313557 8.926472 75 C 11.693504 16.175009 2.788850 76 C 5.585174 16.237756 5.156627 77 C 12.588249 10.684299 1.865587 78 C 15.300135 16.082253 4.318656 79 C 16.991700 13.928590 9.779246 80 C 11.117559 12.427288 12.119980 81 C 16.370201 10.389002 11.295574 82 C 15.200168 4.413955 8.905318 83 C 14.521351 5.475789 2.781694 84 C 17.627923 10.720434 5.153399 85 C 9.303308 7.421618 1.870549 86 C 12.666645 2.407979 4.305153 87 C 9.850111 1.970212 9.730119 88 C 11.460055 7.786598 12.157572 89 H 3.257164 7.572938 2.188307 90 H 4.809000 8.484397 2.219013 91 H 3.288187 9.302555 2.681003 92 H 6.523618 3.420981 6.122060 93 H 7.721658 2.440004 5.216523 94 H 6.012346 2.496758 4.664283 95 H 1.846056 7.479510 9.075179 96 H 2.888957 7.903988 7.671432 97 H 2.086371 9.200551 8.614273 98 H 7.930687 3.516990 11.242355 99 H 6.250438 3.898052 11.759004 100 H 7.493620 5.194696 11.674031 101 H 2.988618 14.184863 10.751015 102 H 2.167495 14.416781 9.173934 103 H 3.929944 14.732994 9.316553 104 H 2.265197 10.546114 4.564278 105 H 2.032631 11.551607 3.085081 106 H 1.229302 12.011455 4.623678 107 H 7.596326 12.364030 1.068700 108 H 9.119098 11.480697 1.441742 109 H 8.460697 12.657041 2.617301 110 H 8.246875 9.456424 12.535051 111 H 7.001447 9.015571 11.329093 112 H 6.513486 9.796074 12.873244 113 H 7.064404 14.485932 11.752026 114 H 5.394765 14.949903 11.307127 115 H 6.561366 16.208099 11.844137 116 H 11.720753 17.264991 7.933132 117 H 13.268467 17.193502 8.840161 118 H 11.943184 18.271675 9.407243 119 H 11.305793 17.054586 2.261353 120 H 11.339423 15.255919 2.311746 121 H 12.788405 16.189236 2.785232 122 H 4.581874 15.795019 5.190763 123 H 5.540081 17.246423 4.726496 124 H 6.012231 16.267256 6.164230 125 H 13.267294 10.989608 1.059946 126 H 11.750019 10.106934 1.455789 127 H 13.121677 10.070411 2.599048 128 H 15.358409 16.193786 3.228602 129 H 16.111687 16.648350 4.793158 130 H 14.332815 16.437760 4.690491 131 H 17.718164 14.603507 9.309255 132 H 17.138167 12.907629 9.409944 133 H 17.104470 13.966985 10.870250 134 H 10.380993 11.746286 12.564115 135 H 10.631820 13.029739 11.344618 136 H 11.548239 13.078613 12.891242 137 H 16.632565 11.452770 11.318711 138 H 17.131122 9.806358 11.829991 139 H 15.389028 10.243769 11.757855 140 H 15.362255 4.822329 7.901954 141 H 14.547642 3.533090 8.851562 142 H 16.159912 4.145912 9.364532 143 H 14.039620 4.491378 2.779715 144 H 15.477603 5.426026 2.245232 145 H 13.859174 6.206779 2.306136 146 H 17.761643 11.808435 5.209048 147 H 18.509728 10.255543 4.693884 148 H 17.464395 10.312961 6.156977 149 H 9.217495 6.658605 1.086493 150 H 9.196819 8.423739 1.436156 151 H 8.526751 7.273462 2.628543 152 H 12.762606 2.336020 3.214651 153 H 12.734255 1.406744 4.748920 154 H 13.448613 3.054384 4.718862 155 H 9.788006 1.890782 10.822831 156 H 10.106964 0.992405 9.302774 157 H 8.897868 2.319663 9.315636 158 H 12.243298 7.903896 11.401660 159 H 11.784775 7.084604 12.935300 160 H 11.233787 8.763814 12.602045 ---------------------------------------------------------------------- Energy is -20.842965695 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.745 4.544 Dihedral: 7 39 9 40 -5.017 -5.496 Dihedral: 40 9 31 10 5.509 5.258 Dihedral: 10 31 23 28 -5.003 -5.341 Dihedral: 28 23 12 14 5.102 4.829 Dihedral: 14 12 6 13 -4.848 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 367 -18979.0253757 -0.0000372 0.000643 0.018996 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624243Ha -20.4418331Ha 1.47E-02 343.0m 1 Ef -18978.617305Ha -20.4348949Ha 1.15E-02 343.0m 2 Ef -18978.625118Ha -20.4427076Ha 2.52E-03 343.1m 3 Ef -18978.624409Ha -20.4419993Ha 1.23E-03 343.1m 4 Ef -18978.624302Ha -20.4418917Ha 8.43E-04 343.2m 5 Ef -18978.624263Ha -20.4418532Ha 5.80E-04 343.2m 6 Ef -18978.624261Ha -20.4418506Ha 9.17E-05 343.3m 7 Ef -18978.624282Ha -20.4418715Ha 3.90E-05 343.3m 8 Ef -18978.624286Ha -20.4418760Ha 1.86E-05 343.4m 9 Ef -18978.624288Ha -20.4418775Ha 1.07E-05 343.4m 10 Ef -18978.624288Ha -20.4418784Ha 6.37E-06 343.5m 11 Ef -18978.624289Ha -20.4418794Ha 2.51E-06 343.5m 12 Ef -18978.624290Ha -20.4418799Ha 1.06E-06 343.6m 13 Ef -18978.624290Ha -20.4418801Ha 6.35E-07 343.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17011Ha -4.629eV Energy of Lowest Unoccupied Molecular Orbital: -0.11758Ha -3.199eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.597759 21.007476 17.673000 0.000054 0.000045 -0.000000 df S 14.143429 21.594542 21.521177 0.000004 0.000073 -0.000085 df Au 15.859456 18.814493 8.788009 0.000275 0.000156 0.000261 df S 13.667095 19.898581 4.888534 0.000023 0.000250 0.000177 df Au 18.018728 24.268205 13.245693 -0.000329 0.000224 -0.000037 df Au 21.844579 26.615520 16.070517 -0.000867 0.000094 -0.000070 df Au 13.664037 25.284998 10.416300 0.000955 -0.000104 -0.000299 df Au 14.682745 15.458793 13.203753 0.000182 -0.000007 0.000277 df Au 10.716315 17.614285 15.951204 0.000988 -0.000765 -0.000083 df Au 16.045629 11.167638 10.408146 -0.000448 0.000636 0.000459 df Au 23.346318 22.531841 13.301898 -0.000280 0.000073 -0.000043 df Au 27.303866 20.289168 15.888029 -0.000268 0.001144 -0.000331 df Au 21.993177 26.855962 10.695659 0.000981 -0.000087 -0.000323 df Au 27.063984 20.284285 10.504222 0.000390 -0.000843 -0.000305 df Au 13.514703 20.947227 13.198641 -0.000079 0.000082 -0.000059 df S 7.486995 15.787869 18.605170 0.000108 0.000079 0.000272 df S 30.586852 19.684330 7.665259 -0.000126 0.000319 -0.000085 df Au 23.991323 16.970281 13.286698 -0.000096 -0.000081 0.000104 df Au 21.809798 19.769967 17.722852 -0.000009 0.000119 -0.000061 df S 23.567401 21.551194 21.589179 -0.000233 0.000121 0.000239 df Au 20.423072 21.613317 8.819467 0.000415 -0.000274 -0.000032 df S 22.479460 23.057454 4.969610 -0.000075 -0.000188 0.000073 df Au 24.055115 12.465387 16.077462 0.000733 0.000762 0.000163 df S 21.032258 30.767837 8.569286 0.000455 0.000107 0.000362 df S 21.886409 30.169293 18.933750 0.000278 0.000092 0.000365 df Au 19.805432 13.245923 13.262881 -0.000243 -0.000021 0.000204 df S 27.133142 10.629042 18.897052 -0.000310 -0.000235 -0.000002 df Au 24.254875 12.267401 10.695791 -0.000423 -0.000619 -0.000229 df S 28.130444 11.204912 8.554129 -0.000182 0.000240 -0.000241 df S 30.951758 18.588261 18.033346 0.000224 0.000007 0.000529 df Au 15.862292 10.889883 15.774448 0.000787 -0.000557 -0.000118 df S 12.564695 8.546898 17.883768 -0.000288 -0.000145 -0.000269 df S 13.716503 8.428758 7.590096 0.000055 -0.000243 -0.000371 df S 12.451264 28.687890 7.625207 0.000192 -0.000210 -0.000260 df Au 18.124883 15.868702 17.702074 -0.000199 -0.000220 0.000261 df S 18.735205 13.478125 21.580190 -0.000300 0.000195 -0.000026 df Au 20.567646 16.259270 8.797122 0.000013 0.000105 -0.000013 df S 20.749524 13.784956 4.914438 0.000198 0.000132 0.000049 df Au 13.443462 25.484049 15.807122 -0.001187 -0.000130 -0.000086 df Au 10.494712 17.571717 10.564167 -0.000811 0.000560 -0.000146 df S 7.593548 14.797521 8.416493 0.000062 -0.000079 0.000037 df S 13.093270 29.438809 18.049458 0.000035 -0.000026 0.000183 df Au 9.990597 12.155631 18.109621 0.000075 0.000119 0.000019 df Au 10.618332 11.564859 8.138908 -0.000338 0.000103 -0.000174 df Au 17.498638 29.854999 18.345268 -0.000024 -0.000108 0.000147 df Au 16.713062 29.785068 8.224167 -0.000388 0.000045 -0.000110 df Au 29.104205 14.561490 18.303785 0.000035 -0.000257 -0.000022 df Au 29.384123 15.443332 8.218116 -0.000218 0.000069 0.000192 df Au 20.701722 9.908383 7.100185 0.000178 -0.000104 -0.000024 df S 20.772104 5.804038 8.832668 -0.000003 -0.000039 -0.000048 df Au 20.892208 6.307774 13.231978 -0.000139 -0.000080 0.000082 df Au 20.009247 9.835669 19.373807 -0.000017 0.000174 -0.000163 df S 21.197445 5.915420 17.628524 -0.000024 0.000201 0.000021 df Au 25.873134 24.911753 7.162213 0.000378 -0.000063 0.000072 df S 29.379972 27.029536 8.913105 -0.000024 0.000102 -0.000211 df Au 28.794677 26.956702 13.306827 0.000003 -0.000041 0.000590 df Au 26.131351 24.461879 19.409812 0.000123 -0.000014 -0.000104 df S 28.923805 27.478233 17.699192 -0.000073 0.000245 -0.000250 df Au 10.313810 21.879377 7.024784 0.000168 -0.000038 -0.000016 df S 6.714050 23.885704 8.711301 -0.000020 0.000061 -0.000033 df Au 6.981153 23.419174 13.104271 -0.000027 -0.000160 -0.000036 df Au 10.374508 22.340556 19.278146 0.000354 0.000015 0.000010 df S 6.406745 23.316314 17.493601 -0.000195 0.000183 -0.000105 df Au 18.902806 18.891856 13.248186 -0.000196 0.000039 -0.000014 df C 7.250761 15.785615 5.101925 -0.000052 0.000089 0.000274 df C 12.896027 5.791409 9.705300 -0.000118 -0.000237 0.000233 df C 4.832285 15.511528 16.372659 0.000091 -0.000001 -0.000012 df C 13.477376 8.063286 21.205405 0.000191 -0.000174 0.000463 df C 5.858370 26.657276 18.260819 0.000107 -0.000155 -0.000199 df C 4.020233 21.851720 7.896790 0.000032 -0.000090 -0.000018 df C 15.497141 22.508894 3.522579 -0.000086 -0.000089 0.000133 df C 13.766139 18.412698 22.852872 -0.000096 -0.000227 0.000011 df C 12.180642 28.843893 21.349261 0.000198 0.000108 0.000047 df C 23.015060 32.720276 16.855692 -0.000115 -0.000335 0.000104 df C 22.098280 30.564133 5.265674 0.000117 -0.000005 -0.000535 df C 10.556236 30.687044 9.754520 -0.000210 0.000209 0.000105 df C 23.787461 20.186949 3.526839 -0.000058 0.000179 -0.000158 df C 28.914507 30.388096 8.160221 0.000049 -0.000065 0.000116 df C 32.106628 26.322550 18.482501 0.000141 -0.000194 0.000102 df C 21.005775 23.489072 22.901682 0.000288 -0.000043 -0.000214 df C 30.934213 19.634535 21.345543 -0.000189 -0.000193 -0.000448 df C 28.726553 8.342537 16.815972 0.000095 0.000022 0.000079 df C 27.442719 10.348771 5.257481 0.000066 0.000066 0.000477 df C 33.313506 20.252722 9.750310 0.000156 0.000127 0.000001 df C 17.574221 14.023845 3.537669 0.000188 -0.000102 0.000008 df C 23.935377 4.550917 8.134617 0.000173 -0.000075 0.000017 df C 18.613029 3.724094 18.388311 -0.000158 -0.000150 -0.000152 df C 21.662843 14.716230 22.972616 0.000477 0.000048 0.000361 df H 6.159037 14.314460 4.130013 0.000017 -0.000164 0.000199 df H 9.090777 16.034392 4.190710 -0.000144 -0.000301 -0.000077 df H 6.218205 17.581070 5.063034 0.000137 0.000083 -0.000064 df H 12.324017 6.466518 11.575177 0.000258 0.000050 -0.000277 df H 14.591410 4.609543 9.869578 -0.000090 0.000240 -0.000130 df H 11.360085 4.714276 8.823387 0.000161 -0.000011 0.000083 df H 3.489751 14.129891 17.138651 0.000108 0.000085 -0.000067 df H 5.464950 14.930708 14.489115 -0.000283 0.000221 -0.000170 df H 3.944875 17.382871 16.266306 0.000058 -0.000047 -0.000052 df H 14.985226 6.645036 21.250327 0.000004 0.000310 -0.000237 df H 11.810144 7.370777 22.224293 -0.000008 0.000203 -0.000197 df H 14.162905 9.817150 22.060505 0.000230 -0.000226 -0.000250 df H 5.648709 26.803453 20.318604 0.000010 0.000063 -0.000161 df H 4.094809 27.243081 17.339649 0.000037 0.000177 -0.000055 df H 7.425174 27.842047 17.607271 0.000045 -0.000102 0.000212 df H 4.280660 19.931210 8.626580 -0.000074 -0.000257 0.000106 df H 3.843091 21.829125 5.830163 0.000065 0.000046 -0.000128 df H 2.323943 22.701468 8.736001 -0.000024 0.000203 0.000244 df H 14.354639 23.375249 2.024332 -0.000190 -0.000044 -0.000165 df H 17.232640 21.702786 2.723137 0.000044 -0.000142 0.000023 df H 15.991778 23.921702 4.951850 0.000021 0.000223 0.000165 df H 15.582467 17.862853 23.686185 -0.000083 0.000261 0.000003 df H 13.232168 17.034677 21.403511 -0.000062 -0.000298 0.000094 df H 12.306845 18.502842 24.323115 0.000097 -0.000262 -0.000025 df H 13.352199 27.371409 22.208479 0.000062 0.000187 -0.000059 df H 10.195836 28.249732 21.370362 -0.000166 -0.000057 -0.000177 df H 12.400575 30.626189 22.387612 0.000100 0.000061 -0.000003 df H 22.143719 32.622767 14.979496 -0.000064 0.000012 -0.000374 df H 25.070457 32.493337 16.691035 0.000176 -0.000270 -0.000066 df H 22.566178 34.532088 17.761896 -0.000143 0.000266 0.000288 df H 21.367544 32.227840 4.268517 0.000104 0.000058 0.000368 df H 21.427364 28.827187 4.364687 -0.000016 0.000024 0.000100 df H 24.167568 30.583230 5.260705 -0.000532 -0.000219 0.000304 df H 8.659063 29.852883 9.821740 -0.000061 0.000024 0.000109 df H 10.471665 32.594698 8.945948 -0.000140 0.000088 -0.000167 df H 11.366031 30.739548 11.658039 -0.000139 -0.000366 -0.000003 df H 25.072395 20.764483 2.006959 -0.000063 -0.000241 0.000196 df H 22.204809 19.095176 2.751689 0.000126 0.000021 0.000034 df H 24.795252 19.027832 4.913342 0.000007 0.000044 -0.000316 df H 29.026372 30.596930 6.100357 -0.000046 -0.000075 0.000134 df H 30.450015 31.456800 9.054923 0.000008 0.000175 0.000017 df H 27.087689 31.065037 8.861884 0.000007 0.000076 0.000022 df H 33.478667 27.599834 17.595002 -0.000066 0.000089 -0.000197 df H 32.385990 24.393102 17.784380 -0.000197 -0.000317 -0.000165 df H 32.319641 26.394494 20.544653 0.000029 -0.000043 0.000150 df H 19.613324 22.204591 23.743621 0.000063 -0.000023 -0.000075 df H 20.086864 24.625719 21.435783 -0.000059 0.000160 -0.000110 df H 21.819029 24.721706 24.357409 0.000057 0.000153 0.000100 df H 31.431990 21.644093 21.390409 0.000042 -0.000369 0.000117 df H 32.369617 18.532502 22.358082 -0.000067 0.000353 -0.000096 df H 29.078898 19.362550 22.217231 0.000270 0.000007 -0.000168 df H 29.031112 9.118236 14.921509 0.000147 -0.000070 0.000159 df H 27.493541 6.678144 16.712562 -0.000145 0.000149 0.000299 df H 30.540264 7.834850 17.682576 -0.000086 0.000108 -0.000219 df H 26.535307 8.487295 5.251692 -0.000126 -0.000037 0.000013 df H 29.250053 10.258784 4.243197 0.000059 0.000040 -0.000059 df H 26.188561 11.729308 4.360762 -0.000277 -0.000015 -0.000149 df H 33.563918 22.308116 9.862670 0.000070 -0.000042 -0.000091 df H 34.981464 19.376571 8.884901 -0.000147 0.000018 0.000148 df H 32.998745 19.477707 11.642989 0.000086 0.000164 -0.000295 df H 17.408749 12.582734 2.055993 -0.000057 -0.000153 -0.000199 df H 17.372397 15.917628 2.717429 -0.000246 -0.000073 -0.000161 df H 16.108367 13.745253 4.971940 -0.000018 -0.000032 0.000147 df H 24.117564 4.415633 6.073855 -0.000143 0.000160 0.000137 df H 24.062782 2.658338 8.972895 -0.000017 0.000031 -0.000038 df H 25.412987 5.772063 8.917978 0.000112 0.000025 0.000056 df H 18.495429 3.574039 20.452894 -0.000106 0.000160 -0.000080 df H 19.098340 1.875888 17.581159 0.000000 -0.000126 0.000089 df H 16.813926 4.384764 17.605116 0.000044 0.000047 0.000113 df H 23.140057 14.937093 21.541838 -0.000297 -0.000151 0.000018 df H 22.279295 13.391033 24.441765 -0.000171 0.000025 -0.000059 df H 21.235898 16.563015 23.811469 0.000130 -0.000305 0.000075 df binding energy -20.8430026Ha -567.16720eV -13079.443kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.4849526Ha Electrostatic = 3.3988696Ha Exchange-correlation = 7.3382807Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011226Ha ===================== Total DFT-D energy = -18979.0254127Ha Total Energy Binding E Time Iter Ef -18979.025413Ha -20.8430026Ha 343.9m 15 Df binding energy extrapolated to T=0K -20.8430026 Ha -567.16720 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 368 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.783156 11.116677 9.352149 2 S 7.484380 11.427339 11.388516 3 Au 8.392463 9.956201 4.650414 4 S 7.232315 10.529876 2.586901 5 Au 9.535100 12.842181 7.009319 6 Au 11.559653 14.084327 8.504151 7 Au 7.230697 13.380245 5.512068 8 Au 7.769774 8.180441 6.987125 9 Au 5.670829 9.321078 8.441014 10 Au 8.490981 5.909660 5.507754 11 Au 12.354339 11.923337 7.039061 12 Au 14.448584 10.736565 8.407583 13 Au 11.638288 14.211563 5.659899 14 Au 14.321644 10.733981 5.558595 15 Au 7.151673 11.084795 6.984420 16 S 3.961947 8.354581 9.845432 17 S 16.185865 10.416499 4.056280 18 Au 12.695662 8.980286 7.031018 19 Au 11.541248 10.461816 9.378530 20 S 12.471331 11.404401 11.424501 21 Au 10.807424 11.437275 4.667061 22 S 11.895618 12.201479 2.629804 23 Au 12.729419 6.596399 8.507827 24 S 11.129792 16.281638 4.534671 25 S 11.581789 15.964903 10.019309 26 Au 10.480583 7.009441 7.018414 27 S 14.358241 5.624647 9.999889 28 Au 12.835127 6.491629 5.659969 29 S 14.885990 5.929384 4.526650 30 S 16.378965 9.836484 9.542836 31 Au 8.393964 5.762678 8.347479 32 S 6.648950 4.522823 9.463683 33 S 7.258461 4.460307 4.016506 34 S 6.588925 15.180977 4.035086 35 Au 9.591275 8.397356 9.367534 36 S 9.914244 7.132317 11.419745 37 Au 10.883930 8.604035 4.655237 38 S 10.980175 7.294685 2.600609 39 Au 7.113974 13.485578 8.364769 40 Au 5.553562 9.298552 5.590316 41 S 4.018332 7.830511 4.453816 42 S 6.928660 15.578347 9.551362 43 Au 5.286796 6.432483 9.583198 44 Au 5.618979 6.119860 4.306925 45 Au 9.259881 15.798585 9.707898 46 Au 8.844172 15.761579 4.352042 47 Au 15.401282 7.705609 9.685946 48 Au 15.549408 8.172259 4.348839 49 Au 10.954879 5.243291 3.757256 50 S 10.992124 3.071365 4.674047 51 Au 11.055680 3.337930 7.002061 52 Au 10.588438 5.204812 10.252177 53 S 11.217205 3.130305 9.328613 54 Au 13.691473 13.182732 3.790080 55 S 15.547211 14.303415 4.716612 56 Au 15.237487 14.264872 7.041670 57 Au 13.828115 12.944669 10.271230 58 S 15.305819 14.540855 9.366009 59 Au 5.457833 11.578068 3.717356 60 S 3.552922 12.639770 4.609822 61 Au 3.694267 12.392893 6.934482 62 Au 5.489953 11.822113 10.201556 63 S 3.390304 12.338462 9.257215 64 Au 10.002934 9.997140 7.010638 65 C 3.836937 8.353388 2.699823 66 C 6.824283 3.064682 5.135823 67 C 2.557135 8.208347 8.664038 68 C 7.131920 4.266907 11.221417 69 C 3.100116 14.106423 9.663209 70 C 2.127416 11.563432 4.178802 71 C 8.200734 11.911194 1.864069 72 C 7.284727 9.743580 12.093219 73 C 6.445718 15.263531 11.297543 74 C 12.179045 17.314824 8.919648 75 C 11.693906 16.173843 2.786475 76 C 5.586119 16.238884 5.161870 77 C 12.587782 10.682474 1.866323 78 C 15.300898 16.080688 4.318203 79 C 16.990096 13.929294 9.780518 80 C 11.115777 12.429881 12.119048 81 C 16.369681 10.390148 11.295575 82 C 15.201437 4.414681 8.898629 83 C 14.522062 5.476334 2.782139 84 C 17.628748 10.717279 5.159642 85 C 9.299877 7.421099 1.872054 86 C 12.666056 2.408242 4.304654 87 C 9.849591 1.970706 9.730675 88 C 11.463483 7.787493 12.156585 89 H 3.259222 7.574886 2.185509 90 H 4.810632 8.485035 2.217628 91 H 3.290532 9.303502 2.679242 92 H 6.521589 3.421934 6.125320 93 H 7.721442 2.439265 5.222756 94 H 6.011498 2.494688 4.669135 95 H 1.846697 7.477216 9.069383 96 H 2.891927 7.900991 7.667309 97 H 2.087538 9.198619 8.607759 98 H 7.929840 3.516401 11.245189 99 H 6.249659 3.900447 11.760590 100 H 7.494687 5.195012 11.673916 101 H 2.989168 14.183776 10.752142 102 H 2.166880 14.416418 9.175747 103 H 3.929233 14.733377 9.317366 104 H 2.265228 10.547142 4.564990 105 H 2.033676 11.551475 3.085189 106 H 1.229778 12.013100 4.622892 107 H 7.596148 12.369649 1.071230 108 H 9.119121 11.484620 1.441022 109 H 8.462484 12.658819 2.620406 110 H 8.245886 9.452615 12.534189 111 H 7.002162 9.014363 11.326250 112 H 6.512502 9.791282 12.871238 113 H 7.065680 14.484326 11.752221 114 H 5.395404 14.949114 11.308709 115 H 6.562102 16.206681 11.847014 116 H 11.717951 17.263225 7.926808 117 H 13.266714 17.194734 8.832515 118 H 11.941507 18.273594 9.399190 119 H 11.307217 17.054238 2.258802 120 H 11.338873 15.254690 2.309693 121 H 12.788926 16.183948 2.783845 122 H 4.582179 15.797465 5.197441 123 H 5.541367 17.248371 4.733992 124 H 6.014645 16.266668 6.169168 125 H 13.267740 10.988091 1.062037 126 H 11.750279 10.104732 1.456131 127 H 13.121082 10.069095 2.600028 128 H 15.360095 16.191198 3.228170 129 H 16.113454 16.646222 4.791659 130 H 14.334188 16.438909 4.689507 131 H 17.716147 14.605203 9.310874 132 H 17.137928 12.908274 9.411088 133 H 17.102818 13.967365 10.871762 134 H 10.378924 11.750163 12.564583 135 H 10.629511 13.031369 11.343328 136 H 11.546133 13.082163 12.889386 137 H 16.633093 11.453561 11.319317 138 H 17.129264 9.806978 11.831387 139 H 15.387890 10.246220 11.756852 140 H 15.362603 4.825163 7.896122 141 H 14.548955 3.533922 8.843907 142 H 16.161212 4.146024 9.357216 143 H 14.041880 4.491283 2.779076 144 H 15.478462 5.428715 2.245403 145 H 13.858390 6.206882 2.307616 146 H 17.761261 11.804947 5.219100 147 H 18.511393 10.253640 4.701687 148 H 17.462184 10.307158 6.161205 149 H 9.212313 6.658496 1.087985 150 H 9.193077 8.423246 1.438001 151 H 8.524181 7.273674 2.631037 152 H 12.762465 2.336653 3.214146 153 H 12.733476 1.406732 4.748251 154 H 13.447974 3.054444 4.719191 155 H 9.787360 1.891300 10.823205 156 H 10.106406 0.992677 9.303549 157 H 8.897547 2.320317 9.316226 158 H 12.245191 7.904369 11.399450 159 H 11.789695 7.086230 12.934025 160 H 11.237553 8.764770 12.600487 ---------------------------------------------------------------------- Energy is -20.843002633 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.733 4.544 Dihedral: 7 39 9 40 -4.982 -5.496 Dihedral: 40 9 31 10 5.498 5.258 Dihedral: 10 31 23 28 -5.008 -5.341 Dihedral: 28 23 12 14 5.106 4.829 Dihedral: 14 12 6 13 -4.836 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 368 -18979.0254127 -0.0000369 0.000590 0.012506 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624273Ha -20.4418626Ha 1.47E-02 344.0m 1 Ef -18978.617346Ha -20.4349355Ha 1.15E-02 344.0m 2 Ef -18978.625157Ha -20.4427468Ha 2.53E-03 344.1m 3 Ef -18978.624446Ha -20.4420355Ha 1.23E-03 344.1m 4 Ef -18978.624339Ha -20.4419285Ha 8.41E-04 344.1m 5 Ef -18978.624300Ha -20.4418903Ha 5.79E-04 344.2m 6 Ef -18978.624298Ha -20.4418881Ha 9.16E-05 344.2m 7 Ef -18978.624319Ha -20.4419092Ha 3.90E-05 344.3m 8 Ef -18978.624324Ha -20.4419138Ha 1.87E-05 344.3m 9 Ef -18978.624325Ha -20.4419153Ha 1.07E-05 344.4m 10 Ef -18978.624326Ha -20.4419161Ha 6.45E-06 344.4m 11 Ef -18978.624327Ha -20.4419171Ha 2.53E-06 344.5m 12 Ef -18978.624328Ha -20.4419176Ha 1.08E-06 344.5m 13 Ef -18978.624328Ha -20.4419177Ha 6.46E-07 344.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17009Ha -4.628eV Energy of Lowest Unoccupied Molecular Orbital: -0.11758Ha -3.200eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.598739 21.006520 17.675762 0.000039 0.000099 0.000178 df S 14.142815 21.591711 21.521198 -0.000027 0.000035 -0.000255 df Au 15.858377 18.816042 8.788858 0.000239 0.000172 0.000278 df S 13.666347 19.902017 4.889678 -0.000096 0.000188 0.000270 df Au 18.018479 24.266298 13.246043 -0.000328 0.000205 -0.000041 df Au 21.841958 26.616522 16.069430 -0.000902 0.000109 -0.000068 df Au 13.664060 25.285736 10.417463 0.000945 -0.000097 -0.000317 df Au 14.681835 15.457073 13.200772 0.000183 -0.000065 0.000134 df Au 10.715115 17.614837 15.950236 0.000867 -0.000766 0.000086 df Au 16.045324 11.165801 10.408455 -0.000464 0.000628 0.000418 df Au 23.348680 22.533025 13.303488 -0.000132 -0.000021 -0.000007 df Au 27.303737 20.287503 15.888479 -0.000301 0.001113 -0.000348 df Au 21.992734 26.856667 10.695387 0.000990 -0.000024 -0.000295 df Au 27.062767 20.284778 10.504144 0.000287 -0.000832 -0.000254 df Au 13.514783 20.947292 13.200701 -0.000065 0.000092 -0.000000 df S 7.487062 15.785451 18.600724 0.000090 0.000042 0.000070 df S 30.588447 19.680404 7.669334 -0.000203 0.000118 -0.000029 df Au 23.990759 16.971254 13.284487 -0.000112 0.000040 0.000036 df Au 21.810068 19.769076 17.721747 -0.000008 0.000105 -0.000095 df S 23.565834 21.551948 21.588607 -0.000086 0.000093 0.000160 df Au 20.424262 21.612081 8.822241 0.000425 -0.000288 0.000051 df S 22.479725 23.056751 4.971040 0.000045 -0.000059 0.000061 df Au 24.054315 12.464829 16.076979 0.000682 0.000725 0.000139 df S 21.031513 30.766547 8.564885 0.000338 0.000031 0.000292 df S 21.885332 30.172428 18.929435 0.000183 -0.000025 0.000360 df Au 19.805581 13.245582 13.261867 -0.000117 0.000027 0.000115 df S 27.138467 10.630292 18.891402 -0.000121 -0.000100 0.000013 df Au 24.253570 12.266276 10.696151 -0.000541 -0.000587 -0.000119 df S 28.130983 11.202437 8.555879 -0.000051 0.000194 -0.000230 df S 30.953386 18.591889 18.032987 0.000248 0.000122 0.000443 df Au 15.863183 10.888625 15.775693 0.000742 -0.000658 -0.000055 df S 12.566560 8.545993 17.886256 -0.000253 -0.000050 -0.000014 df S 13.715342 8.425694 7.593380 0.000053 -0.000302 -0.000272 df S 12.449168 28.689983 7.628131 0.000067 -0.000150 -0.000234 df Au 18.126305 15.866806 17.702235 -0.000167 -0.000250 0.000307 df S 18.739538 13.478859 21.581957 -0.000097 0.000214 -0.000016 df Au 20.565848 16.257233 8.797367 0.000031 0.000025 0.000033 df S 20.745648 13.784580 4.914339 0.000204 0.000188 0.000156 df Au 13.444035 25.485597 15.808759 -0.001201 -0.000068 -0.000043 df Au 10.494957 17.571370 10.560666 -0.000881 0.000485 -0.000302 df S 7.594561 14.797881 8.411515 0.000108 -0.000116 -0.000046 df S 13.092274 29.440480 18.050568 0.000087 0.000041 -0.000041 df Au 9.994733 12.155913 18.107637 0.000160 0.000136 -0.000000 df Au 10.617892 11.563570 8.138159 -0.000351 0.000098 -0.000117 df Au 17.497842 29.856674 18.344869 0.000035 -0.000131 0.000183 df Au 16.712604 29.786293 8.222340 -0.000277 0.000116 -0.000079 df Au 29.106333 14.563459 18.301081 -0.000082 -0.000383 0.000028 df Au 29.382651 15.441707 8.220351 -0.000245 0.000232 0.000128 df Au 20.699662 9.907370 7.098526 0.000150 -0.000166 -0.000039 df S 20.771331 5.804105 8.831626 -0.000031 0.000055 -0.000038 df Au 20.891200 6.308357 13.231203 -0.000150 -0.000062 0.000014 df Au 20.010055 9.836364 19.374694 -0.000048 0.000163 -0.000189 df S 21.196632 5.916658 17.628899 -0.000053 0.000266 0.000108 df Au 25.873505 24.908845 7.163852 0.000334 -0.000133 0.000053 df S 29.380011 27.027021 8.915423 0.000046 0.000056 -0.000178 df Au 28.792306 26.957720 13.308512 -0.000043 -0.000016 0.000564 df Au 26.128669 24.462155 19.408632 0.000086 -0.000060 -0.000116 df S 28.921685 27.479575 17.700774 0.000011 0.000264 -0.000252 df Au 10.313425 21.882848 7.025608 0.000154 -0.000036 -0.000002 df S 6.713422 23.888667 8.711086 -0.000051 0.000010 -0.000055 df Au 6.980995 23.421388 13.103853 -0.000017 -0.000128 -0.000109 df Au 10.374525 22.339184 19.277993 0.000357 0.000015 0.000015 df S 6.406942 23.315508 17.493829 -0.000179 0.000110 -0.000006 df Au 18.902965 18.890087 13.248105 -0.000111 -0.000005 -0.000124 df C 7.252042 15.788447 5.097514 -0.000103 0.000296 -0.000099 df C 12.894454 5.790745 9.709902 -0.000049 -0.000008 -0.000056 df C 4.834011 15.507998 16.367711 0.000143 -0.000018 0.000175 df C 13.477032 8.062498 21.206929 0.000204 -0.000287 0.000277 df C 5.857034 26.656152 18.262837 0.000073 -0.000116 -0.000078 df C 4.021144 21.853626 7.896176 0.000131 -0.000023 -0.000061 df C 15.497709 22.512680 3.524242 -0.000206 0.000018 0.000128 df C 13.766233 18.409296 22.852328 -0.000099 -0.000413 0.000088 df C 12.180989 28.843234 21.351772 0.000121 0.000211 0.000244 df C 23.012346 32.722098 16.847027 0.000003 0.000021 -0.000094 df C 22.099428 30.564082 5.261926 0.000195 0.000193 -0.000301 df C 10.558815 30.688436 9.760571 -0.000109 0.000148 -0.000156 df C 23.786342 20.185174 3.528206 -0.000151 -0.000043 -0.000216 df C 28.916387 30.385130 8.159145 -0.000026 -0.000162 0.000046 df C 32.103870 26.324115 18.484686 -0.000121 -0.000151 0.000105 df C 21.003767 23.490526 22.901210 0.000211 0.000107 -0.000159 df C 30.934514 19.637511 21.345678 -0.000053 -0.000186 -0.000531 df C 28.729219 8.344227 16.807174 0.000127 -0.000091 -0.000145 df C 27.444253 10.348147 5.258113 -0.000012 -0.000067 0.000354 df C 33.313375 20.247179 9.758201 0.000494 0.000136 0.000056 df C 17.569631 14.024766 3.538850 0.000059 -0.000194 -0.000078 df C 23.934653 4.550649 8.132993 0.000096 -0.000033 -0.000070 df C 18.613291 3.724378 18.389642 -0.000173 -0.000070 -0.000010 df C 21.666297 14.718776 22.971917 0.000328 0.000075 0.000310 df H 6.160400 14.318288 4.125909 0.000156 0.000040 0.000379 df H 9.091924 16.036785 4.188153 -0.000405 -0.000374 0.000126 df H 6.219775 17.583011 5.060582 0.000263 -0.000205 -0.000037 df H 12.320341 6.467098 11.579414 0.000127 0.000085 -0.000111 df H 14.590206 4.608145 9.876682 0.000182 0.000081 -0.000091 df H 11.357405 4.713247 8.829343 -0.000003 -0.000032 0.000095 df H 3.491967 14.125119 17.132394 0.000140 0.000035 -0.000100 df H 5.468645 14.926299 14.484900 -0.000234 0.000161 -0.000196 df H 3.945955 17.379515 16.259938 0.000010 0.000131 -0.000060 df H 14.983118 6.642996 21.255084 -0.000095 0.000407 -0.000175 df H 11.809028 7.373172 22.226406 0.000064 0.000237 -0.000199 df H 14.163596 9.816294 22.060626 0.000170 -0.000298 -0.000345 df H 5.648124 26.800042 20.320621 0.000026 -0.000006 -0.000226 df H 4.092756 27.241423 17.342374 0.000001 0.000198 -0.000092 df H 7.422901 27.842437 17.609119 0.000082 -0.000040 0.000163 df H 4.282461 19.932941 8.625455 -0.000058 -0.000293 0.000083 df H 3.844036 21.830567 5.829705 0.000055 0.000019 -0.000065 df H 2.324029 22.702496 8.734950 -0.000060 0.000235 0.000248 df H 14.354144 23.382011 2.028382 -0.000208 -0.000050 -0.000227 df H 17.231885 21.705909 2.721086 0.000217 -0.000189 -0.000064 df H 15.995975 23.922580 4.955509 0.000064 0.000243 0.000252 df H 15.581693 17.858015 23.685538 -0.000230 0.000225 -0.000045 df H 13.233539 17.034002 21.401174 0.000038 -0.000041 0.000253 df H 12.306381 18.497612 24.321527 0.000202 -0.000298 -0.000118 df H 13.353456 27.369689 22.208620 0.000128 0.000098 -0.000035 df H 10.196216 28.249122 21.373160 -0.000160 -0.000032 -0.000164 df H 12.400986 30.624603 22.391161 0.000056 -0.000007 -0.000034 df H 22.140981 32.619251 14.971747 0.000001 -0.000029 -0.000189 df H 25.067260 32.495164 16.683410 -0.000000 -0.000297 -0.000035 df H 22.561712 34.534023 17.750526 -0.000109 0.000064 0.000215 df H 21.369012 32.228508 4.263969 -0.000097 0.000269 0.000210 df H 21.428386 28.826996 4.359994 0.000013 -0.000137 0.000024 df H 24.169148 30.578570 5.257565 -0.000393 -0.000391 0.000276 df H 8.660036 29.857501 9.829177 -0.000133 0.000033 0.000116 df H 10.476096 32.597253 8.955701 -0.000112 -0.000036 -0.000020 df H 11.370013 30.739504 11.663781 -0.000121 -0.000272 0.000055 df H 25.072404 20.764266 2.010248 -0.000096 -0.000189 0.000308 df H 22.204685 19.093285 2.751952 0.000212 0.000023 0.000056 df H 24.793940 19.026929 4.915079 -0.000023 0.000147 -0.000383 df H 29.029722 30.591757 6.099298 0.000011 -0.000065 0.000202 df H 30.453644 31.453163 9.052046 0.000065 0.000190 -0.000014 df H 27.090312 31.066308 8.859796 -0.000084 0.000187 0.000070 df H 33.475755 27.602182 17.596932 0.000017 0.000199 -0.000283 df H 32.385463 24.394198 17.787218 -0.000113 -0.000478 -0.000175 df H 32.317407 26.396110 20.547163 0.000070 -0.000070 0.000266 df H 19.612391 22.207631 23.746513 0.000111 0.000125 -0.000092 df H 20.082661 24.624263 21.435165 -0.000039 0.000049 0.000046 df H 21.817146 24.725216 24.354298 -0.000059 0.000037 -0.000015 df H 31.433309 21.647064 21.390744 0.000037 -0.000270 0.000095 df H 32.368339 18.533928 22.359398 -0.000006 0.000277 -0.000036 df H 29.077791 19.366882 22.216257 0.000085 -0.000005 -0.000078 df H 29.034226 9.122420 14.914373 0.000084 -0.000105 0.000323 df H 27.496096 6.680153 16.701561 -0.000079 0.000127 0.000255 df H 30.541781 7.835806 17.675101 -0.000201 0.000175 -0.000155 df H 26.538385 8.486433 5.250953 -0.000052 0.000092 0.000023 df H 29.252398 10.260233 4.245251 0.000073 0.000038 0.000002 df H 26.189435 11.729056 4.362944 -0.000291 0.000009 -0.000111 df H 33.561812 22.302116 9.875176 0.000015 -0.000172 -0.000018 df H 34.982085 19.372370 8.894703 -0.000333 0.000075 0.000289 df H 32.995021 19.469194 11.648209 0.000079 0.000268 -0.000572 df H 17.400615 12.584533 2.057385 -0.000118 -0.000022 -0.000123 df H 17.369558 15.918552 2.719264 -0.000218 -0.000205 -0.000086 df H 16.105074 13.748707 4.974156 0.000115 0.000025 0.000026 df H 24.118420 4.416224 6.072013 -0.000098 0.000127 0.000029 df H 24.061362 2.657392 8.970688 -0.000003 -0.000063 0.000020 df H 25.412085 5.771047 8.918669 0.000170 0.000077 0.000131 df H 18.494643 3.574273 20.453930 -0.000128 0.000113 -0.000159 df H 19.100109 1.876089 17.583357 -0.000001 -0.000150 0.000088 df H 16.814265 4.383225 17.605014 0.000079 0.000015 0.000098 df H 23.142186 14.939302 21.540262 -0.000400 -0.000181 0.000115 df H 22.285841 13.395272 24.441319 -0.000091 0.000034 -0.000073 df H 21.239404 16.566049 23.809301 0.000153 -0.000343 0.000030 df binding energy -20.8430323Ha -567.16801eV -13079.461kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.4907600Ha Electrostatic = 3.4043123Ha Exchange-correlation = 7.3386077Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011145Ha ===================== Total DFT-D energy = -18979.0254423Ha Total Energy Binding E Time Iter Ef -18979.025442Ha -20.8430323Ha 344.8m 15 Df binding energy extrapolated to T=0K -20.8430323 Ha -567.16801 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 369 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.783674 11.116172 9.353610 2 S 7.484056 11.425841 11.388527 3 Au 8.391892 9.957020 4.650863 4 S 7.231919 10.531694 2.587506 5 Au 9.534969 12.841172 7.009504 6 Au 11.558266 14.084857 8.503576 7 Au 7.230709 13.380635 5.512684 8 Au 7.769293 8.179531 6.985548 9 Au 5.670194 9.321370 8.440501 10 Au 8.490820 5.908688 5.507917 11 Au 12.355589 11.923963 7.039903 12 Au 14.448515 10.735684 8.407821 13 Au 11.638054 14.211936 5.659755 14 Au 14.321000 10.734242 5.558554 15 Au 7.151715 11.084830 6.985510 16 S 3.961983 8.353301 9.843079 17 S 16.186709 10.414421 4.058437 18 Au 12.695363 8.980801 7.029848 19 Au 11.541391 10.461345 9.377944 20 S 12.470502 11.404800 11.424199 21 Au 10.808054 11.436621 4.668529 22 S 11.895758 12.201107 2.630561 23 Au 12.728995 6.596104 8.507571 24 S 11.129397 16.280956 4.532342 25 S 11.581219 15.966561 10.017026 26 Au 10.480662 7.009260 7.017878 27 S 14.361058 5.625308 9.996899 28 Au 12.834436 6.491034 5.660159 29 S 14.886275 5.928074 4.527576 30 S 16.379827 9.838404 9.542646 31 Au 8.394435 5.762012 8.348137 32 S 6.649937 4.522345 9.464999 33 S 7.257847 4.458685 4.018243 34 S 6.587816 15.182085 4.036633 35 Au 9.592028 8.396352 9.367619 36 S 9.916536 7.132705 11.420680 37 Au 10.882978 8.602957 4.655366 38 S 10.978124 7.294486 2.600556 39 Au 7.114277 13.486397 8.365635 40 Au 5.553692 9.298369 5.588464 41 S 4.018869 7.830701 4.451182 42 S 6.928133 15.579231 9.551949 43 Au 5.288985 6.432632 9.582149 44 Au 5.618747 6.119178 4.306528 45 Au 9.259459 15.799472 9.707687 46 Au 8.843929 15.762227 4.351075 47 Au 15.402408 7.706650 9.684515 48 Au 15.548630 8.171399 4.350022 49 Au 10.953789 5.242755 3.756378 50 S 10.991715 3.071400 4.673495 51 Au 11.055147 3.338239 7.001651 52 Au 10.588865 5.205180 10.252647 53 S 11.216774 3.130961 9.328811 54 Au 13.691669 13.181193 3.790947 55 S 15.547232 14.302084 4.717839 56 Au 15.236232 14.265411 7.042561 57 Au 13.826696 12.944815 10.270606 58 S 15.304696 14.541565 9.366846 59 Au 5.457629 11.579904 3.717792 60 S 3.552590 12.641338 4.609708 61 Au 3.694184 12.394065 6.934260 62 Au 5.489962 11.821387 10.201475 63 S 3.390408 12.338036 9.257335 64 Au 10.003018 9.996204 7.010595 65 C 3.837615 8.354886 2.697488 66 C 6.823451 3.064330 5.138259 67 C 2.558049 8.206479 8.661420 68 C 7.131738 4.266490 11.222224 69 C 3.099409 14.105828 9.664277 70 C 2.127898 11.564441 4.178476 71 C 8.201034 11.913197 1.864949 72 C 7.284777 9.741780 12.092931 73 C 6.445902 15.263182 11.298871 74 C 12.177609 17.315789 8.915063 75 C 11.694514 16.173816 2.784491 76 C 5.587484 16.239621 5.165072 77 C 12.587190 10.681534 1.867046 78 C 15.301893 16.079118 4.317633 79 C 16.988636 13.930122 9.781674 80 C 11.114715 12.430651 12.118799 81 C 16.369840 10.391723 11.295647 82 C 15.202848 4.415575 8.893973 83 C 14.522873 5.476004 2.782474 84 C 17.628679 10.714346 5.163818 85 C 9.297448 7.421587 1.872679 86 C 12.665673 2.408100 4.303794 87 C 9.849730 1.970856 9.731380 88 C 11.465311 7.788841 12.156215 89 H 3.259943 7.576912 2.183337 90 H 4.811239 8.486301 2.216275 91 H 3.291363 9.304529 2.677945 92 H 6.519644 3.422241 6.127562 93 H 7.720805 2.438525 5.226515 94 H 6.010080 2.494143 4.672287 95 H 1.847869 7.474691 9.066073 96 H 2.893883 7.898657 7.665079 97 H 2.088109 9.196843 8.604388 98 H 7.928725 3.515322 11.247706 99 H 6.249068 3.901715 11.761708 100 H 7.495052 5.194559 11.673981 101 H 2.988859 14.181971 10.753210 102 H 2.165793 14.415540 9.177189 103 H 3.928030 14.733583 9.318345 104 H 2.266181 10.548058 4.564394 105 H 2.034176 11.552238 3.084947 106 H 1.229823 12.013643 4.622336 107 H 7.595886 12.373227 1.073373 108 H 9.118721 11.486273 1.439937 109 H 8.464706 12.659284 2.622342 110 H 8.245477 9.450054 12.533847 111 H 7.002887 9.014006 11.325014 112 H 6.512257 9.788515 12.870398 113 H 7.066345 14.483416 11.752296 114 H 5.395605 14.948791 11.310189 115 H 6.562319 16.205842 11.848892 116 H 11.716503 17.261364 7.922707 117 H 13.265023 17.195700 8.828480 118 H 11.939144 18.274618 9.393174 119 H 11.307994 17.054592 2.256395 120 H 11.339414 15.254589 2.307210 121 H 12.789762 16.181482 2.782183 122 H 4.582694 15.799909 5.201377 123 H 5.543711 17.249723 4.739153 124 H 6.016752 16.266645 6.172207 125 H 13.267745 10.987976 1.063777 126 H 11.750213 10.103731 1.456270 127 H 13.120388 10.068617 2.600948 128 H 15.361867 16.188461 3.227609 129 H 16.115374 16.644297 4.790137 130 H 14.335576 16.439582 4.688402 131 H 17.714606 14.606446 9.311895 132 H 17.137649 12.908854 9.412591 133 H 17.101635 13.968220 10.873090 134 H 10.378430 11.751772 12.566114 135 H 10.627287 13.030599 11.343001 136 H 11.545136 13.084021 12.887739 137 H 16.633791 11.455133 11.319494 138 H 17.128587 9.807732 11.832084 139 H 15.387304 10.248513 11.756337 140 H 15.364251 4.827377 7.892346 141 H 14.550308 3.534985 8.838085 142 H 16.162015 4.146530 9.353261 143 H 14.043508 4.490827 2.778684 144 H 15.479703 5.429481 2.246490 145 H 13.858852 6.206749 2.308770 146 H 17.760146 11.801772 5.225718 147 H 18.511722 10.251417 4.706874 148 H 17.460213 10.302654 6.163967 149 H 9.208009 6.659448 1.088721 150 H 9.191574 8.423735 1.438973 151 H 8.522438 7.275502 2.632210 152 H 12.762918 2.336965 3.213171 153 H 12.732725 1.406232 4.747084 154 H 13.447496 3.053907 4.719557 155 H 9.786943 1.891424 10.823754 156 H 10.107342 0.992784 9.304712 157 H 8.897726 2.319503 9.316172 158 H 12.246317 7.905538 11.398616 159 H 11.793159 7.088473 12.933789 160 H 11.239409 8.766376 12.599340 ---------------------------------------------------------------------- Energy is -20.843032299 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.734 4.544 Dihedral: 7 39 9 40 -4.961 -5.496 Dihedral: 40 9 31 10 5.476 5.258 Dihedral: 10 31 23 28 -5.009 -5.341 Dihedral: 28 23 12 14 5.123 4.829 Dihedral: 14 12 6 13 -4.846 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 369 -18979.0254423 -0.0000297 0.000572 0.015911 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624236Ha -20.4418259Ha 1.47E-02 344.9m 1 Ef -18978.617336Ha -20.4349260Ha 1.15E-02 345.0m 2 Ef -18978.625150Ha -20.4427396Ha 2.53E-03 345.0m 3 Ef -18978.624441Ha -20.4420311Ha 1.23E-03 345.1m 4 Ef -18978.624334Ha -20.4419235Ha 8.46E-04 345.1m 5 Ef -18978.624295Ha -20.4418845Ha 5.80E-04 345.2m 6 Ef -18978.624292Ha -20.4418821Ha 9.16E-05 345.2m 7 Ef -18978.624313Ha -20.4419031Ha 3.90E-05 345.3m 8 Ef -18978.624318Ha -20.4419076Ha 1.87E-05 345.3m 9 Ef -18978.624319Ha -20.4419091Ha 1.07E-05 345.4m 10 Ef -18978.624320Ha -20.4419100Ha 6.43E-06 345.4m 11 Ef -18978.624321Ha -20.4419110Ha 2.52E-06 345.5m 12 Ef -18978.624322Ha -20.4419115Ha 1.07E-06 345.5m 13 Ef -18978.624322Ha -20.4419116Ha 6.39E-07 345.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17006Ha -4.628eV Energy of Lowest Unoccupied Molecular Orbital: -0.11758Ha -3.199eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.599866 21.006253 17.678180 0.000036 0.000137 0.000317 df S 14.142370 21.588491 21.521717 -0.000031 -0.000058 -0.000334 df Au 15.856521 18.816805 8.789138 0.000156 0.000187 0.000252 df S 13.666066 19.905261 4.890253 -0.000165 0.000051 0.000364 df Au 18.018835 24.264416 13.246091 -0.000273 0.000191 -0.000064 df Au 21.838802 26.616860 16.068827 -0.000964 0.000103 -0.000072 df Au 13.664994 25.286694 10.419052 0.000962 -0.000107 -0.000292 df Au 14.681047 15.455600 13.197562 0.000164 -0.000099 0.000009 df Au 10.714408 17.615968 15.949110 0.000801 -0.000738 0.000213 df Au 16.044445 11.163698 10.408077 -0.000542 0.000558 0.000294 df Au 23.350913 22.534217 13.304818 -0.000013 -0.000097 0.000018 df Au 27.303690 20.285525 15.889347 -0.000233 0.001040 -0.000317 df Au 21.992285 26.857737 10.695763 0.000994 0.000040 -0.000241 df Au 27.061457 20.284365 10.504911 0.000133 -0.000834 -0.000136 df Au 13.515052 20.947465 13.202393 -0.000085 0.000076 0.000042 df S 7.486143 15.782929 18.594739 0.000086 -0.000003 -0.000092 df S 30.591471 19.676757 7.674489 -0.000187 -0.000088 -0.000028 df Au 23.990018 16.971819 13.282279 -0.000130 0.000148 -0.000038 df Au 21.811079 19.768540 17.720718 0.000011 0.000089 -0.000116 df S 23.564058 21.552780 21.588073 0.000129 0.000020 0.000005 df Au 20.424095 21.611222 8.824936 0.000406 -0.000266 0.000145 df S 22.479475 23.055424 4.972243 0.000134 0.000064 0.000030 df Au 24.052624 12.463908 16.076642 0.000573 0.000707 0.000063 df S 21.030360 30.764451 8.559446 0.000152 -0.000068 0.000135 df S 21.884273 30.176410 18.923873 0.000038 -0.000170 0.000342 df Au 19.805758 13.245431 13.260846 0.000079 0.000086 0.000067 df S 27.144516 10.631101 18.885057 0.000074 0.000067 0.000101 df Au 24.252090 12.264653 10.697146 -0.000678 -0.000557 0.000029 df S 28.130878 11.200268 8.557019 0.000087 0.000140 -0.000134 df S 30.953228 18.595276 18.033133 0.000151 0.000141 0.000183 df Au 15.864397 10.887823 15.776491 0.000699 -0.000760 -0.000002 df S 12.569645 8.545971 17.889682 -0.000165 0.000025 0.000270 df S 13.713717 8.421669 7.597652 0.000016 -0.000206 -0.000190 df S 12.446217 28.692882 7.632513 -0.000082 -0.000075 -0.000241 df Au 18.128265 15.866266 17.701867 -0.000128 -0.000219 0.000302 df S 18.744137 13.479955 21.583429 0.000107 0.000187 0.000043 df Au 20.563846 16.254756 8.797314 0.000054 -0.000092 0.000074 df S 20.741182 13.783807 4.913603 0.000177 0.000185 0.000221 df Au 13.444503 25.487095 15.810200 -0.001229 0.000017 -0.000013 df Au 10.495124 17.571810 10.557915 -0.000905 0.000456 -0.000373 df S 7.596510 14.798390 8.405442 0.000092 -0.000125 -0.000119 df S 13.091352 29.441168 18.052495 0.000119 0.000083 -0.000230 df Au 9.999011 12.156780 18.104828 0.000235 0.000170 -0.000028 df Au 10.618580 11.561806 8.137651 -0.000257 0.000013 -0.000072 df Au 17.497358 29.858364 18.343660 0.000138 -0.000154 0.000214 df Au 16.712197 29.787085 8.221243 -0.000077 0.000191 -0.000025 df Au 29.107684 14.565932 18.298383 -0.000164 -0.000401 0.000078 df Au 29.381367 15.440412 8.223000 -0.000269 0.000402 0.000069 df Au 20.697941 9.906903 7.097111 0.000139 -0.000178 -0.000048 df S 20.770811 5.804524 8.830602 -0.000054 0.000154 -0.000015 df Au 20.889693 6.309862 13.230210 -0.000165 -0.000026 -0.000049 df Au 20.010350 9.837311 19.375384 -0.000105 0.000164 -0.000204 df S 21.195225 5.918161 17.628714 -0.000096 0.000279 0.000155 df Au 25.872376 24.906802 7.165587 0.000252 -0.000173 0.000027 df S 29.379059 27.024906 8.917855 0.000111 0.000035 -0.000021 df Au 28.789588 26.958436 13.309235 -0.000073 -0.000004 0.000354 df Au 26.125949 24.462211 19.407750 0.000055 -0.000077 -0.000130 df S 28.919258 27.479893 17.702536 0.000062 0.000199 -0.000127 df Au 10.312546 21.885797 7.026132 0.000066 -0.000003 0.000026 df S 6.713100 23.890935 8.711581 -0.000026 -0.000060 -0.000052 df Au 6.980849 23.423276 13.104039 -0.000022 -0.000096 -0.000163 df Au 10.374372 22.338170 19.277853 0.000256 0.000040 -0.000032 df S 6.407637 23.314872 17.494410 -0.000089 -0.000013 0.000063 df Au 18.903460 18.888731 13.248264 -0.000001 -0.000024 -0.000169 df C 7.255494 15.790477 5.091599 -0.000080 0.000364 -0.000403 df C 12.892494 5.789672 9.717041 0.000076 0.000199 -0.000359 df C 4.835402 15.503976 16.359793 0.000141 0.000033 0.000299 df C 13.477025 8.063489 21.209397 0.000117 -0.000270 -0.000067 df C 5.856565 26.655662 18.264874 0.000012 -0.000005 -0.000020 df C 4.022175 21.854839 7.896356 0.000126 -0.000012 -0.000024 df C 15.498140 22.517740 3.526720 -0.000208 0.000146 0.000041 df C 13.765644 18.405369 22.850477 -0.000069 -0.000370 0.000121 df C 12.182742 28.841441 21.355044 -0.000028 0.000174 0.000338 df C 23.009423 32.723943 16.835959 0.000135 0.000338 -0.000213 df C 22.099729 30.561900 5.257654 0.000092 0.000273 -0.000021 df C 10.561418 30.689899 9.769712 -0.000045 -0.000020 -0.000405 df C 23.786434 20.182866 3.530459 -0.000191 -0.000221 -0.000213 df C 28.917653 30.382641 8.158032 -0.000116 -0.000149 0.000063 df C 32.100890 26.325026 18.486587 -0.000270 -0.000104 0.000031 df C 21.001404 23.493333 22.900190 0.000098 0.000234 -0.000006 df C 30.933457 19.640046 21.347447 0.000016 -0.000130 -0.000389 df C 28.732317 8.346371 16.796043 0.000044 -0.000186 -0.000257 df C 27.445072 10.348642 5.257236 -0.000140 -0.000086 0.000044 df C 33.312962 20.241227 9.769075 0.000575 0.000154 -0.000041 df C 17.563882 14.024783 3.541033 -0.000024 -0.000257 -0.000182 df C 23.934548 4.551449 8.131902 0.000029 0.000062 -0.000113 df C 18.612435 3.726233 18.390715 -0.000122 0.000069 0.000117 df C 21.670713 14.720834 22.969565 -0.000013 -0.000019 0.000166 df H 6.163612 14.321522 4.119916 0.000227 0.000227 0.000518 df H 9.095337 16.039293 4.183948 -0.000599 -0.000397 0.000270 df H 6.222938 17.584216 5.056018 0.000328 -0.000407 -0.000025 df H 12.316068 6.468007 11.586185 -0.000013 0.000144 0.000160 df H 14.588463 4.606252 9.887181 0.000428 -0.000102 -0.000038 df H 11.354663 4.711062 8.837746 -0.000193 -0.000103 0.000064 df H 3.493545 14.119973 17.123422 0.000118 -0.000045 -0.000077 df H 5.473451 14.921103 14.478123 -0.000130 0.000084 -0.000275 df H 3.946686 17.375560 16.250533 -0.000037 0.000282 -0.000037 df H 14.980396 6.640801 21.261671 -0.000072 0.000329 -0.000110 df H 11.807783 7.378013 22.229753 0.000084 0.000218 -0.000139 df H 14.165379 9.817094 22.062195 0.000127 -0.000265 -0.000364 df H 5.648194 26.797805 20.322812 0.000022 -0.000064 -0.000215 df H 4.091911 27.240217 17.344805 0.000029 0.000196 -0.000105 df H 7.421657 27.842793 17.610415 0.000097 -0.000004 0.000098 df H 4.284760 19.934530 8.625237 -0.000051 -0.000187 0.000010 df H 3.845276 21.830833 5.830140 0.000039 -0.000013 0.000036 df H 2.324207 22.702383 8.734083 -0.000002 0.000194 0.000182 df H 14.353385 23.390220 2.033811 -0.000172 -0.000079 -0.000217 df H 17.231030 21.711593 2.719861 0.000258 -0.000182 -0.000099 df H 15.998787 23.924428 4.960479 0.000081 0.000245 0.000292 df H 15.580130 17.851449 23.684064 -0.000251 0.000147 -0.000040 df H 13.234137 17.032916 21.396547 0.000084 0.000071 0.000271 df H 12.304453 18.491411 24.318475 0.000206 -0.000318 -0.000121 df H 13.355562 27.366695 22.209488 0.000127 0.000080 -0.000012 df H 10.198149 28.248295 21.378265 -0.000021 0.000029 -0.000117 df H 12.404151 30.621709 22.395813 0.000023 -0.000045 -0.000027 df H 22.137473 32.614900 14.961712 0.000030 -0.000071 -0.000054 df H 25.063938 32.497803 16.672847 -0.000164 -0.000274 -0.000007 df H 22.557571 34.536699 17.735652 -0.000041 -0.000115 0.000124 df H 21.369876 32.226691 4.258681 -0.000230 0.000390 0.000092 df H 21.427763 28.825349 4.354890 0.000038 -0.000170 -0.000020 df H 24.170268 30.572845 5.252186 -0.000118 -0.000494 0.000197 df H 8.660668 29.862869 9.839260 -0.000235 0.000047 0.000094 df H 10.480983 32.600332 8.968849 -0.000084 -0.000083 0.000072 df H 11.374698 30.738941 11.672657 -0.000046 -0.000161 0.000207 df H 25.074218 20.763890 2.014642 -0.000089 -0.000094 0.000316 df H 22.205542 19.091603 2.751696 0.000193 0.000015 0.000031 df H 24.792825 19.025019 4.918560 0.000001 0.000173 -0.000354 df H 29.032212 30.587313 6.098055 0.000052 -0.000043 0.000209 df H 30.456486 31.449302 9.049544 0.000051 0.000132 -0.000063 df H 27.092597 31.067475 8.857812 -0.000067 0.000233 0.000083 df H 33.473156 27.603292 17.599747 0.000030 0.000169 -0.000273 df H 32.384448 24.395377 17.789383 -0.000059 -0.000442 -0.000117 df H 32.314786 26.395913 20.549150 0.000107 -0.000114 0.000275 df H 19.610308 22.212719 23.748719 0.000138 0.000259 -0.000108 df H 20.079147 24.624150 21.432921 -0.000048 -0.000007 0.000111 df H 21.815470 24.730238 24.350334 -0.000144 -0.000053 -0.000109 df H 31.433906 21.649342 21.392385 0.000019 -0.000190 0.000052 df H 32.365317 18.533790 22.361385 0.000022 0.000196 -0.000002 df H 29.075568 19.370978 22.216697 0.000004 -0.000009 -0.000026 df H 29.037495 9.127489 14.904385 0.000037 -0.000102 0.000279 df H 27.499067 6.682476 16.687271 -0.000030 0.000057 0.000182 df H 30.544202 7.836201 17.664914 -0.000170 0.000183 -0.000016 df H 26.541851 8.485965 5.248798 0.000016 0.000148 0.000056 df H 29.254171 10.263792 4.246301 0.000046 0.000040 0.000095 df H 26.189425 11.729640 4.364151 -0.000229 -0.000025 -0.000040 df H 33.560374 22.296126 9.891087 0.000022 -0.000125 0.000055 df H 34.983338 19.368063 8.907178 -0.000332 0.000059 0.000291 df H 32.990703 19.459675 11.657099 0.000033 0.000263 -0.000543 df H 17.391704 12.585198 2.059843 -0.000148 0.000065 -0.000046 df H 17.364737 15.918832 2.722572 -0.000173 -0.000279 -0.000026 df H 16.101418 13.749965 4.978300 0.000199 0.000048 -0.000020 df H 24.120326 4.418583 6.070616 -0.000058 0.000089 -0.000106 df H 24.061426 2.657061 8.968157 0.000037 -0.000197 0.000076 df H 25.411088 5.771314 8.920555 0.000190 0.000106 0.000196 df H 18.492967 3.575803 20.454881 -0.000131 0.000044 -0.000174 df H 19.099885 1.877713 17.585303 -0.000026 -0.000136 0.000091 df H 16.813491 4.383136 17.604178 0.000078 -0.000039 0.000028 df H 23.145911 14.940826 21.536790 -0.000332 -0.000193 0.000106 df H 22.293817 13.398363 24.438928 0.000035 -0.000034 -0.000022 df H 21.245179 16.569156 23.806463 0.000146 -0.000193 0.000080 df binding energy -20.8430623Ha -567.16883eV -13079.480kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5030506Ha Electrostatic = 3.4165514Ha Exchange-correlation = 7.3386652Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011507Ha ===================== Total DFT-D energy = -18979.0254724Ha Total Energy Binding E Time Iter Ef -18979.025472Ha -20.8430623Ha 345.8m 15 Df binding energy extrapolated to T=0K -20.8430623 Ha -567.16883 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 370 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.784271 11.116030 9.354890 2 S 7.483820 11.424137 11.388802 3 Au 8.390910 9.957424 4.651012 4 S 7.231771 10.533411 2.587810 5 Au 9.535157 12.840176 7.009529 6 Au 11.556596 14.085035 8.503257 7 Au 7.231204 13.381142 5.513525 8 Au 7.768875 8.178751 6.983849 9 Au 5.669821 9.321969 8.439906 10 Au 8.490355 5.907574 5.507717 11 Au 12.356771 11.924594 7.040607 12 Au 14.448491 10.734637 8.408280 13 Au 11.637816 14.212502 5.659954 14 Au 14.320306 10.734024 5.558960 15 Au 7.151858 11.084921 6.986406 16 S 3.961497 8.351966 9.839912 17 S 16.188309 10.412492 4.061165 18 Au 12.694971 8.981100 7.028679 19 Au 11.541926 10.461061 9.377400 20 S 12.469563 11.405240 11.423916 21 Au 10.807966 11.436166 4.669955 22 S 11.895626 12.200405 2.631198 23 Au 12.728101 6.595616 8.507392 24 S 11.128787 16.279846 4.529464 25 S 11.580659 15.968668 10.014082 26 Au 10.480756 7.009180 7.017337 27 S 14.364259 5.625737 9.993542 28 Au 12.833653 6.490175 5.660686 29 S 14.886219 5.926927 4.528179 30 S 16.379743 9.840196 9.542723 31 Au 8.395077 5.761588 8.348560 32 S 6.651570 4.522333 9.466812 33 S 7.256987 4.456555 4.020504 34 S 6.586255 15.183619 4.038952 35 Au 9.593065 8.396066 9.367425 36 S 9.918970 7.133285 11.421459 37 Au 10.881919 8.601646 4.655338 38 S 10.975761 7.294077 2.600167 39 Au 7.114524 13.487190 8.366398 40 Au 5.553780 9.298602 5.587008 41 S 4.019900 7.830971 4.447968 42 S 6.927645 15.579595 9.552969 43 Au 5.291249 6.433091 9.580663 44 Au 5.619111 6.118244 4.306260 45 Au 9.259203 15.800366 9.707047 46 Au 8.843714 15.762647 4.350494 47 Au 15.403123 7.707959 9.683087 48 Au 15.547950 8.170714 4.351424 49 Au 10.952879 5.242507 3.755630 50 S 10.991440 3.071622 4.672953 51 Au 11.054349 3.339035 7.001125 52 Au 10.589021 5.205681 10.253012 53 S 11.216030 3.131756 9.328714 54 Au 13.691072 13.180112 3.791866 55 S 15.546728 14.300965 4.719125 56 Au 15.234794 14.265790 7.042944 57 Au 13.825257 12.944845 10.270139 58 S 15.303412 14.541733 9.367779 59 Au 5.457164 11.581465 3.718069 60 S 3.552419 12.642538 4.609970 61 Au 3.694106 12.395064 6.934359 62 Au 5.489881 11.820850 10.201400 63 S 3.390776 12.337699 9.257643 64 Au 10.003280 9.995486 7.010679 65 C 3.839442 8.355961 2.694358 66 C 6.822414 3.063763 5.142036 67 C 2.558785 8.204351 8.657230 68 C 7.131734 4.267014 11.223529 69 C 3.099161 14.105569 9.665355 70 C 2.128443 11.565083 4.178572 71 C 8.201263 11.915875 1.866260 72 C 7.284465 9.739702 12.091951 73 C 6.446829 15.262233 11.300603 74 C 12.176062 17.316765 8.909206 75 C 11.694673 16.172661 2.782231 76 C 5.588862 16.240395 5.169909 77 C 12.587239 10.680313 1.868239 78 C 15.302563 16.077801 4.317045 79 C 16.987060 13.930604 9.782681 80 C 11.113465 12.432136 12.118259 81 C 16.369280 10.393065 11.296583 82 C 15.204487 4.416709 8.888083 83 C 14.523307 5.476265 2.782009 84 C 17.628461 10.711196 5.169572 85 C 9.294406 7.421595 1.873834 86 C 12.665618 2.408523 4.303217 87 C 9.849276 1.971838 9.731947 88 C 11.467647 7.789930 12.154970 89 H 3.261643 7.578623 2.180166 90 H 4.813045 8.487628 2.214050 91 H 3.293037 9.305166 2.675529 92 H 6.517383 3.422722 6.131145 93 H 7.719882 2.437524 5.232071 94 H 6.008629 2.492987 4.676734 95 H 1.848705 7.471968 9.061325 96 H 2.896425 7.895908 7.661493 97 H 2.088496 9.194750 8.599412 98 H 7.927284 3.514161 11.251192 99 H 6.248410 3.904276 11.763479 100 H 7.495996 5.194982 11.674811 101 H 2.988895 14.180788 10.754369 102 H 2.165346 14.414902 9.178475 103 H 3.927372 14.733771 9.319031 104 H 2.267398 10.548899 4.564279 105 H 2.034832 11.552379 3.085177 106 H 1.229917 12.013584 4.621877 107 H 7.595484 12.377571 1.076246 108 H 9.118269 11.489280 1.439288 109 H 8.466194 12.660262 2.624973 110 H 8.244650 9.446580 12.533067 111 H 7.003204 9.013431 11.322565 112 H 6.511236 9.785233 12.868783 113 H 7.067459 14.481831 11.752755 114 H 5.396628 14.948354 11.312891 115 H 6.563994 16.204310 11.851354 116 H 11.714646 17.259062 7.917397 117 H 13.263265 17.197097 8.822891 118 H 11.936952 18.276034 9.385303 119 H 11.308452 17.053630 2.253597 120 H 11.339084 15.253718 2.304509 121 H 12.790355 16.178453 2.779337 122 H 4.583028 15.802750 5.206712 123 H 5.546297 17.251353 4.746111 124 H 6.019231 16.266347 6.176904 125 H 13.268705 10.987777 1.066103 126 H 11.750667 10.102841 1.456135 127 H 13.119798 10.067607 2.602790 128 H 15.363185 16.186109 3.226952 129 H 16.116878 16.642254 4.788813 130 H 14.336785 16.440200 4.687353 131 H 17.713231 14.607033 9.313385 132 H 17.137112 12.909478 9.413736 133 H 17.100248 13.968116 10.874142 134 H 10.377328 11.754465 12.567281 135 H 10.625427 13.030539 11.341813 136 H 11.544250 13.086679 12.885642 137 H 16.634107 11.456338 11.320363 138 H 17.126988 9.807659 11.833136 139 H 15.386128 10.250680 11.756570 140 H 15.365981 4.830059 7.887061 141 H 14.551880 3.536214 8.830524 142 H 16.163296 4.146739 9.347870 143 H 14.045342 4.490579 2.777544 144 H 15.480641 5.431365 2.247046 145 H 13.858847 6.207058 2.309409 146 H 17.759385 11.798602 5.234138 147 H 18.512385 10.249137 4.713476 148 H 17.457928 10.297617 6.168671 149 H 9.203293 6.659800 1.090022 150 H 9.189023 8.423883 1.440723 151 H 8.520503 7.276168 2.634403 152 H 12.763927 2.338213 3.212432 153 H 12.732758 1.406056 4.745744 154 H 13.446969 3.054048 4.720554 155 H 9.786057 1.892233 10.824257 156 H 10.107224 0.993643 9.305741 157 H 8.897316 2.319455 9.315730 158 H 12.248288 7.906345 11.396778 159 H 11.797380 7.090108 12.932524 160 H 11.242464 8.768020 12.597838 ---------------------------------------------------------------------- Energy is -20.843062336 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.745 4.544 Dihedral: 7 39 9 40 -4.955 -5.496 Dihedral: 40 9 31 10 5.446 5.258 Dihedral: 10 31 23 28 -5.007 -5.341 Dihedral: 28 23 12 14 5.147 4.829 Dihedral: 14 12 6 13 -4.872 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 370 -18979.0254724 -0.0000300 0.000599 0.011868 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624240Ha -20.4418297Ha 1.47E-02 345.9m 1 Ef -18978.617332Ha -20.4349221Ha 1.15E-02 345.9m 2 Ef -18978.625148Ha -20.4427377Ha 2.53E-03 346.0m 3 Ef -18978.624435Ha -20.4420251Ha 1.23E-03 346.0m 4 Ef -18978.624328Ha -20.4419181Ha 8.45E-04 346.1m 5 Ef -18978.624289Ha -20.4418792Ha 5.80E-04 346.1m 6 Ef -18978.624287Ha -20.4418769Ha 9.15E-05 346.2m 7 Ef -18978.624308Ha -20.4418980Ha 3.90E-05 346.2m 8 Ef -18978.624313Ha -20.4419025Ha 1.86E-05 346.3m 9 Ef -18978.624314Ha -20.4419040Ha 1.07E-05 346.3m 10 Ef -18978.624315Ha -20.4419049Ha 6.39E-06 346.4m 11 Ef -18978.624316Ha -20.4419059Ha 2.51E-06 346.4m 12 Ef -18978.624316Ha -20.4419064Ha 1.06E-06 346.5m 13 Ef -18978.624317Ha -20.4419066Ha 6.35E-07 346.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17003Ha -4.627eV Energy of Lowest Unoccupied Molecular Orbital: -0.11755Ha -3.199eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.601592 21.005920 17.679872 0.000051 0.000139 0.000397 df S 14.142731 21.586609 21.522184 -0.000015 -0.000242 -0.000291 df Au 15.854063 18.816219 8.789778 0.000038 0.000198 0.000216 df S 13.665803 19.906761 4.890946 -0.000123 -0.000010 0.000376 df Au 18.019512 24.262967 13.245910 -0.000182 0.000186 -0.000097 df Au 21.835532 26.617315 16.068281 -0.001036 0.000088 -0.000097 df Au 13.666183 25.288373 10.421075 0.000986 -0.000101 -0.000236 df Au 14.679885 15.454663 13.195097 0.000109 -0.000097 -0.000068 df Au 10.713517 17.616978 15.947561 0.000795 -0.000705 0.000250 df Au 16.043331 11.161844 10.407604 -0.000641 0.000461 0.000140 df Au 23.353018 22.536107 13.305878 0.000068 -0.000119 0.000054 df Au 27.303982 20.283699 15.890074 -0.000107 0.000942 -0.000253 df Au 21.991648 26.859624 10.696630 0.000993 0.000094 -0.000167 df Au 27.060447 20.283920 10.506008 -0.000007 -0.000844 0.000006 df Au 13.515140 20.947928 13.204018 -0.000127 0.000037 0.000081 df S 7.485082 15.780719 18.589599 0.000021 -0.000042 -0.000257 df S 30.593805 19.673314 7.678490 -0.000029 -0.000211 -0.000001 df Au 23.989775 16.972108 13.279923 -0.000133 0.000242 -0.000099 df Au 21.813282 19.767324 17.719040 0.000050 0.000068 -0.000150 df S 23.563414 21.551968 21.587264 0.000282 -0.000015 -0.000127 df Au 20.422446 21.610726 8.827509 0.000365 -0.000227 0.000240 df S 22.477648 23.054993 4.973257 0.000176 0.000124 -0.000036 df Au 24.051386 12.462465 16.075306 0.000478 0.000688 -0.000035 df S 21.029346 30.762975 8.554137 -0.000038 -0.000164 -0.000072 df S 21.882713 30.179596 18.918854 -0.000033 -0.000184 0.000182 df Au 19.805960 13.245332 13.259782 0.000279 0.000134 0.000046 df S 27.149689 10.632335 18.879138 0.000275 0.000106 0.000100 df Au 24.250602 12.262341 10.697982 -0.000790 -0.000546 0.000173 df S 28.130671 11.198029 8.558555 0.000184 0.000109 -0.000006 df S 30.952475 18.598455 18.033065 -0.000016 0.000083 -0.000167 df Au 15.865610 10.887583 15.777047 0.000647 -0.000849 0.000038 df S 12.573321 8.546247 17.892688 -0.000026 0.000072 0.000489 df S 13.712000 8.418764 7.601571 -0.000048 -0.000056 -0.000095 df S 12.443801 28.695202 7.636047 -0.000241 0.000020 -0.000229 df Au 18.129979 15.866271 17.700715 -0.000093 -0.000143 0.000228 df S 18.747084 13.480649 21.584598 0.000269 0.000129 0.000148 df Au 20.562836 16.252394 8.797267 0.000094 -0.000220 0.000121 df S 20.737749 13.782932 4.912437 0.000048 0.000131 0.000196 df Au 13.444733 25.488823 15.811046 -0.001260 0.000081 -0.000012 df Au 10.494406 17.573154 10.556385 -0.000891 0.000467 -0.000361 df S 7.597716 14.798903 8.400317 0.000024 -0.000111 -0.000176 df S 13.089606 29.442260 18.053831 0.000110 0.000119 -0.000323 df Au 10.002581 12.157448 18.102695 0.000284 0.000206 -0.000041 df Au 10.619361 11.560305 8.137728 -0.000094 -0.000136 -0.000033 df Au 17.496257 29.860520 18.342529 0.000252 -0.000165 0.000253 df Au 16.712152 29.787824 8.219212 0.000124 0.000263 0.000017 df Au 29.108743 14.569086 18.295933 -0.000190 -0.000313 0.000115 df Au 29.380317 15.438781 8.225602 -0.000281 0.000521 0.000031 df Au 20.696427 9.906612 7.095305 0.000132 -0.000115 -0.000086 df S 20.770422 5.804470 8.829494 -0.000042 0.000197 0.000026 df Au 20.888616 6.311154 13.229133 -0.000166 0.000011 -0.000074 df Au 20.010387 9.838109 19.376302 -0.000176 0.000202 -0.000181 df S 21.194236 5.919364 17.628010 -0.000157 0.000216 0.000140 df Au 25.869693 24.905945 7.167144 0.000159 -0.000189 -0.000005 df S 29.377531 27.022702 8.919977 0.000153 0.000049 0.000204 df Au 28.786956 26.958445 13.309059 -0.000096 -0.000002 0.000027 df Au 26.123770 24.461765 19.407370 0.000013 -0.000079 -0.000132 df S 28.917088 27.479450 17.704064 0.000069 0.000089 0.000058 df Au 10.311565 21.888570 7.026241 -0.000031 0.000047 0.000042 df S 6.712742 23.893367 8.712335 0.000012 -0.000123 -0.000021 df Au 6.980826 23.425151 13.104421 -0.000033 -0.000065 -0.000165 df Au 10.374388 22.337737 19.277509 0.000108 0.000074 -0.000099 df S 6.408551 23.314111 17.494605 0.000028 -0.000096 0.000079 df Au 18.904202 18.887814 13.248636 0.000101 -0.000015 -0.000151 df C 7.258363 15.791977 5.086622 -0.000058 0.000215 -0.000436 df C 12.890066 5.788489 9.722516 0.000160 0.000272 -0.000462 df C 4.835395 15.500210 16.354196 0.000091 0.000081 0.000218 df C 13.477159 8.064052 21.211742 0.000011 -0.000161 -0.000367 df C 5.855548 26.654649 18.266897 -0.000055 0.000067 0.000019 df C 4.023006 21.856210 7.896512 0.000064 0.000027 0.000037 df C 15.498152 22.519639 3.528099 -0.000116 0.000258 -0.000009 df C 13.765660 18.404014 22.849471 -0.000021 -0.000160 0.000046 df C 12.183860 28.839997 21.357026 -0.000150 0.000130 0.000288 df C 23.006831 32.725150 16.828412 0.000138 0.000488 -0.000271 df C 22.100972 30.560145 5.254110 -0.000028 0.000267 0.000204 df C 10.563839 30.691570 9.776679 0.000037 -0.000211 -0.000423 df C 23.786610 20.182590 3.532348 -0.000179 -0.000301 -0.000103 df C 28.918815 30.380019 8.156416 -0.000137 -0.000100 0.000077 df C 32.098829 26.326377 18.488377 -0.000271 -0.000041 -0.000036 df C 21.000491 23.493230 22.900181 -0.000001 0.000299 0.000065 df C 30.932554 19.642879 21.349531 0.000094 -0.000051 -0.000147 df C 28.735817 8.348480 16.788294 -0.000058 -0.000158 -0.000237 df C 27.445985 10.348827 5.256653 -0.000231 -0.000070 -0.000332 df C 33.311732 20.235592 9.777241 0.000352 0.000133 -0.000145 df C 17.560207 14.026084 3.542307 -0.000074 -0.000267 -0.000168 df C 23.934421 4.551685 8.130687 0.000012 0.000077 -0.000099 df C 18.612370 3.727920 18.391860 0.000015 0.000177 0.000191 df C 21.673076 14.723055 22.967553 -0.000363 -0.000114 -0.000021 df H 6.166245 14.324258 4.113535 0.000156 0.000319 0.000536 df H 9.098580 16.043493 4.180062 -0.000522 -0.000330 0.000262 df H 6.224080 17.584903 5.051987 0.000269 -0.000406 -0.000040 df H 12.311273 6.467830 11.590901 -0.000091 0.000143 0.000235 df H 14.585789 4.604419 9.895127 0.000526 -0.000186 -0.000012 df H 11.352071 4.709953 8.843048 -0.000261 -0.000087 0.000064 df H 3.494397 14.115692 17.118575 0.000138 -0.000087 -0.000036 df H 5.475852 14.915821 14.474049 -0.000058 0.000054 -0.000184 df H 3.946615 17.371836 16.244386 -0.000030 0.000347 0.000021 df H 14.977485 6.637590 21.267516 -0.000037 0.000184 -0.000060 df H 11.806670 7.381458 22.232281 0.000120 0.000175 -0.000077 df H 14.167019 9.817111 22.064654 0.000076 -0.000219 -0.000363 df H 5.647451 26.794855 20.325091 0.000010 -0.000119 -0.000165 df H 4.090527 27.238534 17.347063 0.000031 0.000203 -0.000127 df H 7.420057 27.842595 17.611936 0.000140 0.000021 0.000022 df H 4.287903 19.936059 8.624061 -0.000029 -0.000080 -0.000057 df H 3.846259 21.832220 5.830512 0.000028 -0.000041 0.000127 df H 2.323815 22.701082 8.733656 0.000051 0.000117 0.000096 df H 14.351922 23.393514 2.037748 -0.000105 -0.000157 -0.000105 df H 17.229653 21.714260 2.718511 0.000158 -0.000105 -0.000058 df H 16.000476 23.924513 4.962428 0.000051 0.000140 0.000185 df H 15.579508 17.847583 23.683514 -0.000177 0.000054 -0.000013 df H 13.234751 17.032932 21.394001 0.000107 0.000107 0.000249 df H 12.303112 18.488895 24.316652 0.000120 -0.000314 -0.000061 df H 13.356867 27.363998 22.209204 0.000118 0.000060 0.000011 df H 10.199401 28.247888 21.383050 0.000116 0.000083 -0.000036 df H 12.406864 30.619110 22.399385 -0.000010 -0.000064 -0.000013 df H 22.135667 32.611798 14.954698 0.000080 -0.000088 0.000153 df H 25.061258 32.500389 16.666916 -0.000282 -0.000247 0.000030 df H 22.553339 34.538467 17.724666 0.000026 -0.000294 0.000013 df H 21.371130 32.224632 4.254375 -0.000265 0.000389 0.000065 df H 21.428708 28.824211 4.350708 0.000052 -0.000094 -0.000006 df H 24.172145 30.570390 5.247070 0.000100 -0.000515 0.000088 df H 8.661295 29.868247 9.846305 -0.000310 0.000061 0.000040 df H 10.486179 32.602957 8.978061 -0.000043 -0.000123 0.000125 df H 11.378764 30.739599 11.678936 -0.000016 -0.000056 0.000192 df H 25.076876 20.765857 2.018907 -0.000021 0.000023 0.000198 df H 22.206125 19.093127 2.749359 0.000066 0.000009 -0.000033 df H 24.790592 19.024013 4.921993 0.000061 0.000140 -0.000249 df H 29.034261 30.582506 6.096243 0.000062 -0.000029 0.000202 df H 30.458850 31.445362 9.047005 0.000032 0.000058 -0.000096 df H 27.094312 31.067494 8.855026 -0.000068 0.000234 0.000083 df H 33.471818 27.604408 17.603171 0.000012 0.000043 -0.000185 df H 32.384090 24.397308 17.791606 -0.000043 -0.000282 -0.000013 df H 32.312555 26.395872 20.550701 0.000131 -0.000166 0.000153 df H 19.609850 22.214217 23.751609 0.000125 0.000337 -0.000112 df H 20.076908 24.621704 21.432215 -0.000045 -0.000067 0.000155 df H 21.816037 24.731960 24.347727 -0.000151 -0.000077 -0.000140 df H 31.434100 21.652243 21.393431 0.000020 -0.000046 -0.000018 df H 32.363388 18.533995 22.362467 0.000066 0.000080 0.000016 df H 29.073715 19.374440 22.217952 -0.000133 -0.000037 0.000043 df H 29.042429 9.130563 14.897015 0.000004 -0.000105 0.000187 df H 27.502321 6.684663 16.676738 -0.000026 -0.000028 0.000109 df H 30.546605 7.836969 17.659279 -0.000131 0.000191 0.000118 df H 26.545059 8.485371 5.247499 0.000097 0.000205 0.000099 df H 29.255810 10.266058 4.247702 -0.000043 0.000024 0.000207 df H 26.189872 11.730008 4.365484 -0.000150 -0.000075 0.000046 df H 33.558566 22.290820 9.902955 0.000040 0.000034 0.000083 df H 34.983740 19.364061 8.915466 -0.000196 -0.000027 0.000183 df H 32.987655 19.450787 11.664094 -0.000003 0.000205 -0.000406 df H 17.386260 12.587467 2.060607 -0.000132 0.000081 0.000004 df H 17.362768 15.920947 2.725665 -0.000110 -0.000291 0.000014 df H 16.099015 13.751377 4.980489 0.000287 0.000050 -0.000064 df H 24.122224 4.420536 6.069177 -0.000024 0.000047 -0.000210 df H 24.061673 2.656434 8.965134 0.000078 -0.000219 0.000073 df H 25.409557 5.771138 8.922434 0.000138 0.000099 0.000240 df H 18.492851 3.577139 20.456230 -0.000118 -0.000025 -0.000085 df H 19.100044 1.879389 17.586929 -0.000071 -0.000070 0.000095 df H 16.813180 4.382760 17.603537 0.000025 -0.000083 -0.000094 df H 23.148386 14.943298 21.534392 -0.000209 -0.000197 0.000080 df H 22.299561 13.401416 24.436949 0.000168 -0.000137 0.000053 df H 21.247784 16.572165 23.804280 0.000117 -0.000006 0.000144 df binding energy -20.8430879Ha -567.16952eV -13079.496kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5070340Ha Electrostatic = 3.4201916Ha Exchange-correlation = 7.3390136Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011814Ha ===================== Total DFT-D energy = -18979.0254980Ha Total Energy Binding E Time Iter Ef -18979.025498Ha -20.8430879Ha 346.7m 15 Df binding energy extrapolated to T=0K -20.8430879 Ha -567.16952 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 371 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.785184 11.115854 9.355785 2 S 7.484011 11.423142 11.389049 3 Au 8.389609 9.957114 4.651350 4 S 7.231632 10.534205 2.588177 5 Au 9.535515 12.839409 7.009434 6 Au 11.554866 14.085277 8.502968 7 Au 7.231833 13.382031 5.514595 8 Au 7.768260 8.178255 6.982545 9 Au 5.669349 9.322503 8.439086 10 Au 8.489765 5.906593 5.507467 11 Au 12.357885 11.925594 7.041167 12 Au 14.448645 10.733671 8.408665 13 Au 11.637479 14.213501 5.660413 14 Au 14.319772 10.733788 5.559540 15 Au 7.151904 11.085166 6.987265 16 S 3.960935 8.350797 9.837192 17 S 16.189544 10.410670 4.063282 18 Au 12.694842 8.981253 7.027433 19 Au 11.543092 10.460417 9.376512 20 S 12.469222 11.404810 11.423488 21 Au 10.807093 11.435904 4.671316 22 S 11.894659 12.200177 2.631734 23 Au 12.727445 6.594853 8.506686 24 S 11.128251 16.279065 4.526655 25 S 11.579833 15.970354 10.011426 26 Au 10.480863 7.009128 7.016774 27 S 14.366997 5.626389 9.990410 28 Au 12.832866 6.488952 5.661128 29 S 14.886110 5.925742 4.528992 30 S 16.379344 9.841879 9.542687 31 Au 8.395719 5.761461 8.348854 32 S 6.653515 4.522479 9.468402 33 S 7.256078 4.455018 4.022578 34 S 6.584976 15.184847 4.040822 35 Au 9.593972 8.396069 9.366815 36 S 9.920529 7.133652 11.422077 37 Au 10.881384 8.600396 4.655313 38 S 10.973944 7.293614 2.599550 39 Au 7.114646 13.488104 8.366845 40 Au 5.553401 9.299313 5.586199 41 S 4.020538 7.831242 4.445256 42 S 6.926721 15.580173 9.553676 43 Au 5.293138 6.433444 9.579534 44 Au 5.619524 6.117450 4.306300 45 Au 9.258620 15.801507 9.706448 46 Au 8.843690 15.763038 4.349419 47 Au 15.403684 7.709628 9.681791 48 Au 15.547394 8.169851 4.352801 49 Au 10.952077 5.242353 3.754674 50 S 10.991234 3.071593 4.672367 51 Au 11.053779 3.339719 7.000556 52 Au 10.589041 5.206103 10.253497 53 S 11.215507 3.132393 9.328341 54 Au 13.689652 13.179658 3.792689 55 S 15.545920 14.299798 4.720248 56 Au 15.233401 14.265795 7.042851 57 Au 13.824104 12.944608 10.269938 58 S 15.302264 14.541499 9.368587 59 Au 5.456645 11.582932 3.718127 60 S 3.552230 12.643825 4.610369 61 Au 3.694094 12.396056 6.934561 62 Au 5.489890 11.820621 10.201219 63 S 3.391259 12.337296 9.257746 64 Au 10.003673 9.995001 7.010876 65 C 3.840960 8.356754 2.691724 66 C 6.821129 3.063136 5.144934 67 C 2.558781 8.202358 8.654268 68 C 7.131805 4.267312 11.224771 69 C 3.098623 14.105033 9.666425 70 C 2.128883 11.565808 4.178654 71 C 8.201269 11.916880 1.866990 72 C 7.284473 9.738985 12.091419 73 C 6.447421 15.261469 11.301651 74 C 12.174691 17.317404 8.905212 75 C 11.695331 16.171732 2.780355 76 C 5.590143 16.241279 5.173596 77 C 12.587332 10.680166 1.869238 78 C 15.303178 16.076414 4.316190 79 C 16.985969 13.931319 9.783628 80 C 11.112981 12.432082 12.118254 81 C 16.368803 10.394564 11.297685 82 C 15.206340 4.417825 8.883983 83 C 14.523790 5.476363 2.781701 84 C 17.627809 10.708214 5.173893 85 C 9.292461 7.422284 1.874508 86 C 12.665550 2.408648 4.302574 87 C 9.849242 1.972730 9.732553 88 C 11.468898 7.791105 12.153905 89 H 3.263037 7.580071 2.176789 90 H 4.814761 8.489851 2.211994 91 H 3.293641 9.305530 2.673396 92 H 6.514845 3.422628 6.133641 93 H 7.718467 2.436554 5.236276 94 H 6.007258 2.492400 4.679540 95 H 1.849155 7.469702 9.058760 96 H 2.897696 7.893113 7.659337 97 H 2.088459 9.192780 8.596159 98 H 7.925744 3.512461 11.254285 99 H 6.247821 3.906100 11.764817 100 H 7.496863 5.194992 11.676112 101 H 2.988502 14.179227 10.755575 102 H 2.164613 14.414011 9.179670 103 H 3.926525 14.733667 9.319835 104 H 2.269061 10.549708 4.563656 105 H 2.035353 11.553114 3.085374 106 H 1.229710 12.012896 4.621652 107 H 7.594710 12.379314 1.078330 108 H 9.117539 11.490692 1.438574 109 H 8.467087 12.660307 2.626004 110 H 8.244321 9.444534 12.532776 111 H 7.003529 9.013439 11.321218 112 H 6.510527 9.783902 12.867818 113 H 7.068149 14.480404 11.752605 114 H 5.397291 14.948139 11.315423 115 H 6.565430 16.202935 11.853244 116 H 11.713690 17.257420 7.913685 117 H 13.261847 17.198465 8.819752 118 H 11.934713 18.276970 9.379489 119 H 11.309115 17.052541 2.251318 120 H 11.339584 15.253116 2.302296 121 H 12.791348 16.177154 2.776630 122 H 4.583360 15.805596 5.210440 123 H 5.549047 17.252742 4.750985 124 H 6.021382 16.266695 6.180227 125 H 13.270111 10.988818 1.068360 126 H 11.750975 10.103648 1.454898 127 H 13.118616 10.067074 2.604607 128 H 15.364269 16.183565 3.225993 129 H 16.118129 16.640169 4.787469 130 H 14.337693 16.440210 4.685878 131 H 17.712523 14.607624 9.315197 132 H 17.136922 12.910499 9.414912 133 H 17.099068 13.968094 10.874963 134 H 10.377086 11.755257 12.568810 135 H 10.624242 13.029245 11.341440 136 H 11.544549 13.087590 12.884262 137 H 16.634210 11.457874 11.320916 138 H 17.125967 9.807768 11.833708 139 H 15.385147 10.252512 11.757234 140 H 15.368592 4.831686 7.883161 141 H 14.553602 3.537372 8.824950 142 H 16.164567 4.147145 9.344888 143 H 14.047040 4.490265 2.776857 144 H 15.481508 5.432564 2.247787 145 H 13.859083 6.207253 2.310115 146 H 17.758428 11.795794 5.240418 147 H 18.512598 10.247020 4.717861 148 H 17.456315 10.292913 6.172373 149 H 9.200413 6.661001 1.090427 150 H 9.187981 8.425002 1.442360 151 H 8.519232 7.276915 2.635561 152 H 12.764931 2.339247 3.211670 153 H 12.732889 1.405724 4.744144 154 H 13.446159 3.053955 4.721549 155 H 9.785995 1.892940 10.824971 156 H 10.107308 0.994530 9.306602 157 H 8.897152 2.319257 9.315390 158 H 12.249598 7.907653 11.395510 159 H 11.800420 7.091724 12.931476 160 H 11.243843 8.769612 12.596682 ---------------------------------------------------------------------- Energy is -20.843087936 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.759 4.544 Dihedral: 7 39 9 40 -4.965 -5.496 Dihedral: 40 9 31 10 5.411 5.258 Dihedral: 10 31 23 28 -5.004 -5.341 Dihedral: 28 23 12 14 5.168 4.829 Dihedral: 14 12 6 13 -4.905 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 371 -18979.0254980 -0.0000256 0.000536 0.012572 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624241Ha -20.4418306Ha 1.47E-02 346.8m 1 Ef -18978.617316Ha -20.4349063Ha 1.15E-02 346.9m 2 Ef -18978.625134Ha -20.4427237Ha 2.53E-03 346.9m 3 Ef -18978.624421Ha -20.4420105Ha 1.23E-03 347.0m 4 Ef -18978.624314Ha -20.4419036Ha 8.47E-04 347.0m 5 Ef -18978.624274Ha -20.4418644Ha 5.81E-04 347.1m 6 Ef -18978.624272Ha -20.4418619Ha 9.15E-05 347.1m 7 Ef -18978.624293Ha -20.4418829Ha 3.89E-05 347.2m 8 Ef -18978.624297Ha -20.4418874Ha 1.85E-05 347.2m 9 Ef -18978.624299Ha -20.4418889Ha 1.07E-05 347.3m 10 Ef -18978.624300Ha -20.4418898Ha 6.24E-06 347.3m 11 Ef -18978.624301Ha -20.4418909Ha 2.48E-06 347.4m 12 Ef -18978.624301Ha -20.4418914Ha 1.04E-06 347.4m 13 Ef -18978.624302Ha -20.4418915Ha 6.23E-07 347.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17000Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11752Ha -3.198eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.603152 21.005998 17.680772 0.000076 0.000120 0.000410 df S 14.143460 21.585631 21.523000 0.000024 -0.000362 -0.000181 df Au 15.851085 18.814928 8.789928 -0.000089 0.000201 0.000177 df S 13.665628 19.907598 4.890609 -0.000014 -0.000030 0.000319 df Au 18.020256 24.261406 13.245966 -0.000087 0.000171 -0.000120 df Au 21.832770 26.617613 16.067710 -0.001101 0.000064 -0.000142 df Au 13.667491 25.290636 10.423632 0.001015 -0.000078 -0.000160 df Au 14.678662 15.454264 13.193260 0.000042 -0.000069 -0.000099 df Au 10.712744 17.617724 15.945813 0.000852 -0.000665 0.000200 df Au 16.042068 11.160342 10.407234 -0.000718 0.000381 0.000019 df Au 23.354607 22.538030 13.306160 0.000106 -0.000074 0.000094 df Au 27.303823 20.282573 15.890898 0.000021 0.000857 -0.000179 df Au 21.990486 26.861435 10.697733 0.000988 0.000109 -0.000071 df Au 27.060395 20.283100 10.507204 -0.000087 -0.000856 0.000111 df Au 13.515206 20.948387 13.205231 -0.000168 -0.000018 0.000117 df S 7.483431 15.778648 18.585056 -0.000011 -0.000059 -0.000311 df S 30.596769 19.671036 7.682180 0.000124 -0.000214 -0.000018 df Au 23.989450 16.971981 13.278112 -0.000140 0.000286 -0.000137 df Au 21.815589 19.766512 17.717640 0.000086 0.000043 -0.000169 df S 23.562743 21.551104 21.587081 0.000360 -0.000042 -0.000207 df Au 20.419574 21.610977 8.829050 0.000317 -0.000161 0.000293 df S 22.475271 23.054575 4.973767 0.000154 0.000128 -0.000098 df Au 24.050334 12.460941 16.074196 0.000427 0.000663 -0.000097 df S 21.028593 30.762014 8.549618 -0.000186 -0.000206 -0.000217 df S 21.881558 30.182783 18.913640 -0.000033 -0.000141 0.000001 df Au 19.805895 13.244971 13.258666 0.000401 0.000146 0.000045 df S 27.153794 10.632945 18.873526 0.000353 0.000087 0.000095 df Au 24.249694 12.260097 10.698959 -0.000821 -0.000555 0.000286 df S 28.129986 11.196424 8.559926 0.000191 0.000092 0.000105 df S 30.951032 18.601312 18.033537 -0.000184 0.000001 -0.000442 df Au 15.866584 10.887830 15.777201 0.000604 -0.000909 0.000048 df S 12.577081 8.546577 17.895081 0.000101 0.000081 0.000518 df S 13.710695 8.415462 7.605398 -0.000077 0.000124 -0.000063 df S 12.441603 28.697652 7.639890 -0.000292 0.000052 -0.000251 df Au 18.131596 15.867114 17.699071 -0.000065 -0.000043 0.000129 df S 18.748921 13.481303 21.584901 0.000255 0.000041 0.000220 df Au 20.562335 16.250783 8.796697 0.000137 -0.000328 0.000137 df S 20.735027 13.781909 4.911100 -0.000081 0.000052 0.000116 df Au 13.444948 25.490305 15.811682 -0.001281 0.000116 -0.000046 df Au 10.493027 17.574816 10.555957 -0.000868 0.000488 -0.000284 df S 7.599041 14.799212 8.395798 -0.000061 -0.000067 -0.000189 df S 13.087687 29.443108 18.055597 0.000057 0.000143 -0.000279 df Au 10.005207 12.157755 18.101055 0.000315 0.000231 -0.000041 df Au 10.620505 11.558751 8.137956 0.000056 -0.000267 -0.000008 df Au 17.495007 29.862895 18.341195 0.000320 -0.000166 0.000281 df Au 16.711844 29.788643 8.217277 0.000239 0.000299 0.000029 df Au 29.109546 14.572225 18.293799 -0.000150 -0.000139 0.000127 df Au 29.379917 15.437173 8.227762 -0.000293 0.000521 0.000008 df Au 20.695249 9.906385 7.093759 0.000134 -0.000031 -0.000133 df S 20.769647 5.804067 8.828501 -0.000024 0.000195 0.000046 df Au 20.887861 6.312187 13.228202 -0.000149 0.000039 -0.000066 df Au 20.010386 9.838588 19.377095 -0.000227 0.000228 -0.000140 df S 21.193667 5.920298 17.627057 -0.000209 0.000148 0.000099 df Au 25.866441 24.905898 7.168187 0.000112 -0.000164 -0.000027 df S 29.375421 27.020601 8.921350 0.000147 0.000079 0.000382 df Au 28.784699 26.958213 13.308607 -0.000105 0.000001 -0.000245 df Au 26.122201 24.461356 19.407489 0.000005 -0.000051 -0.000144 df S 28.915008 27.478829 17.704996 0.000017 -0.000027 0.000203 df Au 10.310432 21.890776 7.025696 -0.000142 0.000102 0.000037 df S 6.712644 23.895573 8.713555 0.000053 -0.000155 0.000027 df Au 6.980830 23.426780 13.105354 -0.000051 -0.000040 -0.000123 df Au 10.374402 22.337842 19.277461 -0.000052 0.000116 -0.000167 df S 6.409312 23.313646 17.494963 0.000123 -0.000114 0.000055 df Au 18.904760 18.887130 13.248782 0.000173 0.000004 -0.000090 df C 7.262102 15.792778 5.082135 0.000013 -0.000031 -0.000230 df C 12.887541 5.786758 9.728727 0.000207 0.000169 -0.000346 df C 4.834936 15.496238 16.347937 -0.000028 0.000156 0.000026 df C 13.477717 8.065090 21.214662 -0.000050 0.000004 -0.000479 df C 5.854960 26.653705 18.268970 -0.000079 0.000132 -0.000028 df C 4.023772 21.857525 7.897096 -0.000017 0.000029 0.000123 df C 15.497671 22.520920 3.529107 0.000043 0.000243 -0.000052 df C 13.765495 18.403086 22.848072 0.000032 0.000119 -0.000025 df C 12.185424 28.838089 21.358668 -0.000180 0.000005 0.000106 df C 23.004115 32.725861 16.820964 0.000072 0.000366 -0.000179 df C 22.102248 30.557147 5.251003 -0.000172 0.000153 0.000256 df C 10.565932 30.693826 9.784476 0.000016 -0.000360 -0.000284 df C 23.787342 20.182946 3.533830 -0.000099 -0.000257 0.000005 df C 28.919896 30.377537 8.154558 -0.000145 -0.000004 0.000151 df C 32.097182 26.327840 18.490131 -0.000140 -0.000014 -0.000103 df C 20.999831 23.493171 22.900130 -0.000028 0.000218 0.000101 df C 30.931045 19.645274 21.351859 0.000057 0.000031 0.000132 df C 28.739267 8.350768 16.780789 -0.000147 -0.000082 -0.000079 df C 27.446553 10.349687 5.256395 -0.000265 0.000057 -0.000564 df C 33.310720 20.230033 9.785977 -0.000011 0.000129 -0.000271 df C 17.557032 14.026906 3.544100 -0.000019 -0.000200 -0.000112 df C 23.934003 4.552210 8.129885 0.000043 0.000081 -0.000053 df C 18.612017 3.730056 18.392747 0.000114 0.000222 0.000173 df C 21.675827 14.724479 22.964875 -0.000525 -0.000204 -0.000113 df H 6.169786 14.326277 4.106221 -0.000026 0.000277 0.000411 df H 9.102980 16.047825 4.176196 -0.000295 -0.000214 0.000139 df H 6.225820 17.585346 5.047893 0.000135 -0.000247 -0.000070 df H 12.305965 6.468013 11.595354 -0.000092 0.000120 0.000183 df H 14.583006 4.603123 9.904419 0.000467 -0.000169 -0.000016 df H 11.350777 4.707816 8.847902 -0.000236 -0.000042 0.000055 df H 3.493782 14.112376 17.113597 0.000115 -0.000115 0.000033 df H 5.478562 14.909770 14.469799 0.000025 0.000051 -0.000097 df H 3.946783 17.367910 16.236810 -0.000001 0.000323 0.000092 df H 14.974484 6.634162 21.272865 0.000018 0.000004 -0.000050 df H 11.805506 7.385510 22.234828 0.000119 0.000113 -0.000017 df H 14.169682 9.817421 22.067662 0.000040 -0.000162 -0.000335 df H 5.647170 26.792220 20.327574 -0.000006 -0.000166 -0.000063 df H 4.089643 27.237078 17.349472 0.000049 0.000194 -0.000139 df H 7.418998 27.842036 17.613530 0.000147 0.000001 -0.000033 df H 4.290652 19.937691 8.623627 -0.000019 0.000054 -0.000121 df H 3.847441 21.833495 5.831222 0.000019 -0.000061 0.000190 df H 2.323415 22.699921 8.733480 0.000112 0.000027 0.000008 df H 14.350180 23.395759 2.040839 -0.000049 -0.000218 0.000014 df H 17.228403 21.717461 2.717800 -0.000026 0.000021 0.000031 df H 16.000296 23.924730 4.963678 0.000012 0.000037 0.000051 df H 15.578815 17.844253 23.683016 -0.000020 -0.000043 0.000045 df H 13.235135 17.032873 21.390862 0.000081 0.000014 0.000128 df H 12.301169 18.487178 24.314267 -0.000020 -0.000288 0.000039 df H 13.358330 27.360669 22.208360 0.000081 0.000068 0.000006 df H 10.200907 28.247250 21.387786 0.000216 0.000131 0.000042 df H 12.410127 30.616111 22.403028 -0.000037 -0.000004 0.000037 df H 22.133058 32.609489 14.947436 0.000064 -0.000096 0.000191 df H 25.058854 32.503122 16.659877 -0.000268 -0.000195 0.000049 df H 22.550062 34.540509 17.714186 0.000076 -0.000291 -0.000025 df H 21.373172 32.221325 4.250742 -0.000229 0.000297 0.000118 df H 21.428746 28.822207 4.347846 0.000077 0.000088 0.000067 df H 24.173905 30.567030 5.242374 0.000270 -0.000481 -0.000014 df H 8.662181 29.873294 9.854289 -0.000335 0.000084 -0.000019 df H 10.490297 32.606053 8.987286 -0.000023 -0.000089 0.000109 df H 11.383290 30.740135 11.685597 0.000020 -0.000006 0.000152 df H 25.081066 20.768104 2.023385 0.000061 0.000119 0.000051 df H 22.207082 19.096064 2.745419 -0.000124 -0.000006 -0.000105 df H 24.787557 19.022467 4.925307 0.000140 0.000047 -0.000106 df H 29.036145 30.578014 6.094119 0.000056 -0.000026 0.000162 df H 30.460787 31.441300 9.044775 -0.000028 -0.000043 -0.000129 df H 27.095961 31.067139 8.851884 -0.000007 0.000192 0.000060 df H 33.471021 27.605690 17.607553 -0.000057 -0.000151 -0.000033 df H 32.383961 24.399769 17.793490 -0.000058 -0.000025 0.000118 df H 32.310014 26.395643 20.552040 0.000151 -0.000211 -0.000056 df H 19.608627 22.215669 23.753330 0.000054 0.000335 -0.000082 df H 20.076209 24.620643 21.431068 -0.000075 -0.000034 0.000078 df H 21.816830 24.733265 24.346131 -0.000085 -0.000006 -0.000077 df H 31.433647 21.654610 21.394577 0.000013 0.000062 -0.000098 df H 32.361093 18.533778 22.363344 0.000098 -0.000036 0.000009 df H 29.071761 19.377322 22.219510 -0.000144 -0.000050 0.000049 df H 29.046400 9.133560 14.889214 -0.000012 -0.000077 -0.000034 df H 27.505761 6.686691 16.666816 -0.000054 -0.000131 0.000043 df H 30.549593 7.837817 17.652824 -0.000043 0.000154 0.000235 df H 26.548582 8.484806 5.246400 0.000127 0.000181 0.000134 df H 29.256608 10.269876 4.248153 -0.000109 0.000015 0.000257 df H 26.188927 11.730004 4.366897 -0.000075 -0.000139 0.000103 df H 33.557216 22.285725 9.915528 0.000078 0.000247 0.000080 df H 34.985081 19.360793 8.923867 0.000083 -0.000144 -0.000004 df H 32.984780 19.441302 11.671870 -0.000062 0.000083 -0.000112 df H 17.382645 12.589375 2.061074 -0.000090 -0.000008 -0.000017 df H 17.360265 15.923041 2.730014 -0.000048 -0.000220 0.000017 df H 16.096776 13.750222 4.983151 0.000253 0.000011 0.000000 df H 24.123578 4.422732 6.068397 -0.000005 0.000014 -0.000220 df H 24.062229 2.656317 8.962274 0.000116 -0.000165 0.000023 df H 25.407448 5.771530 8.924098 0.000027 0.000041 0.000235 df H 18.493526 3.579098 20.457530 -0.000087 -0.000068 0.000051 df H 19.098822 1.881545 17.587817 -0.000114 0.000025 0.000107 df H 16.812640 4.384164 17.603720 -0.000015 -0.000109 -0.000197 df H 23.151031 14.945286 21.531037 -0.000055 -0.000191 0.000028 df H 22.304859 13.403046 24.433780 0.000254 -0.000195 0.000090 df H 21.250437 16.573880 23.802167 0.000068 0.000152 0.000209 df binding energy -20.8431122Ha -567.17018eV -13079.512kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5122556Ha Electrostatic = 3.4255328Ha Exchange-correlation = 7.3389091Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4012207Ha ===================== Total DFT-D energy = -18979.0255223Ha Total Energy Binding E Time Iter Ef -18979.025522Ha -20.8431122Ha 347.7m 15 Df binding energy extrapolated to T=0K -20.8431122 Ha -567.17018 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 372 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.786010 11.115895 9.356262 2 S 7.484396 11.422624 11.389481 3 Au 8.388033 9.956431 4.651430 4 S 7.231539 10.534647 2.587999 5 Au 9.535909 12.838583 7.009464 6 Au 11.553405 14.085434 8.502666 7 Au 7.232525 13.383228 5.515948 8 Au 7.767613 8.178045 6.981573 9 Au 5.668940 9.322898 8.438161 10 Au 8.489097 5.905799 5.507271 11 Au 12.358726 11.926612 7.041317 12 Au 14.448561 10.733075 8.409101 13 Au 11.636864 14.214459 5.660996 14 Au 14.319744 10.733354 5.560173 15 Au 7.151939 11.085409 6.987907 16 S 3.960061 8.349701 9.834788 17 S 16.191113 10.409464 4.065235 18 Au 12.694670 8.981186 7.026474 19 Au 11.544312 10.459988 9.375771 20 S 12.468867 11.404353 11.423391 21 Au 10.805573 11.436037 4.672132 22 S 11.893401 12.199956 2.632004 23 Au 12.726889 6.594046 8.506098 24 S 11.127852 16.278557 4.524263 25 S 11.579222 15.972041 10.008667 26 Au 10.480828 7.008937 7.016184 27 S 14.369169 5.626712 9.987440 28 Au 12.832386 6.487764 5.661645 29 S 14.885748 5.924893 4.529718 30 S 16.378581 9.843391 9.542937 31 Au 8.396235 5.761592 8.348935 32 S 6.655504 4.522654 9.469669 33 S 7.255387 4.453271 4.024603 34 S 6.583813 15.186143 4.042856 35 Au 9.594827 8.396515 9.365945 36 S 9.921502 7.133998 11.422238 37 Au 10.881119 8.599544 4.655011 38 S 10.972504 7.293072 2.598842 39 Au 7.114760 13.488888 8.367182 40 Au 5.552671 9.300192 5.585972 41 S 4.021239 7.831406 4.442865 42 S 6.925705 15.580622 9.554611 43 Au 5.294528 6.433607 9.578666 44 Au 5.620129 6.116628 4.306421 45 Au 9.257959 15.802764 9.705742 46 Au 8.843527 15.763471 4.348396 47 Au 15.404108 7.711289 9.680661 48 Au 15.547183 8.169000 4.353944 49 Au 10.951454 5.242233 3.753855 50 S 10.990824 3.071380 4.671841 51 Au 11.053380 3.340265 7.000063 52 Au 10.589040 5.206357 10.253917 53 S 11.215206 3.132887 9.327837 54 Au 13.687931 13.179634 3.793241 55 S 15.544803 14.298686 4.720975 56 Au 15.232207 14.265672 7.042611 57 Au 13.823273 12.944392 10.270001 58 S 15.301163 14.541170 9.369080 59 Au 5.456046 11.584100 3.717838 60 S 3.552178 12.644993 4.611015 61 Au 3.694096 12.396918 6.935055 62 Au 5.489897 11.820677 10.201193 63 S 3.391662 12.337050 9.257936 64 Au 10.003968 9.994639 7.010954 65 C 3.842939 8.357178 2.689350 66 C 6.819793 3.062221 5.148221 67 C 2.558538 8.200256 8.650956 68 C 7.132101 4.267862 11.226316 69 C 3.098312 14.104533 9.667523 70 C 2.129288 11.566504 4.178963 71 C 8.201014 11.917557 1.867523 72 C 7.284386 9.738494 12.090679 73 C 6.448249 15.260460 11.302520 74 C 12.173253 17.317780 8.901271 75 C 11.696006 16.170146 2.778711 76 C 5.591250 16.242473 5.177722 77 C 12.587719 10.680355 1.870022 78 C 15.303750 16.075101 4.315206 79 C 16.985097 13.932093 9.784556 80 C 11.112632 12.432051 12.118227 81 C 16.368004 10.395832 11.298917 82 C 15.208165 4.419036 8.880011 83 C 14.524090 5.476819 2.781565 84 C 17.627274 10.705273 5.178516 85 C 9.290781 7.422719 1.875457 86 C 12.665329 2.408926 4.302150 87 C 9.849055 1.973860 9.733023 88 C 11.470354 7.791859 12.152489 89 H 3.264910 7.581140 2.172919 90 H 4.817090 8.492143 2.209948 91 H 3.294562 9.305764 2.671230 92 H 6.512036 3.422725 6.135997 93 H 7.716994 2.435868 5.241193 94 H 6.006572 2.491269 4.682108 95 H 1.848830 7.467948 9.056126 96 H 2.899130 7.889911 7.657088 97 H 2.088547 9.190702 8.592150 98 H 7.924156 3.510647 11.257115 99 H 6.247205 3.908244 11.766164 100 H 7.498273 5.195155 11.677704 101 H 2.988354 14.177832 10.756889 102 H 2.164146 14.413241 9.180945 103 H 3.925965 14.733371 9.320679 104 H 2.270515 10.550572 4.563427 105 H 2.035978 11.553788 3.085750 106 H 1.229498 12.012281 4.621559 107 H 7.593788 12.380503 1.079965 108 H 9.116878 11.492385 1.438198 109 H 8.466992 12.660422 2.626665 110 H 8.243954 9.442772 12.532513 111 H 7.003732 9.013408 11.319556 112 H 6.509498 9.782993 12.866556 113 H 7.068924 14.478643 11.752158 114 H 5.398087 14.947801 11.317929 115 H 6.567156 16.201348 11.855172 116 H 11.712310 17.256199 7.909843 117 H 13.260574 17.199911 8.816027 118 H 11.932979 18.278050 9.373944 119 H 11.310195 17.050791 2.249396 120 H 11.339604 15.252055 2.300781 121 H 12.792280 16.175376 2.774145 122 H 4.583829 15.808266 5.214665 123 H 5.551226 17.254380 4.755867 124 H 6.023778 16.266979 6.183752 125 H 13.272328 10.990007 1.070729 126 H 11.751482 10.105202 1.452813 127 H 13.117010 10.066256 2.606360 128 H 15.365266 16.181188 3.224869 129 H 16.119154 16.638019 4.786289 130 H 14.338565 16.440022 4.684215 131 H 17.712102 14.608302 9.317516 132 H 17.136854 12.911802 9.415910 133 H 17.097723 13.967973 10.875671 134 H 10.376439 11.756026 12.569721 135 H 10.623872 13.028683 11.340833 136 H 11.544969 13.088280 12.883417 137 H 16.633970 11.459126 11.321522 138 H 17.124753 9.807653 11.834172 139 H 15.384113 10.254037 11.758059 140 H 15.370693 4.833272 7.879033 141 H 14.555422 3.538445 8.819699 142 H 16.166148 4.147594 9.341472 143 H 14.048905 4.489966 2.776275 144 H 15.481930 5.434584 2.248026 145 H 13.858583 6.207251 2.310863 146 H 17.757714 11.793098 5.247071 147 H 18.513308 10.245290 4.722307 148 H 17.454794 10.287894 6.176487 149 H 9.198499 6.662010 1.090673 150 H 9.186657 8.426111 1.444661 151 H 8.518047 7.276304 2.636970 152 H 12.765648 2.340409 3.211257 153 H 12.733183 1.405662 4.742631 154 H 13.445043 3.054162 4.722429 155 H 9.786352 1.893977 10.825659 156 H 10.106662 0.995671 9.307072 157 H 8.896866 2.320000 9.315487 158 H 12.250998 7.908705 11.393734 159 H 11.803223 7.092586 12.929800 160 H 11.245247 8.770520 12.595564 ---------------------------------------------------------------------- Energy is -20.843112246 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.768 4.544 Dihedral: 7 39 9 40 -4.984 -5.496 Dihedral: 40 9 31 10 5.381 5.258 Dihedral: 10 31 23 28 -4.999 -5.341 Dihedral: 28 23 12 14 5.174 4.829 Dihedral: 14 12 6 13 -4.926 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 372 -18979.0255223 -0.0000243 0.000564 0.010298 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624284Ha -20.4418739Ha 1.47E-02 347.8m 1 Ef -18978.617328Ha -20.4349183Ha 1.15E-02 347.8m 2 Ef -18978.625145Ha -20.4427353Ha 2.53E-03 347.9m 3 Ef -18978.624430Ha -20.4420197Ha 1.23E-03 347.9m 4 Ef -18978.624323Ha -20.4419133Ha 8.44E-04 348.0m 5 Ef -18978.624285Ha -20.4418746Ha 5.82E-04 348.0m 6 Ef -18978.624282Ha -20.4418722Ha 9.15E-05 348.1m 7 Ef -18978.624303Ha -20.4418933Ha 3.89E-05 348.1m 8 Ef -18978.624308Ha -20.4418977Ha 1.84E-05 348.2m 9 Ef -18978.624309Ha -20.4418992Ha 1.06E-05 348.2m 10 Ef -18978.624310Ha -20.4419002Ha 5.97E-06 348.3m 11 Ef -18978.624311Ha -20.4419012Ha 2.43E-06 348.3m 12 Ef -18978.624312Ha -20.4419018Ha 1.01E-06 348.4m 13 Ef -18978.624312Ha -20.4419019Ha 6.13E-07 348.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16998Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11750Ha -3.197eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.604511 21.005764 17.680955 0.000117 0.000074 0.000358 df S 14.144568 21.586050 21.523966 0.000053 -0.000392 -0.000046 df Au 15.848102 18.813390 8.789888 -0.000191 0.000194 0.000155 df S 13.665149 19.907608 4.889649 0.000138 0.000037 0.000192 df Au 18.020904 24.259801 13.246355 -0.000011 0.000142 -0.000136 df Au 21.830954 26.618081 16.067116 -0.001140 0.000035 -0.000201 df Au 13.668623 25.293519 10.426653 0.001041 -0.000028 -0.000082 df Au 14.677193 15.454170 13.191870 -0.000030 -0.000031 -0.000106 df Au 10.711685 17.617856 15.943808 0.000936 -0.000633 0.000083 df Au 16.040998 11.159556 10.407003 -0.000743 0.000355 -0.000046 df Au 23.355918 22.540143 13.305997 0.000125 0.000027 0.000147 df Au 27.303242 20.282036 15.891833 0.000100 0.000799 -0.000107 df Au 21.988810 26.863275 10.698972 0.000978 0.000089 0.000038 df Au 27.061037 20.282529 10.508039 -0.000101 -0.000861 0.000151 df Au 13.515345 20.948773 13.206324 -0.000181 -0.000075 0.000164 df S 7.481829 15.776736 18.582028 -0.000062 -0.000045 -0.000319 df S 30.599158 19.669494 7.684860 0.000237 -0.000096 -0.000037 df Au 23.989375 16.971692 13.276594 -0.000136 0.000296 -0.000155 df Au 21.817625 19.765780 17.716325 0.000104 0.000013 -0.000179 df S 23.562199 21.549799 21.587289 0.000318 -0.000028 -0.000202 df Au 20.416161 21.611793 8.829602 0.000275 -0.000093 0.000295 df S 22.472253 23.054818 4.973803 0.000105 0.000092 -0.000133 df Au 24.050071 12.459370 16.072886 0.000464 0.000615 -0.000092 df S 21.028333 30.762188 8.546310 -0.000274 -0.000194 -0.000273 df S 21.880236 30.185386 18.909226 0.000054 -0.000022 -0.000209 df Au 19.805450 13.244366 13.257331 0.000405 0.000123 0.000035 df S 27.156416 10.633588 18.868635 0.000326 -0.000010 0.000023 df Au 24.249182 12.258175 10.699437 -0.000782 -0.000577 0.000348 df S 28.129386 11.194919 8.561679 0.000117 0.000097 0.000153 df S 30.950211 18.604103 18.034072 -0.000293 -0.000067 -0.000583 df Au 15.867169 10.888443 15.777331 0.000559 -0.000945 0.000042 df S 12.580456 8.546388 17.896269 0.000199 0.000075 0.000348 df S 13.709996 8.412601 7.608535 -0.000066 0.000229 -0.000044 df S 12.440326 28.699792 7.643131 -0.000262 0.000063 -0.000244 df Au 18.133090 15.867977 17.697057 -0.000039 0.000061 0.000019 df S 18.749631 13.481630 21.584592 0.000104 -0.000050 0.000252 df Au 20.562269 16.250220 8.795869 0.000171 -0.000392 0.000139 df S 20.733303 13.781025 4.909893 -0.000199 -0.000029 -0.000007 df Au 13.444934 25.491492 15.812206 -0.001291 0.000109 -0.000105 df Au 10.491015 17.576634 10.556255 -0.000850 0.000504 -0.000180 df S 7.599737 14.799296 8.392704 -0.000130 -0.000022 -0.000136 df S 13.085249 29.444361 18.057003 -0.000004 0.000175 -0.000140 df Au 10.006771 12.157111 18.100474 0.000335 0.000225 -0.000022 df Au 10.621332 11.557580 8.138309 0.000147 -0.000349 0.000013 df Au 17.492975 29.865713 18.339974 0.000310 -0.000155 0.000302 df Au 16.711498 29.789690 8.214748 0.000231 0.000295 0.000000 df Au 29.110692 14.575251 18.291793 -0.000071 0.000056 0.000111 df Au 29.380175 15.435064 8.229089 -0.000303 0.000399 -0.000012 df Au 20.693863 9.905963 7.092193 0.000122 0.000061 -0.000194 df S 20.768446 5.803009 8.827451 0.000029 0.000128 0.000041 df Au 20.887827 6.312495 13.227424 -0.000112 0.000056 -0.000030 df Au 20.010882 9.838490 19.378161 -0.000250 0.000246 -0.000075 df S 21.194036 5.920602 17.626113 -0.000239 0.000082 0.000044 df Au 25.862932 24.906157 7.168645 0.000097 -0.000130 -0.000047 df S 29.373282 27.018069 8.921789 0.000109 0.000105 0.000456 df Au 28.782962 26.957789 13.308233 -0.000116 0.000014 -0.000391 df Au 26.121098 24.461065 19.408044 0.000009 -0.000017 -0.000152 df S 28.913344 27.478486 17.705357 -0.000037 -0.000112 0.000268 df Au 10.309590 21.892807 7.024907 -0.000211 0.000139 0.000008 df S 6.712554 23.898161 8.714810 0.000050 -0.000150 0.000075 df Au 6.981063 23.428443 13.106572 -0.000057 -0.000019 -0.000041 df Au 10.374479 22.338078 19.277912 -0.000170 0.000142 -0.000202 df S 6.409662 23.313132 17.495376 0.000160 -0.000053 0.000008 df Au 18.904985 18.886558 13.248663 0.000197 0.000028 -0.000010 df C 7.265053 15.793575 5.078965 0.000037 -0.000271 0.000095 df C 12.885000 5.784791 9.733321 0.000184 -0.000041 -0.000056 df C 4.833917 15.492310 16.343724 -0.000163 0.000167 -0.000247 df C 13.478437 8.065102 21.217439 -0.000054 0.000118 -0.000393 df C 5.853857 26.652235 18.271261 -0.000079 0.000141 -0.000081 df C 4.024301 21.859462 7.897473 -0.000078 0.000048 0.000180 df C 15.496733 22.520194 3.528838 0.000161 0.000142 -0.000022 df C 13.765889 18.403339 22.847553 0.000075 0.000301 -0.000079 df C 12.186261 28.836549 21.359360 -0.000086 -0.000063 -0.000120 df C 23.001572 32.726259 16.816004 -0.000079 0.000077 -0.000025 df C 22.104542 30.554623 5.248816 -0.000185 0.000047 0.000197 df C 10.567777 30.696783 9.790299 -0.000020 -0.000374 0.000021 df C 23.787624 20.184582 3.534200 0.000000 -0.000129 0.000088 df C 28.921476 30.374728 8.152210 -0.000091 0.000067 0.000186 df C 32.096216 26.330180 18.492131 0.000030 0.000009 -0.000116 df C 20.999710 23.491626 22.900832 0.000010 0.000086 0.000028 df C 30.930113 19.647887 21.353508 0.000021 0.000099 0.000346 df C 28.742545 8.352802 16.775798 -0.000180 0.000021 0.000113 df C 27.447408 10.350032 5.257504 -0.000206 0.000138 -0.000549 df C 33.310099 20.224697 9.792804 -0.000309 0.000080 -0.000291 df C 17.555292 14.028292 3.545291 0.000051 -0.000122 0.000009 df C 23.932778 4.552017 8.128932 0.000078 0.000015 -0.000001 df C 18.612356 3.731407 18.393718 0.000155 0.000179 0.000117 df C 21.677893 14.725841 22.962857 -0.000440 -0.000203 -0.000094 df H 6.173370 14.328024 4.098881 -0.000258 0.000153 0.000189 df H 9.106922 16.053108 4.173754 0.000037 -0.000078 -0.000049 df H 6.226301 17.585677 5.045177 -0.000013 -0.000037 -0.000102 df H 12.300112 6.467699 11.597430 -0.000023 0.000053 -0.000051 df H 14.580072 4.602244 9.912156 0.000281 -0.000062 -0.000052 df H 11.350642 4.705662 8.849779 -0.000096 0.000063 0.000071 df H 3.492119 14.110356 17.111413 0.000123 -0.000073 0.000071 df H 5.479914 14.903138 14.467896 0.000060 0.000097 0.000084 df H 3.946979 17.364092 16.230623 0.000042 0.000235 0.000158 df H 14.971576 6.629874 21.276847 0.000040 -0.000139 -0.000065 df H 11.804387 7.388253 22.236698 0.000119 0.000055 0.000025 df H 14.172689 9.816643 22.070628 0.000023 -0.000090 -0.000289 df H 5.646532 26.789142 20.330265 -0.000020 -0.000206 0.000029 df H 4.088020 27.235022 17.352370 0.000047 0.000181 -0.000152 df H 7.417303 27.841138 17.615438 0.000158 -0.000026 -0.000077 df H 4.292845 19.939749 8.623115 -0.000007 0.000128 -0.000147 df H 3.848360 21.835791 5.831607 0.000007 -0.000071 0.000210 df H 2.322852 22.699581 8.733379 0.000139 -0.000046 -0.000053 df H 14.348338 23.395352 2.041931 -0.000004 -0.000267 0.000136 df H 17.227198 21.718790 2.716674 -0.000197 0.000159 0.000127 df H 15.999311 23.923952 4.962608 -0.000034 -0.000089 -0.000124 df H 15.578802 17.842842 23.683513 0.000131 -0.000125 0.000096 df H 13.236073 17.033531 21.389083 0.000054 -0.000085 0.000014 df H 12.299857 18.487621 24.312674 -0.000152 -0.000237 0.000121 df H 13.358874 27.357381 22.206292 0.000053 0.000057 -0.000020 df H 10.201367 28.246905 21.391254 0.000214 0.000149 0.000112 df H 12.412319 30.613393 22.405892 -0.000074 0.000059 0.000071 df H 22.130618 32.608887 14.942416 0.000036 -0.000088 0.000190 df H 25.056865 32.505595 16.654841 -0.000167 -0.000141 0.000056 df H 22.547514 34.542191 17.707246 0.000103 -0.000205 -0.000029 df H 21.376520 32.218200 4.247779 -0.000146 0.000153 0.000207 df H 21.429849 28.820405 4.346414 0.000085 0.000263 0.000145 df H 24.176215 30.564797 5.239318 0.000285 -0.000417 -0.000102 df H 8.663637 29.877644 9.860502 -0.000292 0.000105 -0.000073 df H 10.493328 32.609098 8.993269 -0.000010 -0.000101 0.000096 df H 11.387398 30.741801 11.689721 -0.000015 -0.000005 -0.000062 df H 25.085517 20.771152 2.027258 0.000137 0.000177 -0.000093 df H 22.207801 19.100613 2.739626 -0.000293 -0.000023 -0.000162 df H 24.782992 19.021278 4.927485 0.000196 -0.000061 0.000030 df H 29.038411 30.573212 6.091536 0.000037 -0.000038 0.000130 df H 30.463064 31.437034 9.042435 -0.000064 -0.000116 -0.000139 df H 27.097793 31.066125 8.848226 -0.000003 0.000151 0.000052 df H 33.470651 27.608429 17.612610 -0.000126 -0.000331 0.000122 df H 32.384903 24.403155 17.795391 -0.000080 0.000202 0.000227 df H 32.307410 26.396530 20.553609 0.000166 -0.000239 -0.000288 df H 19.607732 22.214944 23.754966 -0.000055 0.000263 -0.000019 df H 20.076548 24.619295 21.431284 -0.000078 0.000007 -0.000006 df H 21.818090 24.732294 24.346284 0.000016 0.000101 0.000021 df H 31.433348 21.657280 21.394951 0.000004 0.000159 -0.000175 df H 32.359625 18.534274 22.363633 0.000121 -0.000143 -0.000017 df H 29.070497 19.380199 22.220464 -0.000147 -0.000061 0.000038 df H 29.049873 9.135436 14.883653 -0.000033 -0.000056 -0.000210 df H 27.509368 6.688268 16.660332 -0.000077 -0.000195 -0.000001 df H 30.552523 7.839091 17.648639 0.000004 0.000111 0.000298 df H 26.552485 8.483651 5.246517 0.000141 0.000164 0.000150 df H 29.256984 10.273502 4.248295 -0.000148 0.000008 0.000232 df H 26.187387 11.728930 4.369315 -0.000062 -0.000143 0.000107 df H 33.555842 22.280726 9.925825 0.000097 0.000395 0.000037 df H 34.986524 19.358456 8.929574 0.000318 -0.000212 -0.000161 df H 32.983024 19.431829 11.677443 -0.000109 -0.000011 0.000092 df H 17.381885 12.592330 2.060140 -0.000026 -0.000127 -0.000051 df H 17.359064 15.926081 2.734342 0.000007 -0.000104 -0.000004 df H 16.094991 13.748316 4.984058 0.000188 -0.000041 0.000061 df H 24.123915 4.423723 6.067764 0.000014 -0.000008 -0.000129 df H 24.061867 2.656021 8.959587 0.000134 0.000001 -0.000077 df H 25.404771 5.771260 8.924716 -0.000113 -0.000041 0.000192 df H 18.495924 3.580494 20.458982 -0.000049 -0.000076 0.000186 df H 19.097898 1.883086 17.588195 -0.000135 0.000116 0.000118 df H 16.812689 4.386007 17.605315 -0.000049 -0.000099 -0.000266 df H 23.152646 14.947994 21.528507 0.000028 -0.000180 0.000017 df H 22.308542 13.404412 24.431037 0.000278 -0.000191 0.000075 df H 21.250994 16.574678 23.800840 0.000022 0.000181 0.000217 df binding energy -20.8431346Ha -567.17079eV -13079.526kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5110588Ha Electrostatic = 3.4245211Ha Exchange-correlation = 7.3387136Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4012327Ha ===================== Total DFT-D energy = -18979.0255447Ha Total Energy Binding E Time Iter Ef -18979.025545Ha -20.8431346Ha 348.7m 15 Df binding energy extrapolated to T=0K -20.8431346 Ha -567.17079 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 373 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.786729 11.115771 9.356358 2 S 7.484983 11.422846 11.389992 3 Au 8.386455 9.955617 4.651409 4 S 7.231286 10.534652 2.587491 5 Au 9.536252 12.837734 7.009669 6 Au 11.552443 14.085682 8.502351 7 Au 7.233124 13.384754 5.517547 8 Au 7.766836 8.177995 6.980837 9 Au 5.668379 9.322968 8.437100 10 Au 8.488530 5.905382 5.507149 11 Au 12.359419 11.927730 7.041230 12 Au 14.448254 10.732791 8.409596 13 Au 11.635977 14.215433 5.661652 14 Au 14.320084 10.733052 5.560615 15 Au 7.152012 11.085613 6.988485 16 S 3.959213 8.348689 9.833186 17 S 16.192377 10.408648 4.066653 18 Au 12.694631 8.981033 7.025671 19 Au 11.545390 10.459601 9.375075 20 S 12.468579 11.403663 11.423502 21 Au 10.803767 11.436469 4.672424 22 S 11.891804 12.200084 2.632023 23 Au 12.726749 6.593214 8.505405 24 S 11.127714 16.278649 4.522512 25 S 11.578522 15.973419 10.006331 26 Au 10.480593 7.008617 7.015478 27 S 14.370556 5.627052 9.984852 28 Au 12.832114 6.486747 5.661898 29 S 14.885430 5.924096 4.530645 30 S 16.378146 9.844867 9.543220 31 Au 8.396544 5.761916 8.349004 32 S 6.657290 4.522554 9.470298 33 S 7.255018 4.451757 4.026263 34 S 6.583137 15.187276 4.044571 35 Au 9.595618 8.396972 9.364879 36 S 9.921877 7.134171 11.422074 37 Au 10.881084 8.599246 4.654573 38 S 10.971591 7.292604 2.598203 39 Au 7.114753 13.489516 8.367459 40 Au 5.551606 9.301154 5.586129 41 S 4.021608 7.831450 4.441228 42 S 6.924416 15.581285 9.555354 43 Au 5.295355 6.433266 9.578358 44 Au 5.620567 6.116008 4.306607 45 Au 9.256884 15.804255 9.705096 46 Au 8.843344 15.764025 4.347057 47 Au 15.404715 7.712891 9.679600 48 Au 15.547319 8.167884 4.354647 49 Au 10.950721 5.242010 3.753027 50 S 10.990189 3.070820 4.671286 51 Au 11.053362 3.340428 6.999652 52 Au 10.589303 5.206305 10.254481 53 S 11.215401 3.133048 9.327338 54 Au 13.686074 13.179771 3.793484 55 S 15.543672 14.297346 4.721207 56 Au 15.231287 14.265448 7.042414 57 Au 13.822690 12.944238 10.270295 58 S 15.300283 14.540989 9.369271 59 Au 5.455600 11.585175 3.717421 60 S 3.552130 12.646362 4.611679 61 Au 3.694220 12.397798 6.935699 62 Au 5.489938 11.820802 10.201432 63 S 3.391847 12.336778 9.258154 64 Au 10.004087 9.994336 7.010890 65 C 3.844500 8.357600 2.687672 66 C 6.818448 3.061179 5.150652 67 C 2.557999 8.198177 8.648727 68 C 7.132482 4.267868 11.227785 69 C 3.097728 14.103755 9.668735 70 C 2.129569 11.567529 4.179163 71 C 8.200518 11.917173 1.867380 72 C 7.284595 9.738628 12.090404 73 C 6.448692 15.259644 11.302886 74 C 12.171907 17.317990 8.898646 75 C 11.697220 16.168810 2.777554 76 C 5.592227 16.244038 5.180803 77 C 12.587869 10.681221 1.870218 78 C 15.304586 16.073614 4.313964 79 C 16.984586 13.933331 9.785614 80 C 11.112568 12.431233 12.118598 81 C 16.367511 10.397214 11.299790 82 C 15.209900 4.420112 8.877370 83 C 14.524543 5.477001 2.782152 84 C 17.626945 10.702449 5.182128 85 C 9.289860 7.423453 1.876087 86 C 12.664681 2.408824 4.301646 87 C 9.849235 1.974576 9.733536 88 C 11.471447 7.792579 12.151421 89 H 3.266807 7.582064 2.169034 90 H 4.819175 8.494939 2.208656 91 H 3.294817 9.305940 2.669793 92 H 6.508939 3.422559 6.137096 93 H 7.715442 2.435402 5.245287 94 H 6.006501 2.490129 4.683101 95 H 1.847950 7.466879 9.054970 96 H 2.899846 7.886401 7.656081 97 H 2.088651 9.188682 8.588876 98 H 7.922617 3.508378 11.259222 99 H 6.246613 3.909695 11.767154 100 H 7.499864 5.194744 11.679273 101 H 2.988016 14.176203 10.758313 102 H 2.163287 14.412153 9.182479 103 H 3.925067 14.732896 9.321688 104 H 2.271676 10.551661 4.563156 105 H 2.036464 11.555003 3.085954 106 H 1.229200 12.012101 4.621505 107 H 7.592813 12.380287 1.080544 108 H 9.116241 11.493089 1.437602 109 H 8.466471 12.660010 2.626099 110 H 8.243947 9.442025 12.532775 111 H 7.004228 9.013756 11.318615 112 H 6.508804 9.783228 12.865713 113 H 7.069212 14.476903 11.751064 114 H 5.398331 14.947618 11.319764 115 H 6.568316 16.199910 11.856687 116 H 11.711019 17.255880 7.907186 117 H 13.259522 17.201220 8.813362 118 H 11.931631 18.278940 9.370271 119 H 11.311967 17.049137 2.247828 120 H 11.340188 15.251101 2.300023 121 H 12.793502 16.174194 2.772528 122 H 4.584599 15.810569 5.217953 123 H 5.552830 17.255992 4.759033 124 H 6.025952 16.267860 6.185934 125 H 13.274684 10.991621 1.072779 126 H 11.751862 10.107609 1.449748 127 H 13.114595 10.065627 2.607513 128 H 15.366465 16.178647 3.223502 129 H 16.120359 16.635762 4.785050 130 H 14.339535 16.439485 4.682280 131 H 17.711906 14.609751 9.320192 132 H 17.137353 12.913594 9.416915 133 H 17.096345 13.968442 10.876502 134 H 10.375965 11.755642 12.570587 135 H 10.624051 13.027970 11.340947 136 H 11.545636 13.087767 12.883499 137 H 16.633811 11.460539 11.321721 138 H 17.123976 9.807915 11.834325 139 H 15.383444 10.255560 11.758563 140 H 15.372531 4.834265 7.876090 141 H 14.557331 3.539279 8.816268 142 H 16.167699 4.148268 9.339257 143 H 14.050970 4.489355 2.776337 144 H 15.482129 5.436503 2.248101 145 H 13.857768 6.206682 2.312142 146 H 17.756987 11.790452 5.252521 147 H 18.514071 10.244054 4.725327 148 H 17.453865 10.282881 6.179437 149 H 9.198097 6.663574 1.090179 150 H 9.186021 8.427719 1.446951 151 H 8.517102 7.275295 2.637450 152 H 12.765826 2.340933 3.210922 153 H 12.732992 1.405506 4.741209 154 H 13.443626 3.054019 4.722756 155 H 9.787622 1.894716 10.826427 156 H 10.106172 0.996486 9.307272 157 H 8.896892 2.320975 9.316331 158 H 12.251853 7.910138 11.392395 159 H 11.805172 7.093309 12.928348 160 H 11.245542 8.770942 12.594862 ---------------------------------------------------------------------- Energy is -20.843134617 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.768 4.544 Dihedral: 7 39 9 40 -5.008 -5.496 Dihedral: 40 9 31 10 5.355 5.258 Dihedral: 10 31 23 28 -4.992 -5.341 Dihedral: 28 23 12 14 5.162 4.829 Dihedral: 14 12 6 13 -4.928 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 373 -18979.0255447 -0.0000224 0.000583 0.012176 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624326Ha -20.4419158Ha 1.47E-02 348.8m 1 Ef -18978.617353Ha -20.4349426Ha 1.15E-02 348.8m 2 Ef -18978.625169Ha -20.4427585Ha 2.53E-03 348.9m 3 Ef -18978.624453Ha -20.4420434Ha 1.23E-03 348.9m 4 Ef -18978.624347Ha -20.4419369Ha 8.44E-04 349.0m 5 Ef -18978.624309Ha -20.4418985Ha 5.83E-04 349.0m 6 Ef -18978.624306Ha -20.4418960Ha 9.15E-05 349.1m 7 Ef -18978.624327Ha -20.4419171Ha 3.88E-05 349.1m 8 Ef -18978.624331Ha -20.4419214Ha 1.83E-05 349.2m 9 Ef -18978.624333Ha -20.4419228Ha 1.06E-05 349.2m 10 Ef -18978.624334Ha -20.4419240Ha 5.58E-06 349.2m 11 Ef -18978.624335Ha -20.4419250Ha 2.37E-06 349.3m 12 Ef -18978.624336Ha -20.4419255Ha 9.89E-07 349.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16999Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11749Ha -3.197eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.605326 21.005322 17.680687 0.000167 0.000019 0.000257 df S 14.145510 21.587086 21.525236 0.000055 -0.000266 0.000061 df Au 15.845373 18.811949 8.789104 -0.000242 0.000175 0.000145 df S 13.664086 19.907804 4.887836 0.000259 0.000111 0.000052 df Au 18.021391 24.257362 13.247346 0.000039 0.000076 -0.000140 df Au 21.830009 26.618310 16.066686 -0.001151 0.000005 -0.000255 df Au 13.669855 25.296784 10.430047 0.001067 0.000041 -0.000010 df Au 14.675571 15.454006 13.190396 -0.000088 -0.000002 -0.000116 df Au 10.710538 17.617718 15.941879 0.001022 -0.000604 -0.000057 df Au 16.040278 11.159218 10.406871 -0.000709 0.000387 -0.000055 df Au 23.356851 22.541920 13.305370 0.000143 0.000160 0.000198 df Au 27.301948 20.282293 15.893169 0.000118 0.000777 -0.000037 df Au 21.986203 26.864588 10.700106 0.000956 0.000035 0.000151 df Au 27.062119 20.282045 10.508468 -0.000056 -0.000855 0.000115 df Au 13.515795 20.948933 13.207161 -0.000155 -0.000122 0.000221 df S 7.480353 15.774471 18.579945 -0.000079 -0.000006 -0.000256 df S 30.601487 19.667988 7.687741 0.000220 0.000099 -0.000086 df Au 23.989348 16.971214 13.275574 -0.000127 0.000272 -0.000163 df Au 21.818852 19.765552 17.715793 0.000092 -0.000023 -0.000154 df S 23.561252 21.548924 21.588252 0.000211 -0.000012 -0.000148 df Au 20.412477 21.613192 8.828981 0.000240 -0.000022 0.000233 df S 22.469526 23.055188 4.973591 0.000063 0.000040 -0.000118 df Au 24.049822 12.458032 16.072228 0.000572 0.000545 -0.000002 df S 21.028392 30.762950 8.543759 -0.000309 -0.000130 -0.000224 df S 21.878566 30.188173 18.904728 0.000163 0.000068 -0.000355 df Au 19.804393 13.243612 13.255683 0.000278 0.000065 0.000008 df S 27.158541 10.634378 18.863649 0.000173 -0.000084 -0.000038 df Au 24.248781 12.256871 10.699590 -0.000678 -0.000604 0.000359 df S 28.128446 11.193083 8.563873 -0.000024 0.000107 0.000126 df S 30.950172 18.607481 18.034794 -0.000316 -0.000085 -0.000538 df Au 15.867561 10.889163 15.777590 0.000520 -0.000964 0.000025 df S 12.583469 8.545584 17.896631 0.000246 0.000074 0.000023 df S 13.709767 8.409351 7.611897 0.000001 0.000236 -0.000015 df S 12.439603 28.702292 7.646741 -0.000142 0.000042 -0.000212 df Au 18.134972 15.868839 17.695064 -0.000003 0.000160 -0.000069 df S 18.750363 13.481986 21.583771 -0.000159 -0.000132 0.000225 df Au 20.562079 16.250788 8.794319 0.000180 -0.000400 0.000108 df S 20.731941 13.779974 4.908775 -0.000225 -0.000099 -0.000124 df Au 13.444837 25.492296 15.812963 -0.001290 0.000081 -0.000176 df Au 10.488687 17.578419 10.556946 -0.000848 0.000500 -0.000069 df S 7.600478 14.799451 8.389924 -0.000161 0.000009 -0.000027 df S 13.082581 29.445644 18.058517 -0.000031 0.000214 0.000051 df Au 10.007989 12.155608 18.100339 0.000357 0.000184 -0.000001 df Au 10.622020 11.556928 8.138445 0.000149 -0.000341 0.000032 df Au 17.490198 29.868883 18.338092 0.000213 -0.000134 0.000296 df Au 16.710969 29.790712 8.212243 0.000103 0.000246 -0.000058 df Au 29.112444 14.578410 18.289385 0.000029 0.000236 0.000072 df Au 29.380675 15.432120 8.230002 -0.000319 0.000179 -0.000043 df Au 20.692045 9.905154 7.090837 0.000100 0.000119 -0.000245 df S 20.766449 5.801475 8.826253 0.000084 0.000034 0.000001 df Au 20.888056 6.312452 13.226658 -0.000062 0.000066 0.000010 df Au 20.012018 9.837815 19.379586 -0.000241 0.000222 -0.000001 df S 21.195205 5.920730 17.625244 -0.000232 0.000058 0.000001 df Au 25.859857 24.906187 7.168847 0.000118 -0.000086 -0.000064 df S 29.371453 27.014789 8.921658 0.000048 0.000094 0.000394 df Au 28.781696 26.957683 13.308565 -0.000122 0.000044 -0.000358 df Au 26.119939 24.461307 19.409024 0.000028 0.000020 -0.000161 df S 28.911470 27.479018 17.705492 -0.000081 -0.000151 0.000240 df Au 10.308890 21.894906 7.024063 -0.000243 0.000146 -0.000040 df S 6.712520 23.901548 8.715929 0.000018 -0.000096 0.000113 df Au 6.981233 23.430394 13.107914 -0.000056 0.000001 0.000054 df Au 10.374441 22.337972 19.278905 -0.000232 0.000150 -0.000198 df S 6.409492 23.312294 17.495977 0.000130 0.000042 -0.000041 df Au 18.904833 18.885640 13.248121 0.000176 0.000047 0.000066 df C 7.267934 15.794911 5.075937 0.000063 -0.000404 0.000389 df C 12.882360 5.782922 9.738253 0.000140 -0.000253 0.000246 df C 4.833631 15.487568 16.339444 -0.000282 0.000172 -0.000429 df C 13.479174 8.064478 21.220317 0.000012 0.000173 -0.000155 df C 5.852460 26.650152 18.274172 -0.000026 0.000147 -0.000140 df C 4.024782 21.862216 7.897506 -0.000081 0.000040 0.000190 df C 15.495474 22.519657 3.528102 0.000210 -0.000053 0.000029 df C 13.766350 18.403075 22.847208 0.000096 0.000302 -0.000042 df C 12.186967 28.834992 21.360040 0.000068 -0.000110 -0.000318 df C 22.998403 32.726616 16.810135 -0.000194 -0.000294 0.000175 df C 22.107060 30.551858 5.246833 -0.000119 -0.000041 0.000089 df C 10.570233 30.700550 9.796617 -0.000123 -0.000289 0.000275 df C 23.787582 20.186402 3.533816 0.000104 0.000025 0.000096 df C 28.924250 30.371340 8.149384 -0.000062 0.000130 0.000209 df C 32.094909 26.333368 18.494754 0.000136 -0.000009 -0.000104 df C 20.999226 23.490370 22.901764 0.000070 -0.000089 -0.000051 df C 30.929664 19.650816 21.354340 -0.000045 0.000148 0.000434 df C 28.745865 8.355362 16.769971 -0.000126 0.000080 0.000263 df C 27.448508 10.349831 5.259918 -0.000095 0.000234 -0.000272 df C 33.309837 20.218465 9.800804 -0.000411 0.000059 -0.000230 df C 17.553339 14.029510 3.546734 0.000115 -0.000006 0.000096 df C 23.930590 4.551616 8.127769 0.000085 -0.000024 0.000037 df C 18.613073 3.732487 18.394772 0.000070 0.000077 0.000035 df C 21.680810 14.727061 22.960865 -0.000143 -0.000140 0.000037 df H 6.177394 14.330015 4.091165 -0.000481 -0.000038 -0.000080 df H 9.110845 16.058453 4.171730 0.000326 0.000030 -0.000222 df H 6.227227 17.586745 5.043139 -0.000132 0.000165 -0.000109 df H 12.293360 6.468056 11.599283 0.000074 -0.000006 -0.000305 df H 14.577148 4.602032 9.921427 0.000055 0.000066 -0.000101 df H 11.351482 4.702631 8.851444 0.000074 0.000154 0.000081 df H 3.489830 14.108341 17.108399 0.000083 -0.000017 0.000086 df H 5.482587 14.895275 14.465994 0.000105 0.000142 0.000179 df H 3.947962 17.359388 16.222778 0.000064 0.000120 0.000202 df H 14.968326 6.624918 21.280307 0.000024 -0.000217 -0.000096 df H 11.803003 7.390997 22.238575 0.000109 0.000008 0.000064 df H 14.176454 9.815031 22.073440 0.000022 -0.000035 -0.000232 df H 5.645764 26.785385 20.333527 -0.000026 -0.000238 0.000094 df H 4.085929 27.232137 17.356148 0.000053 0.000150 -0.000162 df H 7.414877 27.840056 17.618150 0.000125 -0.000067 -0.000093 df H 4.294376 19.942591 8.622764 -0.000003 0.000162 -0.000142 df H 3.849192 21.838959 5.831547 -0.000009 -0.000072 0.000189 df H 2.322361 22.700658 8.733117 0.000119 -0.000083 -0.000072 df H 14.346737 23.395993 2.042251 0.000005 -0.000256 0.000188 df H 17.226119 21.720384 2.715262 -0.000289 0.000271 0.000192 df H 15.998112 23.923328 4.961509 -0.000052 -0.000147 -0.000234 df H 15.578735 17.841362 23.684399 0.000242 -0.000194 0.000137 df H 13.237493 17.034203 21.386922 0.000035 -0.000169 -0.000100 df H 12.298534 18.487971 24.310813 -0.000230 -0.000161 0.000157 df H 13.359229 27.353849 22.203807 0.000024 0.000043 -0.000070 df H 10.201579 28.246416 21.394048 0.000165 0.000154 0.000155 df H 12.414110 30.610644 22.408798 -0.000116 0.000130 0.000095 df H 22.126574 32.608325 14.936570 -0.000034 -0.000083 0.000084 df H 25.054282 32.508068 16.647726 -0.000026 -0.000075 0.000045 df H 22.544995 34.544339 17.699503 0.000112 -0.000015 0.000012 df H 21.381217 32.215132 4.244551 -0.000065 0.000023 0.000266 df H 21.430335 28.818482 4.345240 0.000079 0.000393 0.000189 df H 24.178554 30.561142 5.237266 0.000231 -0.000351 -0.000162 df H 8.666308 29.881815 9.867970 -0.000191 0.000120 -0.000110 df H 10.495989 32.613065 9.000170 -0.000018 -0.000107 0.000090 df H 11.392712 30.743321 11.694173 -0.000039 -0.000055 -0.000252 df H 25.090274 20.773944 2.031144 0.000165 0.000191 -0.000166 df H 22.208676 19.105400 2.732700 -0.000377 -0.000037 -0.000173 df H 24.777066 19.019566 4.928756 0.000195 -0.000156 0.000109 df H 29.042086 30.567663 6.088468 0.000019 -0.000062 0.000093 df H 30.466654 31.431998 9.039890 -0.000085 -0.000161 -0.000124 df H 27.101019 31.065088 8.844014 0.000015 0.000116 0.000050 df H 33.469658 27.612764 17.618267 -0.000155 -0.000431 0.000226 df H 32.386102 24.407242 17.797723 -0.000088 0.000333 0.000285 df H 32.303826 26.398916 20.556061 0.000177 -0.000239 -0.000441 df H 19.606309 22.214238 23.756213 -0.000152 0.000170 0.000057 df H 20.077336 24.618841 21.431559 -0.000066 0.000078 -0.000120 df H 21.818435 24.731335 24.347269 0.000112 0.000217 0.000126 df H 31.433326 21.660205 21.394956 -0.000029 0.000217 -0.000242 df H 32.358429 18.535236 22.363545 0.000136 -0.000249 -0.000053 df H 29.069877 19.383695 22.220609 -0.000088 -0.000050 -0.000003 df H 29.052191 9.138633 14.877566 -0.000070 -0.000037 -0.000333 df H 27.513463 6.690161 16.653205 -0.000073 -0.000235 -0.000033 df H 30.555850 7.840957 17.642537 0.000008 0.000051 0.000314 df H 26.557167 8.481487 5.247226 0.000104 0.000106 0.000147 df H 29.257262 10.278033 4.248402 -0.000121 0.000029 0.000120 df H 26.185098 11.726451 4.372620 -0.000082 -0.000119 0.000061 df H 33.554137 22.274449 9.938001 0.000095 0.000409 -0.000022 df H 34.988568 19.356197 8.936765 0.000494 -0.000209 -0.000260 df H 32.980610 19.420804 11.683475 -0.000167 -0.000073 0.000226 df H 17.381171 12.595529 2.058972 0.000032 -0.000252 -0.000092 df H 17.357197 15.929092 2.739504 0.000052 -0.000001 -0.000024 df H 16.092718 13.745356 4.985031 0.000059 -0.000106 0.000149 df H 24.123307 4.424253 6.067105 0.000044 -0.000017 0.000025 df H 24.060425 2.655609 8.956860 0.000135 0.000174 -0.000180 df H 25.401622 5.770655 8.924330 -0.000242 -0.000133 0.000114 df H 18.499254 3.582016 20.460421 -0.000017 -0.000053 0.000267 df H 19.097503 1.884455 17.588496 -0.000114 0.000195 0.000131 df H 16.813177 4.388535 17.608215 -0.000029 -0.000070 -0.000258 df H 23.154459 14.950907 21.525669 0.000053 -0.000160 0.000023 df H 22.312204 13.405457 24.428093 0.000237 -0.000123 0.000012 df H 21.251886 16.574770 23.799652 -0.000014 0.000102 0.000183 df binding energy -20.8431589Ha -567.17145eV -13079.541kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5116144Ha Electrostatic = 3.4256463Ha Exchange-correlation = 7.3381203Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4012333Ha ===================== Total DFT-D energy = -18979.0255689Ha Total Energy Binding E Time Iter Ef -18979.025569Ha -20.8431589Ha 349.6m 14 Df binding energy extrapolated to T=0K -20.8431589 Ha -567.17145 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 374 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.787160 11.115538 9.356217 2 S 7.485482 11.423394 11.390664 3 Au 8.385010 9.954855 4.650993 4 S 7.230723 10.534756 2.586531 5 Au 9.536509 12.836443 7.010193 6 Au 11.551943 14.085803 8.502124 7 Au 7.233776 13.386482 5.519343 8 Au 7.765978 8.177908 6.980057 9 Au 5.667773 9.322895 8.436079 10 Au 8.488150 5.905204 5.507079 11 Au 12.359913 11.928671 7.040898 12 Au 14.447569 10.732927 8.410303 13 Au 11.634598 14.216128 5.662253 14 Au 14.320656 10.732796 5.560842 15 Au 7.152251 11.085698 6.988929 16 S 3.958432 8.347491 9.832084 17 S 16.193609 10.407851 4.068177 18 Au 12.694616 8.980779 7.025131 19 Au 11.546039 10.459480 9.374794 20 S 12.468078 11.403199 11.424011 21 Au 10.801818 11.437208 4.672095 22 S 11.890361 12.200280 2.631911 23 Au 12.726618 6.592507 8.505057 24 S 11.127746 16.279052 4.521163 25 S 11.577638 15.974893 10.003951 26 Au 10.480034 7.008218 7.014605 27 S 14.371681 5.627471 9.982213 28 Au 12.831902 6.486057 5.661979 29 S 14.884933 5.923125 4.531806 30 S 16.378126 9.846655 9.543602 31 Au 8.396752 5.762297 8.349141 32 S 6.658885 4.522128 9.470489 33 S 7.254896 4.450037 4.028042 34 S 6.582755 15.188599 4.046481 35 Au 9.596614 8.397428 9.363825 36 S 9.922265 7.134360 11.421640 37 Au 10.880984 8.599547 4.653753 38 S 10.970871 7.292048 2.597612 39 Au 7.114701 13.489942 8.367859 40 Au 5.550374 9.302099 5.586495 41 S 4.022000 7.831532 4.439757 42 S 6.923004 15.581964 9.556156 43 Au 5.296000 6.432471 9.578287 44 Au 5.620931 6.115663 4.306680 45 Au 9.255414 15.805932 9.704100 46 Au 8.843064 15.764566 4.345732 47 Au 15.405642 7.714562 9.678326 48 Au 15.547584 8.166326 4.355130 49 Au 10.949758 5.241582 3.752309 50 S 10.989131 3.070008 4.670652 51 Au 11.053483 3.340406 6.999246 52 Au 10.589904 5.205947 10.255235 53 S 11.216020 3.133116 9.326877 54 Au 13.684447 13.179787 3.793591 55 S 15.542703 14.295611 4.721138 56 Au 15.230617 14.265392 7.042590 57 Au 13.822077 12.944366 10.270813 58 S 15.299291 14.541270 9.369343 59 Au 5.455230 11.586285 3.716974 60 S 3.552112 12.648154 4.612271 61 Au 3.694309 12.398831 6.936410 62 Au 5.489918 11.820746 10.201957 63 S 3.391757 12.336334 9.258472 64 Au 10.004007 9.993850 7.010604 65 C 3.846025 8.358307 2.686070 66 C 6.817051 3.060190 5.153262 67 C 2.557848 8.195668 8.646461 68 C 7.132872 4.267538 11.229308 69 C 3.096989 14.102653 9.670275 70 C 2.129823 11.568986 4.179180 71 C 8.199852 11.916889 1.866991 72 C 7.284839 9.738488 12.090222 73 C 6.449065 15.258820 11.303246 74 C 12.170231 17.318179 8.895540 75 C 11.698552 16.167347 2.776505 76 C 5.593526 16.246032 5.184146 77 C 12.587846 10.682184 1.870015 78 C 15.306054 16.071821 4.312468 79 C 16.983895 13.935018 9.787002 80 C 11.112312 12.430569 12.119092 81 C 16.367274 10.398764 11.300230 82 C 15.211657 4.421467 8.874287 83 C 14.525125 5.476895 2.783429 84 C 17.626807 10.699151 5.186362 85 C 9.288827 7.424097 1.876851 86 C 12.663523 2.408611 4.301030 87 C 9.849614 1.975147 9.734094 88 C 11.472991 7.793225 12.150366 89 H 3.268936 7.583117 2.164951 90 H 4.821252 8.497767 2.207584 91 H 3.295306 9.306505 2.668714 92 H 6.505366 3.422748 6.138076 93 H 7.713894 2.435290 5.250193 94 H 6.006945 2.488525 4.683983 95 H 1.846739 7.465813 9.053375 96 H 2.901260 7.882240 7.655074 97 H 2.089172 9.186193 8.584725 98 H 7.920897 3.505755 11.261054 99 H 6.245880 3.911147 11.768147 100 H 7.501856 5.193891 11.680761 101 H 2.987610 14.174215 10.760039 102 H 2.162181 14.410626 9.184478 103 H 3.923784 14.732323 9.323124 104 H 2.272486 10.553165 4.562970 105 H 2.036905 11.556679 3.085922 106 H 1.228941 12.012671 4.621366 107 H 7.591966 12.380626 1.080713 108 H 9.115669 11.493932 1.436855 109 H 8.465836 12.659680 2.625517 110 H 8.243912 9.441242 12.533244 111 H 7.004980 9.014112 11.317472 112 H 6.508104 9.783413 12.864728 113 H 7.069400 14.475034 11.749749 114 H 5.398443 14.947360 11.321243 115 H 6.569264 16.198455 11.858225 116 H 11.708879 17.255582 7.904092 117 H 13.258155 17.202529 8.809597 118 H 11.930298 18.280077 9.366174 119 H 11.314453 17.047514 2.246120 120 H 11.340445 15.250084 2.299402 121 H 12.794740 16.172260 2.771442 122 H 4.586013 15.812775 5.221905 123 H 5.554238 17.258091 4.762685 124 H 6.028764 16.268665 6.188290 125 H 13.277201 10.993098 1.074835 126 H 11.752325 10.110142 1.446083 127 H 13.111459 10.064721 2.608185 128 H 15.368410 16.175711 3.221879 129 H 16.122259 16.633097 4.783704 130 H 14.341242 16.438937 4.680051 131 H 17.711380 14.612046 9.323186 132 H 17.137987 12.915756 9.418149 133 H 17.094449 13.969705 10.877799 134 H 10.375212 11.755269 12.571247 135 H 10.624469 13.027730 11.341092 136 H 11.545819 13.087259 12.884020 137 H 16.633800 11.462087 11.321723 138 H 17.123343 9.808425 11.834278 139 H 15.383117 10.257410 11.758640 140 H 15.373757 4.835956 7.872869 141 H 14.559498 3.540281 8.812497 142 H 16.169459 4.149256 9.336029 143 H 14.053447 4.488209 2.776712 144 H 15.482276 5.438901 2.248158 145 H 13.856557 6.205371 2.313891 146 H 17.756085 11.787131 5.258964 147 H 18.515153 10.242859 4.729132 148 H 17.452587 10.277047 6.182629 149 H 9.197720 6.665267 1.089561 150 H 9.185033 8.429313 1.449683 151 H 8.515900 7.273729 2.637965 152 H 12.765504 2.341214 3.210574 153 H 12.732229 1.405288 4.739766 154 H 13.441959 3.053699 4.722552 155 H 9.789384 1.895521 10.827189 156 H 10.105963 0.997211 9.307431 157 H 8.897150 2.322313 9.317866 158 H 12.252812 7.911679 11.390894 159 H 11.807110 7.093862 12.926790 160 H 11.246014 8.770991 12.594234 ---------------------------------------------------------------------- Energy is -20.843158895 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.760 4.544 Dihedral: 7 39 9 40 -5.033 -5.496 Dihedral: 40 9 31 10 5.337 5.258 Dihedral: 10 31 23 28 -4.983 -5.341 Dihedral: 28 23 12 14 5.134 4.829 Dihedral: 14 12 6 13 -4.909 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 374 -18979.0255689 -0.0000243 0.000538 0.011853 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624401Ha -20.4419907Ha 1.47E-02 349.7m 1 Ef -18978.617408Ha -20.4349984Ha 1.15E-02 349.7m 2 Ef -18978.625221Ha -20.4428110Ha 2.53E-03 349.8m 3 Ef -18978.624506Ha -20.4420963Ha 1.22E-03 349.8m 4 Ef -18978.624400Ha -20.4419901Ha 8.40E-04 349.9m 5 Ef -18978.624363Ha -20.4419525Ha 5.83E-04 349.9m 6 Ef -18978.624360Ha -20.4419501Ha 9.16E-05 350.0m 7 Ef -18978.624381Ha -20.4419713Ha 3.87E-05 350.0m 8 Ef -18978.624386Ha -20.4419755Ha 1.83E-05 350.1m 9 Ef -18978.624387Ha -20.4419769Ha 1.06E-05 350.1m 10 Ef -18978.624388Ha -20.4419784Ha 4.73E-06 350.2m 11 Ef -18978.624389Ha -20.4419792Ha 2.18E-06 350.2m 12 Ef -18978.624390Ha -20.4419797Ha 9.25E-07 350.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17001Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11750Ha -3.197eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.605543 21.004254 17.680175 0.000221 -0.000044 0.000120 df S 14.146232 21.588808 21.526692 0.000002 -0.000030 0.000122 df Au 15.843346 18.811078 8.787878 -0.000218 0.000150 0.000150 df S 13.662184 19.908115 4.885785 0.000299 0.000172 -0.000061 df Au 18.021773 24.254492 13.248747 0.000054 -0.000021 -0.000142 df Au 21.829967 26.618449 16.066762 -0.001131 -0.000021 -0.000284 df Au 13.671108 25.300062 10.433535 0.001092 0.000115 0.000047 df Au 14.673898 15.453355 13.188602 -0.000117 -0.000008 -0.000144 df Au 10.709339 17.617181 15.940064 0.001082 -0.000586 -0.000190 df Au 16.040255 11.159473 10.406397 -0.000611 0.000487 -0.000013 df Au 23.357627 22.543321 13.304729 0.000174 0.000282 0.000246 df Au 27.300445 20.282750 15.894668 0.000069 0.000783 0.000024 df Au 21.983115 26.865652 10.701145 0.000925 -0.000021 0.000243 df Au 27.063047 20.281932 10.508129 0.000015 -0.000835 0.000015 df Au 13.516686 20.948878 13.207953 -0.000084 -0.000146 0.000289 df S 7.479510 15.771879 18.579001 -0.000111 0.000045 -0.000188 df S 30.603116 19.665866 7.690373 0.000100 0.000312 -0.000134 df Au 23.989600 16.970738 13.274723 -0.000097 0.000233 -0.000166 df Au 21.819091 19.765544 17.715801 0.000053 -0.000060 -0.000102 df S 23.559935 21.548241 21.589456 0.000045 0.000020 -0.000059 df Au 20.409171 21.614707 8.827715 0.000217 0.000025 0.000122 df S 22.466892 23.055884 4.973355 0.000056 -0.000014 -0.000051 df Au 24.049825 12.457049 16.071743 0.000733 0.000463 0.000149 df S 21.028909 30.764259 8.541854 -0.000287 -0.000047 -0.000102 df S 21.876064 30.190953 18.901013 0.000259 0.000105 -0.000414 df Au 19.802768 13.242916 13.253859 0.000035 -0.000007 -0.000038 df S 27.160371 10.635785 18.858964 -0.000035 -0.000123 -0.000102 df Au 24.248130 12.256211 10.698979 -0.000558 -0.000629 0.000323 df S 28.127789 11.190529 8.566807 -0.000177 0.000126 0.000037 df S 30.951720 18.611313 18.035289 -0.000245 -0.000045 -0.000324 df Au 15.867807 10.889693 15.777947 0.000490 -0.000962 -0.000001 df S 12.585827 8.543930 17.896186 0.000239 0.000087 -0.000352 df S 13.709701 8.406347 7.614862 0.000094 0.000107 0.000051 df S 12.439650 28.704868 7.650265 -0.000011 0.000053 -0.000109 df Au 18.137190 15.869014 17.693342 0.000045 0.000231 -0.000130 df S 18.751528 13.482197 21.582858 -0.000407 -0.000177 0.000172 df Au 20.561237 16.252301 8.792560 0.000147 -0.000343 0.000068 df S 20.730855 13.779019 4.908028 -0.000167 -0.000146 -0.000218 df Au 13.444544 25.492639 15.814041 -0.001285 0.000044 -0.000237 df Au 10.486426 17.580207 10.557659 -0.000861 0.000484 0.000019 df S 7.600945 14.799810 8.387790 -0.000140 0.000001 0.000127 df S 13.079641 29.447010 18.059484 0.000009 0.000260 0.000214 df Au 10.008859 12.153130 18.100591 0.000377 0.000115 0.000017 df Au 10.622158 11.556985 8.138267 0.000061 -0.000252 0.000053 df Au 17.486474 29.872462 18.335772 0.000036 -0.000104 0.000269 df Au 16.710608 29.791605 8.209610 -0.000112 0.000164 -0.000139 df Au 29.115132 14.581435 18.286460 0.000113 0.000339 0.000015 df Au 29.381558 15.428192 8.230503 -0.000328 -0.000076 -0.000090 df Au 20.689439 9.904018 7.089701 0.000052 0.000138 -0.000276 df S 20.763870 5.799627 8.824932 0.000153 -0.000077 -0.000062 df Au 20.888553 6.312154 13.225896 -0.000010 0.000075 0.000040 df Au 20.014121 9.836562 19.381489 -0.000208 0.000171 0.000079 df S 21.197374 5.920466 17.624552 -0.000182 0.000058 -0.000027 df Au 25.857152 24.905569 7.169097 0.000140 -0.000060 -0.000078 df S 29.370245 27.010585 8.921132 -0.000014 0.000052 0.000219 df Au 28.780770 26.957828 13.309615 -0.000135 0.000087 -0.000173 df Au 26.118475 24.461917 19.410165 0.000034 0.000037 -0.000158 df S 28.909536 27.480444 17.705611 -0.000067 -0.000135 0.000141 df Au 10.308708 21.897215 7.023770 -0.000206 0.000108 -0.000095 df S 6.712507 23.905842 8.716652 -0.000050 -0.000008 0.000125 df Au 6.981659 23.432674 13.109140 -0.000033 0.000024 0.000149 df Au 10.374405 22.337208 19.280528 -0.000213 0.000124 -0.000143 df S 6.408935 23.310802 17.496689 0.000040 0.000143 -0.000081 df Au 18.904218 18.884430 13.247454 0.000111 0.000062 0.000126 df C 7.269663 15.797253 5.073371 0.000019 -0.000372 0.000484 df C 12.879662 5.781496 9.741833 0.000079 -0.000352 0.000426 df C 4.834067 15.482395 16.336820 -0.000319 0.000101 -0.000479 df C 13.479621 8.062503 21.222592 0.000082 0.000112 0.000096 df C 5.850194 26.647149 18.277653 0.000030 0.000121 -0.000138 df C 4.025143 21.866011 7.896800 -0.000044 0.000033 0.000136 df C 15.494062 22.518861 3.526619 0.000133 -0.000227 0.000117 df C 13.767249 18.402885 22.847599 0.000096 0.000091 0.000056 df C 12.186704 28.833933 21.360427 0.000240 -0.000050 -0.000397 df C 22.995111 32.727407 16.804822 -0.000263 -0.000540 0.000295 df C 22.110241 30.550015 5.245224 0.000070 -0.000046 0.000030 df C 10.573237 30.704870 9.801531 -0.000174 -0.000094 0.000442 df C 23.786560 20.188546 3.532710 0.000156 0.000146 0.000045 df C 28.928357 30.367189 8.146081 -0.000021 0.000141 0.000152 df C 32.093415 26.337723 18.497996 0.000129 -0.000028 -0.000055 df C 20.998479 23.488685 22.903312 0.000118 -0.000168 -0.000144 df C 30.930373 19.654344 21.353875 -0.000042 0.000159 0.000362 df C 28.749097 8.357982 16.764717 -0.000034 0.000066 0.000284 df C 27.450252 10.348288 5.263732 0.000059 0.000221 0.000188 df C 33.309874 20.211630 9.808186 -0.000232 -0.000000 -0.000060 df C 17.551612 14.031220 3.547653 0.000086 0.000050 0.000152 df C 23.927376 4.550412 8.126085 0.000032 -0.000059 0.000045 df C 18.614828 3.732604 18.396102 -0.000091 -0.000044 0.000003 df C 21.683574 14.728756 22.959644 0.000226 -0.000017 0.000202 df H 6.181386 14.332499 4.084119 -0.000607 -0.000189 -0.000300 df H 9.113526 16.064347 4.170931 0.000484 0.000074 -0.000309 df H 6.227205 17.588382 5.042450 -0.000162 0.000248 -0.000084 df H 12.286105 6.468224 11.600050 0.000162 -0.000059 -0.000511 df H 14.574178 4.602033 9.929944 -0.000129 0.000153 -0.000140 df H 11.352627 4.699526 8.851634 0.000239 0.000220 0.000094 df H 3.487724 14.106361 17.106452 0.000065 0.000083 0.000035 df H 5.484986 14.886674 14.465453 0.000104 0.000190 0.000257 df H 3.949368 17.354207 16.215479 0.000048 0.000027 0.000210 df H 14.965123 6.619223 21.283060 -0.000011 -0.000238 -0.000113 df H 11.801437 7.392371 22.239919 0.000101 -0.000025 0.000100 df H 14.180015 9.812154 22.075799 0.000052 0.000058 -0.000146 df H 5.644348 26.780954 20.337160 -0.000024 -0.000248 0.000086 df H 4.082634 27.227802 17.360844 0.000061 0.000109 -0.000165 df H 7.410951 27.838932 17.621455 0.000089 -0.000083 -0.000094 df H 4.295284 19.946324 8.622075 0.000003 0.000128 -0.000094 df H 3.849783 21.843434 5.830660 -0.000033 -0.000062 0.000132 df H 2.321975 22.703401 8.732425 0.000059 -0.000081 -0.000052 df H 14.345522 23.397121 2.041619 0.000001 -0.000206 0.000190 df H 17.224933 21.720734 2.712879 -0.000238 0.000319 0.000189 df H 15.997699 23.922286 4.959815 -0.000047 -0.000157 -0.000291 df H 15.578964 17.840517 23.685952 0.000261 -0.000239 0.000148 df H 13.239688 17.035511 21.385373 0.000053 -0.000161 -0.000150 df H 12.297968 18.488814 24.309507 -0.000227 -0.000070 0.000129 df H 13.358592 27.350715 22.200949 0.000009 0.000012 -0.000129 df H 10.200784 28.246073 21.395550 0.000073 0.000135 0.000172 df H 12.414679 30.608301 22.411075 -0.000158 0.000134 0.000073 df H 22.122099 32.608303 14.931608 -0.000081 -0.000075 0.000029 df H 25.051380 32.510353 16.640916 0.000085 -0.000019 0.000023 df H 22.542303 34.546539 17.692641 0.000113 0.000122 0.000033 df H 21.387257 32.213119 4.240994 0.000007 -0.000060 0.000259 df H 21.431598 28.817231 4.343856 0.000030 0.000403 0.000155 df H 24.181298 30.558074 5.236673 0.000085 -0.000285 -0.000195 df H 8.669978 29.885568 9.874638 -0.000066 0.000107 -0.000123 df H 10.498561 32.617275 9.005736 -0.000023 -0.000188 0.000141 df H 11.398002 30.745793 11.697288 -0.000107 -0.000121 -0.000493 df H 25.094000 20.776606 2.034490 0.000138 0.000162 -0.000171 df H 22.209379 19.109952 2.725344 -0.000311 -0.000035 -0.000130 df H 24.769890 19.018130 4.928939 0.000116 -0.000197 0.000105 df H 29.047012 30.561191 6.084966 -0.000003 -0.000095 0.000074 df H 30.471821 31.426292 9.036967 -0.000046 -0.000146 -0.000069 df H 27.105553 31.063736 8.839445 -0.000028 0.000107 0.000075 df H 33.467842 27.619287 17.623960 -0.000121 -0.000407 0.000231 df H 32.387953 24.412158 17.800412 -0.000069 0.000293 0.000259 df H 32.299435 26.403264 20.559556 0.000174 -0.000211 -0.000451 df H 19.605285 22.212482 23.757921 -0.000203 0.000088 0.000124 df H 20.077778 24.618029 21.433044 0.000008 0.000091 -0.000151 df H 21.818179 24.729452 24.348984 0.000154 0.000257 0.000149 df H 31.434221 21.663696 21.394268 -0.000076 0.000238 -0.000277 df H 32.358062 18.537418 22.363071 0.000118 -0.000313 -0.000101 df H 29.070301 19.388140 22.219503 -0.000044 -0.000027 -0.000036 df H 29.054034 9.142298 14.872641 -0.000126 -0.000041 -0.000305 df H 27.517754 6.692220 16.647059 -0.000013 -0.000207 -0.000045 df H 30.559131 7.843211 17.636652 -0.000038 -0.000002 0.000286 df H 26.562439 8.478069 5.248880 0.000059 0.000069 0.000127 df H 29.257938 10.281869 4.249106 -0.000057 0.000072 -0.000040 df H 26.183205 11.722733 4.377172 -0.000150 -0.000022 -0.000022 df H 33.551925 22.267136 9.949854 0.000066 0.000260 -0.000088 df H 34.990314 19.354099 8.943392 0.000470 -0.000090 -0.000231 df H 32.978489 19.409060 11.688120 -0.000200 -0.000049 0.000158 df H 17.380698 12.599706 2.057264 0.000077 -0.000292 -0.000062 df H 17.355859 15.932534 2.744235 0.000083 0.000060 -0.000031 df H 16.090158 13.743178 4.984650 -0.000030 -0.000151 0.000153 df H 24.121550 4.423567 6.065941 0.000094 -0.000011 0.000183 df H 24.057218 2.654534 8.954289 0.000113 0.000318 -0.000256 df H 25.398312 5.769015 8.922629 -0.000316 -0.000194 0.000032 df H 18.503807 3.582751 20.461915 -0.000005 -0.000007 0.000263 df H 19.098734 1.884936 17.588887 -0.000048 0.000223 0.000129 df H 16.814481 4.390416 17.612388 0.000001 -0.000022 -0.000190 df H 23.155830 14.954771 21.523705 0.000001 -0.000129 0.000055 df H 22.315223 13.407184 24.426182 0.000162 -0.000037 -0.000054 df H 21.251970 16.575018 23.798908 -0.000023 -0.000060 0.000108 df binding energy -20.8431835Ha -567.17212eV -13079.556kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5090195Ha Electrostatic = 3.4236049Ha Exchange-correlation = 7.3375125Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4012038Ha ===================== Total DFT-D energy = -18979.0255936Ha Total Energy Binding E Time Iter Ef -18979.025594Ha -20.8431835Ha 350.5m 14 Df binding energy extrapolated to T=0K -20.8431835 Ha -567.17212 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 375 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.787275 11.114972 9.355946 2 S 7.485863 11.424305 11.391435 3 Au 8.383938 9.954394 4.650345 4 S 7.229716 10.534921 2.585446 5 Au 9.536712 12.834924 7.010935 6 Au 11.551921 14.085876 8.502164 7 Au 7.234439 13.388216 5.521189 8 Au 7.765092 8.177563 6.979107 9 Au 5.667138 9.322611 8.435118 10 Au 8.488137 5.905339 5.506828 11 Au 12.360324 11.929412 7.040559 12 Au 14.446773 10.733169 8.411096 13 Au 11.632964 14.216691 5.662802 14 Au 14.321148 10.732736 5.560662 15 Au 7.152722 11.085669 6.989348 16 S 3.957986 8.346119 9.831584 17 S 16.194472 10.406728 4.069570 18 Au 12.694750 8.980528 7.024681 19 Au 11.546166 10.459476 9.374798 20 S 12.467381 11.402838 11.424648 21 Au 10.800068 11.438010 4.671426 22 S 11.888967 12.200649 2.631786 23 Au 12.726619 6.591986 8.504800 24 S 11.128020 16.279745 4.520154 25 S 11.576314 15.976364 10.001985 26 Au 10.479173 7.007850 7.013640 27 S 14.372649 5.628215 9.979734 28 Au 12.831558 6.485708 5.661656 29 S 14.884585 5.921773 4.533359 30 S 16.378945 9.848682 9.543864 31 Au 8.396882 5.762577 8.349330 32 S 6.660133 4.521253 9.470254 33 S 7.254862 4.448447 4.029611 34 S 6.582779 15.189962 4.048346 35 Au 9.597788 8.397521 9.362913 36 S 9.922881 7.134471 11.421156 37 Au 10.880538 8.600347 4.652822 38 S 10.970296 7.291543 2.597217 39 Au 7.114546 13.490124 8.368430 40 Au 5.549178 9.303045 5.586872 41 S 4.022247 7.831722 4.438627 42 S 6.921448 15.582687 9.556667 43 Au 5.296460 6.431159 9.578420 44 Au 5.621004 6.115693 4.306585 45 Au 9.253444 15.807826 9.702873 46 Au 8.842873 15.765039 4.344339 47 Au 15.407064 7.716163 9.676778 48 Au 15.548051 8.164247 4.355395 49 Au 10.948380 5.240981 3.751708 50 S 10.987767 3.069031 4.669953 51 Au 11.053746 3.340248 6.998843 52 Au 10.591017 5.205284 10.256243 53 S 11.217167 3.132976 9.326511 54 Au 13.683015 13.179460 3.793723 55 S 15.542065 14.293386 4.720860 56 Au 15.230128 14.265468 7.043145 57 Au 13.821302 12.944689 10.271417 58 S 15.298268 14.542025 9.369406 59 Au 5.455133 11.587507 3.716819 60 S 3.552106 12.650427 4.612653 61 Au 3.694535 12.400037 6.937058 62 Au 5.489899 11.820341 10.202816 63 S 3.391462 12.335545 9.258849 64 Au 10.003681 9.993210 7.010251 65 C 3.846940 8.359546 2.684713 66 C 6.815624 3.059436 5.155156 67 C 2.558078 8.192931 8.645073 68 C 7.133108 4.266493 11.230512 69 C 3.095790 14.101064 9.672117 70 C 2.130014 11.570995 4.178807 71 C 8.199105 11.916468 1.866207 72 C 7.285315 9.738387 12.090429 73 C 6.448926 15.258260 11.303451 74 C 12.168489 17.318598 8.892729 75 C 11.700236 16.166372 2.775653 76 C 5.595116 16.248318 5.186747 77 C 12.587305 10.683319 1.869429 78 C 15.308227 16.069625 4.310720 79 C 16.983104 13.937323 9.788718 80 C 11.111917 12.429677 12.119911 81 C 16.367648 10.400631 11.299984 82 C 15.213367 4.422853 8.871506 83 C 14.526048 5.476078 2.785447 84 C 17.626826 10.695534 5.190269 85 C 9.287913 7.425002 1.877337 86 C 12.661822 2.407974 4.300139 87 C 9.850543 1.975209 9.734798 88 C 11.474453 7.794122 12.149720 89 H 3.271049 7.584432 2.161223 90 H 4.822671 8.500886 2.207162 91 H 3.295295 9.307371 2.668350 92 H 6.501527 3.422837 6.138482 93 H 7.712323 2.435291 5.254700 94 H 6.007551 2.486882 4.684083 95 H 1.845624 7.464765 9.052344 96 H 2.902530 7.877688 7.654788 97 H 2.089916 9.183451 8.580862 98 H 7.919202 3.502742 11.262510 99 H 6.245051 3.911874 11.768858 100 H 7.503741 5.192368 11.682010 101 H 2.986860 14.171870 10.761962 102 H 2.160437 14.408332 9.186963 103 H 3.921707 14.731729 9.324873 104 H 2.272966 10.555140 4.562606 105 H 2.037217 11.559048 3.085452 106 H 1.228736 12.014122 4.621000 107 H 7.591323 12.381223 1.080378 108 H 9.115042 11.494117 1.435594 109 H 8.465618 12.659128 2.624621 110 H 8.244033 9.440795 12.534066 111 H 7.006141 9.014804 11.316652 112 H 6.507804 9.783859 12.864037 113 H 7.069062 14.473375 11.748236 114 H 5.398023 14.947178 11.322037 115 H 6.569565 16.197215 11.859430 116 H 11.706511 17.255571 7.901467 117 H 13.256619 17.203738 8.805994 118 H 11.928873 18.281241 9.362543 119 H 11.317649 17.046448 2.244238 120 H 11.341113 15.249422 2.298670 121 H 12.796192 16.170637 2.771128 122 H 4.587955 15.814762 5.225433 123 H 5.555599 17.260319 4.765630 124 H 6.031563 16.269973 6.189938 125 H 13.279173 10.994506 1.076606 126 H 11.752697 10.112551 1.442190 127 H 13.107661 10.063961 2.608282 128 H 15.371017 16.172286 3.220026 129 H 16.124993 16.630077 4.782157 130 H 14.343641 16.438221 4.677633 131 H 17.710419 14.615497 9.326198 132 H 17.138967 12.918358 9.419573 133 H 17.092125 13.972006 10.879648 134 H 10.374670 11.754339 12.572150 135 H 10.624703 13.027300 11.341878 136 H 11.545683 13.086262 12.884928 137 H 16.634273 11.463934 11.321359 138 H 17.123149 9.809579 11.834027 139 H 15.383341 10.259762 11.758054 140 H 15.374733 4.837895 7.870263 141 H 14.561769 3.541371 8.809244 142 H 16.171196 4.150448 9.332914 143 H 14.056237 4.486401 2.777588 144 H 15.482634 5.440931 2.248530 145 H 13.855555 6.203403 2.316300 146 H 17.754914 11.783261 5.265236 147 H 18.516077 10.241748 4.732639 148 H 17.451465 10.270832 6.185087 149 H 9.197469 6.667477 1.088657 150 H 9.184325 8.431134 1.452187 151 H 8.514545 7.272576 2.637763 152 H 12.764575 2.340851 3.209958 153 H 12.730531 1.404719 4.738406 154 H 13.440208 3.052831 4.721652 155 H 9.791793 1.895910 10.827979 156 H 10.106615 0.997465 9.307638 157 H 8.897840 2.323308 9.320074 158 H 12.253538 7.913724 11.389854 159 H 11.808707 7.094776 12.925779 160 H 11.246058 8.771122 12.593840 ---------------------------------------------------------------------- Energy is -20.843183517 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.746 4.544 Dihedral: 7 39 9 40 -5.060 -5.496 Dihedral: 40 9 31 10 5.328 5.258 Dihedral: 10 31 23 28 -4.975 -5.341 Dihedral: 28 23 12 14 5.099 4.829 Dihedral: 14 12 6 13 -4.875 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 375 -18979.0255936 -0.0000246 0.000607 0.012485 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624457Ha -20.4420474Ha 1.47E-02 350.6m 1 Ef -18978.617465Ha -20.4350547Ha 1.15E-02 350.6m 2 Ef -18978.625274Ha -20.4428636Ha 2.53E-03 350.7m 3 Ef -18978.624561Ha -20.4421514Ha 1.22E-03 350.7m 4 Ef -18978.624455Ha -20.4420450Ha 8.40E-04 350.8m 5 Ef -18978.624418Ha -20.4420076Ha 5.84E-04 350.8m 6 Ef -18978.624415Ha -20.4420052Ha 9.17E-05 350.9m 7 Ef -18978.624437Ha -20.4420265Ha 3.87E-05 350.9m 8 Ef -18978.624441Ha -20.4420307Ha 1.83E-05 351.0m 9 Ef -18978.624442Ha -20.4420321Ha 1.06E-05 351.0m 10 Ef -18978.624444Ha -20.4420337Ha 4.38E-06 351.1m 11 Ef -18978.624445Ha -20.4420345Ha 2.04E-06 351.1m 12 Ef -18978.624445Ha -20.4420350Ha 8.91E-07 351.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17005Ha -4.627eV Energy of Lowest Unoccupied Molecular Orbital: -0.11753Ha -3.198eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.605158 21.002977 17.679727 0.000259 -0.000084 -0.000008 df S 14.146427 21.590312 21.528104 -0.000095 0.000232 0.000131 df Au 15.842289 18.810601 8.786224 -0.000120 0.000119 0.000155 df S 13.659550 19.908897 4.883965 0.000213 0.000143 -0.000090 df Au 18.022028 24.251242 13.250369 0.000039 -0.000136 -0.000142 df Au 21.830299 26.618195 16.067514 -0.001096 -0.000028 -0.000266 df Au 13.672487 25.302701 10.436434 0.001114 0.000173 0.000080 df Au 14.672462 15.452180 13.186675 -0.000104 -0.000052 -0.000190 df Au 10.708442 17.616820 15.938856 0.001097 -0.000573 -0.000269 df Au 16.040987 11.159937 10.405624 -0.000481 0.000616 0.000050 df Au 23.357961 22.543859 13.304111 0.000219 0.000348 0.000267 df Au 27.299078 20.283481 15.896053 -0.000007 0.000802 0.000077 df Au 21.979750 26.866200 10.701736 0.000883 -0.000049 0.000281 df Au 27.063337 20.281986 10.507280 0.000084 -0.000808 -0.000108 df Au 13.517892 20.948728 13.208404 0.000008 -0.000134 0.000345 df S 7.479528 15.768965 18.578730 -0.000113 0.000081 -0.000114 df S 30.604172 19.662465 7.693283 -0.000091 0.000447 -0.000178 df Au 23.990066 16.970211 13.274207 -0.000055 0.000186 -0.000166 df Au 21.818592 19.765638 17.716545 0.000005 -0.000094 -0.000023 df S 23.558521 21.547967 21.590778 -0.000099 0.000040 0.000012 df Au 20.406428 21.616040 8.826248 0.000198 0.000044 -0.000003 df S 22.464962 23.056497 4.973428 0.000090 -0.000062 0.000039 df Au 24.049280 12.456743 16.071688 0.000860 0.000406 0.000292 df S 21.029661 30.765288 8.540113 -0.000229 0.000020 0.000046 df S 21.872809 30.193876 18.897857 0.000270 0.000022 -0.000337 df Au 19.800839 13.242667 13.252203 -0.000243 -0.000072 -0.000077 df S 27.162779 10.637846 18.854385 -0.000223 -0.000081 -0.000107 df Au 24.246891 12.255993 10.697871 -0.000461 -0.000648 0.000256 df S 28.127129 11.187149 8.570269 -0.000286 0.000143 -0.000058 df S 30.954293 18.615535 18.035413 -0.000115 0.000045 -0.000005 df Au 15.868138 10.889840 15.778329 0.000485 -0.000942 -0.000038 df S 12.587491 8.541844 17.895735 0.000189 0.000112 -0.000604 df S 13.709340 8.403713 7.617753 0.000182 -0.000097 0.000147 df S 12.439999 28.707450 7.653766 0.000083 0.000079 0.000025 df Au 18.139561 15.868536 17.692340 0.000105 0.000254 -0.000147 df S 18.753616 13.482528 21.582173 -0.000536 -0.000166 0.000121 df Au 20.559745 16.254335 8.790592 0.000074 -0.000234 0.000018 df S 20.729776 13.777999 4.907539 -0.000020 -0.000169 -0.000258 df Au 13.444351 25.492590 15.815373 -0.001276 0.000027 -0.000266 df Au 10.484624 17.581918 10.558275 -0.000881 0.000468 0.000080 df S 7.601580 14.800678 8.385433 -0.000080 -0.000047 0.000245 df S 13.076872 29.447886 18.059945 0.000117 0.000291 0.000290 df Au 10.009835 12.150390 18.100560 0.000382 0.000052 0.000006 df Au 10.622009 11.557864 8.137618 -0.000079 -0.000111 0.000074 df Au 17.482478 29.875920 18.332689 -0.000149 -0.000068 0.000217 df Au 16.710570 29.791898 8.207609 -0.000330 0.000073 -0.000206 df Au 29.118320 14.584386 18.283034 0.000158 0.000350 -0.000043 df Au 29.382260 15.423645 8.231384 -0.000325 -0.000259 -0.000146 df Au 20.686447 9.902708 7.089055 0.000000 0.000100 -0.000264 df S 20.760860 5.797995 8.823633 0.000180 -0.000140 -0.000123 df Au 20.888717 6.312107 13.225019 0.000027 0.000087 0.000040 df Au 20.016740 9.835162 19.383535 -0.000169 0.000086 0.000144 df S 21.200039 5.920464 17.623923 -0.000108 0.000083 -0.000031 df Au 25.855213 24.904377 7.169876 0.000156 -0.000044 -0.000080 df S 29.369893 27.005912 8.920894 -0.000062 -0.000015 -0.000002 df Au 28.780097 26.958327 13.311381 -0.000143 0.000132 0.000090 df Au 26.116526 24.462850 19.411326 0.000018 0.000030 -0.000139 df S 28.907144 27.482691 17.706041 -0.000020 -0.000077 0.000016 df Au 10.308821 21.899614 7.024188 -0.000129 0.000039 -0.000140 df S 6.712576 23.910716 8.716789 -0.000105 0.000096 0.000116 df Au 6.982002 23.435152 13.109789 -0.000005 0.000050 0.000202 df Au 10.374378 22.335709 19.282226 -0.000136 0.000075 -0.000059 df S 6.408277 23.308532 17.497232 -0.000072 0.000189 -0.000100 df Au 18.903412 18.882850 13.246811 0.000034 0.000068 0.000150 df C 7.270603 15.800537 5.070649 -0.000024 -0.000207 0.000329 df C 12.876900 5.781092 9.745178 0.000057 -0.000274 0.000350 df C 4.835973 15.476863 16.334709 -0.000252 0.000058 -0.000300 df C 13.479556 8.059914 21.224125 0.000148 0.000006 0.000241 df C 5.847456 26.643385 18.281465 0.000095 0.000103 -0.000096 df C 4.025495 21.870353 7.895353 0.000025 0.000001 0.000040 df C 15.492836 22.519129 3.525274 -0.000006 -0.000326 0.000160 df C 13.768074 18.402251 22.848042 0.000073 -0.000221 0.000189 df C 12.185889 28.833257 21.361010 0.000310 0.000051 -0.000329 df C 22.991517 32.728588 16.798442 -0.000191 -0.000569 0.000305 df C 22.112964 30.548759 5.243472 0.000225 0.000001 0.000047 df C 10.577163 30.709032 9.806323 -0.000221 0.000064 0.000324 df C 23.784983 20.190259 3.531618 0.000152 0.000182 -0.000043 df C 28.933649 30.362608 8.142719 -0.000037 0.000128 0.000078 df C 32.091237 26.342512 18.501630 0.000001 -0.000075 -0.000017 df C 20.997389 23.487437 22.904998 0.000108 -0.000160 -0.000147 df C 30.931875 19.658078 21.352301 -0.000014 0.000136 0.000139 df C 28.752296 8.361156 16.758392 0.000090 -0.000015 0.000161 df C 27.452319 10.345566 5.267924 0.000163 0.000194 0.000604 df C 33.309442 20.204192 9.816029 0.000113 -0.000020 0.000102 df C 17.549475 14.032991 3.548473 -0.000010 0.000074 0.000111 df C 23.923763 4.549002 8.124050 -0.000060 -0.000022 0.000024 df C 18.617423 3.732471 18.397486 -0.000279 -0.000117 0.000013 df C 21.686302 14.730716 22.958718 0.000474 0.000077 0.000311 df H 6.184703 14.335534 4.078532 -0.000604 -0.000269 -0.000401 df H 9.114937 16.069477 4.170181 0.000432 0.000036 -0.000271 df H 6.227299 17.590986 5.042376 -0.000116 0.000224 -0.000021 df H 12.279073 6.468978 11.601589 0.000189 -0.000065 -0.000509 df H 14.571296 4.602445 9.938575 -0.000185 0.000145 -0.000146 df H 11.353181 4.696665 8.852537 0.000307 0.000203 0.000083 df H 3.486714 14.103316 17.103583 0.000000 0.000142 -0.000044 df H 5.488517 14.878204 14.464578 0.000109 0.000193 0.000175 df H 3.951385 17.348447 16.208154 -0.000006 -0.000019 0.000177 df H 14.962009 6.613764 21.285424 -0.000059 -0.000204 -0.000110 df H 11.799614 7.392939 22.240793 0.000088 -0.000044 0.000133 df H 14.182853 9.808603 22.077619 0.000090 0.000123 -0.000066 df H 5.642318 26.775934 20.340944 -0.000015 -0.000230 0.000022 df H 4.078806 27.222394 17.365894 0.000085 0.000063 -0.000159 df H 7.406024 27.837906 17.625521 0.000028 -0.000076 -0.000068 df H 4.295950 19.950510 8.620800 0.000011 0.000056 -0.000025 df H 3.850278 21.848740 5.828980 -0.000057 -0.000046 0.000052 df H 2.321743 22.707103 8.731352 -0.000039 -0.000044 0.000005 df H 14.344832 23.400375 2.041222 -0.000024 -0.000115 0.000122 df H 17.223570 21.720735 2.710133 -0.000071 0.000285 0.000123 df H 15.998475 23.921560 4.959242 -0.000011 -0.000076 -0.000235 df H 15.578996 17.839538 23.687420 0.000198 -0.000263 0.000138 df H 13.242025 17.036829 21.383765 0.000095 -0.000084 -0.000150 df H 12.297759 18.488996 24.308302 -0.000146 0.000016 0.000049 df H 13.357749 27.348490 22.198794 0.000007 -0.000018 -0.000180 df H 10.199761 28.245491 21.396141 0.000022 0.000109 0.000151 df H 12.414564 30.606631 22.412778 -0.000177 0.000097 0.000031 df H 22.117096 32.607172 14.925876 -0.000120 -0.000072 -0.000002 df H 25.047822 32.512421 16.633299 0.000106 0.000021 -0.000000 df H 22.538602 34.548924 17.684200 0.000107 0.000190 0.000031 df H 21.393618 32.212367 4.237235 0.000050 -0.000066 0.000179 df H 21.432241 28.816686 4.341359 -0.000051 0.000308 0.000049 df H 24.183742 30.554838 5.236818 -0.000011 -0.000224 -0.000187 df H 8.674441 29.889164 9.881509 0.000035 0.000062 -0.000115 df H 10.502059 32.621909 9.012245 -0.000027 -0.000219 0.000204 df H 11.403863 30.747740 11.701190 -0.000111 -0.000180 -0.000520 df H 25.096457 20.778642 2.037567 0.000053 0.000108 -0.000099 df H 22.210028 19.113397 2.719033 -0.000110 -0.000007 -0.000035 df H 24.762807 19.016739 4.928519 -0.000028 -0.000171 0.000005 df H 29.053152 30.554134 6.081387 -0.000026 -0.000126 0.000052 df H 30.478319 31.420250 9.033994 0.000022 -0.000095 0.000013 df H 27.111537 31.062515 8.834774 -0.000045 0.000108 0.000098 df H 33.464910 27.626671 17.628801 -0.000014 -0.000257 0.000124 df H 32.389264 24.417017 17.803570 -0.000025 0.000105 0.000159 df H 32.294149 26.409064 20.563934 0.000150 -0.000159 -0.000278 df H 19.604903 22.210791 23.759955 -0.000159 0.000070 0.000143 df H 20.077363 24.616896 21.434700 0.000103 0.000066 -0.000129 df H 21.817144 24.728154 24.350352 0.000128 0.000213 0.000081 df H 31.435721 21.667340 21.393271 -0.000131 0.000219 -0.000275 df H 32.358473 18.540470 22.362148 0.000086 -0.000338 -0.000142 df H 29.071654 19.393004 22.217738 -0.000000 0.000014 -0.000050 df H 29.055809 9.147616 14.867485 -0.000184 -0.000066 -0.000156 df H 27.521940 6.695070 16.639581 0.000079 -0.000158 -0.000047 df H 30.562365 7.845752 17.629259 -0.000121 -0.000041 0.000232 df H 26.567528 8.473672 5.250755 -0.000002 0.000014 0.000110 df H 29.259469 10.284572 4.251132 0.000025 0.000142 -0.000179 df H 26.182513 11.718371 4.381918 -0.000187 0.000066 -0.000082 df H 33.549007 22.258879 9.962339 0.000025 -0.000002 -0.000131 df H 34.991325 19.351250 8.951308 0.000321 0.000080 -0.000117 df H 32.975545 19.397108 11.693045 -0.000217 0.000017 0.000012 df H 17.378560 12.604000 2.055974 0.000087 -0.000246 0.000020 df H 17.354494 15.935636 2.748472 0.000101 0.000035 -0.000005 df H 16.087323 13.742435 4.984357 -0.000094 -0.000171 0.000113 df H 24.119156 4.422779 6.064144 0.000157 0.000011 0.000254 df H 24.052891 2.652862 8.951755 0.000079 0.000318 -0.000252 df H 25.395376 5.766905 8.920343 -0.000304 -0.000197 -0.000029 df H 18.508447 3.583445 20.463234 -0.000027 0.000043 0.000183 df H 19.101817 1.885123 17.589759 0.000043 0.000216 0.000118 df H 16.816398 4.391190 17.616703 0.000044 0.000007 -0.000074 df H 23.157374 14.958679 21.522139 -0.000058 -0.000086 0.000065 df H 22.317966 13.409434 24.425108 0.000086 0.000019 -0.000080 df H 21.252563 16.575923 23.798091 -0.000013 -0.000195 0.000043 df binding energy -20.8432074Ha -567.17277eV -13079.571kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5095179Ha Electrostatic = 3.4246845Ha Exchange-correlation = 7.3368761Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011724Ha ===================== Total DFT-D energy = -18979.0256175Ha Total Energy Binding E Time Iter Ef -18979.025617Ha -20.8432074Ha 351.4m 14 Df binding energy extrapolated to T=0K -20.8432074 Ha -567.17277 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 376 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.787071 11.114297 9.355709 2 S 7.485967 11.425101 11.392182 3 Au 8.383378 9.954141 4.649469 4 S 7.228323 10.535334 2.584483 5 Au 9.536846 12.833205 7.011793 6 Au 11.552097 14.085742 8.502562 7 Au 7.235168 13.389613 5.522723 8 Au 7.764333 8.176942 6.978088 9 Au 5.666663 9.322420 8.434479 10 Au 8.488525 5.905584 5.506419 11 Au 12.360501 11.929697 7.040232 12 Au 14.446050 10.733556 8.411829 13 Au 11.631183 14.216981 5.663115 14 Au 14.321301 10.732765 5.560213 15 Au 7.153360 11.085589 6.989587 16 S 3.957996 8.344577 9.831440 17 S 16.195030 10.404928 4.071110 18 Au 12.694996 8.980249 7.024408 19 Au 11.545902 10.459525 9.375192 20 S 12.466632 11.402693 11.425348 21 Au 10.798617 11.438716 4.670649 22 S 11.887946 12.200973 2.631825 23 Au 12.726331 6.591824 8.504771 24 S 11.128417 16.280289 4.519233 25 S 11.574592 15.977911 10.000315 26 Au 10.478153 7.007717 7.012764 27 S 14.373924 5.629306 9.977311 28 Au 12.830902 6.485592 5.661070 29 S 14.884236 5.919984 4.535191 30 S 16.380306 9.850917 9.543929 31 Au 8.397057 5.762655 8.349532 32 S 6.661013 4.520149 9.470015 33 S 7.254671 4.447053 4.031141 34 S 6.582964 15.191328 4.050199 35 Au 9.599042 8.397267 9.362383 36 S 9.923986 7.134646 11.420794 37 Au 10.879749 8.601424 4.651781 38 S 10.969725 7.291003 2.596958 39 Au 7.114444 13.490098 8.369135 40 Au 5.548224 9.303950 5.587199 41 S 4.022583 7.832181 4.437380 42 S 6.919983 15.583150 9.556911 43 Au 5.296977 6.429709 9.578404 44 Au 5.620925 6.116158 4.306242 45 Au 9.251329 15.809656 9.701241 46 Au 8.842853 15.765193 4.343280 47 Au 15.408752 7.717725 9.674965 48 Au 15.548422 8.161841 4.355861 49 Au 10.946796 5.240288 3.751366 50 S 10.986174 3.068167 4.669266 51 Au 11.053833 3.340223 6.998378 52 Au 10.592403 5.204544 10.257325 53 S 11.218577 3.132975 9.326178 54 Au 13.681989 13.178829 3.794135 55 S 15.541878 14.290913 4.720734 56 Au 15.229771 14.265732 7.044080 57 Au 13.820270 12.945183 10.272032 58 S 15.297002 14.543214 9.369634 59 Au 5.455193 11.588777 3.717040 60 S 3.552142 12.653006 4.612726 61 Au 3.694717 12.401348 6.937401 62 Au 5.489885 11.819548 10.203715 63 S 3.391114 12.334344 9.259137 64 Au 10.003255 9.992374 7.009911 65 C 3.847437 8.361284 2.683272 66 C 6.814162 3.059222 5.156926 67 C 2.559087 8.190003 8.643956 68 C 7.133074 4.265123 11.231323 69 C 3.094340 14.099072 9.674135 70 C 2.130200 11.573292 4.178041 71 C 8.198456 11.916610 1.865495 72 C 7.285751 9.738052 12.090663 73 C 6.448495 15.257902 11.303760 74 C 12.166587 17.319223 8.889353 75 C 11.701677 16.165707 2.774726 76 C 5.597194 16.250520 5.189283 77 C 12.586471 10.684225 1.868852 78 C 15.311028 16.067200 4.308941 79 C 16.981952 13.939857 9.790641 80 C 11.111340 12.429016 12.120803 81 C 16.368444 10.402607 11.299151 82 C 15.215060 4.424533 8.868159 83 C 14.527142 5.474638 2.787665 84 C 17.626597 10.691598 5.194419 85 C 9.286782 7.425939 1.877771 86 C 12.659910 2.407228 4.299062 87 C 9.851916 1.975138 9.735531 88 C 11.475897 7.795159 12.149230 89 H 3.272804 7.586038 2.158266 90 H 4.823417 8.503601 2.206765 91 H 3.295345 9.308749 2.668310 92 H 6.497806 3.423236 6.139297 93 H 7.710798 2.435509 5.259267 94 H 6.007845 2.485368 4.684561 95 H 1.845090 7.463153 9.050826 96 H 2.904398 7.873207 7.654325 97 H 2.090983 9.180403 8.576986 98 H 7.917554 3.499853 11.263761 99 H 6.244087 3.912175 11.769321 100 H 7.505243 5.190489 11.682973 101 H 2.985786 14.169214 10.763964 102 H 2.158411 14.405471 9.189635 103 H 3.919099 14.731185 9.327024 104 H 2.273319 10.557355 4.561931 105 H 2.037480 11.561855 3.084563 106 H 1.228614 12.016081 4.620432 107 H 7.590958 12.382945 1.080168 108 H 9.114321 11.494118 1.434141 109 H 8.466029 12.658744 2.624318 110 H 8.244050 9.440277 12.534843 111 H 7.007378 9.015502 11.315801 112 H 6.507694 9.783955 12.863399 113 H 7.068617 14.472198 11.747096 114 H 5.397481 14.946870 11.322350 115 H 6.569504 16.196331 11.860331 116 H 11.703863 17.254973 7.898433 117 H 13.254736 17.204832 8.801963 118 H 11.926914 18.282503 9.358076 119 H 11.321015 17.046051 2.242248 120 H 11.341453 15.249133 2.297348 121 H 12.797485 16.168924 2.771205 122 H 4.590317 15.816664 5.229069 123 H 5.557450 17.262771 4.769075 124 H 6.034665 16.271003 6.192003 125 H 13.280473 10.995584 1.078234 126 H 11.753041 10.114374 1.438850 127 H 13.103913 10.063225 2.608060 128 H 15.374266 16.168551 3.218132 129 H 16.128432 16.626880 4.780584 130 H 14.346807 16.437575 4.675161 131 H 17.708868 14.619405 9.328760 132 H 17.139660 12.920929 9.421243 133 H 17.089328 13.975075 10.881965 134 H 10.374468 11.753444 12.573227 135 H 10.624483 13.026700 11.342755 136 H 11.545135 13.085576 12.885651 137 H 16.635067 11.465862 11.320831 138 H 17.123367 9.811194 11.833539 139 H 15.384057 10.262336 11.757121 140 H 15.375672 4.840710 7.867534 141 H 14.563983 3.542879 8.805287 142 H 16.172907 4.151793 9.329002 143 H 14.058930 4.484074 2.778580 144 H 15.483444 5.442361 2.249602 145 H 13.855189 6.201095 2.318811 146 H 17.753370 11.778892 5.271843 147 H 18.516612 10.240240 4.736828 148 H 17.449907 10.264508 6.187693 149 H 9.196338 6.669750 1.087974 150 H 9.183603 8.432776 1.454429 151 H 8.513045 7.272184 2.637608 152 H 12.763308 2.340434 3.209007 153 H 12.728242 1.403834 4.737065 154 H 13.438654 3.051715 4.720442 155 H 9.794249 1.896277 10.828677 156 H 10.108246 0.997564 9.308100 157 H 8.898854 2.323718 9.322358 158 H 12.254355 7.915792 11.389026 159 H 11.810159 7.095967 12.925211 160 H 11.246372 8.771601 12.593407 ---------------------------------------------------------------------- Energy is -20.843207422 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.735 4.544 Dihedral: 7 39 9 40 -5.084 -5.496 Dihedral: 40 9 31 10 5.328 5.258 Dihedral: 10 31 23 28 -4.975 -5.341 Dihedral: 28 23 12 14 5.071 4.829 Dihedral: 14 12 6 13 -4.842 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 376 -18979.0256175 -0.0000239 0.000604 0.010776 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624509Ha -20.4420993Ha 1.47E-02 351.5m 1 Ef -18978.617522Ha -20.4351124Ha 1.15E-02 351.5m 2 Ef -18978.625329Ha -20.4429185Ha 2.53E-03 351.6m 3 Ef -18978.624618Ha -20.4422075Ha 1.22E-03 351.6m 4 Ef -18978.624511Ha -20.4421013Ha 8.39E-04 351.7m 5 Ef -18978.624474Ha -20.4420642Ha 5.84E-04 351.7m 6 Ef -18978.624472Ha -20.4420620Ha 9.17E-05 351.8m 7 Ef -18978.624493Ha -20.4420833Ha 3.87E-05 351.8m 8 Ef -18978.624498Ha -20.4420875Ha 1.83E-05 351.9m 9 Ef -18978.624499Ha -20.4420889Ha 1.06E-05 351.9m 10 Ef -18978.624501Ha -20.4420905Ha 4.66E-06 352.0m 11 Ef -18978.624501Ha -20.4420913Ha 2.17E-06 352.0m 12 Ef -18978.624502Ha -20.4420918Ha 9.22E-07 352.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17009Ha -4.628eV Energy of Lowest Unoccupied Molecular Orbital: -0.11756Ha -3.199eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.604458 21.001633 17.679614 0.000263 -0.000095 -0.000098 df S 14.146508 21.591831 21.529343 -0.000205 0.000399 0.000123 df Au 15.841782 18.810466 8.784697 0.000016 0.000094 0.000158 df S 13.656450 19.909585 4.882803 0.000038 0.000041 -0.000049 df Au 18.022379 24.248579 13.251835 0.000008 -0.000239 -0.000150 df Au 21.830821 26.617889 16.068843 -0.001059 -0.000019 -0.000209 df Au 13.673753 25.304399 10.438754 0.001133 0.000197 0.000100 df Au 14.671402 15.450508 13.184823 -0.000060 -0.000126 -0.000238 df Au 10.707929 17.616378 15.938038 0.001070 -0.000574 -0.000295 df Au 16.042398 11.160562 10.404169 -0.000346 0.000747 0.000103 df Au 23.358190 22.543783 13.303770 0.000271 0.000338 0.000265 df Au 27.298578 20.283704 15.896775 -0.000075 0.000812 0.000117 df Au 21.977050 26.866857 10.702106 0.000843 -0.000021 0.000258 df Au 27.062807 20.282014 10.505942 0.000112 -0.000779 -0.000203 df Au 13.519247 20.948591 13.208757 0.000099 -0.000087 0.000379 df S 7.480452 15.766089 18.578792 -0.000118 0.000084 -0.000077 df S 30.604700 19.657804 7.695684 -0.000222 0.000459 -0.000192 df Au 23.990718 16.969712 13.273616 -0.000002 0.000145 -0.000162 df Au 21.817870 19.765350 17.717234 -0.000026 -0.000117 0.000052 df S 23.557229 21.547616 21.591530 -0.000211 0.000061 0.000057 df Au 20.404172 21.616787 8.825535 0.000176 0.000027 -0.000099 df S 22.462918 23.057111 4.974008 0.000137 -0.000109 0.000115 df Au 24.048655 12.456980 16.071162 0.000910 0.000394 0.000358 df S 21.030772 30.765888 8.538298 -0.000146 0.000035 0.000150 df S 21.868922 30.196726 18.895733 0.000205 -0.000123 -0.000183 df Au 19.799126 13.242849 13.251068 -0.000472 -0.000104 -0.000089 df S 27.165669 10.640498 18.850551 -0.000306 -0.000004 -0.000083 df Au 24.245197 12.255708 10.696281 -0.000432 -0.000665 0.000189 df S 28.127166 11.183224 8.574061 -0.000303 0.000164 -0.000099 df S 30.957693 18.619377 18.034929 0.000025 0.000142 0.000288 df Au 15.868485 10.889520 15.778350 0.000504 -0.000898 -0.000091 df S 12.588465 8.539564 17.895607 0.000121 0.000130 -0.000636 df S 13.708267 8.402104 7.619676 0.000223 -0.000292 0.000226 df S 12.440568 28.709460 7.656946 0.000066 0.000147 0.000179 df Au 18.141419 15.867180 17.691988 0.000162 0.000222 -0.000139 df S 18.756326 13.482629 21.581887 -0.000478 -0.000098 0.000112 df Au 20.557474 16.256237 8.789237 -0.000025 -0.000109 -0.000018 df S 20.728693 13.777267 4.907594 0.000120 -0.000170 -0.000262 df Au 13.444432 25.492112 15.816906 -0.001265 0.000033 -0.000258 df Au 10.483503 17.583766 10.558614 -0.000894 0.000475 0.000110 df S 7.602075 14.802008 8.383310 -0.000011 -0.000119 0.000288 df S 13.074113 29.448104 18.059510 0.000244 0.000293 0.000258 df Au 10.010608 12.147694 18.100207 0.000354 0.000029 -0.000029 df Au 10.621446 11.559186 8.136732 -0.000206 0.000009 0.000097 df Au 17.478533 29.879223 18.329476 -0.000277 -0.000028 0.000162 df Au 16.711224 29.791657 8.206161 -0.000473 0.000003 -0.000249 df Au 29.121629 14.586924 18.279518 0.000150 0.000271 -0.000091 df Au 29.383363 15.418975 8.232627 -0.000291 -0.000307 -0.000202 df Au 20.683317 9.901579 7.088975 -0.000052 0.000035 -0.000216 df S 20.757917 5.796868 8.822673 0.000168 -0.000147 -0.000155 df Au 20.888735 6.312255 13.224226 0.000043 0.000105 0.000014 df Au 20.019756 9.833778 19.385354 -0.000137 0.000006 0.000193 df S 21.203081 5.920316 17.623389 -0.000036 0.000090 -0.000023 df Au 25.853364 24.902844 7.171340 0.000142 -0.000044 -0.000070 df S 29.370098 27.001249 8.921097 -0.000086 -0.000053 -0.000172 df Au 28.779362 26.958760 13.313147 -0.000154 0.000166 0.000303 df Au 26.114376 24.463568 19.412189 -0.000028 -0.000003 -0.000101 df S 28.904626 27.485074 17.706697 0.000048 -0.000007 -0.000079 df Au 10.309272 21.901906 7.025407 -0.000028 -0.000043 -0.000157 df S 6.712826 23.915509 8.716562 -0.000135 0.000174 0.000089 df Au 6.982639 23.437538 13.109920 0.000033 0.000080 0.000208 df Au 10.374542 22.333889 19.283913 -0.000033 0.000008 0.000037 df S 6.407947 23.305700 17.497590 -0.000162 0.000183 -0.000103 df Au 18.902409 18.881260 13.246620 -0.000037 0.000066 0.000148 df C 7.270457 15.804384 5.068441 -0.000098 -0.000009 -0.000012 df C 12.874172 5.781438 9.747078 0.000064 -0.000061 0.000093 df C 4.838460 15.471747 16.334095 -0.000091 -0.000010 -0.000040 df C 13.479029 8.056912 21.224639 0.000136 -0.000106 0.000197 df C 5.844287 26.639135 18.285139 0.000113 0.000057 -0.000020 df C 4.025868 21.874837 7.893408 0.000060 -0.000023 -0.000053 df C 15.491846 22.519561 3.524050 -0.000151 -0.000285 0.000166 df C 13.768934 18.402430 22.848465 0.000052 -0.000466 0.000266 df C 12.184093 28.832966 21.361289 0.000278 0.000178 -0.000155 df C 22.988393 32.730317 16.792981 -0.000069 -0.000343 0.000173 df C 22.115582 30.548542 5.241745 0.000320 0.000061 0.000131 df C 10.581213 30.712614 9.809590 -0.000151 0.000159 0.000096 df C 23.782878 20.191903 3.530967 0.000090 0.000144 -0.000104 df C 28.939227 30.357866 8.139548 -0.000043 0.000077 -0.000018 df C 32.089063 26.347560 18.505164 -0.000136 -0.000103 0.000013 df C 20.996355 23.485924 22.906777 0.000056 -0.000028 -0.000099 df C 30.933975 19.661764 21.350029 0.000061 0.000074 -0.000124 df C 28.755179 8.364253 16.753028 0.000130 -0.000120 -0.000025 df C 27.454627 10.341901 5.271773 0.000200 0.000095 0.000786 df C 33.308411 20.197123 9.822209 0.000440 -0.000065 0.000212 df C 17.547800 14.035162 3.548818 -0.000143 0.000012 0.000045 df C 23.920218 4.547189 8.121813 -0.000148 0.000026 -0.000016 df C 18.620957 3.731847 18.398862 -0.000372 -0.000103 0.000084 df C 21.687864 14.733031 22.958239 0.000476 0.000107 0.000294 df H 6.187220 14.338854 4.075024 -0.000473 -0.000215 -0.000358 df H 9.114804 16.074427 4.170027 0.000230 -0.000056 -0.000134 df H 6.226335 17.593741 5.042994 -0.000018 0.000097 0.000054 df H 12.272912 6.469271 11.602993 0.000163 -0.000052 -0.000342 df H 14.568553 4.602814 9.945042 -0.000118 0.000047 -0.000109 df H 11.352757 4.694696 8.852802 0.000284 0.000132 0.000050 df H 3.487141 14.099872 17.102112 -0.000027 0.000186 -0.000148 df H 5.490929 14.870546 14.464454 0.000062 0.000179 0.000089 df H 3.953399 17.343040 16.202922 -0.000074 -0.000008 0.000121 df H 14.959640 6.608986 21.287312 -0.000071 -0.000184 -0.000077 df H 11.797809 7.391933 22.240636 0.000076 -0.000057 0.000147 df H 14.184191 9.804906 22.078899 0.000139 0.000205 0.000010 df H 5.639841 26.771059 20.344460 -0.000005 -0.000175 -0.000078 df H 4.074446 27.216254 17.370923 0.000115 0.000026 -0.000135 df H 7.400407 27.836942 17.629485 -0.000010 -0.000033 -0.000040 df H 4.296719 19.954759 8.618846 0.000029 -0.000022 0.000047 df H 3.850911 21.854525 5.826791 -0.000075 -0.000025 -0.000027 df H 2.321687 22.711022 8.729886 -0.000122 -0.000008 0.000056 df H 14.344333 23.404020 2.041163 -0.000043 -0.000031 0.000048 df H 17.221739 21.719318 2.707066 0.000141 0.000190 0.000023 df H 16.000323 23.920471 4.959141 0.000026 0.000024 -0.000140 df H 15.579064 17.839378 23.688539 0.000087 -0.000266 0.000114 df H 13.244133 17.038811 21.382628 0.000150 0.000037 -0.000105 df H 12.298147 18.489448 24.307600 -0.000037 0.000074 -0.000038 df H 13.356208 27.347349 22.197245 0.000016 -0.000039 -0.000210 df H 10.198022 28.244780 21.395674 0.000002 0.000072 0.000104 df H 12.413599 30.605683 22.413355 -0.000161 0.000024 -0.000022 df H 22.113217 32.606181 14.921236 -0.000104 -0.000065 0.000090 df H 25.044471 32.514116 16.627653 0.000053 0.000027 -0.000020 df H 22.534425 34.550951 17.676827 0.000099 0.000100 -0.000026 df H 21.399778 32.213057 4.233892 0.000090 -0.000018 0.000067 df H 21.433582 28.817060 4.338049 -0.000154 0.000151 -0.000086 df H 24.186212 30.553522 5.237635 -0.000065 -0.000150 -0.000150 df H 8.678692 29.892324 9.886582 0.000069 -0.000023 -0.000096 df H 10.506211 32.625805 9.016747 -0.000007 -0.000246 0.000275 df H 11.408467 30.750549 11.704346 -0.000130 -0.000193 -0.000489 df H 25.097238 20.780628 2.040142 -0.000043 0.000052 -0.000016 df H 22.210363 19.115973 2.714359 0.000155 0.000048 0.000071 df H 24.756668 19.016257 4.928047 -0.000186 -0.000094 -0.000138 df H 29.059199 30.547074 6.078006 -0.000059 -0.000144 0.000035 df H 30.485039 31.414445 9.031053 0.000109 -0.000023 0.000106 df H 27.117739 31.060941 8.830401 -0.000074 0.000110 0.000119 df H 33.461520 27.634360 17.632494 0.000108 -0.000064 -0.000041 df H 32.390352 24.421846 17.806731 0.000023 -0.000151 0.000022 df H 32.288756 26.415618 20.568445 0.000099 -0.000102 -0.000013 df H 19.605584 22.208362 23.762406 -0.000055 0.000100 0.000117 df H 20.075850 24.614823 21.437064 0.000211 -0.000022 -0.000020 df H 21.816291 24.726503 24.351245 0.000053 0.000086 -0.000076 df H 31.437909 21.670856 21.392055 -0.000165 0.000170 -0.000233 df H 32.359656 18.544475 22.361052 0.000020 -0.000284 -0.000190 df H 29.073643 19.397797 22.215634 0.000013 0.000055 -0.000032 df H 29.058154 9.152811 14.863560 -0.000218 -0.000098 0.000046 df H 27.525385 6.698270 16.633223 0.000180 -0.000085 -0.000036 df H 30.565265 7.848095 17.623000 -0.000172 -0.000063 0.000182 df H 26.571912 8.468970 5.252853 -0.000026 -0.000011 0.000110 df H 29.261753 10.285090 4.254329 0.000062 0.000209 -0.000235 df H 26.183515 11.714424 4.386727 -0.000193 0.000154 -0.000089 df H 33.545708 22.251024 9.972673 -0.000008 -0.000253 -0.000145 df H 34.991087 19.348086 8.957655 0.000072 0.000253 0.000042 df H 32.973301 19.386333 11.696698 -0.000188 0.000108 -0.000187 df H 17.375978 12.608538 2.054885 0.000073 -0.000118 0.000158 df H 17.354229 15.938766 2.751424 0.000106 -0.000029 0.000035 df H 16.084836 13.743851 4.983387 -0.000084 -0.000155 0.000001 df H 24.116145 4.421542 6.061783 0.000218 0.000042 0.000213 df H 24.047852 2.650639 8.949673 0.000037 0.000209 -0.000180 df H 25.392995 5.764358 8.917732 -0.000226 -0.000138 -0.000048 df H 18.513213 3.583397 20.464409 -0.000074 0.000080 0.000072 df H 19.106159 1.884641 17.590795 0.000125 0.000160 0.000086 df H 16.818836 4.390355 17.620658 0.000035 0.000016 0.000029 df H 23.158482 14.962706 21.521523 -0.000095 -0.000039 0.000049 df H 22.319882 13.412555 24.425270 0.000051 0.000009 -0.000036 df H 21.252443 16.577839 23.797217 0.000009 -0.000243 0.000012 df binding energy -20.8432283Ha -567.17334eV -13079.584kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5089569Ha Electrostatic = 3.4243512Ha Exchange-correlation = 7.3365917Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011365Ha ===================== Total DFT-D energy = -18979.0256384Ha Total Energy Binding E Time Iter Ef -18979.025638Ha -20.8432283Ha 352.3m 14 Df binding energy extrapolated to T=0K -20.8432283 Ha -567.17334 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 377 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.786701 11.113585 9.355649 2 S 7.486009 11.425905 11.392838 3 Au 8.383110 9.954070 4.648662 4 S 7.226682 10.535699 2.583868 5 Au 9.537032 12.831795 7.012569 6 Au 11.552373 14.085580 8.503266 7 Au 7.235838 13.390511 5.523951 8 Au 7.763772 8.176057 6.977108 9 Au 5.666392 9.322186 8.434046 10 Au 8.489272 5.905915 5.505649 11 Au 12.360622 11.929656 7.040052 12 Au 14.445785 10.733674 8.412211 13 Au 11.629754 14.217328 5.663311 14 Au 14.321021 10.732780 5.559505 15 Au 7.154078 11.085517 6.989773 16 S 3.958485 8.343055 9.831473 17 S 16.195310 10.402462 4.072381 18 Au 12.695341 8.979985 7.024095 19 Au 11.545520 10.459373 9.375557 20 S 12.465949 11.402507 11.425746 21 Au 10.797423 11.439111 4.670272 22 S 11.886864 12.201298 2.632131 23 Au 12.726000 6.591950 8.504493 24 S 11.129006 16.280607 4.518272 25 S 11.572535 15.979419 9.999191 26 Au 10.477246 7.007814 7.012163 27 S 14.375453 5.630709 9.975282 28 Au 12.830005 6.485441 5.660228 29 S 14.884256 5.917907 4.537198 30 S 16.382105 9.852950 9.543673 31 Au 8.397240 5.762486 8.349543 32 S 6.661529 4.518943 9.469947 33 S 7.254103 4.446202 4.032159 34 S 6.583265 15.192392 4.051882 35 Au 9.600025 8.396550 9.362197 36 S 9.925420 7.134700 11.420643 37 Au 10.878547 8.602430 4.651064 38 S 10.969152 7.290615 2.596987 39 Au 7.114487 13.489845 8.369946 40 Au 5.547631 9.304928 5.587378 41 S 4.022845 7.832886 4.436257 42 S 6.918523 15.583265 9.556681 43 Au 5.297386 6.428283 9.578217 44 Au 5.620627 6.116858 4.305773 45 Au 9.249241 15.811404 9.699541 46 Au 8.843199 15.765066 4.342514 47 Au 15.410502 7.719068 9.673105 48 Au 15.549006 8.159370 4.356518 49 Au 10.945140 5.239690 3.751324 50 S 10.984616 3.067570 4.668758 51 Au 11.053843 3.340301 6.997959 52 Au 10.593998 5.203811 10.258288 53 S 11.220187 3.132896 9.325896 54 Au 13.681011 13.178017 3.794910 55 S 15.541986 14.288446 4.720841 56 Au 15.229383 14.265962 7.045014 57 Au 13.819133 12.945562 10.272488 58 S 15.295670 14.544475 9.369980 59 Au 5.455432 11.589990 3.717685 60 S 3.552275 12.655542 4.612606 61 Au 3.695054 12.402611 6.937471 62 Au 5.489971 11.818585 10.204607 63 S 3.390940 12.332846 9.259326 64 Au 10.002724 9.991533 7.009810 65 C 3.847360 8.363320 2.682103 66 C 6.812718 3.059405 5.157932 67 C 2.560403 8.187296 8.643631 68 C 7.132795 4.263534 11.231595 69 C 3.092664 14.096823 9.676079 70 C 2.130398 11.575665 4.177012 71 C 8.197932 11.916838 1.864847 72 C 7.286206 9.738147 12.090887 73 C 6.447545 15.257749 11.303907 74 C 12.164934 17.320138 8.886463 75 C 11.703062 16.165592 2.773812 76 C 5.599337 16.252416 5.191012 77 C 12.585357 10.685095 1.868507 78 C 15.313979 16.064691 4.307263 79 C 16.980801 13.942528 9.792511 80 C 11.110792 12.428216 12.121744 81 C 16.369555 10.404557 11.297949 82 C 15.216586 4.426172 8.865321 83 C 14.528363 5.472699 2.789702 84 C 17.626052 10.687857 5.197689 85 C 9.285896 7.427088 1.877953 86 C 12.658034 2.406269 4.297878 87 C 9.853786 1.974809 9.736258 88 C 11.476724 7.796384 12.148977 89 H 3.274136 7.587795 2.156410 90 H 4.823347 8.506221 2.206683 91 H 3.294835 9.310207 2.668637 92 H 6.494545 3.423391 6.140040 93 H 7.709346 2.435704 5.262690 94 H 6.007621 2.484326 4.684701 95 H 1.845315 7.461331 9.050048 96 H 2.905675 7.869154 7.654260 97 H 2.092048 9.177542 8.574217 98 H 7.916300 3.497325 11.264760 99 H 6.243132 3.911642 11.769238 100 H 7.505950 5.188533 11.683650 101 H 2.984475 14.166634 10.765825 102 H 2.156104 14.402221 9.192297 103 H 3.916127 14.730675 9.329121 104 H 2.273726 10.559604 4.560897 105 H 2.037815 11.564917 3.083405 106 H 1.228584 12.018155 4.619657 107 H 7.590694 12.384874 1.080137 108 H 9.113352 11.493368 1.432518 109 H 8.467006 12.658168 2.624264 110 H 8.244085 9.440192 12.535435 111 H 7.008493 9.016551 11.315199 112 H 6.507899 9.784194 12.863028 113 H 7.067801 14.471594 11.746276 114 H 5.396561 14.946494 11.322103 115 H 6.568994 16.195830 11.860637 116 H 11.701810 17.254448 7.895978 117 H 13.252963 17.205729 8.798975 118 H 11.924704 18.283576 9.354174 119 H 11.324275 17.046416 2.240479 120 H 11.342163 15.249331 2.295597 121 H 12.798792 16.168227 2.771637 122 H 4.592566 15.818337 5.231754 123 H 5.559647 17.264833 4.771457 124 H 6.037101 16.272490 6.193673 125 H 13.280887 10.996635 1.079597 126 H 11.753218 10.115737 1.436377 127 H 13.100665 10.062970 2.607810 128 H 15.377466 16.164815 3.216342 129 H 16.131988 16.623808 4.779027 130 H 14.350089 16.436742 4.672847 131 H 17.707074 14.623473 9.330714 132 H 17.140236 12.923484 9.422916 133 H 17.086474 13.978543 10.884352 134 H 10.374828 11.752159 12.574524 135 H 10.623682 13.025604 11.344006 136 H 11.544684 13.084702 12.886124 137 H 16.636225 11.467723 11.320188 138 H 17.123992 9.813313 11.832959 139 H 15.385109 10.264872 11.756007 140 H 15.376913 4.843459 7.865457 141 H 14.565807 3.544572 8.801923 142 H 16.174442 4.153033 9.325690 143 H 14.061250 4.481586 2.779690 144 H 15.484653 5.442635 2.251294 145 H 13.855719 6.199006 2.321356 146 H 17.751624 11.774735 5.277311 147 H 18.516486 10.238566 4.740187 148 H 17.448719 10.258805 6.189626 149 H 9.194971 6.672151 1.087398 150 H 9.183462 8.434432 1.455991 151 H 8.511728 7.272933 2.637095 152 H 12.761714 2.339779 3.207758 153 H 12.725575 1.402658 4.735963 154 H 13.437394 3.050367 4.719061 155 H 9.796770 1.896252 10.829299 156 H 10.110544 0.997309 9.308648 157 H 8.900145 2.323276 9.324451 158 H 12.254941 7.917923 11.388700 159 H 11.811173 7.097618 12.925296 160 H 11.246308 8.772615 12.592945 ---------------------------------------------------------------------- Energy is -20.843228333 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.728 4.544 Dihedral: 7 39 9 40 -5.103 -5.496 Dihedral: 40 9 31 10 5.332 5.258 Dihedral: 10 31 23 28 -4.984 -5.341 Dihedral: 28 23 12 14 5.061 4.829 Dihedral: 14 12 6 13 -4.823 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 377 -18979.0256384 -0.0000209 0.000786 0.010697 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624524Ha -20.4421136Ha 1.47E-02 352.4m 1 Ef -18978.617556Ha -20.4351457Ha 1.15E-02 352.5m 2 Ef -18978.625362Ha -20.4429521Ha 2.53E-03 352.5m 3 Ef -18978.624652Ha -20.4422423Ha 1.23E-03 352.6m 4 Ef -18978.624546Ha -20.4421359Ha 8.41E-04 352.6m 5 Ef -18978.624509Ha -20.4420985Ha 5.84E-04 352.7m 6 Ef -18978.624506Ha -20.4420962Ha 9.17E-05 352.7m 7 Ef -18978.624528Ha -20.4421175Ha 3.88E-05 352.8m 8 Ef -18978.624532Ha -20.4421218Ha 1.83E-05 352.8m 9 Ef -18978.624533Ha -20.4421232Ha 1.06E-05 352.9m 10 Ef -18978.624535Ha -20.4421247Ha 4.80E-06 352.9m 11 Ef -18978.624536Ha -20.4421255Ha 2.21E-06 352.9m 12 Ef -18978.624536Ha -20.4421260Ha 9.34E-07 353.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17011Ha -4.629eV Energy of Lowest Unoccupied Molecular Orbital: -0.11759Ha -3.200eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.603652 21.000570 17.679792 0.000223 -0.000070 -0.000133 df S 14.146690 21.592785 21.530302 -0.000282 0.000412 0.000138 df Au 15.841298 18.809905 8.783207 0.000156 0.000068 0.000148 df S 13.653266 19.910349 4.882065 -0.000161 -0.000119 0.000029 df Au 18.022804 24.246295 13.253236 -0.000023 -0.000321 -0.000158 df Au 21.831076 26.617377 16.070489 -0.001036 0.000002 -0.000126 df Au 13.675071 25.305575 10.440663 0.001148 0.000197 0.000117 df Au 14.670535 15.448943 13.183451 -0.000004 -0.000200 -0.000269 df Au 10.707543 17.616333 15.937553 0.001017 -0.000586 -0.000280 df Au 16.044092 11.161141 10.402544 -0.000231 0.000846 0.000125 df Au 23.358042 22.543225 13.303352 0.000319 0.000268 0.000235 df Au 27.298702 20.283952 15.896954 -0.000103 0.000805 0.000152 df Au 21.974610 26.867692 10.702143 0.000803 0.000059 0.000186 df Au 27.061664 20.281742 10.504850 0.000097 -0.000757 -0.000238 df Au 13.520404 20.948697 13.208680 0.000165 -0.000014 0.000374 df S 7.481842 15.763084 18.578529 -0.000077 0.000059 -0.000041 df S 30.605306 19.651819 7.698539 -0.000255 0.000349 -0.000181 df Au 23.991482 16.968962 13.273096 0.000049 0.000096 -0.000151 df Au 21.817609 19.764561 17.717762 -0.000018 -0.000134 0.000118 df S 23.556298 21.547037 21.592000 -0.000268 0.000074 0.000073 df Au 20.401576 21.617280 8.825544 0.000139 -0.000006 -0.000144 df S 22.460703 23.057617 4.974955 0.000169 -0.000157 0.000150 df Au 24.047389 12.457615 16.070087 0.000839 0.000445 0.000304 df S 21.032074 30.765903 8.535896 -0.000064 0.000000 0.000199 df S 21.864637 30.199999 18.893482 0.000079 -0.000298 0.000013 df Au 19.797877 13.243567 13.250353 -0.000584 -0.000105 -0.000058 df S 27.169639 10.643438 18.846365 -0.000272 0.000081 -0.000022 df Au 24.243049 12.254835 10.694523 -0.000459 -0.000686 0.000138 df S 28.127389 11.178716 8.578096 -0.000244 0.000174 -0.000052 df S 30.960959 18.623172 18.033957 0.000140 0.000216 0.000484 df Au 15.868779 10.889195 15.778212 0.000537 -0.000840 -0.000155 df S 12.589256 8.537364 17.896402 0.000062 0.000125 -0.000445 df S 13.706391 8.401032 7.621596 0.000220 -0.000390 0.000249 df S 12.440869 28.711145 7.660238 -0.000029 0.000179 0.000276 df Au 18.142689 15.865420 17.692025 0.000209 0.000147 -0.000115 df S 18.759623 13.482805 21.581811 -0.000274 0.000008 0.000146 df Au 20.555143 16.257968 8.788088 -0.000126 0.000015 -0.000048 df S 20.727285 13.776628 4.907786 0.000214 -0.000156 -0.000247 df Au 13.445083 25.491397 15.818580 -0.001243 0.000062 -0.000223 df Au 10.482583 17.585923 10.558924 -0.000895 0.000510 0.000142 df S 7.602783 14.803799 8.380507 0.000038 -0.000188 0.000214 df S 13.071090 29.447523 18.058605 0.000328 0.000258 0.000151 df Au 10.011235 12.145251 18.099302 0.000283 0.000057 -0.000093 df Au 10.621043 11.560785 8.135784 -0.000279 0.000081 0.000118 df Au 17.474915 29.882470 18.325625 -0.000294 0.000019 0.000107 df Au 16.712499 29.790907 8.205384 -0.000505 -0.000036 -0.000257 df Au 29.124689 14.589533 18.275719 0.000105 0.000154 -0.000125 df Au 29.384638 15.414281 8.234967 -0.000223 -0.000200 -0.000246 df Au 20.680348 9.900669 7.089309 -0.000083 -0.000048 -0.000136 df S 20.754920 5.796217 8.821921 0.000082 -0.000086 -0.000151 df Au 20.888366 6.312662 13.223312 0.000042 0.000124 -0.000032 df Au 20.022829 9.832720 19.386735 -0.000116 -0.000075 0.000226 df S 21.206156 5.920536 17.622648 0.000006 0.000078 -0.000007 df Au 25.851293 24.901487 7.173530 0.000107 -0.000030 -0.000043 df S 29.370570 26.996660 8.921982 -0.000095 -0.000052 -0.000246 df Au 28.778502 26.958979 13.314689 -0.000156 0.000182 0.000411 df Au 26.112026 24.464076 19.413008 -0.000093 -0.000046 -0.000049 df S 28.901614 27.487393 17.707553 0.000087 0.000053 -0.000126 df Au 10.309669 21.904254 7.026996 0.000049 -0.000111 -0.000149 df S 6.713184 23.920214 8.716142 -0.000119 0.000217 0.000060 df Au 6.983164 23.439873 13.109510 0.000061 0.000113 0.000160 df Au 10.374865 22.331946 19.285202 0.000049 -0.000057 0.000115 df S 6.408018 23.302380 17.497658 -0.000208 0.000121 -0.000092 df Au 18.901552 18.879617 13.246656 -0.000079 0.000055 0.000122 df C 7.270388 15.808451 5.066086 -0.000134 0.000127 -0.000368 df C 12.870970 5.782268 9.749659 0.000102 0.000168 -0.000234 df C 4.841468 15.466451 16.333120 0.000096 0.000003 0.000257 df C 13.478194 8.054184 21.224898 0.000105 -0.000143 0.000030 df C 5.840948 26.634449 18.288799 0.000111 0.000005 0.000032 df C 4.026336 21.879284 7.891230 0.000061 -0.000039 -0.000113 df C 15.491126 22.520565 3.523268 -0.000221 -0.000147 0.000099 df C 13.769496 18.403153 22.848347 0.000037 -0.000531 0.000258 df C 12.182079 28.832583 21.361648 0.000127 0.000257 0.000046 df C 22.985128 32.732262 16.786547 0.000115 -0.000025 0.000004 df C 22.117605 30.548316 5.239412 0.000261 0.000094 0.000193 df C 10.585720 30.715856 9.813656 -0.000106 0.000108 -0.000261 df C 23.780909 20.193375 3.530991 0.000021 0.000069 -0.000131 df C 28.945066 30.352897 8.136419 -0.000061 0.000031 -0.000066 df C 32.086628 26.352595 18.508675 -0.000206 -0.000136 0.000013 df C 20.995494 23.484276 22.908484 -0.000014 0.000104 0.000014 df C 30.935935 19.665342 21.347735 0.000099 0.000014 -0.000356 df C 28.758406 8.367972 16.746707 0.000134 -0.000182 -0.000192 df C 27.456905 10.337831 5.274801 0.000133 0.000039 0.000660 df C 33.306248 20.189775 9.828860 0.000561 -0.000067 0.000187 df C 17.546070 14.037566 3.549218 -0.000222 -0.000054 -0.000042 df C 23.917081 4.545484 8.119522 -0.000184 0.000082 -0.000058 df C 18.625130 3.731593 18.400081 -0.000343 -0.000021 0.000138 df C 21.688908 14.735521 22.957480 0.000259 0.000044 0.000166 df H 6.189217 14.342505 4.072530 -0.000295 -0.000099 -0.000234 df H 9.114376 16.078886 4.169201 -0.000031 -0.000163 0.000034 df H 6.225681 17.596889 5.043261 0.000068 -0.000026 0.000128 df H 12.266996 6.469804 11.605869 0.000096 -0.000021 -0.000040 df H 14.565458 4.603343 9.951694 0.000018 -0.000093 -0.000047 df H 11.351075 4.693386 8.854282 0.000187 0.000022 -0.000015 df H 3.488683 14.095229 17.100179 -0.000088 0.000157 -0.000218 df H 5.493652 14.863196 14.463455 0.000027 0.000133 -0.000075 df H 3.955582 17.337324 16.197961 -0.000126 0.000018 0.000062 df H 14.957509 6.604989 21.289277 -0.000072 -0.000170 -0.000037 df H 11.795827 7.390476 22.239933 0.000059 -0.000070 0.000134 df H 14.184503 9.801413 22.080175 0.000166 0.000230 0.000046 df H 5.636909 26.765885 20.348012 0.000001 -0.000097 -0.000153 df H 4.070001 27.209788 17.375844 0.000145 0.000002 -0.000103 df H 7.394637 27.835820 17.633871 -0.000036 0.000023 -0.000002 df H 4.298092 19.958883 8.616051 0.000054 -0.000081 0.000106 df H 3.851789 21.860782 5.824375 -0.000081 -0.000001 -0.000098 df H 2.321597 22.714292 8.728340 -0.000193 0.000010 0.000092 df H 14.343785 23.408307 2.041956 -0.000058 0.000035 -0.000010 df H 17.219437 21.717493 2.704180 0.000308 0.000071 -0.000062 df H 16.002706 23.919409 4.959960 0.000054 0.000130 -0.000022 df H 15.578863 17.839642 23.689048 -0.000020 -0.000256 0.000089 df H 13.245644 17.040721 21.381563 0.000192 0.000140 -0.000053 df H 12.298477 18.489796 24.306783 0.000058 0.000100 -0.000108 df H 13.355077 27.346916 22.196458 0.000044 -0.000055 -0.000213 df H 10.196363 28.243518 21.395102 0.000026 0.000034 0.000032 df H 12.412727 30.605139 22.413387 -0.000103 -0.000017 -0.000045 df H 22.109884 32.604280 14.915361 -0.000091 -0.000056 0.000174 df H 25.040917 32.515889 16.622138 -0.000040 0.000012 -0.000032 df H 22.529000 34.553052 17.667917 0.000080 -0.000030 -0.000083 df H 21.405503 32.214344 4.230875 0.000144 0.000046 -0.000022 df H 21.434349 28.817575 4.333891 -0.000263 -0.000010 -0.000205 df H 24.188420 30.552629 5.238187 -0.000006 -0.000053 -0.000083 df H 8.682849 29.895951 9.891937 0.000050 -0.000130 -0.000085 df H 10.511770 32.629909 9.022057 0.000020 -0.000134 0.000281 df H 11.413228 30.752998 11.709240 -0.000067 -0.000175 -0.000220 df H 25.097717 20.782754 2.043023 -0.000121 0.000012 0.000053 df H 22.210555 19.118448 2.710665 0.000382 0.000117 0.000160 df H 24.751572 19.016064 4.928079 -0.000307 -0.000015 -0.000269 df H 29.065506 30.539761 6.074604 -0.000100 -0.000143 -0.000001 df H 30.491731 31.408640 9.028090 0.000161 0.000028 0.000181 df H 27.124272 31.059113 8.825718 -0.000048 0.000091 0.000114 df H 33.457862 27.641519 17.635618 0.000214 0.000102 -0.000203 df H 32.390586 24.426564 17.810243 0.000057 -0.000369 -0.000105 df H 32.283010 26.422469 20.572939 0.000028 -0.000048 0.000261 df H 19.607075 22.205625 23.765194 0.000080 0.000157 0.000054 df H 20.073503 24.611942 21.439332 0.000275 -0.000100 0.000075 df H 21.815849 24.725192 24.351468 -0.000018 -0.000045 -0.000243 df H 31.440011 21.674233 21.391026 -0.000171 0.000105 -0.000173 df H 32.361366 18.549042 22.359714 -0.000037 -0.000194 -0.000227 df H 29.075767 19.402013 22.214013 0.000020 0.000092 0.000007 df H 29.061796 9.158818 14.858821 -0.000216 -0.000129 0.000227 df H 27.528586 6.702358 16.625470 0.000240 -0.000053 -0.000021 df H 30.568428 7.850483 17.615769 -0.000199 -0.000068 0.000133 df H 26.575544 8.464248 5.254696 -0.000031 -0.000044 0.000135 df H 29.264829 10.284024 4.258767 0.000060 0.000270 -0.000198 df H 26.185944 11.711056 4.391080 -0.000127 0.000177 -0.000019 df H 33.541896 22.243114 9.983290 -0.000023 -0.000409 -0.000131 df H 34.989812 19.343689 8.964797 -0.000117 0.000344 0.000154 df H 32.970684 19.375636 11.701516 -0.000138 0.000147 -0.000268 df H 17.372211 12.613118 2.054118 0.000033 0.000010 0.000273 df H 17.354303 15.941959 2.754040 0.000109 -0.000111 0.000086 df H 16.082473 13.746697 4.982935 -0.000069 -0.000125 -0.000091 df H 24.113081 4.420969 6.059028 0.000266 0.000078 0.000074 df H 24.042871 2.648133 8.947392 -0.000003 0.000012 -0.000062 df H 25.390994 5.761916 8.915598 -0.000108 -0.000038 -0.000031 df H 18.517823 3.583762 20.465476 -0.000137 0.000102 -0.000014 df H 19.111175 1.884342 17.592181 0.000173 0.000115 0.000055 df H 16.821592 4.388577 17.623821 -0.000010 -0.000011 0.000108 df H 23.159875 14.966489 21.521054 -0.000073 0.000010 -0.000003 df H 22.321535 13.416174 24.425673 0.000050 -0.000051 0.000050 df H 21.252455 16.580577 23.795834 0.000025 -0.000188 0.000027 df binding energy -20.8432489Ha -567.17390eV -13079.597kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5105739Ha Electrostatic = 3.4261222Ha Exchange-correlation = 7.3364034Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011229Ha ===================== Total DFT-D energy = -18979.0256590Ha Total Energy Binding E Time Iter Ef -18979.025659Ha -20.8432489Ha 353.2m 14 Df binding energy extrapolated to T=0K -20.8432489 Ha -567.17390 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 378 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.786274 11.113023 9.355743 2 S 7.486106 11.426410 11.393345 3 Au 8.382854 9.953773 4.647873 4 S 7.224997 10.536103 2.583477 5 Au 9.537257 12.830587 7.013310 6 Au 11.552508 14.085309 8.504137 7 Au 7.236536 13.391134 5.524961 8 Au 7.763313 8.175228 6.976382 9 Au 5.666188 9.322162 8.433790 10 Au 8.490168 5.906222 5.504789 11 Au 12.360544 11.929361 7.039831 12 Au 14.445851 10.733805 8.412306 13 Au 11.628463 14.217770 5.663330 14 Au 14.320416 10.732636 5.558927 15 Au 7.154690 11.085573 6.989732 16 S 3.959220 8.341465 9.831334 17 S 16.195631 10.399295 4.073892 18 Au 12.695745 8.979588 7.023820 19 Au 11.545381 10.458955 9.375836 20 S 12.465456 11.402201 11.425995 21 Au 10.796049 11.439372 4.670277 22 S 11.885692 12.201566 2.632633 23 Au 12.725330 6.592286 8.503924 24 S 11.129694 16.280615 4.517002 25 S 11.570268 15.981151 9.998000 26 Au 10.476585 7.008194 7.011785 27 S 14.377554 5.632265 9.973067 28 Au 12.828869 6.484979 5.659298 29 S 14.884373 5.915522 4.539333 30 S 16.383834 9.854958 9.543159 31 Au 8.397396 5.762314 8.349470 32 S 6.661947 4.517779 9.470368 33 S 7.253110 4.445635 4.033175 34 S 6.583424 15.193284 4.053624 35 Au 9.600698 8.395619 9.362216 36 S 9.927165 7.134793 11.420603 37 Au 10.877313 8.603346 4.650456 38 S 10.968407 7.290278 2.597089 39 Au 7.114831 13.489467 8.370832 40 Au 5.547144 9.306070 5.587542 41 S 4.023220 7.833833 4.434774 42 S 6.916923 15.582958 9.556202 43 Au 5.297717 6.426990 9.577738 44 Au 5.620414 6.117704 4.305271 45 Au 9.247327 15.813122 9.697503 46 Au 8.843874 15.764669 4.342102 47 Au 15.412122 7.720448 9.671094 48 Au 15.549681 8.156886 4.357757 49 Au 10.943569 5.239208 3.751501 50 S 10.983031 3.067226 4.668359 51 Au 11.053647 3.340517 6.997475 52 Au 10.595625 5.203251 10.259018 53 S 11.221815 3.133013 9.325504 54 Au 13.679915 13.177300 3.796069 55 S 15.542236 14.286017 4.721309 56 Au 15.228927 14.266077 7.045830 57 Au 13.817889 12.945832 10.272921 58 S 15.294075 14.545702 9.370434 59 Au 5.455642 11.591232 3.718526 60 S 3.552464 12.658032 4.612384 61 Au 3.695331 12.403847 6.937254 62 Au 5.490142 11.817557 10.205290 63 S 3.390977 12.331089 9.259362 64 Au 10.002270 9.990663 7.009829 65 C 3.847323 8.365472 2.680858 66 C 6.811024 3.059844 5.159297 67 C 2.561995 8.184494 8.643115 68 C 7.132353 4.262090 11.231732 69 C 3.090897 14.094343 9.678015 70 C 2.130645 11.578019 4.175859 71 C 8.197551 11.917370 1.864433 72 C 7.286503 9.738529 12.090825 73 C 6.446478 15.257546 11.304097 74 C 12.163206 17.321167 8.883058 75 C 11.704132 16.165473 2.772577 76 C 5.601722 16.254131 5.193163 77 C 12.584315 10.685874 1.868520 78 C 15.317069 16.062061 4.305608 79 C 16.979512 13.945193 9.794369 80 C 11.110337 12.427344 12.122647 81 C 16.370592 10.406451 11.296735 82 C 15.218293 4.428140 8.861975 83 C 14.529568 5.470545 2.791304 84 C 17.624907 10.683969 5.201209 85 C 9.284981 7.428360 1.878165 86 C 12.656374 2.405367 4.296666 87 C 9.855994 1.974674 9.736904 88 C 11.477276 7.797702 12.148575 89 H 3.275192 7.589727 2.155090 90 H 4.823120 8.508580 2.206246 91 H 3.294489 9.311872 2.668779 92 H 6.491415 3.423673 6.141561 93 H 7.707709 2.435984 5.266210 94 H 6.006730 2.483633 4.685485 95 H 1.846132 7.458874 9.049025 96 H 2.907116 7.865265 7.653731 97 H 2.093204 9.174517 8.571592 98 H 7.915173 3.495210 11.265800 99 H 6.242083 3.910872 11.768866 100 H 7.506116 5.186684 11.684325 101 H 2.982924 14.163896 10.767704 102 H 2.153752 14.398800 9.194901 103 H 3.913073 14.730082 9.331442 104 H 2.274452 10.561786 4.559418 105 H 2.038279 11.568228 3.082126 106 H 1.228536 12.019886 4.618839 107 H 7.590404 12.387142 1.080556 108 H 9.112133 11.492403 1.430990 109 H 8.468267 12.657606 2.624698 110 H 8.243979 9.440332 12.535704 111 H 7.009293 9.017561 11.314636 112 H 6.508074 9.784379 12.862595 113 H 7.067203 14.471365 11.745860 114 H 5.395683 14.945826 11.321800 115 H 6.568532 16.195542 11.860654 116 H 11.700047 17.253442 7.892869 117 H 13.251083 17.206668 8.796057 118 H 11.921833 18.284688 9.349459 119 H 11.327305 17.047097 2.238883 120 H 11.342569 15.249604 2.293397 121 H 12.799961 16.167755 2.771929 122 H 4.594766 15.820256 5.234588 123 H 5.562589 17.267004 4.774267 124 H 6.039620 16.273786 6.196263 125 H 13.281140 10.997760 1.081121 126 H 11.753320 10.117047 1.434422 127 H 13.097968 10.062868 2.607827 128 H 15.380803 16.160946 3.214542 129 H 16.135529 16.620736 4.777460 130 H 14.353547 16.435775 4.670369 131 H 17.705138 14.627262 9.332367 132 H 17.140360 12.925981 9.424775 133 H 17.083433 13.982169 10.886730 134 H 10.375617 11.750711 12.575999 135 H 10.622440 13.024079 11.345206 136 H 11.544450 13.084008 12.886242 137 H 16.637337 11.469510 11.319643 138 H 17.124897 9.815730 11.832251 139 H 15.386233 10.267103 11.755150 140 H 15.378840 4.846638 7.862950 141 H 14.567500 3.546735 8.797820 142 H 16.176115 4.154297 9.321863 143 H 14.063172 4.479087 2.780666 144 H 15.486280 5.442071 2.253642 145 H 13.857005 6.197224 2.323660 146 H 17.749607 11.770549 5.282929 147 H 18.515811 10.236240 4.743966 148 H 17.447334 10.253145 6.192176 149 H 9.192978 6.674574 1.086993 150 H 9.183502 8.436121 1.457375 151 H 8.510478 7.274439 2.636856 152 H 12.760093 2.339476 3.206299 153 H 12.722940 1.401332 4.734756 154 H 13.436336 3.049074 4.717931 155 H 9.799210 1.896445 10.829864 156 H 10.113198 0.997151 9.309381 157 H 8.901603 2.322335 9.326125 158 H 12.255678 7.919925 11.388452 159 H 11.812048 7.099533 12.925510 160 H 11.246315 8.774063 12.592213 ---------------------------------------------------------------------- Energy is -20.843248916 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.727 4.544 Dihedral: 7 39 9 40 -5.117 -5.496 Dihedral: 40 9 31 10 5.340 5.258 Dihedral: 10 31 23 28 -5.004 -5.341 Dihedral: 28 23 12 14 5.068 4.829 Dihedral: 14 12 6 13 -4.823 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 378 -18979.0256590 -0.0000206 0.000660 0.010176 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624532Ha -20.4421218Ha 1.47E-02 353.3m 1 Ef -18978.617581Ha -20.4351707Ha 1.15E-02 353.4m 2 Ef -18978.625388Ha -20.4429783Ha 2.53E-03 353.4m 3 Ef -18978.624678Ha -20.4422675Ha 1.23E-03 353.5m 4 Ef -18978.624571Ha -20.4421614Ha 8.42E-04 353.5m 5 Ef -18978.624534Ha -20.4421238Ha 5.84E-04 353.6m 6 Ef -18978.624532Ha -20.4421217Ha 9.17E-05 353.6m 7 Ef -18978.624553Ha -20.4421430Ha 3.88E-05 353.7m 8 Ef -18978.624557Ha -20.4421473Ha 1.83E-05 353.7m 9 Ef -18978.624559Ha -20.4421487Ha 1.06E-05 353.8m 10 Ef -18978.624560Ha -20.4421502Ha 4.67E-06 353.8m 11 Ef -18978.624561Ha -20.4421510Ha 2.17E-06 353.9m 12 Ef -18978.624562Ha -20.4421515Ha 9.18E-07 353.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17011Ha -4.629eV Energy of Lowest Unoccupied Molecular Orbital: -0.11761Ha -3.200eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.602999 20.999888 17.680390 0.000141 -0.000016 -0.000107 df S 14.147534 21.594130 21.531043 -0.000292 0.000272 0.000187 df Au 15.840063 18.808757 8.781839 0.000258 0.000046 0.000126 df S 13.650054 19.910584 4.881371 -0.000312 -0.000273 0.000091 df Au 18.023563 24.244911 13.254710 -0.000043 -0.000364 -0.000162 df Au 21.831555 26.616944 16.072194 -0.001026 0.000018 -0.000047 df Au 13.676203 25.306345 10.442765 0.001155 0.000177 0.000144 df Au 14.669739 15.447594 13.182574 0.000042 -0.000253 -0.000269 df Au 10.707132 17.616117 15.937076 0.000946 -0.000620 -0.000247 df Au 16.045944 11.161767 10.400424 -0.000150 0.000905 0.000095 df Au 23.357867 22.542444 13.302859 0.000354 0.000165 0.000192 df Au 27.299678 20.283770 15.896362 -0.000088 0.000776 0.000180 df Au 21.972953 26.869132 10.702314 0.000772 0.000180 0.000088 df Au 27.060297 20.280788 10.503945 0.000044 -0.000745 -0.000205 df Au 13.521408 20.948855 13.208442 0.000200 0.000073 0.000329 df S 7.483747 15.760141 18.578147 -0.000009 0.000012 -0.000021 df S 30.606010 19.644874 7.700906 -0.000135 0.000153 -0.000139 df Au 23.992184 16.967965 13.272406 0.000094 0.000036 -0.000133 df Au 21.817897 19.762960 17.717616 0.000025 -0.000146 0.000156 df S 23.555769 21.545841 21.591898 -0.000288 0.000084 0.000080 df Au 20.398091 21.617681 8.826641 0.000084 -0.000044 -0.000129 df S 22.457430 23.058330 4.976323 0.000157 -0.000203 0.000141 df Au 24.046237 12.458282 16.067959 0.000679 0.000546 0.000134 df S 21.033826 30.765750 8.533132 0.000013 -0.000072 0.000168 df S 21.860014 30.203474 18.891416 -0.000054 -0.000398 0.000172 df Au 19.797435 13.244506 13.250036 -0.000553 -0.000068 0.000012 df S 27.173912 10.646690 18.842648 -0.000134 0.000124 0.000025 df Au 24.240974 12.253232 10.692640 -0.000545 -0.000710 0.000113 df S 28.128407 11.173793 8.582291 -0.000121 0.000178 0.000062 df S 30.964226 18.626389 18.032342 0.000215 0.000234 0.000516 df Au 15.868754 10.888938 15.777627 0.000565 -0.000767 -0.000223 df S 12.589855 8.535115 17.897671 0.000011 0.000088 -0.000098 df S 13.703757 8.400996 7.622635 0.000168 -0.000342 0.000186 df S 12.441345 28.711975 7.663528 -0.000204 0.000187 0.000321 df Au 18.142766 15.863200 17.692165 0.000235 0.000037 -0.000086 df S 18.762834 13.482493 21.581614 0.000010 0.000125 0.000205 df Au 20.552771 16.259424 8.787578 -0.000209 0.000107 -0.000069 df S 20.725852 13.776408 4.908544 0.000208 -0.000129 -0.000224 df Au 13.446475 25.490169 15.820524 -0.001206 0.000096 -0.000172 df Au 10.481786 17.588563 10.559152 -0.000878 0.000576 0.000174 df S 7.603248 14.805920 8.378016 0.000048 -0.000223 0.000041 df S 13.067342 29.446184 18.057010 0.000315 0.000184 0.000021 df Au 10.011351 12.142772 18.098300 0.000168 0.000133 -0.000167 df Au 10.620682 11.562432 8.135002 -0.000264 0.000066 0.000135 df Au 17.471437 29.885793 18.321710 -0.000194 0.000074 0.000070 df Au 16.714718 29.789864 8.204947 -0.000418 -0.000040 -0.000241 df Au 29.127336 14.592087 18.272053 0.000037 0.000022 -0.000147 df Au 29.386914 15.409508 8.237814 -0.000117 0.000025 -0.000278 df Au 20.677616 9.900145 7.090078 -0.000098 -0.000117 -0.000048 df S 20.751896 5.795950 8.821649 -0.000042 0.000007 -0.000112 df Au 20.888232 6.312851 13.222636 0.000036 0.000138 -0.000078 df Au 20.026184 9.831711 19.387509 -0.000100 -0.000130 0.000254 df S 21.209648 5.920402 17.621900 0.000006 0.000031 0.000013 df Au 25.848417 24.900454 7.176207 0.000050 -0.000006 -0.000008 df S 29.371009 26.992119 8.923215 -0.000097 0.000011 -0.000200 df Au 28.777416 26.958665 13.315460 -0.000155 0.000179 0.000372 df Au 26.109956 24.464064 19.413681 -0.000160 -0.000089 0.000009 df S 28.898353 27.489334 17.708272 0.000093 0.000084 -0.000114 df Au 10.309998 21.906537 7.028720 0.000087 -0.000149 -0.000109 df S 6.713842 23.924602 8.715898 -0.000078 0.000202 0.000028 df Au 6.983943 23.441972 13.108967 0.000085 0.000152 0.000076 df Au 10.375388 22.330395 19.286427 0.000083 -0.000117 0.000171 df S 6.408606 23.298747 17.497732 -0.000189 0.000042 -0.000070 df Au 18.900594 18.878081 13.247005 -0.000092 0.000034 0.000087 df C 7.270061 15.812514 5.064709 -0.000162 0.000144 -0.000597 df C 12.867468 5.783025 9.751490 0.000137 0.000314 -0.000433 df C 4.844108 15.461342 16.332952 0.000264 0.000006 0.000401 df C 13.477270 8.051518 21.224811 0.000024 -0.000094 -0.000191 df C 5.837321 26.629418 18.292305 0.000070 -0.000070 0.000046 df C 4.027016 21.883869 7.889094 -0.000003 -0.000035 -0.000112 df C 15.490368 22.520918 3.522519 -0.000186 0.000038 0.000011 df C 13.769986 18.405535 22.847781 0.000043 -0.000360 0.000148 df C 12.179287 28.831984 21.361323 -0.000042 0.000250 0.000194 df C 22.982162 32.734403 16.781369 0.000214 0.000287 -0.000173 df C 22.119945 30.548493 5.237015 0.000112 0.000036 0.000197 df C 10.589982 30.718884 9.816972 0.000022 0.000008 -0.000437 df C 23.778897 20.195262 3.531662 -0.000030 0.000003 -0.000095 df C 28.950700 30.347632 8.133317 -0.000034 -0.000023 -0.000077 df C 32.084438 26.358145 18.511931 -0.000127 -0.000139 0.000010 df C 20.995009 23.481865 22.910185 -0.000063 0.000215 0.000107 df C 30.937884 19.668842 21.345606 0.000091 -0.000045 -0.000447 df C 28.761552 8.371808 16.741749 0.000021 -0.000183 -0.000234 df C 27.459276 10.333480 5.277250 0.000010 -0.000018 0.000286 df C 33.303364 20.182791 9.834002 0.000397 -0.000091 0.000073 df C 17.545236 14.040417 3.549452 -0.000210 -0.000133 -0.000065 df C 23.914019 4.543555 8.117289 -0.000134 0.000094 -0.000091 df C 18.630137 3.731135 18.401144 -0.000176 0.000110 0.000179 df C 21.688898 14.738140 22.956583 -0.000080 -0.000077 -0.000027 df H 6.191082 14.346242 4.070976 -0.000116 0.000066 -0.000084 df H 9.113470 16.084181 4.168805 -0.000252 -0.000247 0.000172 df H 6.223920 17.599692 5.043848 0.000121 -0.000120 0.000177 df H 12.261314 6.469639 11.608265 0.000041 -0.000018 0.000233 df H 14.562191 4.603955 9.956613 0.000144 -0.000215 0.000026 df H 11.348720 4.692787 8.854633 0.000070 -0.000076 -0.000102 df H 3.491007 14.090554 17.100491 -0.000101 0.000113 -0.000262 df H 5.494899 14.855883 14.463326 -0.000052 0.000112 -0.000130 df H 3.957813 17.331950 16.194697 -0.000136 0.000043 0.000017 df H 14.956042 6.601554 21.290921 -0.000033 -0.000204 0.000003 df H 11.793821 7.387962 22.238126 0.000043 -0.000084 0.000073 df H 14.183739 9.798124 22.081352 0.000181 0.000229 0.000050 df H 5.633943 26.760847 20.351552 -0.000004 0.000002 -0.000183 df H 4.065071 27.202916 17.380918 0.000162 -0.000008 -0.000058 df H 7.388649 27.834224 17.637772 -0.000025 0.000077 0.000025 df H 4.299957 19.963160 8.612759 0.000086 -0.000085 0.000139 df H 3.853307 21.867453 5.822041 -0.000074 0.000022 -0.000142 df H 2.321626 22.717180 8.726539 -0.000208 -0.000016 0.000084 df H 14.342845 23.411693 2.043110 -0.000063 0.000070 -0.000028 df H 17.216407 21.714530 2.701287 0.000366 -0.000032 -0.000099 df H 16.004991 23.917417 4.960746 0.000048 0.000181 0.000053 df H 15.578703 17.841282 23.688935 -0.000097 -0.000232 0.000070 df H 13.246468 17.043500 21.380730 0.000205 0.000192 -0.000022 df H 12.298936 18.491138 24.306094 0.000104 0.000089 -0.000134 df H 13.353331 27.346840 22.195717 0.000075 -0.000046 -0.000202 df H 10.193906 28.242052 21.393900 0.000037 -0.000009 -0.000053 df H 12.411465 30.604802 22.412400 -0.000010 0.000001 -0.000028 df H 22.107895 32.603434 14.910333 -0.000051 -0.000037 0.000290 df H 25.037854 32.517592 16.618793 -0.000087 -0.000028 -0.000044 df H 22.523427 34.554825 17.660876 0.000047 -0.000202 -0.000134 df H 21.410906 32.216161 4.228672 0.000219 0.000110 -0.000062 df H 21.436368 28.818380 4.329860 -0.000349 -0.000103 -0.000258 df H 24.191016 30.553699 5.238983 0.000079 0.000066 0.000001 df H 8.686515 29.899557 9.895894 -0.000013 -0.000254 -0.000087 df H 10.517741 32.633139 9.024649 0.000063 0.000002 0.000242 df H 11.416749 30.756950 11.713492 -0.000062 -0.000121 -0.000027 df H 25.097793 20.785677 2.046019 -0.000141 -0.000004 0.000058 df H 22.210226 19.121396 2.707669 0.000494 0.000176 0.000193 df H 24.747476 19.016817 4.928818 -0.000353 0.000041 -0.000338 df H 29.071370 30.532464 6.071232 -0.000147 -0.000119 -0.000036 df H 30.497877 31.402863 9.024919 0.000169 0.000049 0.000222 df H 27.130470 31.056461 8.820993 -0.000006 0.000044 0.000094 df H 33.454339 27.648737 17.638666 0.000247 0.000163 -0.000294 df H 32.390720 24.432027 17.813745 0.000059 -0.000476 -0.000190 df H 32.277337 26.429660 20.576861 -0.000054 -0.000006 0.000424 df H 19.609079 22.201851 23.768101 0.000174 0.000188 -0.000006 df H 20.070651 24.608441 21.442023 0.000286 -0.000152 0.000145 df H 21.816323 24.723114 24.351680 -0.000047 -0.000132 -0.000364 df H 31.442586 21.677398 21.389915 -0.000135 0.000025 -0.000099 df H 32.363554 18.554225 22.358400 -0.000100 -0.000046 -0.000269 df H 29.077988 19.405876 22.212568 0.000036 0.000118 0.000045 df H 29.066382 9.164063 14.854857 -0.000165 -0.000132 0.000300 df H 27.531090 6.706832 16.619373 0.000250 -0.000041 0.000002 df H 30.571686 7.852759 17.609981 -0.000145 -0.000074 0.000098 df H 26.578674 8.459691 5.256698 0.000008 -0.000047 0.000180 df H 29.268288 10.281204 4.263787 0.000004 0.000301 -0.000079 df H 26.189333 11.708271 4.395487 -0.000032 0.000172 0.000111 df H 33.537771 22.236032 9.991980 -0.000017 -0.000405 -0.000099 df H 34.987691 19.338963 8.969791 -0.000226 0.000336 0.000191 df H 32.969225 19.365459 11.705529 -0.000053 0.000139 -0.000263 df H 17.369145 12.617937 2.053122 -0.000016 0.000096 0.000333 df H 17.355524 15.945634 2.756111 0.000106 -0.000148 0.000120 df H 16.080759 13.750592 4.982214 -0.000043 -0.000089 -0.000165 df H 24.109198 4.420057 6.056202 0.000289 0.000111 -0.000091 df H 24.037745 2.645562 8.945397 -0.000045 -0.000167 0.000053 df H 25.388928 5.759404 8.913462 -0.000008 0.000065 0.000004 df H 18.523161 3.583577 20.466480 -0.000194 0.000112 -0.000061 df H 19.116156 1.883628 17.593318 0.000175 0.000065 0.000021 df H 16.824915 4.386159 17.626575 -0.000106 -0.000052 0.000139 df H 23.160915 14.970240 21.520997 -0.000019 0.000053 -0.000059 df H 22.322450 13.420418 24.426381 0.000075 -0.000124 0.000147 df H 21.251278 16.583764 23.794019 0.000033 -0.000075 0.000070 df binding energy -20.8432699Ha -567.17447eV -13079.610kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5096040Ha Electrostatic = 3.4249883Ha Exchange-correlation = 7.3365419Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011183Ha ===================== Total DFT-D energy = -18979.0256799Ha Total Energy Binding E Time Iter Ef -18979.025680Ha -20.8432699Ha 354.1m 14 Df binding energy extrapolated to T=0K -20.8432699 Ha -567.17447 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 379 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.785929 11.112662 9.356059 2 S 7.486552 11.427121 11.393737 3 Au 8.382200 9.953166 4.647149 4 S 7.223297 10.536227 2.583110 5 Au 9.537659 12.829854 7.014090 6 Au 11.552761 14.085080 8.505039 7 Au 7.237135 13.391541 5.526073 8 Au 7.762891 8.174515 6.975917 9 Au 5.665970 9.322048 8.433538 10 Au 8.491148 5.906553 5.503667 11 Au 12.360451 11.928948 7.039570 12 Au 14.446368 10.733709 8.411992 13 Au 11.627586 14.218532 5.663421 14 Au 14.319692 10.732131 5.558448 15 Au 7.155221 11.085657 6.989607 16 S 3.960228 8.339907 9.831132 17 S 16.196003 10.395620 4.075144 18 Au 12.696117 8.979060 7.023455 19 Au 11.545534 10.458108 9.375759 20 S 12.465176 11.401568 11.425940 21 Au 10.794205 11.439584 4.670858 22 S 11.883960 12.201943 2.633357 23 Au 12.724721 6.592639 8.502798 24 S 11.130621 16.280534 4.515539 25 S 11.567821 15.982990 9.996907 26 Au 10.476351 7.008691 7.011617 27 S 14.379815 5.633985 9.971100 28 Au 12.827771 6.484131 5.658302 29 S 14.884912 5.912917 4.541553 30 S 16.385563 9.856661 9.542304 31 Au 8.397383 5.762178 8.349161 32 S 6.662264 4.516589 9.471039 33 S 7.251716 4.445616 4.033725 34 S 6.583676 15.193723 4.055364 35 Au 9.600738 8.394444 9.362291 36 S 9.928864 7.134628 11.420498 37 Au 10.876058 8.604117 4.650186 38 S 10.967648 7.290161 2.597490 39 Au 7.115568 13.488816 8.371861 40 Au 5.546722 9.307467 5.587663 41 S 4.023466 7.834955 4.433455 42 S 6.914939 15.582250 9.555358 43 Au 5.297779 6.425678 9.577208 44 Au 5.620223 6.118576 4.304857 45 Au 9.245486 15.814881 9.695432 46 Au 8.845048 15.764117 4.341871 47 Au 15.413522 7.721800 9.669154 48 Au 15.550885 8.154361 4.359263 49 Au 10.942123 5.238931 3.751908 50 S 10.981430 3.067085 4.668216 51 Au 11.053576 3.340617 6.997118 52 Au 10.597400 5.202717 10.259428 53 S 11.223662 3.132942 9.325108 54 Au 13.678393 13.176753 3.797485 55 S 15.542468 14.283614 4.721962 56 Au 15.228353 14.265911 7.046238 57 Au 13.816794 12.945825 10.273278 58 S 15.292350 14.546729 9.370814 59 Au 5.455816 11.592440 3.719438 60 S 3.552812 12.660354 4.612255 61 Au 3.695743 12.404957 6.936967 62 Au 5.490419 11.816736 10.205937 63 S 3.391288 12.329166 9.259401 64 Au 10.001764 9.989850 7.010013 65 C 3.847151 8.367622 2.680129 66 C 6.809171 3.060245 5.160266 67 C 2.563391 8.181790 8.643026 68 C 7.131864 4.260680 11.231686 69 C 3.088977 14.091681 9.679871 70 C 2.131005 11.580445 4.174729 71 C 8.197150 11.917556 1.864037 72 C 7.286763 9.739789 12.090525 73 C 6.445001 15.257229 11.303925 74 C 12.161636 17.322300 8.880318 75 C 11.705371 16.165566 2.771309 76 C 5.603977 16.255733 5.194918 77 C 12.583250 10.686873 1.868875 78 C 15.320051 16.059275 4.303966 79 C 16.978354 13.948129 9.796092 80 C 11.110081 12.426068 12.123548 81 C 16.371623 10.408303 11.295608 82 C 15.219958 4.430170 8.859352 83 C 14.530823 5.468242 2.792601 84 C 17.623381 10.680273 5.203930 85 C 9.284539 7.429869 1.878289 86 C 12.654754 2.404346 4.295484 87 C 9.858644 1.974432 9.737466 88 C 11.477270 7.799088 12.148101 89 H 3.276180 7.591704 2.154268 90 H 4.822641 8.511382 2.206037 91 H 3.293557 9.313356 2.669090 92 H 6.488408 3.423585 6.142829 93 H 7.705980 2.436308 5.268813 94 H 6.005484 2.483316 4.685670 95 H 1.847361 7.456400 9.049190 96 H 2.907776 7.861395 7.653663 97 H 2.094385 9.171673 8.569865 98 H 7.914396 3.493392 11.266670 99 H 6.241021 3.909541 11.767909 100 H 7.505711 5.184944 11.684948 101 H 2.981354 14.161230 10.769578 102 H 2.151143 14.395163 9.197586 103 H 3.909905 14.729237 9.333507 104 H 2.275440 10.564049 4.557676 105 H 2.039082 11.571758 3.080891 106 H 1.228551 12.021414 4.617886 107 H 7.589907 12.388934 1.081167 108 H 9.110530 11.490835 1.429460 109 H 8.469476 12.656552 2.625114 110 H 8.243895 9.441200 12.535644 111 H 7.009729 9.019032 11.314195 112 H 6.508317 9.785089 12.862231 113 H 7.066279 14.471325 11.745467 114 H 5.394383 14.945051 11.321164 115 H 6.567865 16.195364 11.860131 116 H 11.698994 17.252994 7.890208 117 H 13.249462 17.207569 8.794286 118 H 11.918884 18.285626 9.345733 119 H 11.330164 17.048058 2.237717 120 H 11.343637 15.250030 2.291263 121 H 12.801334 16.168321 2.772351 122 H 4.596706 15.822164 5.236681 123 H 5.565749 17.268714 4.775639 124 H 6.041483 16.275877 6.198513 125 H 13.281180 10.999306 1.082707 126 H 11.753146 10.118607 1.432837 127 H 13.095800 10.063266 2.608218 128 H 15.383907 16.157084 3.212757 129 H 16.138782 16.617680 4.775781 130 H 14.356826 16.434372 4.667868 131 H 17.703274 14.631082 9.333980 132 H 17.140431 12.928872 9.426628 133 H 17.080431 13.985974 10.888806 134 H 10.376678 11.748714 12.577538 135 H 10.620931 13.022226 11.346630 136 H 11.544701 13.082908 12.886354 137 H 16.638700 11.471185 11.319055 138 H 17.126055 9.818473 11.831556 139 H 15.387408 10.269147 11.754385 140 H 15.381267 4.849413 7.860852 141 H 14.568825 3.549103 8.794593 142 H 16.177840 4.155501 9.318800 143 H 14.064828 4.476675 2.781725 144 H 15.488111 5.440579 2.256299 145 H 13.858798 6.195750 2.325992 146 H 17.747424 11.766801 5.287528 147 H 18.514689 10.233739 4.746609 148 H 17.446563 10.247760 6.194299 149 H 9.191356 6.677125 1.086466 150 H 9.184148 8.438066 1.458471 151 H 8.509571 7.276500 2.636474 152 H 12.758038 2.338993 3.204804 153 H 12.720227 1.399971 4.733700 154 H 13.435242 3.047746 4.716801 155 H 9.802035 1.896347 10.830395 156 H 10.115834 0.996773 9.309983 157 H 8.903362 2.321056 9.327582 158 H 12.256228 7.921910 11.388421 159 H 11.812532 7.101779 12.925884 160 H 11.245692 8.775750 12.591252 ---------------------------------------------------------------------- Energy is -20.843269854 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.727 4.544 Dihedral: 7 39 9 40 -5.122 -5.496 Dihedral: 40 9 31 10 5.345 5.258 Dihedral: 10 31 23 28 -5.030 -5.341 Dihedral: 28 23 12 14 5.088 4.829 Dihedral: 14 12 6 13 -4.842 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 379 -18979.0256799 -0.0000209 0.000597 0.009821 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624526Ha -20.4421159Ha 1.47E-02 354.2m 1 Ef -18978.617578Ha -20.4351681Ha 1.15E-02 354.3m 2 Ef -18978.625389Ha -20.4429791Ha 2.53E-03 354.3m 3 Ef -18978.624678Ha -20.4422682Ha 1.23E-03 354.4m 4 Ef -18978.624572Ha -20.4421620Ha 8.45E-04 354.4m 5 Ef -18978.624534Ha -20.4421238Ha 5.85E-04 354.5m 6 Ef -18978.624532Ha -20.4421216Ha 9.16E-05 354.5m 7 Ef -18978.624553Ha -20.4421429Ha 3.88E-05 354.6m 8 Ef -18978.624557Ha -20.4421471Ha 1.82E-05 354.6m 9 Ef -18978.624559Ha -20.4421485Ha 1.06E-05 354.7m 10 Ef -18978.624560Ha -20.4421501Ha 4.36E-06 354.7m 11 Ef -18978.624561Ha -20.4421510Ha 2.02E-06 354.8m 12 Ef -18978.624561Ha -20.4421514Ha 8.83E-07 354.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17009Ha -4.628eV Energy of Lowest Unoccupied Molecular Orbital: -0.11762Ha -3.201eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.602507 20.999503 17.680971 0.000034 0.000054 -0.000024 df S 14.148888 21.594720 21.531258 -0.000203 0.000022 0.000266 df Au 15.838111 18.806834 8.780483 0.000293 0.000019 0.000093 df S 13.647813 19.911064 4.880429 -0.000325 -0.000347 0.000089 df Au 18.024268 24.244166 13.256291 -0.000041 -0.000369 -0.000147 df Au 21.832156 26.616371 16.073324 -0.001028 0.000009 -0.000003 df Au 13.676998 25.307277 10.444882 0.001150 0.000162 0.000174 df Au 14.668829 15.447447 13.182626 0.000054 -0.000247 -0.000232 df Au 10.706203 17.616315 15.936652 0.000880 -0.000661 -0.000210 df Au 16.047218 11.162337 10.399043 -0.000111 0.000913 0.000023 df Au 23.357061 22.541614 13.301795 0.000360 0.000073 0.000139 df Au 27.300541 20.284281 15.895623 -0.000031 0.000744 0.000201 df Au 21.971387 26.870702 10.702196 0.000748 0.000291 -0.000002 df Au 27.059151 20.279313 10.504076 -0.000025 -0.000747 -0.000111 df Au 13.521721 20.949179 13.207582 0.000194 0.000149 0.000244 df S 7.485015 15.757412 18.577078 0.000112 -0.000017 0.000031 df S 30.607311 19.638373 7.704035 0.000056 -0.000055 -0.000097 df Au 23.992727 16.966698 13.271953 0.000116 -0.000041 -0.000110 df Au 21.818819 19.761217 17.716956 0.000095 -0.000156 0.000163 df S 23.555543 21.544517 21.591815 -0.000269 0.000081 0.000088 df Au 20.393913 21.618381 8.827813 0.000020 -0.000069 -0.000067 df S 22.454136 23.059110 4.977285 0.000100 -0.000220 0.000096 df Au 24.044828 12.458785 16.065339 0.000449 0.000680 -0.000112 df S 21.035546 30.765703 8.530137 0.000053 -0.000140 0.000098 df S 21.856050 30.207377 18.888307 -0.000135 -0.000390 0.000264 df Au 19.797869 13.245595 13.249754 -0.000361 -0.000016 0.000095 df S 27.178309 10.649223 18.838308 0.000038 0.000109 0.000055 df Au 24.239251 12.251171 10.690904 -0.000642 -0.000738 0.000116 df S 28.129348 11.169162 8.585836 -0.000003 0.000158 0.000202 df S 30.966196 18.629210 18.030637 0.000239 0.000193 0.000372 df Au 15.868121 10.889538 15.777476 0.000559 -0.000712 -0.000260 df S 12.590564 8.533186 17.899556 -0.000009 0.000024 0.000251 df S 13.701077 8.400855 7.624267 0.000103 -0.000146 0.000046 df S 12.441484 28.712636 7.666930 -0.000335 0.000071 0.000235 df Au 18.142093 15.861288 17.692083 0.000236 -0.000071 -0.000054 df S 18.765829 13.482230 21.581001 0.000239 0.000210 0.000243 df Au 20.551459 16.260780 8.787140 -0.000242 0.000158 -0.000091 df S 20.723990 13.776486 4.909372 0.000111 -0.000093 -0.000196 df Au 13.448391 25.488749 15.822472 -0.001153 0.000121 -0.000124 df Au 10.480535 17.591155 10.559401 -0.000860 0.000644 0.000217 df S 7.603855 14.807837 8.375245 0.000014 -0.000207 -0.000184 df S 13.063195 29.444416 18.055615 0.000184 0.000098 -0.000087 df Au 10.010759 12.140353 18.097417 0.000039 0.000216 -0.000234 df Au 10.621032 11.563710 8.134521 -0.000169 -0.000012 0.000139 df Au 17.468613 29.888943 18.317442 -0.000003 0.000131 0.000047 df Au 16.717171 29.788974 8.205082 -0.000248 -0.000017 -0.000203 df Au 29.129178 14.594524 18.268657 -0.000021 -0.000073 -0.000155 df Au 29.389490 15.405314 8.241380 0.000001 0.000293 -0.000287 df Au 20.675497 9.899910 7.090861 -0.000079 -0.000159 0.000025 df S 20.749200 5.795678 8.821457 -0.000185 0.000092 -0.000061 df Au 20.888116 6.312559 13.221963 0.000034 0.000137 -0.000109 df Au 20.029320 9.831177 19.387494 -0.000081 -0.000165 0.000275 df S 21.212697 5.920423 17.620967 -0.000041 -0.000014 0.000038 df Au 25.845324 24.900143 7.178654 -0.000010 0.000046 0.000026 df S 29.371313 26.988135 8.924553 -0.000098 0.000098 -0.000060 df Au 28.776564 26.957848 13.315499 -0.000142 0.000155 0.000217 df Au 26.108275 24.464042 19.414527 -0.000207 -0.000109 0.000057 df S 28.895224 27.490761 17.708797 0.000055 0.000076 -0.000055 df Au 10.310030 21.908792 7.029965 0.000060 -0.000143 -0.000054 df S 6.714408 23.928217 8.715874 -0.000029 0.000148 -0.000002 df Au 6.984350 23.443607 13.108421 0.000090 0.000182 -0.000028 df Au 10.375864 22.329298 19.287160 0.000046 -0.000154 0.000183 df S 6.409341 23.295492 17.497840 -0.000118 -0.000039 -0.000039 df Au 18.900013 18.876807 13.247056 -0.000065 0.000001 0.000046 df C 7.270981 15.815772 5.063492 -0.000150 0.000050 -0.000561 df C 12.863644 5.783242 9.755030 0.000139 0.000265 -0.000422 df C 4.845988 15.456246 16.331216 0.000313 0.000071 0.000403 df C 13.476537 8.049735 21.225467 0.000001 0.000017 -0.000307 df C 5.834093 26.624948 18.295553 0.000025 -0.000130 0.000004 df C 4.027686 21.887870 7.887488 -0.000086 0.000000 -0.000062 df C 15.489761 22.521294 3.521880 -0.000065 0.000184 -0.000095 df C 13.770077 18.408021 22.846742 0.000057 -0.000033 -0.000021 df C 12.177272 28.830800 21.361164 -0.000191 0.000174 0.000240 df C 22.979109 32.736194 16.775402 0.000268 0.000380 -0.000207 df C 22.121706 30.547855 5.234271 -0.000095 -0.000044 0.000087 df C 10.593839 30.722006 9.822026 0.000009 -0.000126 -0.000494 df C 23.777688 20.196932 3.532437 -0.000026 -0.000010 -0.000048 df C 28.955674 30.342774 8.130337 0.000023 -0.000044 -0.000030 df C 32.082460 26.363208 18.514821 0.000071 -0.000132 -0.000001 df C 20.994662 23.479484 22.911684 -0.000066 0.000208 0.000155 df C 30.938919 19.671766 21.344579 0.000009 -0.000048 -0.000387 df C 28.764962 8.375842 16.735989 -0.000069 -0.000099 -0.000138 df C 27.461164 10.329985 5.278758 -0.000139 -0.000007 -0.000163 df C 33.300295 20.176306 9.840180 0.000009 -0.000071 -0.000129 df C 17.544333 14.043049 3.549862 -0.000088 -0.000160 -0.000039 df C 23.911682 4.542102 8.115500 -0.000029 0.000044 -0.000104 df C 18.634637 3.731223 18.401846 0.000046 0.000197 0.000134 df C 21.689232 14.740468 22.955269 -0.000341 -0.000191 -0.000175 df H 6.193395 14.349646 4.068934 -0.000026 0.000171 -0.000002 df H 9.113956 16.088897 4.167777 -0.000339 -0.000275 0.000210 df H 6.223470 17.602142 5.043463 0.000114 -0.000124 0.000192 df H 12.255469 6.469819 11.611723 0.000013 -0.000029 0.000414 df H 14.558709 4.604682 9.962768 0.000202 -0.000272 0.000071 df H 11.346168 4.692201 8.856262 -0.000005 -0.000128 -0.000190 df H 3.492912 14.085773 17.100040 -0.000136 0.000028 -0.000234 df H 5.496598 14.848666 14.462036 -0.000082 0.000098 -0.000189 df H 3.959927 17.326710 16.190370 -0.000099 0.000034 0.000002 df H 14.954596 6.598982 21.292691 -0.000021 -0.000213 0.000007 df H 11.791819 7.386451 22.236690 0.000028 -0.000087 -0.000016 df H 14.183103 9.795606 22.082805 0.000161 0.000148 0.000003 df H 5.631231 26.756125 20.355050 -0.000014 0.000086 -0.000138 df H 4.060727 27.197166 17.385511 0.000145 0.000000 -0.000026 df H 7.383810 27.832328 17.641547 0.000010 0.000110 0.000042 df H 4.302071 19.966794 8.609421 0.000114 -0.000053 0.000150 df H 3.854831 21.873686 5.820326 -0.000055 0.000044 -0.000151 df H 2.321524 22.718877 8.725264 -0.000194 -0.000077 0.000049 df H 14.341774 23.414325 2.044397 -0.000049 0.000062 0.000011 df H 17.213468 21.712286 2.698947 0.000286 -0.000082 -0.000068 df H 16.006475 23.915588 4.961401 0.000005 0.000157 0.000067 df H 15.578337 17.843342 23.688473 -0.000123 -0.000187 0.000057 df H 13.246624 17.045401 21.380137 0.000184 0.000180 -0.000012 df H 12.298849 18.492357 24.305107 0.000096 0.000048 -0.000121 df H 13.352782 27.346453 22.195219 0.000127 -0.000043 -0.000168 df H 10.192087 28.240197 21.393634 0.000017 -0.000043 -0.000138 df H 12.411182 30.604120 22.411630 0.000091 0.000082 0.000029 df H 22.106243 32.602531 14.903786 -0.000063 -0.000022 0.000258 df H 25.035010 32.519577 16.614801 -0.000069 -0.000064 -0.000054 df H 22.517857 34.556740 17.653094 0.000000 -0.000254 -0.000112 df H 21.415257 32.217079 4.226823 0.000301 0.000135 -0.000019 df H 21.437521 28.818167 4.326708 -0.000401 -0.000140 -0.000239 df H 24.193112 30.553775 5.238987 0.000193 0.000174 0.000088 df H 8.689627 29.903835 9.901087 -0.000064 -0.000338 -0.000109 df H 10.523564 32.636612 9.028406 0.000082 0.000234 0.000119 df H 11.420606 30.760209 11.719505 0.000001 -0.000084 0.000275 df H 25.099220 20.788574 2.049334 -0.000097 0.000008 0.000010 df H 22.209753 19.124990 2.704170 0.000422 0.000199 0.000152 df H 24.744304 19.017227 4.930146 -0.000287 0.000025 -0.000297 df H 29.076935 30.525916 6.068016 -0.000182 -0.000075 -0.000073 df H 30.502834 31.397739 9.021784 0.000102 0.000022 0.000203 df H 27.135850 31.053749 8.816121 0.000066 -0.000018 0.000062 df H 33.451534 27.654598 17.642097 0.000202 0.000095 -0.000273 df H 32.390416 24.437338 17.817148 0.000030 -0.000424 -0.000205 df H 32.272345 26.435888 20.579898 -0.000118 0.000020 0.000413 df H 19.610559 22.198310 23.770748 0.000187 0.000165 -0.000030 df H 20.067958 24.605424 21.444247 0.000224 -0.000125 0.000115 df H 21.817171 24.721296 24.352087 -0.000000 -0.000114 -0.000368 df H 31.444276 21.680053 21.389521 -0.000067 -0.000032 -0.000041 df H 32.365588 18.558807 22.357439 -0.000109 0.000076 -0.000281 df H 29.079367 19.408330 22.212103 0.000039 0.000123 0.000077 df H 29.071468 9.169163 14.849638 -0.000082 -0.000119 0.000270 df H 27.533467 6.711455 16.612379 0.000186 -0.000087 0.000025 df H 30.575291 7.855051 17.603114 -0.000084 -0.000071 0.000053 df H 26.581175 8.456053 5.258019 0.000053 -0.000048 0.000224 df H 29.271381 10.278379 4.268207 -0.000052 0.000300 0.000060 df H 26.192185 11.706148 4.399007 0.000064 0.000123 0.000255 df H 33.534096 22.229848 10.001450 0.000005 -0.000243 -0.000062 df H 34.985684 19.333795 8.975725 -0.000175 0.000216 0.000123 df H 32.967634 19.355638 11.711122 0.000013 0.000040 -0.000089 df H 17.366348 12.622364 2.051867 -0.000065 0.000089 0.000293 df H 17.356010 15.949236 2.758416 0.000099 -0.000130 0.000127 df H 16.079222 13.753642 4.982148 -0.000053 -0.000068 -0.000154 df H 24.105854 4.419958 6.053906 0.000282 0.000133 -0.000218 df H 24.033842 2.643493 8.943145 -0.000076 -0.000266 0.000115 df H 25.387005 5.757548 8.912330 0.000063 0.000151 0.000048 df H 18.528114 3.584182 20.467322 -0.000227 0.000122 -0.000046 df H 19.119732 1.883320 17.594369 0.000130 0.000069 0.000014 df H 16.828006 4.384601 17.628552 -0.000193 -0.000094 0.000138 df H 23.162421 14.973418 21.520698 0.000036 0.000077 -0.000087 df H 22.323423 13.424154 24.426296 0.000084 -0.000153 0.000186 df H 21.250407 16.586455 23.792027 0.000032 0.000013 0.000110 df binding energy -20.8432917Ha -567.17507eV -13079.624kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5091779Ha Electrostatic = 3.4245922Ha Exchange-correlation = 7.3365121Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011402Ha ===================== Total DFT-D energy = -18979.0257017Ha Total Energy Binding E Time Iter Ef -18979.025702Ha -20.8432917Ha 355.0m 14 Df binding energy extrapolated to T=0K -20.8432917 Ha -567.17507 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 380 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.785669 11.112458 9.356367 2 S 7.487269 11.427434 11.393851 3 Au 8.381167 9.952148 4.646432 4 S 7.222112 10.536481 2.582612 5 Au 9.538032 12.829460 7.014927 6 Au 11.553079 14.084777 8.505637 7 Au 7.237556 13.392034 5.527194 8 Au 7.762410 8.174437 6.975945 9 Au 5.665479 9.322152 8.433313 10 Au 8.491822 5.906854 5.502937 11 Au 12.360024 11.928508 7.039007 12 Au 14.446824 10.733979 8.411601 13 Au 11.626757 14.219363 5.663358 14 Au 14.319086 10.731350 5.558518 15 Au 7.155387 11.085828 6.989151 16 S 3.960900 8.338463 9.830566 17 S 16.196691 10.392180 4.076800 18 Au 12.696404 8.978390 7.023215 19 Au 11.546022 10.457186 9.375410 20 S 12.465057 11.400867 11.425896 21 Au 10.791994 11.439955 4.671478 22 S 11.882217 12.202355 2.633866 23 Au 12.723975 6.592905 8.501411 24 S 11.131531 16.280509 4.513954 25 S 11.565724 15.985056 9.995262 26 Au 10.476581 7.009267 7.011468 27 S 14.382142 5.635326 9.968803 28 Au 12.826859 6.483041 5.657383 29 S 14.885410 5.910466 4.543429 30 S 16.386605 9.858153 9.541402 31 Au 8.397048 5.762495 8.349081 32 S 6.662640 4.515568 9.472037 33 S 7.250298 4.445541 4.034589 34 S 6.583750 15.194073 4.057165 35 Au 9.600382 8.393432 9.362247 36 S 9.930449 7.134489 11.420174 37 Au 10.875364 8.604834 4.649954 38 S 10.966663 7.290203 2.597928 39 Au 7.116582 13.488065 8.372892 40 Au 5.546060 9.308838 5.587794 41 S 4.023787 7.835970 4.431989 42 S 6.912745 15.581314 9.554620 43 Au 5.297466 6.424398 9.576741 44 Au 5.620408 6.119252 4.304603 45 Au 9.243992 15.816547 9.693173 46 Au 8.846346 15.763646 4.341943 47 Au 15.414497 7.723090 9.667357 48 Au 15.552248 8.152141 4.361150 49 Au 10.941002 5.238807 3.752322 50 S 10.980004 3.066941 4.668114 51 Au 11.053515 3.340462 6.996761 52 Au 10.599059 5.202435 10.259420 53 S 11.225276 3.132953 9.324614 54 Au 13.676757 13.176588 3.798780 55 S 15.542629 14.281506 4.722670 56 Au 15.227902 14.265479 7.046259 57 Au 13.815904 12.945813 10.273725 58 S 15.290694 14.547484 9.371092 59 Au 5.455833 11.593634 3.720097 60 S 3.553112 12.662267 4.612242 61 Au 3.695959 12.405822 6.936677 62 Au 5.490671 11.816156 10.206325 63 S 3.391677 12.327443 9.259458 64 Au 10.001456 9.989176 7.010040 65 C 3.847637 8.369346 2.679484 66 C 6.807147 3.060360 5.162140 67 C 2.564386 8.179093 8.642107 68 C 7.131477 4.259736 11.232033 69 C 3.087269 14.089316 9.681590 70 C 2.131359 11.582562 4.173879 71 C 8.196829 11.917755 1.863699 72 C 7.286811 9.741105 12.089975 73 C 6.443935 15.256602 11.303841 74 C 12.160021 17.323248 8.877161 75 C 11.706303 16.165229 2.769857 76 C 5.606018 16.257386 5.197592 77 C 12.582611 10.687756 1.869285 78 C 15.322683 16.056705 4.302389 79 C 16.977307 13.950809 9.797621 80 C 11.109897 12.424808 12.124341 81 C 16.372171 10.409850 11.295065 82 C 15.221762 4.432305 8.856304 83 C 14.531822 5.466393 2.793399 84 C 17.621757 10.676841 5.207199 85 C 9.284061 7.431262 1.878506 86 C 12.653517 2.403577 4.294538 87 C 9.861025 1.974478 9.737838 88 C 11.477447 7.800320 12.147405 89 H 3.277403 7.593506 2.153187 90 H 4.822898 8.513878 2.205493 91 H 3.293318 9.314652 2.668886 92 H 6.485315 3.423681 6.144659 93 H 7.704137 2.436693 5.272070 94 H 6.004133 2.483006 4.686532 95 H 1.848369 7.453870 9.048951 96 H 2.908674 7.857576 7.652980 97 H 2.095503 9.168900 8.567575 98 H 7.913631 3.492031 11.267607 99 H 6.239962 3.908742 11.767150 100 H 7.505375 5.183612 11.685717 101 H 2.979919 14.158731 10.771429 102 H 2.148844 14.392120 9.200016 103 H 3.907344 14.728234 9.335504 104 H 2.276558 10.565973 4.555910 105 H 2.039889 11.575056 3.079984 106 H 1.228497 12.022312 4.617211 107 H 7.589340 12.390327 1.081849 108 H 9.108975 11.489647 1.428221 109 H 8.470262 12.655584 2.625460 110 H 8.243701 9.442290 12.535400 111 H 7.009811 9.020038 11.313881 112 H 6.508271 9.785734 12.861709 113 H 7.065988 14.471120 11.745204 114 H 5.393420 14.944069 11.321023 115 H 6.567715 16.195003 11.859724 116 H 11.698120 17.252516 7.886744 117 H 13.247957 17.208619 8.792174 118 H 11.915937 18.286639 9.341615 119 H 11.332466 17.048544 2.236739 120 H 11.344248 15.249917 2.289595 121 H 12.802443 16.168361 2.772352 122 H 4.598352 15.824428 5.239430 123 H 5.568830 17.270551 4.777627 124 H 6.043524 16.277602 6.201695 125 H 13.281935 11.000840 1.084461 126 H 11.752895 10.120509 1.430985 127 H 13.094122 10.063483 2.608921 128 H 15.386851 16.153619 3.211056 129 H 16.141405 16.614968 4.774123 130 H 14.359674 16.432936 4.665291 131 H 17.701789 14.634183 9.335796 132 H 17.140270 12.931682 9.428429 133 H 17.077790 13.989269 10.890413 134 H 10.377461 11.746840 12.578938 135 H 10.619506 13.020630 11.347807 136 H 11.545150 13.081947 12.886570 137 H 16.639595 11.472590 11.318847 138 H 17.127132 9.820898 11.831047 139 H 15.388139 10.270446 11.754139 140 H 15.383958 4.852112 7.858090 141 H 14.570083 3.551549 8.790892 142 H 16.179747 4.156714 9.315167 143 H 14.066152 4.474750 2.782424 144 H 15.489748 5.439084 2.258638 145 H 13.860307 6.194627 2.327854 146 H 17.745479 11.763529 5.292539 147 H 18.513627 10.231004 4.749749 148 H 17.445721 10.242563 6.197259 149 H 9.189876 6.679467 1.085801 150 H 9.184405 8.439972 1.459691 151 H 8.508758 7.278114 2.636439 152 H 12.756269 2.338941 3.203589 153 H 12.718161 1.398876 4.732508 154 H 13.434225 3.046763 4.716202 155 H 9.804656 1.896668 10.830840 156 H 10.117726 0.996610 9.310539 157 H 8.904997 2.320231 9.328628 158 H 12.257026 7.923592 11.388263 159 H 11.813047 7.103756 12.925839 160 H 11.245231 8.777174 12.590198 ---------------------------------------------------------------------- Energy is -20.843291650 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.726 4.544 Dihedral: 7 39 9 40 -5.114 -5.496 Dihedral: 40 9 31 10 5.348 5.258 Dihedral: 10 31 23 28 -5.052 -5.341 Dihedral: 28 23 12 14 5.108 4.829 Dihedral: 14 12 6 13 -4.869 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 380 -18979.0257017 -0.0000218 0.000561 0.008031 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624536Ha -20.4421263Ha 1.47E-02 355.1m 1 Ef -18978.617584Ha -20.4351739Ha 1.15E-02 355.2m 2 Ef -18978.625396Ha -20.4429863Ha 2.53E-03 355.2m 3 Ef -18978.624683Ha -20.4422731Ha 1.23E-03 355.3m 4 Ef -18978.624577Ha -20.4421671Ha 8.44E-04 355.3m 5 Ef -18978.624539Ha -20.4421292Ha 5.84E-04 355.4m 6 Ef -18978.624537Ha -20.4421270Ha 9.16E-05 355.4m 7 Ef -18978.624558Ha -20.4421483Ha 3.88E-05 355.5m 8 Ef -18978.624563Ha -20.4421526Ha 1.82E-05 355.5m 9 Ef -18978.624564Ha -20.4421540Ha 1.06E-05 355.6m 10 Ef -18978.624566Ha -20.4421556Ha 4.22E-06 355.6m 11 Ef -18978.624567Ha -20.4421565Ha 1.93E-06 355.7m 12 Ef -18978.624567Ha -20.4421569Ha 8.67E-07 355.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17005Ha -4.627eV Energy of Lowest Unoccupied Molecular Orbital: -0.11761Ha -3.200eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.602377 20.999376 17.681651 -0.000063 0.000113 0.000086 df S 14.150698 21.596001 21.531118 -0.000048 -0.000177 0.000310 df Au 15.835432 18.804749 8.779102 0.000248 -0.000000 0.000054 df S 13.646184 19.911271 4.879055 -0.000212 -0.000307 0.000026 df Au 18.025035 24.244325 13.258063 -0.000018 -0.000336 -0.000114 df Au 21.833554 26.615901 16.073897 -0.001028 -0.000027 -0.000009 df Au 13.677150 25.307998 10.447118 0.001127 0.000158 0.000196 df Au 14.667956 15.447937 13.183068 0.000032 -0.000195 -0.000176 df Au 10.705096 17.616203 15.936345 0.000823 -0.000709 -0.000182 df Au 16.047907 11.162744 10.397861 -0.000117 0.000875 -0.000090 df Au 23.356111 22.540801 13.300569 0.000329 0.000025 0.000099 df Au 27.301389 20.284858 15.894595 0.000029 0.000717 0.000205 df Au 21.970489 26.872172 10.702388 0.000737 0.000349 -0.000045 df Au 27.058662 20.277333 10.504500 -0.000070 -0.000763 -0.000016 df Au 13.521848 20.949072 13.206673 0.000168 0.000190 0.000144 df S 7.486169 15.755170 18.576385 0.000215 -0.000028 0.000064 df S 30.608362 19.633072 7.706178 0.000247 -0.000194 -0.000056 df Au 23.992808 16.965603 13.271584 0.000116 -0.000109 -0.000096 df Au 21.819635 19.759474 17.715986 0.000151 -0.000164 0.000142 df S 23.555719 21.543028 21.591599 -0.000211 0.000049 0.000099 df Au 20.389584 21.619405 8.829016 -0.000030 -0.000072 0.000011 df S 22.450722 23.060306 4.977985 0.000021 -0.000195 0.000055 df Au 24.044219 12.458808 16.062836 0.000277 0.000777 -0.000315 df S 21.037304 30.766237 8.527944 0.000054 -0.000175 -0.000014 df S 21.852726 30.210671 18.885555 -0.000130 -0.000232 0.000247 df Au 19.798982 13.246380 13.249360 -0.000098 0.000045 0.000150 df S 27.181256 10.651438 18.835325 0.000157 0.000055 0.000032 df Au 24.238472 12.249511 10.689443 -0.000731 -0.000751 0.000127 df S 28.130636 11.165149 8.588643 0.000079 0.000136 0.000271 df S 30.967640 18.631003 18.028692 0.000224 0.000097 0.000116 df Au 15.867030 10.890403 15.777360 0.000508 -0.000686 -0.000253 df S 12.591087 8.531376 17.900571 -0.000027 -0.000027 0.000452 df S 13.698796 8.401343 7.625024 0.000037 0.000105 -0.000089 df S 12.442371 28.712596 7.669670 -0.000406 -0.000067 0.000118 df Au 18.140438 15.859747 17.691913 0.000210 -0.000152 -0.000014 df S 18.767609 13.481347 21.579896 0.000316 0.000222 0.000217 df Au 20.550944 16.261987 8.787030 -0.000224 0.000152 -0.000115 df S 20.722701 13.776990 4.910691 -0.000022 -0.000058 -0.000134 df Au 13.450484 25.486968 15.824352 -0.001090 0.000121 -0.000080 df Au 10.479300 17.593298 10.559472 -0.000849 0.000692 0.000235 df S 7.603978 14.809405 8.374021 -0.000039 -0.000140 -0.000358 df S 13.059010 29.442707 18.054100 -0.000011 0.000025 -0.000118 df Au 10.009853 12.137765 18.097306 -0.000059 0.000263 -0.000264 df Au 10.621491 11.564731 8.134194 -0.000029 -0.000125 0.000122 df Au 17.466059 29.891479 18.313977 0.000183 0.000177 0.000046 df Au 16.719928 29.788387 8.205410 -0.000064 0.000013 -0.000169 df Au 29.130381 14.596590 18.266350 -0.000052 -0.000120 -0.000158 df Au 29.392407 15.401437 8.244300 0.000102 0.000473 -0.000282 df Au 20.674058 9.899951 7.091594 -0.000050 -0.000156 0.000054 df S 20.746816 5.795348 8.821662 -0.000261 0.000113 -0.000023 df Au 20.888577 6.311499 13.221813 0.000042 0.000116 -0.000107 df Au 20.032234 9.830647 19.386881 -0.000054 -0.000165 0.000297 df S 21.215776 5.919965 17.620327 -0.000103 -0.000036 0.000059 df Au 25.842400 24.900166 7.180360 -0.000059 0.000097 0.000045 df S 29.371558 26.984547 8.925436 -0.000107 0.000176 0.000105 df Au 28.776017 26.956643 13.314856 -0.000124 0.000128 0.000018 df Au 26.107541 24.463857 19.415238 -0.000208 -0.000099 0.000080 df S 28.892513 27.491828 17.708899 0.000021 0.000031 0.000029 df Au 10.309883 21.910683 7.030644 -0.000009 -0.000107 0.000004 df S 6.715210 23.931009 8.716280 -0.000003 0.000063 -0.000038 df Au 6.984730 23.444502 13.108337 0.000087 0.000203 -0.000116 df Au 10.376246 22.329097 19.287882 -0.000037 -0.000166 0.000172 df S 6.410099 23.292717 17.498301 -0.000008 -0.000084 -0.000003 df Au 18.899429 18.875872 13.246946 -0.000019 -0.000042 0.000016 df C 7.271733 15.818239 5.063921 -0.000126 -0.000097 -0.000294 df C 12.860462 5.782982 9.757104 0.000115 0.000086 -0.000158 df C 4.846864 15.452051 16.330419 0.000269 0.000069 0.000187 df C 13.476075 8.048027 21.225950 -0.000007 0.000138 -0.000266 df C 5.831104 26.621149 18.298241 -0.000013 -0.000150 -0.000064 df C 4.028486 21.891692 7.886480 -0.000162 0.000030 0.000014 df C 15.488884 22.520702 3.520958 0.000095 0.000200 -0.000138 df C 13.770127 18.411029 22.845850 0.000071 0.000291 -0.000158 df C 12.175191 28.829534 21.360151 -0.000204 0.000023 0.000174 df C 22.976552 32.737442 16.772007 0.000157 0.000261 -0.000152 df C 22.123845 30.547697 5.232590 -0.000223 -0.000186 -0.000053 df C 10.596680 30.724748 9.825376 0.000053 -0.000142 -0.000200 df C 23.776556 20.198702 3.533021 0.000031 0.000016 0.000016 df C 28.959739 30.338452 8.127848 0.000092 -0.000050 0.000029 df C 32.080780 26.368332 18.517041 0.000298 -0.000109 0.000005 df C 20.994524 23.477107 22.913059 -0.000040 0.000125 0.000119 df C 30.940074 19.674162 21.344016 -0.000110 -0.000023 -0.000176 df C 28.767451 8.379221 16.732791 -0.000190 0.000000 0.000076 df C 27.462877 10.327042 5.280363 -0.000211 0.000019 -0.000440 df C 33.298049 20.171422 9.844068 -0.000413 -0.000073 -0.000243 df C 17.544387 14.045291 3.549999 0.000069 -0.000139 0.000054 df C 23.909156 4.540707 8.114210 0.000110 -0.000023 -0.000096 df C 18.638803 3.730807 18.402303 0.000203 0.000226 0.000063 df C 21.689288 14.742254 22.954260 -0.000381 -0.000232 -0.000206 df H 6.195796 14.352254 4.067339 -0.000022 0.000207 -0.000019 df H 9.114360 16.094026 4.167853 -0.000303 -0.000250 0.000151 df H 6.222130 17.603618 5.043767 0.000075 -0.000076 0.000170 df H 12.250277 6.469597 11.612850 0.000048 -0.000084 0.000363 df H 14.555976 4.605755 9.966605 0.000156 -0.000237 0.000080 df H 11.344573 4.691696 8.855869 -0.000018 -0.000118 -0.000252 df H 3.494323 14.082583 17.102000 -0.000107 -0.000014 -0.000184 df H 5.497222 14.842053 14.462379 -0.000127 0.000141 -0.000080 df H 3.962051 17.322738 16.187559 -0.000025 0.000002 0.000014 df H 14.953706 6.596788 21.293487 -0.000005 -0.000212 -0.000011 df H 11.790102 7.384962 22.234867 0.000024 -0.000071 -0.000125 df H 14.182635 9.793233 22.083750 0.000132 0.000037 -0.000058 df H 5.629306 26.752177 20.358127 -0.000029 0.000141 -0.000056 df H 4.056474 27.192043 17.389711 0.000109 0.000008 -0.000003 df H 7.379601 27.830001 17.643878 0.000051 0.000095 0.000044 df H 4.303555 19.970396 8.606819 0.000129 0.000036 0.000125 df H 3.856682 21.879166 5.819328 -0.000030 0.000055 -0.000114 df H 2.321779 22.720992 8.724089 -0.000137 -0.000152 -0.000007 df H 14.340547 23.415491 2.044975 -0.000038 0.000050 0.000047 df H 17.210571 21.710166 2.696799 0.000107 -0.000066 0.000010 df H 16.006903 23.913177 4.961317 -0.000060 0.000067 0.000026 df H 15.578210 17.846254 23.687988 -0.000112 -0.000131 0.000052 df H 13.246408 17.047568 21.379757 0.000135 0.000117 -0.000044 df H 12.298710 18.494142 24.304432 0.000051 -0.000010 -0.000081 df H 13.351469 27.345855 22.194236 0.000142 -0.000004 -0.000150 df H 10.189835 28.239022 21.392955 -0.000045 -0.000063 -0.000197 df H 12.410585 30.603340 22.410291 0.000168 0.000189 0.000097 df H 22.105307 32.603393 14.899492 -0.000061 -0.000009 0.000203 df H 25.032938 32.521055 16.612722 0.000042 -0.000092 -0.000073 df H 22.514109 34.558062 17.649327 -0.000045 -0.000233 -0.000042 df H 21.418525 32.217748 4.225915 0.000345 0.000155 0.000046 df H 21.440077 28.818072 4.325428 -0.000380 -0.000070 -0.000149 df H 24.195296 30.554518 5.239486 0.000210 0.000227 0.000153 df H 8.692078 29.907315 9.904505 -0.000079 -0.000368 -0.000134 df H 10.527543 32.638491 9.028660 0.000085 0.000330 0.000014 df H 11.423120 30.764339 11.722768 -0.000069 -0.000062 0.000249 df H 25.100590 20.791523 2.052093 -0.000008 0.000034 -0.000072 df H 22.208675 19.128658 2.700770 0.000220 0.000171 0.000049 df H 24.741840 19.018065 4.931483 -0.000157 -0.000025 -0.000192 df H 29.081644 30.520620 6.065438 -0.000188 -0.000020 -0.000077 df H 30.506847 31.393257 9.018723 0.000006 -0.000025 0.000132 df H 27.140250 31.050936 8.812250 0.000127 -0.000082 0.000037 df H 33.449173 27.660328 17.645750 0.000091 -0.000066 -0.000155 df H 32.390488 24.443136 17.819840 -0.000020 -0.000253 -0.000161 df H 32.268450 26.441495 20.581747 -0.000149 0.000031 0.000232 df H 19.611251 22.194946 23.772745 0.000110 0.000088 0.000005 df H 20.066029 24.603523 21.446444 0.000118 -0.000035 0.000021 df H 21.818166 24.719022 24.353470 0.000097 -0.000005 -0.000255 df H 31.446452 21.682124 21.388857 0.000007 -0.000077 -0.000000 df H 32.367595 18.562548 22.356939 -0.000095 0.000183 -0.000273 df H 29.080648 19.410456 22.211385 0.000066 0.000119 0.000066 df H 29.075273 9.172568 14.846130 0.000009 -0.000075 0.000132 df H 27.534839 6.715388 16.608841 0.000094 -0.000122 0.000051 df H 30.578284 7.857228 17.598757 0.000017 -0.000078 0.000017 df H 26.583527 8.452987 5.259509 0.000101 -0.000017 0.000245 df H 29.273645 10.275580 4.271405 -0.000099 0.000271 0.000162 df H 26.193873 11.703706 4.402216 0.000099 0.000082 0.000354 df H 33.530993 22.225503 10.007955 0.000017 -0.000023 -0.000037 df H 34.984267 19.329943 8.978583 -0.000058 0.000054 0.000009 df H 32.967293 19.347607 11.714447 0.000066 -0.000055 0.000045 df H 17.365674 12.626035 2.050079 -0.000104 0.000004 0.000168 df H 17.356654 15.952411 2.760136 0.000080 -0.000067 0.000102 df H 16.078647 13.755477 4.981785 -0.000069 -0.000059 -0.000099 df H 24.101719 4.418994 6.052458 0.000246 0.000139 -0.000223 df H 24.030286 2.642068 8.941535 -0.000104 -0.000225 0.000101 df H 25.384752 5.755810 8.910944 0.000045 0.000162 0.000059 df H 18.533525 3.583988 20.467941 -0.000218 0.000134 -0.000024 df H 19.122144 1.882516 17.594739 0.000072 0.000071 0.000022 df H 16.831314 4.383887 17.630405 -0.000231 -0.000111 0.000123 df H 23.163269 14.975909 21.520629 0.000044 0.000080 -0.000068 df H 22.323729 13.427199 24.426093 0.000065 -0.000112 0.000154 df H 21.248707 16.588120 23.790439 0.000034 0.000020 0.000124 df binding energy -20.8433123Ha -567.17563eV -13079.637kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5055801Ha Electrostatic = 3.4207786Ha Exchange-correlation = 7.3367224Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011554Ha ===================== Total DFT-D energy = -18979.0257224Ha Total Energy Binding E Time Iter Ef -18979.025722Ha -20.8433123Ha 356.0m 14 Df binding energy extrapolated to T=0K -20.8433123 Ha -567.17563 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 381 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.785600 11.112391 9.356727 2 S 7.488227 11.428111 11.393777 3 Au 8.379750 9.951045 4.645701 4 S 7.221250 10.536591 2.581884 5 Au 9.538438 12.829544 7.015865 6 Au 11.553819 14.084528 8.505940 7 Au 7.237636 13.392416 5.528377 8 Au 7.761948 8.174696 6.976179 9 Au 5.664893 9.322093 8.433151 10 Au 8.492186 5.907070 5.502311 11 Au 12.359522 11.928078 7.038358 12 Au 14.447273 10.734285 8.411057 13 Au 11.626282 14.220141 5.663460 14 Au 14.318828 10.730303 5.558742 15 Au 7.155454 11.085772 6.988670 16 S 3.961510 8.337277 9.830199 17 S 16.197247 10.389374 4.077934 18 Au 12.696447 8.977811 7.023020 19 Au 11.546454 10.456263 9.374896 20 S 12.465150 11.400080 11.425782 21 Au 10.789703 11.440497 4.672114 22 S 11.880411 12.202988 2.634236 23 Au 12.723653 6.592917 8.500087 24 S 11.132462 16.280792 4.512794 25 S 11.563965 15.986799 9.993806 26 Au 10.477170 7.009683 7.011259 27 S 14.383701 5.636498 9.967225 28 Au 12.826447 6.482162 5.656609 29 S 14.886092 5.908342 4.544914 30 S 16.387369 9.859102 9.540373 31 Au 8.396471 5.762953 8.349019 32 S 6.662916 4.514610 9.472574 33 S 7.249090 4.445799 4.034989 34 S 6.584219 15.194051 4.058615 35 Au 9.599506 8.392616 9.362157 36 S 9.931391 7.134022 11.419589 37 Au 10.875091 8.605473 4.649896 38 S 10.965981 7.290469 2.598626 39 Au 7.117690 13.487123 8.373887 40 Au 5.545407 9.309973 5.587832 41 S 4.023852 7.836800 4.431341 42 S 6.910531 15.580410 9.553818 43 Au 5.296986 6.423028 9.576682 44 Au 5.620651 6.119792 4.304430 45 Au 9.242640 15.817889 9.691339 46 Au 8.847805 15.763335 4.342116 47 Au 15.415134 7.724183 9.666136 48 Au 15.553792 8.150089 4.362695 49 Au 10.940240 5.238828 3.752710 50 S 10.978742 3.066766 4.668223 51 Au 11.053759 3.339901 6.996682 52 Au 10.600602 5.202155 10.259096 53 S 11.226905 3.132711 9.324276 54 Au 13.675209 13.176600 3.799683 55 S 15.542759 14.279607 4.723137 56 Au 15.227612 14.264841 7.045918 57 Au 13.815516 12.945716 10.274102 58 S 15.289259 14.548049 9.371146 59 Au 5.455755 11.594634 3.720457 60 S 3.553536 12.663745 4.612456 61 Au 3.696160 12.406296 6.936633 62 Au 5.490873 11.816049 10.206708 63 S 3.392078 12.325975 9.259702 64 Au 10.001147 9.988681 7.009982 65 C 3.848036 8.370651 2.679712 66 C 6.805464 3.060222 5.163237 67 C 2.564850 8.176873 8.641686 68 C 7.131232 4.258832 11.232289 69 C 3.085687 14.087305 9.683012 70 C 2.131783 11.584585 4.173345 71 C 8.196364 11.917442 1.863211 72 C 7.286837 9.742697 12.089503 73 C 6.442834 15.255932 11.303305 74 C 12.158668 17.323908 8.875364 75 C 11.707434 16.165145 2.768967 76 C 5.607522 16.258837 5.199365 77 C 12.582011 10.688693 1.869594 78 C 15.324834 16.054417 4.301072 79 C 16.976418 13.953520 9.798796 80 C 11.109824 12.423550 12.125069 81 C 16.372782 10.411118 11.294767 82 C 15.223079 4.434093 8.854612 83 C 14.532728 5.464835 2.794248 84 C 17.620568 10.674257 5.209256 85 C 9.284090 7.432448 1.878578 86 C 12.652180 2.402839 4.293855 87 C 9.863230 1.974258 9.738079 88 C 11.477477 7.801265 12.146871 89 H 3.278674 7.594886 2.152343 90 H 4.823112 8.516592 2.205533 91 H 3.292610 9.315434 2.669046 92 H 6.482567 3.423563 6.145256 93 H 7.702691 2.437261 5.274100 94 H 6.003290 2.482739 4.686324 95 H 1.849116 7.452182 9.049988 96 H 2.909005 7.854076 7.653161 97 H 2.096627 9.166798 8.566087 98 H 7.913161 3.490870 11.268028 99 H 6.239053 3.907954 11.766185 100 H 7.505127 5.182356 11.686217 101 H 2.978901 14.156642 10.773057 102 H 2.146594 14.389410 9.202239 103 H 3.905117 14.727002 9.336738 104 H 2.277343 10.567878 4.554532 105 H 2.040868 11.577956 3.079456 106 H 1.228633 12.023431 4.616589 107 H 7.588691 12.390944 1.082154 108 H 9.107442 11.488525 1.427085 109 H 8.470488 12.654309 2.625416 110 H 8.243634 9.443831 12.535143 111 H 7.009697 9.021185 11.313680 112 H 6.508197 9.786679 12.861351 113 H 7.065293 14.470803 11.744684 114 H 5.392228 14.943447 11.320664 115 H 6.567399 16.194590 11.859015 116 H 11.697625 17.252972 7.884472 117 H 13.246860 17.209401 8.791074 118 H 11.913953 18.287339 9.339622 119 H 11.334195 17.048898 2.236258 120 H 11.345600 15.249867 2.288918 121 H 12.803599 16.168755 2.772617 122 H 4.599650 15.826269 5.241238 123 H 5.570936 17.271545 4.777761 124 H 6.044855 16.279787 6.203422 125 H 13.282660 11.002400 1.085921 126 H 11.752325 10.122450 1.429186 127 H 13.092818 10.063927 2.609628 128 H 15.389343 16.150817 3.209691 129 H 16.143528 16.612596 4.772503 130 H 14.362002 16.431448 4.663242 131 H 17.700540 14.637215 9.337729 132 H 17.140308 12.934751 9.429853 133 H 17.075728 13.992237 10.891391 134 H 10.377827 11.745060 12.579995 135 H 10.618485 13.019624 11.348970 136 H 11.545676 13.080743 12.887302 137 H 16.640746 11.473686 11.318496 138 H 17.128194 9.822878 11.830783 139 H 15.388816 10.271571 11.753759 140 H 15.385972 4.853914 7.856234 141 H 14.570809 3.553630 8.789020 142 H 16.181331 4.157866 9.312861 143 H 14.067397 4.473128 2.783212 144 H 15.490946 5.437603 2.260330 145 H 13.861201 6.193334 2.329552 146 H 17.743837 11.761230 5.295982 147 H 18.512877 10.228965 4.751261 148 H 17.445540 10.238313 6.199019 149 H 9.189519 6.681410 1.084855 150 H 9.184746 8.441652 1.460601 151 H 8.508454 7.279085 2.636247 152 H 12.754080 2.338431 3.202823 153 H 12.716280 1.398122 4.731657 154 H 13.433032 3.045844 4.715468 155 H 9.807519 1.896565 10.831168 156 H 10.119003 0.996185 9.310735 157 H 8.906748 2.319853 9.329609 158 H 12.257474 7.924910 11.388226 159 H 11.813208 7.105368 12.925732 160 H 11.244331 8.778055 12.589358 ---------------------------------------------------------------------- Energy is -20.843312322 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.721 4.544 Dihedral: 7 39 9 40 -5.096 -5.496 Dihedral: 40 9 31 10 5.346 5.258 Dihedral: 10 31 23 28 -5.061 -5.341 Dihedral: 28 23 12 14 5.117 4.829 Dihedral: 14 12 6 13 -4.893 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 381 -18979.0257224 -0.0000207 0.000473 0.009619 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624550Ha -20.4421400Ha 1.47E-02 356.1m 1 Ef -18978.617579Ha -20.4351685Ha 1.15E-02 356.1m 2 Ef -18978.625393Ha -20.4429832Ha 2.53E-03 356.2m 3 Ef -18978.624682Ha -20.4422717Ha 1.23E-03 356.2m 4 Ef -18978.624576Ha -20.4421655Ha 8.45E-04 356.3m 5 Ef -18978.624537Ha -20.4421272Ha 5.84E-04 356.3m 6 Ef -18978.624535Ha -20.4421248Ha 9.16E-05 356.4m 7 Ef -18978.624556Ha -20.4421461Ha 3.88E-05 356.4m 8 Ef -18978.624560Ha -20.4421503Ha 1.82E-05 356.5m 9 Ef -18978.624562Ha -20.4421517Ha 1.06E-05 356.5m 10 Ef -18978.624563Ha -20.4421532Ha 4.74E-06 356.6m 11 Ef -18978.624564Ha -20.4421541Ha 2.18E-06 356.6m 12 Ef -18978.624565Ha -20.4421546Ha 9.21E-07 356.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17002Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11761Ha -3.200eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.602024 20.998687 17.681725 -0.000129 0.000143 0.000191 df S 14.152208 21.595801 21.530428 0.000128 -0.000292 0.000306 df Au 15.832865 18.802986 8.777584 0.000163 -0.000023 0.000013 df S 13.645834 19.912865 4.877485 0.000001 -0.000150 -0.000076 df Au 18.025305 24.244697 13.259856 0.000021 -0.000288 -0.000062 df Au 21.835326 26.615104 16.073782 -0.001019 -0.000101 -0.000050 df Au 13.676837 25.309084 10.449041 0.001099 0.000172 0.000200 df Au 14.666971 15.449521 13.184014 -0.000013 -0.000104 -0.000111 df Au 10.703436 17.616669 15.936172 0.000797 -0.000730 -0.000161 df Au 16.047686 11.163057 10.398046 -0.000128 0.000834 -0.000195 df Au 23.354211 22.540009 13.298733 0.000265 0.000020 0.000062 df Au 27.301216 20.286725 15.894135 0.000086 0.000713 0.000199 df Au 21.968986 26.873036 10.701982 0.000729 0.000346 -0.000052 df Au 27.058466 20.275560 10.505715 -0.000101 -0.000785 0.000068 df Au 13.521285 20.948871 13.205180 0.000132 0.000187 0.000042 df S 7.485717 15.753119 18.574847 0.000303 0.000012 0.000126 df S 30.609948 19.629542 7.709910 0.000309 -0.000230 -0.000064 df Au 23.992731 16.964724 13.271627 0.000102 -0.000164 -0.000093 df Au 21.820033 19.758894 17.715044 0.000180 -0.000168 0.000107 df S 23.555471 21.542435 21.591819 -0.000141 0.000003 0.000115 df Au 20.385996 21.620675 8.828960 -0.000059 -0.000065 0.000078 df S 22.448626 23.061373 4.977460 -0.000047 -0.000119 0.000028 df Au 24.043561 12.458581 16.060935 0.000152 0.000840 -0.000436 df S 21.038613 30.767233 8.525917 0.000018 -0.000158 -0.000084 df S 21.850515 30.214423 18.881330 -0.000051 -0.000025 0.000200 df Au 19.800227 13.247030 13.248477 0.000177 0.000094 0.000153 df S 27.183906 10.652376 18.831110 0.000179 -0.000003 0.000002 df Au 24.238074 12.248591 10.687851 -0.000775 -0.000756 0.000125 df S 28.131225 11.161906 8.590303 0.000096 0.000110 0.000266 df S 30.967713 18.632807 18.027383 0.000190 -0.000008 -0.000167 df Au 15.865478 10.892171 15.778501 0.000409 -0.000707 -0.000187 df S 12.591843 8.529872 17.901650 -0.000021 -0.000062 0.000446 df S 13.697287 8.400263 7.627380 0.000005 0.000312 -0.000191 df S 12.442850 28.713608 7.672672 -0.000335 -0.000286 -0.000077 df Au 18.139273 15.858885 17.691472 0.000174 -0.000190 0.000031 df S 18.769698 13.480917 21.578466 0.000259 0.000175 0.000127 df Au 20.551401 16.263325 8.786645 -0.000168 0.000130 -0.000140 df S 20.720585 13.777592 4.911789 -0.000137 -0.000029 -0.000048 df Au 13.452188 25.485254 15.826146 -0.001033 0.000107 -0.000043 df Au 10.477539 17.594651 10.559256 -0.000875 0.000700 0.000234 df S 7.604584 14.810330 8.372440 -0.000080 -0.000058 -0.000423 df S 13.055240 29.441260 18.053571 -0.000205 -0.000010 -0.000118 df Au 10.008485 12.134970 18.097725 -0.000106 0.000236 -0.000262 df Au 10.622638 11.565194 8.133784 0.000090 -0.000197 0.000086 df Au 17.463925 29.893664 18.310138 0.000304 0.000210 0.000041 df Au 16.721964 29.788424 8.206270 0.000073 0.000028 -0.000137 df Au 29.131359 14.598263 18.264326 -0.000048 -0.000124 -0.000156 df Au 29.394764 15.398122 8.247522 0.000164 0.000526 -0.000258 df Au 20.672802 9.899940 7.091859 -0.000012 -0.000123 0.000050 df S 20.745180 5.794489 8.821459 -0.000262 0.000063 -0.000012 df Au 20.888798 6.309895 13.221486 0.000052 0.000086 -0.000079 df Au 20.035002 9.830653 19.385857 -0.000021 -0.000148 0.000315 df S 21.217980 5.919753 17.619509 -0.000152 -0.000005 0.000077 df Au 25.840319 24.900300 7.181105 -0.000093 0.000151 0.000049 df S 29.371879 26.981514 8.925886 -0.000114 0.000199 0.000234 df Au 28.776168 26.955378 13.314238 -0.000097 0.000095 -0.000140 df Au 26.106890 24.464453 19.416180 -0.000184 -0.000066 0.000078 df S 28.890497 27.492802 17.708997 0.000009 -0.000027 0.000110 df Au 10.309768 21.912772 7.030861 -0.000086 -0.000065 0.000050 df S 6.715551 23.933103 8.716736 -0.000011 -0.000004 -0.000082 df Au 6.984551 23.444936 13.108536 0.000075 0.000202 -0.000174 df Au 10.376348 22.328878 19.288244 -0.000120 -0.000161 0.000143 df S 6.410416 23.290874 17.498948 0.000092 -0.000109 0.000024 df Au 18.899251 18.875269 13.246193 0.000038 -0.000091 -0.000004 df C 7.274250 15.819926 5.063470 -0.000109 -0.000197 0.000057 df C 12.857302 5.782112 9.761655 0.000049 -0.000176 0.000138 df C 4.847081 15.447745 16.326980 0.000111 0.000091 -0.000006 df C 13.475790 8.047085 21.227654 0.000058 0.000168 -0.000078 df C 5.828742 26.618591 18.300875 -0.000031 -0.000122 -0.000106 df C 4.028948 21.894677 7.886018 -0.000189 0.000074 0.000059 df C 15.488325 22.521021 3.519911 0.000169 0.000146 -0.000141 df C 13.769879 18.411957 22.845206 0.000070 0.000449 -0.000229 df C 12.174876 28.827817 21.360178 -0.000156 -0.000052 0.000085 df C 22.973743 32.738416 16.766374 0.000079 -0.000022 0.000036 df C 22.125090 30.546415 5.230670 -0.000235 -0.000197 -0.000208 df C 10.599198 30.727935 9.831275 -0.000095 -0.000080 0.000045 df C 23.776108 20.199500 3.532776 0.000094 0.000078 0.000015 df C 28.963258 30.335032 8.125476 0.000155 -0.000031 0.000071 df C 32.079128 26.372534 18.519156 0.000427 -0.000092 0.000018 df C 20.993744 23.475794 22.914355 0.000003 0.000016 0.000034 df C 30.940413 19.675912 21.344623 -0.000185 0.000050 0.000043 df C 28.770224 8.382350 16.727177 -0.000168 0.000079 0.000256 df C 27.464048 10.325299 5.281550 -0.000204 0.000050 -0.000452 df C 33.296982 20.166956 9.850786 -0.000623 -0.000034 -0.000304 df C 17.543144 14.046905 3.550190 0.000184 -0.000097 0.000122 df C 23.907368 4.539901 8.113376 0.000176 -0.000118 -0.000073 df C 18.641356 3.730819 18.402574 0.000242 0.000140 -0.000050 df C 21.691018 14.743842 22.953301 -0.000203 -0.000170 -0.000116 df H 6.199441 14.354318 4.064255 -0.000088 0.000159 -0.000113 df H 9.117031 16.097828 4.167175 -0.000180 -0.000197 0.000028 df H 6.223370 17.604856 5.042524 0.000035 -0.000013 0.000133 df H 12.244470 6.470333 11.615444 0.000088 -0.000125 0.000245 df H 14.553250 4.606657 9.973702 0.000071 -0.000169 0.000050 df H 11.343567 4.690155 8.858198 0.000046 -0.000064 -0.000267 df H 3.494395 14.079617 17.100824 -0.000104 -0.000045 -0.000107 df H 5.499539 14.835239 14.460618 -0.000087 0.000167 -0.000060 df H 3.963790 17.318697 16.181422 0.000041 -0.000040 0.000040 df H 14.952204 6.594979 21.295029 -0.000045 -0.000131 -0.000060 df H 11.788374 7.385881 22.235005 0.000025 -0.000028 -0.000201 df H 14.183435 9.791522 22.085153 0.000098 -0.000092 -0.000108 df H 5.627738 26.748793 20.361153 -0.000038 0.000158 0.000031 df H 4.053163 27.188665 17.393346 0.000043 0.000017 -0.000006 df H 7.376790 27.828013 17.646375 0.000096 0.000060 0.000036 df H 4.304360 19.973058 8.604857 0.000132 0.000097 0.000104 df H 3.857628 21.883529 5.818970 -0.000009 0.000061 -0.000060 df H 2.321909 22.722649 8.723761 -0.000098 -0.000205 -0.000046 df H 14.339857 23.416873 2.044996 0.000002 0.000012 0.000108 df H 17.208675 21.710075 2.694805 -0.000066 -0.000024 0.000080 df H 16.006951 23.912121 4.960734 -0.000134 -0.000064 -0.000044 df H 15.577976 17.848183 23.687965 -0.000097 -0.000056 0.000037 df H 13.246385 17.047567 21.379670 0.000089 0.000073 -0.000058 df H 12.297968 18.494371 24.303590 0.000006 -0.000062 -0.000050 df H 13.352000 27.344385 22.193667 0.000171 0.000006 -0.000117 df H 10.189177 28.237778 21.394354 -0.000126 -0.000062 -0.000227 df H 12.411579 30.601645 22.410390 0.000198 0.000232 0.000134 df H 22.103467 32.603497 14.892790 -0.000116 -0.000015 0.000004 df H 25.030626 32.522991 16.607513 0.000146 -0.000088 -0.000088 df H 22.510943 34.559950 17.642906 -0.000075 -0.000096 0.000073 df H 21.420753 32.216667 4.224062 0.000359 0.000137 0.000124 df H 21.440794 28.816455 4.325111 -0.000342 -0.000037 -0.000072 df H 24.196407 30.551977 5.238744 0.000165 0.000214 0.000192 df H 8.694262 29.911804 9.910934 -0.000037 -0.000313 -0.000157 df H 10.530399 32.641301 9.032901 0.000036 0.000402 -0.000087 df H 11.426965 30.766673 11.728293 -0.000057 -0.000089 0.000342 df H 25.103632 20.793037 2.054759 0.000086 0.000059 -0.000136 df H 22.207946 19.132012 2.695859 -0.000038 0.000109 -0.000082 df H 24.739214 19.017472 4.932548 0.000020 -0.000123 -0.000032 df H 29.086517 30.516400 6.063087 -0.000162 0.000035 -0.000060 df H 30.510269 31.389711 9.015752 -0.000093 -0.000072 0.000034 df H 27.143936 31.049034 8.808424 0.000152 -0.000117 0.000032 df H 33.447423 27.664972 17.649975 -0.000011 -0.000230 -0.000005 df H 32.390594 24.448145 17.822258 -0.000062 -0.000060 -0.000095 df H 32.265565 26.445629 20.583291 -0.000136 0.000036 -0.000009 df H 19.610480 22.193102 23.774443 -0.000012 -0.000006 0.000083 df H 20.064326 24.603111 21.448248 0.000016 0.000071 -0.000095 df H 21.818105 24.717632 24.355380 0.000198 0.000127 -0.000099 df H 31.447289 21.683812 21.389350 0.000072 -0.000066 0.000016 df H 32.368755 18.564886 22.357373 -0.000026 0.000207 -0.000218 df H 29.080749 19.411377 22.211347 0.000024 0.000092 0.000060 df H 29.078298 9.176394 14.840448 0.000073 -0.000048 0.000023 df H 27.536669 6.718921 16.602711 -0.000010 -0.000157 0.000076 df H 30.581535 7.859440 17.591630 0.000047 -0.000071 -0.000038 df H 26.585867 8.450777 5.259838 0.000121 0.000012 0.000229 df H 29.274922 10.274668 4.272808 -0.000092 0.000231 0.000190 df H 26.193656 11.701317 4.404385 0.000053 0.000068 0.000373 df H 33.529057 22.221433 10.017574 0.000018 0.000166 -0.000028 df H 34.984081 19.326295 8.984779 0.000062 -0.000082 -0.000093 df H 32.965892 19.339584 11.720076 0.000061 -0.000166 0.000189 df H 17.364753 12.629242 2.048033 -0.000122 -0.000083 0.000034 df H 17.354763 15.954989 2.762245 0.000048 0.000001 0.000059 df H 16.077359 13.755303 4.981828 -0.000078 -0.000058 -0.000024 df H 24.098904 4.418890 6.051697 0.000197 0.000133 -0.000157 df H 24.028225 2.641190 8.939525 -0.000119 -0.000103 0.000033 df H 25.382954 5.754627 8.910528 0.000022 0.000156 0.000070 df H 18.537795 3.584815 20.468444 -0.000181 0.000158 0.000007 df H 19.122753 1.882123 17.595188 0.000021 0.000103 0.000054 df H 16.833729 4.384880 17.631897 -0.000208 -0.000096 0.000115 df H 23.165089 14.978143 21.520217 0.000000 0.000066 -0.000006 df H 22.325148 13.429189 24.425019 0.000006 -0.000024 0.000056 df H 21.248636 16.588974 23.789436 0.000040 -0.000065 0.000099 df binding energy -20.8433336Ha -567.17621eV -13079.651kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5037092Ha Electrostatic = 3.4191875Ha Exchange-correlation = 7.3364448Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011791Ha ===================== Total DFT-D energy = -18979.0257437Ha Total Energy Binding E Time Iter Ef -18979.025744Ha -20.8433336Ha 356.9m 14 Df binding energy extrapolated to T=0K -20.8433336 Ha -567.17621 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 382 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.785413 11.112026 9.356766 2 S 7.489026 11.428006 11.393412 3 Au 8.378392 9.950112 4.644898 4 S 7.221064 10.537434 2.581054 5 Au 9.538580 12.829741 7.016814 6 Au 11.554757 14.084106 8.505879 7 Au 7.237470 13.392991 5.529394 8 Au 7.761427 8.175535 6.976680 9 Au 5.664014 9.322340 8.433059 10 Au 8.492070 5.907236 5.502409 11 Au 12.358516 11.927659 7.037386 12 Au 14.447181 10.735272 8.410814 13 Au 11.625487 14.220598 5.663245 14 Au 14.318724 10.729365 5.559385 15 Au 7.155156 11.085665 6.987880 16 S 3.961271 8.336192 9.829386 17 S 16.198087 10.387506 4.079909 18 Au 12.696406 8.977345 7.023042 19 Au 11.546664 10.455956 9.374398 20 S 12.465018 11.399766 11.425898 21 Au 10.787804 11.441169 4.672084 22 S 11.879301 12.203553 2.633958 23 Au 12.723304 6.592797 8.499081 24 S 11.133154 16.281318 4.511721 25 S 11.562795 15.988784 9.991570 26 Au 10.477829 7.010026 7.010792 27 S 14.385103 5.636995 9.964994 28 Au 12.826236 6.481675 5.655767 29 S 14.886403 5.906626 4.545793 30 S 16.387408 9.860057 9.539680 31 Au 8.395649 5.763889 8.349623 32 S 6.663316 4.513814 9.473145 33 S 7.248292 4.445228 4.036236 34 S 6.584473 15.194587 4.060203 35 Au 9.598890 8.392160 9.361924 36 S 9.932496 7.133794 11.418833 37 Au 10.875333 8.606181 4.649692 38 S 10.964861 7.290788 2.599207 39 Au 7.118591 13.486216 8.374836 40 Au 5.544475 9.310688 5.587718 41 S 4.024173 7.837289 4.430505 42 S 6.908535 15.579644 9.553538 43 Au 5.296262 6.421549 9.576904 44 Au 5.621258 6.120037 4.304213 45 Au 9.241511 15.819046 9.689308 46 Au 8.848882 15.763355 4.342571 47 Au 15.415652 7.725068 9.665065 48 Au 15.555039 8.148335 4.364401 49 Au 10.939576 5.238823 3.752850 50 S 10.977876 3.066311 4.668115 51 Au 11.053876 3.339052 6.996509 52 Au 10.602066 5.202157 10.258554 53 S 11.228072 3.132598 9.323842 54 Au 13.674108 13.176672 3.800077 55 S 15.542929 14.278002 4.723375 56 Au 15.227693 14.264172 7.045591 57 Au 13.815171 12.946031 10.274600 58 S 15.288193 14.548564 9.371198 59 Au 5.455694 11.595740 3.720571 60 S 3.553717 12.664853 4.612698 61 Au 3.696065 12.406526 6.936738 62 Au 5.490927 11.815933 10.206899 63 S 3.392246 12.325000 9.260044 64 Au 10.001053 9.988362 7.009584 65 C 3.849367 8.371544 2.679473 66 C 6.803791 3.059762 5.165645 67 C 2.564965 8.174595 8.639866 68 C 7.131081 4.258334 11.233191 69 C 3.084438 14.085952 9.684406 70 C 2.132028 11.586164 4.173101 71 C 8.196069 11.917611 1.862657 72 C 7.286706 9.743188 12.089162 73 C 6.442667 15.255024 11.303319 74 C 12.157181 17.324424 8.872383 75 C 11.708094 16.164467 2.767951 76 C 5.608854 16.260523 5.202487 77 C 12.581775 10.689115 1.869464 78 C 15.326696 16.052608 4.299817 79 C 16.975543 13.955744 9.799916 80 C 11.109411 12.422855 12.125754 81 C 16.372961 10.412044 11.295088 82 C 15.224547 4.435749 8.851641 83 C 14.533348 5.463913 2.794876 84 C 17.620004 10.671894 5.212812 85 C 9.283432 7.433302 1.878680 86 C 12.651234 2.402412 4.293413 87 C 9.864581 1.974264 9.738223 88 C 11.478392 7.802105 12.146364 89 H 3.280603 7.595978 2.150711 90 H 4.824525 8.518603 2.205174 91 H 3.293266 9.316089 2.668389 92 H 6.479494 3.423953 6.146628 93 H 7.701248 2.437738 5.277856 94 H 6.002757 2.481923 4.687556 95 H 1.849154 7.450613 9.049367 96 H 2.910231 7.850471 7.652229 97 H 2.097547 9.164660 8.562840 98 H 7.912366 3.489912 11.268844 99 H 6.238139 3.908440 11.766258 100 H 7.505550 5.181450 11.686960 101 H 2.978071 14.154852 10.774658 102 H 2.144842 14.387622 9.204162 103 H 3.903629 14.725950 9.338060 104 H 2.277769 10.569287 4.553494 105 H 2.041369 11.580265 3.079266 106 H 1.228702 12.024308 4.616416 107 H 7.588326 12.391675 1.082165 108 H 9.106439 11.488477 1.426029 109 H 8.470514 12.653750 2.625108 110 H 8.243510 9.444852 12.535131 111 H 7.009685 9.021184 11.313634 112 H 6.507804 9.786799 12.860906 113 H 7.065574 14.470026 11.744383 114 H 5.391880 14.942789 11.321404 115 H 6.567925 16.193693 11.859068 116 H 11.696651 17.253028 7.880925 117 H 13.245637 17.210426 8.788318 118 H 11.912278 18.288338 9.336224 119 H 11.335374 17.048326 2.235277 120 H 11.345979 15.249011 2.288750 121 H 12.804187 16.167410 2.772224 122 H 4.600805 15.828645 5.244640 123 H 5.572447 17.273033 4.780005 124 H 6.046890 16.281022 6.206345 125 H 13.284270 11.003201 1.087332 126 H 11.751939 10.124225 1.426587 127 H 13.091428 10.063613 2.610192 128 H 15.391922 16.148584 3.208448 129 H 16.145339 16.610720 4.770931 130 H 14.363952 16.430441 4.661217 131 H 17.699614 14.639673 9.339965 132 H 17.140364 12.937401 9.431133 133 H 17.074202 13.994424 10.892209 134 H 10.377419 11.744084 12.580893 135 H 10.617584 13.019406 11.349924 136 H 11.545644 13.080008 12.888312 137 H 16.641188 11.474579 11.318756 138 H 17.128808 9.824114 11.831013 139 H 15.388870 10.272058 11.753739 140 H 15.387573 4.855939 7.853227 141 H 14.571778 3.555500 8.785776 142 H 16.183052 4.159037 9.309090 143 H 14.068635 4.471958 2.783386 144 H 15.491621 5.437120 2.261073 145 H 13.861086 6.192070 2.330700 146 H 17.742813 11.759076 5.301072 147 H 18.512779 10.227035 4.754540 148 H 17.444799 10.234067 6.201997 149 H 9.189032 6.683107 1.083772 150 H 9.183745 8.443016 1.461717 151 H 8.507772 7.278993 2.636270 152 H 12.752591 2.338376 3.202420 153 H 12.715189 1.397658 4.730593 154 H 13.432081 3.045217 4.715248 155 H 9.809779 1.897003 10.831434 156 H 10.119325 0.995977 9.310973 157 H 8.908026 2.320378 9.330398 158 H 12.258437 7.926092 11.388009 159 H 11.813960 7.106421 12.925163 160 H 11.244294 8.778507 12.588828 ---------------------------------------------------------------------- Energy is -20.843333638 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.711 4.544 Dihedral: 7 39 9 40 -5.070 -5.496 Dihedral: 40 9 31 10 5.342 5.258 Dihedral: 10 31 23 28 -5.051 -5.341 Dihedral: 28 23 12 14 5.108 4.829 Dihedral: 14 12 6 13 -4.904 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 382 -18979.0257437 -0.0000213 0.000623 0.007471 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624574Ha -20.4421640Ha 1.48E-02 357.0m 1 Ef -18978.617607Ha -20.4351966Ha 1.15E-02 357.0m 2 Ef -18978.625418Ha -20.4430084Ha 2.53E-03 357.1m 3 Ef -18978.624706Ha -20.4422956Ha 1.22E-03 357.1m 4 Ef -18978.624600Ha -20.4421896Ha 8.41E-04 357.2m 5 Ef -18978.624562Ha -20.4421520Ha 5.82E-04 357.2m 6 Ef -18978.624560Ha -20.4421499Ha 9.16E-05 357.3m 7 Ef -18978.624581Ha -20.4421713Ha 3.87E-05 357.3m 8 Ef -18978.624586Ha -20.4421755Ha 1.82E-05 357.4m 9 Ef -18978.624587Ha -20.4421769Ha 1.06E-05 357.4m 10 Ef -18978.624589Ha -20.4421785Ha 4.52E-06 357.5m 11 Ef -18978.624589Ha -20.4421793Ha 2.10E-06 357.5m 12 Ef -18978.624590Ha -20.4421798Ha 9.01E-07 357.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17000Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11762Ha -3.201eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.601831 20.997673 17.681783 -0.000158 0.000143 0.000279 df S 14.153623 21.596868 21.529539 0.000275 -0.000225 0.000201 df Au 15.830143 18.801584 8.775645 0.000050 -0.000034 -0.000040 df S 13.645035 19.914404 4.875679 0.000202 0.000048 -0.000152 df Au 18.025668 24.245341 13.262138 0.000067 -0.000230 0.000001 df Au 21.838061 26.614115 16.074025 -0.000991 -0.000182 -0.000091 df Au 13.676340 25.309654 10.450923 0.001059 0.000195 0.000185 df Au 14.666122 15.450813 13.184714 -0.000050 -0.000008 -0.000055 df Au 10.702105 17.616943 15.936595 0.000774 -0.000737 -0.000131 df Au 16.047213 11.163103 10.397910 -0.000150 0.000778 -0.000314 df Au 23.352136 22.538900 13.296956 0.000173 0.000037 0.000036 df Au 27.301084 20.288616 15.893345 0.000117 0.000718 0.000174 df Au 21.967571 26.873473 10.702067 0.000715 0.000286 -0.000023 df Au 27.058594 20.273441 10.506443 -0.000078 -0.000819 0.000094 df Au 13.521078 20.947892 13.203806 0.000103 0.000143 -0.000055 df S 7.485996 15.750907 18.574568 0.000309 0.000050 0.000130 df S 30.610283 19.625887 7.712549 0.000266 -0.000173 -0.000067 df Au 23.992296 16.964284 13.271774 0.000085 -0.000178 -0.000109 df Au 21.819635 19.758678 17.714425 0.000166 -0.000165 0.000072 df S 23.555707 21.541678 21.592065 -0.000019 -0.000086 0.000108 df Au 20.382584 21.622293 8.828682 -0.000062 -0.000046 0.000125 df S 22.446378 23.063045 4.976847 -0.000084 -0.000008 0.000029 df Au 24.043663 12.457995 16.059939 0.000157 0.000822 -0.000414 df S 21.040082 30.768860 8.524891 -0.000052 -0.000108 -0.000170 df S 21.847750 30.217323 18.878149 0.000051 0.000217 0.000120 df Au 19.801411 13.247356 13.247054 0.000381 0.000138 0.000100 df S 27.185384 10.654147 18.828400 0.000103 -0.000019 -0.000053 df Au 24.238306 12.248769 10.686068 -0.000791 -0.000741 0.000083 df S 28.132094 11.158059 8.592207 0.000083 0.000115 0.000149 df S 30.968367 18.634378 18.025685 0.000138 -0.000121 -0.000395 df Au 15.864148 10.893529 15.779536 0.000284 -0.000749 -0.000089 df S 12.592544 8.528032 17.901163 -0.000036 -0.000042 0.000289 df S 13.695995 8.399966 7.628560 -0.000023 0.000410 -0.000173 df S 12.445040 28.714175 7.674828 -0.000212 -0.000404 -0.000186 df Au 18.137847 15.858134 17.691123 0.000129 -0.000194 0.000091 df S 18.771023 13.479848 21.576709 0.000115 0.000070 -0.000022 df Au 20.551980 16.264864 8.786252 -0.000098 0.000086 -0.000173 df S 20.719420 13.778289 4.913312 -0.000172 -0.000016 0.000106 df Au 13.453842 25.483088 15.828064 -0.000973 0.000082 0.000014 df Au 10.476009 17.595602 10.558844 -0.000923 0.000673 0.000177 df S 7.604784 14.811388 8.372545 -0.000083 0.000024 -0.000370 df S 13.051615 29.440106 18.052534 -0.000326 -0.000017 -0.000062 df Au 10.007741 12.131555 18.099004 -0.000098 0.000146 -0.000225 df Au 10.623481 11.566368 8.132837 0.000176 -0.000225 0.000030 df Au 17.461013 29.895224 18.306828 0.000317 0.000227 0.000035 df Au 16.724556 29.788320 8.207158 0.000152 0.000018 -0.000117 df Au 29.132608 14.600226 18.263127 -0.000019 -0.000102 -0.000155 df Au 29.396929 15.393503 8.250320 0.000191 0.000421 -0.000227 df Au 20.671586 9.899928 7.092028 0.000014 -0.000075 0.000014 df S 20.743235 5.793633 8.821618 -0.000162 -0.000047 -0.000025 df Au 20.889294 6.308074 13.221597 0.000060 0.000044 -0.000028 df Au 20.037990 9.830364 19.384755 0.000016 -0.000121 0.000332 df S 21.221075 5.919327 17.618915 -0.000170 0.000067 0.000082 df Au 25.838555 24.900066 7.181363 -0.000111 0.000186 0.000043 df S 29.372428 26.977745 8.925783 -0.000127 0.000165 0.000291 df Au 28.776544 26.953932 13.313677 -0.000067 0.000072 -0.000222 df Au 26.106743 24.465036 19.417000 -0.000124 -0.000019 0.000060 df S 28.888097 27.494186 17.708839 0.000048 -0.000097 0.000178 df Au 10.309777 21.914863 7.030958 -0.000149 -0.000038 0.000079 df S 6.716405 23.935495 8.717377 -0.000043 -0.000062 -0.000137 df Au 6.984400 23.444938 13.109098 0.000061 0.000189 -0.000203 df Au 10.376503 22.329170 19.288829 -0.000174 -0.000144 0.000129 df S 6.410679 23.288710 17.499814 0.000193 -0.000106 0.000045 df Au 18.898864 18.874599 13.245370 0.000094 -0.000151 -0.000007 df C 7.275403 15.822053 5.064418 -0.000078 -0.000236 0.000375 df C 12.854648 5.781807 9.763373 0.000021 -0.000348 0.000431 df C 4.847613 15.443699 16.325922 -0.000022 0.000046 -0.000230 df C 13.475216 8.044922 21.228414 0.000096 0.000151 0.000154 df C 5.825588 26.615546 18.303596 -0.000018 -0.000029 -0.000122 df C 4.029676 21.898670 7.885377 -0.000165 0.000062 0.000081 df C 15.487420 22.520753 3.518399 0.000198 -0.000020 -0.000079 df C 13.769904 18.413117 22.845340 0.000044 0.000417 -0.000187 df C 12.173608 28.826699 21.359040 -0.000026 -0.000152 -0.000021 df C 22.970858 32.739114 16.763218 -0.000078 -0.000312 0.000174 df C 22.127199 30.546632 5.230083 -0.000141 -0.000231 -0.000273 df C 10.602079 30.730542 9.834189 -0.000083 0.000073 0.000436 df C 23.774581 20.200443 3.532341 0.000154 0.000088 0.000020 df C 28.967345 30.331284 8.123218 0.000143 -0.000007 0.000088 df C 32.076761 26.378084 18.521277 0.000403 -0.000088 0.000027 df C 20.993063 23.474259 22.916121 0.000005 -0.000072 -0.000052 df C 30.942340 19.677996 21.344428 -0.000232 0.000113 0.000250 df C 28.772208 8.385363 16.723825 -0.000147 0.000086 0.000376 df C 27.465930 10.322503 5.284067 -0.000109 0.000091 -0.000208 df C 33.296478 20.162874 9.855052 -0.000630 -0.000015 -0.000173 df C 17.542706 14.048659 3.549781 0.000215 -0.000010 0.000169 df C 23.904136 4.538614 8.112470 0.000216 -0.000119 -0.000039 df C 18.644846 3.729827 18.402945 0.000127 0.000041 -0.000123 df C 21.692173 14.745495 22.952979 0.000101 -0.000049 0.000040 df H 6.202777 14.356070 4.062300 -0.000163 0.000078 -0.000236 df H 9.118090 16.103183 4.167863 -0.000077 -0.000144 -0.000096 df H 6.222254 17.605860 5.043029 0.000014 0.000039 0.000099 df H 12.238924 6.470980 11.614958 0.000150 -0.000194 0.000001 df H 14.551045 4.608381 9.977805 -0.000050 -0.000066 0.000006 df H 11.343135 4.688896 8.858010 0.000114 -0.000008 -0.000244 df H 3.494849 14.077464 17.102553 -0.000050 -0.000033 -0.000051 df H 5.501579 14.828254 14.461551 -0.000069 0.000223 0.000069 df H 3.966215 17.315122 16.177536 0.000104 -0.000068 0.000068 df H 14.950881 6.592423 21.295550 -0.000063 -0.000029 -0.000100 df H 11.786381 7.385655 22.234253 0.000030 0.000039 -0.000253 df H 14.183903 9.788452 22.086107 0.000077 -0.000217 -0.000125 df H 5.626168 26.744869 20.364239 -0.000044 0.000155 0.000088 df H 4.048553 27.183725 17.397532 -0.000008 0.000001 -0.000010 df H 7.372433 27.825651 17.647988 0.000097 -0.000023 0.000030 df H 4.304079 19.976869 8.603255 0.000121 0.000191 0.000061 df H 3.859083 21.888257 5.818487 0.000006 0.000055 0.000018 df H 2.322715 22.726765 8.722774 -0.000054 -0.000228 -0.000068 df H 14.339280 23.418251 2.044153 0.000016 0.000020 0.000084 df H 17.206528 21.709573 2.692026 -0.000203 0.000028 0.000122 df H 16.007196 23.910456 4.959768 -0.000187 -0.000166 -0.000069 df H 15.578282 17.850800 23.688373 -0.000084 0.000020 0.000027 df H 13.246569 17.048374 21.379844 0.000043 0.000040 -0.000098 df H 12.297704 18.495227 24.303577 -0.000021 -0.000109 -0.000029 df H 13.350408 27.343330 22.192600 0.000129 0.000071 -0.000115 df H 10.187467 28.237778 21.394434 -0.000168 -0.000039 -0.000227 df H 12.411099 30.600351 22.409402 0.000191 0.000218 0.000138 df H 22.101698 32.604426 14.888793 -0.000115 -0.000028 -0.000094 df H 25.028168 32.524342 16.604440 0.000242 -0.000073 -0.000109 df H 22.508643 34.561303 17.639804 -0.000081 0.000019 0.000179 df H 21.422534 32.216241 4.222579 0.000303 0.000153 0.000134 df H 21.443963 28.816121 4.325711 -0.000237 0.000065 0.000004 df H 24.198093 30.550864 5.239154 0.000018 0.000125 0.000208 df H 8.697027 29.915504 9.915058 0.000029 -0.000209 -0.000158 df H 10.532518 32.642487 9.033402 -0.000026 0.000274 -0.000097 df H 11.430425 30.770016 11.729987 -0.000192 -0.000120 0.000099 df H 25.104971 20.794445 2.056814 0.000145 0.000069 -0.000157 df H 22.206407 19.134738 2.691572 -0.000237 0.000036 -0.000205 df H 24.736131 19.017643 4.933133 0.000153 -0.000168 0.000065 df H 29.092102 30.512059 6.060964 -0.000105 0.000087 -0.000010 df H 30.515033 31.385361 9.012428 -0.000152 -0.000093 -0.000072 df H 27.148577 31.047304 8.805249 0.000173 -0.000141 0.000037 df H 33.444562 27.671872 17.654464 -0.000084 -0.000342 0.000122 df H 32.391261 24.454643 17.824567 -0.000089 0.000101 -0.000031 df H 32.262400 26.450953 20.584898 -0.000097 0.000040 -0.000227 df H 19.609748 22.191001 23.776354 -0.000125 -0.000072 0.000176 df H 20.062882 24.602907 21.450790 -0.000085 0.000180 -0.000202 df H 21.817611 24.715566 24.358426 0.000264 0.000249 0.000070 df H 31.450012 21.685713 21.388559 0.000104 -0.000066 0.000026 df H 32.370617 18.567124 22.357851 0.000037 0.000218 -0.000138 df H 29.082187 19.413744 22.209963 0.000024 0.000077 0.000008 df H 29.080118 9.179822 14.836920 0.000111 -0.000016 -0.000066 df H 27.537633 6.722588 16.599450 -0.000088 -0.000135 0.000105 df H 30.583995 7.862002 17.587153 0.000092 -0.000069 -0.000075 df H 26.588928 8.447465 5.260998 0.000116 0.000054 0.000180 df H 29.276446 10.272910 4.274406 -0.000066 0.000195 0.000164 df H 26.193435 11.696916 4.406922 -0.000038 0.000064 0.000339 df H 33.526410 22.217518 10.024550 -0.000024 0.000236 -0.000031 df H 34.984087 19.323593 8.988016 0.000117 -0.000173 -0.000146 df H 32.964985 19.332113 11.722567 0.000048 -0.000184 0.000122 df H 17.365058 12.632442 2.045488 -0.000141 -0.000159 -0.000108 df H 17.353672 15.957398 2.763342 0.000004 0.000021 0.000017 df H 16.076846 13.755343 4.981128 -0.000066 -0.000054 0.000038 df H 24.093846 4.417112 6.051072 0.000140 0.000119 -0.000013 df H 24.024804 2.640180 8.938020 -0.000135 0.000051 -0.000055 df H 25.380397 5.752537 8.908642 -0.000069 0.000082 0.000038 df H 18.543834 3.584214 20.468891 -0.000118 0.000185 -0.000015 df H 19.124662 1.880933 17.595165 -0.000000 0.000088 0.000080 df H 16.837411 4.385635 17.633955 -0.000113 -0.000061 0.000129 df H 23.166117 14.980404 21.520354 -0.000073 0.000047 0.000063 df H 22.325674 13.431300 24.424668 -0.000064 0.000078 -0.000050 df H 21.247455 16.589788 23.788797 0.000055 -0.000171 0.000068 df binding energy -20.8433555Ha -567.17680eV -13079.664kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.4995804Ha Electrostatic = 3.4148486Ha Exchange-correlation = 7.3366297Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011758Ha ===================== Total DFT-D energy = -18979.0257656Ha Total Energy Binding E Time Iter Ef -18979.025766Ha -20.8433555Ha 357.8m 14 Df binding energy extrapolated to T=0K -20.8433555 Ha -567.17680 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 383 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.785311 11.111490 9.356797 2 S 7.489775 11.428570 11.392941 3 Au 8.376951 9.949370 4.643871 4 S 7.220642 10.538249 2.580098 5 Au 9.538773 12.830082 7.018021 6 Au 11.556204 14.083583 8.506007 7 Au 7.237207 13.393292 5.530390 8 Au 7.760977 8.176218 6.977050 9 Au 5.663310 9.322485 8.433283 10 Au 8.491819 5.907260 5.502337 11 Au 12.357418 11.927072 7.036446 12 Au 14.447111 10.736273 8.410396 13 Au 11.624738 14.220829 5.663290 14 Au 14.318792 10.728243 5.559770 15 Au 7.155046 11.085147 6.987153 16 S 3.961418 8.335021 9.829238 17 S 16.198264 10.385572 4.081305 18 Au 12.696176 8.977113 7.023121 19 Au 11.546453 10.455842 9.374070 20 S 12.465143 11.399365 11.426029 21 Au 10.785999 11.442025 4.671937 22 S 11.878112 12.204438 2.633634 23 Au 12.723358 6.592487 8.498554 24 S 11.133932 16.282179 4.511178 25 S 11.561331 15.990319 9.989886 26 Au 10.478455 7.010199 7.010039 27 S 14.385886 5.637932 9.963560 28 Au 12.826359 6.481769 5.654824 29 S 14.886863 5.904590 4.546800 30 S 16.387754 9.860888 9.538782 31 Au 8.394946 5.764607 8.350171 32 S 6.663687 4.512840 9.472888 33 S 7.247608 4.445071 4.036860 34 S 6.585632 15.194887 4.061344 35 Au 9.598135 8.391763 9.361739 36 S 9.933197 7.133229 11.417903 37 Au 10.875639 8.606995 4.649484 38 S 10.964245 7.291157 2.600013 39 Au 7.119467 13.485070 8.375851 40 Au 5.543665 9.311192 5.587500 41 S 4.024278 7.837849 4.430560 42 S 6.906617 15.579033 9.552990 43 Au 5.295869 6.419743 9.577580 44 Au 5.621704 6.120658 4.303712 45 Au 9.239970 15.819871 9.687556 46 Au 8.850254 15.763300 4.343041 47 Au 15.416312 7.726107 9.664431 48 Au 15.556185 8.145891 4.365881 49 Au 10.938932 5.238816 3.752939 50 S 10.976847 3.065859 4.668199 51 Au 11.054138 3.338089 6.996568 52 Au 10.603648 5.202005 10.257970 53 S 11.229709 3.132373 9.323528 54 Au 13.673174 13.176548 3.800213 55 S 15.543219 14.276008 4.723321 56 Au 15.227891 14.263407 7.045294 57 Au 13.815094 12.946340 10.275034 58 S 15.286923 14.549297 9.371114 59 Au 5.455699 11.596846 3.720622 60 S 3.554168 12.666118 4.613037 61 Au 3.695985 12.406527 6.937036 62 Au 5.491009 11.816088 10.207209 63 S 3.392385 12.323854 9.260503 64 Au 10.000848 9.988008 7.009148 65 C 3.849978 8.372670 2.679974 66 C 6.802387 3.059600 5.166555 67 C 2.565246 8.172454 8.639306 68 C 7.130777 4.257189 11.233593 69 C 3.082768 14.084340 9.685846 70 C 2.132413 11.588277 4.172762 71 C 8.195590 11.917469 1.861857 72 C 7.286719 9.743802 12.089234 73 C 6.441996 15.254432 11.302717 74 C 12.155655 17.324793 8.870713 75 C 11.709209 16.164582 2.767640 76 C 5.610378 16.261902 5.204029 77 C 12.580967 10.689614 1.869235 78 C 15.328859 16.050624 4.298622 79 C 16.974291 13.958681 9.801038 80 C 11.109050 12.422043 12.126689 81 C 16.373981 10.413147 11.294985 82 C 15.225597 4.437343 8.849867 83 C 14.534344 5.462433 2.796208 84 C 17.619738 10.669733 5.215069 85 C 9.283200 7.434230 1.878463 86 C 12.649524 2.401731 4.292934 87 C 9.866427 1.973739 9.738419 88 C 11.479004 7.802980 12.146193 89 H 3.282368 7.596905 2.149677 90 H 4.825086 8.521437 2.205538 91 H 3.292675 9.316620 2.668656 92 H 6.476560 3.424295 6.146371 93 H 7.700081 2.438650 5.280027 94 H 6.002529 2.481257 4.687457 95 H 1.849394 7.449473 9.050281 96 H 2.911310 7.846774 7.652723 97 H 2.098830 9.162768 8.560783 98 H 7.911665 3.488560 11.269120 99 H 6.237084 3.908321 11.765860 100 H 7.505798 5.179825 11.687464 101 H 2.977240 14.152775 10.776291 102 H 2.142402 14.385008 9.206378 103 H 3.901324 14.724701 9.338913 104 H 2.277621 10.571304 4.552646 105 H 2.042139 11.582767 3.079011 106 H 1.229128 12.026486 4.615893 107 H 7.588020 12.392405 1.081719 108 H 9.105302 11.488211 1.424559 109 H 8.470643 12.652868 2.624596 110 H 8.243672 9.446237 12.535347 111 H 7.009782 9.021611 11.313726 112 H 6.507665 9.787252 12.860899 113 H 7.064732 14.469467 11.743818 114 H 5.390975 14.942789 11.321447 115 H 6.567671 16.193008 11.858545 116 H 11.695715 17.253519 7.878810 117 H 13.244336 17.211141 8.786691 118 H 11.911061 18.289054 9.334582 119 H 11.336317 17.048101 2.234493 120 H 11.347657 15.248834 2.289068 121 H 12.805080 16.166821 2.772441 122 H 4.602269 15.830603 5.246823 123 H 5.573569 17.273660 4.780271 124 H 6.048721 16.282791 6.207242 125 H 13.284979 11.003946 1.088419 126 H 11.751124 10.125667 1.424318 127 H 13.089797 10.063703 2.610502 128 H 15.394877 16.146286 3.207324 129 H 16.147860 16.608418 4.769171 130 H 14.366408 16.429526 4.659537 131 H 17.698100 14.643324 9.342340 132 H 17.140717 12.940840 9.432355 133 H 17.072527 13.997241 10.893059 134 H 10.377032 11.742972 12.581905 135 H 10.616820 13.019298 11.351269 136 H 11.545383 13.078914 12.889924 137 H 16.642630 11.475585 11.318338 138 H 17.129793 9.825299 11.831265 139 H 15.389631 10.273311 11.753006 140 H 15.388536 4.857753 7.851360 141 H 14.572288 3.557440 8.784051 142 H 16.184353 4.160392 9.306720 143 H 14.070255 4.470206 2.784000 144 H 15.492428 5.436190 2.261918 145 H 13.860969 6.189741 2.332042 146 H 17.741412 11.757004 5.304763 147 H 18.512782 10.225605 4.756253 148 H 17.444319 10.230114 6.203316 149 H 9.189193 6.684801 1.082426 150 H 9.183168 8.444291 1.462298 151 H 8.507500 7.279014 2.635900 152 H 12.749914 2.337435 3.202089 153 H 12.713379 1.397123 4.729796 154 H 13.430728 3.044111 4.714250 155 H 9.812975 1.896684 10.831671 156 H 10.120336 0.995347 9.310960 157 H 8.909974 2.320778 9.331487 158 H 12.258981 7.927289 11.388081 159 H 11.814238 7.107538 12.924978 160 H 11.243669 8.778938 12.588489 ---------------------------------------------------------------------- Energy is -20.843355541 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.700 4.544 Dihedral: 7 39 9 40 -5.043 -5.496 Dihedral: 40 9 31 10 5.337 5.258 Dihedral: 10 31 23 28 -5.027 -5.341 Dihedral: 28 23 12 14 5.088 4.829 Dihedral: 14 12 6 13 -4.906 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 383 -18979.0257656 -0.0000219 0.000630 0.014123 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624598Ha -20.4421883Ha 1.48E-02 357.9m 1 Ef -18978.617618Ha -20.4352077Ha 1.15E-02 357.9m 2 Ef -18978.625431Ha -20.4430213Ha 2.52E-03 358.0m 3 Ef -18978.624724Ha -20.4423140Ha 1.23E-03 358.0m 4 Ef -18978.624617Ha -20.4422074Ha 8.43E-04 358.1m 5 Ef -18978.624580Ha -20.4421695Ha 5.83E-04 358.1m 6 Ef -18978.624577Ha -20.4421671Ha 9.17E-05 358.2m 7 Ef -18978.624598Ha -20.4421883Ha 3.87E-05 358.2m 8 Ef -18978.624603Ha -20.4421926Ha 1.83E-05 358.3m 9 Ef -18978.624604Ha -20.4421940Ha 1.06E-05 358.3m 10 Ef -18978.624605Ha -20.4421954Ha 4.82E-06 358.4m 11 Ef -18978.624606Ha -20.4421963Ha 2.21E-06 358.4m 12 Ef -18978.624607Ha -20.4421968Ha 9.33E-07 358.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16999Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11765Ha -3.201eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.600823 20.995257 17.680903 -0.000145 0.000099 0.000320 df S 14.154007 21.595461 21.528293 0.000352 -0.000089 0.000054 df Au 15.828099 18.801240 8.773648 -0.000049 -0.000042 -0.000097 df S 13.645054 19.918221 4.874288 0.000362 0.000263 -0.000187 df Au 18.025404 24.245901 13.264242 0.000112 -0.000178 0.000065 df Au 21.840853 26.612623 16.074125 -0.000950 -0.000284 -0.000114 df Au 13.675842 25.310451 10.452369 0.001036 0.000205 0.000161 df Au 14.665257 15.452436 13.185588 -0.000068 0.000078 -0.000005 df Au 10.700620 17.617988 15.937024 0.000800 -0.000689 -0.000108 df Au 16.046123 11.163041 10.399123 -0.000126 0.000777 -0.000371 df Au 23.348951 22.537672 13.294648 0.000061 0.000051 0.000002 df Au 27.300036 20.291784 15.893129 0.000142 0.000741 0.000135 df Au 21.965045 26.873329 10.701178 0.000694 0.000205 0.000006 df Au 27.058156 20.271967 10.507474 -0.000074 -0.000848 0.000099 df Au 13.520211 20.946937 13.201920 0.000078 0.000063 -0.000137 df S 7.484184 15.748371 18.572432 0.000255 0.000118 0.000150 df S 30.611650 19.623013 7.718272 0.000058 -0.000041 -0.000134 df Au 23.991961 16.964264 13.272282 0.000084 -0.000154 -0.000131 df Au 21.818376 19.760286 17.713866 0.000118 -0.000150 0.000031 df S 23.554682 21.542500 21.592590 0.000079 -0.000148 0.000101 df Au 20.380524 21.623547 8.827054 -0.000040 -0.000039 0.000151 df S 22.445639 23.063974 4.974960 -0.000082 0.000117 0.000032 df Au 24.043493 12.457599 16.059441 0.000199 0.000781 -0.000302 df S 21.041111 30.770351 8.523049 -0.000130 -0.000031 -0.000172 df S 21.845594 30.221615 18.872480 0.000154 0.000349 0.000112 df Au 19.801964 13.247552 13.245158 0.000484 0.000165 -0.000000 df S 27.188139 10.654609 18.822735 -0.000046 0.000015 -0.000062 df Au 24.238234 12.249754 10.683454 -0.000757 -0.000734 -0.000004 df S 28.132064 11.154273 8.593395 0.000044 0.000140 0.000019 df S 30.967957 18.636883 18.025236 0.000082 -0.000189 -0.000529 df Au 15.862863 10.895422 15.782005 0.000154 -0.000815 0.000027 df S 12.593714 8.526393 17.901658 -0.000021 -0.000013 0.000019 df S 13.694974 8.396755 7.632372 -0.000016 0.000355 -0.000109 df S 12.446083 28.717151 7.678482 0.000007 -0.000517 -0.000323 df Au 18.137914 15.857667 17.690491 0.000089 -0.000163 0.000134 df S 18.774384 13.479763 21.575160 -0.000009 -0.000041 -0.000165 df Au 20.552411 16.266312 8.785789 -0.000034 0.000067 -0.000186 df S 20.716267 13.778850 4.914288 -0.000157 -0.000016 0.000255 df Au 13.454721 25.481041 15.830185 -0.000936 0.000065 0.000081 df Au 10.474098 17.596047 10.557790 -0.001020 0.000616 0.000092 df S 7.606241 14.812170 8.370784 -0.000038 0.000058 -0.000178 df S 13.048668 29.438960 18.052929 -0.000345 0.000016 -0.000050 df Au 10.006627 12.127881 18.100428 -0.000051 -0.000006 -0.000168 df Au 10.624913 11.567026 8.131340 0.000180 -0.000156 -0.000035 df Au 17.458112 29.896896 18.302375 0.000215 0.000230 0.000004 df Au 16.726047 29.788688 8.208700 0.000149 -0.000027 -0.000099 df Au 29.134499 14.601968 18.261401 0.000028 -0.000078 -0.000151 df Au 29.398427 15.388773 8.254446 0.000181 0.000206 -0.000178 df Au 20.669610 9.899698 7.091704 0.000029 -0.000027 -0.000023 df S 20.742137 5.792339 8.821077 0.000001 -0.000185 -0.000051 df Au 20.888883 6.306348 13.221095 0.000048 0.000014 0.000024 df Au 20.041421 9.830817 19.383419 0.000046 -0.000081 0.000338 df S 21.223305 5.919314 17.617760 -0.000142 0.000169 0.000066 df Au 25.837599 24.899149 7.181260 -0.000121 0.000205 0.000038 df S 29.373084 26.974176 8.925479 -0.000122 0.000068 0.000268 df Au 28.777373 26.952701 13.313792 -0.000036 0.000044 -0.000200 df Au 26.105694 24.466776 19.417999 -0.000077 0.000022 0.000034 df S 28.886076 27.495860 17.709042 0.000112 -0.000147 0.000216 df Au 10.310284 21.917821 7.031252 -0.000150 -0.000042 0.000086 df S 6.716579 23.937726 8.717820 -0.000092 -0.000068 -0.000198 df Au 6.983848 23.444983 13.109777 0.000055 0.000153 -0.000192 df Au 10.376544 22.328669 19.289082 -0.000150 -0.000126 0.000124 df S 6.410529 23.287411 17.500622 0.000242 -0.000095 0.000031 df Au 18.898655 18.874139 13.244166 0.000144 -0.000206 0.000014 df C 7.279020 15.824308 5.062455 -0.000095 -0.000169 0.000484 df C 12.851247 5.781249 9.769424 -0.000032 -0.000440 0.000451 df C 4.848280 15.438526 16.320537 -0.000186 0.000030 -0.000228 df C 13.474358 8.043623 21.230859 0.000131 -0.000003 0.000321 df C 5.822842 26.613411 18.306931 -0.000005 0.000069 -0.000053 df C 4.029939 21.901761 7.884779 -0.000100 0.000063 0.000041 df C 15.487284 22.522786 3.517109 0.000062 -0.000116 -0.000001 df C 13.769630 18.411128 22.845624 0.000011 0.000182 -0.000095 df C 12.174477 28.824978 21.360041 0.000059 -0.000062 -0.000058 df C 22.967263 32.740490 16.754506 -0.000074 -0.000477 0.000306 df C 22.128047 30.545111 5.228057 0.000033 -0.000058 -0.000284 df C 10.605633 30.734067 9.841887 -0.000246 0.000217 0.000457 df C 23.773530 20.199926 3.531305 0.000139 0.000097 -0.000043 df C 28.971561 30.328094 8.120567 0.000119 0.000012 0.000043 df C 32.074115 26.382794 18.523997 0.000203 -0.000086 0.000030 df C 20.991090 23.474076 22.917889 -0.000005 -0.000060 -0.000126 df C 30.943283 19.679764 21.345299 -0.000131 0.000161 0.000299 df C 28.775483 8.388559 16.714702 0.000011 0.000006 0.000327 df C 27.467566 10.320525 5.285787 0.000039 0.000080 0.000191 df C 33.296879 20.157605 9.865169 -0.000280 0.000044 -0.000059 df C 17.539488 14.050311 3.549673 0.000125 0.000004 0.000128 df C 23.901938 4.537847 8.111638 0.000120 -0.000127 -0.000003 df C 18.646786 3.729586 18.403414 -0.000046 -0.000109 -0.000169 df C 21.695657 14.747801 22.952451 0.000372 0.000111 0.000194 df H 6.208160 14.357915 4.058215 -0.000217 -0.000004 -0.000316 df H 9.122242 16.107232 4.166682 0.000014 -0.000109 -0.000194 df H 6.224737 17.607449 5.040696 0.000022 0.000044 0.000078 df H 12.231808 6.473064 11.618521 0.000143 -0.000207 -0.000081 df H 14.547976 4.609437 9.988230 -0.000085 -0.000034 -0.000040 df H 11.342176 4.686135 8.863487 0.000207 0.000044 -0.000168 df H 3.494539 14.074041 17.098284 -0.000025 -0.000015 -0.000006 df H 5.506297 14.819874 14.458367 0.000041 0.000206 -0.000012 df H 3.968030 17.310181 16.167812 0.000107 -0.000048 0.000089 df H 14.948424 6.590037 21.298528 -0.000095 0.000102 -0.000137 df H 11.783942 7.388209 22.236499 0.000014 0.000111 -0.000220 df H 14.185253 9.786362 22.088387 0.000080 -0.000256 -0.000069 df H 5.624365 26.741034 20.367762 -0.000042 0.000136 0.000097 df H 4.044712 27.180073 17.401753 -0.000068 -0.000020 -0.000035 df H 7.368788 27.824377 17.651020 0.000108 -0.000075 0.000018 df H 4.303316 19.979505 8.601764 0.000107 0.000192 0.000048 df H 3.859274 21.892140 5.818044 0.000006 0.000047 0.000074 df H 2.323262 22.730329 8.722460 -0.000060 -0.000201 -0.000053 df H 14.339564 23.421668 2.043520 0.000071 -0.000004 0.000084 df H 17.205457 21.711394 2.688901 -0.000211 0.000038 0.000086 df H 16.008650 23.911172 4.958913 -0.000222 -0.000250 -0.000077 df H 15.578411 17.851332 23.689120 -0.000089 0.000104 -0.000002 df H 13.247342 17.046287 21.380014 0.000029 0.000076 -0.000087 df H 12.296801 18.493386 24.303175 -0.000031 -0.000128 -0.000032 df H 13.351466 27.341277 22.192839 0.000123 0.000075 -0.000075 df H 10.188034 28.236992 21.397841 -0.000186 -0.000002 -0.000190 df H 12.412771 30.597765 22.410762 0.000141 0.000063 0.000078 df H 22.098494 32.603042 14.879600 -0.000151 -0.000057 -0.000242 df H 25.024694 32.527030 16.595726 0.000223 -0.000031 -0.000109 df H 22.505276 34.564040 17.629200 -0.000050 0.000116 0.000253 df H 21.423899 32.213726 4.218563 0.000236 0.000134 0.000114 df H 21.444295 28.813847 4.325355 -0.000164 0.000040 -0.000009 df H 24.198516 30.545456 5.237197 -0.000132 -0.000003 0.000202 df H 8.699900 29.921644 9.924873 0.000092 -0.000047 -0.000146 df H 10.535157 32.645984 9.042028 -0.000126 0.000149 -0.000072 df H 11.436470 30.771224 11.736863 -0.000161 -0.000168 0.000191 df H 25.107911 20.793671 2.059213 0.000165 0.000063 -0.000138 df H 22.205891 19.136428 2.685735 -0.000352 -0.000025 -0.000305 df H 24.732140 19.015876 4.933669 0.000274 -0.000221 0.000162 df H 29.098632 30.507723 6.058453 -0.000034 0.000127 0.000039 df H 30.520159 31.381480 9.008980 -0.000146 -0.000072 -0.000147 df H 27.153112 31.046880 8.801108 0.000116 -0.000109 0.000069 df H 33.441842 27.678206 17.659512 -0.000069 -0.000346 0.000176 df H 32.391923 24.460046 17.827230 -0.000078 0.000145 0.000001 df H 32.259379 26.455105 20.587444 -0.000032 0.000037 -0.000327 df H 19.607903 22.190568 23.778555 -0.000193 -0.000078 0.000254 df H 20.060232 24.603403 21.453382 -0.000118 0.000203 -0.000206 df H 21.815345 24.714856 24.361080 0.000257 0.000269 0.000137 df H 31.450827 21.687731 21.389650 0.000122 0.000014 0.000028 df H 32.371159 18.568479 22.359640 0.000121 0.000164 -0.000014 df H 29.082188 19.415089 22.209456 -0.000098 0.000034 0.000004 df H 29.082304 9.185449 14.828721 0.000106 -0.000019 -0.000048 df H 27.540008 6.726548 16.589333 -0.000141 -0.000093 0.000132 df H 30.587489 7.864533 17.576752 0.000062 -0.000047 -0.000109 df H 26.592241 8.444626 5.260213 0.000088 0.000070 0.000105 df H 29.277764 10.273129 4.274847 0.000001 0.000169 0.000090 df H 26.192378 11.693126 4.408383 -0.000193 0.000120 0.000234 df H 33.524655 22.212009 10.038673 -0.000072 0.000214 -0.000036 df H 34.985115 19.319931 8.998366 0.000063 -0.000174 -0.000119 df H 32.961845 19.322655 11.730077 -0.000023 -0.000208 0.000081 df H 17.362953 12.636091 2.043324 -0.000132 -0.000128 -0.000141 df H 17.349208 15.959739 2.765218 -0.000051 0.000012 -0.000021 df H 16.074183 13.754675 4.980941 -0.000006 -0.000037 0.000046 df H 24.090778 4.416891 6.050387 0.000089 0.000108 0.000080 df H 24.022810 2.639134 8.935642 -0.000134 0.000160 -0.000125 df H 25.378840 5.750793 8.907983 -0.000080 0.000057 0.000045 df H 18.548259 3.585102 20.469504 -0.000055 0.000212 -0.000022 df H 19.125326 1.880347 17.595686 0.000003 0.000065 0.000098 df H 16.839850 4.387511 17.635600 -0.000028 -0.000005 0.000131 df H 23.169184 14.983350 21.519913 -0.000138 0.000031 0.000119 df H 22.328665 13.433308 24.423606 -0.000125 0.000124 -0.000132 df H 21.249017 16.591267 23.788230 0.000069 -0.000256 0.000031 df binding energy -20.8433789Ha -567.17744eV -13079.679kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5005713Ha Electrostatic = 3.4163661Ha Exchange-correlation = 7.3360861Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011821Ha ===================== Total DFT-D energy = -18979.0257889Ha Total Energy Binding E Time Iter Ef -18979.025789Ha -20.8433789Ha 358.7m 14 Df binding energy extrapolated to T=0K -20.8433789 Ha -567.17744 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 384 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.784777 11.110211 9.356331 2 S 7.489978 11.427826 11.392282 3 Au 8.375869 9.949188 4.642814 4 S 7.220652 10.540269 2.579362 5 Au 9.538633 12.830378 7.019135 6 Au 11.557682 14.082794 8.506060 7 Au 7.236944 13.393714 5.531156 8 Au 7.760520 8.177077 6.977513 9 Au 5.662524 9.323038 8.433510 10 Au 8.491243 5.907227 5.502979 11 Au 12.355733 11.926423 7.035225 12 Au 14.446557 10.737950 8.410282 13 Au 11.623401 14.220753 5.662819 14 Au 14.318559 10.727463 5.560316 15 Au 7.154587 11.084642 6.986155 16 S 3.960460 8.333679 9.828108 17 S 16.198987 10.384051 4.084334 18 Au 12.695999 8.977102 7.023389 19 Au 11.545787 10.456693 9.373774 20 S 12.464601 11.399800 11.426307 21 Au 10.784909 11.442689 4.671076 22 S 11.877721 12.204929 2.632635 23 Au 12.723269 6.592278 8.498290 24 S 11.134476 16.282968 4.510204 25 S 11.560190 15.992590 9.986886 26 Au 10.478748 7.010303 7.009036 27 S 14.387343 5.638176 9.960563 28 Au 12.826321 6.482291 5.653440 29 S 14.886847 5.902587 4.547429 30 S 16.387537 9.862214 9.538544 31 Au 8.394265 5.765609 8.351477 32 S 6.664306 4.511973 9.473150 33 S 7.247068 4.443372 4.038877 34 S 6.586184 15.196462 4.063278 35 Au 9.598171 8.391516 9.361405 36 S 9.934976 7.133184 11.417083 37 Au 10.875868 8.607762 4.649239 38 S 10.962576 7.291453 2.600529 39 Au 7.119932 13.483986 8.376973 40 Au 5.542654 9.311427 5.586942 41 S 4.025049 7.838263 4.429628 42 S 6.905058 15.578427 9.553199 43 Au 5.295279 6.417798 9.578334 44 Au 5.622462 6.121007 4.302920 45 Au 9.238435 15.820756 9.685200 46 Au 8.851043 15.763495 4.343857 47 Au 15.417313 7.727029 9.663518 48 Au 15.556977 8.143388 4.368065 49 Au 10.937887 5.238695 3.752768 50 S 10.976266 3.065174 4.667913 51 Au 11.053921 3.337176 6.996302 52 Au 10.605463 5.202244 10.257264 53 S 11.230889 3.132366 9.322917 54 Au 13.672668 13.176062 3.800159 55 S 15.543567 14.274119 4.723160 56 Au 15.228330 14.262755 7.045355 57 Au 13.814538 12.947260 10.275563 58 S 15.285853 14.550182 9.371221 59 Au 5.455967 11.598412 3.720778 60 S 3.554260 12.667299 4.613272 61 Au 3.695693 12.406551 6.937395 62 Au 5.491031 11.815823 10.207342 63 S 3.392306 12.323167 9.260930 64 Au 10.000738 9.987764 7.008511 65 C 3.851891 8.373863 2.678936 66 C 6.800587 3.059305 5.169757 67 C 2.565600 8.169716 8.636456 68 C 7.130323 4.256502 11.234887 69 C 3.081315 14.083211 9.687611 70 C 2.132552 11.589913 4.172446 71 C 8.195518 11.918545 1.861174 72 C 7.286575 9.742749 12.089384 73 C 6.442456 15.253521 11.303247 74 C 12.153752 17.325521 8.866103 75 C 11.709658 16.163777 2.766568 76 C 5.612259 16.263768 5.208102 77 C 12.580411 10.689341 1.868686 78 C 15.331090 16.048936 4.297219 79 C 16.972891 13.961173 9.802477 80 C 11.108007 12.421946 12.127625 81 C 16.374480 10.414082 11.295446 82 C 15.227330 4.439034 8.845040 83 C 14.535210 5.461387 2.797118 84 C 17.619950 10.666945 5.220423 85 C 9.281498 7.435105 1.878406 86 C 12.648361 2.401325 4.292494 87 C 9.867454 1.973612 9.738667 88 C 11.480847 7.804200 12.145914 89 H 3.285217 7.597881 2.147515 90 H 4.827283 8.523580 2.204913 91 H 3.293989 9.317461 2.667422 92 H 6.472794 3.425398 6.148256 93 H 7.698458 2.439209 5.285544 94 H 6.002021 2.479796 4.690355 95 H 1.849230 7.447662 9.048022 96 H 2.913807 7.842339 7.651039 97 H 2.099791 9.160153 8.555638 98 H 7.910366 3.487297 11.270696 99 H 6.235793 3.909672 11.767049 100 H 7.506512 5.178720 11.688671 101 H 2.976286 14.150746 10.778156 102 H 2.140369 14.383075 9.208611 103 H 3.899395 14.724026 9.340517 104 H 2.277217 10.572699 4.551857 105 H 2.042240 11.584822 3.078776 106 H 1.229417 12.028372 4.615727 107 H 7.588171 12.394213 1.081384 108 H 9.104736 11.489175 1.422905 109 H 8.471413 12.653247 2.624144 110 H 8.243740 9.446518 12.535742 111 H 7.010192 9.020507 11.313816 112 H 6.507187 9.786278 12.860687 113 H 7.065292 14.468381 11.743945 114 H 5.391275 14.942373 11.323250 115 H 6.568555 16.191640 11.859264 116 H 11.694019 17.252787 7.873945 117 H 13.242498 17.212563 8.782080 118 H 11.909279 18.290502 9.328971 119 H 11.337039 17.046770 2.232367 120 H 11.347832 15.247631 2.288879 121 H 12.805303 16.163959 2.771405 122 H 4.603789 15.833852 5.252017 123 H 5.574965 17.275511 4.784835 124 H 6.051919 16.283430 6.210880 125 H 13.286534 11.003537 1.089688 126 H 11.750851 10.126562 1.421230 127 H 13.087685 10.062768 2.610785 128 H 15.398333 16.143992 3.205995 129 H 16.150573 16.606364 4.767347 130 H 14.368808 16.429302 4.657346 131 H 17.696661 14.646676 9.345011 132 H 17.141068 12.943699 9.433764 133 H 17.070928 13.999439 10.894406 134 H 10.376056 11.742743 12.583070 135 H 10.615417 13.019560 11.352641 136 H 11.544183 13.078539 12.891328 137 H 16.643061 11.476653 11.318915 138 H 17.130080 9.826016 11.832212 139 H 15.389631 10.274023 11.752738 140 H 15.389693 4.860730 7.847021 141 H 14.573545 3.559536 8.778697 142 H 16.186202 4.161732 9.301217 143 H 14.072008 4.468704 2.783585 144 H 15.493125 5.436306 2.262152 145 H 13.860410 6.187736 2.332816 146 H 17.740484 11.754089 5.312237 147 H 18.513326 10.223667 4.761730 148 H 17.442657 10.225109 6.207290 149 H 9.188079 6.686731 1.081280 150 H 9.180805 8.445530 1.463290 151 H 8.506091 7.278661 2.635801 152 H 12.748291 2.337318 3.201727 153 H 12.712324 1.396569 4.728538 154 H 13.429904 3.043188 4.713902 155 H 9.815316 1.897154 10.831995 156 H 10.120687 0.995037 9.311236 157 H 8.911265 2.321771 9.332358 158 H 12.260604 7.928847 11.387848 159 H 11.815821 7.108600 12.924416 160 H 11.244496 8.779721 12.588189 ---------------------------------------------------------------------- Energy is -20.843378859 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.689 4.544 Dihedral: 7 39 9 40 -5.020 -5.496 Dihedral: 40 9 31 10 5.332 5.258 Dihedral: 10 31 23 28 -4.991 -5.341 Dihedral: 28 23 12 14 5.057 4.829 Dihedral: 14 12 6 13 -4.900 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 384 -18979.0257889 -0.0000233 0.000529 0.008724 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624625Ha -20.4422145Ha 1.48E-02 358.8m 1 Ef -18978.617664Ha -20.4352538Ha 1.15E-02 358.8m 2 Ef -18978.625473Ha -20.4430628Ha 2.53E-03 358.9m 3 Ef -18978.624763Ha -20.4423532Ha 1.22E-03 358.9m 4 Ef -18978.624657Ha -20.4422472Ha 8.39E-04 359.0m 5 Ef -18978.624620Ha -20.4422100Ha 5.82E-04 359.0m 6 Ef -18978.624618Ha -20.4422081Ha 9.16E-05 359.1m 7 Ef -18978.624640Ha -20.4422295Ha 3.87E-05 359.1m 8 Ef -18978.624644Ha -20.4422338Ha 1.82E-05 359.2m 9 Ef -18978.624645Ha -20.4422352Ha 1.06E-05 359.2m 10 Ef -18978.624647Ha -20.4422367Ha 4.50E-06 359.3m 11 Ef -18978.624648Ha -20.4422376Ha 2.09E-06 359.3m 12 Ef -18978.624648Ha -20.4422380Ha 9.02E-07 359.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16999Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11768Ha -3.202eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.600265 20.992874 17.680089 -0.000096 0.000035 0.000306 df S 14.154049 21.596173 21.527218 0.000315 0.000143 -0.000131 df Au 15.826459 18.801002 8.771656 -0.000128 -0.000032 -0.000160 df S 13.643610 19.920543 4.873380 0.000344 0.000346 -0.000117 df Au 18.025483 24.246492 13.266554 0.000138 -0.000136 0.000114 df Au 21.843770 26.611147 16.075590 -0.000901 -0.000324 -0.000067 df Au 13.676059 25.310185 10.453302 0.001020 0.000207 0.000134 df Au 14.664828 15.452742 13.186008 -0.000040 0.000113 0.000028 df Au 10.700434 17.618877 15.938335 0.000829 -0.000621 -0.000075 df Au 16.045172 11.162677 10.399368 -0.000103 0.000772 -0.000400 df Au 23.346324 22.536209 13.293086 -0.000045 0.000037 -0.000023 df Au 27.299831 20.294031 15.892083 0.000141 0.000755 0.000076 df Au 21.962948 26.873068 10.701287 0.000658 0.000124 0.000032 df Au 27.057657 20.270278 10.507421 -0.000010 -0.000886 0.000047 df Au 13.520110 20.945444 13.200657 0.000059 -0.000026 -0.000190 df S 7.484608 15.745741 18.572682 0.000099 0.000115 0.000069 df S 30.610592 19.618630 7.721409 -0.000145 0.000116 -0.000129 df Au 23.991462 16.964646 13.272887 0.000096 -0.000076 -0.000157 df Au 21.816864 19.761626 17.713763 0.000053 -0.000123 0.000004 df S 23.554952 21.542266 21.592870 0.000201 -0.000219 0.000060 df Au 20.378499 21.624857 8.826098 -0.000008 -0.000026 0.000159 df S 22.443952 23.065419 4.973878 -0.000041 0.000204 0.000032 df Au 24.043999 12.457135 16.059865 0.000348 0.000677 -0.000085 df S 21.042384 30.771838 8.522423 -0.000214 0.000023 -0.000197 df S 21.842199 30.223702 18.869767 0.000175 0.000373 0.000109 df Au 19.801949 13.247395 13.243064 0.000416 0.000181 -0.000113 df S 27.189952 10.656824 18.819915 -0.000189 0.000094 -0.000084 df Au 24.238647 12.251358 10.680907 -0.000694 -0.000722 -0.000137 df S 28.132476 11.149165 8.595645 0.000020 0.000212 -0.000121 df S 30.968813 18.639173 18.024406 0.000011 -0.000221 -0.000474 df Au 15.862876 10.895942 15.783261 0.000078 -0.000850 0.000096 df S 12.594797 8.524606 17.900598 -0.000029 0.000056 -0.000196 df S 13.693730 8.395785 7.633430 -0.000027 0.000161 0.000078 df S 12.449277 28.718740 7.680181 0.000157 -0.000397 -0.000266 df Au 18.137715 15.857093 17.689936 0.000053 -0.000115 0.000157 df S 18.776278 13.479113 21.573837 -0.000067 -0.000142 -0.000263 df Au 20.552578 16.267577 8.785523 0.000005 0.000046 -0.000191 df S 20.715210 13.779229 4.915129 -0.000055 -0.000038 0.000403 df Au 13.455563 25.478857 15.831985 -0.000902 0.000050 0.000167 df Au 10.472946 17.596551 10.556996 -0.001110 0.000556 -0.000029 df S 7.607039 14.813613 8.370785 0.000051 0.000048 0.000042 df S 13.046503 29.438091 18.052149 -0.000217 0.000048 -0.000005 df Au 10.006942 12.124404 18.102380 0.000004 -0.000143 -0.000099 df Au 10.625538 11.569244 8.129164 0.000135 -0.000046 -0.000093 df Au 17.454488 29.897453 18.299403 0.000028 0.000216 -0.000027 df Au 16.728404 29.788087 8.209708 0.000092 -0.000094 -0.000089 df Au 29.136590 14.604424 18.260868 0.000072 -0.000039 -0.000141 df Au 29.399254 15.382347 8.258189 0.000152 -0.000066 -0.000124 df Au 20.667809 9.899570 7.091444 0.000021 -0.000014 -0.000048 df S 20.740314 5.791947 8.821238 0.000180 -0.000283 -0.000063 df Au 20.888481 6.305706 13.221000 0.000019 -0.000008 0.000065 df Au 20.044479 9.830896 19.382290 0.000061 -0.000057 0.000325 df S 21.226804 5.919488 17.616785 -0.000091 0.000250 0.000027 df Au 25.836451 24.897852 7.181368 -0.000111 0.000202 0.000045 df S 29.373682 26.969906 8.924806 -0.000124 -0.000049 0.000167 df Au 28.777769 26.951325 13.314059 -0.000006 0.000033 -0.000082 df Au 26.105136 24.467694 19.418640 -0.000021 0.000049 0.000015 df S 28.882996 27.497824 17.708763 0.000172 -0.000180 0.000203 df Au 10.310993 21.920428 7.031674 -0.000111 -0.000073 0.000065 df S 6.717633 23.940463 8.718288 -0.000116 -0.000054 -0.000238 df Au 6.983558 23.444768 13.110377 0.000044 0.000117 -0.000161 df Au 10.377046 22.328864 19.289296 -0.000064 -0.000096 0.000143 df S 6.410671 23.285291 17.501039 0.000273 -0.000058 -0.000002 df Au 18.898156 18.873515 13.243437 0.000177 -0.000256 0.000058 df C 7.279377 15.827537 5.062159 -0.000061 -0.000076 0.000389 df C 12.848466 5.782474 9.770154 0.000033 -0.000289 0.000328 df C 4.850174 15.434265 16.320333 -0.000176 0.000005 -0.000190 df C 13.472737 8.040567 21.231184 0.000086 -0.000102 0.000322 df C 5.818901 26.609891 18.309961 0.000038 0.000171 0.000018 df C 4.030698 21.905944 7.883440 -0.000009 -0.000009 -0.000004 df C 15.486933 22.523615 3.515704 -0.000040 -0.000226 0.000070 df C 13.769920 18.410854 22.846825 -0.000042 -0.000105 0.000055 df C 12.173072 28.824826 21.359103 0.000116 -0.000041 -0.000097 df C 22.964025 32.741487 16.750584 -0.000092 -0.000435 0.000226 df C 22.129938 30.546313 5.227717 0.000153 0.000019 -0.000178 df C 10.610123 30.735647 9.843661 -0.000113 0.000244 0.000462 df C 23.770752 20.200107 3.531075 0.000094 -0.000010 -0.000048 df C 28.976324 30.324457 8.118244 -0.000017 0.000027 0.000004 df C 32.070682 26.388906 18.526498 -0.000094 -0.000105 -0.000001 df C 20.990326 23.472447 22.920276 -0.000067 -0.000016 -0.000101 df C 30.946555 19.682129 21.344247 -0.000040 0.000147 0.000225 df C 28.777668 8.391716 16.710043 0.000091 -0.000101 0.000162 df C 27.470430 10.316359 5.288634 0.000154 0.000130 0.000537 df C 33.296332 20.152742 9.869704 0.000071 0.000066 0.000178 df C 17.538331 14.052787 3.548747 -0.000020 0.000063 0.000047 df C 23.898036 4.536336 8.110463 0.000049 0.000014 0.000030 df C 18.651038 3.728357 18.404025 -0.000249 -0.000139 -0.000135 df C 21.696546 14.750373 22.952511 0.000481 0.000194 0.000255 df H 6.211296 14.359401 4.057285 -0.000220 -0.000055 -0.000321 df H 9.122333 16.113471 4.166888 -0.000003 -0.000102 -0.000213 df H 6.222300 17.608942 5.041319 0.000036 0.000045 0.000087 df H 12.226556 6.474765 11.617994 0.000131 -0.000250 -0.000175 df H 14.545308 4.611539 9.991805 -0.000103 0.000001 -0.000064 df H 11.340459 4.685438 8.864859 0.000205 0.000036 -0.000083 df H 3.496126 14.070965 17.099318 0.000023 -0.000007 0.000008 df H 5.509741 14.812834 14.459702 0.000083 0.000199 0.000019 df H 3.970597 17.306113 16.164509 0.000105 -0.000002 0.000099 df H 14.946611 6.586923 21.299939 -0.000062 0.000171 -0.000130 df H 11.781130 7.387063 22.236268 -0.000018 0.000169 -0.000149 df H 14.184243 9.782479 22.090224 0.000092 -0.000273 0.000020 df H 5.622009 26.736057 20.370908 -0.000036 0.000123 0.000066 df H 4.039122 27.173550 17.406264 -0.000066 -0.000067 -0.000041 df H 7.362304 27.823085 17.653002 0.000049 -0.000142 0.000019 df H 4.301781 19.983356 8.600081 0.000084 0.000212 0.000014 df H 3.860564 21.896553 5.816773 -0.000002 0.000026 0.000114 df H 2.324574 22.736402 8.720716 -0.000068 -0.000141 -0.000021 df H 14.339741 23.424557 2.042544 0.000067 0.000040 -0.000029 df H 17.203797 21.711072 2.685221 -0.000150 0.000025 0.000011 df H 16.011130 23.910730 4.958155 -0.000197 -0.000209 0.000020 df H 15.579428 17.853148 23.690007 -0.000074 0.000150 -0.000012 df H 13.248025 17.046242 21.380940 0.000021 0.000107 -0.000109 df H 12.297132 18.493718 24.304246 -0.000025 -0.000130 -0.000042 df H 13.348985 27.341098 22.192753 0.000039 0.000139 -0.000075 df H 10.186598 28.237845 21.398231 -0.000097 0.000046 -0.000131 df H 12.411349 30.597106 22.409722 0.000086 -0.000096 0.000011 df H 22.096794 32.601681 14.875481 -0.000090 -0.000080 -0.000153 df H 25.021386 32.528728 16.593171 0.000134 -0.000002 -0.000100 df H 22.501653 34.565524 17.623791 0.000005 0.000089 0.000252 df H 21.424450 32.213271 4.215903 0.000130 0.000153 0.000012 df H 21.448406 28.814366 4.324948 -0.000047 0.000113 -0.000035 df H 24.200065 30.545114 5.237016 -0.000259 -0.000155 0.000183 df H 8.703524 29.925800 9.928958 0.000104 0.000093 -0.000108 df H 10.538723 32.646889 9.043996 -0.000189 -0.000077 0.000029 df H 11.441462 30.773365 11.737755 -0.000262 -0.000169 0.000005 df H 25.106855 20.793436 2.060744 0.000108 0.000033 -0.000053 df H 22.204293 19.136999 2.683284 -0.000274 -0.000026 -0.000325 df H 24.728208 19.016245 4.933992 0.000264 -0.000148 0.000094 df H 29.105293 30.502903 6.056217 0.000034 0.000148 0.000077 df H 30.526768 31.376345 9.005750 -0.000077 -0.000023 -0.000179 df H 27.158822 31.046743 8.797808 0.000097 -0.000078 0.000087 df H 33.437487 27.686930 17.663572 -0.000001 -0.000251 0.000137 df H 32.392871 24.466675 17.829853 -0.000046 0.000095 0.000008 df H 32.255334 26.460865 20.590229 0.000025 0.000025 -0.000272 df H 19.608322 22.188332 23.781501 -0.000161 0.000007 0.000270 df H 20.057801 24.601846 21.456976 -0.000147 0.000191 -0.000164 df H 21.813791 24.712883 24.363978 0.000181 0.000225 0.000131 df H 31.454365 21.690097 21.388267 0.000095 0.000041 0.000026 df H 32.373164 18.570394 22.360475 0.000157 0.000126 0.000108 df H 29.084841 19.418598 22.207408 -0.000104 0.000023 -0.000051 df H 29.084496 9.190314 14.825057 0.000079 -0.000034 0.000026 df H 27.540976 6.730897 16.583808 -0.000158 -0.000015 0.000156 df H 30.589281 7.867000 17.572463 0.000067 -0.000027 -0.000090 df H 26.595598 8.440126 5.260775 0.000048 0.000078 0.000036 df H 29.280750 10.270034 4.277500 0.000035 0.000166 0.000040 df H 26.194238 11.687551 4.409842 -0.000269 0.000110 0.000162 df H 33.520938 22.206700 10.046106 -0.000156 0.000054 -0.000039 df H 34.984795 19.317036 9.002520 -0.000042 -0.000147 -0.000055 df H 32.959565 19.315126 11.732225 -0.000055 -0.000110 -0.000174 df H 17.361936 12.639849 2.041292 -0.000136 -0.000070 -0.000152 df H 17.348510 15.962318 2.765046 -0.000090 -0.000076 -0.000030 df H 16.073048 13.756952 4.979778 0.000045 -0.000012 0.000036 df H 24.084845 4.414723 6.049250 0.000047 0.000098 0.000149 df H 24.018744 2.637472 8.934116 -0.000125 0.000170 -0.000143 df H 25.376604 5.747783 8.905332 -0.000136 -0.000017 0.000018 df H 18.554906 3.583951 20.470078 -0.000002 0.000219 -0.000065 df H 19.129591 1.879180 17.595657 0.000029 -0.000008 0.000084 df H 16.844200 4.387088 17.637376 0.000064 0.000022 0.000135 df H 23.170553 14.986231 21.520514 -0.000135 0.000031 0.000116 df H 22.329182 13.436276 24.424208 -0.000137 0.000096 -0.000133 df H 21.247941 16.593895 23.787327 0.000070 -0.000208 0.000040 df binding energy -20.8433982Ha -567.17796eV -13079.691kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.4997325Ha Electrostatic = 3.4150799Ha Exchange-correlation = 7.3364922Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011602Ha ===================== Total DFT-D energy = -18979.0258082Ha Total Energy Binding E Time Iter Ef -18979.025808Ha -20.8433982Ha 359.6m 14 Df binding energy extrapolated to T=0K -20.8433982 Ha -567.17796 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 385 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.784482 11.108950 9.355900 2 S 7.490000 11.428203 11.391713 3 Au 8.375001 9.949062 4.641760 4 S 7.219888 10.541497 2.578881 5 Au 9.538675 12.830691 7.020358 6 Au 11.559225 14.082012 8.506836 7 Au 7.237059 13.393573 5.531649 8 Au 7.760293 8.177239 6.977735 9 Au 5.662426 9.323508 8.434204 10 Au 8.490739 5.907034 5.503108 11 Au 12.354343 11.925648 7.034398 12 Au 14.446448 10.739139 8.409728 13 Au 11.622292 14.220615 5.662877 14 Au 14.318296 10.726569 5.560288 15 Au 7.154534 11.083852 6.985487 16 S 3.960684 8.332287 9.828240 17 S 16.198428 10.381732 4.085994 18 Au 12.695735 8.977304 7.023709 19 Au 11.544987 10.457402 9.373720 20 S 12.464744 11.399676 11.426455 21 Au 10.783837 11.443381 4.670570 22 S 11.876828 12.205694 2.632063 23 Au 12.723536 6.592032 8.498514 24 S 11.135150 16.283755 4.509872 25 S 11.558394 15.993694 9.985451 26 Au 10.478740 7.010220 7.007927 27 S 14.388303 5.639348 9.959070 28 Au 12.826540 6.483139 5.652093 29 S 14.887065 5.899884 4.548619 30 S 16.387990 9.863426 9.538105 31 Au 8.394273 5.765884 8.352142 32 S 6.664879 4.511027 9.472588 33 S 7.246410 4.442858 4.039437 34 S 6.587873 15.197302 4.064177 35 Au 9.598066 8.391212 9.361111 36 S 9.935978 7.132840 11.416383 37 Au 10.875956 8.608431 4.649098 38 S 10.962017 7.291654 2.600974 39 Au 7.120377 13.482831 8.377926 40 Au 5.542044 9.311694 5.586522 41 S 4.025472 7.839026 4.429628 42 S 6.903912 15.577967 9.552786 43 Au 5.295446 6.415958 9.579367 44 Au 5.622793 6.122180 4.301768 45 Au 9.236517 15.821051 9.683627 46 Au 8.852290 15.763177 4.344390 47 Au 15.418420 7.728328 9.663235 48 Au 15.557415 8.139987 4.370045 49 Au 10.936933 5.238627 3.752631 50 S 10.975302 3.064966 4.667998 51 Au 11.053708 3.336836 6.996252 52 Au 10.607082 5.202286 10.256666 53 S 11.232741 3.132458 9.322401 54 Au 13.672061 13.175376 3.800216 55 S 15.543883 14.271859 4.722804 56 Au 15.228539 14.262027 7.045497 57 Au 13.814243 12.947746 10.275902 58 S 15.284224 14.551222 9.371074 59 Au 5.456343 11.599791 3.721002 60 S 3.554818 12.668747 4.613519 61 Au 3.695540 12.406437 6.937713 62 Au 5.491296 11.815926 10.207456 63 S 3.392381 12.322045 9.261151 64 Au 10.000474 9.987434 7.008125 65 C 3.852080 8.375572 2.678779 66 C 6.799115 3.059954 5.170143 67 C 2.566602 8.167461 8.636348 68 C 7.129466 4.254885 11.235059 69 C 3.079230 14.081348 9.689214 70 C 2.132954 11.592126 4.171737 71 C 8.195332 11.918984 1.860430 72 C 7.286728 9.742605 12.090019 73 C 6.441712 15.253441 11.302750 74 C 12.152039 17.326049 8.864027 75 C 11.710659 16.164413 2.766389 76 C 5.614635 16.264604 5.209041 77 C 12.578940 10.689436 1.868565 78 C 15.333610 16.047012 4.295990 79 C 16.971074 13.964408 9.803801 80 C 11.107602 12.421084 12.128888 81 C 16.376212 10.415334 11.294889 82 C 15.228486 4.440705 8.842574 83 C 14.536725 5.459182 2.798624 84 C 17.619660 10.664372 5.222822 85 C 9.280885 7.436415 1.877916 86 C 12.646296 2.400525 4.291872 87 C 9.869704 1.972961 9.738990 88 C 11.481318 7.805561 12.145946 89 H 3.286876 7.598668 2.147022 90 H 4.827331 8.526882 2.205022 91 H 3.292699 9.318251 2.667751 92 H 6.470015 3.426298 6.147977 93 H 7.697046 2.440321 5.287435 94 H 6.001113 2.479427 4.691081 95 H 1.850070 7.446034 9.048569 96 H 2.915629 7.838614 7.651745 97 H 2.101149 9.158000 8.553890 98 H 7.909406 3.485650 11.271443 99 H 6.234305 3.909065 11.766926 100 H 7.505978 5.176665 11.689643 101 H 2.975039 14.148112 10.779820 102 H 2.137411 14.379624 9.210998 103 H 3.895964 14.723343 9.341566 104 H 2.276405 10.574736 4.550967 105 H 2.042922 11.587157 3.078104 106 H 1.230112 12.031586 4.614804 107 H 7.588264 12.395742 1.080868 108 H 9.103857 11.489004 1.420958 109 H 8.472725 12.653014 2.623743 110 H 8.244278 9.447479 12.536212 111 H 7.010553 9.020483 11.314306 112 H 6.507362 9.786454 12.861253 113 H 7.063979 14.468286 11.743899 114 H 5.390516 14.942824 11.323456 115 H 6.567803 16.191291 11.858714 116 H 11.693120 17.252067 7.871766 117 H 13.240747 17.213462 8.780728 118 H 11.907362 18.291287 9.326109 119 H 11.337331 17.046529 2.230960 120 H 11.350008 15.247906 2.288664 121 H 12.806123 16.163778 2.771310 122 H 4.605706 15.836051 5.254178 123 H 5.576852 17.275989 4.785877 124 H 6.054561 16.284564 6.211352 125 H 13.285975 11.003413 1.090499 126 H 11.750006 10.126864 1.419933 127 H 13.085604 10.062964 2.610956 128 H 15.401858 16.141441 3.204812 129 H 16.154070 16.603647 4.765638 130 H 14.371830 16.429229 4.655599 131 H 17.694356 14.651292 9.347160 132 H 17.141569 12.947207 9.435152 133 H 17.068788 14.002487 10.895880 134 H 10.376277 11.741560 12.584629 135 H 10.614131 13.018736 11.354543 136 H 11.543361 13.077495 12.892862 137 H 16.644933 11.477905 11.318183 138 H 17.131141 9.827029 11.832654 139 H 15.391035 10.275880 11.751654 140 H 15.390853 4.863305 7.845082 141 H 14.574057 3.561837 8.775773 142 H 16.187150 4.163037 9.298947 143 H 14.073785 4.466322 2.783882 144 H 15.494706 5.434668 2.263556 145 H 13.861394 6.184786 2.333588 146 H 17.738516 11.751279 5.316170 147 H 18.513156 10.222135 4.763928 148 H 17.441451 10.221124 6.208426 149 H 9.187541 6.688720 1.080205 150 H 9.180436 8.446895 1.463200 151 H 8.505491 7.279866 2.635185 152 H 12.745151 2.336171 3.201125 153 H 12.710172 1.395690 4.727730 154 H 13.428720 3.041596 4.712499 155 H 9.818833 1.896545 10.832299 156 H 10.122943 0.994419 9.311221 157 H 8.913567 2.321547 9.333297 158 H 12.261329 7.930372 11.388165 159 H 11.816094 7.110171 12.924734 160 H 11.243926 8.781111 12.587711 ---------------------------------------------------------------------- Energy is -20.843398200 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.687 4.544 Dihedral: 7 39 9 40 -5.014 -5.496 Dihedral: 40 9 31 10 5.328 5.258 Dihedral: 10 31 23 28 -4.960 -5.341 Dihedral: 28 23 12 14 5.034 4.829 Dihedral: 14 12 6 13 -4.898 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 385 -18979.0258082 -0.0000193 0.000537 0.014304 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624640Ha -20.4422300Ha 1.48E-02 359.7m 1 Ef -18978.617664Ha -20.4352540Ha 1.15E-02 359.8m 2 Ef -18978.625479Ha -20.4430694Ha 2.52E-03 359.8m 3 Ef -18978.624776Ha -20.4423658Ha 1.23E-03 359.9m 4 Ef -18978.624669Ha -20.4422590Ha 8.44E-04 359.9m 5 Ef -18978.624631Ha -20.4422211Ha 5.84E-04 360.0m 6 Ef -18978.624629Ha -20.4422186Ha 9.17E-05 360.0m 7 Ef -18978.624650Ha -20.4422398Ha 3.87E-05 360.1m 8 Ef -18978.624654Ha -20.4422441Ha 1.82E-05 360.1m 9 Ef -18978.624655Ha -20.4422454Ha 1.06E-05 360.2m 10 Ef -18978.624657Ha -20.4422470Ha 4.46E-06 360.2m 11 Ef -18978.624658Ha -20.4422478Ha 2.08E-06 360.3m 12 Ef -18978.624658Ha -20.4422483Ha 8.97E-07 360.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17001Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11772Ha -3.203eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.598792 20.989754 17.678457 -0.000033 -0.000049 0.000229 df S 14.152951 21.593944 21.526377 0.000200 0.000248 -0.000221 df Au 15.825589 18.801847 8.770489 -0.000164 -0.000015 -0.000204 df S 13.643010 19.924255 4.873318 0.000226 0.000327 -0.000011 df Au 18.025043 24.247138 13.267850 0.000136 -0.000108 0.000137 df Au 21.845906 26.609775 16.076539 -0.000857 -0.000350 0.000016 df Au 13.676598 25.310039 10.453841 0.001047 0.000161 0.000139 df Au 14.664499 15.452902 13.186599 0.000013 0.000110 0.000061 df Au 10.700537 17.620005 15.938931 0.000919 -0.000521 -0.000074 df Au 16.043827 11.162365 10.400886 -0.000025 0.000848 -0.000321 df Au 23.343578 22.535082 13.291418 -0.000124 -0.000010 -0.000047 df Au 27.299218 20.296535 15.891507 0.000149 0.000770 0.000008 df Au 21.960618 26.872821 10.700386 0.000627 0.000100 0.000026 df Au 27.056278 20.269442 10.507485 -0.000025 -0.000902 0.000024 df Au 13.519232 20.944633 13.199479 0.000044 -0.000103 -0.000203 df S 7.482612 15.743304 18.569972 -0.000058 0.000104 0.000031 df S 30.611815 19.615250 7.727387 -0.000339 0.000237 -0.000176 df Au 23.991092 16.965194 13.273700 0.000131 0.000011 -0.000161 df Au 21.815107 19.764413 17.713233 0.000002 -0.000081 -0.000031 df S 23.553371 21.543866 21.592867 0.000207 -0.000191 0.000044 df Au 20.377961 21.624999 8.824636 0.000030 -0.000030 0.000156 df S 22.443607 23.065168 4.972293 -0.000004 0.000216 0.000002 df Au 24.044224 12.457336 16.059921 0.000432 0.000626 0.000075 df S 21.043216 30.772186 8.520294 -0.000251 0.000059 -0.000141 df S 21.840081 30.227268 18.864209 0.000144 0.000224 0.000186 df Au 19.801123 13.246812 13.241587 0.000238 0.000173 -0.000198 df S 27.193788 10.656907 18.814146 -0.000276 0.000174 -0.000039 df Au 24.238676 12.252571 10.678217 -0.000596 -0.000743 -0.000272 df S 28.132122 11.145009 8.596689 0.000014 0.000277 -0.000114 df S 30.968364 18.642009 18.025533 -0.000041 -0.000184 -0.000312 df Au 15.863112 10.896608 15.785194 0.000068 -0.000852 0.000101 df S 12.596044 8.523571 17.901900 0.000001 0.000071 -0.000321 df S 13.692386 8.391785 7.636983 -0.000015 -0.000076 0.000163 df S 12.449657 28.722831 7.684235 0.000264 -0.000258 -0.000235 df Au 18.138920 15.856644 17.689009 0.000030 -0.000069 0.000121 df S 18.780346 13.479747 21.573348 0.000001 -0.000165 -0.000241 df Au 20.551778 16.267770 8.786005 0.000012 0.000057 -0.000148 df S 20.711733 13.779472 4.915021 -0.000007 -0.000059 0.000422 df Au 13.455493 25.477201 15.833615 -0.000901 0.000045 0.000228 df Au 10.471883 17.597006 10.555660 -0.001206 0.000518 -0.000122 df S 7.609165 14.814797 8.367895 0.000138 -0.000017 0.000263 df S 13.045390 29.436769 18.053270 -0.000043 0.000087 -0.000040 df Au 10.006369 12.121857 18.103722 0.000035 -0.000239 -0.000036 df Au 10.626463 11.570046 8.127181 0.000042 0.000093 -0.000127 df Au 17.451948 29.898304 18.295824 -0.000158 0.000196 -0.000066 df Au 16.729067 29.788083 8.211241 0.000005 -0.000169 -0.000084 df Au 29.138844 14.606081 18.259698 0.000102 -0.000021 -0.000125 df Au 29.399910 15.377455 8.262963 0.000127 -0.000264 -0.000064 df Au 20.665417 9.899452 7.091062 -0.000002 -0.000032 -0.000037 df S 20.739799 5.791672 8.820815 0.000286 -0.000307 -0.000047 df Au 20.887217 6.305549 13.220209 -0.000028 -0.000002 0.000074 df Au 20.047465 9.831795 19.380733 0.000058 -0.000026 0.000288 df S 21.228595 5.919631 17.615327 -0.000027 0.000270 -0.000031 df Au 25.835881 24.895921 7.181771 -0.000107 0.000172 0.000063 df S 29.374000 26.967160 8.924380 -0.000096 -0.000141 0.000054 df Au 28.778065 26.950564 13.314776 0.000009 0.000015 0.000070 df Au 26.103576 24.469340 19.419151 -0.000008 0.000042 0.000011 df S 28.880847 27.499494 17.708799 0.000161 -0.000164 0.000144 df Au 10.312089 21.923483 7.032415 -0.000019 -0.000112 0.000036 df S 6.717773 23.942211 8.718659 -0.000113 0.000000 -0.000249 df Au 6.983229 23.444878 13.110943 0.000052 0.000074 -0.000107 df Au 10.377429 22.328219 19.289020 0.000079 -0.000073 0.000160 df S 6.410549 23.284727 17.501187 0.000239 -0.000007 -0.000065 df Au 18.897514 18.873408 13.242828 0.000185 -0.000274 0.000119 df C 7.282901 15.830342 5.058177 -0.000086 0.000020 0.000085 df C 12.845021 5.783071 9.776452 0.000047 -0.000106 -0.000035 df C 4.851802 15.429471 16.314544 -0.000169 0.000004 0.000021 df C 13.471217 8.039955 21.233542 -0.000008 -0.000226 0.000133 df C 5.816689 26.608076 18.312940 0.000047 0.000167 0.000126 df C 4.030948 21.907662 7.882456 0.000046 -0.000025 -0.000062 df C 15.487640 22.526930 3.515484 -0.000192 -0.000154 0.000099 df C 13.769633 18.407973 22.847031 -0.000055 -0.000309 0.000124 df C 12.174297 28.823515 21.361029 0.000078 0.000126 -0.000092 df C 22.960832 32.743520 16.740491 0.000038 -0.000173 0.000114 df C 22.129868 30.544653 5.225138 0.000196 0.000201 -0.000061 df C 10.614295 30.738031 9.851412 -0.000124 0.000153 0.000092 df C 23.769560 20.198925 3.531051 -0.000022 -0.000057 -0.000072 df C 28.979709 30.322192 8.115920 -0.000082 0.000006 -0.000064 df C 32.068242 26.392461 18.529069 -0.000334 -0.000102 -0.000024 df C 20.988368 23.472453 22.921599 -0.000081 0.000102 -0.000061 df C 30.947188 19.683413 21.344878 0.000151 0.000060 -0.000001 df C 28.781068 8.394703 16.699408 0.000162 -0.000226 -0.000037 df C 27.472176 10.314290 5.288808 0.000218 0.000104 0.000670 df C 33.296116 20.147189 9.880214 0.000467 0.000099 0.000179 df C 17.534292 14.054862 3.548995 -0.000161 -0.000016 -0.000060 df C 23.896802 4.535879 8.109639 -0.000083 0.000066 0.000051 df C 18.652683 3.728640 18.404588 -0.000293 -0.000129 -0.000060 df C 21.699556 14.753139 22.951618 0.000338 0.000208 0.000207 df H 6.216227 14.360933 4.054287 -0.000183 -0.000038 -0.000215 df H 9.126430 16.116964 4.164526 -0.000011 -0.000108 -0.000189 df H 6.224657 17.610920 5.037779 0.000043 0.000026 0.000101 df H 12.220763 6.477629 11.623360 0.000035 -0.000223 0.000003 df H 14.541911 4.612220 10.002343 0.000015 -0.000076 -0.000062 df H 11.337747 4.683406 8.873048 0.000191 0.000008 -0.000002 df H 3.497069 14.066650 17.093042 0.000049 0.000000 0.000007 df H 5.514668 14.805491 14.455314 0.000172 0.000116 -0.000139 df H 3.971647 17.301128 16.155007 0.000039 0.000100 0.000103 df H 14.944307 6.585308 21.304529 0.000004 0.000144 -0.000108 df H 11.778620 7.388969 22.239321 -0.000087 0.000180 -0.000015 df H 14.183658 9.781835 22.093308 0.000131 -0.000139 0.000161 df H 5.620167 26.732492 20.373849 -0.000030 0.000115 0.000012 df H 4.036134 27.170339 17.409919 -0.000061 -0.000095 -0.000054 df H 7.358453 27.823568 17.656323 0.000038 -0.000121 0.000010 df H 4.300798 19.984394 8.598429 0.000067 0.000119 0.000020 df H 3.860516 21.898906 5.815747 -0.000026 0.000007 0.000097 df H 2.325247 22.739219 8.720048 -0.000104 -0.000070 0.000018 df H 14.340384 23.429237 2.043183 0.000090 0.000030 -0.000065 df H 17.203357 21.713034 2.682561 -0.000005 -0.000036 -0.000097 df H 16.014668 23.912972 4.958407 -0.000155 -0.000143 0.000097 df H 15.579779 17.852131 23.690027 -0.000049 0.000178 -0.000032 df H 13.248631 17.043433 21.380972 0.000033 0.000152 -0.000094 df H 12.296490 18.491194 24.304053 -0.000046 -0.000105 -0.000047 df H 13.350412 27.339628 22.194498 0.000036 0.000103 -0.000022 df H 10.187992 28.236680 21.402575 -0.000033 0.000075 -0.000056 df H 12.412832 30.595096 22.411643 0.000030 -0.000278 -0.000059 df H 22.094504 32.598338 14.865582 -0.000072 -0.000099 -0.000097 df H 25.017955 32.531868 16.584870 -0.000022 0.000027 -0.000064 df H 22.496950 34.568425 17.610090 0.000079 -0.000010 0.000186 df H 21.424586 32.210507 4.211072 0.000077 0.000144 -0.000076 df H 21.448141 28.812226 4.322688 -0.000012 0.000050 -0.000135 df H 24.200031 30.540778 5.233495 -0.000256 -0.000248 0.000152 df H 8.706075 29.931970 9.939076 0.000039 0.000199 -0.000077 df H 10.543099 32.650375 9.055007 -0.000236 -0.000168 0.000100 df H 11.447778 30.773511 11.745418 -0.000160 -0.000153 0.000234 df H 25.108093 20.791345 2.062819 0.000055 0.000007 0.000002 df H 22.204619 19.136475 2.680549 -0.000145 0.000007 -0.000308 df H 24.724701 19.014822 4.935113 0.000245 -0.000104 0.000060 df H 29.110758 30.498888 6.053843 0.000071 0.000147 0.000073 df H 30.531411 31.373088 9.003370 0.000036 0.000048 -0.000149 df H 27.162426 31.047751 8.793672 -0.000005 0.000001 0.000117 df H 33.434732 27.692285 17.666959 0.000105 -0.000113 0.000041 df H 32.393362 24.470232 17.832541 0.000008 -0.000040 -0.000008 df H 32.252174 26.463809 20.593370 0.000071 -0.000007 -0.000116 df H 19.607740 22.187956 23.783517 -0.000081 0.000129 0.000228 df H 20.054016 24.600908 21.459487 -0.000105 0.000075 -0.000008 df H 21.811032 24.712944 24.364780 0.000064 0.000088 -0.000007 df H 31.454328 21.691867 21.389846 0.000090 0.000155 0.000023 df H 32.372740 18.571215 22.362592 0.000169 0.000077 0.000213 df H 29.084800 19.419558 22.207375 -0.000209 -0.000020 -0.000034 df H 29.087445 9.196863 14.816089 0.000043 -0.000045 0.000079 df H 27.543543 6.734853 16.570888 -0.000153 0.000035 0.000168 df H 30.592289 7.868566 17.561827 0.000068 -0.000011 -0.000035 df H 26.597874 8.437677 5.258535 0.000028 0.000045 -0.000009 df H 29.283080 10.269298 4.278448 0.000060 0.000167 0.000016 df H 26.195796 11.685522 4.409563 -0.000340 0.000159 0.000090 df H 33.519048 22.200663 10.060410 -0.000190 -0.000049 -0.000021 df H 34.985308 19.313159 9.014158 -0.000168 -0.000079 0.000020 df H 32.955622 19.306763 11.740748 -0.000119 -0.000099 -0.000185 df H 17.358035 12.643301 2.040920 -0.000098 0.000060 -0.000045 df H 17.344709 15.964754 2.766362 -0.000115 -0.000108 -0.000034 df H 16.069372 13.758709 4.980026 0.000097 0.000018 -0.000008 df H 24.082977 4.415264 6.048102 0.000023 0.000099 0.000078 df H 24.017715 2.636211 8.932109 -0.000089 0.000090 -0.000112 df H 25.376373 5.746206 8.905029 -0.000067 0.000005 0.000065 df H 18.557718 3.584762 20.470792 0.000023 0.000208 -0.000032 df H 19.130852 1.879109 17.596183 0.000043 -0.000078 0.000046 df H 16.845818 4.387601 17.637798 0.000032 0.000043 0.000074 df H 23.174201 14.989129 21.519877 -0.000057 0.000040 0.000072 df H 22.332803 13.439054 24.423627 -0.000091 -0.000024 -0.000070 df H 21.250169 16.597240 23.785654 0.000051 -0.000071 0.000067 df binding energy -20.8434149Ha -567.17842eV -13079.702kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5069467Ha Electrostatic = 3.4227930Ha Exchange-correlation = 7.3359832Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011666Ha ===================== Total DFT-D energy = -18979.0258250Ha Total Energy Binding E Time Iter Ef -18979.025825Ha -20.8434149Ha 360.5m 14 Df binding energy extrapolated to T=0K -20.8434149 Ha -567.17842 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 386 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.783702 11.107300 9.355036 2 S 7.489419 11.427023 11.391268 3 Au 8.374541 9.949509 4.641143 4 S 7.219570 10.543461 2.578849 5 Au 9.538442 12.831033 7.021044 6 Au 11.560356 14.081286 8.507338 7 Au 7.237344 13.393496 5.531934 8 Au 7.760119 8.177324 6.978047 9 Au 5.662480 9.324105 8.434519 10 Au 8.490028 5.906869 5.503912 11 Au 12.352889 11.925052 7.033515 12 Au 14.446124 10.740464 8.409423 13 Au 11.621058 14.220485 5.662400 14 Au 14.317566 10.726127 5.560321 15 Au 7.154070 11.083422 6.984864 16 S 3.959628 8.330998 9.826806 17 S 16.199075 10.379943 4.089157 18 Au 12.695539 8.977594 7.024140 19 Au 11.544058 10.458877 9.373439 20 S 12.463907 11.400523 11.426453 21 Au 10.783553 11.443457 4.669796 22 S 11.876645 12.205561 2.631224 23 Au 12.723655 6.592138 8.498544 24 S 11.135590 16.283940 4.508746 25 S 11.557273 15.995581 9.982509 26 Au 10.478303 7.009911 7.007146 27 S 14.390333 5.639392 9.956017 28 Au 12.826555 6.483782 5.650669 29 S 14.886878 5.897685 4.549172 30 S 16.387752 9.864926 9.538701 31 Au 8.394397 5.766237 8.353165 32 S 6.665540 4.510480 9.473277 33 S 7.245699 4.440742 4.041317 34 S 6.588075 15.199468 4.066322 35 Au 9.598703 8.390974 9.360621 36 S 9.938131 7.133175 11.416124 37 Au 10.875533 8.608533 4.649353 38 S 10.960177 7.291782 2.600917 39 Au 7.120340 13.481954 8.378788 40 Au 5.541482 9.311934 5.585815 41 S 4.026597 7.839653 4.428099 42 S 6.903323 15.577268 9.553379 43 Au 5.295142 6.414610 9.580077 44 Au 5.623282 6.122604 4.300719 45 Au 9.235173 15.821501 9.681733 46 Au 8.852641 15.763175 4.345202 47 Au 15.419612 7.729205 9.662616 48 Au 15.557762 8.137399 4.372572 49 Au 10.935668 5.238564 3.752429 50 S 10.975029 3.064821 4.667774 51 Au 11.053039 3.336753 6.995833 52 Au 10.608662 5.202762 10.255842 53 S 11.233689 3.132534 9.321629 54 Au 13.671759 13.174354 3.800430 55 S 15.544051 14.270406 4.722579 56 Au 15.228696 14.261624 7.045876 57 Au 13.813418 12.948617 10.276172 58 S 15.283086 14.552106 9.371093 59 Au 5.456923 11.601408 3.721394 60 S 3.554893 12.669672 4.613716 61 Au 3.695365 12.406495 6.938012 62 Au 5.491499 11.815585 10.207310 63 S 3.392316 12.321747 9.261229 64 Au 10.000134 9.987377 7.007803 65 C 3.853945 8.377056 2.676672 66 C 6.797293 3.060269 5.173476 67 C 2.567463 8.164924 8.633285 68 C 7.128661 4.254561 11.236307 69 C 3.078059 14.080387 9.690790 70 C 2.133086 11.593035 4.171216 71 C 8.195706 11.920738 1.860314 72 C 7.286576 9.741080 12.090128 73 C 6.442360 15.252748 11.303770 74 C 12.150349 17.327125 8.858687 75 C 11.710622 16.163534 2.765024 76 C 5.616843 16.265866 5.213143 77 C 12.578309 10.688811 1.868552 78 C 15.335401 16.045813 4.294760 79 C 16.969783 13.966289 9.805161 80 C 11.106566 12.421087 12.129588 81 C 16.376547 10.416013 11.295223 82 C 15.230285 4.442285 8.836946 83 C 14.537649 5.458087 2.798717 84 C 17.619546 10.661433 5.228384 85 C 9.278748 7.437513 1.878047 86 C 12.645643 2.400284 4.291436 87 C 9.870575 1.973111 9.739288 88 C 11.482910 7.807025 12.145473 89 H 3.289486 7.599479 2.145436 90 H 4.829499 8.528730 2.203772 91 H 3.293946 9.319298 2.665878 92 H 6.466949 3.427814 6.150817 93 H 7.695248 2.440682 5.293012 94 H 5.999677 2.478352 4.695415 95 H 1.850569 7.443750 9.045248 96 H 2.918236 7.834728 7.649423 97 H 2.101705 9.155362 8.548861 98 H 7.908187 3.484795 11.273871 99 H 6.232977 3.910074 11.768542 100 H 7.505669 5.176324 11.691275 101 H 2.974064 14.146226 10.781376 102 H 2.135830 14.377924 9.212932 103 H 3.893925 14.723598 9.343324 104 H 2.275884 10.575286 4.550093 105 H 2.042897 11.588402 3.077561 106 H 1.230468 12.033077 4.614451 107 H 7.588605 12.398218 1.081206 108 H 9.103624 11.490043 1.419550 109 H 8.474597 12.654200 2.623876 110 H 8.244464 9.446941 12.536223 111 H 7.010874 9.018996 11.314323 112 H 6.507022 9.785119 12.861151 113 H 7.064734 14.467508 11.744822 114 H 5.391253 14.942208 11.325755 115 H 6.568588 16.190228 11.859731 116 H 11.691908 17.250297 7.866527 117 H 13.238932 17.215123 8.776335 118 H 11.904873 18.292823 9.318858 119 H 11.337403 17.045066 2.228403 120 H 11.349868 15.246773 2.287468 121 H 12.806105 16.161484 2.769447 122 H 4.607056 15.839317 5.259533 123 H 5.579168 17.277834 4.791704 124 H 6.057903 16.284641 6.215408 125 H 13.286631 11.002306 1.091597 126 H 11.750179 10.126587 1.418485 127 H 13.083748 10.062211 2.611549 128 H 15.404750 16.139317 3.203556 129 H 16.156527 16.601923 4.764378 130 H 14.373737 16.429762 4.653411 131 H 17.692898 14.654126 9.348952 132 H 17.141829 12.949089 9.436574 133 H 17.067115 14.004045 10.897542 134 H 10.375969 11.741360 12.585695 135 H 10.612128 13.018240 11.355871 136 H 11.541901 13.077527 12.893286 137 H 16.644913 11.478841 11.319019 138 H 17.130916 9.827464 11.833774 139 H 15.391014 10.276388 11.751637 140 H 15.392413 4.866770 7.840337 141 H 14.575415 3.563931 8.768936 142 H 16.188742 4.163866 9.293319 143 H 14.074989 4.465026 2.782697 144 H 15.495939 5.434279 2.264057 145 H 13.862218 6.183712 2.333440 146 H 17.737516 11.748085 5.323740 147 H 18.513428 10.220083 4.770087 148 H 17.439364 10.216699 6.212937 149 H 9.185477 6.690547 1.080008 150 H 9.178425 8.448184 1.463896 151 H 8.503546 7.280795 2.635316 152 H 12.744162 2.336457 3.200518 153 H 12.709627 1.395023 4.726669 154 H 13.428598 3.040762 4.712339 155 H 9.820322 1.896974 10.832677 156 H 10.123611 0.994382 9.311499 157 H 8.914423 2.321818 9.333521 158 H 12.263259 7.931906 11.387829 159 H 11.818010 7.111641 12.924427 160 H 11.245105 8.782881 12.586826 ---------------------------------------------------------------------- Energy is -20.843414948 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.689 4.544 Dihedral: 7 39 9 40 -5.023 -5.496 Dihedral: 40 9 31 10 5.321 5.258 Dihedral: 10 31 23 28 -4.941 -5.341 Dihedral: 28 23 12 14 5.021 4.829 Dihedral: 14 12 6 13 -4.898 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 386 -18979.0258250 -0.0000167 0.000670 0.006151 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624637Ha -20.4422266Ha 1.48E-02 360.6m 1 Ef -18978.617685Ha -20.4352745Ha 1.15E-02 360.7m 2 Ef -18978.625498Ha -20.4430884Ha 2.53E-03 360.7m 3 Ef -18978.624789Ha -20.4423794Ha 1.23E-03 360.8m 4 Ef -18978.624684Ha -20.4422735Ha 8.42E-04 360.8m 5 Ef -18978.624646Ha -20.4422361Ha 5.83E-04 360.9m 6 Ef -18978.624644Ha -20.4422342Ha 9.16E-05 360.9m 7 Ef -18978.624666Ha -20.4422555Ha 3.88E-05 361.0m 8 Ef -18978.624670Ha -20.4422598Ha 1.82E-05 361.0m 9 Ef -18978.624671Ha -20.4422612Ha 1.06E-05 361.1m 10 Ef -18978.624673Ha -20.4422627Ha 4.74E-06 361.1m 11 Ef -18978.624674Ha -20.4422635Ha 2.19E-06 361.2m 12 Ef -18978.624674Ha -20.4422640Ha 9.24E-07 361.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17001Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11774Ha -3.204eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.598252 20.987752 17.677012 0.000027 -0.000115 0.000118 df S 14.152195 21.594107 21.525866 0.000044 0.000271 -0.000227 df Au 15.824957 18.801605 8.769804 -0.000175 0.000001 -0.000230 df S 13.641255 19.924929 4.873500 0.000004 0.000158 0.000114 df Au 18.025060 24.247917 13.269035 0.000103 -0.000090 0.000141 df Au 21.847768 26.608833 16.078431 -0.000820 -0.000293 0.000150 df Au 13.678039 25.309223 10.453921 0.001084 0.000117 0.000164 df Au 14.664372 15.452433 13.187189 0.000078 0.000078 0.000088 df Au 10.701651 17.621011 15.940141 0.000996 -0.000436 -0.000077 df Au 16.042354 11.162209 10.401728 0.000015 0.000897 -0.000222 df Au 23.341919 22.534199 13.290567 -0.000171 -0.000071 -0.000058 df Au 27.299469 20.297809 15.890262 0.000139 0.000773 -0.000062 df Au 21.959254 26.873048 10.700713 0.000589 0.000105 0.000012 df Au 27.055140 20.268259 10.507159 0.000009 -0.000923 -0.000002 df Au 13.518869 20.943956 13.198952 0.000018 -0.000147 -0.000193 df S 7.483362 15.741399 18.570052 -0.000211 0.000014 -0.000070 df S 30.610646 19.610546 7.729895 -0.000348 0.000305 -0.000103 df Au 23.990593 16.965459 13.274719 0.000163 0.000090 -0.000145 df Au 21.814290 19.765927 17.712801 -0.000015 -0.000034 -0.000051 df S 23.553763 21.543470 21.592560 0.000188 -0.000149 0.000021 df Au 20.376518 21.625450 8.824262 0.000049 -0.000015 0.000149 df S 22.441729 23.065555 4.971970 0.000019 0.000161 -0.000044 df Au 24.044780 12.457432 16.060131 0.000518 0.000581 0.000192 df S 21.044423 30.772515 8.519576 -0.000271 0.000053 -0.000123 df S 21.837186 30.227874 18.862231 0.000037 0.000030 0.000197 df Au 19.800249 13.245901 13.240503 0.000001 0.000151 -0.000233 df S 27.196376 10.658460 18.812089 -0.000243 0.000194 -0.000043 df Au 24.239513 12.253124 10.676537 -0.000487 -0.000770 -0.000386 df S 28.132349 11.139893 8.598456 0.000024 0.000327 -0.000038 df S 30.968799 18.644139 18.026156 -0.000086 -0.000131 -0.000048 df Au 15.864397 10.896311 15.785529 0.000133 -0.000798 0.000031 df S 12.597005 8.522752 17.902201 0.000017 0.000074 -0.000282 df S 13.690949 8.391304 7.637110 -0.000025 -0.000265 0.000243 df S 12.451737 28.724277 7.685551 0.000242 0.000012 -0.000070 df Au 18.139118 15.856284 17.687901 0.000008 -0.000035 0.000057 df S 18.781632 13.479935 21.573022 0.000108 -0.000137 -0.000135 df Au 20.551544 16.267653 8.786783 0.000003 0.000062 -0.000092 df S 20.711117 13.779740 4.914382 0.000027 -0.000078 0.000356 df Au 13.455681 25.475673 15.834330 -0.000888 0.000021 0.000263 df Au 10.471353 17.597813 10.555278 -0.001249 0.000511 -0.000184 df S 7.610000 14.816473 8.366708 0.000198 -0.000091 0.000337 df S 13.044740 29.435599 18.052948 0.000146 0.000096 -0.000035 df Au 10.006827 12.120286 18.105430 0.000015 -0.000243 0.000018 df Au 10.626730 11.572236 8.125353 -0.000018 0.000181 -0.000133 df Au 17.449623 29.897803 18.294288 -0.000269 0.000174 -0.000081 df Au 16.730760 29.787056 8.211852 -0.000061 -0.000229 -0.000082 df Au 29.140241 14.608308 18.260014 0.000111 0.000012 -0.000097 df Au 29.400052 15.372145 8.266888 0.000124 -0.000343 -0.000009 df Au 20.663966 9.899739 7.090872 -0.000029 -0.000097 -0.000000 df S 20.738473 5.792641 8.821127 0.000286 -0.000232 -0.000000 df Au 20.886376 6.306512 13.219796 -0.000074 0.000009 0.000059 df Au 20.049294 9.832356 19.379142 0.000049 -0.000029 0.000223 df S 21.231278 5.919935 17.614185 -0.000008 0.000215 -0.000084 df Au 25.834551 24.894533 7.182443 -0.000097 0.000141 0.000091 df S 29.373948 26.964583 8.923699 -0.000079 -0.000173 -0.000053 df Au 28.777717 26.949535 13.314911 0.000022 0.000007 0.000210 df Au 26.103062 24.469501 19.419406 0.000008 0.000016 0.000023 df S 28.877968 27.500834 17.707987 0.000076 -0.000128 0.000042 df Au 10.312965 21.925559 7.032874 0.000049 -0.000128 -0.000002 df S 6.718737 23.943819 8.719161 -0.000066 0.000041 -0.000216 df Au 6.983080 23.444653 13.111200 0.000048 0.000050 -0.000072 df Au 10.378197 22.328687 19.288349 0.000201 -0.000027 0.000160 df S 6.410699 23.283418 17.500847 0.000207 0.000068 -0.000114 df Au 18.896789 18.873449 13.242535 0.000176 -0.000269 0.000173 df C 7.282920 15.833329 5.056671 -0.000034 0.000044 -0.000189 df C 12.842278 5.785173 9.777056 0.000147 0.000131 -0.000278 df C 4.853997 15.426372 16.314834 -0.000028 0.000053 0.000114 df C 13.469353 8.038188 21.233857 -0.000101 -0.000178 -0.000125 df C 5.813769 26.605069 18.314852 0.000063 0.000110 0.000147 df C 4.031715 21.909779 7.881050 0.000081 -0.000054 -0.000069 df C 15.488040 22.527738 3.515178 -0.000181 -0.000078 0.000069 df C 13.769906 18.408400 22.847806 -0.000076 -0.000327 0.000144 df C 12.173091 28.823779 21.360734 0.000021 0.000129 -0.000145 df C 22.958559 32.744510 16.737233 0.000094 0.000099 -0.000099 df C 22.130665 30.545610 5.224339 0.000088 0.000221 0.000047 df C 10.618582 30.738199 9.852400 0.000069 -0.000105 -0.000158 df C 23.767334 20.199168 3.532109 -0.000096 -0.000158 -0.000036 df C 28.982682 30.319934 8.114225 -0.000170 -0.000009 -0.000063 df C 32.065938 26.396536 18.530773 -0.000430 -0.000101 -0.000065 df C 20.988655 23.470017 22.923303 -0.000073 0.000129 0.000043 df C 30.949323 19.684919 21.343992 0.000204 -0.000037 -0.000227 df C 28.783070 8.397584 16.695419 0.000129 -0.000222 -0.000194 df C 27.474656 10.310497 5.289134 0.000152 0.000171 0.000522 df C 33.294007 20.143041 9.883122 0.000473 0.000079 0.000198 df C 17.533635 14.057729 3.548487 -0.000206 -0.000011 -0.000124 df C 23.894609 4.534910 8.108695 -0.000092 0.000164 0.000051 df C 18.656600 3.728331 18.404969 -0.000230 -0.000006 0.000020 df C 21.698933 14.755582 22.951023 0.000072 0.000114 0.000075 df H 6.218027 14.361769 4.054842 -0.000146 -0.000013 -0.000068 df H 9.126129 16.122097 4.163612 -0.000054 -0.000110 -0.000134 df H 6.221816 17.612230 5.037304 0.000017 0.000047 0.000125 df H 12.217852 6.479783 11.624243 -0.000018 -0.000247 0.000088 df H 14.538957 4.613877 10.004164 0.000079 -0.000086 -0.000051 df H 11.334100 4.684495 8.875709 0.000096 -0.000055 0.000042 df H 3.499678 14.063159 17.093633 0.000061 -0.000044 0.000014 df H 5.517051 14.800934 14.456110 0.000173 0.000074 -0.000133 df H 3.973087 17.297757 16.154048 0.000019 0.000158 0.000111 df H 14.943031 6.583657 21.306808 0.000085 0.000053 -0.000068 df H 11.776246 7.386551 22.239087 -0.000152 0.000158 0.000089 df H 14.180301 9.780055 22.095639 0.000130 -0.000068 0.000248 df H 5.617986 26.728158 20.375830 -0.000027 0.000110 -0.000014 df H 4.032174 27.165309 17.412985 -0.000002 -0.000125 -0.000044 df H 7.352858 27.823819 17.658158 -0.000008 -0.000095 0.000008 df H 4.299805 19.985872 8.596392 0.000046 0.000050 0.000006 df H 3.861671 21.901460 5.814184 -0.000049 -0.000020 0.000059 df H 2.326363 22.742678 8.718319 -0.000115 -0.000016 0.000041 df H 14.340389 23.431174 2.043541 0.000051 0.000056 -0.000146 df H 17.202343 21.711906 2.680447 0.000082 -0.000080 -0.000156 df H 16.018029 23.913211 4.958373 -0.000076 -0.000000 0.000211 df H 15.580886 17.853280 23.689917 0.000021 0.000164 -0.000029 df H 13.248495 17.043235 21.382404 0.000034 0.000139 -0.000111 df H 12.297223 18.492439 24.305290 -0.000073 -0.000076 -0.000050 df H 13.348634 27.340267 22.195582 -0.000009 0.000106 -0.000009 df H 10.187086 28.236959 21.403278 0.000071 0.000095 0.000007 df H 12.411226 30.595694 22.410661 0.000004 -0.000316 -0.000072 df H 22.094956 32.595609 14.861988 -0.000004 -0.000099 0.000081 df H 25.015626 32.533592 16.585270 -0.000147 0.000022 -0.000022 df H 22.492066 34.569523 17.604115 0.000132 -0.000117 0.000102 df H 21.423295 32.209919 4.208928 0.000041 0.000134 -0.000154 df H 21.451497 28.812617 4.321143 0.000042 0.000110 -0.000192 df H 24.201104 30.543298 5.231891 -0.000173 -0.000302 0.000126 df H 8.708886 29.935085 9.941545 -0.000060 0.000233 -0.000049 df H 10.548478 32.651012 9.057174 -0.000219 -0.000204 0.000146 df H 11.452188 30.774371 11.746447 -0.000154 -0.000095 0.000241 df H 25.105944 20.790926 2.064097 -0.000022 -0.000024 0.000075 df H 22.203742 19.135928 2.681712 0.000054 0.000088 -0.000229 df H 24.722121 19.016084 4.936406 0.000141 0.000017 -0.000075 df H 29.114995 30.495177 6.051996 0.000079 0.000128 0.000038 df H 30.535669 31.369406 9.001875 0.000121 0.000091 -0.000100 df H 27.165994 31.048555 8.790607 -0.000030 0.000052 0.000114 df H 33.431469 27.698129 17.668826 0.000168 -0.000006 -0.000056 df H 32.393778 24.474218 17.834820 0.000045 -0.000150 -0.000007 df H 32.248632 26.467522 20.595702 0.000091 -0.000054 0.000057 df H 19.610103 22.184562 23.785826 0.000034 0.000258 0.000140 df H 20.051550 24.597208 21.462400 -0.000107 -0.000006 0.000093 df H 21.810512 24.711153 24.365633 -0.000030 -0.000007 -0.000126 df H 31.456376 21.693458 21.388942 0.000065 0.000176 0.000000 df H 32.373946 18.572486 22.362960 0.000145 0.000053 0.000278 df H 29.087116 19.421619 22.206718 -0.000149 -0.000033 -0.000073 df H 29.091035 9.201378 14.813280 0.000018 -0.000072 0.000134 df H 27.544527 6.738723 16.564737 -0.000149 0.000055 0.000172 df H 30.593112 7.869757 17.559567 0.000082 0.000002 0.000044 df H 26.599091 8.434447 5.257717 0.000030 0.000026 -0.000008 df H 29.286881 10.264382 4.281488 0.000030 0.000176 0.000057 df H 26.200789 11.682877 4.408711 -0.000267 0.000088 0.000112 df H 33.515422 22.196274 10.064812 -0.000227 -0.000145 0.000004 df H 34.983718 19.310272 9.017156 -0.000202 -0.000074 0.000032 df H 32.953494 19.302197 11.743090 -0.000110 -0.000020 -0.000284 df H 17.356475 12.646411 2.040556 -0.000076 0.000106 -0.000006 df H 17.346251 15.967633 2.765667 -0.000101 -0.000145 -0.000020 df H 16.068167 13.763341 4.979405 0.000070 0.000033 0.000004 df H 24.079163 4.414234 6.046819 0.000007 0.000096 0.000008 df H 24.015459 2.634754 8.931091 -0.000040 -0.000032 -0.000059 df H 25.375672 5.744012 8.903352 -0.000040 -0.000013 0.000084 df H 18.562195 3.583786 20.471234 0.000032 0.000173 0.000002 df H 19.135173 1.878934 17.596047 0.000032 -0.000114 0.000007 df H 16.849129 4.385676 17.637801 -0.000012 0.000012 0.000002 df H 23.175389 14.991275 21.520416 0.000079 0.000058 0.000012 df H 22.332690 13.442510 24.424432 -0.000015 -0.000151 0.000016 df H 21.248682 16.600936 23.783398 0.000013 0.000138 0.000123 df binding energy -20.8434265Ha -567.17874eV -13079.709kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5098367Ha Electrostatic = 3.4251411Ha Exchange-correlation = 7.3365092Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011625Ha ===================== Total DFT-D energy = -18979.0258366Ha Total Energy Binding E Time Iter Ef -18979.025837Ha -20.8434265Ha 361.4m 14 Df binding energy extrapolated to T=0K -20.8434265 Ha -567.17874 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 387 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.783417 11.106240 9.354272 2 S 7.489019 11.427109 11.390998 3 Au 8.374207 9.949381 4.640781 4 S 7.218641 10.543819 2.578945 5 Au 9.538451 12.831445 7.021671 6 Au 11.561341 14.080788 8.508339 7 Au 7.238107 13.393064 5.531977 8 Au 7.760051 8.177076 6.978360 9 Au 5.663070 9.324637 8.435159 10 Au 8.489248 5.906787 5.504358 11 Au 12.352011 11.924584 7.033065 12 Au 14.446257 10.741138 8.408765 13 Au 11.620337 14.220605 5.662574 14 Au 14.316964 10.725501 5.560149 15 Au 7.153878 11.083064 6.984584 16 S 3.960025 8.329989 9.826848 17 S 16.198456 10.377454 4.090484 18 Au 12.695275 8.977734 7.024679 19 Au 11.543625 10.459678 9.373211 20 S 12.464115 11.400314 11.426291 21 Au 10.782789 11.443696 4.669598 22 S 11.875652 12.205766 2.631053 23 Au 12.723950 6.592189 8.498655 24 S 11.136229 16.284114 4.508365 25 S 11.555741 15.995902 9.981463 26 Au 10.477840 7.009429 7.006572 27 S 14.391703 5.640214 9.954929 28 Au 12.826998 6.484074 5.649780 29 S 14.886998 5.894977 4.550107 30 S 16.387983 9.866053 9.539031 31 Au 8.395077 5.766080 8.353342 32 S 6.666048 4.510046 9.473437 33 S 7.244938 4.440487 4.041384 34 S 6.589175 15.200233 4.067019 35 Au 9.598808 8.390784 9.360034 36 S 9.938812 7.133274 11.415952 37 Au 10.875409 8.608471 4.649765 38 S 10.959851 7.291924 2.600579 39 Au 7.120440 13.481146 8.379166 40 Au 5.541202 9.312362 5.585612 41 S 4.027039 7.840540 4.427471 42 S 6.902979 15.576648 9.553209 43 Au 5.295385 6.413779 9.580981 44 Au 5.623423 6.123763 4.299752 45 Au 9.233943 15.821236 9.680921 46 Au 8.853537 15.762631 4.345525 47 Au 15.420351 7.730384 9.662783 48 Au 15.557838 8.134589 4.374649 49 Au 10.934900 5.238717 3.752328 50 S 10.974327 3.065334 4.667939 51 Au 11.052594 3.337262 6.995615 52 Au 10.609629 5.203059 10.255000 53 S 11.235108 3.132695 9.321026 54 Au 13.671056 13.173620 3.800785 55 S 15.544024 14.269043 4.722218 56 Au 15.228512 14.261080 7.045947 57 Au 13.813146 12.948702 10.276307 58 S 15.281563 14.552815 9.370663 59 Au 5.457386 11.602506 3.721637 60 S 3.555403 12.670523 4.613982 61 Au 3.695287 12.406376 6.938148 62 Au 5.491905 11.815832 10.206955 63 S 3.392396 12.321054 9.261049 64 Au 9.999750 9.987399 7.007648 65 C 3.853955 8.378637 2.675875 66 C 6.795841 3.061382 5.173795 67 C 2.568625 8.163284 8.633438 68 C 7.127675 4.253626 11.236473 69 C 3.076514 14.078796 9.691802 70 C 2.133492 11.594156 4.170472 71 C 8.195918 11.921166 1.860152 72 C 7.286720 9.741306 12.090538 73 C 6.441722 15.252887 11.303614 74 C 12.149146 17.327649 8.856962 75 C 11.711044 16.164041 2.764601 76 C 5.619112 16.265954 5.213666 77 C 12.577131 10.688939 1.869111 78 C 15.336975 16.044618 4.293863 79 C 16.968563 13.968445 9.806063 80 C 11.106718 12.419798 12.130489 81 C 16.377676 10.416810 11.294754 82 C 15.231345 4.443810 8.834835 83 C 14.538962 5.456080 2.798889 84 C 17.618430 10.659239 5.229923 85 C 9.278400 7.439030 1.877778 86 C 12.644483 2.399771 4.290937 87 C 9.872647 1.972948 9.739490 88 C 11.482581 7.808318 12.145158 89 H 3.290438 7.599921 2.145730 90 H 4.829339 8.531446 2.203288 91 H 3.292443 9.319991 2.665626 92 H 6.465409 3.428953 6.151285 93 H 7.693685 2.441559 5.293976 94 H 5.997747 2.478928 4.696823 95 H 1.851950 7.441903 9.045561 96 H 2.919498 7.832317 7.649844 97 H 2.102467 9.153579 8.548354 98 H 7.907511 3.483921 11.275077 99 H 6.231721 3.908794 11.768418 100 H 7.503892 5.175382 11.692509 101 H 2.972910 14.143932 10.782425 102 H 2.133735 14.375263 9.214555 103 H 3.890965 14.723731 9.344295 104 H 2.275359 10.576068 4.549015 105 H 2.043508 11.589753 3.076733 106 H 1.231058 12.034907 4.613536 107 H 7.588607 12.399243 1.081395 108 H 9.103088 11.489446 1.418431 109 H 8.476376 12.654326 2.623858 110 H 8.245050 9.447549 12.536164 111 H 7.010802 9.018891 11.315081 112 H 6.507410 9.785777 12.861805 113 H 7.063793 14.467846 11.745396 114 H 5.390774 14.942355 11.326127 115 H 6.567738 16.190544 11.859211 116 H 11.692147 17.248853 7.864625 117 H 13.237699 17.216036 8.776547 118 H 11.902289 18.293404 9.315697 119 H 11.336719 17.044755 2.227269 120 H 11.351643 15.246980 2.286651 121 H 12.806673 16.162817 2.768597 122 H 4.608544 15.840965 5.260839 123 H 5.582014 17.278172 4.792850 124 H 6.060237 16.285096 6.215952 125 H 13.285493 11.002084 1.092273 126 H 11.749714 10.126297 1.419101 127 H 13.082383 10.062879 2.612233 128 H 15.406992 16.137353 3.202578 129 H 16.158780 16.599975 4.763587 130 H 14.375625 16.430188 4.651789 131 H 17.691172 14.657218 9.349940 132 H 17.142049 12.951199 9.437780 133 H 17.065241 14.006009 10.898776 134 H 10.377219 11.739565 12.586917 135 H 10.610823 13.016282 11.357413 136 H 11.541626 13.076579 12.893738 137 H 16.645997 11.479684 11.318541 138 H 17.131554 9.828137 11.833969 139 H 15.392239 10.277478 11.751289 140 H 15.394313 4.869159 7.838850 141 H 14.575936 3.565978 8.765681 142 H 16.189178 4.164496 9.292123 143 H 14.075633 4.463317 2.782264 144 H 15.497950 5.431677 2.265666 145 H 13.864860 6.182312 2.332990 146 H 17.735598 11.745762 5.326069 147 H 18.512586 10.218556 4.771673 148 H 17.438238 10.214283 6.214176 149 H 9.184651 6.692193 1.079816 150 H 9.179241 8.449708 1.463528 151 H 8.502908 7.283246 2.634988 152 H 12.742144 2.335912 3.199839 153 H 12.708433 1.394252 4.726130 154 H 13.428227 3.039600 4.711451 155 H 9.822690 1.896458 10.832911 156 H 10.125897 0.994289 9.311427 157 H 8.916175 2.320800 9.333522 158 H 12.263888 7.933041 11.388114 159 H 11.817951 7.113470 12.924853 160 H 11.244318 8.784837 12.585632 ---------------------------------------------------------------------- Energy is -20.843426518 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.699 4.544 Dihedral: 7 39 9 40 -5.048 -5.496 Dihedral: 40 9 31 10 5.314 5.258 Dihedral: 10 31 23 28 -4.943 -5.341 Dihedral: 28 23 12 14 5.025 4.829 Dihedral: 14 12 6 13 -4.908 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 387 -18979.0258366 -0.0000116 0.000522 0.011565 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624635Ha -20.4422252Ha 1.48E-02 361.5m 1 Ef -18978.617665Ha -20.4352549Ha 1.15E-02 361.6m 2 Ef -18978.625487Ha -20.4430771Ha 2.53E-03 361.6m 3 Ef -18978.624781Ha -20.4423707Ha 1.23E-03 361.7m 4 Ef -18978.624674Ha -20.4422643Ha 8.46E-04 361.7m 5 Ef -18978.624636Ha -20.4422261Ha 5.86E-04 361.8m 6 Ef -18978.624634Ha -20.4422236Ha 9.16E-05 361.8m 7 Ef -18978.624655Ha -20.4422448Ha 3.89E-05 361.9m 8 Ef -18978.624659Ha -20.4422491Ha 1.83E-05 361.9m 9 Ef -18978.624661Ha -20.4422505Ha 1.06E-05 362.0m 10 Ef -18978.624662Ha -20.4422518Ha 5.35E-06 362.0m 11 Ef -18978.624663Ha -20.4422528Ha 2.34E-06 362.1m 12 Ef -18978.624663Ha -20.4422533Ha 9.73E-07 362.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17001Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11776Ha -3.205eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.597089 20.986025 17.675201 0.000073 -0.000172 -0.000008 df S 14.151139 21.592503 21.525714 -0.000079 0.000148 -0.000114 df Au 15.824087 18.801656 8.769751 -0.000171 0.000013 -0.000219 df S 13.640209 19.926175 4.873540 -0.000183 -0.000042 0.000173 df Au 18.024826 24.249103 13.269529 0.000045 -0.000073 0.000133 df Au 21.849803 26.608300 16.079037 -0.000783 -0.000242 0.000263 df Au 13.679346 25.308694 10.454277 0.001146 0.000034 0.000223 df Au 14.663948 15.452274 13.187927 0.000118 0.000052 0.000116 df Au 10.702563 17.621611 15.940445 0.001102 -0.000368 -0.000106 df Au 16.040146 11.162280 10.403656 0.000057 0.000985 -0.000072 df Au 23.340454 22.533653 13.289371 -0.000192 -0.000129 -0.000059 df Au 27.299327 20.299103 15.889405 0.000135 0.000781 -0.000133 df Au 21.958273 26.873623 10.700430 0.000567 0.000151 -0.000004 df Au 27.053678 20.267084 10.507158 -0.000032 -0.000921 0.000023 df Au 13.517784 20.943884 13.198590 -0.000008 -0.000157 -0.000163 df S 7.482202 15.739708 18.567436 -0.000270 -0.000069 -0.000101 df S 30.612267 19.606669 7.734528 -0.000280 0.000296 -0.000082 df Au 23.989696 16.965430 13.275966 0.000191 0.000121 -0.000105 df Au 21.813305 19.768146 17.711708 -0.000005 0.000019 -0.000074 df S 23.552482 21.544530 21.591727 0.000067 -0.000035 0.000029 df Au 20.375319 21.625217 8.823625 0.000062 0.000003 0.000134 df S 22.440547 23.064695 4.971703 -0.000001 0.000053 -0.000088 df Au 24.045324 12.457977 16.059643 0.000513 0.000608 0.000185 df S 21.045723 30.772186 8.517576 -0.000241 0.000049 -0.000082 df S 21.835425 30.230232 18.857112 -0.000069 -0.000168 0.000193 df Au 19.799303 13.244287 13.240417 -0.000207 0.000114 -0.000221 df S 27.200482 10.658119 18.808078 -0.000145 0.000171 -0.000017 df Au 24.240629 12.252786 10.675546 -0.000370 -0.000814 -0.000445 df S 28.132410 11.135619 8.598870 0.000037 0.000311 0.000139 df S 30.968295 18.646380 18.027960 -0.000086 -0.000063 0.000172 df Au 15.865016 10.896349 15.786296 0.000230 -0.000723 -0.000078 df S 12.597694 8.522309 17.904540 0.000043 0.000019 -0.000184 df S 13.689334 8.388754 7.639094 -0.000015 -0.000324 0.000152 df S 12.451292 28.727467 7.689551 0.000165 0.000200 0.000022 df Au 18.139432 15.856064 17.686521 -0.000015 -0.000023 -0.000032 df S 18.784191 13.480744 21.572936 0.000209 -0.000053 0.000034 df Au 20.550568 16.266598 8.788546 -0.000012 0.000071 -0.000005 df S 20.708607 13.780332 4.913475 -0.000039 -0.000072 0.000178 df Au 13.455407 25.474231 15.834922 -0.000885 -0.000020 0.000250 df Au 10.470834 17.598660 10.554540 -0.001270 0.000530 -0.000198 df S 7.611427 14.817926 8.363383 0.000197 -0.000152 0.000323 df S 13.044045 29.433624 18.054208 0.000236 0.000098 -0.000061 df Au 10.006087 12.119278 18.106816 -0.000039 -0.000196 0.000070 df Au 10.627183 11.572728 8.124188 -0.000043 0.000213 -0.000120 df Au 17.448353 29.897724 18.292120 -0.000277 0.000156 -0.000081 df Au 16.731438 29.786985 8.213053 -0.000093 -0.000270 -0.000084 df Au 29.141407 14.609747 18.259798 0.000101 0.000020 -0.000066 df Au 29.400891 15.368522 8.271134 0.000146 -0.000284 0.000035 df Au 20.662275 9.900332 7.090966 -0.000061 -0.000171 0.000053 df S 20.737849 5.793640 8.821112 0.000183 -0.000110 0.000064 df Au 20.885598 6.306872 13.219085 -0.000111 0.000026 0.000022 df Au 20.051303 9.833358 19.376552 0.000045 -0.000021 0.000136 df S 21.232872 5.919425 17.612983 -0.000013 0.000099 -0.000126 df Au 25.833576 24.892681 7.183358 -0.000105 0.000086 0.000109 df S 29.373811 26.963235 8.923323 -0.000043 -0.000143 -0.000109 df Au 28.777327 26.949082 13.314879 0.000021 -0.000006 0.000283 df Au 26.102191 24.470176 19.419478 0.000013 -0.000028 0.000041 df S 28.875973 27.502079 17.707341 -0.000085 -0.000063 -0.000066 df Au 10.313777 21.927901 7.033399 0.000093 -0.000107 -0.000022 df S 6.719139 23.944507 8.720045 -0.000000 0.000081 -0.000159 df Au 6.982951 23.444646 13.111779 0.000059 0.000033 -0.000045 df Au 10.378546 22.328829 19.287439 0.000285 0.000024 0.000128 df S 6.410440 23.283249 17.500829 0.000157 0.000150 -0.000145 df Au 18.895488 18.874114 13.242048 0.000142 -0.000234 0.000209 df C 7.286115 15.835720 5.053093 -0.000025 0.000016 -0.000383 df C 12.838949 5.786050 9.782666 0.000151 0.000217 -0.000432 df C 4.855491 15.422531 16.309988 0.000031 0.000058 0.000160 df C 13.468158 8.038866 21.236093 -0.000195 -0.000093 -0.000376 df C 5.812593 26.603547 18.316777 0.000054 -0.000030 0.000145 df C 4.032332 21.910033 7.880328 0.000063 -0.000028 -0.000051 df C 15.488745 22.529981 3.515879 -0.000127 0.000061 0.000022 df C 13.769511 18.407502 22.847040 -0.000047 -0.000163 0.000079 df C 12.173975 28.822285 21.362663 -0.000024 0.000134 -0.000217 df C 22.956150 32.746281 16.729142 0.000131 0.000337 -0.000206 df C 22.130245 30.543654 5.221836 -0.000075 0.000202 0.000117 df C 10.621986 30.739896 9.859003 0.000142 -0.000312 -0.000372 df C 23.766905 20.198809 3.533265 -0.000147 -0.000132 -0.000001 df C 28.984408 30.318494 8.112456 -0.000146 -0.000042 -0.000057 df C 32.064761 26.398918 18.532495 -0.000337 -0.000070 -0.000063 df C 20.987802 23.469089 22.923626 0.000007 0.000127 0.000083 df C 30.948728 19.685458 21.344935 0.000252 -0.000162 -0.000392 df C 28.785806 8.400733 16.687127 0.000012 -0.000192 -0.000181 df C 27.475882 10.308863 5.287127 0.000058 0.000173 0.000225 df C 33.292361 20.138418 9.891027 0.000343 0.000050 -0.000006 df C 17.530977 14.059898 3.549486 -0.000160 -0.000084 -0.000125 df C 23.894461 4.534920 8.108202 -0.000083 0.000140 0.000045 df C 18.658202 3.729152 18.405224 -0.000030 0.000117 0.000092 df C 21.700444 14.757581 22.949207 -0.000221 0.000005 -0.000054 df H 6.222064 14.362846 4.053222 -0.000119 0.000040 0.000104 df H 9.129821 16.125237 4.161286 -0.000023 -0.000094 -0.000107 df H 6.223393 17.613777 5.033313 -0.000031 0.000077 0.000121 df H 12.213887 6.482984 11.629381 -0.000081 -0.000226 0.000263 df H 14.535716 4.614710 10.012375 0.000191 -0.000142 -0.000036 df H 11.330528 4.683882 8.882960 0.000022 -0.000106 0.000044 df H 3.501268 14.059270 17.088865 0.000086 -0.000054 0.000019 df H 5.520196 14.795149 14.452348 0.000181 0.000022 -0.000169 df H 3.973635 17.293538 16.146929 -0.000029 0.000229 0.000122 df H 14.941604 6.583393 21.311309 0.000172 -0.000117 -0.000039 df H 11.774565 7.387138 22.241248 -0.000224 0.000097 0.000172 df H 14.178097 9.781512 22.098198 0.000135 0.000080 0.000314 df H 5.616977 26.725111 20.377860 -0.000026 0.000097 -0.000017 df H 4.030592 27.163644 17.415779 0.000035 -0.000124 -0.000036 df H 7.350253 27.824791 17.660804 -0.000001 -0.000016 -0.000007 df H 4.299570 19.985271 8.594492 0.000023 -0.000058 0.000005 df H 3.862201 21.902599 5.813276 -0.000078 -0.000045 0.000002 df H 2.327152 22.743212 8.717667 -0.000104 0.000010 0.000038 df H 14.340184 23.434232 2.045408 0.000019 0.000047 -0.000153 df H 17.201853 21.712771 2.679707 0.000125 -0.000117 -0.000168 df H 16.020986 23.914823 4.959328 -0.000012 0.000103 0.000254 df H 15.581042 17.852441 23.688541 0.000101 0.000146 -0.000031 df H 13.247878 17.041517 21.382226 0.000026 0.000085 -0.000129 df H 12.296826 18.491626 24.304765 -0.000135 -0.000044 -0.000037 df H 13.350014 27.338949 22.197693 0.000009 0.000039 0.000033 df H 10.188121 28.235067 21.406987 0.000080 0.000089 0.000055 df H 12.412147 30.594732 22.412049 -0.000008 -0.000260 -0.000042 df H 22.094547 32.593002 14.853560 0.000013 -0.000088 0.000148 df H 25.013382 32.536286 16.580174 -0.000189 0.000006 0.000017 df H 22.487102 34.571890 17.592550 0.000172 -0.000192 0.000024 df H 21.422155 32.207226 4.205507 0.000041 0.000143 -0.000196 df H 21.451411 28.810277 4.318953 0.000050 0.000113 -0.000246 df H 24.201193 30.542069 5.227831 -0.000009 -0.000296 0.000101 df H 8.710783 29.939604 9.949598 -0.000183 0.000217 -0.000044 df H 10.553759 32.653704 9.065557 -0.000178 -0.000163 0.000138 df H 11.457301 30.775016 11.752781 -0.000078 -0.000048 0.000358 df H 25.106970 20.789953 2.066295 -0.000024 -0.000027 0.000065 df H 22.204369 19.135489 2.681744 0.000132 0.000136 -0.000178 df H 24.719916 19.015944 4.938665 0.000085 0.000066 -0.000101 df H 29.118132 30.491994 6.050033 0.000063 0.000099 -0.000010 df H 30.537649 31.367371 9.000885 0.000176 0.000119 -0.000042 df H 27.167565 31.049424 8.786728 -0.000102 0.000119 0.000114 df H 33.429900 27.701163 17.670691 0.000176 0.000026 -0.000106 df H 32.393687 24.476341 17.837224 0.000066 -0.000219 0.000012 df H 32.245969 26.469362 20.597819 0.000099 -0.000111 0.000147 df H 19.610635 22.182658 23.786126 0.000099 0.000321 0.000055 df H 20.048616 24.595241 21.463719 -0.000089 -0.000098 0.000195 df H 21.809090 24.710862 24.365189 -0.000075 -0.000066 -0.000231 df H 31.455397 21.694296 21.390688 0.000080 0.000244 -0.000025 df H 32.372878 18.572851 22.364262 0.000096 0.000053 0.000292 df H 29.086665 19.421315 22.207670 -0.000127 -0.000069 -0.000079 df H 29.094316 9.207292 14.805929 0.000015 -0.000045 0.000022 df H 27.546911 6.742311 16.553580 -0.000136 0.000041 0.000169 df H 30.595375 7.870556 17.551482 0.000134 -0.000017 0.000139 df H 26.599523 8.433195 5.254781 0.000063 -0.000006 0.000021 df H 29.289352 10.261983 4.282094 0.000002 0.000171 0.000106 df H 26.204362 11.683284 4.406900 -0.000214 0.000079 0.000129 df H 33.513822 22.191684 10.075207 -0.000190 -0.000079 0.000048 df H 34.983384 19.306889 9.025993 -0.000162 -0.000083 -0.000011 df H 32.950696 19.296470 11.750872 -0.000127 -0.000058 -0.000104 df H 17.353618 12.648914 2.041421 -0.000020 0.000109 0.000036 df H 17.344815 15.970380 2.767248 -0.000074 -0.000065 -0.000024 df H 16.065213 13.765990 4.980491 0.000008 0.000036 0.000042 df H 24.078318 4.415032 6.045925 -0.000004 0.000092 -0.000098 df H 24.015724 2.634154 8.929966 0.000025 -0.000133 -0.000018 df H 25.376226 5.743351 8.903413 0.000051 0.000015 0.000145 df H 18.563770 3.584095 20.471676 0.000036 0.000126 0.000082 df H 19.135623 1.879390 17.596138 -0.000009 -0.000127 -0.000026 df H 16.850311 4.385572 17.637076 -0.000132 -0.000012 -0.000118 df H 23.178275 14.992875 21.519313 0.000219 0.000070 -0.000026 df H 22.335418 13.445517 24.423584 0.000073 -0.000247 0.000078 df H 21.249969 16.604037 23.780241 -0.000029 0.000297 0.000156 df binding energy -20.8434395Ha -567.17909eV -13079.717kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5185650Ha Electrostatic = 3.4341439Ha Exchange-correlation = 7.3362455Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011862Ha ===================== Total DFT-D energy = -18979.0258495Ha Total Energy Binding E Time Iter Ef -18979.025850Ha -20.8434395Ha 362.4m 14 Df binding energy extrapolated to T=0K -20.8434395 Ha -567.17909 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 388 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.782801 11.105326 9.353314 2 S 7.488460 11.426261 11.390917 3 Au 8.373746 9.949408 4.640753 4 S 7.218088 10.544478 2.578966 5 Au 9.538327 12.832072 7.021932 6 Au 11.562418 14.080506 8.508660 7 Au 7.238798 13.392784 5.532165 8 Au 7.759827 8.176991 6.978751 9 Au 5.663552 9.324955 8.435320 10 Au 8.488080 5.906824 5.505378 11 Au 12.351236 11.924296 7.032432 12 Au 14.446182 10.741823 8.408311 13 Au 11.619818 14.220909 5.662423 14 Au 14.316190 10.724879 5.560148 15 Au 7.153303 11.083026 6.984393 16 S 3.959411 8.329095 9.825464 17 S 16.199314 10.375402 4.092936 18 Au 12.694800 8.977719 7.025339 19 Au 11.543104 10.460852 9.372632 20 S 12.463437 11.400874 11.425850 21 Au 10.782154 11.443572 4.669261 22 S 11.875026 12.205311 2.630912 23 Au 12.724237 6.592477 8.498397 24 S 11.136917 16.283940 4.507307 25 S 11.554809 15.997150 9.978754 26 Au 10.477340 7.008575 7.006527 27 S 14.393875 5.640034 9.952806 28 Au 12.827589 6.483895 5.649255 29 S 14.887030 5.892716 4.550326 30 S 16.387716 9.867240 9.539986 31 Au 8.395405 5.766099 8.353748 32 S 6.666413 4.509812 9.474675 33 S 7.244084 4.439137 4.042434 34 S 6.588940 15.201921 4.069135 35 Au 9.598974 8.390668 9.359304 36 S 9.940166 7.133702 11.415906 37 Au 10.874892 8.607913 4.650698 38 S 10.958523 7.292238 2.600099 39 Au 7.120295 13.480382 8.379480 40 Au 5.540927 9.312810 5.585222 41 S 4.027794 7.841309 4.425712 42 S 6.902611 15.575603 9.553875 43 Au 5.294993 6.413246 9.581714 44 Au 5.623663 6.124024 4.299135 45 Au 9.233271 15.821194 9.679773 46 Au 8.853896 15.762594 4.346160 47 Au 15.420969 7.731145 9.662669 48 Au 15.558282 8.132672 4.376896 49 Au 10.934005 5.239030 3.752378 50 S 10.973997 3.065862 4.667932 51 Au 11.052183 3.337453 6.995239 52 Au 10.610693 5.203589 10.253630 53 S 11.235952 3.132425 9.320389 54 Au 13.670539 13.172640 3.801269 55 S 15.543951 14.268329 4.722019 56 Au 15.228306 14.260840 7.045930 57 Au 13.812685 12.949059 10.276345 58 S 15.280507 14.553473 9.370321 59 Au 5.457816 11.603746 3.721914 60 S 3.555615 12.670887 4.614449 61 Au 3.695218 12.406372 6.938455 62 Au 5.492090 11.815908 10.206473 63 S 3.392259 12.320965 9.261040 64 Au 9.999062 9.987751 7.007390 65 C 3.855646 8.379902 2.673981 66 C 6.794079 3.061846 5.176764 67 C 2.569415 8.161252 8.630874 68 C 7.127042 4.253985 11.237657 69 C 3.075892 14.077991 9.692821 70 C 2.133818 11.594290 4.170090 71 C 8.196291 11.922352 1.860523 72 C 7.286511 9.740830 12.090133 73 C 6.442190 15.252097 11.304634 74 C 12.147871 17.328586 8.852681 75 C 11.710822 16.163006 2.763277 76 C 5.620913 16.266853 5.217160 77 C 12.576905 10.688749 1.869723 78 C 15.337888 16.043856 4.292927 79 C 16.967941 13.969706 9.806974 80 C 11.106267 12.419307 12.130660 81 C 16.377362 10.417096 11.295253 82 C 15.232792 4.445477 8.830448 83 C 14.539611 5.455215 2.797827 84 C 17.617559 10.656792 5.234106 85 C 9.276993 7.440178 1.878307 86 C 12.644404 2.399776 4.290676 87 C 9.873495 1.973383 9.739625 88 C 11.483380 7.809375 12.144197 89 H 3.292574 7.600491 2.144873 90 H 4.831293 8.533108 2.202058 91 H 3.293278 9.320809 2.663515 92 H 6.463311 3.430647 6.154003 93 H 7.691970 2.442000 5.298320 94 H 5.995857 2.478604 4.700660 95 H 1.852791 7.439845 9.043038 96 H 2.921162 7.829256 7.647853 97 H 2.102757 9.151346 8.544587 98 H 7.906756 3.483782 11.277459 99 H 6.230832 3.909105 11.769562 100 H 7.502726 5.176153 11.693863 101 H 2.972376 14.142320 10.783499 102 H 2.132898 14.374382 9.216033 103 H 3.889587 14.724245 9.345695 104 H 2.275235 10.575750 4.548009 105 H 2.043789 11.590356 3.076253 106 H 1.231476 12.035189 4.613191 107 H 7.588499 12.400862 1.082383 108 H 9.102829 11.489904 1.418040 109 H 8.477941 12.655180 2.624364 110 H 8.245132 9.447105 12.535436 111 H 7.010475 9.017982 11.314987 112 H 6.507200 9.785347 12.861528 113 H 7.064523 14.467149 11.746513 114 H 5.391322 14.941354 11.328090 115 H 6.568225 16.190035 11.859946 116 H 11.691931 17.247474 7.860165 117 H 13.236512 17.217461 8.773850 118 H 11.899662 18.294656 9.309576 119 H 11.336116 17.043330 2.225458 120 H 11.351598 15.245742 2.285492 121 H 12.806720 16.162167 2.766449 122 H 4.609548 15.843356 5.265100 123 H 5.584809 17.279596 4.797286 124 H 6.062943 16.285437 6.219304 125 H 13.286036 11.001569 1.093436 126 H 11.750046 10.126065 1.419118 127 H 13.081216 10.062804 2.613429 128 H 15.408652 16.135668 3.201540 129 H 16.159828 16.598898 4.763063 130 H 14.376456 16.430648 4.649736 131 H 17.690341 14.658824 9.350927 132 H 17.142001 12.952322 9.439052 133 H 17.063832 14.006983 10.899896 134 H 10.377501 11.738557 12.587076 135 H 10.609271 13.015241 11.358111 136 H 11.540873 13.076425 12.893503 137 H 16.645479 11.480127 11.319464 138 H 17.130989 9.828330 11.834658 139 H 15.392000 10.277317 11.751793 140 H 15.396049 4.872289 7.834960 141 H 14.577197 3.567877 8.759777 142 H 16.190375 4.164919 9.287844 143 H 14.075861 4.462655 2.780710 144 H 15.499258 5.430407 2.265986 145 H 13.866751 6.182528 2.332031 146 H 17.734751 11.743334 5.331570 147 H 18.512409 10.216766 4.776350 148 H 17.436758 10.211252 6.218294 149 H 9.183139 6.693517 1.080273 150 H 9.178481 8.451161 1.464365 151 H 8.501345 7.284648 2.635562 152 H 12.741697 2.336334 3.199366 153 H 12.708574 1.393934 4.725535 154 H 13.428520 3.039250 4.711483 155 H 9.823524 1.896621 10.833144 156 H 10.126136 0.994530 9.311475 157 H 8.916800 2.320745 9.333139 158 H 12.265415 7.933888 11.387530 159 H 11.819394 7.115061 12.924404 160 H 11.244999 8.786478 12.583962 ---------------------------------------------------------------------- Energy is -20.843439490 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.707 4.544 Dihedral: 7 39 9 40 -5.075 -5.496 Dihedral: 40 9 31 10 5.301 5.258 Dihedral: 10 31 23 28 -4.959 -5.341 Dihedral: 28 23 12 14 5.037 4.829 Dihedral: 14 12 6 13 -4.919 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 388 -18979.0258495 -0.0000130 0.000464 0.006189 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624630Ha -20.4422197Ha 1.48E-02 362.5m 1 Ef -18978.617667Ha -20.4352566Ha 1.15E-02 362.5m 2 Ef -18978.625489Ha -20.4430793Ha 2.53E-03 362.6m 3 Ef -18978.624777Ha -20.4423666Ha 1.23E-03 362.6m 4 Ef -18978.624671Ha -20.4422611Ha 8.44E-04 362.6m 5 Ef -18978.624633Ha -20.4422233Ha 5.85E-04 362.7m 6 Ef -18978.624631Ha -20.4422213Ha 9.16E-05 362.7m 7 Ef -18978.624653Ha -20.4422425Ha 3.90E-05 362.8m 8 Ef -18978.624657Ha -20.4422469Ha 1.84E-05 362.8m 9 Ef -18978.624658Ha -20.4422484Ha 1.07E-05 362.9m 10 Ef -18978.624660Ha -20.4422495Ha 5.98E-06 362.9m 11 Ef -18978.624661Ha -20.4422505Ha 2.44E-06 363.0m 12 Ef -18978.624661Ha -20.4422510Ha 1.02E-06 363.0m 13 Ef -18978.624661Ha -20.4422512Ha 6.16E-07 363.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17000Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11776Ha -3.204eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.596729 20.985489 17.673385 0.000105 -0.000203 -0.000126 df S 14.150901 21.592633 21.525495 -0.000149 -0.000036 0.000060 df Au 15.823189 18.800253 8.769872 -0.000153 0.000000 -0.000173 df S 13.638753 19.925172 4.873108 -0.000306 -0.000239 0.000149 df Au 18.024790 24.250594 13.270134 -0.000024 -0.000061 0.000130 df Au 21.852295 26.608084 16.079689 -0.000742 -0.000166 0.000358 df Au 13.680926 25.308362 10.454320 0.001196 -0.000015 0.000279 df Au 14.663129 15.452749 13.188870 0.000116 0.000052 0.000132 df Au 10.703254 17.622476 15.941261 0.001171 -0.000331 -0.000127 df Au 16.036990 11.162832 10.405837 0.000033 0.001031 0.000056 df Au 23.339374 22.533464 13.288262 -0.000200 -0.000149 -0.000048 df Au 27.299045 20.300177 15.888609 0.000113 0.000798 -0.000189 df Au 21.957778 26.874706 10.700984 0.000544 0.000186 0.000001 df Au 27.052714 20.265475 10.507675 -0.000027 -0.000919 0.000056 df Au 13.516704 20.944166 13.198253 -0.000042 -0.000132 -0.000129 df S 7.482878 15.738398 18.566977 -0.000260 -0.000166 -0.000144 df S 30.612357 19.602060 7.737298 -0.000087 0.000244 0.000025 df Au 23.988471 16.964734 13.277628 0.000193 0.000092 -0.000049 df Au 21.813105 19.769353 17.710581 0.000034 0.000070 -0.000077 df S 23.552970 21.543763 21.590822 -0.000062 0.000058 0.000034 df Au 20.372799 21.625841 8.823040 0.000055 0.000040 0.000107 df S 22.438170 23.064935 4.971953 -0.000044 -0.000056 -0.000106 df Au 24.045756 12.458126 16.059187 0.000476 0.000657 0.000107 df S 21.047549 30.772665 8.516855 -0.000207 0.000045 -0.000065 df S 21.833201 30.230873 18.854022 -0.000172 -0.000277 0.000090 df Au 19.798909 13.242448 13.240515 -0.000319 0.000066 -0.000177 df S 27.203525 10.658631 18.806443 0.000028 0.000058 -0.000060 df Au 24.242642 12.251743 10.675823 -0.000263 -0.000842 -0.000439 df S 28.132948 11.130392 8.599516 0.000030 0.000222 0.000289 df S 30.968215 18.648282 18.028853 -0.000050 -0.000013 0.000338 df Au 15.865519 10.896504 15.786676 0.000328 -0.000647 -0.000184 df S 12.598167 8.521736 17.906124 0.000061 -0.000043 -0.000051 df S 13.688012 8.388820 7.639152 -0.000006 -0.000262 0.000041 df S 12.452141 28.728605 7.691379 0.000056 0.000323 0.000123 df Au 18.138680 15.856236 17.684861 -0.000042 -0.000027 -0.000103 df S 18.784220 13.481279 21.572345 0.000218 0.000043 0.000200 df Au 20.550942 16.265871 8.790219 -0.000012 0.000075 0.000081 df S 20.708413 13.781350 4.912283 -0.000122 -0.000053 -0.000039 df Au 13.455261 25.472788 15.834628 -0.000858 -0.000102 0.000195 df Au 10.470079 17.599489 10.554821 -0.001245 0.000557 -0.000165 df S 7.611510 14.819450 8.361289 0.000142 -0.000174 0.000158 df S 13.042868 29.431843 18.054362 0.000241 0.000090 -0.000053 df Au 10.005816 12.118524 18.108825 -0.000122 -0.000109 0.000119 df Au 10.627498 11.574068 8.123363 0.000000 0.000175 -0.000093 df Au 17.447235 29.896681 18.290952 -0.000175 0.000139 -0.000055 df Au 16.733107 29.786767 8.213625 -0.000084 -0.000284 -0.000082 df Au 29.141735 14.611604 18.260479 0.000079 0.000029 -0.000025 df Au 29.401242 15.364779 8.274753 0.000186 -0.000110 0.000069 df Au 20.661482 9.901433 7.091050 -0.000086 -0.000251 0.000099 df S 20.736326 5.795164 8.821250 0.000014 0.000031 0.000122 df Au 20.885499 6.307248 13.218531 -0.000128 0.000031 -0.000022 df Au 20.052569 9.834247 19.373500 0.000051 -0.000033 0.000029 df S 21.235334 5.918995 17.612070 -0.000069 -0.000048 -0.000134 df Au 25.831970 24.891536 7.183959 -0.000119 0.000038 0.000109 df S 29.373582 26.961631 8.922604 -0.000024 -0.000068 -0.000129 df Au 28.776814 26.948195 13.313989 0.000024 -0.000020 0.000283 df Au 26.102369 24.469998 19.419614 0.000037 -0.000071 0.000060 df S 28.873667 27.503297 17.706094 -0.000252 -0.000003 -0.000158 df Au 10.314209 21.929622 7.033493 0.000070 -0.000038 -0.000032 df S 6.720084 23.945209 8.721223 0.000066 0.000093 -0.000078 df Au 6.982650 23.444175 13.112340 0.000059 0.000033 -0.000049 df Au 10.378836 22.329828 19.286118 0.000287 0.000104 0.000051 df S 6.409895 23.282149 17.500877 0.000130 0.000225 -0.000131 df Au 18.894251 18.875226 13.240959 0.000103 -0.000174 0.000193 df C 7.287297 15.838047 5.051834 0.000028 -0.000033 -0.000360 df C 12.835764 5.787516 9.784816 0.000161 0.000189 -0.000318 df C 4.856916 15.419419 16.309273 0.000099 0.000109 0.000058 df C 13.467053 8.038443 21.237365 -0.000181 0.000074 -0.000470 df C 5.810521 26.601017 18.318208 0.000045 -0.000163 0.000064 df C 4.033288 21.911068 7.879474 0.000037 0.000017 -0.000002 df C 15.488804 22.529642 3.515821 0.000011 0.000154 -0.000049 df C 13.769627 18.409175 22.846997 -0.000036 0.000080 -0.000019 df C 12.173282 28.821704 21.363141 -0.000022 0.000033 -0.000297 df C 22.953993 32.746985 16.725916 0.000088 0.000346 -0.000229 df C 22.130767 30.543312 5.220778 -0.000253 0.000131 0.000122 df C 10.625367 30.740995 9.861450 0.000194 -0.000493 -0.000363 df C 23.765779 20.199870 3.534405 -0.000115 -0.000100 0.000023 df C 28.986357 30.316637 8.110750 -0.000089 -0.000043 0.000003 df C 32.063619 26.402286 18.533856 -0.000123 -0.000032 -0.000057 df C 20.988716 23.465916 22.924594 0.000116 0.000025 0.000106 df C 30.949029 19.686431 21.345171 0.000173 -0.000189 -0.000419 df C 28.787823 8.404193 16.683531 -0.000084 -0.000018 -0.000103 df C 27.477665 10.305850 5.285563 -0.000096 0.000218 -0.000124 df C 33.289655 20.134701 9.894248 -0.000063 -0.000019 -0.000145 df C 17.531062 14.062673 3.549654 -0.000050 -0.000063 -0.000068 df C 23.893249 4.534440 8.107569 0.000004 0.000086 0.000020 df C 18.661560 3.729416 18.405324 0.000168 0.000212 0.000101 df C 21.699662 14.759191 22.947660 -0.000361 -0.000088 -0.000133 df H 6.224757 14.363514 4.053204 -0.000131 0.000049 0.000231 df H 9.130961 16.129868 4.160502 0.000017 -0.000054 -0.000105 df H 6.221825 17.614596 5.031432 -0.000074 0.000110 0.000103 df H 12.210866 6.486121 11.630868 -0.000073 -0.000242 0.000251 df H 14.532502 4.616441 10.015462 0.000199 -0.000102 -0.000046 df H 11.326829 4.685112 8.885757 -0.000049 -0.000144 0.000024 df H 3.503091 14.056274 17.089307 0.000084 -0.000090 0.000041 df H 5.521697 14.790345 14.452548 0.000142 0.000026 -0.000079 df H 3.974662 17.290035 16.144774 -0.000020 0.000213 0.000135 df H 14.940500 6.582664 21.313812 0.000173 -0.000229 -0.000030 df H 11.773042 7.385080 22.241106 -0.000254 0.000039 0.000180 df H 14.174797 9.781633 22.099980 0.000082 0.000100 0.000283 df H 5.615538 26.720829 20.379564 -0.000024 0.000060 0.000016 df H 4.027864 27.160785 17.418534 0.000080 -0.000117 -0.000020 df H 7.346491 27.824881 17.662676 0.000003 0.000055 -0.000022 df H 4.299255 19.985403 8.592273 -0.000002 -0.000142 -0.000006 df H 3.863458 21.904640 5.812227 -0.000103 -0.000072 -0.000048 df H 2.328291 22.744518 8.716598 -0.000059 0.000011 0.000016 df H 14.339326 23.434030 2.046138 -0.000026 0.000035 -0.000141 df H 17.200944 21.711346 2.679309 0.000074 -0.000108 -0.000108 df H 16.022639 23.914441 4.959000 0.000047 0.000178 0.000259 df H 15.581661 17.853798 23.687817 0.000179 0.000121 -0.000026 df H 13.246951 17.041523 21.383839 0.000013 0.000011 -0.000134 df H 12.297501 18.494114 24.305389 -0.000176 -0.000019 -0.000041 df H 13.349412 27.338644 22.198851 0.000013 -0.000020 0.000041 df H 10.187469 28.234186 21.408155 0.000070 0.000076 0.000070 df H 12.411108 30.595467 22.411390 -0.000007 -0.000091 0.000015 df H 22.095581 32.591338 14.849116 0.000020 -0.000069 0.000165 df H 25.011703 32.537967 16.580586 -0.000151 -0.000028 0.000047 df H 22.482148 34.573200 17.586755 0.000169 -0.000139 0.000001 df H 21.420197 32.205566 4.204096 0.000053 0.000132 -0.000189 df H 21.453859 28.808971 4.318548 0.000062 0.000160 -0.000256 df H 24.202174 30.545006 5.225419 0.000142 -0.000273 0.000086 df H 8.713370 29.942193 9.953137 -0.000246 0.000165 -0.000048 df H 10.559319 32.655074 9.067683 -0.000106 -0.000076 0.000086 df H 11.462033 30.776205 11.754526 -0.000057 -0.000022 0.000310 df H 25.106958 20.790753 2.068324 -0.000013 -0.000022 0.000062 df H 22.203832 19.136289 2.682503 0.000156 0.000165 -0.000118 df H 24.717244 19.017332 4.940778 0.000015 0.000119 -0.000134 df H 29.121258 30.488595 6.048170 0.000036 0.000064 -0.000049 df H 30.539520 31.364719 9.000086 0.000151 0.000097 -0.000014 df H 27.169534 31.049615 8.783020 -0.000111 0.000155 0.000095 df H 33.427968 27.705224 17.672554 0.000106 -0.000020 -0.000090 df H 32.393640 24.479670 17.839440 0.000055 -0.000210 0.000059 df H 32.242967 26.472322 20.599314 0.000098 -0.000166 0.000141 df H 19.612869 22.177852 23.786562 0.000115 0.000311 -0.000000 df H 20.047646 24.591613 21.465458 -0.000110 -0.000115 0.000182 df H 21.809502 24.708298 24.366037 -0.000054 -0.000023 -0.000229 df H 31.455681 21.695190 21.390701 0.000080 0.000216 -0.000075 df H 32.373271 18.573555 22.363908 0.000058 0.000046 0.000273 df H 29.087633 19.421628 22.208292 -0.000010 -0.000089 -0.000129 df H 29.097929 9.211832 14.802913 0.000015 -0.000060 -0.000033 df H 27.548734 6.745973 16.547391 -0.000127 0.000006 0.000165 df H 30.596351 7.871658 17.548705 0.000106 -0.000023 0.000188 df H 26.599615 8.431159 5.253107 0.000116 0.000015 0.000073 df H 29.292512 10.256757 4.283503 -0.000031 0.000161 0.000159 df H 26.209467 11.682365 4.404885 -0.000101 -0.000002 0.000182 df H 33.511386 22.188181 10.079480 -0.000143 0.000006 0.000086 df H 34.981808 19.304346 9.029111 -0.000053 -0.000130 -0.000103 df H 32.949333 19.292735 11.754578 -0.000099 -0.000054 -0.000019 df H 17.353602 12.651706 2.041173 0.000024 0.000013 -0.000018 df H 17.346737 15.973772 2.767908 -0.000027 0.000027 -0.000025 df H 16.064480 13.769319 4.980525 -0.000104 0.000021 0.000134 df H 24.075794 4.414308 6.045154 -0.000019 0.000077 -0.000114 df H 24.014891 2.633550 8.929271 0.000096 -0.000169 -0.000018 df H 25.376010 5.742208 8.902315 0.000106 0.000009 0.000179 df H 18.567425 3.583143 20.471849 0.000047 0.000076 0.000130 df H 19.137960 1.879779 17.595753 -0.000073 -0.000060 -0.000012 df H 16.853184 4.384758 17.636815 -0.000184 -0.000051 -0.000205 df H 23.179073 14.994087 21.519055 0.000308 0.000077 -0.000004 df H 22.335149 13.448732 24.423309 0.000120 -0.000243 0.000071 df H 21.248360 16.606344 23.777145 -0.000061 0.000351 0.000160 df binding energy -20.8434522Ha -567.17943eV -13079.725kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5200816Ha Electrostatic = 3.4352685Ha Exchange-correlation = 7.3366397Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4012010Ha ===================== Total DFT-D energy = -18979.0258622Ha Total Energy Binding E Time Iter Ef -18979.025862Ha -20.8434522Ha 363.3m 15 Df binding energy extrapolated to T=0K -20.8434522 Ha -567.17943 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 389 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.782611 11.105042 9.352353 2 S 7.488334 11.426330 11.390801 3 Au 8.373271 9.948666 4.640817 4 S 7.217317 10.543947 2.578738 5 Au 9.538308 12.832862 7.022253 6 Au 11.563737 14.080392 8.509005 7 Au 7.239634 13.392608 5.532188 8 Au 7.759394 8.177242 6.979249 9 Au 5.663918 9.325413 8.435752 10 Au 8.486409 5.907116 5.506532 11 Au 12.350665 11.924196 7.031845 12 Au 14.446033 10.742391 8.407890 13 Au 11.619556 14.221482 5.662717 14 Au 14.315680 10.724028 5.560422 15 Au 7.152732 11.083175 6.984215 16 S 3.959768 8.328402 9.825221 17 S 16.199362 10.372964 4.094402 18 Au 12.694152 8.977350 7.026218 19 Au 11.542998 10.461491 9.372036 20 S 12.463695 11.400469 11.425371 21 Au 10.780821 11.443902 4.668951 22 S 11.873768 12.205438 2.631044 23 Au 12.724466 6.592556 8.498156 24 S 11.137883 16.284193 4.506926 25 S 11.553632 15.997489 9.977119 26 Au 10.477132 7.007602 7.006579 27 S 14.395486 5.640305 9.951941 28 Au 12.828654 6.483343 5.649402 29 S 14.887315 5.889950 4.550668 30 S 16.387674 9.868246 9.540458 31 Au 8.395671 5.766182 8.353949 32 S 6.666663 4.509509 9.475513 33 S 7.243384 4.439173 4.042465 34 S 6.589389 15.202523 4.070103 35 Au 9.598576 8.390759 9.358425 36 S 9.940181 7.133986 11.415593 37 Au 10.875090 8.607528 4.651583 38 S 10.958420 7.292776 2.599468 39 Au 7.120218 13.479619 8.379324 40 Au 5.540527 9.313249 5.585371 41 S 4.027838 7.842115 4.424604 42 S 6.901988 15.574661 9.553957 43 Au 5.294850 6.412847 9.582777 44 Au 5.623829 6.124733 4.298699 45 Au 9.232679 15.820642 9.679155 46 Au 8.854779 15.762478 4.346463 47 Au 15.421142 7.732128 9.663029 48 Au 15.558467 8.130691 4.378811 49 Au 10.933586 5.239613 3.752422 50 S 10.973191 3.066669 4.668004 51 Au 11.052130 3.337652 6.994945 52 Au 10.611363 5.204059 10.252015 53 S 11.237255 3.132197 9.319906 54 Au 13.669690 13.172034 3.801588 55 S 15.543830 14.267480 4.721638 56 Au 15.228034 14.260371 7.045460 57 Au 13.812779 12.948965 10.276417 58 S 15.279287 14.554118 9.369661 59 Au 5.458044 11.604656 3.721964 60 S 3.556115 12.671259 4.615072 61 Au 3.695059 12.406123 6.938752 62 Au 5.492244 11.816436 10.205774 63 S 3.391970 12.320383 9.261066 64 Au 9.998407 9.988340 7.006814 65 C 3.856272 8.381134 2.673315 66 C 6.792394 3.062622 5.177901 67 C 2.570169 8.159605 8.630496 68 C 7.126457 4.253761 11.238330 69 C 3.074795 14.076652 9.693578 70 C 2.134324 11.594838 4.169638 71 C 8.196322 11.922173 1.860492 72 C 7.286573 9.741716 12.090110 73 C 6.441823 15.251789 11.304888 74 C 12.146730 17.328958 8.850973 75 C 11.711097 16.162825 2.762717 76 C 5.622702 16.267434 5.218455 77 C 12.576309 10.689311 1.870326 78 C 15.338919 16.042873 4.292024 79 C 16.967337 13.971488 9.807694 80 C 11.106750 12.417628 12.131173 81 C 16.377521 10.417611 11.295378 82 C 15.233860 4.447307 8.828544 83 C 14.540554 5.453621 2.796999 84 C 17.616127 10.654825 5.235811 85 C 9.277038 7.441646 1.878396 86 C 12.643763 2.399522 4.290341 87 C 9.875272 1.973522 9.739678 88 C 11.482967 7.810228 12.143379 89 H 3.294000 7.600844 2.144863 90 H 4.831896 8.535558 2.201643 91 H 3.292448 9.321243 2.662519 92 H 6.461712 3.432307 6.154790 93 H 7.690269 2.442915 5.299954 94 H 5.993900 2.479254 4.702140 95 H 1.853756 7.438260 9.043272 96 H 2.921956 7.826713 7.647959 97 H 2.103301 9.149492 8.543446 98 H 7.906172 3.483396 11.278783 99 H 6.230026 3.908016 11.769486 100 H 7.500980 5.176217 11.694806 101 H 2.971615 14.140054 10.784401 102 H 2.131454 14.372869 9.217491 103 H 3.887596 14.724293 9.346686 104 H 2.275068 10.575820 4.546835 105 H 2.044454 11.591436 3.075698 106 H 1.232078 12.035880 4.612625 107 H 7.588044 12.400755 1.082770 108 H 9.102347 11.489149 1.417829 109 H 8.478816 12.654977 2.624190 110 H 8.245460 9.447823 12.535053 111 H 7.009985 9.017986 11.315840 112 H 6.507557 9.786664 12.861858 113 H 7.064205 14.466987 11.747126 114 H 5.390976 14.940888 11.328708 115 H 6.567675 16.190424 11.859597 116 H 11.692478 17.246594 7.857814 117 H 13.235623 17.218351 8.774068 118 H 11.897040 18.295350 9.306510 119 H 11.335080 17.042451 2.224712 120 H 11.352893 15.245051 2.285277 121 H 12.807239 16.163721 2.765173 122 H 4.610917 15.844726 5.266973 123 H 5.587751 17.280321 4.798411 124 H 6.065447 16.286066 6.220227 125 H 13.286030 11.001992 1.094510 126 H 11.749762 10.126488 1.419519 127 H 13.079802 10.063539 2.614547 128 H 15.410306 16.133869 3.200554 129 H 16.160818 16.597494 4.762640 130 H 14.377498 16.430749 4.647774 131 H 17.689319 14.660973 9.351913 132 H 17.141976 12.954083 9.440225 133 H 17.062243 14.008549 10.900687 134 H 10.378683 11.736014 12.587307 135 H 10.608758 13.013321 11.359031 136 H 11.541091 13.075068 12.893952 137 H 16.645630 11.480600 11.319472 138 H 17.131197 9.828702 11.834470 139 H 15.392513 10.277483 11.752122 140 H 15.397961 4.874692 7.833364 141 H 14.578162 3.569815 8.756502 142 H 16.190892 4.165502 9.286375 143 H 14.075910 4.461577 2.779824 144 H 15.500930 5.427642 2.266732 145 H 13.869452 6.182041 2.330965 146 H 17.733462 11.741480 5.333831 147 H 18.511575 10.215420 4.778000 148 H 17.436036 10.209276 6.220255 149 H 9.183131 6.694995 1.080142 150 H 9.179498 8.452956 1.464714 151 H 8.500957 7.286410 2.635580 152 H 12.740362 2.335951 3.198958 153 H 12.708133 1.393614 4.725167 154 H 13.428406 3.038646 4.710902 155 H 9.825458 1.896117 10.833236 156 H 10.127372 0.994736 9.311272 157 H 8.918321 2.320314 9.333001 158 H 12.265837 7.934529 11.387394 159 H 11.819252 7.116762 12.924258 160 H 11.244148 8.787699 12.582323 ---------------------------------------------------------------------- Energy is -20.843452187 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.716 4.544 Dihedral: 7 39 9 40 -5.103 -5.496 Dihedral: 40 9 31 10 5.286 5.258 Dihedral: 10 31 23 28 -4.988 -5.341 Dihedral: 28 23 12 14 5.054 4.829 Dihedral: 14 12 6 13 -4.929 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 389 -18979.0258622 -0.0000127 0.000493 0.009690 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624642Ha -20.4422324Ha 1.48E-02 363.4m 1 Ef -18978.617660Ha -20.4352500Ha 1.15E-02 363.5m 2 Ef -18978.625489Ha -20.4430785Ha 2.53E-03 363.5m 3 Ef -18978.624776Ha -20.4423656Ha 1.23E-03 363.6m 4 Ef -18978.624670Ha -20.4422597Ha 8.45E-04 363.6m 5 Ef -18978.624632Ha -20.4422216Ha 5.85E-04 363.7m 6 Ef -18978.624629Ha -20.4422193Ha 9.16E-05 363.7m 7 Ef -18978.624650Ha -20.4422404Ha 3.90E-05 363.8m 8 Ef -18978.624655Ha -20.4422448Ha 1.85E-05 363.8m 9 Ef -18978.624656Ha -20.4422463Ha 1.07E-05 363.9m 10 Ef -18978.624657Ha -20.4422473Ha 6.15E-06 363.9m 11 Ef -18978.624658Ha -20.4422484Ha 2.47E-06 364.0m 12 Ef -18978.624659Ha -20.4422489Ha 1.03E-06 364.0m 13 Ef -18978.624659Ha -20.4422490Ha 6.23E-07 364.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16999Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11776Ha -3.204eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.595898 20.985640 17.671677 0.000120 -0.000213 -0.000213 df S 14.150750 21.592424 21.525391 -0.000141 -0.000192 0.000231 df Au 15.821809 18.799130 8.769984 -0.000128 -0.000023 -0.000094 df S 13.637528 19.924772 4.871976 -0.000319 -0.000346 0.000037 df Au 18.024656 24.252443 13.270568 -0.000085 -0.000049 0.000135 df Au 21.855805 26.608162 16.078817 -0.000686 -0.000142 0.000378 df Au 13.681711 25.308291 10.454601 0.001235 -0.000069 0.000321 df Au 14.661794 15.453456 13.189409 0.000064 0.000077 0.000119 df Au 10.703268 17.622739 15.941635 0.001216 -0.000330 -0.000136 df Au 16.033044 11.163397 10.408589 -0.000028 0.001075 0.000156 df Au 23.338360 22.533270 13.286644 -0.000198 -0.000131 -0.000032 df Au 27.298187 20.301403 15.888258 0.000089 0.000828 -0.000225 df Au 21.957688 26.875808 10.701186 0.000536 0.000209 0.000039 df Au 27.051785 20.263559 10.508203 -0.000062 -0.000895 0.000097 df Au 13.515349 20.944546 13.198036 -0.000060 -0.000087 -0.000089 df S 7.482396 15.737078 18.565045 -0.000146 -0.000215 -0.000122 df S 30.614622 19.598033 7.741392 0.000060 0.000138 0.000050 df Au 23.986527 16.963787 13.279459 0.000173 0.000001 0.000006 df Au 21.812052 19.770923 17.709264 0.000065 0.000113 -0.000062 df S 23.552362 21.544098 21.589412 -0.000198 0.000139 0.000033 df Au 20.370168 21.626316 8.821831 0.000048 0.000079 0.000059 df S 22.436414 23.064882 4.972282 -0.000102 -0.000145 -0.000075 df Au 24.046248 12.458329 16.058795 0.000404 0.000729 -0.000028 df S 21.049724 30.773186 8.515564 -0.000145 0.000073 -0.000057 df S 21.831594 30.233335 18.848525 -0.000222 -0.000271 -0.000037 df Au 19.798869 13.240019 13.241344 -0.000306 0.000018 -0.000125 df S 27.207186 10.658216 18.803977 0.000160 -0.000041 -0.000076 df Au 24.244954 12.250558 10.677201 -0.000192 -0.000841 -0.000352 df S 28.133601 11.125656 8.599184 0.000019 0.000063 0.000375 df S 30.967997 18.650345 18.029618 0.000043 0.000013 0.000363 df Au 15.864785 10.896808 15.787706 0.000380 -0.000608 -0.000247 df S 12.598172 8.520918 17.908429 0.000059 -0.000098 0.000021 df S 13.686692 8.387527 7.640558 0.000020 -0.000095 -0.000127 df S 12.451622 28.730963 7.695271 -0.000047 0.000306 0.000148 df Au 18.137538 15.856589 17.683453 -0.000065 -0.000049 -0.000127 df S 18.784934 13.481633 21.571379 0.000121 0.000125 0.000305 df Au 20.550710 16.264926 8.792340 -0.000005 0.000073 0.000156 df S 20.707366 13.782809 4.911734 -0.000209 -0.000021 -0.000232 df Au 13.454621 25.471170 15.834305 -0.000836 -0.000201 0.000113 df Au 10.469375 17.599955 10.554891 -0.001207 0.000574 -0.000112 df S 7.611637 14.820848 8.358394 0.000042 -0.000144 -0.000047 df S 13.041042 29.429503 18.055486 0.000140 0.000088 -0.000048 df Au 10.005042 12.117578 18.110774 -0.000183 -0.000045 0.000169 df Au 10.627714 11.574085 8.122890 0.000082 0.000091 -0.000070 df Au 17.446386 29.895986 18.288999 -0.000025 0.000124 -0.000021 df Au 16.734358 29.787788 8.214828 -0.000047 -0.000274 -0.000079 df Au 29.142189 14.612931 18.260541 0.000048 -0.000000 0.000010 df Au 29.401998 15.361901 8.277970 0.000220 0.000105 0.000079 df Au 20.660546 9.902885 7.091498 -0.000115 -0.000284 0.000116 df S 20.734803 5.796247 8.821088 -0.000155 0.000120 0.000149 df Au 20.885976 6.306200 13.218034 -0.000122 0.000022 -0.000062 df Au 20.054392 9.835115 19.369606 0.000072 -0.000021 -0.000078 df S 21.237773 5.917585 17.611485 -0.000113 -0.000177 -0.000112 df Au 25.831131 24.889740 7.184438 -0.000146 -0.000030 0.000082 df S 29.373829 26.960051 8.922192 -0.000005 0.000024 -0.000107 df Au 28.776613 26.947883 13.312965 0.000021 -0.000035 0.000193 df Au 26.102471 24.470581 19.419491 0.000075 -0.000109 0.000067 df S 28.872036 27.505172 17.705341 -0.000372 0.000056 -0.000190 df Au 10.314379 21.931555 7.033687 0.000007 0.000055 -0.000024 df S 6.720865 23.945857 8.722898 0.000115 0.000098 -0.000006 df Au 6.982317 23.443817 13.113527 0.000073 0.000041 -0.000060 df Au 10.378420 22.330521 19.285006 0.000228 0.000186 -0.000050 df S 6.408669 23.281177 17.501706 0.000118 0.000259 -0.000081 df Au 18.892245 18.876763 13.239300 0.000046 -0.000096 0.000126 df C 7.290620 15.840231 5.050075 0.000045 -0.000068 -0.000186 df C 12.832359 5.787827 9.789975 0.000085 0.000025 -0.000087 df C 4.857918 15.415255 16.305172 0.000065 0.000071 -0.000087 df C 13.466697 8.039088 21.239755 -0.000148 0.000195 -0.000403 df C 5.809253 26.599240 18.320214 0.000042 -0.000243 -0.000014 df C 4.034302 21.911890 7.879119 0.000002 0.000047 0.000038 df C 15.488291 22.529815 3.515974 0.000127 0.000179 -0.000077 df C 13.769389 18.409919 22.846025 0.000002 0.000298 -0.000095 df C 12.173649 28.819629 21.364981 0.000042 -0.000078 -0.000328 df C 22.951292 32.748281 16.719427 -0.000020 0.000223 -0.000110 df C 22.131233 30.541057 5.219105 -0.000334 0.000009 0.000119 df C 10.628062 30.744127 9.867759 0.000151 -0.000425 -0.000146 df C 23.765490 20.200811 3.534894 -0.000043 0.000027 0.000022 df C 28.988401 30.314568 8.108711 0.000009 -0.000031 0.000049 df C 32.062760 26.405735 18.535715 0.000123 -0.000000 -0.000010 df C 20.988371 23.464183 22.924672 0.000205 -0.000068 0.000057 df C 30.947866 19.687217 21.346409 0.000098 -0.000184 -0.000290 df C 28.790140 8.408087 16.677174 -0.000203 0.000097 0.000107 df C 27.478767 10.303984 5.283514 -0.000167 0.000201 -0.000315 df C 33.288256 20.130431 9.901351 -0.000379 -0.000073 -0.000313 df C 17.529982 14.064647 3.550872 0.000047 -0.000061 0.000022 df C 23.892317 4.534339 8.107090 0.000083 -0.000008 0.000013 df C 18.663544 3.729781 18.405528 0.000287 0.000232 0.000093 df C 21.700870 14.760137 22.945419 -0.000316 -0.000101 -0.000106 df H 6.229806 14.364730 4.051151 -0.000151 0.000049 0.000310 df H 9.134796 16.133795 4.159869 0.000078 -0.000010 -0.000134 df H 6.223309 17.615737 5.027772 -0.000094 0.000118 0.000057 df H 12.205986 6.490314 11.633868 -0.000044 -0.000213 0.000216 df H 14.529550 4.618121 10.023859 0.000214 -0.000089 -0.000063 df H 11.324620 4.684006 8.890435 -0.000074 -0.000166 -0.000022 df H 3.503530 14.053707 17.086641 0.000110 -0.000056 0.000039 df H 5.524035 14.783095 14.450328 0.000102 0.000052 0.000007 df H 3.975802 17.285542 16.136850 -0.000037 0.000187 0.000133 df H 14.939179 6.582222 21.317220 0.000137 -0.000319 -0.000037 df H 11.772138 7.385462 22.242280 -0.000239 -0.000009 0.000120 df H 14.173505 9.783165 22.101030 0.000037 0.000129 0.000211 df H 5.615193 26.716860 20.381868 -0.000019 -0.000002 0.000042 df H 4.026049 27.159783 17.422109 0.000086 -0.000093 -0.000008 df H 7.344504 27.824543 17.665181 0.000023 0.000113 -0.000034 df H 4.299203 19.985423 8.590502 -0.000028 -0.000196 -0.000020 df H 3.864645 21.906635 5.811758 -0.000127 -0.000094 -0.000075 df H 2.329563 22.745466 8.716126 0.000010 0.000003 -0.000017 df H 14.338171 23.434694 2.047142 -0.000063 0.000028 -0.000108 df H 17.199937 21.711392 2.679539 -0.000017 -0.000071 -0.000012 df H 16.022980 23.914234 4.959103 0.000077 0.000179 0.000205 df H 15.581451 17.853991 23.686685 0.000207 0.000109 -0.000027 df H 13.246113 17.041179 21.383783 -0.000005 -0.000067 -0.000147 df H 12.297436 18.495045 24.304692 -0.000200 -0.000005 -0.000045 df H 13.350227 27.336456 22.200254 0.000027 -0.000098 0.000043 df H 10.187702 28.231800 21.410675 0.000001 0.000051 0.000053 df H 12.411341 30.594732 22.412144 -0.000008 0.000116 0.000069 df H 22.094627 32.590970 14.841686 0.000001 -0.000049 0.000087 df H 25.009585 32.540031 16.575604 -0.000027 -0.000059 0.000050 df H 22.478154 34.575597 17.577962 0.000153 -0.000033 0.000007 df H 21.419525 32.202707 4.201980 0.000047 0.000182 -0.000182 df H 21.454473 28.805919 4.318498 0.000067 0.000178 -0.000246 df H 24.202919 30.544169 5.222377 0.000233 -0.000246 0.000077 df H 8.715931 29.945703 9.961508 -0.000261 0.000095 -0.000060 df H 10.563600 32.657975 9.073198 -0.000034 -0.000058 0.000040 df H 11.467722 30.778520 11.758951 -0.000075 -0.000040 0.000141 df H 25.109702 20.791753 2.071259 0.000063 0.000012 0.000010 df H 22.203990 19.137860 2.680664 0.000053 0.000115 -0.000105 df H 24.713607 19.017388 4.942924 -0.000013 0.000111 -0.000078 df H 29.124786 30.484668 6.046085 0.000011 0.000028 -0.000047 df H 30.540935 31.362482 8.998897 0.000095 0.000066 -0.000011 df H 27.171269 31.049122 8.778545 -0.000121 0.000180 0.000075 df H 33.426523 27.709155 17.675346 -0.000001 -0.000099 -0.000031 df H 32.393349 24.483195 17.841941 0.000023 -0.000162 0.000106 df H 32.240159 26.475519 20.601039 0.000094 -0.000200 0.000045 df H 19.612833 22.174281 23.784913 0.000068 0.000220 -0.000003 df H 20.047119 24.590594 21.466019 -0.000109 -0.000110 0.000130 df H 21.808647 24.706189 24.367269 0.000010 0.000071 -0.000155 df H 31.454464 21.695923 21.392202 0.000094 0.000199 -0.000116 df H 32.372368 18.573852 22.363827 0.000015 0.000055 0.000209 df H 29.086800 19.421153 22.209204 0.000069 -0.000110 -0.000164 df H 29.099699 9.217768 14.796793 0.000022 -0.000024 -0.000209 df H 27.551654 6.749577 16.538683 -0.000085 -0.000008 0.000159 df H 30.598749 7.873229 17.540906 0.000094 -0.000063 0.000213 df H 26.600191 8.429704 5.250692 0.000166 0.000037 0.000121 df H 29.294218 10.254212 4.282652 -0.000036 0.000149 0.000162 df H 26.212081 11.681986 4.403206 -0.000064 -0.000004 0.000181 df H 33.510702 22.184103 10.089170 -0.000041 0.000142 0.000126 df H 34.982101 19.302112 9.036471 0.000057 -0.000142 -0.000196 df H 32.947682 19.286838 11.761485 -0.000110 -0.000105 0.000163 df H 17.353588 12.654395 2.041068 0.000077 -0.000104 -0.000083 df H 17.345751 15.976846 2.770953 0.000007 0.000159 -0.000038 df H 16.063087 13.769576 4.981598 -0.000198 0.000002 0.000218 df H 24.073812 4.413598 6.044700 -0.000036 0.000056 -0.000085 df H 24.014680 2.633619 8.928820 0.000157 -0.000140 -0.000053 df H 25.375786 5.741877 8.901204 0.000159 -0.000000 0.000206 df H 18.570334 3.582237 20.472042 0.000072 0.000033 0.000137 df H 19.137488 1.879985 17.595315 -0.000126 -0.000004 0.000025 df H 16.855270 4.386302 17.637478 -0.000194 -0.000049 -0.000265 df H 23.180553 14.994873 21.517217 0.000318 0.000074 0.000061 df H 22.337094 13.451257 24.421757 0.000133 -0.000147 0.000016 df H 21.248855 16.607227 23.773964 -0.000065 0.000257 0.000122 df binding energy -20.8434684Ha -567.17988eV -13079.735kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5241671Ha Electrostatic = 3.4395017Ha Exchange-correlation = 7.3364941Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4012194Ha ===================== Total DFT-D energy = -18979.0258785Ha Total Energy Binding E Time Iter Ef -18979.025878Ha -20.8434684Ha 364.3m 15 Df binding energy extrapolated to T=0K -20.8434684 Ha -567.17988 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 390 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.782171 11.105122 9.351449 2 S 7.488254 11.426219 11.390747 3 Au 8.372541 9.948071 4.640876 4 S 7.216669 10.543735 2.578139 5 Au 9.538237 12.833840 7.022482 6 Au 11.565594 14.080433 8.508543 7 Au 7.240050 13.392571 5.532337 8 Au 7.758687 8.177617 6.979534 9 Au 5.663926 9.325552 8.435950 10 Au 8.484322 5.907415 5.507988 11 Au 12.350128 11.924093 7.030989 12 Au 14.445579 10.743040 8.407704 13 Au 11.619508 14.222065 5.662824 14 Au 14.315188 10.723014 5.560701 15 Au 7.152015 11.083377 6.984100 16 S 3.959514 8.327703 9.824199 17 S 16.200560 10.370833 4.096568 18 Au 12.693123 8.976850 7.027187 19 Au 11.542441 10.462322 9.371339 20 S 12.463373 11.400645 11.424625 21 Au 10.779429 11.444154 4.668312 22 S 11.872839 12.205410 2.631218 23 Au 12.724726 6.592664 8.497948 24 S 11.139034 16.284469 4.506243 25 S 11.552782 15.998792 9.974210 26 Au 10.477110 7.006316 7.007018 27 S 14.397423 5.640085 9.950636 28 Au 12.829877 6.482716 5.650132 29 S 14.887660 5.887444 4.550492 30 S 16.387558 9.869337 9.540863 31 Au 8.395283 5.766343 8.354494 32 S 6.666666 4.509076 9.476733 33 S 7.242685 4.438488 4.043209 34 S 6.589115 15.203771 4.072162 35 Au 9.597972 8.390945 9.357681 36 S 9.940559 7.134173 11.415082 37 Au 10.874968 8.607028 4.652706 38 S 10.957866 7.293548 2.599178 39 Au 7.119879 13.478763 8.379153 40 Au 5.540155 9.313495 5.585408 41 S 4.027905 7.842855 4.423072 42 S 6.901022 15.573422 9.554551 43 Au 5.294440 6.412346 9.583809 44 Au 5.623944 6.124742 4.298448 45 Au 9.232230 15.820275 9.678121 46 Au 8.855441 15.763019 4.347100 47 Au 15.421382 7.732830 9.663062 48 Au 15.558868 8.129168 4.380513 49 Au 10.933090 5.240381 3.752659 50 S 10.972385 3.067242 4.667919 51 Au 11.052382 3.337097 6.994683 52 Au 10.612327 5.204519 10.249954 53 S 11.238545 3.131451 9.319597 54 Au 13.669246 13.171083 3.801841 55 S 15.543961 14.266645 4.721421 56 Au 15.227928 14.260206 7.044918 57 Au 13.812833 12.949274 10.276352 58 S 15.278423 14.555110 9.369263 59 Au 5.458134 11.605679 3.722067 60 S 3.556528 12.671602 4.615959 61 Au 3.694883 12.405934 6.939380 62 Au 5.492024 11.816803 10.205185 63 S 3.391322 12.319868 9.261504 64 Au 9.997345 9.989153 7.005936 65 C 3.858030 8.382289 2.672384 66 C 6.790592 3.062786 5.180631 67 C 2.570699 8.157402 8.628326 68 C 7.126269 4.254102 11.239594 69 C 3.074125 14.075711 9.694640 70 C 2.134861 11.595273 4.169450 71 C 8.196050 11.922265 1.860573 72 C 7.286447 9.742110 12.089596 73 C 6.442017 15.250691 11.305861 74 C 12.145301 17.329644 8.847540 75 C 11.711344 16.161631 2.761832 76 C 5.624128 16.269092 5.221793 77 C 12.576156 10.689809 1.870585 78 C 15.340001 16.041779 4.290945 79 C 16.966882 13.973313 9.808678 80 C 11.106568 12.416711 12.131214 81 C 16.376906 10.418027 11.296033 82 C 15.235086 4.449368 8.825181 83 C 14.541137 5.452634 2.795915 84 C 17.615386 10.652565 5.239570 85 C 9.276467 7.442690 1.879041 86 C 12.643270 2.399469 4.290087 87 C 9.876322 1.973715 9.739786 88 C 11.483606 7.810728 12.142193 89 H 3.296672 7.601488 2.143777 90 H 4.833926 8.537637 2.201308 91 H 3.293233 9.321846 2.660582 92 H 6.459130 3.434526 6.156378 93 H 7.688707 2.443804 5.304398 94 H 5.992731 2.478669 4.704615 95 H 1.853988 7.436902 9.041861 96 H 2.923193 7.822877 7.646784 97 H 2.103904 9.147115 8.539253 98 H 7.905473 3.483162 11.280587 99 H 6.229547 3.908218 11.770108 100 H 7.500296 5.177028 11.695361 101 H 2.971432 14.137954 10.785620 102 H 2.130493 14.372338 9.219383 103 H 3.886544 14.724114 9.348011 104 H 2.275040 10.575831 4.545898 105 H 2.045082 11.592492 3.075450 106 H 1.232752 12.036382 4.612375 107 H 7.587433 12.401106 1.083301 108 H 9.101815 11.489174 1.417951 109 H 8.478996 12.654868 2.624244 110 H 8.245349 9.447925 12.534454 111 H 7.009541 9.017803 11.315811 112 H 6.507523 9.787156 12.861489 113 H 7.064636 14.465830 11.747868 114 H 5.391100 14.939625 11.330041 115 H 6.567799 16.190035 11.859996 116 H 11.691973 17.246399 7.853882 117 H 13.234502 17.219443 8.771432 118 H 11.894927 18.296618 9.301857 119 H 11.334725 17.040938 2.223592 120 H 11.353218 15.243436 2.285251 121 H 12.807633 16.163278 2.763563 122 H 4.612272 15.846584 5.271403 123 H 5.590016 17.281856 4.801329 124 H 6.068457 16.287291 6.222569 125 H 13.287482 11.002522 1.096063 126 H 11.749846 10.127320 1.418546 127 H 13.077878 10.063568 2.615683 128 H 15.412173 16.131792 3.199450 129 H 16.161567 16.596311 4.762011 130 H 14.378416 16.430488 4.645406 131 H 17.688554 14.663053 9.353390 132 H 17.141822 12.955949 9.441549 133 H 17.060757 14.010241 10.901600 134 H 10.378664 11.734124 12.586434 135 H 10.608478 13.012782 11.359328 136 H 11.540639 13.073952 12.894604 137 H 16.644985 11.480988 11.320266 138 H 17.130719 9.828859 11.834428 139 H 15.392071 10.277232 11.752604 140 H 15.398897 4.877833 7.830126 141 H 14.579707 3.571722 8.751894 142 H 16.192161 4.166333 9.282247 143 H 14.076215 4.460807 2.778547 144 H 15.501833 5.426295 2.266282 145 H 13.870836 6.181841 2.330076 146 H 17.733100 11.739322 5.338959 147 H 18.511731 10.214238 4.781895 148 H 17.435163 10.206155 6.223910 149 H 9.183123 6.696418 1.080086 150 H 9.178976 8.454583 1.466325 151 H 8.500220 7.286546 2.636148 152 H 12.739313 2.335575 3.198718 153 H 12.708021 1.393651 4.724928 154 H 13.428288 3.038470 4.710314 155 H 9.826998 1.895638 10.833338 156 H 10.127122 0.994845 9.311040 157 H 8.919425 2.321131 9.333351 158 H 12.266621 7.934945 11.386421 159 H 11.820281 7.118099 12.923437 160 H 11.244410 8.788166 12.580640 ---------------------------------------------------------------------- Energy is -20.843468428 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.719 4.544 Dihedral: 7 39 9 40 -5.120 -5.496 Dihedral: 40 9 31 10 5.266 5.258 Dihedral: 10 31 23 28 -5.017 -5.341 Dihedral: 28 23 12 14 5.066 4.829 Dihedral: 14 12 6 13 -4.930 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 390 -18979.0258785 -0.0000162 0.000425 0.007297 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624672Ha -20.4422619Ha 1.48E-02 364.4m 1 Ef -18978.617687Ha -20.4352766Ha 1.15E-02 364.4m 2 Ef -18978.625514Ha -20.4431036Ha 2.53E-03 364.5m 3 Ef -18978.624795Ha -20.4423854Ha 1.22E-03 364.5m 4 Ef -18978.624690Ha -20.4422800Ha 8.41E-04 364.6m 5 Ef -18978.624652Ha -20.4422424Ha 5.83E-04 364.6m 6 Ef -18978.624651Ha -20.4422406Ha 9.16E-05 364.7m 7 Ef -18978.624672Ha -20.4422618Ha 3.90E-05 364.7m 8 Ef -18978.624676Ha -20.4422663Ha 1.85E-05 364.8m 9 Ef -18978.624678Ha -20.4422677Ha 1.07E-05 364.8m 10 Ef -18978.624679Ha -20.4422688Ha 6.14E-06 364.9m 11 Ef -18978.624680Ha -20.4422698Ha 2.46E-06 364.9m 12 Ef -18978.624680Ha -20.4422703Ha 1.03E-06 365.0m 13 Ef -18978.624680Ha -20.4422704Ha 6.25E-07 365.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16997Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11776Ha -3.204eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.595485 20.986575 17.670115 0.000121 -0.000203 -0.000258 df S 14.151248 21.593541 21.524863 -0.000083 -0.000260 0.000333 df Au 15.820907 18.797408 8.769972 -0.000077 -0.000066 0.000006 df S 13.636205 19.923563 4.870697 -0.000239 -0.000332 -0.000127 df Au 18.024518 24.254393 13.271082 -0.000115 -0.000044 0.000152 df Au 21.859456 26.608307 16.077933 -0.000621 -0.000147 0.000345 df Au 13.682171 25.308674 10.454055 0.001238 -0.000062 0.000307 df Au 14.660168 15.454662 13.189747 -0.000026 0.000125 0.000070 df Au 10.702623 17.623582 15.942682 0.001200 -0.000345 -0.000109 df Au 16.028430 11.164116 10.411389 -0.000150 0.001071 0.000191 df Au 23.337339 22.533345 13.285035 -0.000197 -0.000068 -0.000017 df Au 27.296833 20.302807 15.888388 0.000058 0.000865 -0.000224 df Au 21.957571 26.876964 10.701799 0.000522 0.000192 0.000100 df Au 27.051171 20.261830 10.509067 -0.000053 -0.000866 0.000114 df Au 13.514097 20.945137 13.197588 -0.000071 -0.000034 -0.000052 df S 7.483094 15.735880 18.565003 -0.000006 -0.000222 -0.000106 df S 30.615504 19.593690 7.744620 0.000166 0.000032 0.000098 df Au 23.984373 16.962630 13.281454 0.000128 -0.000130 0.000051 df Au 21.811172 19.771917 17.708322 0.000089 0.000141 -0.000022 df S 23.553393 21.542970 21.588234 -0.000266 0.000145 0.000004 df Au 20.367049 21.627572 8.820074 0.000029 0.000109 -0.000003 df S 22.434127 23.066214 4.972356 -0.000144 -0.000173 -0.000007 df Au 24.046317 12.458039 16.058944 0.000329 0.000785 -0.000158 df S 21.052183 30.774688 8.515558 -0.000099 0.000112 -0.000047 df S 21.829625 30.235095 18.844849 -0.000230 -0.000167 -0.000181 df Au 19.799328 13.237872 13.241959 -0.000155 -0.000028 -0.000085 df S 27.209925 10.658647 18.802728 0.000257 -0.000147 -0.000120 df Au 24.247239 12.249668 10.679489 -0.000178 -0.000795 -0.000201 df S 28.134399 11.120320 8.599363 -0.000001 -0.000126 0.000322 df S 30.968290 18.652505 18.028876 0.000157 0.000014 0.000282 df Au 15.863659 10.897222 15.789107 0.000369 -0.000628 -0.000233 df S 12.598199 8.519688 17.909587 0.000057 -0.000104 0.000037 df S 13.685760 8.387657 7.641178 0.000047 0.000073 -0.000199 df S 12.452275 28.732184 7.697062 -0.000105 0.000168 0.000150 df Au 18.136109 15.857425 17.682192 -0.000077 -0.000072 -0.000094 df S 18.784029 13.481751 21.569792 -0.000047 0.000165 0.000324 df Au 20.551645 16.264831 8.793638 0.000014 0.000076 0.000196 df S 20.708283 13.784525 4.911275 -0.000225 -0.000003 -0.000339 df Au 13.453603 25.469864 15.833217 -0.000805 -0.000308 0.000026 df Au 10.468465 17.599856 10.555841 -0.001153 0.000563 -0.000042 df S 7.610838 14.822120 8.356777 -0.000057 -0.000081 -0.000277 df S 13.038733 29.427800 18.055551 0.000015 0.000092 -0.000040 df Au 10.005118 12.116373 18.112807 -0.000215 -0.000022 0.000201 df Au 10.627749 11.574755 8.122410 0.000180 0.000001 -0.000051 df Au 17.445184 29.894821 18.287292 0.000122 0.000108 0.000012 df Au 16.736193 29.789256 8.215699 -0.000009 -0.000241 -0.000060 df Au 29.142623 14.614577 18.260628 0.000021 -0.000037 0.000046 df Au 29.401564 15.358596 8.280796 0.000227 0.000298 0.000078 df Au 20.660244 9.904704 7.091622 -0.000135 -0.000265 0.000095 df S 20.732506 5.797178 8.820589 -0.000257 0.000131 0.000131 df Au 20.886775 6.304984 13.217537 -0.000103 -0.000002 -0.000084 df Au 20.055751 9.835976 19.365875 0.000090 -0.000005 -0.000176 df S 21.241124 5.916796 17.611103 -0.000146 -0.000255 -0.000062 df Au 25.830167 24.888472 7.184286 -0.000168 -0.000076 0.000040 df S 29.374318 26.957391 8.921608 -0.000011 0.000103 -0.000075 df Au 28.776608 26.947159 13.311577 0.000024 -0.000054 0.000046 df Au 26.103028 24.471007 19.419439 0.000119 -0.000134 0.000062 df S 28.870312 27.507449 17.704645 -0.000358 0.000081 -0.000152 df Au 10.314332 21.933104 7.033814 -0.000082 0.000149 -0.000016 df S 6.721910 23.947149 8.724640 0.000115 0.000085 0.000058 df Au 6.981668 23.443069 13.114781 0.000080 0.000055 -0.000079 df Au 10.377787 22.331280 19.283801 0.000125 0.000271 -0.000164 df S 6.406930 23.278824 17.502695 0.000130 0.000232 -0.000013 df Au 18.890555 18.878647 13.236940 -0.000003 -0.000004 0.000003 df C 7.292240 15.842533 5.050096 0.000066 -0.000033 0.000085 df C 12.829028 5.788563 9.792479 0.000018 -0.000170 0.000209 df C 4.858952 15.411267 16.304314 0.000030 0.000078 -0.000211 df C 13.466350 8.037904 21.241208 -0.000015 0.000237 -0.000164 df C 5.806468 26.596296 18.322387 0.000036 -0.000220 -0.000093 df C 4.035316 21.914357 7.878407 -0.000007 0.000063 0.000051 df C 15.487011 22.527938 3.514854 0.000162 0.000154 -0.000078 df C 13.769835 18.411909 22.846463 0.000007 0.000344 -0.000131 df C 12.172731 28.818656 21.365761 0.000121 -0.000138 -0.000242 df C 22.948494 32.748885 16.715973 -0.000101 -0.000060 0.000075 df C 22.132829 30.540277 5.218783 -0.000284 -0.000008 0.000068 df C 10.630983 30.747352 9.871081 -0.000004 -0.000253 0.000116 df C 23.764026 20.202720 3.534495 0.000047 0.000115 -0.000031 df C 28.991785 30.311480 8.106321 0.000093 0.000022 0.000095 df C 32.061279 26.410804 18.537900 0.000270 0.000011 0.000027 df C 20.989157 23.460792 22.925913 0.000232 -0.000129 0.000009 df C 30.947954 19.688872 21.346626 0.000009 -0.000044 -0.000065 df C 28.792305 8.411997 16.673474 -0.000159 0.000238 0.000205 df C 27.480699 10.300489 5.283121 -0.000193 0.000172 -0.000313 df C 33.286961 20.126511 9.906019 -0.000584 -0.000118 -0.000293 df C 17.530911 14.067084 3.550817 0.000060 -0.000002 0.000087 df C 23.889677 4.533406 8.106134 0.000133 -0.000089 0.000008 df C 18.667224 3.729317 18.405915 0.000252 0.000150 0.000025 df C 21.700581 14.760979 22.943985 -0.000079 -0.000040 -0.000011 df H 6.234119 14.365867 4.049680 -0.000182 0.000005 0.000323 df H 9.136558 16.138874 4.160849 0.000091 0.000029 -0.000159 df H 6.222675 17.616501 5.026200 -0.000060 0.000077 0.000014 df H 12.200927 6.494634 11.633779 0.000028 -0.000194 0.000047 df H 14.526452 4.620428 10.029476 0.000149 -0.000020 -0.000098 df H 11.322852 4.683616 8.891838 -0.000058 -0.000169 -0.000045 df H 3.503500 14.051887 17.087523 0.000099 -0.000030 0.000025 df H 5.525567 14.775798 14.451198 0.000051 0.000106 0.000110 df H 3.977487 17.281156 16.131595 -0.000023 0.000084 0.000112 df H 14.937812 6.580670 21.318772 -0.000014 -0.000260 -0.000061 df H 11.771202 7.383799 22.241686 -0.000160 -0.000017 -0.000000 df H 14.172071 9.782364 22.101368 -0.000038 0.000045 0.000079 df H 5.613773 26.711206 20.384352 -0.000005 -0.000087 0.000055 df H 4.022379 27.156964 17.426124 0.000082 -0.000075 0.000006 df H 7.340820 27.822992 17.667663 0.000036 0.000140 -0.000038 df H 4.298793 19.987203 8.588582 -0.000039 -0.000221 -0.000028 df H 3.866134 21.910427 5.810982 -0.000145 -0.000107 -0.000081 df H 2.331023 22.748559 8.715243 0.000080 0.000007 -0.000040 df H 14.336805 23.432631 2.046194 -0.000062 0.000002 -0.000051 df H 17.198662 21.709759 2.679164 -0.000109 -0.000011 0.000085 df H 16.022083 23.912524 4.957273 0.000084 0.000115 0.000115 df H 15.581660 17.855898 23.687416 0.000168 0.000103 -0.000026 df H 13.245981 17.041891 21.385714 0.000001 -0.000081 -0.000107 df H 12.298431 18.498189 24.305405 -0.000158 0.000001 -0.000079 df H 13.349516 27.335375 22.200691 0.000024 -0.000165 0.000014 df H 10.186754 28.230348 21.411005 -0.000044 0.000026 0.000004 df H 12.409850 30.595204 22.411252 -0.000017 0.000268 0.000067 df H 22.093658 32.590886 14.837014 -0.000032 -0.000032 -0.000034 df H 25.007298 32.541418 16.573327 0.000075 -0.000085 0.000044 df H 22.474343 34.577515 17.572638 0.000114 0.000160 0.000052 df H 21.419396 32.200925 4.201314 0.000041 0.000194 -0.000139 df H 21.456652 28.803833 4.320122 0.000051 0.000142 -0.000235 df H 24.204477 30.545102 5.221331 0.000223 -0.000234 0.000081 df H 8.719495 29.948206 9.967442 -0.000183 0.000030 -0.000061 df H 10.567529 32.660634 9.075055 0.000030 -0.000034 -0.000003 df H 11.474010 30.780958 11.760134 -0.000094 -0.000099 -0.000051 df H 25.111757 20.793980 2.074063 0.000118 0.000048 0.000001 df H 22.203053 19.140704 2.677468 -0.000036 0.000042 -0.000083 df H 24.708190 19.017853 4.944029 -0.000055 0.000102 -0.000044 df H 29.129711 30.479619 6.043758 -0.000010 -0.000008 -0.000009 df H 30.543855 31.358855 8.997181 0.000005 0.000013 -0.000035 df H 27.174642 31.047767 8.773806 -0.000085 0.000170 0.000045 df H 33.424014 27.715560 17.678979 -0.000114 -0.000158 0.000035 df H 32.393261 24.488661 17.844380 -0.000031 -0.000102 0.000135 df H 32.236562 26.480601 20.603082 0.000087 -0.000203 -0.000058 df H 19.613936 22.168581 23.784068 0.000000 0.000095 0.000044 df H 20.048513 24.588566 21.467549 -0.000097 -0.000073 0.000013 df H 21.808855 24.701664 24.370576 0.000081 0.000185 -0.000025 df H 31.454289 21.697319 21.391972 0.000074 0.000101 -0.000162 df H 32.373236 18.574854 22.362005 0.000009 0.000030 0.000141 df H 29.087313 19.421734 22.209360 0.000137 -0.000112 -0.000202 df H 29.101422 9.222787 14.793644 0.000002 -0.000073 -0.000182 df H 27.554529 6.753182 16.533164 -0.000031 0.000005 0.000156 df H 30.600537 7.875480 17.535984 -0.000054 -0.000064 0.000156 df H 26.601396 8.426805 5.250008 0.000204 0.000108 0.000158 df H 29.296528 10.249968 4.282793 -0.000020 0.000148 0.000125 df H 26.215206 11.679122 4.402166 -0.000039 -0.000023 0.000161 df H 33.509613 22.180086 10.095946 0.000049 0.000159 0.000139 df H 34.981923 19.300671 9.040671 0.000083 -0.000103 -0.000235 df H 32.946823 19.281200 11.765288 -0.000103 -0.000081 0.000127 df H 17.355786 12.658172 2.039114 0.000104 -0.000197 -0.000153 df H 17.346581 15.980309 2.773233 0.000028 0.000210 -0.000037 df H 16.063656 13.769647 4.980939 -0.000244 -0.000012 0.000260 df H 24.069729 4.411086 6.044005 -0.000055 0.000033 0.000023 df H 24.012512 2.633264 8.928450 0.000202 -0.000062 -0.000117 df H 25.374278 5.740686 8.898486 0.000175 -0.000026 0.000202 df H 18.575947 3.580182 20.472258 0.000102 0.000005 0.000079 df H 19.139407 1.879959 17.594615 -0.000157 0.000095 0.000106 df H 16.859113 4.387699 17.639816 -0.000089 -0.000028 -0.000242 df H 23.180065 14.995968 21.516218 0.000235 0.000069 0.000164 df H 22.336686 13.453663 24.420979 0.000091 0.000019 -0.000076 df H 21.247305 16.607344 23.771923 -0.000039 0.000054 0.000060 df binding energy -20.8434843Ha -567.18031eV -13079.745kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5201104Ha Electrostatic = 3.4351335Ha Exchange-correlation = 7.3367841Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4012138Ha ===================== Total DFT-D energy = -18979.0258943Ha Total Energy Binding E Time Iter Ef -18979.025894Ha -20.8434843Ha 365.2m 15 Df binding energy extrapolated to T=0K -20.8434843 Ha -567.18031 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 391 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.781953 11.105617 9.350622 2 S 7.488518 11.426810 11.390467 3 Au 8.372064 9.947160 4.640869 4 S 7.215969 10.543096 2.577462 5 Au 9.538164 12.834872 7.022754 6 Au 11.567526 14.080510 8.508076 7 Au 7.240293 13.392773 5.532047 8 Au 7.757827 8.178255 6.979713 9 Au 5.663584 9.325998 8.436504 10 Au 8.481880 5.907796 5.509470 11 Au 12.349588 11.924133 7.030138 12 Au 14.444862 10.743783 8.407773 13 Au 11.619446 14.222677 5.663148 14 Au 14.314863 10.722098 5.561159 15 Au 7.151352 11.083689 6.983863 16 S 3.959883 8.327069 9.824177 17 S 16.201027 10.368534 4.098276 18 Au 12.691984 8.976237 7.028243 19 Au 11.541975 10.462848 9.370841 20 S 12.463919 11.400049 11.424002 21 Au 10.777778 11.444818 4.667382 22 S 11.871629 12.206115 2.631257 23 Au 12.724763 6.592510 8.498027 24 S 11.140336 16.285264 4.506239 25 S 11.551740 15.999723 9.972265 26 Au 10.477353 7.005180 7.007343 27 S 14.398872 5.640313 9.949975 28 Au 12.831086 6.482245 5.651342 29 S 14.888083 5.884620 4.550587 30 S 16.387713 9.870480 9.540470 31 Au 8.394687 5.766561 8.355236 32 S 6.666680 4.508425 9.477345 33 S 7.242192 4.438557 4.043537 34 S 6.589460 15.204417 4.073110 35 Au 9.597215 8.391388 9.357013 36 S 9.940080 7.134235 11.414242 37 Au 10.875462 8.606978 4.653393 38 S 10.958351 7.294456 2.598935 39 Au 7.119340 13.478072 8.378578 40 Au 5.539673 9.313443 5.585910 41 S 4.027482 7.843528 4.422216 42 S 6.899800 15.572521 9.554586 43 Au 5.294480 6.411709 9.584885 44 Au 5.623963 6.125096 4.298194 45 Au 9.231594 15.819658 9.677218 46 Au 8.856412 15.763796 4.347560 47 Au 15.421612 7.733701 9.663108 48 Au 15.558638 8.127419 4.382009 49 Au 10.932930 5.241344 3.752725 50 S 10.971170 3.067734 4.667655 51 Au 11.052805 3.336454 6.994420 52 Au 10.613046 5.204974 10.247980 53 S 11.240319 3.131033 9.319394 54 Au 13.668736 13.170412 3.801760 55 S 15.544220 14.265237 4.721112 56 Au 15.227925 14.259822 7.044183 57 Au 13.813128 12.949499 10.276325 58 S 15.277511 14.556315 9.368895 59 Au 5.458109 11.606499 3.722134 60 S 3.557082 12.672285 4.616881 61 Au 3.694540 12.405538 6.940043 62 Au 5.491689 11.817205 10.204548 63 S 3.390401 12.318623 9.262028 64 Au 9.996451 9.990150 7.004687 65 C 3.858887 8.383508 2.672396 66 C 6.788829 3.063175 5.181956 67 C 2.571246 8.155291 8.627871 68 C 7.126086 4.253476 11.240363 69 C 3.072650 14.074153 9.695789 70 C 2.135397 11.596578 4.169074 71 C 8.195373 11.921271 1.859980 72 C 7.286683 9.743163 12.089828 73 C 6.441532 15.250176 11.306274 74 C 12.143820 17.329964 8.845712 75 C 11.712189 16.161219 2.761661 76 C 5.625674 16.270798 5.223551 77 C 12.575381 10.690819 1.870374 78 C 15.341792 16.040145 4.289680 79 C 16.966098 13.975996 9.809834 80 C 11.106984 12.414916 12.131870 81 C 16.376952 10.418902 11.296148 82 C 15.236232 4.451437 8.823223 83 C 14.542160 5.450784 2.795707 84 C 17.614701 10.650491 5.242039 85 C 9.276959 7.443980 1.879012 86 C 12.641872 2.398975 4.289581 87 C 9.878269 1.973470 9.739991 88 C 11.483453 7.811174 12.141434 89 H 3.298954 7.602089 2.142998 90 H 4.834858 8.540325 2.201827 91 H 3.292898 9.322251 2.659751 92 H 6.456452 3.436812 6.156331 93 H 7.687067 2.445025 5.307370 94 H 5.991795 2.478463 4.705358 95 H 1.853973 7.435939 9.042328 96 H 2.924004 7.819016 7.647245 97 H 2.104795 9.144794 8.536473 98 H 7.904750 3.482341 11.281408 99 H 6.229052 3.907338 11.769793 100 H 7.499537 5.176604 11.695540 101 H 2.970681 14.134962 10.786934 102 H 2.128552 14.370847 9.221508 103 H 3.884595 14.723293 9.349324 104 H 2.274823 10.576772 4.544882 105 H 2.045870 11.594498 3.075039 106 H 1.233524 12.038019 4.611908 107 H 7.586711 12.400015 1.082799 108 H 9.101140 11.488310 1.417752 109 H 8.478521 12.653963 2.623276 110 H 8.245459 9.448934 12.534841 111 H 7.009471 9.018180 11.316833 112 H 6.508049 9.788820 12.861866 113 H 7.064260 14.465257 11.748100 114 H 5.390598 14.938857 11.330216 115 H 6.567010 16.190285 11.859524 116 H 11.691461 17.246354 7.851410 117 H 13.233292 17.220177 8.770227 118 H 11.892910 18.297633 9.299039 119 H 11.334656 17.039996 2.223239 120 H 11.354371 15.242332 2.286110 121 H 12.808458 16.163772 2.763010 122 H 4.614158 15.847908 5.274543 123 H 5.592095 17.283263 4.802312 124 H 6.071784 16.288581 6.223195 125 H 13.288570 11.003701 1.097547 126 H 11.749350 10.128824 1.416855 127 H 13.075011 10.063815 2.616267 128 H 15.414779 16.129120 3.198219 129 H 16.163112 16.594392 4.761103 130 H 14.380201 16.429771 4.642898 131 H 17.687226 14.666443 9.355313 132 H 17.141776 12.958841 9.442839 133 H 17.058854 14.012931 10.902682 134 H 10.379248 11.731108 12.585987 135 H 10.609216 13.011709 11.360138 136 H 11.540749 13.071558 12.896353 137 H 16.644893 11.481727 11.320144 138 H 17.131179 9.829389 11.833463 139 H 15.392343 10.277539 11.752687 140 H 15.399810 4.880489 7.828459 141 H 14.581229 3.573630 8.748974 142 H 16.193107 4.167524 9.279643 143 H 14.076853 4.459273 2.778185 144 H 15.503055 5.424049 2.266357 145 H 13.872490 6.180325 2.329526 146 H 17.732523 11.737196 5.342545 147 H 18.511636 10.213475 4.784117 148 H 17.434708 10.203172 6.225922 149 H 9.184287 6.698416 1.079053 150 H 9.179415 8.456415 1.467532 151 H 8.500521 7.286583 2.635800 152 H 12.737152 2.334246 3.198350 153 H 12.706874 1.393463 4.724733 154 H 13.427490 3.037840 4.708876 155 H 9.829968 1.894551 10.833452 156 H 10.128138 0.994831 9.310669 157 H 8.921459 2.321870 9.334588 158 H 12.266362 7.935525 11.385892 159 H 11.820065 7.119372 12.923025 160 H 11.243589 8.788228 12.579560 ---------------------------------------------------------------------- Energy is -20.843484289 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.720 4.544 Dihedral: 7 39 9 40 -5.128 -5.496 Dihedral: 40 9 31 10 5.248 5.258 Dihedral: 10 31 23 28 -5.039 -5.341 Dihedral: 28 23 12 14 5.072 4.829 Dihedral: 14 12 6 13 -4.924 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 391 -18979.0258943 -0.0000159 0.000584 0.010796 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624711Ha -20.4423005Ha 1.48E-02 365.3m 1 Ef -18978.617719Ha -20.4353091Ha 1.15E-02 365.4m 2 Ef -18978.625548Ha -20.4431376Ha 2.53E-03 365.4m 3 Ef -18978.624830Ha -20.4424200Ha 1.22E-03 365.5m 4 Ef -18978.624724Ha -20.4423142Ha 8.41E-04 365.5m 5 Ef -18978.624687Ha -20.4422765Ha 5.83E-04 365.6m 6 Ef -18978.624684Ha -20.4422743Ha 9.17E-05 365.6m 7 Ef -18978.624706Ha -20.4422956Ha 3.88E-05 365.7m 8 Ef -18978.624710Ha -20.4422999Ha 1.84E-05 365.7m 9 Ef -18978.624711Ha -20.4423013Ha 1.06E-05 365.8m 10 Ef -18978.624713Ha -20.4423025Ha 5.59E-06 365.8m 11 Ef -18978.624714Ha -20.4423035Ha 2.37E-06 365.9m 12 Ef -18978.624714Ha -20.4423040Ha 9.92E-07 365.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16997Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11776Ha -3.204eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.594507 20.987822 17.669224 0.000102 -0.000179 -0.000250 df S 14.151529 21.594801 21.524327 -0.000003 -0.000173 0.000305 df Au 15.819981 18.796774 8.769701 -0.000022 -0.000098 0.000093 df S 13.634830 19.923600 4.869497 -0.000128 -0.000215 -0.000263 df Au 18.024405 24.256250 13.271387 -0.000104 -0.000040 0.000170 df Au 21.863146 26.608538 16.076238 -0.000553 -0.000210 0.000252 df Au 13.681664 25.308884 10.453304 0.001215 -0.000044 0.000242 df Au 14.658654 15.454991 13.189278 -0.000119 0.000159 -0.000014 df Au 10.701818 17.623806 15.943607 0.001152 -0.000371 -0.000054 df Au 16.024340 11.164178 10.413535 -0.000280 0.001056 0.000170 df Au 23.336559 22.533100 13.283416 -0.000188 -0.000001 -0.000010 df Au 27.295523 20.303980 15.888663 0.000044 0.000893 -0.000192 df Au 21.957767 26.877590 10.701997 0.000515 0.000164 0.000171 df Au 27.050388 20.260319 10.509067 -0.000073 -0.000820 0.000101 df Au 13.513202 20.945353 13.197450 -0.000061 -0.000000 -0.000012 df S 7.483069 15.734590 18.564285 0.000141 -0.000172 -0.000056 df S 30.617581 19.589741 7.748323 0.000121 -0.000070 0.000037 df Au 23.981884 16.962028 13.283129 0.000077 -0.000247 0.000072 df Au 21.809186 19.773084 17.707769 0.000073 0.000147 0.000031 df S 23.553758 21.542814 21.586881 -0.000255 0.000100 -0.000048 df Au 20.364574 21.628335 8.818154 0.000014 0.000118 -0.000070 df S 22.432655 23.067394 4.972407 -0.000162 -0.000161 0.000072 df Au 24.046524 12.457799 16.059706 0.000290 0.000804 -0.000234 df S 21.054649 30.775768 8.515252 -0.000049 0.000154 -0.000046 df S 21.828056 30.238346 18.840301 -0.000192 -0.000016 -0.000249 df Au 19.799754 13.235839 13.242936 0.000048 -0.000056 -0.000069 df S 27.212852 10.658965 18.800941 0.000229 -0.000138 -0.000096 df Au 24.248778 12.249662 10.682124 -0.000227 -0.000714 -0.000023 df S 28.135064 11.115791 8.599423 0.000012 -0.000274 0.000161 df S 30.968860 18.654821 18.027490 0.000267 -0.000003 0.000113 df Au 15.862043 10.896907 15.790778 0.000299 -0.000702 -0.000155 df S 12.597992 8.518227 17.910570 0.000036 -0.000052 0.000001 df S 13.684621 8.386514 7.642685 0.000072 0.000182 -0.000196 df S 12.452236 28.734476 7.700045 -0.000147 -0.000017 0.000134 df Au 18.134857 15.858231 17.681723 -0.000072 -0.000095 -0.000013 df S 18.784217 13.481330 21.568116 -0.000197 0.000149 0.000256 df Au 20.551444 16.264685 8.794700 0.000026 0.000068 0.000189 df S 20.708764 13.786116 4.911757 -0.000166 -0.000010 -0.000314 df Au 13.452015 25.468755 15.832344 -0.000796 -0.000374 -0.000028 df Au 10.468161 17.599240 10.556509 -0.001111 0.000523 0.000006 df S 7.610427 14.823461 8.355280 -0.000117 -0.000002 -0.000404 df S 13.036355 29.425962 18.056069 -0.000090 0.000089 -0.000038 df Au 10.005622 12.115014 18.114047 -0.000189 -0.000064 0.000210 df Au 10.627285 11.574659 8.121812 0.000244 -0.000060 -0.000049 df Au 17.443704 29.894130 18.284951 0.000180 0.000089 0.000025 df Au 16.737536 29.791556 8.217161 0.000017 -0.000195 -0.000030 df Au 29.143800 14.615923 18.259811 0.000005 -0.000090 0.000066 df Au 29.400905 15.355313 8.283191 0.000190 0.000372 0.000064 df Au 20.659752 9.906565 7.091929 -0.000157 -0.000169 0.000035 df S 20.730273 5.797549 8.819903 -0.000255 0.000053 0.000076 df Au 20.887701 6.303097 13.217247 -0.000082 -0.000033 -0.000081 df Au 20.057604 9.836552 19.362549 0.000095 0.000044 -0.000240 df S 21.244711 5.915781 17.611012 -0.000107 -0.000252 -0.000017 df Au 25.830251 24.886571 7.184153 -0.000172 -0.000120 -0.000003 df S 29.375403 26.954176 8.921583 -0.000026 0.000140 -0.000036 df Au 28.776816 26.947048 13.310709 0.000022 -0.000069 -0.000124 df Au 26.103037 24.472242 19.418982 0.000156 -0.000149 0.000043 df S 28.868974 27.510452 17.704779 -0.000222 0.000081 -0.000047 df Au 10.314242 21.934717 7.034356 -0.000141 0.000198 -0.000013 df S 6.722807 23.948976 8.726421 0.000079 0.000073 0.000087 df Au 6.981070 23.442600 13.116397 0.000098 0.000069 -0.000075 df Au 10.376693 22.331240 19.283260 0.000039 0.000325 -0.000242 df S 6.404852 23.276151 17.504034 0.000151 0.000138 0.000033 df Au 18.888380 18.880350 13.234777 -0.000052 0.000077 -0.000132 df C 7.294565 15.845008 5.049731 0.000055 0.000032 0.000279 df C 12.825959 5.788833 9.796160 -0.000055 -0.000313 0.000346 df C 4.860124 15.406643 16.301651 -0.000026 0.000020 -0.000223 df C 13.466243 8.036743 21.242677 0.000057 0.000169 0.000090 df C 5.803801 26.593598 18.325244 0.000057 -0.000092 -0.000111 df C 4.036228 21.917423 7.877720 0.000003 -0.000000 0.000023 df C 15.485316 22.526777 3.513774 0.000110 0.000057 -0.000016 df C 13.770200 18.412748 22.846658 0.000022 0.000225 -0.000088 df C 12.172059 28.817109 21.367102 0.000182 -0.000142 -0.000071 df C 22.945429 32.750235 16.710089 -0.000167 -0.000251 0.000233 df C 22.134686 30.538705 5.218256 -0.000119 -0.000043 0.000030 df C 10.633642 30.751671 9.876340 -0.000145 0.000062 0.000359 df C 23.762515 20.204186 3.533574 0.000096 0.000199 -0.000078 df C 28.995904 30.307851 8.103707 0.000104 0.000081 0.000098 df C 32.059434 26.416422 18.540708 0.000262 -0.000023 0.000068 df C 20.988683 23.458904 22.926766 0.000148 -0.000093 -0.000033 df C 30.947773 19.690663 21.346698 -0.000005 0.000076 0.000176 df C 28.794587 8.415655 16.667609 -0.000109 0.000207 0.000265 df C 27.482482 10.297382 5.283503 -0.000095 0.000109 -0.000098 df C 33.287226 20.122113 9.913307 -0.000472 -0.000096 -0.000203 df C 17.530998 14.068831 3.551243 -0.000022 0.000030 0.000102 df C 23.886511 4.532398 8.104986 0.000128 -0.000097 0.000043 df C 18.670293 3.728524 18.406647 0.000077 0.000040 -0.000014 df C 21.701570 14.761497 22.942575 0.000177 0.000058 0.000107 df H 6.239441 14.367568 4.047027 -0.000178 -0.000025 0.000307 df H 9.139325 16.143383 4.162144 0.000057 0.000039 -0.000162 df H 6.223617 17.617884 5.024270 -0.000005 0.000025 -0.000023 df H 12.194737 6.499338 11.634332 0.000081 -0.000130 -0.000057 df H 14.523827 4.622667 10.038462 0.000121 -0.000009 -0.000113 df H 11.322492 4.681284 8.894422 -0.000018 -0.000176 -0.000054 df H 3.502676 14.050382 17.086196 0.000105 0.000043 -0.000029 df H 5.527866 14.766843 14.450588 0.000010 0.000147 0.000137 df H 3.979489 17.276188 16.122552 -0.000050 0.000012 0.000065 df H 14.936551 6.579051 21.320637 -0.000147 -0.000174 -0.000069 df H 11.770523 7.383312 22.241638 -0.000055 -0.000001 -0.000136 df H 14.172011 9.781665 22.101077 -0.000071 0.000002 -0.000033 df H 5.612780 26.705760 20.387397 0.000013 -0.000167 0.000020 df H 4.018720 27.154482 17.430950 0.000048 -0.000058 0.000013 df H 7.337579 27.820977 17.670666 0.000031 0.000131 -0.000024 df H 4.298463 19.989992 8.587200 -0.000038 -0.000182 -0.000041 df H 3.867753 21.914686 5.810313 -0.000156 -0.000109 -0.000058 df H 2.332440 22.752672 8.714284 0.000136 0.000035 -0.000047 df H 14.335612 23.432088 2.045186 -0.000047 0.000007 -0.000026 df H 17.197179 21.709169 2.678471 -0.000155 0.000043 0.000143 df H 16.020804 23.911087 4.955835 0.000071 0.000021 0.000031 df H 15.581400 17.856669 23.688344 0.000069 0.000100 -0.000021 df H 13.246494 17.042636 21.386113 0.000015 -0.000061 -0.000084 df H 12.299044 18.499569 24.305532 -0.000087 -0.000002 -0.000102 df H 13.349186 27.333767 22.201331 0.000002 -0.000202 -0.000026 df H 10.186252 28.228031 21.411594 -0.000052 0.000004 -0.000060 df H 12.408575 30.594685 22.411021 -0.000028 0.000331 0.000019 df H 22.090704 32.591369 14.830909 -0.000041 -0.000018 -0.000100 df H 25.004445 32.543056 16.566753 0.000140 -0.000100 0.000022 df H 22.471503 34.580097 17.565047 0.000095 0.000262 0.000066 df H 21.421232 32.199230 4.200372 0.000018 0.000246 -0.000124 df H 21.457590 28.801632 4.321385 0.000040 0.000102 -0.000215 df H 24.206024 30.542981 5.220604 0.000120 -0.000233 0.000089 df H 8.723049 29.951364 9.976482 -0.000099 -0.000027 -0.000048 df H 10.570111 32.664178 9.079295 0.000077 -0.000105 0.000012 df H 11.480647 30.784403 11.762829 -0.000146 -0.000166 -0.000282 df H 25.114524 20.795999 2.077114 0.000173 0.000096 -0.000009 df H 22.202465 19.143495 2.672486 -0.000107 -0.000063 -0.000082 df H 24.701998 19.017055 4.944458 -0.000094 0.000077 -0.000007 df H 29.135452 30.473707 6.041275 -0.000020 -0.000036 0.000061 df H 30.547805 31.354924 8.994848 -0.000037 -0.000007 -0.000052 df H 27.178827 31.045839 8.768838 -0.000032 0.000142 0.000011 df H 33.421160 27.722964 17.683158 -0.000171 -0.000138 0.000054 df H 32.393029 24.494746 17.846977 -0.000085 -0.000077 0.000123 df H 32.232679 26.486644 20.605883 0.000072 -0.000171 -0.000107 df H 19.613469 22.164474 23.782277 -0.000044 -0.000009 0.000109 df H 20.049796 24.588653 21.468665 -0.000048 -0.000054 -0.000073 df H 21.807639 24.697601 24.374272 0.000119 0.000250 0.000088 df H 31.453624 21.698994 21.392238 0.000049 0.000035 -0.000174 df H 32.373703 18.576031 22.360164 0.000002 0.000021 0.000065 df H 29.087135 19.422634 22.209072 0.000132 -0.000098 -0.000204 df H 29.101371 9.228735 14.788390 -0.000023 -0.000083 -0.000195 df H 27.557764 6.756529 16.525985 0.000047 0.000061 0.000151 df H 30.603486 7.878084 17.527381 -0.000144 -0.000083 0.000098 df H 26.603400 8.423633 5.249486 0.000197 0.000130 0.000168 df H 29.298112 10.247896 4.282359 0.000012 0.000167 0.000051 df H 26.216589 11.675846 4.402113 -0.000084 0.000032 0.000092 df H 33.509462 22.175268 10.106742 0.000145 0.000102 0.000144 df H 34.983448 19.299582 9.047948 0.000025 0.000001 -0.000209 df H 32.945579 19.273543 11.770601 -0.000133 -0.000067 0.000076 df H 17.357212 12.662118 2.037239 0.000105 -0.000204 -0.000159 df H 17.345284 15.983064 2.776797 0.000016 0.000191 -0.000024 df H 16.063900 13.767920 4.980603 -0.000213 -0.000010 0.000221 df H 24.065164 4.408073 6.043074 -0.000065 0.000019 0.000111 df H 24.009692 2.632984 8.928440 0.000217 -0.000004 -0.000162 df H 25.372199 5.739685 8.894968 0.000156 -0.000058 0.000172 df H 18.581473 3.577777 20.472746 0.000124 -0.000009 -0.000013 df H 19.140465 1.879451 17.593834 -0.000138 0.000106 0.000165 df H 16.862592 4.390298 17.643502 0.000041 0.000031 -0.000175 df H 23.179784 14.996998 21.514184 0.000121 0.000067 0.000225 df H 22.337930 13.455485 24.420008 0.000049 0.000166 -0.000117 df H 21.247368 16.607005 23.770382 0.000008 -0.000148 0.000011 df binding energy -20.8435007Ha -567.18075eV -13079.755kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5184559Ha Electrostatic = 3.4335242Ha Exchange-correlation = 7.3367053Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011967Ha ===================== Total DFT-D energy = -18979.0259108Ha Total Energy Binding E Time Iter Ef -18979.025911Ha -20.8435007Ha 366.2m 14 Df binding energy extrapolated to T=0K -20.8435007 Ha -567.18075 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 392 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.781435 11.106277 9.350151 2 S 7.488666 11.427477 11.390183 3 Au 8.371573 9.946824 4.640726 4 S 7.215241 10.543115 2.576827 5 Au 9.538104 12.835855 7.022916 6 Au 11.569479 14.080632 8.507179 7 Au 7.240025 13.392884 5.531650 8 Au 7.757026 8.178429 6.979465 9 Au 5.663158 9.326116 8.436993 10 Au 8.479716 5.907829 5.510606 11 Au 12.349175 11.924003 7.029281 12 Au 14.444169 10.744403 8.407918 13 Au 11.619550 14.223008 5.663253 14 Au 14.314449 10.721299 5.561159 15 Au 7.150878 11.083804 6.983790 16 S 3.959870 8.326387 9.823797 17 S 16.202126 10.366445 4.100236 18 Au 12.690667 8.975919 7.029129 19 Au 11.540924 10.463465 9.370548 20 S 12.464112 11.399966 11.423286 21 Au 10.776468 11.445222 4.666366 22 S 11.870850 12.206739 2.631284 23 Au 12.724872 6.592383 8.498431 24 S 11.141640 16.285835 4.506077 25 S 11.550910 16.001444 9.969858 26 Au 10.477579 7.004104 7.007860 27 S 14.400421 5.640481 9.949030 28 Au 12.831900 6.482242 5.652737 29 S 14.888434 5.882223 4.550619 30 S 16.388015 9.871706 9.539737 31 Au 8.393832 5.766395 8.356120 32 S 6.666570 4.507651 9.477866 33 S 7.241590 4.437952 4.044335 34 S 6.589439 15.205630 4.074688 35 Au 9.596553 8.391814 9.356765 36 S 9.940180 7.134013 11.413356 37 Au 10.875356 8.606901 4.653955 38 S 10.958606 7.295298 2.599190 39 Au 7.118500 13.477485 8.378116 40 Au 5.539512 9.313117 5.586264 41 S 4.027264 7.844238 4.421424 42 S 6.898542 15.571548 9.554860 43 Au 5.294747 6.410989 9.585541 44 Au 5.623717 6.125046 4.297878 45 Au 9.230811 15.819292 9.675979 46 Au 8.857123 15.765012 4.348334 47 Au 15.422235 7.734414 9.662676 48 Au 15.558289 8.125682 4.383276 49 Au 10.932670 5.242328 3.752887 50 S 10.969988 3.067931 4.667292 51 Au 11.053296 3.335455 6.994266 52 Au 10.614027 5.205279 10.246220 53 S 11.242217 3.130496 9.319346 54 Au 13.668780 13.169406 3.801690 55 S 15.544794 14.263535 4.721098 56 Au 15.228035 14.259763 7.043724 57 Au 13.813132 12.950153 10.276083 58 S 15.276803 14.557904 9.368966 59 Au 5.458062 11.607352 3.722421 60 S 3.557556 12.673253 4.617823 61 Au 3.694223 12.405290 6.940898 62 Au 5.491110 11.817183 10.204262 63 S 3.389302 12.317209 9.262736 64 Au 9.995300 9.991051 7.003542 65 C 3.860117 8.384817 2.672203 66 C 6.787205 3.063318 5.183905 67 C 2.571867 8.152844 8.626462 68 C 7.126029 4.252861 11.241141 69 C 3.071239 14.072726 9.697301 70 C 2.135880 11.598201 4.168710 71 C 8.194476 11.920657 1.859409 72 C 7.286876 9.743607 12.089931 73 C 6.441176 15.249357 11.306983 74 C 12.142198 17.330678 8.842598 75 C 11.713171 16.160387 2.761382 76 C 5.627081 16.273083 5.226334 77 C 12.574581 10.691595 1.869887 78 C 15.343972 16.038224 4.288297 79 C 16.965122 13.978968 9.811320 80 C 11.106733 12.413917 12.132322 81 C 16.376856 10.419850 11.296186 82 C 15.237439 4.453373 8.820119 83 C 14.543103 5.449140 2.795909 84 C 17.614841 10.648163 5.245896 85 C 9.277005 7.444905 1.879237 86 C 12.640197 2.398442 4.288974 87 C 9.879894 1.973050 9.740378 88 C 11.483976 7.811448 12.140688 89 H 3.301770 7.602990 2.141594 90 H 4.836322 8.542711 2.202512 91 H 3.293396 9.322983 2.658729 92 H 6.453177 3.439302 6.156623 93 H 7.685678 2.446210 5.312125 94 H 5.991605 2.477229 4.706725 95 H 1.853536 7.435142 9.041626 96 H 2.925221 7.814277 7.646922 97 H 2.105855 9.142165 8.531687 98 H 7.904083 3.481484 11.282395 99 H 6.228692 3.907080 11.769768 100 H 7.499505 5.176234 11.695386 101 H 2.970155 14.132080 10.788546 102 H 2.126615 14.369533 9.224061 103 H 3.882880 14.722227 9.350914 104 H 2.274648 10.578248 4.544150 105 H 2.046727 11.596752 3.074685 106 H 1.234274 12.040195 4.611400 107 H 7.586079 12.399727 1.082266 108 H 9.100355 11.487997 1.417386 109 H 8.477844 12.653202 2.622515 110 H 8.245322 9.449342 12.535332 111 H 7.009742 9.018574 11.317044 112 H 6.508374 9.789551 12.861933 113 H 7.064085 14.464406 11.748439 114 H 5.390332 14.937631 11.330528 115 H 6.566335 16.190010 11.859401 116 H 11.689897 17.246610 7.848179 117 H 13.231782 17.221044 8.766748 118 H 11.891407 18.298999 9.295023 119 H 11.335628 17.039098 2.222741 120 H 11.354868 15.241167 2.286778 121 H 12.809276 16.162650 2.762625 122 H 4.616039 15.849579 5.279327 123 H 5.593462 17.285138 4.804556 124 H 6.075297 16.290404 6.224621 125 H 13.290034 11.004769 1.099161 126 H 11.749039 10.130301 1.414219 127 H 13.071734 10.063392 2.616495 128 H 15.417817 16.125991 3.196905 129 H 16.165202 16.592311 4.759869 130 H 14.382416 16.428750 4.640269 131 H 17.685716 14.670361 9.357524 132 H 17.141653 12.962062 9.444214 133 H 17.056799 14.016128 10.904164 134 H 10.379001 11.728935 12.585039 135 H 10.609895 13.011755 11.360728 136 H 11.540106 13.069408 12.898309 137 H 16.644541 11.482613 11.320285 138 H 17.131426 9.830012 11.832489 139 H 15.392249 10.278015 11.752535 140 H 15.399782 4.883636 7.825679 141 H 14.582940 3.575401 8.745174 142 H 16.194667 4.168903 9.275090 143 H 14.077913 4.457595 2.777909 144 H 15.503893 5.422953 2.266127 145 H 13.873222 6.178592 2.329498 146 H 17.732444 11.734647 5.348257 147 H 18.512444 10.212899 4.787968 148 H 17.434050 10.199120 6.228734 149 H 9.185041 6.700504 1.078060 150 H 9.178729 8.457873 1.469418 151 H 8.500650 7.285669 2.635622 152 H 12.734737 2.332652 3.197857 153 H 12.705382 1.393315 4.724727 154 H 13.426389 3.037311 4.707014 155 H 9.832892 1.893278 10.833711 156 H 10.128698 0.994562 9.310256 157 H 8.923299 2.323246 9.336539 158 H 12.266213 7.936070 11.384816 159 H 11.820724 7.120336 12.922512 160 H 11.243623 8.788049 12.578745 ---------------------------------------------------------------------- Energy is -20.843500740 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.718 4.544 Dihedral: 7 39 9 40 -5.126 -5.496 Dihedral: 40 9 31 10 5.231 5.258 Dihedral: 10 31 23 28 -5.049 -5.341 Dihedral: 28 23 12 14 5.069 4.829 Dihedral: 14 12 6 13 -4.913 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 392 -18979.0259108 -0.0000165 0.000472 0.008713 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624761Ha -20.4423510Ha 1.48E-02 366.3m 1 Ef -18978.617771Ha -20.4353610Ha 1.15E-02 366.3m 2 Ef -18978.625596Ha -20.4431859Ha 2.53E-03 366.3m 3 Ef -18978.624876Ha -20.4424664Ha 1.22E-03 366.4m 4 Ef -18978.624771Ha -20.4423609Ha 8.39E-04 366.4m 5 Ef -18978.624733Ha -20.4423234Ha 5.83E-04 366.5m 6 Ef -18978.624732Ha -20.4423215Ha 9.17E-05 366.5m 7 Ef -18978.624753Ha -20.4423429Ha 3.88E-05 366.6m 8 Ef -18978.624757Ha -20.4423471Ha 1.83E-05 366.6m 9 Ef -18978.624759Ha -20.4423486Ha 1.06E-05 366.7m 10 Ef -18978.624760Ha -20.4423500Ha 4.85E-06 366.7m 11 Ef -18978.624761Ha -20.4423509Ha 2.22E-06 366.8m 12 Ef -18978.624761Ha -20.4423514Ha 9.35E-07 366.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16997Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11777Ha -3.205eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.593754 20.989063 17.668740 0.000066 -0.000153 -0.000205 df S 14.151988 21.596642 21.523395 0.000057 -0.000012 0.000177 df Au 15.819956 18.796352 8.769399 0.000042 -0.000120 0.000144 df S 13.633671 19.923603 4.869178 -0.000035 -0.000039 -0.000331 df Au 18.024318 24.257966 13.271434 -0.000053 -0.000035 0.000180 df Au 21.865552 26.608750 16.075330 -0.000500 -0.000276 0.000159 df Au 13.681020 25.309209 10.451574 0.001166 0.000024 0.000126 df Au 14.657664 15.454976 13.188775 -0.000185 0.000170 -0.000104 df Au 10.701085 17.624667 15.945006 0.001085 -0.000374 0.000018 df Au 16.021057 11.163974 10.414902 -0.000403 0.001020 0.000117 df Au 23.335986 22.533053 13.282346 -0.000171 0.000049 -0.000014 df Au 27.294418 20.304938 15.889114 0.000051 0.000900 -0.000132 df Au 21.957929 26.878005 10.702325 0.000498 0.000134 0.000219 df Au 27.049580 20.259637 10.508912 -0.000069 -0.000780 0.000064 df Au 13.512729 20.945610 13.197205 -0.000053 0.000008 0.000024 df S 7.483789 15.733535 18.565052 0.000207 -0.000096 -0.000033 df S 30.618020 19.585726 7.751114 0.000035 -0.000116 -0.000002 df Au 23.979832 16.962023 13.284475 0.000031 -0.000309 0.000078 df Au 21.807679 19.773712 17.707660 0.000043 0.000132 0.000071 df S 23.555538 21.541512 21.586150 -0.000168 0.000009 -0.000099 df Au 20.362508 21.629240 8.816441 -0.000017 0.000097 -0.000117 df S 22.430889 23.069364 4.971924 -0.000155 -0.000106 0.000114 df Au 24.046483 12.457296 16.060794 0.000286 0.000777 -0.000238 df S 21.056904 30.776918 8.515929 -0.000025 0.000163 -0.000026 df S 21.826426 30.240726 18.838303 -0.000141 0.000099 -0.000239 df Au 19.800049 13.234733 13.243455 0.000243 -0.000069 -0.000072 df S 27.214998 10.659972 18.799612 0.000154 -0.000095 -0.000073 df Au 24.249334 12.250412 10.684366 -0.000317 -0.000620 0.000134 df S 28.135465 11.111411 8.600403 0.000051 -0.000332 -0.000051 df S 30.969544 18.657040 18.025207 0.000321 -0.000026 -0.000054 df Au 15.861012 10.896160 15.792318 0.000204 -0.000807 -0.000042 df S 12.598146 8.516789 17.910536 0.000039 0.000043 -0.000024 df S 13.683529 8.386219 7.643447 0.000081 0.000163 -0.000075 df S 12.453220 28.735948 7.700766 -0.000159 -0.000197 0.000128 df Au 18.134150 15.859241 17.681412 -0.000052 -0.000100 0.000069 df S 18.783753 13.480864 21.566384 -0.000248 0.000094 0.000152 df Au 20.551880 16.265087 8.794744 0.000037 0.000061 0.000143 df S 20.710546 13.787430 4.912097 -0.000051 -0.000046 -0.000199 df Au 13.450092 25.468343 15.831036 -0.000800 -0.000390 -0.000041 df Au 10.468107 17.598244 10.557733 -0.001084 0.000461 0.000041 df S 7.609881 14.824727 8.355153 -0.000104 0.000050 -0.000426 df S 13.034375 29.424847 18.055543 -0.000114 0.000068 -0.000044 df Au 10.007012 12.113837 18.114520 -0.000140 -0.000137 0.000183 df Au 10.626526 11.575351 8.121165 0.000254 -0.000066 -0.000049 df Au 17.441922 29.893244 18.283044 0.000144 0.000066 0.000015 df Au 16.738982 29.793771 8.218337 0.000010 -0.000145 0.000019 df Au 29.145207 14.617502 18.258808 0.000010 -0.000107 0.000082 df Au 29.399076 15.351430 8.285714 0.000114 0.000321 0.000064 df Au 20.659790 9.908409 7.091744 -0.000163 -0.000036 -0.000038 df S 20.728009 5.797948 8.819061 -0.000154 -0.000065 0.000005 df Au 20.888303 6.302175 13.216945 -0.000075 -0.000059 -0.000057 df Au 20.058796 9.837120 19.360474 0.000072 0.000096 -0.000272 df S 21.248580 5.916068 17.610863 -0.000032 -0.000185 0.000012 df Au 25.830078 24.885475 7.183673 -0.000150 -0.000114 -0.000021 df S 29.376381 26.950305 8.921464 -0.000061 0.000139 -0.000017 df Au 28.776960 26.946453 13.310006 0.000023 -0.000087 -0.000259 df Au 26.102862 24.473255 19.418557 0.000167 -0.000150 0.000019 df S 28.867530 27.513183 17.704894 0.000015 0.000040 0.000077 df Au 10.314342 21.935841 7.035044 -0.000153 0.000197 -0.000032 df S 6.723654 23.951160 8.727748 0.000000 0.000051 0.000093 df Au 6.980264 23.441888 13.117672 0.000106 0.000075 -0.000052 df Au 10.375822 22.330772 19.282911 0.000001 0.000347 -0.000278 df S 6.402834 23.272642 17.504927 0.000167 0.000014 0.000034 df Au 18.886997 18.881935 13.232989 -0.000072 0.000141 -0.000245 df C 7.294866 15.847393 5.050172 0.000034 0.000123 0.000324 df C 12.823169 5.789949 9.797223 -0.000067 -0.000344 0.000318 df C 4.861353 15.402841 16.302045 -0.000021 0.000038 -0.000115 df C 13.465652 8.033980 21.242941 0.000137 0.000027 0.000275 df C 5.799819 26.590010 18.327895 0.000064 0.000072 -0.000094 df C 4.036803 21.921544 7.876493 0.000027 -0.000067 -0.000025 df C 15.483776 22.524618 3.511880 -0.000032 -0.000012 0.000050 df C 13.771156 18.414226 22.848319 0.000003 -0.000017 -0.000032 df C 12.170245 28.817121 21.367213 0.000171 -0.000032 0.000158 df C 22.942937 32.751255 16.706732 -0.000119 -0.000336 0.000287 df C 22.137048 30.538747 5.218650 0.000083 0.000059 -0.000056 df C 10.636594 30.754866 9.878372 -0.000306 0.000248 0.000363 df C 23.759900 20.205779 3.532502 0.000084 0.000187 -0.000139 df C 29.000713 30.303756 8.101059 0.000068 0.000136 0.000081 df C 32.057142 26.422702 18.543475 0.000114 -0.000070 0.000071 df C 20.989231 23.455687 22.928757 0.000014 0.000019 -0.000021 df C 30.948862 19.692857 21.345495 0.000024 0.000219 0.000320 df C 28.796789 8.418391 16.663716 0.000062 0.000161 0.000120 df C 27.485040 10.292919 5.285252 0.000013 0.000049 0.000153 df C 33.287432 20.118369 9.917935 -0.000210 -0.000053 0.000006 df C 17.532627 14.071114 3.550278 -0.000168 0.000057 0.000056 df C 23.882333 4.530628 8.103345 0.000071 -0.000067 0.000076 df C 18.674843 3.727206 18.407545 -0.000135 -0.000084 -0.000061 df C 21.700756 14.762404 22.942219 0.000349 0.000134 0.000165 df H 6.242946 14.368915 4.045461 -0.000157 -0.000054 0.000280 df H 9.139765 16.148123 4.164150 -0.000021 0.000030 -0.000128 df H 6.222322 17.618979 5.024369 0.000066 -0.000034 -0.000032 df H 12.189650 6.503320 11.633187 0.000124 -0.000090 -0.000159 df H 14.520880 4.624829 10.043788 0.000060 0.000022 -0.000119 df H 11.321539 4.680453 8.895218 0.000037 -0.000171 -0.000014 df H 3.502068 14.049020 17.087484 0.000073 0.000071 -0.000088 df H 5.529092 14.759483 14.452154 -0.000026 0.000168 0.000112 df H 3.981396 17.271960 16.117542 -0.000051 -0.000081 0.000012 df H 14.935810 6.577065 21.321172 -0.000294 -0.000023 -0.000062 df H 11.769557 7.380211 22.240135 0.000046 0.000032 -0.000241 df H 14.170606 9.779022 22.100990 -0.000098 -0.000067 -0.000122 df H 5.610338 26.699731 20.390146 0.000032 -0.000225 -0.000034 df H 4.013596 27.150129 17.435320 0.000018 -0.000052 0.000020 df H 7.332545 27.818588 17.673422 0.000020 0.000115 -0.000003 df H 4.297877 19.993998 8.585628 -0.000012 -0.000130 -0.000040 df H 3.869451 21.920014 5.809095 -0.000154 -0.000098 -0.000032 df H 2.333472 22.758081 8.712709 0.000162 0.000078 -0.000035 df H 14.334799 23.429897 2.042969 0.000012 -0.000009 0.000018 df H 17.195887 21.707206 2.676783 -0.000137 0.000080 0.000145 df H 16.019862 23.909232 4.952927 0.000046 -0.000082 -0.000048 df H 15.581750 17.858468 23.690873 -0.000049 0.000083 -0.000008 df H 13.247633 17.043797 21.388503 0.000055 0.000013 -0.000024 df H 12.300586 18.502360 24.307311 0.000008 -0.000009 -0.000125 df H 13.347841 27.334322 22.201490 -0.000027 -0.000210 -0.000070 df H 10.184961 28.226687 21.410507 -0.000002 -0.000016 -0.000117 df H 12.405775 30.595451 22.409279 -0.000036 0.000261 -0.000081 df H 22.088648 32.590919 14.827451 -0.000038 -0.000005 -0.000104 df H 25.001865 32.544439 16.563573 0.000092 -0.000109 0.000018 df H 22.468378 34.581977 17.559812 0.000081 0.000305 0.000057 df H 21.423229 32.198891 4.200784 0.000030 0.000214 -0.000070 df H 21.459382 28.800936 4.323136 -0.000006 0.000015 -0.000211 df H 24.207988 30.543148 5.221193 -0.000009 -0.000223 0.000099 df H 8.726766 29.953693 9.982147 -0.000016 -0.000066 -0.000017 df H 10.572792 32.667116 9.081001 0.000109 -0.000106 0.000033 df H 11.486793 30.787108 11.763339 -0.000130 -0.000214 -0.000314 df H 25.115098 20.797988 2.079302 0.000159 0.000126 0.000034 df H 22.201097 19.146101 2.668115 -0.000052 -0.000120 -0.000050 df H 24.695636 19.016684 4.944094 -0.000154 0.000070 -0.000031 df H 29.141632 30.467523 6.038728 -0.000031 -0.000058 0.000117 df H 30.552963 31.350035 8.992455 -0.000043 -0.000014 -0.000050 df H 27.183984 31.043657 8.764246 0.000026 0.000101 -0.000023 df H 33.417622 27.731677 17.687216 -0.000174 -0.000057 0.000023 df H 32.393122 24.501635 17.849164 -0.000138 -0.000086 0.000076 df H 32.228324 26.493472 20.608916 0.000052 -0.000121 -0.000062 df H 19.614677 22.159117 23.782317 -0.000041 -0.000056 0.000168 df H 20.051590 24.587023 21.471122 0.000011 -0.000054 -0.000127 df H 21.807437 24.692129 24.378710 0.000105 0.000240 0.000138 df H 31.453758 21.701133 21.390987 0.000001 -0.000052 -0.000170 df H 32.375860 18.577982 22.357154 0.000024 -0.000009 0.000022 df H 29.088421 19.424259 22.208397 0.000083 -0.000068 -0.000179 df H 29.102363 9.233090 14.785709 -0.000065 -0.000170 0.000002 df H 27.560331 6.759362 16.520963 0.000097 0.000119 0.000144 df H 30.605692 7.880525 17.522088 -0.000286 -0.000051 0.000013 df H 26.605269 8.419508 5.250331 0.000168 0.000153 0.000162 df H 29.300814 10.243671 4.284041 0.000033 0.000200 -0.000011 df H 26.219695 11.671278 4.402371 -0.000108 0.000061 0.000040 df H 33.508469 22.170888 10.113795 0.000191 -0.000073 0.000126 df H 34.984085 19.298762 9.052230 -0.000133 0.000132 -0.000115 df H 32.945023 19.267156 11.773094 -0.000137 0.000010 -0.000141 df H 17.359163 12.666833 2.034347 0.000066 -0.000111 -0.000096 df H 17.346132 15.985886 2.778417 -0.000014 0.000066 0.000006 df H 16.065421 13.767811 4.978405 -0.000119 0.000009 0.000100 df H 24.059499 4.404154 6.041591 -0.000066 0.000021 0.000176 df H 24.005334 2.632006 8.928440 0.000214 0.000020 -0.000179 df H 25.369301 5.737886 8.890522 0.000108 -0.000077 0.000131 df H 18.588512 3.574785 20.473433 0.000119 -0.000013 -0.000091 df H 19.144443 1.878911 17.592840 -0.000098 0.000103 0.000207 df H 16.867025 4.391411 17.647926 0.000173 0.000084 -0.000077 df H 23.178060 14.998546 21.513424 0.000013 0.000074 0.000239 df H 22.336953 13.457410 24.420393 0.000015 0.000242 -0.000098 df H 21.245532 16.607372 23.769855 0.000054 -0.000258 -0.000003 df binding energy -20.8435140Ha -567.18112eV -13079.764kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5109896Ha Electrostatic = 3.4257465Ha Exchange-correlation = 7.3369694Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011627Ha ===================== Total DFT-D energy = -18979.0259241Ha Total Energy Binding E Time Iter Ef -18979.025924Ha -20.8435140Ha 367.1m 14 Df binding energy extrapolated to T=0K -20.8435140 Ha -567.18112 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 393 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.781036 11.106934 9.349895 2 S 7.488909 11.428451 11.389690 3 Au 8.371560 9.946601 4.640566 4 S 7.214628 10.543117 2.576658 5 Au 9.538058 12.836763 7.022940 6 Au 11.570752 14.080744 8.506698 7 Au 7.239684 13.393056 5.530735 8 Au 7.756502 8.178421 6.979199 9 Au 5.662771 9.326572 8.437734 10 Au 8.477978 5.907721 5.511329 11 Au 12.348872 11.923978 7.028715 12 Au 14.443584 10.744910 8.408157 13 Au 11.619636 14.223228 5.663426 14 Au 14.314021 10.720938 5.561077 15 Au 7.150628 11.083939 6.983660 16 S 3.960251 8.325828 9.824203 17 S 16.202359 10.364320 4.101713 18 Au 12.689580 8.975916 7.029841 19 Au 11.540127 10.463798 9.370490 20 S 12.465054 11.399277 11.422898 21 Au 10.775375 11.445701 4.665460 22 S 11.869915 12.207782 2.631029 23 Au 12.724851 6.592117 8.499006 24 S 11.142834 16.286444 4.506435 25 S 11.550047 16.002703 9.968801 26 Au 10.477735 7.003519 7.008135 27 S 14.401557 5.641014 9.948326 28 Au 12.832195 6.482639 5.653923 29 S 14.888647 5.879906 4.551137 30 S 16.388377 9.872881 9.538529 31 Au 8.393286 5.766000 8.356935 32 S 6.666652 4.506891 9.477847 33 S 7.241012 4.437796 4.044738 34 S 6.589960 15.206409 4.075070 35 Au 9.596179 8.392349 9.356601 36 S 9.939934 7.133766 11.412439 37 Au 10.875586 8.607114 4.653978 38 S 10.959549 7.295994 2.599370 39 Au 7.117482 13.477267 8.377423 40 Au 5.539484 9.312590 5.586912 41 S 4.026976 7.844908 4.421357 42 S 6.897494 15.570959 9.554582 43 Au 5.295483 6.410366 9.585791 44 Au 5.623316 6.125412 4.297535 45 Au 9.229868 15.818823 9.674970 46 Au 8.857888 15.766185 4.348957 47 Au 15.422979 7.735249 9.662145 48 Au 15.557321 8.123627 4.384611 49 Au 10.932690 5.243304 3.752789 50 S 10.968790 3.068142 4.666846 51 Au 11.053614 3.334967 6.994106 52 Au 10.614658 5.205580 10.245122 53 S 11.244264 3.130648 9.319267 54 Au 13.668689 13.168826 3.801436 55 S 15.545311 14.261487 4.721036 56 Au 15.228112 14.259449 7.043352 57 Au 13.813040 12.950689 10.275858 58 S 15.276039 14.559349 9.369026 59 Au 5.458115 11.607947 3.722785 60 S 3.558005 12.674408 4.618525 61 Au 3.693797 12.404913 6.941573 62 Au 5.490649 11.816936 10.204077 63 S 3.388234 12.315352 9.263208 64 Au 9.994569 9.991890 7.002596 65 C 3.860277 8.386079 2.672436 66 C 6.785729 3.063909 5.184467 67 C 2.572517 8.150833 8.626671 68 C 7.125716 4.251399 11.241280 69 C 3.069132 14.070828 9.698704 70 C 2.136184 11.600382 4.168061 71 C 8.193661 11.919514 1.858407 72 C 7.287382 9.744389 12.090810 73 C 6.440217 15.249363 11.307042 74 C 12.140879 17.331218 8.840822 75 C 11.714421 16.160409 2.761591 76 C 5.628643 16.274774 5.227409 77 C 12.573197 10.692438 1.869320 78 C 15.346516 16.036057 4.286896 79 C 16.963909 13.982292 9.812784 80 C 11.107023 12.412215 12.133376 81 C 16.377433 10.421011 11.295550 82 C 15.238604 4.454821 8.818059 83 C 14.544457 5.446778 2.796835 84 C 17.614950 10.646182 5.248345 85 C 9.277867 7.446113 1.878726 86 C 12.637986 2.397505 4.288106 87 C 9.882302 1.972353 9.740853 88 C 11.483546 7.811928 12.140500 89 H 3.303625 7.603702 2.140766 90 H 4.836556 8.545219 2.203573 91 H 3.292711 9.323562 2.658782 92 H 6.450485 3.441409 6.156017 93 H 7.684119 2.447354 5.314944 94 H 5.991100 2.476789 4.707147 95 H 1.853215 7.434421 9.042307 96 H 2.925869 7.810382 7.647751 97 H 2.106864 9.139927 8.529036 98 H 7.903690 3.480433 11.282678 99 H 6.228181 3.905439 11.768973 100 H 7.498762 5.174836 11.695340 101 H 2.968863 14.128889 10.790000 102 H 2.123903 14.367230 9.226374 103 H 3.880215 14.720963 9.352372 104 H 2.274339 10.580368 4.543319 105 H 2.047625 11.599572 3.074040 106 H 1.234820 12.043058 4.610567 107 H 7.585649 12.398568 1.081092 108 H 9.099671 11.486959 1.416492 109 H 8.477346 12.652221 2.620976 110 H 8.245507 9.450294 12.536670 111 H 7.010346 9.019189 11.318308 112 H 6.509190 9.791027 12.862875 113 H 7.063373 14.464700 11.748523 114 H 5.389649 14.936919 11.329952 115 H 6.564854 16.190415 11.858480 116 H 11.688809 17.246372 7.846349 117 H 13.230417 17.221775 8.765065 118 H 11.889753 18.299994 9.292252 119 H 11.336685 17.038919 2.222959 120 H 11.355816 15.240799 2.287705 121 H 12.810316 16.162738 2.762937 122 H 4.618006 15.850812 5.282324 123 H 5.594881 17.286693 4.805459 124 H 6.078549 16.291836 6.224891 125 H 13.290337 11.005821 1.100319 126 H 11.748315 10.131681 1.411906 127 H 13.068368 10.063196 2.616302 128 H 15.421088 16.122719 3.195557 129 H 16.167932 16.589724 4.758602 130 H 14.385145 16.427596 4.637839 131 H 17.683844 14.674971 9.359671 132 H 17.141702 12.965707 9.445371 133 H 17.054494 14.019742 10.905769 134 H 10.379640 11.726100 12.585060 135 H 10.610845 13.010892 11.362028 136 H 11.539999 13.066512 12.900658 137 H 16.644612 11.483745 11.319623 138 H 17.132567 9.831045 11.830896 139 H 15.392929 10.278875 11.752178 140 H 15.400308 4.885941 7.824260 141 H 14.584299 3.576900 8.742517 142 H 16.195834 4.170194 9.272290 143 H 14.078902 4.455412 2.778356 144 H 15.505323 5.420717 2.267017 145 H 13.874865 6.176174 2.329635 146 H 17.731918 11.732329 5.351990 147 H 18.512781 10.212465 4.790234 148 H 17.433755 10.195740 6.230053 149 H 9.186074 6.702999 1.076530 150 H 9.179178 8.459366 1.470275 151 H 8.501455 7.285612 2.634458 152 H 12.731738 2.330578 3.197072 153 H 12.703076 1.392798 4.724727 154 H 13.424856 3.036359 4.704662 155 H 9.836617 1.891695 10.834074 156 H 10.130803 0.994277 9.309730 157 H 8.925645 2.323835 9.338880 158 H 12.265301 7.936889 11.384414 159 H 11.820207 7.121355 12.922716 160 H 11.242652 8.788243 12.578465 ---------------------------------------------------------------------- Energy is -20.843514044 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.718 4.544 Dihedral: 7 39 9 40 -5.123 -5.496 Dihedral: 40 9 31 10 5.222 5.258 Dihedral: 10 31 23 28 -5.048 -5.341 Dihedral: 28 23 12 14 5.061 4.829 Dihedral: 14 12 6 13 -4.906 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 393 -18979.0259241 -0.0000133 0.000426 0.008962 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624796Ha -20.4423858Ha 1.48E-02 367.2m 1 Ef -18978.617810Ha -20.4353995Ha 1.15E-02 367.2m 2 Ef -18978.625636Ha -20.4432259Ha 2.53E-03 367.3m 3 Ef -18978.624919Ha -20.4425088Ha 1.22E-03 367.3m 4 Ef -18978.624813Ha -20.4424027Ha 8.42E-04 367.4m 5 Ef -18978.624775Ha -20.4423648Ha 5.84E-04 367.4m 6 Ef -18978.624773Ha -20.4423625Ha 9.17E-05 367.5m 7 Ef -18978.624794Ha -20.4423839Ha 3.87E-05 367.5m 8 Ef -18978.624798Ha -20.4423881Ha 1.82E-05 367.6m 9 Ef -18978.624800Ha -20.4423895Ha 1.06E-05 367.6m 10 Ef -18978.624801Ha -20.4423912Ha 4.01E-06 367.7m 11 Ef -18978.624802Ha -20.4423920Ha 1.76E-06 367.7m 12 Ef -18978.624802Ha -20.4423924Ha 8.54E-07 367.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16998Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11778Ha -3.205eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.592520 20.990176 17.668939 0.000010 -0.000127 -0.000129 df S 14.151953 21.598172 21.522576 0.000089 0.000187 -0.000020 df Au 15.819744 18.796827 8.768951 0.000082 -0.000112 0.000144 df S 13.632523 19.924656 4.869453 -0.000008 0.000119 -0.000300 df Au 18.024369 24.259586 13.271128 0.000020 -0.000018 0.000175 df Au 21.867364 26.609096 16.074138 -0.000458 -0.000347 0.000069 df Au 13.679921 25.309067 10.449920 0.001113 0.000080 0.000000 df Au 14.657272 15.453726 13.188086 -0.000206 0.000142 -0.000181 df Au 10.700915 17.624971 15.946124 0.001035 -0.000363 0.000081 df Au 16.019109 11.163000 10.415418 -0.000485 0.000995 0.000067 df Au 23.335872 22.532637 13.281525 -0.000137 0.000054 -0.000021 df Au 27.293922 20.305464 15.889292 0.000090 0.000880 -0.000068 df Au 21.958597 26.877924 10.702172 0.000487 0.000132 0.000239 df Au 27.048511 20.259035 10.507877 -0.000098 -0.000740 0.000019 df Au 13.512694 20.945473 13.197349 -0.000044 -0.000014 0.000062 df S 7.483799 15.732452 18.565000 0.000226 -0.000011 0.000010 df S 30.619316 19.581648 7.754201 -0.000097 -0.000126 -0.000098 df Au 23.977733 16.962917 13.285457 -0.000001 -0.000292 0.000074 df Au 21.805752 19.774349 17.707682 -0.000009 0.000097 0.000083 df S 23.556693 21.541146 21.585481 -0.000047 -0.000074 -0.000127 df Au 20.360928 21.629354 8.815343 -0.000055 0.000058 -0.000143 df S 22.429679 23.070683 4.971610 -0.000141 -0.000055 0.000105 df Au 24.046841 12.457031 16.062038 0.000331 0.000712 -0.000173 df S 21.059116 30.776971 8.516036 0.000000 0.000137 -0.000020 df S 21.825149 30.243938 18.835656 -0.000082 0.000160 -0.000141 df Au 19.799818 13.233883 13.244287 0.000344 -0.000066 -0.000080 df S 27.217555 10.660807 18.797527 0.000017 0.000030 0.000004 df Au 24.249103 12.251764 10.686037 -0.000412 -0.000541 0.000244 df S 28.135495 11.107715 8.601454 0.000130 -0.000280 -0.000224 df S 30.969935 18.659273 18.023197 0.000315 -0.000046 -0.000185 df Au 15.860387 10.894430 15.793472 0.000118 -0.000906 0.000056 df S 12.598275 8.515528 17.910739 0.000041 0.000154 -0.000014 df S 13.681846 8.384947 7.644683 0.000075 0.000054 0.000064 df S 12.453768 28.738328 7.702626 -0.000195 -0.000301 0.000142 df Au 18.133780 15.860047 17.681440 -0.000023 -0.000094 0.000123 df S 18.784591 13.480057 21.564849 -0.000180 0.000016 0.000042 df Au 20.551168 16.264950 8.794794 0.000040 0.000031 0.000067 df S 20.711535 13.788413 4.912850 0.000063 -0.000094 -0.000030 df Au 13.447970 25.468147 15.830107 -0.000826 -0.000340 -0.000014 df Au 10.468757 17.597212 10.558602 -0.001077 0.000393 0.000050 df S 7.610049 14.826300 8.355075 -0.000028 0.000078 -0.000313 df S 13.032736 29.423289 18.055453 -0.000079 0.000012 -0.000039 df Au 10.008567 12.112996 18.114099 -0.000079 -0.000218 0.000133 df Au 10.625267 11.575671 8.120583 0.000210 -0.000031 -0.000055 df Au 17.440018 29.892690 18.280790 0.000026 0.000042 -0.000014 df Au 16.740047 29.796104 8.220028 -0.000015 -0.000095 0.000072 df Au 29.147016 14.619061 18.257287 0.000031 -0.000091 0.000090 df Au 29.397489 15.347146 8.288442 0.000014 0.000152 0.000076 df Au 20.659724 9.910103 7.091760 -0.000161 0.000112 -0.000104 df S 20.726157 5.798392 8.818425 -0.000019 -0.000178 -0.000053 df Au 20.888798 6.301466 13.216863 -0.000080 -0.000080 -0.000018 df Au 20.060318 9.837364 19.359103 0.000030 0.000160 -0.000276 df S 21.252367 5.916393 17.610751 0.000092 -0.000078 0.000008 df Au 25.830469 24.884098 7.183620 -0.000103 -0.000091 -0.000009 df S 29.377561 26.946468 8.921765 -0.000093 0.000106 -0.000009 df Au 28.776979 26.946309 13.309933 0.000019 -0.000096 -0.000331 df Au 26.101993 24.474737 19.417856 0.000156 -0.000145 -0.000005 df S 28.866042 27.515992 17.705206 0.000237 -0.000014 0.000176 df Au 10.314651 21.937002 7.036075 -0.000110 0.000149 -0.000065 df S 6.724343 23.953386 8.728914 -0.000072 0.000030 0.000070 df Au 6.979460 23.441430 13.118966 0.000114 0.000074 -0.000005 df Au 10.374857 22.329559 19.283175 0.000027 0.000329 -0.000257 df S 6.400892 23.269367 17.505692 0.000168 -0.000108 -0.000014 df Au 18.885346 18.883045 13.232148 -0.000081 0.000173 -0.000303 df C 7.295650 15.849814 5.049693 0.000006 0.000155 0.000201 df C 12.820478 5.791228 9.799426 -0.000049 -0.000269 0.000100 df C 4.862752 15.398795 16.300826 0.000007 0.000021 0.000058 df C 13.464892 8.031795 21.243214 0.000107 -0.000109 0.000300 df C 5.796242 26.586709 18.330721 0.000091 0.000216 -0.000045 df C 4.037282 21.925469 7.875249 0.000048 -0.000168 -0.000072 df C 15.482658 22.523708 3.510575 -0.000156 -0.000095 0.000115 df C 13.771809 18.414928 22.849426 0.000000 -0.000220 0.000033 df C 12.168635 28.816699 21.367526 0.000102 0.000075 0.000321 df C 22.940573 32.753011 16.701213 -0.000054 -0.000209 0.000212 df C 22.139049 30.538105 5.218498 0.000233 0.000074 -0.000136 df C 10.639675 30.757964 9.881845 -0.000340 0.000333 0.000247 df C 23.757594 20.206589 3.532050 0.000019 0.000155 -0.000142 df C 29.005354 30.299698 8.098471 -0.000028 0.000156 0.000047 df C 32.054836 26.428762 18.546266 -0.000070 -0.000135 0.000066 df C 20.988893 23.453553 22.930181 -0.000146 0.000151 0.000026 df C 30.949510 19.694627 21.344207 0.000085 0.000235 0.000343 df C 28.799070 8.420774 16.657869 0.000134 0.000005 -0.000009 df C 27.487339 10.288873 5.286728 0.000140 0.000016 0.000341 df C 33.288118 20.114313 9.924180 0.000124 0.000036 0.000149 df C 17.533466 14.073073 3.549925 -0.000279 0.000045 -0.000014 df C 23.878442 4.529036 8.101620 0.000010 0.000019 0.000127 df C 18.678945 3.726019 18.408531 -0.000297 -0.000132 -0.000055 df C 21.700582 14.763345 22.941638 0.000336 0.000148 0.000158 df H 6.246601 14.370490 4.043401 -0.000109 -0.000048 0.000267 df H 9.140972 16.152129 4.165655 -0.000099 0.000006 -0.000078 df H 6.221946 17.620615 5.023856 0.000094 -0.000029 -0.000028 df H 12.184612 6.507314 11.633654 0.000128 -0.000038 -0.000142 df H 14.517990 4.626797 10.050910 0.000052 -0.000000 -0.000093 df H 11.320521 4.679226 8.897959 0.000076 -0.000176 0.000033 df H 3.501652 14.047180 17.086785 0.000052 0.000092 -0.000148 df H 5.530803 14.751798 14.452008 -0.000051 0.000155 0.000020 df H 3.983264 17.267596 16.110855 -0.000075 -0.000104 -0.000038 df H 14.935667 6.575878 21.322532 -0.000334 0.000044 -0.000025 df H 11.768599 7.377544 22.239278 0.000098 0.000049 -0.000295 df H 14.169004 9.777257 22.101134 -0.000080 -0.000055 -0.000156 df H 5.608217 26.694625 20.393006 0.000049 -0.000247 -0.000096 df H 4.008950 27.146212 17.439728 -0.000019 -0.000041 0.000022 df H 7.327873 27.816457 17.676301 -0.000006 0.000098 0.000025 df H 4.297579 19.998008 8.584168 0.000017 -0.000045 -0.000047 df H 3.871428 21.925058 5.807849 -0.000139 -0.000082 -0.000002 df H 2.334125 22.763028 8.710976 0.000161 0.000122 -0.000013 df H 14.334288 23.429825 2.041748 0.000053 0.000013 0.000021 df H 17.194609 21.706118 2.674893 -0.000084 0.000097 0.000114 df H 16.019865 23.908215 4.951048 0.000021 -0.000144 -0.000086 df H 15.581855 17.859052 23.692627 -0.000145 0.000049 0.000015 df H 13.248602 17.044725 21.389530 0.000087 0.000059 -0.000011 df H 12.301653 18.503607 24.308635 0.000069 -0.000021 -0.000110 df H 13.347130 27.335065 22.202234 -0.000058 -0.000178 -0.000103 df H 10.184084 28.224559 21.410183 0.000074 -0.000032 -0.000151 df H 12.403300 30.595511 22.408120 -0.000024 0.000156 -0.000162 df H 22.086198 32.590273 14.822537 0.000002 0.000015 -0.000001 df H 24.999248 32.546404 16.558188 0.000003 -0.000120 0.000024 df H 22.465140 34.584067 17.552196 0.000091 0.000198 -0.000007 df H 21.425683 32.198474 4.200981 0.000057 0.000188 -0.000029 df H 21.460074 28.800328 4.323885 -0.000041 -0.000007 -0.000180 df H 24.209673 30.542240 5.220986 -0.000112 -0.000190 0.000101 df H 8.730050 29.956643 9.989378 -0.000017 -0.000105 0.000021 df H 10.575369 32.670247 9.084798 0.000136 -0.000109 0.000074 df H 11.492531 30.790371 11.765744 -0.000115 -0.000215 -0.000283 df H 25.115193 20.799157 2.081328 0.000132 0.000156 0.000059 df H 22.200179 19.147757 2.664608 0.000046 -0.000149 -0.000027 df H 24.690384 19.015742 4.943973 -0.000204 0.000062 -0.000064 df H 29.147557 30.461442 6.036144 -0.000042 -0.000068 0.000140 df H 30.558148 31.345378 8.990112 0.000012 0.000016 -0.000013 df H 27.188976 31.041504 8.759824 0.000076 0.000068 -0.000055 df H 33.414343 27.739918 17.690856 -0.000127 0.000056 -0.000046 df H 32.393105 24.508198 17.851406 -0.000175 -0.000112 0.000011 df H 32.223952 26.500302 20.612125 0.000023 -0.000066 0.000042 df H 19.615163 22.155138 23.781913 0.000011 -0.000041 0.000189 df H 20.052117 24.586306 21.473303 0.000064 -0.000072 -0.000124 df H 21.806202 24.687802 24.382227 0.000056 0.000176 0.000121 df H 31.453397 21.703096 21.390470 -0.000030 -0.000069 -0.000132 df H 32.377476 18.579920 22.354592 0.000035 -0.000010 -0.000007 df H 29.089262 19.425690 22.207987 0.000011 -0.000028 -0.000124 df H 29.103082 9.238210 14.781047 -0.000083 -0.000186 0.000070 df H 27.562692 6.761992 16.513736 0.000118 0.000156 0.000128 df H 30.608699 7.882758 17.514462 -0.000283 -0.000039 -0.000012 df H 26.606718 8.415619 5.250552 0.000109 0.000094 0.000142 df H 29.303448 10.240052 4.285945 0.000040 0.000241 -0.000051 df H 26.222899 11.667609 4.402625 -0.000123 0.000105 0.000002 df H 33.507418 22.166293 10.122758 0.000218 -0.000218 0.000112 df H 34.985554 19.297461 9.058768 -0.000263 0.000234 -0.000024 df H 32.944135 19.260198 11.777326 -0.000154 0.000037 -0.000246 df H 17.359336 12.671209 2.032453 0.000002 0.000030 0.000012 df H 17.346048 15.988220 2.780365 -0.000060 -0.000077 0.000041 df H 16.066171 13.767969 4.976877 -0.000017 0.000035 -0.000051 df H 24.054289 4.400667 6.039806 -0.000053 0.000037 0.000164 df H 24.001063 2.631115 8.928720 0.000195 -0.000020 -0.000146 df H 25.366427 5.736447 8.886072 0.000038 -0.000092 0.000083 df H 18.594450 3.571964 20.474328 0.000084 -0.000015 -0.000119 df H 19.147933 1.878225 17.591701 -0.000042 0.000007 0.000188 df H 16.870728 4.392317 17.652162 0.000222 0.000134 -0.000002 df H 23.177020 14.999853 21.511973 -0.000031 0.000086 0.000172 df H 22.337249 13.459308 24.420795 0.000029 0.000220 0.000004 df H 21.244816 16.608499 23.768832 0.000082 -0.000226 0.000031 df binding energy -20.8435275Ha -567.18148eV -13079.772kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5088742Ha Electrostatic = 3.4236492Ha Exchange-correlation = 7.3369103Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011351Ha ===================== Total DFT-D energy = -18979.0259375Ha Total Energy Binding E Time Iter Ef -18979.025938Ha -20.8435275Ha 368.0m 14 Df binding energy extrapolated to T=0K -20.8435275 Ha -567.18148 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 394 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.780384 11.107523 9.350000 2 S 7.488891 11.429260 11.389257 3 Au 8.371448 9.946853 4.640329 4 S 7.214020 10.543674 2.576804 5 Au 9.538085 12.837620 7.022778 6 Au 11.571711 14.080927 8.506067 7 Au 7.239102 13.392981 5.529859 8 Au 7.756294 8.177760 6.978834 9 Au 5.662681 9.326733 8.438325 10 Au 8.476947 5.907205 5.511602 11 Au 12.348812 11.923758 7.028280 12 Au 14.443321 10.745189 8.408251 13 Au 11.619989 14.223185 5.663345 14 Au 14.313456 10.720620 5.560529 15 Au 7.150610 11.083867 6.983737 16 S 3.960256 8.325255 9.824175 17 S 16.203044 10.362162 4.103346 18 Au 12.688470 8.976389 7.030361 19 Au 11.539107 10.464135 9.370502 20 S 12.465665 11.399083 11.422544 21 Au 10.774539 11.445761 4.664879 22 S 11.869275 12.208480 2.630863 23 Au 12.725040 6.591977 8.499665 24 S 11.144004 16.286472 4.506492 25 S 11.549371 16.004403 9.967400 26 Au 10.477613 7.003069 7.008575 27 S 14.402910 5.641456 9.947223 28 Au 12.832072 6.483354 5.654807 29 S 14.888663 5.877949 4.551694 30 S 16.388584 9.874062 9.537465 31 Au 8.392955 5.765084 8.357545 32 S 6.666720 4.506224 9.477955 33 S 7.240121 4.437123 4.045392 34 S 6.590250 15.207668 4.076054 35 Au 9.595983 8.392775 9.356615 36 S 9.940378 7.133339 11.411626 37 Au 10.875210 8.607041 4.654005 38 S 10.960072 7.296514 2.599768 39 Au 7.116359 13.477163 8.376932 40 Au 5.539828 9.312043 5.587372 41 S 4.027065 7.845740 4.421316 42 S 6.896627 15.570134 9.554534 43 Au 5.296306 6.409921 9.585568 44 Au 5.622649 6.125581 4.297227 45 Au 9.228860 15.818530 9.673778 46 Au 8.858452 15.767419 4.349852 47 Au 15.423937 7.736074 9.661340 48 Au 15.556481 8.121360 4.386054 49 Au 10.932655 5.244201 3.752798 50 S 10.967810 3.068377 4.666509 51 Au 11.053876 3.334592 6.994063 52 Au 10.615463 5.205709 10.244396 53 S 11.246268 3.130820 9.319208 54 Au 13.668896 13.168098 3.801408 55 S 15.545936 14.259457 4.721195 56 Au 15.228121 14.259373 7.043313 57 Au 13.812580 12.951473 10.275487 58 S 15.275252 14.560836 9.369192 59 Au 5.458278 11.608561 3.723331 60 S 3.558369 12.675586 4.619142 61 Au 3.693371 12.404670 6.942258 62 Au 5.490138 11.816294 10.204217 63 S 3.387206 12.313619 9.263613 64 Au 9.993695 9.992477 7.002151 65 C 3.860691 8.387360 2.672182 66 C 6.784305 3.064586 5.185633 67 C 2.573257 8.148691 8.626026 68 C 7.125314 4.250243 11.241425 69 C 3.067239 14.069081 9.700200 70 C 2.136438 11.602458 4.167402 71 C 8.193070 11.919033 1.857716 72 C 7.287727 9.744760 12.091395 73 C 6.439364 15.249140 11.307208 74 C 12.139629 17.332147 8.837901 75 C 11.715480 16.160069 2.761510 76 C 5.630273 16.276414 5.229247 77 C 12.571977 10.692866 1.869080 78 C 15.348972 16.033910 4.285526 79 C 16.962689 13.985499 9.814261 80 C 11.106844 12.411086 12.134129 81 C 16.377776 10.421948 11.294868 82 C 15.239812 4.456082 8.814965 83 C 14.545673 5.444637 2.797616 84 C 17.615313 10.644036 5.251650 85 C 9.278311 7.447150 1.878540 86 C 12.635927 2.396663 4.287192 87 C 9.884472 1.971724 9.741375 88 C 11.483453 7.812426 12.140192 89 H 3.305559 7.604536 2.139676 90 H 4.837194 8.547338 2.204370 91 H 3.292512 9.324428 2.658510 92 H 6.447819 3.443522 6.156265 93 H 7.682589 2.448395 5.318712 94 H 5.990562 2.476140 4.708597 95 H 1.852995 7.433448 9.041937 96 H 2.926775 7.806315 7.647673 97 H 2.107853 9.137618 8.525497 98 H 7.903615 3.479805 11.283398 99 H 6.227674 3.904028 11.768519 100 H 7.497914 5.173901 11.695416 101 H 2.967740 14.126187 10.791514 102 H 2.121445 14.365157 9.228707 103 H 3.877744 14.719835 9.353896 104 H 2.274181 10.582490 4.542546 105 H 2.048671 11.602241 3.073382 106 H 1.235166 12.045675 4.609650 107 H 7.585379 12.398529 1.080447 108 H 9.098995 11.486383 1.415493 109 H 8.477347 12.651683 2.619982 110 H 8.245563 9.450603 12.537598 111 H 7.010858 9.019680 11.318852 112 H 6.509754 9.791687 12.863576 113 H 7.062997 14.465094 11.748916 114 H 5.389185 14.935793 11.329781 115 H 6.563544 16.190447 11.857867 116 H 11.687512 17.246030 7.843749 117 H 13.229032 17.222815 8.762216 118 H 11.888040 18.301100 9.288222 119 H 11.337983 17.038699 2.223064 120 H 11.356182 15.240477 2.288101 121 H 12.811207 16.162257 2.762827 122 H 4.619744 15.852373 5.286151 123 H 5.596244 17.288350 4.807468 124 H 6.081585 16.293562 6.226163 125 H 13.290388 11.006440 1.101391 126 H 11.747829 10.132557 1.410050 127 H 13.065589 10.062697 2.616238 128 H 15.424223 16.119501 3.194190 129 H 16.170676 16.587260 4.757362 130 H 14.387787 16.426456 4.635499 131 H 17.682109 14.679332 9.361598 132 H 17.141693 12.969180 9.446557 133 H 17.052181 14.023356 10.907467 134 H 10.379897 11.723994 12.584847 135 H 10.611123 13.010513 11.363183 136 H 11.539345 13.064222 12.902519 137 H 16.644421 11.484784 11.319349 138 H 17.133422 9.832070 11.829541 139 H 15.393374 10.279632 11.751961 140 H 15.400688 4.888650 7.821793 141 H 14.585548 3.578292 8.738693 142 H 16.197426 4.171376 9.268254 143 H 14.079669 4.453354 2.778473 144 H 15.506717 5.418802 2.268025 145 H 13.876561 6.174233 2.329769 146 H 17.731362 11.729897 5.356733 147 H 18.513558 10.211777 4.793693 148 H 17.433286 10.192058 6.232292 149 H 9.186165 6.705315 1.075528 150 H 9.179133 8.460602 1.471306 151 H 8.501851 7.285695 2.633650 152 H 12.728981 2.328733 3.196128 153 H 12.700816 1.392326 4.724875 154 H 13.423335 3.035597 4.702307 155 H 9.839759 1.890202 10.834548 156 H 10.132650 0.993914 9.309127 157 H 8.927605 2.324314 9.341122 158 H 12.264751 7.937580 11.383646 159 H 11.820363 7.122359 12.922928 160 H 11.242272 8.788839 12.577924 ---------------------------------------------------------------------- Energy is -20.843527479 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.716 4.544 Dihedral: 7 39 9 40 -5.120 -5.496 Dihedral: 40 9 31 10 5.217 5.258 Dihedral: 10 31 23 28 -5.040 -5.341 Dihedral: 28 23 12 14 5.049 4.829 Dihedral: 14 12 6 13 -4.906 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262083 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 394 -18979.0259375 -0.0000134 0.000420 0.008247 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624822Ha -20.4424124Ha 1.48E-02 368.1m 1 Ef -18978.617846Ha -20.4354358Ha 1.15E-02 368.1m 2 Ef -18978.625672Ha -20.4432617Ha 2.53E-03 368.2m 3 Ef -18978.624954Ha -20.4425441Ha 1.23E-03 368.2m 4 Ef -18978.624848Ha -20.4424382Ha 8.43E-04 368.3m 5 Ef -18978.624810Ha -20.4424002Ha 5.84E-04 368.3m 6 Ef -18978.624808Ha -20.4423980Ha 9.17E-05 368.4m 7 Ef -18978.624829Ha -20.4424194Ha 3.87E-05 368.4m 8 Ef -18978.624834Ha -20.4424237Ha 1.82E-05 368.5m 9 Ef -18978.624835Ha -20.4424251Ha 1.06E-05 368.5m 10 Ef -18978.624837Ha -20.4424268Ha 4.03E-06 368.6m 11 Ef -18978.624838Ha -20.4424276Ha 1.77E-06 368.6m 12 Ef -18978.624838Ha -20.4424280Ha 8.54E-07 368.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16999Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11779Ha -3.205eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.591468 20.991151 17.669333 -0.000062 -0.000108 -0.000037 df S 14.151913 21.599550 21.521532 0.000100 0.000318 -0.000215 df Au 15.819939 18.797094 8.768542 0.000102 -0.000089 0.000095 df S 13.631832 19.925558 4.870525 -0.000023 0.000237 -0.000196 df Au 18.024466 24.261541 13.270415 0.000100 0.000016 0.000153 df Au 21.868307 26.609634 16.073464 -0.000431 -0.000382 0.000010 df Au 13.678915 25.308938 10.447827 0.001056 0.000156 -0.000125 df Au 14.657479 15.452317 13.188073 -0.000185 0.000090 -0.000225 df Au 10.701100 17.625857 15.947381 0.001013 -0.000323 0.000124 df Au 16.017901 11.161937 10.415706 -0.000531 0.000974 0.000047 df Au 23.336053 22.532451 13.281111 -0.000081 0.000024 -0.000026 df Au 27.293615 20.305869 15.889580 0.000152 0.000837 -0.000001 df Au 21.959718 26.877850 10.702002 0.000475 0.000155 0.000223 df Au 27.047375 20.258727 10.507056 -0.000120 -0.000711 -0.000018 df Au 13.512895 20.945473 13.197361 -0.000053 -0.000047 0.000100 df S 7.484047 15.731567 18.565564 0.000165 0.000067 0.000034 df S 30.619597 19.576915 7.757239 -0.000153 -0.000077 -0.000131 df Au 23.975825 16.964427 13.286418 -0.000024 -0.000198 0.000077 df Au 21.804647 19.774595 17.707647 -0.000057 0.000044 0.000051 df S 23.558822 21.540042 21.585425 0.000072 -0.000136 -0.000101 df Au 20.359245 21.629506 8.814715 -0.000117 0.000005 -0.000142 df S 22.428054 23.072306 4.970939 -0.000133 0.000007 0.000036 df Au 24.047257 12.456643 16.063005 0.000398 0.000625 -0.000066 df S 21.061562 30.776797 8.516688 0.000010 0.000066 -0.000008 df S 21.823766 30.246402 18.834228 -0.000028 0.000157 -0.000004 df Au 19.799184 13.233593 13.244914 0.000346 -0.000058 -0.000079 df S 27.219962 10.661800 18.795223 -0.000091 0.000126 0.000050 df Au 24.248473 12.253308 10.686920 -0.000483 -0.000492 0.000296 df S 28.135148 11.103552 8.603002 0.000218 -0.000138 -0.000313 df S 30.969714 18.661496 18.021341 0.000238 -0.000052 -0.000244 df Au 15.860508 10.892425 15.794330 0.000062 -0.000981 0.000123 df S 12.598732 8.514429 17.910793 0.000077 0.000247 0.000050 df S 13.679807 8.384475 7.645394 0.000054 -0.000126 0.000206 df S 12.455298 28.740321 7.703238 -0.000236 -0.000350 0.000166 df Au 18.133778 15.861050 17.680979 0.000009 -0.000069 0.000117 df S 18.785092 13.479430 21.563181 -0.000009 -0.000061 -0.000037 df Au 20.551179 16.264809 8.794501 0.000049 -0.000010 -0.000022 df S 20.713033 13.789425 4.913020 0.000132 -0.000132 0.000118 df Au 13.445587 25.468274 15.828770 -0.000859 -0.000251 0.000027 df Au 10.469558 17.596122 10.559919 -0.001084 0.000325 0.000059 df S 7.610130 14.828037 8.355860 0.000102 0.000071 -0.000121 df S 13.031220 29.421711 18.054680 0.000000 -0.000080 -0.000028 df Au 10.010294 12.112593 18.113230 -0.000045 -0.000269 0.000065 df Au 10.623719 11.576695 8.120441 0.000129 0.000029 -0.000050 df Au 17.438000 29.891733 18.278681 -0.000119 0.000013 -0.000051 df Au 16.741475 29.798329 8.221747 -0.000064 -0.000043 0.000133 df Au 29.148613 14.621006 18.255871 0.000072 -0.000014 0.000101 df Au 29.395590 15.341939 8.292006 -0.000094 -0.000071 0.000115 df Au 20.660209 9.911875 7.091461 -0.000137 0.000232 -0.000144 df S 20.724538 5.799422 8.817864 0.000115 -0.000244 -0.000088 df Au 20.889230 6.301755 13.216754 -0.000097 -0.000095 0.000027 df Au 20.061427 9.837577 19.358458 -0.000028 0.000208 -0.000269 df S 21.256240 5.917579 17.610475 0.000203 0.000036 -0.000015 df Au 25.830300 24.883565 7.183402 -0.000046 -0.000026 0.000030 df S 29.378520 26.942523 8.921698 -0.000126 0.000067 -0.000018 df Au 28.776818 26.945620 13.309813 0.000015 -0.000103 -0.000323 df Au 26.100922 24.476039 19.417332 0.000120 -0.000128 -0.000023 df S 28.864203 27.518261 17.704786 0.000413 -0.000089 0.000211 df Au 10.315313 21.937909 7.037161 -0.000030 0.000082 -0.000114 df S 6.724979 23.955337 8.729842 -0.000148 -0.000008 0.000031 df Au 6.978239 23.440513 13.119980 0.000108 0.000063 0.000046 df Au 10.374025 22.327971 19.283560 0.000100 0.000281 -0.000201 df S 6.398863 23.265837 17.506106 0.000147 -0.000188 -0.000093 df Au 18.884285 18.884206 13.231873 -0.000062 0.000180 -0.000305 df C 7.295409 15.852028 5.049424 -0.000026 0.000150 -0.000020 df C 12.817437 5.793563 9.800621 0.000014 -0.000130 -0.000158 df C 4.863944 15.395176 16.301297 0.000076 0.000063 0.000222 df C 13.463584 8.029093 21.243088 0.000069 -0.000207 0.000203 df C 5.791792 26.582746 18.333118 0.000086 0.000268 -0.000010 df C 4.037534 21.929565 7.873657 0.000054 -0.000202 -0.000092 df C 15.482316 22.522465 3.508985 -0.000259 -0.000115 0.000133 df C 13.772624 18.416406 22.851323 -0.000019 -0.000330 0.000042 df C 12.166393 28.817140 21.366931 -0.000010 0.000207 0.000403 df C 22.938697 32.754581 16.697020 0.000071 0.000002 0.000051 df C 22.140854 30.538294 5.218675 0.000302 0.000142 -0.000250 df C 10.643418 30.759931 9.883510 -0.000338 0.000199 -0.000032 df C 23.754980 20.207246 3.532311 -0.000070 0.000068 -0.000139 df C 29.009923 30.295578 8.095843 -0.000099 0.000140 0.000016 df C 32.052609 26.435061 18.548629 -0.000214 -0.000166 0.000042 df C 20.989477 23.449933 22.932265 -0.000245 0.000259 0.000095 df C 30.950554 19.696144 21.342422 0.000127 0.000207 0.000232 df C 28.801447 8.422781 16.652902 0.000208 -0.000083 -0.000194 df C 27.490068 10.283688 5.287971 0.000195 -0.000005 0.000354 df C 33.288016 20.110673 9.928662 0.000338 0.000099 0.000261 df C 17.535407 14.075810 3.548698 -0.000310 0.000018 -0.000081 df C 23.874501 4.527094 8.099560 -0.000046 0.000064 0.000146 df C 18.684280 3.724729 18.409389 -0.000328 -0.000143 -0.000052 df C 21.698880 14.764838 22.941442 0.000191 0.000103 0.000085 df H 6.249168 14.371579 4.042076 -0.000072 -0.000038 0.000253 df H 9.141139 16.156288 4.167329 -0.000146 -0.000012 -0.000027 df H 6.220041 17.621885 5.024057 0.000092 0.000011 -0.000012 df H 12.180660 6.511093 11.634078 0.000127 -0.000032 -0.000126 df H 14.514128 4.628775 10.055318 0.000013 0.000013 -0.000067 df H 11.317762 4.680321 8.900533 0.000113 -0.000162 0.000102 df H 3.501845 14.044716 17.087845 0.000011 0.000057 -0.000180 df H 5.531518 14.745499 14.452926 -0.000077 0.000130 -0.000070 df H 3.984778 17.263675 16.107648 -0.000056 -0.000131 -0.000065 df H 14.936353 6.575358 21.323674 -0.000335 0.000083 0.000026 df H 11.767371 7.372574 22.237804 0.000098 0.000046 -0.000290 df H 14.165186 9.775089 22.102124 -0.000065 -0.000041 -0.000165 df H 5.604966 26.689543 20.395472 0.000063 -0.000238 -0.000129 df H 4.003516 27.141335 17.443423 -0.000037 -0.000025 0.000023 df H 7.321924 27.814355 17.678767 -0.000017 0.000113 0.000043 df H 4.297203 20.001978 8.581994 0.000051 0.000015 -0.000040 df H 3.873601 21.930606 5.806180 -0.000107 -0.000062 0.000010 df H 2.334240 22.767497 8.708943 0.000143 0.000142 0.000012 df H 14.334047 23.428968 2.040511 0.000108 0.000017 0.000057 df H 17.193703 21.704035 2.672385 -0.000012 0.000095 0.000066 df H 16.020996 23.907309 4.948383 -0.000007 -0.000181 -0.000122 df H 15.582443 17.860272 23.694732 -0.000200 -0.000005 0.000043 df H 13.249124 17.045542 21.392397 0.000123 0.000092 0.000014 df H 12.303294 18.506218 24.311278 0.000099 -0.000034 -0.000077 df H 13.346394 27.337625 22.202955 -0.000070 -0.000121 -0.000120 df H 10.182704 28.222827 21.409662 0.000139 -0.000051 -0.000154 df H 12.400128 30.596456 22.406004 0.000007 0.000019 -0.000221 df H 22.085598 32.588674 14.818489 0.000042 0.000046 0.000125 df H 24.997157 32.548670 16.556141 -0.000128 -0.000140 0.000055 df H 22.460584 34.585553 17.545451 0.000096 0.000050 -0.000083 df H 21.426589 32.198257 4.202046 0.000139 0.000082 0.000061 df H 21.461235 28.800190 4.325094 -0.000113 -0.000034 -0.000145 df H 24.211360 30.544445 5.220220 -0.000144 -0.000116 0.000088 df H 8.733491 29.959246 9.993990 -0.000064 -0.000138 0.000059 df H 10.579084 32.672789 9.087059 0.000165 -0.000005 0.000079 df H 11.497894 30.793162 11.767421 -0.000041 -0.000172 -0.000075 df H 25.113387 20.799770 2.082585 0.000060 0.000167 0.000095 df H 22.198798 19.148799 2.663253 0.000206 -0.000116 0.000011 df H 24.686297 19.015615 4.944364 -0.000244 0.000056 -0.000106 df H 29.153283 30.455826 6.033410 -0.000059 -0.000067 0.000112 df H 30.563199 31.340415 8.988195 0.000069 0.000046 0.000045 df H 27.193882 31.039342 8.755600 0.000099 0.000053 -0.000073 df H 33.411237 27.748165 17.694035 -0.000077 0.000133 -0.000110 df H 32.393515 24.515032 17.853409 -0.000205 -0.000121 -0.000051 df H 32.219440 26.507304 20.614961 -0.000004 -0.000023 0.000159 df H 19.617184 22.149621 23.782810 0.000081 0.000004 0.000183 df H 20.052258 24.583592 21.476578 0.000090 -0.000089 -0.000095 df H 21.805802 24.682653 24.385618 -0.000012 0.000082 0.000046 df H 31.453209 21.704894 21.389549 -0.000056 -0.000084 -0.000086 df H 32.380045 18.582100 22.351479 0.000060 -0.000012 -0.000008 df H 29.091024 19.426794 22.208214 -0.000055 0.000015 -0.000055 df H 29.105748 9.242624 14.777642 -0.000088 -0.000232 0.000208 df H 27.564529 6.764500 16.506656 0.000079 0.000139 0.000103 df H 30.611173 7.884691 17.509168 -0.000265 0.000009 -0.000025 df H 26.606845 8.411461 5.250675 0.000061 0.000036 0.000119 df H 29.307263 10.233102 4.289359 0.000019 0.000273 -0.000055 df H 26.228849 11.664076 4.401974 -0.000078 0.000101 0.000017 df H 33.505120 22.162420 10.128179 0.000197 -0.000327 0.000091 df H 34.985920 19.295583 9.063485 -0.000366 0.000279 0.000052 df H 32.943967 19.255106 11.780726 -0.000131 0.000070 -0.000358 df H 17.359411 12.675869 2.030365 -0.000089 0.000187 0.000136 df H 17.348125 15.991055 2.780418 -0.000103 -0.000220 0.000073 df H 16.067402 13.770503 4.974222 0.000069 0.000060 -0.000211 df H 24.049153 4.397078 6.037625 -0.000025 0.000065 0.000126 df H 23.996347 2.629933 8.928948 0.000177 -0.000071 -0.000094 df H 25.363459 5.734645 8.881472 -0.000038 -0.000088 0.000044 df H 18.600782 3.568950 20.475231 0.000016 -0.000018 -0.000085 df H 19.153479 1.877747 17.590234 -0.000008 -0.000074 0.000143 df H 16.874993 4.391372 17.655812 0.000203 0.000156 0.000048 df H 23.175398 15.001360 21.511572 -0.000034 0.000100 0.000075 df H 22.335761 13.461856 24.422087 0.000070 0.000131 0.000136 df H 21.242395 16.610814 23.767498 0.000086 -0.000086 0.000091 df binding energy -20.8435403Ha -567.18183eV -13079.780kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5044839Ha Electrostatic = 3.4190674Ha Exchange-correlation = 7.3370662Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011124Ha ===================== Total DFT-D energy = -18979.0259504Ha Total Energy Binding E Time Iter Ef -18979.025950Ha -20.8435403Ha 368.9m 14 Df binding energy extrapolated to T=0K -20.8435403 Ha -567.18183 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 395 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.779827 11.108039 9.350209 2 S 7.488870 11.429990 11.388704 3 Au 8.371551 9.946994 4.640113 4 S 7.213655 10.544151 2.577371 5 Au 9.538137 12.838655 7.022401 6 Au 11.572210 14.081212 8.505711 7 Au 7.238570 13.392913 5.528752 8 Au 7.756404 8.177014 6.978827 9 Au 5.662778 9.327202 8.438991 10 Au 8.476308 5.906643 5.511754 11 Au 12.348907 11.923659 7.028062 12 Au 14.443159 10.745403 8.408404 13 Au 11.620582 14.223146 5.663256 14 Au 14.312855 10.720457 5.560095 15 Au 7.150716 11.083867 6.983743 16 S 3.960387 8.324787 9.824473 17 S 16.203193 10.359657 4.104954 18 Au 12.687460 8.977188 7.030870 19 Au 11.538522 10.464265 9.370483 20 S 12.466792 11.398500 11.422515 21 Au 10.773648 11.445841 4.664546 22 S 11.868415 12.209339 2.630508 23 Au 12.725260 6.591772 8.500176 24 S 11.145298 16.286379 4.506837 25 S 11.548640 16.005707 9.966644 26 Au 10.477277 7.002916 7.008907 27 S 14.404184 5.641982 9.946004 28 Au 12.831739 6.484171 5.655275 29 S 14.888479 5.875747 4.552513 30 S 16.388467 9.875239 9.536483 31 Au 8.393020 5.764023 8.357999 32 S 6.666962 4.505642 9.477983 33 S 7.239042 4.436873 4.045768 34 S 6.591060 15.208723 4.076378 35 Au 9.595982 8.393306 9.356371 36 S 9.940643 7.133007 11.410744 37 Au 10.875215 8.606966 4.653849 38 S 10.960865 7.297049 2.599858 39 Au 7.115098 13.477230 8.376224 40 Au 5.540251 9.311467 5.588068 41 S 4.027107 7.846659 4.421731 42 S 6.895825 15.569299 9.554125 43 Au 5.297220 6.409708 9.585109 44 Au 5.621830 6.126123 4.297152 45 Au 9.227792 15.818024 9.672662 46 Au 8.859207 15.768597 4.350761 47 Au 15.424782 7.737103 9.660591 48 Au 15.555476 8.118604 4.387941 49 Au 10.932912 5.245138 3.752639 50 S 10.966953 3.068922 4.666213 51 Au 11.054104 3.334745 6.994005 52 Au 10.616050 5.205822 10.244055 53 S 11.248318 3.131448 9.319062 54 Au 13.668806 13.167815 3.801292 55 S 15.546443 14.257369 4.721160 56 Au 15.228036 14.259008 7.043250 57 Au 13.812013 12.952162 10.275210 58 S 15.274278 14.562037 9.368969 59 Au 5.458629 11.609042 3.723905 60 S 3.558706 12.676618 4.619633 61 Au 3.692725 12.404185 6.942795 62 Au 5.489697 11.815453 10.204421 63 S 3.386133 12.311751 9.263833 64 Au 9.993133 9.993092 7.002006 65 C 3.860564 8.388532 2.672040 66 C 6.782695 3.065822 5.186266 67 C 2.573888 8.146776 8.626275 68 C 7.124622 4.248813 11.241358 69 C 3.064885 14.066984 9.701468 70 C 2.136571 11.604626 4.166560 71 C 8.192889 11.918375 1.856875 72 C 7.288159 9.745542 12.092399 73 C 6.438178 15.249374 11.306893 74 C 12.138636 17.332978 8.835682 75 C 11.716435 16.160169 2.761604 76 C 5.632254 16.277455 5.230128 77 C 12.570594 10.693214 1.869218 78 C 15.351390 16.031730 4.284135 79 C 16.961510 13.988832 9.815512 80 C 11.107153 12.409170 12.135232 81 C 16.378328 10.422750 11.293923 82 C 15.241070 4.457144 8.812336 83 C 14.547117 5.441893 2.798274 84 C 17.615260 10.642110 5.254022 85 C 9.279338 7.448598 1.877890 86 C 12.633842 2.395635 4.286103 87 C 9.887295 1.971042 9.741829 88 C 11.482553 7.813216 12.140088 89 H 3.306917 7.605112 2.138974 90 H 4.837282 8.549539 2.205255 91 H 3.291504 9.325100 2.658617 92 H 6.445728 3.445522 6.156489 93 H 7.680546 2.449442 5.321045 94 H 5.989101 2.476719 4.709959 95 H 1.853096 7.432144 9.042498 96 H 2.927153 7.802982 7.648159 97 H 2.108654 9.135543 8.523800 98 H 7.903977 3.479530 11.284002 99 H 6.227024 3.901398 11.767739 100 H 7.495894 5.172754 11.695940 101 H 2.966021 14.123498 10.792819 102 H 2.118569 14.362576 9.230662 103 H 3.874595 14.718723 9.355201 104 H 2.273982 10.584591 4.541395 105 H 2.049821 11.605177 3.072498 106 H 1.235226 12.048041 4.608574 107 H 7.585251 12.398076 1.079792 108 H 9.098516 11.485281 1.414165 109 H 8.477946 12.651203 2.618571 110 H 8.245874 9.451249 12.538712 111 H 7.011135 9.020112 11.320369 112 H 6.510623 9.793069 12.864974 113 H 7.062608 14.466448 11.749298 114 H 5.388455 14.934877 11.329505 115 H 6.561865 16.190947 11.856747 116 H 11.687195 17.245184 7.841607 117 H 13.227926 17.224014 8.761132 118 H 11.885629 18.301886 9.284653 119 H 11.338462 17.038584 2.223627 120 H 11.356796 15.240404 2.288741 121 H 12.812100 16.163424 2.762421 122 H 4.621565 15.853750 5.288592 123 H 5.598210 17.289695 4.808665 124 H 6.084424 16.295039 6.227051 125 H 13.289432 11.006764 1.102056 126 H 11.747098 10.133108 1.409333 127 H 13.063426 10.062630 2.616445 128 H 15.427253 16.116529 3.192743 129 H 16.173348 16.584633 4.756348 130 H 14.390383 16.425312 4.633264 131 H 17.680465 14.683697 9.363280 132 H 17.141910 12.972796 9.447617 133 H 17.049793 14.027061 10.908968 134 H 10.380967 11.721075 12.585321 135 H 10.611198 13.009077 11.364916 136 H 11.539133 13.061497 12.904313 137 H 16.644321 11.485735 11.318862 138 H 17.134782 9.833224 11.827894 139 H 15.394307 10.280217 11.752081 140 H 15.402098 4.890986 7.819992 141 H 14.586520 3.579619 8.734946 142 H 16.198735 4.172399 9.265453 143 H 14.079736 4.451153 2.778538 144 H 15.508736 5.415125 2.269831 145 H 13.879709 6.172363 2.329424 146 H 17.730146 11.727848 5.359601 147 H 18.513751 10.210783 4.796189 148 H 17.433197 10.189364 6.234092 149 H 9.186205 6.707781 1.074423 150 H 9.180232 8.462102 1.471334 151 H 8.502503 7.287037 2.632245 152 H 12.726263 2.326833 3.194973 153 H 12.698320 1.391701 4.724996 154 H 13.421765 3.034643 4.699873 155 H 9.843110 1.888607 10.835025 156 H 10.135585 0.993661 9.308351 157 H 8.929862 2.323814 9.343053 158 H 12.263893 7.938378 11.383434 159 H 11.819576 7.123708 12.923612 160 H 11.240991 8.790064 12.577218 ---------------------------------------------------------------------- Energy is -20.843540336 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.714 4.544 Dihedral: 7 39 9 40 -5.121 -5.496 Dihedral: 40 9 31 10 5.219 5.258 Dihedral: 10 31 23 28 -5.030 -5.341 Dihedral: 28 23 12 14 5.036 4.829 Dihedral: 14 12 6 13 -4.915 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 395 -18979.0259504 -0.0000129 0.000456 0.010378 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624829Ha -20.4424186Ha 1.48E-02 369.0m 1 Ef -18978.617858Ha -20.4354482Ha 1.15E-02 369.0m 2 Ef -18978.625688Ha -20.4432781Ha 2.53E-03 369.1m 3 Ef -18978.624973Ha -20.4425627Ha 1.23E-03 369.1m 4 Ef -18978.624866Ha -20.4424563Ha 8.46E-04 369.2m 5 Ef -18978.624828Ha -20.4424177Ha 5.85E-04 369.2m 6 Ef -18978.624825Ha -20.4424150Ha 9.16E-05 369.3m 7 Ef -18978.624846Ha -20.4424363Ha 3.88E-05 369.3m 8 Ef -18978.624851Ha -20.4424406Ha 1.82E-05 369.4m 9 Ef -18978.624852Ha -20.4424420Ha 1.06E-05 369.4m 10 Ef -18978.624854Ha -20.4424437Ha 3.97E-06 369.5m 11 Ef -18978.624855Ha -20.4424446Ha 1.70E-06 369.5m 12 Ef -18978.624855Ha -20.4424449Ha 8.48E-07 369.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16999Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11779Ha -3.205eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.590150 20.992194 17.670076 -0.000142 -0.000092 0.000061 df S 14.151394 21.600143 21.520705 0.000112 0.000360 -0.000369 df Au 15.819504 18.797343 8.767943 0.000078 -0.000050 -0.000000 df S 13.631381 19.927004 4.871733 -0.000077 0.000269 -0.000034 df Au 18.024615 24.263795 13.269347 0.000162 0.000069 0.000117 df Au 21.869427 26.610551 16.072007 -0.000406 -0.000387 -0.000032 df Au 13.677592 25.308525 10.446349 0.001010 0.000199 -0.000206 df Au 14.658065 15.450377 13.188613 -0.000130 0.000019 -0.000228 df Au 10.701706 17.626309 15.948175 0.001029 -0.000277 0.000136 df Au 16.017470 11.160478 10.416062 -0.000533 0.000972 0.000073 df Au 23.336572 22.532007 13.280653 0.000001 -0.000040 -0.000023 df Au 27.293441 20.306205 15.889837 0.000231 0.000777 0.000051 df Au 21.961696 26.877492 10.701247 0.000480 0.000206 0.000183 df Au 27.046163 20.257789 10.506142 -0.000169 -0.000689 -0.000039 df Au 13.513259 20.945312 13.197500 -0.000069 -0.000079 0.000135 df S 7.483497 15.730566 18.565033 0.000094 0.000126 0.000084 df S 30.620923 19.571495 7.761325 -0.000158 -0.000008 -0.000163 df Au 23.973453 16.966536 13.287501 -0.000044 -0.000035 0.000093 df Au 21.803456 19.774878 17.707433 -0.000110 -0.000023 -0.000019 df S 23.560299 21.539880 21.585479 0.000155 -0.000147 -0.000016 df Au 20.357303 21.629150 8.814539 -0.000189 -0.000045 -0.000128 df S 22.426964 23.073255 4.970645 -0.000133 0.000055 -0.000066 df Au 24.048128 12.456512 16.063719 0.000488 0.000528 0.000064 df S 21.064463 30.775814 8.516697 0.000026 -0.000031 -0.000030 df S 21.822557 30.249490 18.831005 0.000026 0.000129 0.000137 df Au 19.798007 13.233127 13.246044 0.000219 -0.000047 -0.000056 df S 27.223082 10.662278 18.791983 -0.000182 0.000223 0.000100 df Au 24.247973 12.254816 10.687222 -0.000494 -0.000487 0.000287 df S 28.134329 11.099103 8.604161 0.000297 0.000057 -0.000276 df S 30.968632 18.663895 18.020459 0.000117 -0.000043 -0.000231 df Au 15.860758 10.889988 15.794962 0.000048 -0.001014 0.000134 df S 12.598962 8.513339 17.911591 0.000110 0.000296 0.000136 df S 13.677126 8.383546 7.646679 0.000029 -0.000295 0.000262 df S 12.456820 28.743345 7.705371 -0.000297 -0.000330 0.000187 df Au 18.133680 15.862023 17.680243 0.000034 -0.000034 0.000053 df S 18.786513 13.478749 21.561404 0.000204 -0.000124 -0.000085 df Au 20.550722 16.263933 8.794686 0.000066 -0.000078 -0.000115 df S 20.713502 13.790619 4.913109 0.000122 -0.000132 0.000217 df Au 13.443034 25.468293 15.827601 -0.000896 -0.000127 0.000062 df Au 10.470673 17.595073 10.560997 -0.001099 0.000266 0.000066 df S 7.610459 14.830119 8.356271 0.000246 0.000056 0.000124 df S 13.029491 29.419296 18.054517 0.000065 -0.000205 0.000008 df Au 10.011671 12.112611 18.112178 -0.000039 -0.000272 -0.000001 df Au 10.621805 11.577421 8.120751 0.000035 0.000080 -0.000040 df Au 17.436046 29.890674 18.275989 -0.000245 -0.000017 -0.000088 df Au 16.743073 29.800781 8.224014 -0.000114 0.000009 0.000183 df Au 29.149995 14.623120 18.254382 0.000120 0.000099 0.000112 df Au 29.394504 15.336110 8.296126 -0.000189 -0.000294 0.000164 df Au 20.660778 9.913632 7.091425 -0.000097 0.000293 -0.000145 df S 20.723202 5.800981 8.817552 0.000179 -0.000237 -0.000090 df Au 20.890008 6.302059 13.216753 -0.000112 -0.000113 0.000066 df Au 20.063026 9.837441 19.357873 -0.000077 0.000233 -0.000261 df S 21.259989 5.918451 17.610199 0.000293 0.000137 -0.000050 df Au 25.830513 24.882816 7.183533 0.000003 0.000042 0.000081 df S 29.379784 26.938841 8.921729 -0.000141 0.000020 -0.000034 df Au 28.776524 26.945306 13.310006 0.000007 -0.000099 -0.000226 df Au 26.099386 24.477846 19.416807 0.000078 -0.000104 -0.000036 df S 28.861915 27.520653 17.703900 0.000448 -0.000154 0.000158 df Au 10.316187 21.939026 7.038430 0.000058 0.000021 -0.000162 df S 6.725635 23.956926 8.730937 -0.000181 -0.000050 -0.000026 df Au 6.976663 23.439478 13.121122 0.000093 0.000046 0.000084 df Au 10.372774 22.325800 19.284371 0.000192 0.000207 -0.000118 df S 6.396470 23.262724 17.506728 0.000105 -0.000209 -0.000175 df Au 18.882821 18.885158 13.232250 -0.000034 0.000154 -0.000249 df C 7.296370 15.854150 5.048238 -0.000050 0.000075 -0.000255 df C 12.813832 5.796296 9.804001 0.000079 0.000020 -0.000395 df C 4.865115 15.390782 16.299566 0.000127 0.000055 0.000308 df C 13.462179 8.027619 21.243689 -0.000033 -0.000206 0.000010 df C 5.787822 26.579011 18.335571 0.000086 0.000218 0.000001 df C 4.037889 21.933050 7.872280 0.000043 -0.000201 -0.000076 df C 15.482637 22.522574 3.508078 -0.000252 -0.000135 0.000104 df C 13.772857 18.417470 22.852330 -0.000018 -0.000254 0.000016 df C 12.164682 28.816627 21.366738 -0.000127 0.000233 0.000315 df C 22.936585 32.756575 16.690348 0.000142 0.000257 -0.000136 df C 22.141847 30.537364 5.218201 0.000254 0.000062 -0.000322 df C 10.647819 30.762112 9.887396 -0.000218 -0.000023 -0.000270 df C 23.753269 20.207169 3.533625 -0.000139 0.000004 -0.000079 df C 29.014004 30.291615 8.093172 -0.000151 0.000085 -0.000003 df C 32.050581 26.441174 18.550696 -0.000238 -0.000175 0.000028 df C 20.989418 23.446852 22.933607 -0.000265 0.000273 0.000151 df C 30.950623 19.696894 21.341230 0.000122 0.000053 0.000029 df C 28.804021 8.425324 16.645734 0.000124 -0.000173 -0.000218 df C 27.492359 10.278749 5.287782 0.000195 0.000013 0.000206 df C 33.287654 20.106468 9.935118 0.000375 0.000157 0.000214 df C 17.536506 14.078486 3.548300 -0.000197 -0.000021 -0.000105 df C 23.871316 4.525684 8.097503 -0.000054 0.000091 0.000147 df C 18.689228 3.723883 18.410041 -0.000216 -0.000074 -0.000012 df C 21.697973 14.766369 22.940486 -0.000039 0.000013 0.000005 df H 6.252767 14.372783 4.039718 -0.000046 -0.000015 0.000232 df H 9.142904 16.160028 4.168442 -0.000145 -0.000021 -0.000000 df H 6.219396 17.623363 5.022777 0.000037 0.000111 -0.000004 df H 12.176342 6.515712 11.636757 0.000105 -0.000028 -0.000051 df H 14.509693 4.630929 10.061969 0.000012 0.000002 -0.000031 df H 11.314097 4.681938 8.905479 0.000122 -0.000151 0.000140 df H 3.502393 14.041246 17.087036 -0.000019 0.000007 -0.000176 df H 5.533056 14.738361 14.451972 -0.000087 0.000092 -0.000163 df H 3.986345 17.259210 16.102568 -0.000038 -0.000090 -0.000064 df H 14.937591 6.576102 21.326134 -0.000233 0.000010 0.000090 df H 11.766206 7.368431 22.237605 0.000032 0.000009 -0.000235 df H 14.160910 9.774621 22.103568 -0.000033 0.000021 -0.000148 df H 5.602187 26.685396 20.398069 0.000075 -0.000204 -0.000128 df H 3.998817 27.137452 17.447085 -0.000049 0.000010 0.000018 df H 7.316565 27.812384 17.681202 -0.000033 0.000145 0.000056 df H 4.297078 20.005148 8.579476 0.000064 0.000076 -0.000042 df H 3.876209 21.935767 5.804685 -0.000057 -0.000048 0.000018 df H 2.334012 22.770360 8.707170 0.000112 0.000126 0.000035 df H 14.333784 23.430311 2.040777 0.000114 0.000062 0.000066 df H 17.192870 21.702883 2.670002 0.000036 0.000076 0.000037 df H 16.023145 23.907288 4.946965 -0.000030 -0.000163 -0.000125 df H 15.582741 17.860450 23.695298 -0.000198 -0.000068 0.000070 df H 13.248579 17.045797 21.394268 0.000135 0.000054 -0.000011 df H 12.304339 18.507829 24.313340 0.000071 -0.000048 -0.000015 df H 13.346861 27.339910 22.204354 -0.000062 -0.000033 -0.000112 df H 10.181733 28.220246 21.410907 0.000158 -0.000062 -0.000125 df H 12.397870 30.596500 22.404837 0.000059 -0.000045 -0.000198 df H 22.085318 32.587005 14.811776 0.000087 0.000090 0.000251 df H 24.995097 32.551846 16.552332 -0.000200 -0.000172 0.000092 df H 22.454878 34.587178 17.535999 0.000099 -0.000142 -0.000162 df H 21.426114 32.196795 4.202478 0.000233 -0.000003 0.000138 df H 21.461554 28.799096 4.326047 -0.000166 0.000030 -0.000069 df H 24.212477 30.546645 5.217364 -0.000098 -0.000008 0.000053 df H 8.737086 29.962733 10.000437 -0.000178 -0.000171 0.000085 df H 10.583529 32.675580 9.091449 0.000192 0.000101 0.000065 df H 11.503543 30.796602 11.771424 0.000012 -0.000095 0.000123 df H 25.111726 20.799458 2.083892 0.000006 0.000185 0.000082 df H 22.197760 19.149159 2.663472 0.000304 -0.000071 0.000008 df H 24.683905 19.015321 4.945988 -0.000245 0.000031 -0.000097 df H 29.158704 30.450737 6.030546 -0.000074 -0.000052 0.000039 df H 30.567306 31.336009 8.986569 0.000116 0.000080 0.000113 df H 27.198116 31.037225 8.751288 0.000101 0.000066 -0.000076 df H 33.408896 27.755307 17.696890 -0.000035 0.000138 -0.000138 df H 32.393885 24.521571 17.855605 -0.000214 -0.000092 -0.000092 df H 32.215017 26.514158 20.617357 -0.000026 0.000005 0.000227 df H 19.618489 22.144645 23.782785 0.000145 0.000052 0.000144 df H 20.051084 24.581446 21.479413 0.000074 -0.000080 -0.000057 df H 21.804491 24.678645 24.387977 -0.000064 0.000015 -0.000041 df H 31.452385 21.706030 21.390032 -0.000051 -0.000046 -0.000024 df H 32.381674 18.583725 22.349035 0.000070 0.000018 -0.000007 df H 29.092102 19.427099 22.209415 -0.000082 0.000059 0.000014 df H 29.108831 9.248841 14.771894 -0.000052 -0.000182 0.000137 df H 27.566529 6.767386 16.496278 -0.000004 0.000057 0.000067 df H 30.614415 7.886693 17.501282 -0.000107 0.000029 0.000024 df H 26.605780 8.407790 5.249091 0.000016 -0.000071 0.000092 df H 29.311034 10.225388 4.292200 -0.000004 0.000286 -0.000047 df H 26.235533 11.661847 4.400229 -0.000003 0.000083 0.000062 df H 33.502248 22.158541 10.135125 0.000160 -0.000276 0.000083 df H 34.986827 19.292578 9.070903 -0.000323 0.000227 0.000053 df H 32.943515 19.249933 11.787064 -0.000111 0.000018 -0.000259 df H 17.357995 12.679819 2.029465 -0.000188 0.000276 0.000214 df H 17.349484 15.993946 2.780864 -0.000138 -0.000276 0.000089 df H 16.067624 13.773489 4.972753 0.000084 0.000068 -0.000310 df H 24.045170 4.394354 6.035368 0.000019 0.000096 0.000052 df H 23.992236 2.629270 8.929258 0.000158 -0.000131 -0.000023 df H 25.360941 5.733437 8.877390 -0.000112 -0.000083 0.000011 df H 18.605633 3.566460 20.476023 -0.000073 -0.000024 -0.000003 df H 19.158163 1.877423 17.588603 0.000003 -0.000182 0.000055 df H 16.878688 4.390163 17.658346 0.000102 0.000155 0.000055 df H 23.174859 15.002264 21.510382 0.000007 0.000108 -0.000043 df H 22.335378 13.464744 24.422862 0.000136 0.000016 0.000269 df H 21.240950 16.613709 23.764686 0.000069 0.000109 0.000157 df binding energy -20.8435561Ha -567.18226eV -13079.790kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5064328Ha Electrostatic = 3.4211883Ha Exchange-correlation = 7.3368772Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011112Ha ===================== Total DFT-D energy = -18979.0259662Ha Total Energy Binding E Time Iter Ef -18979.025966Ha -20.8435561Ha 369.8m 14 Df binding energy extrapolated to T=0K -20.8435561 Ha -567.18226 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 396 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.779129 11.108591 9.350602 2 S 7.488595 11.430303 11.388267 3 Au 8.371321 9.947125 4.639796 4 S 7.213416 10.544916 2.578010 5 Au 9.538215 12.839847 7.021836 6 Au 11.572802 14.081697 8.504940 7 Au 7.237870 13.392695 5.527970 8 Au 7.756714 8.175988 6.979114 9 Au 5.663099 9.327441 8.439411 10 Au 8.476080 5.905871 5.511943 11 Au 12.349182 11.923425 7.027819 12 Au 14.443067 10.745581 8.408540 13 Au 11.621629 14.222956 5.662856 14 Au 14.312213 10.719960 5.559611 15 Au 7.150909 11.083782 6.983816 16 S 3.960096 8.324257 9.824193 17 S 16.203895 10.356789 4.107116 18 Au 12.686205 8.978304 7.031443 19 Au 11.537892 10.464415 9.370370 20 S 12.467574 11.398414 11.422544 21 Au 10.772621 11.445653 4.664453 22 S 11.867838 12.209841 2.630352 23 Au 12.725721 6.591702 8.500554 24 S 11.146834 16.285860 4.506842 25 S 11.548000 16.007341 9.964939 26 Au 10.476654 7.002670 7.009505 27 S 14.405835 5.642235 9.944289 28 Au 12.831475 6.484969 5.655434 29 S 14.888046 5.873392 4.553126 30 S 16.387894 9.876508 9.536016 31 Au 8.393152 5.762734 8.358334 32 S 6.667084 4.505065 9.478406 33 S 7.237623 4.436381 4.046448 34 S 6.591865 15.210323 4.077507 35 Au 9.595930 8.393821 9.355981 36 S 9.941395 7.132647 11.409804 37 Au 10.874974 8.606503 4.653948 38 S 10.961113 7.297681 2.599905 39 Au 7.113747 13.477240 8.375606 40 Au 5.540841 9.310912 5.588639 41 S 4.027281 7.847761 4.421948 42 S 6.894910 15.568021 9.554039 43 Au 5.297948 6.409718 9.584552 44 Au 5.620817 6.126507 4.297316 45 Au 9.226758 15.817463 9.671237 46 Au 8.860053 15.769894 4.351961 47 Au 15.425513 7.738222 9.659803 48 Au 15.554902 8.115520 4.390121 49 Au 10.933213 5.246068 3.752621 50 S 10.966246 3.069747 4.666048 51 Au 11.054516 3.334906 6.994005 52 Au 10.616896 5.205750 10.243745 53 S 11.250302 3.131909 9.318916 54 Au 13.668919 13.167419 3.801362 55 S 15.547112 14.255421 4.721176 56 Au 15.227881 14.258842 7.043352 57 Au 13.811200 12.953118 10.274932 58 S 15.273068 14.563303 9.368500 59 Au 5.459091 11.609632 3.724577 60 S 3.559053 12.677459 4.620213 61 Au 3.691891 12.403637 6.943399 62 Au 5.489036 11.814305 10.204849 63 S 3.384866 12.310103 9.264162 64 Au 9.992359 9.993595 7.002205 65 C 3.861073 8.389655 2.671412 66 C 6.780788 3.067268 5.188054 67 C 2.574508 8.144451 8.625359 68 C 7.123878 4.248033 11.241676 69 C 3.062784 14.065007 9.702766 70 C 2.136759 11.606470 4.165831 71 C 8.193059 11.918433 1.856395 72 C 7.288282 9.746105 12.092932 73 C 6.437272 15.249102 11.306791 74 C 12.137518 17.334033 8.832152 75 C 11.716961 16.159677 2.761353 76 C 5.634583 16.278608 5.232185 77 C 12.569689 10.693174 1.869914 78 C 15.353550 16.029632 4.282722 79 C 16.960437 13.992067 9.816605 80 C 11.107122 12.407540 12.135942 81 C 16.378364 10.423148 11.293292 82 C 15.242432 4.458489 8.808543 83 C 14.548330 5.439280 2.798174 84 C 17.615068 10.639885 5.257438 85 C 9.279919 7.450014 1.877680 86 C 12.632156 2.394889 4.285014 87 C 9.889914 1.970594 9.742174 88 C 11.482073 7.814026 12.139582 89 H 3.308822 7.605749 2.137727 90 H 4.838216 8.551518 2.205845 91 H 3.291163 9.325882 2.657939 92 H 6.443443 3.447966 6.157907 93 H 7.678199 2.450582 5.324565 94 H 5.987162 2.477575 4.712576 95 H 1.853386 7.430307 9.042070 96 H 2.927967 7.799205 7.647654 97 H 2.109483 9.133181 8.521112 98 H 7.904633 3.479923 11.285304 99 H 6.226408 3.899206 11.767634 100 H 7.493631 5.172507 11.696704 101 H 2.964550 14.121303 10.794193 102 H 2.116083 14.360521 9.232600 103 H 3.871759 14.717680 9.356489 104 H 2.273916 10.586268 4.540063 105 H 2.051201 11.607908 3.071707 106 H 1.235106 12.049556 4.607636 107 H 7.585112 12.398787 1.079932 108 H 9.098075 11.484671 1.412904 109 H 8.479083 12.651192 2.617821 110 H 8.246032 9.451343 12.539012 111 H 7.010846 9.020247 11.321359 112 H 6.511176 9.793921 12.866065 113 H 7.062854 14.467658 11.750038 114 H 5.387941 14.933511 11.330164 115 H 6.560670 16.190971 11.856129 116 H 11.687047 17.244300 7.838054 117 H 13.226836 17.225695 8.759117 118 H 11.882610 18.302747 9.279651 119 H 11.338211 17.037810 2.223856 120 H 11.356965 15.239826 2.289245 121 H 12.812691 16.164588 2.760910 122 H 4.623467 15.855595 5.292003 123 H 5.600563 17.291172 4.810988 124 H 6.087413 16.296860 6.229170 125 H 13.288553 11.006599 1.102748 126 H 11.746549 10.133298 1.409449 127 H 13.062160 10.062475 2.617304 128 H 15.430122 16.113836 3.191227 129 H 16.175521 16.582302 4.755487 130 H 14.392623 16.424192 4.630982 131 H 17.679226 14.687476 9.364791 132 H 17.142106 12.976257 9.448779 133 H 17.047453 14.030688 10.910236 134 H 10.381657 11.718442 12.585308 135 H 10.610576 13.007941 11.366416 136 H 11.538440 13.059376 12.905562 137 H 16.643885 11.486336 11.319117 138 H 17.135644 9.834084 11.826600 139 H 15.394877 10.280378 11.752716 140 H 15.403730 4.894276 7.816949 141 H 14.587579 3.581146 8.729454 142 H 16.200451 4.173458 9.261280 143 H 14.079172 4.449211 2.777700 144 H 15.510731 5.411042 2.271335 145 H 13.883246 6.171183 2.328501 146 H 17.728626 11.725795 5.363277 147 H 18.514231 10.209192 4.800115 148 H 17.432957 10.186626 6.237446 149 H 9.185455 6.709871 1.073946 150 H 9.180952 8.463632 1.471570 151 H 8.502621 7.288617 2.631467 152 H 12.724156 2.325392 3.193779 153 H 12.696144 1.391350 4.725160 154 H 13.420432 3.034004 4.697713 155 H 9.845677 1.887289 10.835445 156 H 10.138063 0.993489 9.307488 157 H 8.931817 2.323174 9.344394 158 H 12.263607 7.938856 11.382804 159 H 11.819373 7.125236 12.924022 160 H 11.240227 8.791596 12.575730 ---------------------------------------------------------------------- Energy is -20.843556139 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.706 4.544 Dihedral: 7 39 9 40 -5.124 -5.496 Dihedral: 40 9 31 10 5.225 5.258 Dihedral: 10 31 23 28 -5.021 -5.341 Dihedral: 28 23 12 14 5.020 4.829 Dihedral: 14 12 6 13 -4.930 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 396 -18979.0259662 -0.0000158 0.000448 0.010198 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624831Ha -20.4424213Ha 1.48E-02 369.9m 1 Ef -18978.617862Ha -20.4354523Ha 1.15E-02 370.0m 2 Ef -18978.625694Ha -20.4432840Ha 2.53E-03 370.0m 3 Ef -18978.624978Ha -20.4425681Ha 1.23E-03 370.1m 4 Ef -18978.624872Ha -20.4424618Ha 8.46E-04 370.1m 5 Ef -18978.624833Ha -20.4424233Ha 5.85E-04 370.2m 6 Ef -18978.624831Ha -20.4424207Ha 9.16E-05 370.2m 7 Ef -18978.624852Ha -20.4424420Ha 3.88E-05 370.3m 8 Ef -18978.624856Ha -20.4424463Ha 1.83E-05 370.3m 9 Ef -18978.624858Ha -20.4424477Ha 1.06E-05 370.4m 10 Ef -18978.624859Ha -20.4424492Ha 4.54E-06 370.4m 11 Ef -18978.624860Ha -20.4424500Ha 2.11E-06 370.5m 12 Ef -18978.624861Ha -20.4424505Ha 9.04E-07 370.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16997Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11779Ha -3.205eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.589374 20.993264 17.670642 -0.000200 -0.000085 0.000137 df S 14.150828 21.599969 21.520027 0.000136 0.000250 -0.000404 df Au 15.819147 18.796777 8.767357 0.000025 -0.000017 -0.000112 df S 13.631705 19.927890 4.872866 -0.000111 0.000222 0.000116 df Au 18.024638 24.266386 13.267986 0.000183 0.000134 0.000071 df Au 21.870469 26.611849 16.070449 -0.000383 -0.000337 -0.000042 df Au 13.676342 25.308296 10.445318 0.000978 0.000220 -0.000220 df Au 14.658828 15.449200 13.190194 -0.000063 -0.000041 -0.000182 df Au 10.702180 17.627148 15.948655 0.001073 -0.000230 0.000114 df Au 16.017352 11.159482 10.416929 -0.000506 0.000979 0.000145 df Au 23.337143 22.531921 13.280370 0.000094 -0.000103 -0.000007 df Au 27.292823 20.306634 15.890543 0.000295 0.000720 0.000082 df Au 21.964354 26.877272 10.700354 0.000503 0.000259 0.000128 df Au 27.045265 20.256632 10.506238 -0.000203 -0.000686 -0.000036 df Au 13.513622 20.945436 13.197244 -0.000094 -0.000082 0.000154 df S 7.482992 15.729800 18.564736 -0.000003 0.000152 0.000115 df S 30.621542 19.566025 7.765523 -0.000055 0.000080 -0.000097 df Au 23.971150 16.968567 13.288735 -0.000065 0.000154 0.000123 df Au 21.803132 19.774887 17.707075 -0.000143 -0.000091 -0.000113 df S 23.562071 21.539462 21.585976 0.000166 -0.000110 0.000124 df Au 20.355265 21.629106 8.814522 -0.000264 -0.000083 -0.000110 df S 22.426091 23.074252 4.970286 -0.000136 0.000115 -0.000164 df Au 24.048950 12.456278 16.063801 0.000560 0.000451 0.000171 df S 21.067610 30.775180 8.517151 0.000027 -0.000132 -0.000068 df S 21.821414 30.251431 18.828095 0.000070 0.000097 0.000213 df Au 19.796714 13.232818 13.247099 0.000019 -0.000042 -0.000012 df S 27.225737 10.662358 18.789011 -0.000178 0.000219 0.000079 df Au 24.248080 12.255796 10.686852 -0.000426 -0.000529 0.000224 df S 28.133207 11.094193 8.604913 0.000312 0.000223 -0.000122 df S 30.966781 18.666012 18.020418 -0.000015 -0.000009 -0.000146 df Au 15.861047 10.888203 15.795545 0.000074 -0.000997 0.000098 df S 12.599034 8.512150 17.912465 0.000150 0.000268 0.000193 df S 13.674620 8.383849 7.647520 0.000008 -0.000397 0.000222 df S 12.459414 28.745966 7.706568 -0.000332 -0.000281 0.000177 df Au 18.133458 15.863144 17.678863 0.000048 0.000007 -0.000066 df S 18.787205 13.478506 21.559499 0.000375 -0.000143 -0.000089 df Au 20.551386 16.263129 8.795029 0.000101 -0.000142 -0.000183 df S 20.713994 13.792238 4.912439 0.000028 -0.000076 0.000209 df Au 13.440411 25.468288 15.826095 -0.000921 -0.000016 0.000056 df Au 10.471469 17.593993 10.562254 -0.001110 0.000227 0.000092 df S 7.610016 14.831914 8.357019 0.000357 0.000040 0.000323 df S 13.027577 29.417014 18.054077 0.000082 -0.000320 0.000041 df Au 10.012613 12.113040 18.111581 -0.000080 -0.000205 -0.000044 df Au 10.619942 11.578475 8.121712 -0.000031 0.000097 -0.000019 df Au 17.434502 29.889008 18.273638 -0.000282 -0.000050 -0.000105 df Au 16.745248 29.803132 8.225954 -0.000162 0.000055 0.000212 df Au 29.150485 14.625096 18.253483 0.000165 0.000222 0.000124 df Au 29.393921 15.330426 8.300185 -0.000241 -0.000408 0.000212 df Au 20.661855 9.915280 7.091212 -0.000039 0.000253 -0.000095 df S 20.722248 5.803124 8.817323 0.000161 -0.000154 -0.000065 df Au 20.891236 6.302753 13.216660 -0.000114 -0.000131 0.000083 df Au 20.064369 9.837105 19.357568 -0.000093 0.000209 -0.000263 df S 21.263084 5.919330 17.609945 0.000293 0.000186 -0.000065 df Au 25.830472 24.882682 7.183262 0.000010 0.000108 0.000119 df S 29.381013 26.935833 8.921217 -0.000137 -0.000007 -0.000056 df Au 28.776218 26.944733 13.309904 0.000003 -0.000089 -0.000059 df Au 26.098019 24.479519 19.416669 0.000033 -0.000072 -0.000040 df S 28.859486 27.522489 17.702110 0.000348 -0.000202 0.000020 df Au 10.317259 21.939895 7.039549 0.000115 0.000000 -0.000193 df S 6.726317 23.957682 8.732036 -0.000180 -0.000097 -0.000086 df Au 6.974668 23.437824 13.122092 0.000067 0.000020 0.000076 df Au 10.371210 22.323511 19.285262 0.000254 0.000123 -0.000045 df S 6.393739 23.260075 17.507538 0.000051 -0.000142 -0.000217 df Au 18.881853 18.886247 13.232754 0.000004 0.000108 -0.000159 df C 7.297128 15.855598 5.047555 -0.000071 0.000003 -0.000378 df C 12.809984 5.799562 9.807027 0.000130 0.000111 -0.000434 df C 4.865660 15.386886 16.298769 0.000148 0.000053 0.000250 df C 13.460736 8.026530 21.244591 -0.000092 -0.000127 -0.000165 df C 5.783830 26.575468 18.337282 0.000042 0.000053 -0.000031 df C 4.038123 21.935810 7.871125 0.000011 -0.000095 -0.000024 df C 15.483728 22.522673 3.507054 -0.000171 -0.000093 0.000018 df C 13.772947 18.418946 22.853604 -0.000022 -0.000040 -0.000067 df C 12.163092 28.816281 21.366200 -0.000190 0.000193 0.000113 df C 22.934862 32.757910 16.685389 0.000177 0.000375 -0.000254 df C 22.142155 30.536817 5.218128 0.000138 -0.000007 -0.000329 df C 10.652459 30.763665 9.890007 -0.000094 -0.000290 -0.000399 df C 23.752116 20.206809 3.535513 -0.000150 -0.000054 -0.000031 df C 29.017136 30.288319 8.090801 -0.000105 0.000010 -0.000012 df C 32.049132 26.446665 18.551796 -0.000131 -0.000119 0.000025 df C 20.990007 23.442904 22.935038 -0.000161 0.000192 0.000154 df C 30.950489 19.697047 21.340532 0.000059 -0.000099 -0.000199 df C 28.806292 8.427851 16.640103 0.000007 -0.000134 -0.000169 df C 27.494429 10.273540 5.286481 0.000111 0.000017 -0.000062 df C 33.286550 20.103121 9.939687 0.000179 0.000131 0.000098 df C 17.538035 14.081457 3.547411 0.000011 -0.000047 -0.000068 df C 23.868959 4.524542 8.095542 -0.000033 0.000018 0.000093 df C 18.694184 3.723160 18.410253 0.000025 -0.000002 0.000016 df C 21.696426 14.768033 22.939582 -0.000204 -0.000066 -0.000042 df H 6.256207 14.373355 4.037431 -0.000060 -0.000010 0.000180 df H 9.144499 16.163539 4.169858 -0.000095 -0.000011 -0.000012 df H 6.218158 17.623884 5.021482 -0.000017 0.000191 -0.000008 df H 12.172968 6.520256 11.639438 0.000099 -0.000063 -0.000046 df H 14.504704 4.632986 10.066138 -0.000016 0.000031 -0.000023 df H 11.309155 4.685759 8.909737 0.000124 -0.000121 0.000154 df H 3.503252 14.037609 17.087771 -0.000042 -0.000066 -0.000128 df H 5.533860 14.732676 14.451881 -0.000093 0.000076 -0.000171 df H 3.987507 17.255429 16.100350 0.000027 -0.000057 -0.000027 df H 14.939340 6.577689 21.328474 -0.000121 -0.000083 0.000137 df H 11.765240 7.363808 22.237835 -0.000071 -0.000042 -0.000146 df H 14.155750 9.774669 22.105486 -0.000023 0.000054 -0.000129 df H 5.599227 26.682272 20.400003 0.000085 -0.000161 -0.000084 df H 3.994450 27.134137 17.449637 -0.000035 0.000054 0.000013 df H 7.311398 27.810405 17.682651 -0.000029 0.000197 0.000049 df H 4.296687 20.007189 8.576621 0.000054 0.000083 -0.000032 df H 3.878698 21.940412 5.803365 0.000005 -0.000040 0.000011 df H 2.333407 22.771562 8.705858 0.000082 0.000060 0.000050 df H 14.333587 23.431179 2.041259 0.000103 0.000096 0.000100 df H 17.192551 21.701346 2.667618 0.000058 0.000040 0.000032 df H 16.025860 23.907451 4.945347 -0.000056 -0.000127 -0.000128 df H 15.583320 17.861066 23.695433 -0.000154 -0.000118 0.000079 df H 13.247025 17.045563 21.397533 0.000139 -0.000003 -0.000016 df H 12.305596 18.510405 24.316043 0.000014 -0.000054 0.000032 df H 13.347713 27.342633 22.205625 -0.000027 0.000065 -0.000081 df H 10.180507 28.218378 21.412855 0.000097 -0.000064 -0.000065 df H 12.396023 30.596758 22.403664 0.000111 -0.000062 -0.000120 df H 22.086948 32.585307 14.805679 0.000099 0.000137 0.000269 df H 24.993831 32.555154 16.551576 -0.000195 -0.000211 0.000130 df H 22.448394 34.588045 17.528596 0.000074 -0.000241 -0.000188 df H 21.422770 32.194481 4.202902 0.000335 -0.000101 0.000216 df H 21.462555 28.797398 4.328153 -0.000234 0.000081 0.000001 df H 24.213087 30.551686 5.213396 0.000011 0.000110 -0.000005 df H 8.740939 29.965664 10.004271 -0.000264 -0.000177 0.000089 df H 10.588319 32.677532 9.093906 0.000210 0.000210 0.000015 df H 11.508564 30.799572 11.774412 0.000048 -0.000020 0.000290 df H 25.109412 20.798312 2.084414 -0.000048 0.000188 0.000057 df H 22.196333 19.149068 2.665796 0.000331 -0.000008 -0.000023 df H 24.683335 19.015882 4.948512 -0.000203 0.000001 -0.000036 df H 29.163125 30.447288 6.028002 -0.000084 -0.000023 -0.000051 df H 30.569799 31.332445 8.985635 0.000092 0.000079 0.000155 df H 27.201166 31.035240 8.747722 0.000068 0.000108 -0.000053 df H 33.407570 27.761008 17.699111 -0.000034 0.000035 -0.000096 df H 32.394822 24.527456 17.857250 -0.000201 -0.000024 -0.000099 df H 32.211359 26.520068 20.618515 -0.000030 0.000010 0.000200 df H 19.620385 22.138758 23.783091 0.000163 0.000062 0.000102 df H 20.049741 24.578262 21.482536 0.000024 -0.000046 -0.000029 df H 21.803752 24.674628 24.389981 -0.000081 0.000002 -0.000111 df H 31.451791 21.706392 21.390933 -0.000032 -0.000036 0.000025 df H 32.383216 18.584696 22.346853 0.000077 0.000054 -0.000004 df H 29.093322 19.426704 22.211399 -0.000055 0.000091 0.000056 df H 29.113104 9.254587 14.767746 -0.000002 -0.000139 0.000077 df H 27.568220 6.770117 16.486687 -0.000117 -0.000071 0.000030 df H 30.616759 7.888422 17.495885 0.000024 0.000068 0.000071 df H 26.603227 8.404692 5.246571 0.000019 -0.000120 0.000063 df H 29.314884 10.215190 4.294603 -0.000024 0.000259 -0.000041 df H 26.243439 11.660251 4.397110 0.000093 0.000033 0.000131 df H 33.498608 22.156076 10.138033 0.000086 -0.000111 0.000070 df H 34.986859 19.289262 9.076383 -0.000196 0.000099 0.000005 df H 32.943970 19.247481 11.792810 -0.000056 -0.000043 -0.000127 df H 17.357123 12.682935 2.028657 -0.000270 0.000267 0.000221 df H 17.352105 15.997117 2.779803 -0.000145 -0.000233 0.000081 df H 16.067931 13.777653 4.971021 0.000036 0.000055 -0.000336 df H 24.042510 4.392106 6.033343 0.000072 0.000120 0.000010 df H 23.988624 2.628987 8.929480 0.000143 -0.000133 0.000024 df H 25.359156 5.732362 8.874132 -0.000154 -0.000059 0.000003 df H 18.609603 3.564350 20.476369 -0.000165 -0.000028 0.000086 df H 19.163220 1.877415 17.586923 -0.000027 -0.000204 -0.000017 df H 16.882310 4.387831 17.659390 -0.000012 0.000123 0.000036 df H 23.174299 15.002831 21.510029 0.000031 0.000104 -0.000100 df H 22.333708 13.467933 24.423751 0.000182 -0.000055 0.000325 df H 21.238518 16.616698 23.761322 0.000040 0.000247 0.000184 df binding energy -20.8435725Ha -567.18271eV -13079.800kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5063086Ha Electrostatic = 3.4211259Ha Exchange-correlation = 7.3368099Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011219Ha ===================== Total DFT-D energy = -18979.0259825Ha Total Energy Binding E Time Iter Ef -18979.025983Ha -20.8435725Ha 370.7m 14 Df binding energy extrapolated to T=0K -20.8435725 Ha -567.18271 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 397 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.778719 11.109157 9.350901 2 S 7.488296 11.430212 11.387908 3 Au 8.371132 9.946826 4.639486 4 S 7.213587 10.545385 2.578610 5 Au 9.538228 12.841219 7.021116 6 Au 11.573354 14.082384 8.504115 7 Au 7.237208 13.392574 5.527424 8 Au 7.757118 8.175364 6.979950 9 Au 5.663350 9.327885 8.439665 10 Au 8.476018 5.905343 5.512402 11 Au 12.349484 11.923379 7.027669 12 Au 14.442740 10.745808 8.408913 13 Au 11.623035 14.222840 5.662384 14 Au 14.311738 10.719348 5.559662 15 Au 7.151101 11.083847 6.983681 16 S 3.959829 8.323852 9.824035 17 S 16.204222 10.353895 4.109338 18 Au 12.684986 8.979379 7.032096 19 Au 11.537720 10.464419 9.370181 20 S 12.468511 11.398192 11.422806 21 Au 10.771542 11.445630 4.664444 22 S 11.867376 12.210368 2.630162 23 Au 12.726156 6.591579 8.500597 24 S 11.148499 16.285524 4.507082 25 S 11.547395 16.008368 9.963399 26 Au 10.475970 7.002506 7.010063 27 S 14.407240 5.642277 9.942716 28 Au 12.831531 6.485488 5.655238 29 S 14.887452 5.870794 4.553524 30 S 16.386915 9.877628 9.535994 31 Au 8.393305 5.761789 8.358642 32 S 6.667122 4.504436 9.478868 33 S 7.236297 4.436542 4.046893 34 S 6.593238 15.211710 4.078140 35 Au 9.595813 8.394414 9.355252 36 S 9.941761 7.132518 11.408795 37 Au 10.875325 8.606077 4.654129 38 S 10.961374 7.298538 2.599551 39 Au 7.112359 13.477238 8.374809 40 Au 5.541263 9.310340 5.589304 41 S 4.027047 7.848711 4.422344 42 S 6.893897 15.566813 9.553806 43 Au 5.298446 6.409945 9.584236 44 Au 5.619832 6.127065 4.297825 45 Au 9.225941 15.816582 9.669993 46 Au 8.861203 15.771138 4.352987 47 Au 15.425772 7.739268 9.659327 48 Au 15.554593 8.112512 4.392269 49 Au 10.933783 5.246940 3.752508 50 S 10.965741 3.070881 4.665926 51 Au 11.055166 3.335273 6.993955 52 Au 10.617607 5.205572 10.243584 53 S 11.251939 3.132375 9.318782 54 Au 13.668897 13.167348 3.801218 55 S 15.547762 14.253829 4.720905 56 Au 15.227719 14.258539 7.043298 57 Au 13.810477 12.954003 10.274859 58 S 15.271782 14.564274 9.367553 59 Au 5.459658 11.610092 3.725169 60 S 3.559414 12.677859 4.620794 61 Au 3.690835 12.402762 6.943912 62 Au 5.488208 11.813093 10.205321 63 S 3.383421 12.308702 9.264590 64 Au 9.991846 9.994172 7.002472 65 C 3.861474 8.390421 2.671051 66 C 6.778752 3.068996 5.189655 67 C 2.574796 8.142390 8.624937 68 C 7.123115 4.247457 11.242154 69 C 3.060671 14.063132 9.703672 70 C 2.136883 11.607931 4.165220 71 C 8.193636 11.918485 1.855853 72 C 7.288330 9.746887 12.093607 73 C 6.436431 15.248919 11.306506 74 C 12.136607 17.334739 8.829528 75 C 11.717124 16.159388 2.761315 76 C 5.637039 16.279431 5.233566 77 C 12.569079 10.692983 1.870913 78 C 15.355207 16.027888 4.281468 79 C 16.959670 13.994972 9.817188 80 C 11.107434 12.405451 12.136700 81 C 16.378294 10.423229 11.292923 82 C 15.243633 4.459827 8.805563 83 C 14.549425 5.436523 2.797485 84 C 17.614484 10.638113 5.259856 85 C 9.280728 7.451586 1.877209 86 C 12.630909 2.394284 4.283976 87 C 9.892536 1.970211 9.742286 88 C 11.481254 7.814907 12.139104 89 H 3.310642 7.606052 2.136516 90 H 4.839060 8.553377 2.206594 91 H 3.290508 9.326158 2.657254 92 H 6.441657 3.450371 6.159325 93 H 7.675559 2.451671 5.326771 94 H 5.984547 2.479597 4.714830 95 H 1.853841 7.428383 9.042459 96 H 2.928393 7.796196 7.647606 97 H 2.110098 9.131180 8.519938 98 H 7.905558 3.480763 11.286542 99 H 6.225897 3.896759 11.767756 100 H 7.490900 5.172532 11.697720 101 H 2.962983 14.119650 10.795217 102 H 2.113772 14.358767 9.233950 103 H 3.869025 14.716632 9.357256 104 H 2.273709 10.587348 4.538553 105 H 2.052518 11.610366 3.071009 106 H 1.234786 12.050192 4.606941 107 H 7.585007 12.399246 1.080188 108 H 9.097906 11.483858 1.411643 109 H 8.480520 12.651278 2.616965 110 H 8.246338 9.451669 12.539083 111 H 7.010024 9.020124 11.323087 112 H 6.511841 9.795284 12.867496 113 H 7.063306 14.469098 11.750710 114 H 5.387293 14.932522 11.331195 115 H 6.559693 16.191107 11.855508 116 H 11.687909 17.243402 7.834828 117 H 13.226166 17.227446 8.758717 118 H 11.879178 18.303205 9.275734 119 H 11.336442 17.036586 2.224080 120 H 11.357495 15.238927 2.290360 121 H 12.813014 16.167256 2.758810 122 H 4.625506 15.857146 5.294032 123 H 5.603097 17.292205 4.812288 124 H 6.090070 16.298432 6.230750 125 H 13.287329 11.005993 1.103025 126 H 11.745794 10.133250 1.410679 127 H 13.061858 10.062771 2.618640 128 H 15.432461 16.112011 3.189881 129 H 16.176841 16.580416 4.754993 130 H 14.394237 16.423142 4.629095 131 H 17.678525 14.690493 9.365966 132 H 17.142602 12.979371 9.449650 133 H 17.045517 14.033816 10.910848 134 H 10.382660 11.715326 12.585470 135 H 10.609866 13.006256 11.368069 136 H 11.538048 13.057251 12.906622 137 H 16.643571 11.486528 11.319594 138 H 17.136460 9.834597 11.825445 139 H 15.395523 10.280169 11.753766 140 H 15.405991 4.897317 7.814755 141 H 14.588474 3.582592 8.724379 142 H 16.201691 4.174373 9.258423 143 H 14.077821 4.447571 2.776366 144 H 15.512769 5.405646 2.272606 145 H 13.887430 6.170339 2.326850 146 H 17.726700 11.724490 5.364816 147 H 18.514249 10.207438 4.803015 148 H 17.433198 10.185328 6.240486 149 H 9.184994 6.711520 1.073519 150 H 9.182339 8.465310 1.471008 151 H 8.502783 7.290820 2.630551 152 H 12.722749 2.324202 3.192708 153 H 12.694233 1.391200 4.725277 154 H 13.419488 3.033435 4.695988 155 H 9.847778 1.886173 10.835628 156 H 10.140739 0.993485 9.306599 157 H 8.933734 2.321940 9.344947 158 H 12.263311 7.939156 11.382617 159 H 11.818489 7.126923 12.924493 160 H 11.238940 8.793178 12.573950 ---------------------------------------------------------------------- Energy is -20.843572453 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.692 4.544 Dihedral: 7 39 9 40 -5.130 -5.496 Dihedral: 40 9 31 10 5.237 5.258 Dihedral: 10 31 23 28 -5.016 -5.341 Dihedral: 28 23 12 14 5.004 4.829 Dihedral: 14 12 6 13 -4.946 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952488 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 397 -18979.0259825 -0.0000163 0.000434 0.010057 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624840Ha -20.4424297Ha 1.48E-02 370.8m 1 Ef -18978.617854Ha -20.4354441Ha 1.15E-02 370.9m 2 Ef -18978.625689Ha -20.4432791Ha 2.53E-03 370.9m 3 Ef -18978.624974Ha -20.4425643Ha 1.23E-03 371.0m 4 Ef -18978.624868Ha -20.4424577Ha 8.47E-04 371.0m 5 Ef -18978.624829Ha -20.4424190Ha 5.86E-04 371.1m 6 Ef -18978.624826Ha -20.4424162Ha 9.16E-05 371.1m 7 Ef -18978.624847Ha -20.4424374Ha 3.88E-05 371.2m 8 Ef -18978.624852Ha -20.4424416Ha 1.83E-05 371.2m 9 Ef -18978.624853Ha -20.4424431Ha 1.06E-05 371.3m 10 Ef -18978.624855Ha -20.4424446Ha 4.71E-06 371.3m 11 Ef -18978.624855Ha -20.4424454Ha 2.18E-06 371.4m 12 Ef -18978.624856Ha -20.4424459Ha 9.21E-07 371.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16996Ha -4.625eV Energy of Lowest Unoccupied Molecular Orbital: -0.11779Ha -3.205eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.588908 20.994530 17.671050 -0.000213 -0.000082 0.000173 df S 14.149888 21.598935 21.519873 0.000177 0.000065 -0.000329 df Au 15.818256 18.795819 8.766673 -0.000046 0.000000 -0.000204 df S 13.632218 19.928714 4.873222 -0.000114 0.000110 0.000214 df Au 18.024438 24.268574 13.266674 0.000155 0.000186 0.000034 df Au 21.871909 26.613411 16.068009 -0.000356 -0.000259 -0.000038 df Au 13.674834 25.308079 10.445450 0.000967 0.000178 -0.000147 df Au 14.659319 15.448521 13.192100 -0.000010 -0.000075 -0.000110 df Au 10.702282 17.627443 15.948472 0.001118 -0.000214 0.000074 df Au 16.017481 11.158655 10.418209 -0.000465 0.000987 0.000228 df Au 23.337456 22.531761 13.279837 0.000176 -0.000141 0.000010 df Au 27.291722 20.307251 15.891383 0.000329 0.000685 0.000085 df Au 21.967220 26.876876 10.698992 0.000549 0.000293 0.000083 df Au 27.044702 20.254920 10.506786 -0.000236 -0.000691 -0.000025 df Au 13.513927 20.945573 13.196819 -0.000100 -0.000045 0.000146 df S 7.482004 15.728906 18.563652 -0.000045 0.000141 0.000150 df S 30.622920 19.561251 7.769973 0.000040 0.000124 -0.000024 df Au 23.968767 16.970089 13.289908 -0.000092 0.000308 0.000154 df Au 21.802659 19.774998 17.706830 -0.000169 -0.000143 -0.000178 df S 23.562752 21.540024 21.586193 0.000115 -0.000039 0.000254 df Au 20.353494 21.629007 8.814380 -0.000310 -0.000096 -0.000108 df S 22.426362 23.074624 4.970470 -0.000127 0.000163 -0.000203 df Au 24.049628 12.456309 16.063653 0.000591 0.000413 0.000226 df S 21.070548 30.774721 8.517150 0.000024 -0.000195 -0.000134 df S 21.820625 30.253228 18.823714 0.000092 0.000097 0.000203 df Au 19.795518 13.232189 13.248403 -0.000187 -0.000043 0.000042 df S 27.228319 10.661769 18.786256 -0.000125 0.000178 0.000046 df Au 24.248904 12.256109 10.686373 -0.000290 -0.000598 0.000139 df S 28.131870 11.089708 8.604777 0.000249 0.000288 0.000078 df S 30.964618 18.667916 18.021285 -0.000100 0.000040 -0.000036 df Au 15.860648 10.887081 15.796214 0.000114 -0.000945 0.000036 df S 12.598491 8.510649 17.913662 0.000151 0.000174 0.000166 df S 13.672560 8.384143 7.648771 0.000004 -0.000370 0.000083 df S 12.461893 28.749142 7.708600 -0.000324 -0.000220 0.000124 df Au 18.132771 15.864075 17.677617 0.000048 0.000034 -0.000177 df S 18.787956 13.478468 21.557759 0.000419 -0.000118 -0.000082 df Au 20.551901 16.262280 8.795896 0.000138 -0.000186 -0.000216 df S 20.713610 13.794028 4.911802 -0.000091 0.000024 0.000130 df Au 13.438014 25.468161 15.824907 -0.000933 0.000060 0.000005 df Au 10.471932 17.593012 10.563014 -0.001108 0.000216 0.000128 df S 7.609139 14.833250 8.356814 0.000386 0.000053 0.000410 df S 13.025591 29.414982 18.054426 0.000029 -0.000384 0.000067 df Au 10.013120 12.113591 18.111661 -0.000134 -0.000094 -0.000046 df Au 10.618347 11.578910 8.122672 -0.000047 0.000061 -0.000003 df Au 17.433570 29.887388 18.271439 -0.000221 -0.000080 -0.000101 df Au 16.747466 29.805408 8.227457 -0.000185 0.000089 0.000202 df Au 29.150382 14.626467 18.252855 0.000187 0.000286 0.000126 df Au 29.394333 15.325960 8.303121 -0.000239 -0.000371 0.000227 df Au 20.662729 9.916480 7.091254 0.000018 0.000126 -0.000013 df S 20.721460 5.805219 8.817197 0.000058 -0.000033 -0.000027 df Au 20.892882 6.302938 13.216515 -0.000092 -0.000154 0.000068 df Au 20.066019 9.836404 19.357218 -0.000059 0.000143 -0.000273 df S 21.265226 5.919359 17.609840 0.000218 0.000181 -0.000051 df Au 25.831193 24.882020 7.183039 -0.000028 0.000130 0.000118 df S 29.382611 26.933633 8.920898 -0.000109 -0.000028 -0.000067 df Au 28.775984 26.944839 13.309975 0.000001 -0.000072 0.000121 df Au 26.096698 24.481469 19.416651 0.000005 -0.000044 -0.000037 df S 28.857044 27.524530 17.700436 0.000129 -0.000205 -0.000143 df Au 10.318149 21.940789 7.040656 0.000110 0.000025 -0.000188 df S 6.727134 23.958055 8.733345 -0.000113 -0.000119 -0.000138 df Au 6.972710 23.436256 13.123157 0.000042 -0.000005 0.000016 df Au 10.369062 22.321187 19.286318 0.000250 0.000047 0.000003 df S 6.390827 23.258321 17.508897 0.000010 -0.000029 -0.000196 df Au 18.880662 18.887005 13.233173 0.000024 0.000049 -0.000074 df C 7.299118 15.856576 5.046642 -0.000075 -0.000052 -0.000327 df C 12.806317 5.802260 9.811447 0.000135 0.000120 -0.000311 df C 4.866036 15.382819 16.296176 0.000106 -0.000012 0.000091 df C 13.459858 8.026732 21.246270 -0.000131 0.000008 -0.000242 df C 5.781074 26.572993 18.338899 0.000008 -0.000124 -0.000079 df C 4.038517 21.937551 7.870655 -0.000023 0.000019 0.000031 df C 15.484844 22.523807 3.506538 -0.000019 -0.000061 -0.000084 df C 13.772551 18.419489 22.853929 -0.000013 0.000223 -0.000130 df C 12.162518 28.814908 21.366493 -0.000183 0.000038 -0.000144 df C 22.932869 32.758958 16.679625 0.000120 0.000323 -0.000238 df C 22.141733 30.535390 5.217906 -0.000004 -0.000167 -0.000204 df C 10.656844 30.765864 9.894131 0.000031 -0.000397 -0.000299 df C 23.752085 20.206006 3.537432 -0.000085 -0.000048 0.000028 df C 29.019321 30.285765 8.088818 -0.000026 -0.000049 -0.000010 df C 32.048003 26.451069 18.552392 0.000043 -0.000050 0.000038 df C 20.989902 23.440302 22.935508 -0.000004 0.000035 0.000100 df C 30.949519 19.696805 21.340901 -0.000037 -0.000242 -0.000349 df C 28.808276 8.430815 16.634135 -0.000181 -0.000082 0.000034 df C 27.495608 10.269655 5.284258 0.000021 0.000034 -0.000276 df C 33.285694 20.099830 9.945143 -0.000102 0.000079 -0.000091 df C 17.538250 14.083628 3.547408 0.000231 -0.000047 0.000010 df C 23.867629 4.524338 8.094043 0.000015 -0.000065 0.000022 df C 18.697433 3.722977 18.410181 0.000254 0.000074 0.000054 df C 21.696334 14.769124 22.938021 -0.000222 -0.000094 -0.000002 df H 6.260842 14.374016 4.033911 -0.000086 -0.000010 0.000104 df H 9.147401 16.166312 4.170980 -0.000047 0.000002 -0.000054 df H 6.218540 17.624042 5.019068 -0.000052 0.000228 -0.000030 df H 12.169157 6.525093 11.642960 0.000086 -0.000069 -0.000034 df H 14.500339 4.634864 10.071858 0.000010 0.000021 -0.000026 df H 11.304896 4.688974 8.914268 0.000094 -0.000112 0.000108 df H 3.503867 14.034215 17.087057 -0.000044 -0.000113 -0.000054 df H 5.535780 14.726621 14.450660 -0.000067 0.000072 -0.000145 df H 3.988800 17.251724 16.096163 0.000071 0.000018 0.000024 df H 14.940732 6.579546 21.331182 0.000000 -0.000192 0.000160 df H 11.764773 7.361951 22.239690 -0.000178 -0.000090 -0.000064 df H 14.152577 9.775929 22.107046 -0.000015 0.000072 -0.000109 df H 5.597520 26.680529 20.401852 0.000095 -0.000128 -0.000029 df H 3.991677 27.132661 17.451887 -0.000015 0.000098 0.000006 df H 7.308162 27.808391 17.683758 -0.000039 0.000222 0.000038 df H 4.296249 20.008125 8.574406 0.000012 0.000074 -0.000028 df H 3.881008 21.943762 5.802764 0.000062 -0.000041 0.000007 df H 2.332886 22.771420 8.705354 0.000052 -0.000028 0.000063 df H 14.333165 23.433380 2.042376 0.000041 0.000153 0.000092 df H 17.192290 21.701025 2.665932 0.000043 -0.000007 0.000055 df H 16.028115 23.908158 4.945060 -0.000074 -0.000066 -0.000097 df H 15.583588 17.860922 23.694289 -0.000094 -0.000134 0.000067 df H 13.244886 17.044774 21.399383 0.000120 -0.000078 -0.000040 df H 12.306114 18.511654 24.317498 -0.000049 -0.000046 0.000048 df H 13.349224 27.343632 22.207042 0.000013 0.000155 -0.000039 df H 10.179839 28.216619 21.416067 -0.000009 -0.000043 0.000002 df H 12.395587 30.595842 22.404057 0.000145 0.000004 0.000000 df H 22.088029 32.584295 14.798441 0.000084 0.000172 0.000175 df H 24.992632 32.558654 16.548934 -0.000077 -0.000237 0.000142 df H 22.442365 34.588851 17.521150 0.000038 -0.000241 -0.000157 df H 21.418416 32.190944 4.202009 0.000374 -0.000104 0.000217 df H 21.463383 28.794537 4.330424 -0.000255 0.000162 0.000067 df H 24.213010 30.555274 5.208743 0.000131 0.000187 -0.000073 df H 8.744870 29.968860 10.009202 -0.000300 -0.000148 0.000071 df H 10.592096 32.679506 9.097385 0.000198 0.000197 -0.000027 df H 11.513528 30.802519 11.778166 0.000013 0.000015 0.000280 df H 25.108606 20.796572 2.085058 -0.000055 0.000196 0.000002 df H 22.195147 19.149075 2.668040 0.000219 0.000011 -0.000110 df H 24.683737 19.016023 4.951402 -0.000125 -0.000032 0.000080 df H 29.166753 30.444922 6.025945 -0.000076 0.000015 -0.000116 df H 30.570859 31.330152 8.984843 0.000014 0.000055 0.000153 df H 27.203094 31.033448 8.744743 0.000036 0.000160 -0.000017 df H 33.407115 27.764949 17.701088 -0.000049 -0.000117 -0.000007 df H 32.395732 24.532113 17.858672 -0.000155 0.000050 -0.000079 df H 32.208501 26.524679 20.618918 -0.000019 0.000003 0.000093 df H 19.620815 22.134491 23.782017 0.000138 0.000031 0.000068 df H 20.048208 24.576753 21.484486 -0.000034 0.000009 -0.000023 df H 21.802291 24.672164 24.391267 -0.000058 0.000057 -0.000124 df H 31.451135 21.706155 21.392951 -0.000001 -0.000024 0.000060 df H 32.383252 18.584642 22.345807 0.000064 0.000100 -0.000022 df H 29.093463 19.426068 22.213547 0.000021 0.000109 0.000057 df H 29.116280 9.261303 14.762940 0.000053 -0.000033 -0.000108 df H 27.570261 6.772889 16.476630 -0.000197 -0.000194 -0.000001 df H 30.619197 7.890181 17.489274 0.000166 0.000072 0.000125 df H 26.600666 8.402578 5.242948 0.000043 -0.000144 0.000027 df H 29.317401 10.206822 4.294998 -0.000016 0.000204 -0.000072 df H 26.249239 11.659356 4.393639 0.000156 -0.000009 0.000177 df H 33.495428 22.153923 10.141955 0.000019 0.000146 0.000063 df H 34.987692 19.285901 9.083148 0.000025 -0.000063 -0.000087 df H 32.944082 19.245137 11.799741 -0.000022 -0.000147 0.000115 df H 17.356182 12.684593 2.028661 -0.000307 0.000145 0.000137 df H 17.353044 15.999784 2.779711 -0.000127 -0.000084 0.000051 df H 16.067448 13.780242 4.970989 -0.000070 0.000021 -0.000258 df H 24.041343 4.390924 6.031870 0.000124 0.000125 -0.000013 df H 23.985944 2.629525 8.929674 0.000122 -0.000105 0.000050 df H 25.358268 5.732076 8.872060 -0.000155 -0.000035 0.000010 df H 18.611761 3.563352 20.476313 -0.000225 -0.000023 0.000126 df H 19.166130 1.877670 17.585621 -0.000062 -0.000188 -0.000070 df H 16.884814 4.386488 17.659429 -0.000083 0.000085 0.000012 df H 23.174775 15.002576 21.508830 0.000028 0.000090 -0.000099 df H 22.333339 13.470471 24.423463 0.000193 -0.000044 0.000296 df H 21.237710 16.618638 23.757460 0.000017 0.000259 0.000162 df binding energy -20.8435901Ha -567.18319eV -13079.811kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5101467Ha Electrostatic = 3.4253321Ha Exchange-correlation = 7.3364465Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011442Ha ===================== Total DFT-D energy = -18979.0260002Ha Total Energy Binding E Time Iter Ef -18979.026000Ha -20.8435901Ha 371.6m 14 Df binding energy extrapolated to T=0K -20.8435901 Ha -567.18319 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 398 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.778472 11.109827 9.351117 2 S 7.487798 11.429664 11.387827 3 Au 8.370661 9.946319 4.639124 4 S 7.213859 10.545821 2.578798 5 Au 9.538122 12.842376 7.020422 6 Au 11.574116 14.083211 8.502824 7 Au 7.236410 13.392458 5.527494 8 Au 7.757377 8.175005 6.980959 9 Au 5.663404 9.328041 8.439568 10 Au 8.476086 5.904906 5.513079 11 Au 12.349650 11.923294 7.027387 12 Au 14.442157 10.746134 8.409358 13 Au 11.624552 14.222630 5.661663 14 Au 14.311440 10.718442 5.559952 15 Au 7.151262 11.083920 6.983456 16 S 3.959306 8.323379 9.823461 17 S 16.204951 10.351368 4.111693 18 Au 12.683725 8.980184 7.032717 19 Au 11.537470 10.464478 9.370051 20 S 12.468872 11.398490 11.422922 21 Au 10.770605 11.445578 4.664369 22 S 11.867520 12.210565 2.630260 23 Au 12.726515 6.591595 8.500519 24 S 11.150054 16.285281 4.507082 25 S 11.546977 16.009319 9.961080 26 Au 10.475337 7.002173 7.010753 27 S 14.408606 5.641965 9.941259 28 Au 12.831967 6.485654 5.654985 29 S 14.886745 5.868421 4.553452 30 S 16.385770 9.878636 9.536453 31 Au 8.393093 5.761195 8.358996 32 S 6.666834 4.503641 9.479502 33 S 7.235207 4.436698 4.047555 34 S 6.594550 15.213391 4.079215 35 Au 9.595449 8.394907 9.354592 36 S 9.942158 7.132498 11.407875 37 Au 10.875598 8.605628 4.654588 38 S 10.961170 7.299485 2.599214 39 Au 7.111091 13.477170 8.374180 40 Au 5.541508 9.309821 5.589706 41 S 4.026583 7.849418 4.422236 42 S 6.892846 15.565738 9.553991 43 Au 5.298715 6.410237 9.584278 44 Au 5.618987 6.127295 4.298333 45 Au 9.225448 15.815725 9.668829 46 Au 8.862377 15.772343 4.353783 47 Au 15.425718 7.739993 9.658995 48 Au 15.554811 8.110149 4.393823 49 Au 10.934245 5.247575 3.752530 50 S 10.965325 3.071989 4.665859 51 Au 11.056037 3.335371 6.993879 52 Au 10.618480 5.205201 10.243399 53 S 11.253073 3.132390 9.318726 54 Au 13.669279 13.166998 3.801101 55 S 15.548608 14.252665 4.720736 56 Au 15.227595 14.258595 7.043336 57 Au 13.809778 12.955035 10.274849 58 S 15.270490 14.565354 9.366667 59 Au 5.460130 11.610565 3.725755 60 S 3.559846 12.678057 4.621487 61 Au 3.689799 12.401933 6.944476 62 Au 5.487071 11.811863 10.205880 63 S 3.381880 12.307774 9.265309 64 Au 9.991216 9.994573 7.002694 65 C 3.862527 8.390939 2.670568 66 C 6.776811 3.070424 5.191994 67 C 2.574995 8.140237 8.623565 68 C 7.122650 4.247564 11.243042 69 C 3.059213 14.061822 9.704528 70 C 2.137091 11.608852 4.164971 71 C 8.194226 11.919085 1.855580 72 C 7.288120 9.747174 12.093778 73 C 6.436128 15.248193 11.306661 74 C 12.135552 17.335294 8.826477 75 C 11.716901 16.158633 2.761197 76 C 5.639359 16.280594 5.235749 77 C 12.569062 10.692558 1.871928 78 C 15.356364 16.026536 4.280418 79 C 16.959073 13.997303 9.817503 80 C 11.107378 12.404074 12.136948 81 C 16.377780 10.423100 11.293119 82 C 15.244683 4.461395 8.802405 83 C 14.550049 5.434467 2.796309 84 C 17.614030 10.636372 5.262743 85 C 9.280842 7.452735 1.877207 86 C 12.630205 2.394176 4.283183 87 C 9.894255 1.970115 9.742248 88 C 11.481206 7.815484 12.138278 89 H 3.313095 7.606402 2.134654 90 H 4.840596 8.554844 2.207188 91 H 3.290710 9.326241 2.655976 92 H 6.439640 3.452931 6.161189 93 H 7.673249 2.452664 5.329798 94 H 5.982293 2.481298 4.717228 95 H 1.854167 7.426587 9.042081 96 H 2.929409 7.792992 7.646960 97 H 2.110782 9.129219 8.517722 98 H 7.906295 3.481746 11.287976 99 H 6.225650 3.895777 11.768737 100 H 7.489221 5.173199 11.698545 101 H 2.962080 14.118728 10.796195 102 H 2.112304 14.357986 9.235141 103 H 3.867313 14.715567 9.357842 104 H 2.273477 10.587844 4.537380 105 H 2.053741 11.612139 3.070690 106 H 1.234510 12.050117 4.606675 107 H 7.584784 12.400411 1.080779 108 H 9.097768 11.483688 1.410750 109 H 8.481713 12.651652 2.616813 110 H 8.246480 9.451593 12.538478 111 H 7.008892 9.019706 11.324066 112 H 6.512115 9.795945 12.868266 113 H 7.064105 14.469627 11.751461 114 H 5.386939 14.931592 11.332895 115 H 6.559462 16.190622 11.855717 116 H 11.688482 17.242866 7.830998 117 H 13.225531 17.229297 8.757319 118 H 11.875988 18.303632 9.271793 119 H 11.334138 17.034714 2.223607 120 H 11.357933 15.237413 2.291562 121 H 12.812973 16.169155 2.756348 122 H 4.627586 15.858838 5.296641 123 H 5.605096 17.293250 4.814129 124 H 6.092697 16.299991 6.232737 125 H 13.286902 11.005072 1.103365 126 H 11.745166 10.133254 1.411866 127 H 13.062071 10.062846 2.620169 128 H 15.434381 16.110759 3.188793 129 H 16.177402 16.579203 4.754574 130 H 14.395257 16.422194 4.627519 131 H 17.678284 14.692578 9.367013 132 H 17.143083 12.981835 9.450402 133 H 17.044005 14.036256 10.911062 134 H 10.382888 11.713068 12.584902 135 H 10.609055 13.005458 11.369100 136 H 11.537276 13.055947 12.907302 137 H 16.643224 11.486403 11.320662 138 H 17.136479 9.834569 11.824892 139 H 15.395598 10.279832 11.754903 140 H 15.407672 4.900871 7.812211 141 H 14.589554 3.584058 8.719057 142 H 16.202981 4.175304 9.254925 143 H 14.076466 4.446453 2.774449 144 H 15.514101 5.401218 2.272815 145 H 13.890499 6.169865 2.325014 146 H 17.725017 11.723351 5.366892 147 H 18.514689 10.205659 4.806595 148 H 17.433257 10.184088 6.244154 149 H 9.184496 6.712397 1.073521 150 H 9.182836 8.466721 1.470960 151 H 8.502527 7.292190 2.630534 152 H 12.722131 2.323577 3.191928 153 H 12.692815 1.391485 4.725380 154 H 13.419017 3.033284 4.694892 155 H 9.848920 1.885644 10.835598 156 H 10.142279 0.993620 9.305910 157 H 8.935059 2.321230 9.344967 158 H 12.263563 7.939021 11.381983 159 H 11.818294 7.128266 12.924340 160 H 11.238512 8.794204 12.571907 ---------------------------------------------------------------------- Energy is -20.843590114 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.673 4.544 Dihedral: 7 39 9 40 -5.132 -5.496 Dihedral: 40 9 31 10 5.249 5.258 Dihedral: 10 31 23 28 -5.016 -5.341 Dihedral: 28 23 12 14 4.989 4.829 Dihedral: 14 12 6 13 -4.956 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 398 -18979.0260002 -0.0000177 0.000419 0.008184 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624864Ha -20.4424537Ha 1.48E-02 371.7m 1 Ef -18978.617862Ha -20.4354520Ha 1.15E-02 371.8m 2 Ef -18978.625696Ha -20.4432858Ha 2.53E-03 371.8m 3 Ef -18978.624980Ha -20.4425700Ha 1.23E-03 371.9m 4 Ef -18978.624874Ha -20.4424637Ha 8.44E-04 371.9m 5 Ef -18978.624836Ha -20.4424256Ha 5.85E-04 372.0m 6 Ef -18978.624833Ha -20.4424230Ha 9.15E-05 372.0m 7 Ef -18978.624854Ha -20.4424443Ha 3.89E-05 372.1m 8 Ef -18978.624859Ha -20.4424485Ha 1.83E-05 372.1m 9 Ef -18978.624860Ha -20.4424500Ha 1.06E-05 372.2m 10 Ef -18978.624861Ha -20.4424514Ha 4.96E-06 372.2m 11 Ef -18978.624862Ha -20.4424523Ha 2.25E-06 372.3m 12 Ef -18978.624863Ha -20.4424528Ha 9.47E-07 372.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16994Ha -4.624eV Energy of Lowest Unoccupied Molecular Orbital: -0.11779Ha -3.205eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.589090 20.995950 17.670967 -0.000173 -0.000084 0.000158 df S 14.148943 21.597768 21.520021 0.000217 -0.000141 -0.000171 df Au 15.817698 18.794541 8.766200 -0.000097 -0.000009 -0.000247 df S 13.632948 19.928909 4.873046 -0.000068 -0.000003 0.000231 df Au 18.023934 24.270372 13.265439 0.000097 0.000216 0.000004 df Au 21.873034 26.615111 16.065654 -0.000330 -0.000161 -0.000021 df Au 13.673302 25.308086 10.445962 0.000967 0.000096 -0.000017 df Au 14.659521 15.448712 13.194205 0.000016 -0.000076 -0.000032 df Au 10.701727 17.627831 15.948026 0.001139 -0.000224 0.000038 df Au 16.017552 11.158312 10.419620 -0.000434 0.000978 0.000288 df Au 23.337301 22.531992 13.279355 0.000228 -0.000133 0.000021 df Au 27.290054 20.307930 15.892435 0.000323 0.000673 0.000075 df Au 21.969935 26.876647 10.697695 0.000604 0.000290 0.000053 df Au 27.044445 20.253471 10.507975 -0.000244 -0.000701 -0.000017 df Au 13.514141 20.945968 13.195998 -0.000083 0.000030 0.000109 df S 7.481424 15.727975 18.563031 -0.000081 0.000102 0.000139 df S 30.623609 19.557226 7.773844 0.000115 0.000129 0.000090 df Au 23.966767 16.970830 13.290796 -0.000125 0.000393 0.000175 df Au 21.802465 19.775053 17.706851 -0.000174 -0.000170 -0.000190 df S 23.563448 21.540264 21.586159 0.000033 0.000025 0.000334 df Au 20.352350 21.629427 8.814021 -0.000319 -0.000094 -0.000120 df S 22.426928 23.075165 4.970654 -0.000100 0.000212 -0.000181 df Au 24.049788 12.456360 16.063191 0.000560 0.000422 0.000213 df S 21.073155 30.775255 8.517733 0.000003 -0.000216 -0.000180 df S 21.819906 30.254024 18.820080 0.000084 0.000115 0.000119 df Au 19.794768 13.231669 13.249411 -0.000313 -0.000047 0.000091 df S 27.230234 10.660992 18.784367 -0.000014 0.000077 -0.000017 df Au 24.250141 12.255903 10.685851 -0.000138 -0.000666 0.000066 df S 28.130669 11.085345 8.604513 0.000117 0.000236 0.000244 df S 30.962772 18.669459 18.022097 -0.000126 0.000096 0.000054 df Au 15.859744 10.886797 15.797029 0.000143 -0.000888 -0.000013 df S 12.597617 8.508609 17.914310 0.000122 0.000037 0.000048 df S 13.671262 8.385336 7.649549 0.000015 -0.000252 -0.000078 df S 12.464997 28.751994 7.709418 -0.000256 -0.000167 0.000038 df Au 18.131802 15.864937 17.676570 0.000042 0.000047 -0.000251 df S 18.787641 13.478749 21.556222 0.000344 -0.000058 -0.000076 df Au 20.552932 16.262189 8.796836 0.000170 -0.000185 -0.000203 df S 20.713624 13.795961 4.910972 -0.000179 0.000128 0.000011 df Au 13.435648 25.468184 15.823660 -0.000933 0.000089 -0.000079 df Au 10.471948 17.592022 10.563643 -0.001084 0.000231 0.000177 df S 7.607332 14.833865 8.356492 0.000331 0.000087 0.000357 df S 13.023719 29.414115 18.054549 -0.000060 -0.000372 0.000051 df Au 10.013734 12.114002 18.112340 -0.000183 0.000034 -0.000015 df Au 10.617084 11.579354 8.123400 -0.000017 -0.000011 0.000006 df Au 17.433088 29.885729 18.270027 -0.000086 -0.000108 -0.000075 df Au 16.749936 29.807539 8.227973 -0.000196 0.000109 0.000158 df Au 29.149903 14.627126 18.252431 0.000183 0.000270 0.000115 df Au 29.394952 15.322629 8.304873 -0.000196 -0.000194 0.000207 df Au 20.663516 9.917408 7.091102 0.000065 -0.000046 0.000080 df S 20.720612 5.807179 8.816973 -0.000048 0.000071 0.000003 df Au 20.894684 6.303261 13.216187 -0.000052 -0.000174 0.000027 df Au 20.067493 9.835607 19.357241 0.000013 0.000054 -0.000280 df S 21.266763 5.919163 17.609771 0.000078 0.000119 -0.000006 df Au 25.832042 24.881242 7.182363 -0.000104 0.000117 0.000079 df S 29.384275 26.931688 8.920487 -0.000074 -0.000026 -0.000063 df Au 28.775790 26.944971 13.309791 0.000006 -0.000059 0.000252 df Au 26.095665 24.483200 19.416758 -0.000015 -0.000023 -0.000028 df S 28.854703 27.526591 17.698944 -0.000088 -0.000181 -0.000264 df Au 10.318958 21.941430 7.041808 0.000055 0.000079 -0.000152 df S 6.728141 23.958364 8.734779 -0.000027 -0.000118 -0.000168 df Au 6.970923 23.434551 13.124220 0.000024 -0.000031 -0.000083 df Au 10.366632 22.318998 19.287339 0.000180 -0.000016 0.000017 df S 6.387861 23.256750 17.510596 -0.000010 0.000105 -0.000125 df Au 18.879842 18.887758 13.233242 0.000028 0.000001 -0.000026 df C 7.300657 15.857185 5.046638 -0.000077 -0.000037 -0.000120 df C 12.802932 5.804578 9.814626 0.000104 0.000057 -0.000052 df C 4.866104 15.379367 16.294902 0.000033 -0.000069 -0.000105 df C 13.459316 8.026542 21.247816 -0.000109 0.000101 -0.000193 df C 5.778264 26.570807 18.340338 -0.000043 -0.000251 -0.000120 df C 4.038870 21.939253 7.870400 -0.000058 0.000139 0.000068 df C 15.485754 22.524449 3.505575 0.000104 0.000008 -0.000169 df C 13.772442 18.419928 22.854778 -0.000009 0.000381 -0.000170 df C 12.161956 28.813903 21.366736 -0.000110 -0.000101 -0.000311 df C 22.931011 32.759413 16.676026 0.000046 0.000106 -0.000115 df C 22.141464 30.534724 5.218425 -0.000076 -0.000224 0.000007 df C 10.660851 30.768188 9.896680 0.000077 -0.000348 -0.000056 df C 23.751888 20.205362 3.538737 0.000014 -0.000031 0.000046 df C 29.021227 30.283453 8.087064 0.000085 -0.000073 -0.000013 df C 32.046953 26.455222 18.552655 0.000185 0.000029 0.000049 df C 20.990185 23.437516 22.936236 0.000157 -0.000101 0.000004 df C 30.948959 19.696975 21.341481 -0.000110 -0.000261 -0.000376 df C 28.810047 8.433514 16.630219 -0.000275 0.000014 0.000191 df C 27.496780 10.265920 5.282523 -0.000042 0.000002 -0.000354 df C 33.285091 20.097142 9.948824 -0.000327 -0.000019 -0.000190 df C 17.538574 14.085700 3.546853 0.000331 -0.000023 0.000086 df C 23.866275 4.524213 8.092690 0.000045 -0.000166 -0.000063 df C 18.700296 3.722656 18.410022 0.000388 0.000088 0.000067 df C 21.696008 14.770052 22.936717 -0.000077 -0.000052 0.000089 df H 6.265504 14.374467 4.030393 -0.000118 -0.000023 0.000011 df H 9.149611 16.169267 4.172799 -0.000025 0.000012 -0.000104 df H 6.218256 17.623345 5.017466 -0.000029 0.000174 -0.000053 df H 12.165519 6.529409 11.645039 0.000087 -0.000071 -0.000083 df H 14.496308 4.636361 10.075653 0.000031 0.000015 -0.000048 df H 11.301028 4.692394 8.916649 0.000065 -0.000106 0.000046 df H 3.504226 14.031726 17.087946 -0.000024 -0.000130 0.000012 df H 5.537259 14.721202 14.450938 -0.000036 0.000093 -0.000049 df H 3.990033 17.248640 16.093499 0.000122 0.000053 0.000075 df H 14.941871 6.580802 21.332876 0.000057 -0.000228 0.000153 df H 11.764649 7.360429 22.241564 -0.000248 -0.000107 -0.000009 df H 14.150401 9.776461 22.108335 -0.000020 0.000049 -0.000086 df H 5.595772 26.679152 20.403462 0.000105 -0.000112 0.000011 df H 3.988915 27.131151 17.453790 0.000019 0.000122 0.000006 df H 7.305186 27.805964 17.684332 -0.000050 0.000209 0.000021 df H 4.295323 20.009005 8.572765 -0.000038 0.000036 -0.000013 df H 3.882973 21.946795 5.802391 0.000106 -0.000044 -0.000000 df H 2.332551 22.771709 8.705015 0.000031 -0.000114 0.000073 df H 14.332667 23.434235 2.042482 -0.000015 0.000181 0.000082 df H 17.192124 21.700341 2.664209 0.000029 -0.000062 0.000072 df H 16.029661 23.908594 4.944237 -0.000089 -0.000023 -0.000064 df H 15.584241 17.861512 23.693691 -0.000057 -0.000114 0.000035 df H 13.243002 17.043973 21.401982 0.000105 -0.000099 -0.000024 df H 12.306924 18.513442 24.319162 -0.000078 -0.000017 0.000011 df H 13.350022 27.344153 22.207989 0.000047 0.000217 0.000003 df H 10.178912 28.215942 21.418610 -0.000127 -0.000010 0.000063 df H 12.394943 30.595094 22.404503 0.000142 0.000046 0.000081 df H 22.089301 32.583649 14.792956 0.000048 0.000187 -0.000009 df H 24.991686 32.561965 16.547788 0.000075 -0.000241 0.000129 df H 22.437018 34.589318 17.516571 -0.000007 -0.000123 -0.000074 df H 21.413554 32.187453 4.200776 0.000357 -0.000066 0.000171 df H 21.465586 28.791561 4.333517 -0.000268 0.000153 0.000078 df H 24.212953 30.559254 5.205269 0.000208 0.000202 -0.000135 df H 8.749082 29.971459 10.012210 -0.000227 -0.000071 0.000045 df H 10.594718 32.681031 9.098880 0.000158 0.000079 -0.000046 df H 11.518081 30.805051 11.779894 -0.000070 -0.000001 0.000142 df H 25.107949 20.794661 2.085369 -0.000060 0.000184 -0.000021 df H 22.193402 19.149476 2.669874 0.000072 0.000014 -0.000200 df H 24.683854 19.016376 4.953729 -0.000047 -0.000040 0.000189 df H 29.170076 30.442966 6.024279 -0.000053 0.000051 -0.000129 df H 30.571597 31.328089 8.983920 -0.000104 -0.000003 0.000105 df H 27.204696 31.031447 8.742297 0.000005 0.000196 0.000024 df H 33.406653 27.769021 17.703180 -0.000063 -0.000263 0.000093 df H 32.397146 24.536557 17.859611 -0.000088 0.000092 -0.000051 df H 32.205964 26.528655 20.618931 -0.000001 -0.000007 -0.000039 df H 19.621324 22.130136 23.781171 0.000084 -0.000026 0.000059 df H 20.047479 24.575206 21.486646 -0.000066 0.000046 -0.000016 df H 21.801404 24.669273 24.393071 -0.000025 0.000132 -0.000104 df H 31.451210 21.706042 21.394420 0.000014 -0.000072 0.000071 df H 32.383235 18.584425 22.344903 0.000042 0.000131 -0.000059 df H 29.093706 19.425910 22.215099 0.000105 0.000110 0.000024 df H 29.119125 9.267002 14.760320 0.000072 0.000017 -0.000156 df H 27.572427 6.775377 16.469110 -0.000224 -0.000256 -0.000013 df H 30.620858 7.891678 17.484948 0.000178 0.000086 0.000127 df H 26.598607 8.400649 5.239889 0.000102 -0.000077 -0.000015 df H 29.319483 10.198638 4.294898 0.000008 0.000129 -0.000134 df H 26.254015 11.657802 4.390429 0.000165 -0.000036 0.000186 df H 33.492579 22.152191 10.143799 -0.000053 0.000336 0.000041 df H 34.988317 19.283316 9.087732 0.000179 -0.000178 -0.000138 df H 32.944804 19.243652 11.804586 0.000021 -0.000190 0.000216 df H 17.356848 12.685915 2.028014 -0.000294 -0.000011 0.000022 df H 17.354323 16.002405 2.779071 -0.000088 0.000083 0.000014 df H 16.067434 13.782290 4.970663 -0.000157 -0.000014 -0.000148 df H 24.040076 4.389493 6.030671 0.000163 0.000116 0.000005 df H 23.982847 2.630204 8.929842 0.000089 -0.000034 0.000047 df H 25.357668 5.731607 8.870236 -0.000121 0.000004 0.000035 df H 18.614396 3.562543 20.476024 -0.000242 -0.000004 0.000100 df H 19.169138 1.878066 17.584564 -0.000089 -0.000092 -0.000075 df H 16.887311 4.385314 17.659543 -0.000060 0.000052 0.000014 df H 23.174845 15.002368 21.508140 -0.000027 0.000072 -0.000028 df H 22.332154 13.472630 24.423038 0.000158 0.000036 0.000198 df H 21.236430 16.619736 23.754229 0.000007 0.000143 0.000093 df binding energy -20.8436068Ha -567.18364eV -13079.822kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5090977Ha Electrostatic = 3.4244494Ha Exchange-correlation = 7.3362732Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011541Ha ===================== Total DFT-D energy = -18979.0260169Ha Total Energy Binding E Time Iter Ef -18979.026017Ha -20.8436068Ha 372.6m 14 Df binding energy extrapolated to T=0K -20.8436068 Ha -567.18364 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 399 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.778568 11.110578 9.351073 2 S 7.487298 11.429047 11.387905 3 Au 8.370365 9.945643 4.638873 4 S 7.214245 10.545924 2.578705 5 Au 9.537855 12.843328 7.019768 6 Au 11.574711 14.084110 8.501578 7 Au 7.235600 13.392462 5.527765 8 Au 7.757484 8.175106 6.982072 9 Au 5.663110 9.328246 8.439332 10 Au 8.476124 5.904724 5.513826 11 Au 12.349568 11.923417 7.027132 12 Au 14.441275 10.746494 8.409915 13 Au 11.625989 14.222509 5.660976 14 Au 14.311304 10.717675 5.560581 15 Au 7.151376 11.084129 6.983021 16 S 3.958999 8.322886 9.823133 17 S 16.205316 10.349238 4.113741 18 Au 12.682667 8.980576 7.033186 19 Au 11.537367 10.464507 9.370062 20 S 12.469239 11.398617 11.422903 21 Au 10.770000 11.445800 4.664179 22 S 11.867819 12.210851 2.630357 23 Au 12.726600 6.591622 8.500275 24 S 11.151434 16.285564 4.507390 25 S 11.546597 16.009740 9.959157 26 Au 10.474940 7.001898 7.011286 27 S 14.409619 5.641554 9.940259 28 Au 12.832622 6.485544 5.654709 29 S 14.886109 5.866112 4.553312 30 S 16.384793 9.879452 9.536883 31 Au 8.392615 5.761045 8.359428 32 S 6.666372 4.502562 9.479845 33 S 7.234520 4.437329 4.047967 34 S 6.596192 15.214900 4.079648 35 Au 9.594936 8.395363 9.354038 36 S 9.941991 7.132647 11.407062 37 Au 10.876143 8.605580 4.655085 38 S 10.961178 7.300508 2.598774 39 Au 7.109839 13.477183 8.373520 40 Au 5.541516 9.309297 5.590039 41 S 4.025627 7.849743 4.422065 42 S 6.891855 15.565279 9.554056 43 Au 5.299040 6.410454 9.584638 44 Au 5.618319 6.127530 4.298718 45 Au 9.225193 15.814847 9.668082 46 Au 8.863684 15.773470 4.354056 47 Au 15.425464 7.740342 9.658771 48 Au 15.555139 8.108386 4.394750 49 Au 10.934662 5.248067 3.752450 50 S 10.964875 3.073027 4.665741 51 Au 11.056991 3.335542 6.993705 52 Au 10.619260 5.204779 10.243411 53 S 11.253886 3.132286 9.318689 54 Au 13.669728 13.166586 3.800743 55 S 15.549488 14.251636 4.720519 56 Au 15.227492 14.258664 7.043238 57 Au 13.809231 12.955951 10.274906 58 S 15.269251 14.566444 9.365878 59 Au 5.460558 11.610905 3.726365 60 S 3.560379 12.678220 4.622246 61 Au 3.688854 12.401030 6.945038 62 Au 5.485785 11.810705 10.206420 63 S 3.380310 12.306942 9.266208 64 Au 9.990782 9.994971 7.002730 65 C 3.863341 8.391261 2.670566 66 C 6.775020 3.071650 5.193677 67 C 2.575031 8.138410 8.622891 68 C 7.122363 4.247463 11.243860 69 C 3.057726 14.060666 9.705289 70 C 2.137278 11.609752 4.164836 71 C 8.194708 11.919425 1.855070 72 C 7.288062 9.747406 12.094228 73 C 6.435830 15.247661 11.306790 74 C 12.134568 17.335535 8.824573 75 C 11.716758 16.158280 2.761471 76 C 5.641480 16.281824 5.237098 77 C 12.568958 10.692217 1.872619 78 C 15.357372 16.025313 4.279490 79 C 16.958517 13.999501 9.817642 80 C 11.107528 12.402599 12.137333 81 C 16.377484 10.423190 11.293426 82 C 15.245620 4.462823 8.800333 83 C 14.550670 5.432491 2.795391 84 C 17.613712 10.634950 5.264691 85 C 9.281014 7.453831 1.876914 86 C 12.629489 2.394110 4.282467 87 C 9.895771 1.969945 9.742164 88 C 11.481033 7.815975 12.137588 89 H 3.315562 7.606640 2.132792 90 H 4.841765 8.556408 2.208150 91 H 3.290559 9.325872 2.655129 92 H 6.437715 3.455214 6.162289 93 H 7.671116 2.453457 5.331806 94 H 5.980247 2.483108 4.718488 95 H 1.854357 7.425270 9.042551 96 H 2.930191 7.790124 7.647107 97 H 2.111434 9.127587 8.516313 98 H 7.906898 3.482411 11.288872 99 H 6.225584 3.894971 11.769729 100 H 7.488070 5.173480 11.699227 101 H 2.961155 14.117999 10.797047 102 H 2.110843 14.357187 9.236148 103 H 3.865738 14.714282 9.358146 104 H 2.272987 10.588309 4.536512 105 H 2.054781 11.613744 3.070493 106 H 1.234333 12.050270 4.606495 107 H 7.584521 12.400863 1.080835 108 H 9.097680 11.483326 1.409839 109 H 8.482531 12.651883 2.616378 110 H 8.246825 9.451905 12.538161 111 H 7.007895 9.019282 11.325441 112 H 6.512544 9.796891 12.869146 113 H 7.064528 14.469903 11.751962 114 H 5.386449 14.931233 11.334240 115 H 6.559121 16.190226 11.855952 116 H 11.689155 17.242524 7.828095 117 H 13.225030 17.231050 8.756713 118 H 11.873158 18.303879 9.269370 119 H 11.331565 17.032867 2.222955 120 H 11.359099 15.235838 2.293198 121 H 12.812943 16.171261 2.754510 122 H 4.629815 15.860213 5.298234 123 H 5.606484 17.294057 4.814920 124 H 6.095106 16.301331 6.233651 125 H 13.286554 11.004061 1.103530 126 H 11.744242 10.133466 1.412837 127 H 13.062133 10.063033 2.621401 128 H 15.436140 16.109724 3.187911 129 H 16.177793 16.578111 4.754086 130 H 14.396105 16.421135 4.626224 131 H 17.678040 14.694733 9.368119 132 H 17.143831 12.984187 9.450899 133 H 17.042662 14.038360 10.911069 134 H 10.383157 11.710763 12.584454 135 H 10.608669 13.004639 11.370243 136 H 11.536806 13.054417 12.908257 137 H 16.643264 11.486343 11.321439 138 H 17.136470 9.834454 11.824413 139 H 15.395726 10.279749 11.755724 140 H 15.409177 4.903886 7.810825 141 H 14.590700 3.585375 8.715078 142 H 16.203860 4.176096 9.252636 143 H 14.075376 4.445432 2.772830 144 H 15.515202 5.396887 2.272762 145 H 13.893026 6.169043 2.323315 146 H 17.723510 11.722435 5.367867 147 H 18.515020 10.204292 4.809021 148 H 17.433639 10.183302 6.246718 149 H 9.184848 6.713097 1.073179 150 H 9.183512 8.468108 1.470621 151 H 8.502520 7.293274 2.630362 152 H 12.721460 2.322820 3.191293 153 H 12.691176 1.391844 4.725469 154 H 13.418700 3.033036 4.693927 155 H 9.850314 1.885217 10.835445 156 H 10.143871 0.993830 9.305350 157 H 8.936380 2.320608 9.345028 158 H 12.263600 7.938911 11.381618 159 H 11.817667 7.129409 12.924115 160 H 11.237835 8.794786 12.570197 ---------------------------------------------------------------------- Energy is -20.843606821 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.653 4.544 Dihedral: 7 39 9 40 -5.131 -5.496 Dihedral: 40 9 31 10 5.262 5.258 Dihedral: 10 31 23 28 -5.018 -5.341 Dihedral: 28 23 12 14 4.978 4.829 Dihedral: 14 12 6 13 -4.959 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 399 -18979.0260169 -0.0000167 0.000393 0.008186 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624895Ha -20.4424851Ha 1.48E-02 372.7m 1 Ef -18978.617882Ha -20.4354724Ha 1.15E-02 372.7m 2 Ef -18978.625715Ha -20.4433053Ha 2.53E-03 372.8m 3 Ef -18978.625000Ha -20.4425904Ha 1.23E-03 372.8m 4 Ef -18978.624894Ha -20.4424840Ha 8.42E-04 372.8m 5 Ef -18978.624856Ha -20.4424461Ha 5.85E-04 372.9m 6 Ef -18978.624854Ha -20.4424435Ha 9.16E-05 372.9m 7 Ef -18978.624875Ha -20.4424647Ha 3.88E-05 373.0m 8 Ef -18978.624879Ha -20.4424690Ha 1.83E-05 373.0m 9 Ef -18978.624880Ha -20.4424704Ha 1.06E-05 373.1m 10 Ef -18978.624882Ha -20.4424719Ha 4.79E-06 373.1m 11 Ef -18978.624883Ha -20.4424727Ha 2.20E-06 373.2m 12 Ef -18978.624883Ha -20.4424732Ha 9.33E-07 373.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16992Ha -4.624eV Energy of Lowest Unoccupied Molecular Orbital: -0.11780Ha -3.205eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.589344 20.997760 17.670619 -0.000091 -0.000081 0.000103 df S 14.147633 21.596826 21.520479 0.000237 -0.000271 -0.000004 df Au 15.817028 18.793584 8.765901 -0.000122 -0.000032 -0.000237 df S 13.633212 19.929175 4.872391 -0.000011 -0.000092 0.000193 df Au 18.023125 24.271459 13.264360 0.000034 0.000212 -0.000011 df Au 21.873803 26.616865 16.062920 -0.000306 -0.000069 -0.000007 df Au 13.671414 25.307976 10.446701 0.000971 -0.000032 0.000139 df Au 14.659389 15.448797 13.195953 0.000021 -0.000056 0.000033 df Au 10.700713 17.627704 15.947380 0.001119 -0.000264 0.000027 df Au 16.017757 11.157653 10.420750 -0.000419 0.000940 0.000297 df Au 23.336557 22.532138 13.278578 0.000243 -0.000089 0.000009 df Au 27.288137 20.308740 15.893143 0.000297 0.000676 0.000061 df Au 21.972237 26.876220 10.696129 0.000663 0.000259 0.000039 df Au 27.044142 20.252090 10.508804 -0.000246 -0.000704 -0.000031 df Au 13.514293 20.946300 13.195093 -0.000031 0.000116 0.000042 df S 7.480931 15.726509 18.562176 -0.000081 0.000047 0.000112 df S 30.624862 19.553236 7.777745 0.000078 0.000073 0.000152 df Au 23.964811 16.971014 13.291310 -0.000162 0.000405 0.000178 df Au 21.801677 19.775366 17.707282 -0.000173 -0.000171 -0.000128 df S 23.563630 21.540829 21.585292 -0.000032 0.000062 0.000321 df Au 20.351750 21.629963 8.813476 -0.000286 -0.000080 -0.000148 df S 22.427930 23.075502 4.971183 -0.000055 0.000234 -0.000114 df Au 24.049531 12.456842 16.062943 0.000469 0.000470 0.000145 df S 21.075541 30.776186 8.518281 -0.000027 -0.000197 -0.000192 df S 21.819213 30.255221 18.815669 0.000045 0.000133 0.000012 df Au 19.794335 13.230942 13.250504 -0.000337 -0.000049 0.000129 df S 27.232543 10.660117 18.782483 0.000083 0.000006 -0.000035 df Au 24.251314 12.255535 10.685692 -0.000003 -0.000710 0.000025 df S 28.129483 11.080992 8.604439 -0.000038 0.000095 0.000329 df S 30.961433 18.671176 18.022477 -0.000096 0.000146 0.000095 df Au 15.858232 10.886483 15.797946 0.000144 -0.000846 -0.000034 df S 12.596300 8.505843 17.914720 0.000044 -0.000101 -0.000130 df S 13.670192 8.386165 7.650640 0.000039 -0.000073 -0.000219 df S 12.467999 28.755798 7.710621 -0.000148 -0.000110 -0.000066 df Au 18.130445 15.865638 17.676244 0.000037 0.000040 -0.000258 df S 18.787171 13.478986 21.554879 0.000194 0.000014 -0.000093 df Au 20.553136 16.262573 8.798056 0.000180 -0.000143 -0.000161 df S 20.713634 13.797818 4.910602 -0.000186 0.000195 -0.000082 df Au 13.433125 25.468464 15.822665 -0.000933 0.000102 -0.000166 df Au 10.471923 17.591073 10.563876 -0.001035 0.000271 0.000229 df S 7.605274 14.834189 8.355242 0.000214 0.000140 0.000197 df S 13.021994 29.414054 18.055079 -0.000153 -0.000296 0.000006 df Au 10.014972 12.114075 18.113163 -0.000195 0.000147 0.000030 df Au 10.615924 11.579465 8.123328 0.000035 -0.000095 -0.000000 df Au 17.432712 29.884503 18.268756 0.000063 -0.000135 -0.000047 df Au 16.752464 29.809796 8.227969 -0.000190 0.000116 0.000087 df Au 29.149712 14.627370 18.251519 0.000158 0.000170 0.000085 df Au 29.395659 15.319762 8.305828 -0.000138 0.000052 0.000152 df Au 20.663752 9.918262 7.091047 0.000097 -0.000203 0.000157 df S 20.719166 5.808877 8.816666 -0.000125 0.000123 0.000016 df Au 20.896417 6.303582 13.215721 0.000001 -0.000191 -0.000030 df Au 20.069347 9.834717 19.357495 0.000107 -0.000031 -0.000271 df S 21.268456 5.918719 17.609618 -0.000067 0.000032 0.000047 df Au 25.833668 24.879467 7.181788 -0.000183 0.000072 0.000016 df S 29.386392 26.929174 8.920677 -0.000039 -0.000024 -0.000035 df Au 28.775501 26.945642 13.309804 0.000015 -0.000052 0.000299 df Au 26.094385 24.485249 19.416598 -0.000030 -0.000016 -0.000015 df S 28.851969 27.529671 17.698341 -0.000260 -0.000128 -0.000299 df Au 10.319592 21.942168 7.043384 -0.000029 0.000128 -0.000095 df S 6.729508 23.959466 8.736630 0.000080 -0.000080 -0.000173 df Au 6.969420 23.433173 13.125646 0.000017 -0.000055 -0.000195 df Au 10.363778 22.316628 19.288448 0.000066 -0.000069 0.000012 df S 6.384756 23.254847 17.512707 -0.000001 0.000203 -0.000039 df Au 18.878645 18.888207 13.233143 0.000002 -0.000035 -0.000022 df C 7.302677 15.858156 5.046546 -0.000062 0.000006 0.000150 df C 12.799414 5.806415 9.818279 0.000054 -0.000035 0.000168 df C 4.866693 15.375243 16.292857 -0.000054 -0.000126 -0.000228 df C 13.459097 8.026044 21.249354 -0.000080 0.000134 -0.000066 df C 5.775345 26.568513 18.342680 -0.000061 -0.000255 -0.000126 df C 4.039454 21.941651 7.870209 -0.000073 0.000174 0.000065 df C 15.485968 22.525254 3.504549 0.000185 0.000054 -0.000206 df C 13.772534 18.419671 22.855532 0.000001 0.000383 -0.000137 df C 12.161463 28.812601 21.367510 -0.000030 -0.000225 -0.000363 df C 22.928416 32.760126 16.671282 -0.000031 -0.000153 0.000056 df C 22.141657 30.533854 5.219046 -0.000087 -0.000259 0.000253 df C 10.665098 30.771659 9.900298 0.000070 -0.000146 0.000224 df C 23.751293 20.204836 3.539379 0.000105 0.000016 0.000064 df C 29.023908 30.280441 8.085003 0.000129 -0.000052 -0.000020 df C 32.045194 26.460168 18.553547 0.000221 0.000056 0.000048 df C 20.990025 23.435360 22.936877 0.000244 -0.000185 -0.000085 df C 30.948585 19.698005 21.342070 -0.000136 -0.000200 -0.000287 df C 28.812353 8.436666 16.625295 -0.000303 0.000038 0.000307 df C 27.498078 10.262367 5.281748 -0.000032 -0.000017 -0.000251 df C 33.285216 20.093414 9.954009 -0.000366 -0.000072 -0.000213 df C 17.538191 14.087535 3.546669 0.000281 0.000022 0.000117 df C 23.864109 4.524227 8.091261 0.000058 -0.000185 -0.000115 df C 18.702924 3.722438 18.410131 0.000361 0.000073 0.000073 df C 21.696388 14.770706 22.934963 0.000139 0.000024 0.000197 df H 6.271275 14.375514 4.025942 -0.000124 -0.000025 -0.000071 df H 9.152206 16.172817 4.174803 -0.000061 0.000001 -0.000137 df H 6.218436 17.622810 5.015958 0.000027 0.000074 -0.000066 df H 12.160393 6.534255 11.646919 0.000072 -0.000020 -0.000086 df H 14.492483 4.637914 10.081643 0.000101 -0.000042 -0.000056 df H 11.298045 4.694325 8.918856 0.000021 -0.000129 -0.000032 df H 3.504255 14.029543 17.088023 0.000001 -0.000114 0.000058 df H 5.540011 14.713818 14.451046 0.000022 0.000103 0.000014 df H 3.991918 17.244809 16.088139 0.000131 0.000093 0.000102 df H 14.942466 6.581110 21.334201 0.000082 -0.000210 0.000131 df H 11.764708 7.360084 22.243816 -0.000281 -0.000090 0.000011 df H 14.149960 9.776352 22.109177 -0.000015 0.000017 -0.000048 df H 5.594073 26.677179 20.405890 0.000114 -0.000111 0.000014 df H 3.985874 27.129138 17.456727 0.000044 0.000122 0.000008 df H 7.302253 27.802830 17.685657 -0.000087 0.000136 0.000018 df H 4.294202 20.010821 8.571807 -0.000086 0.000013 0.000001 df H 3.885153 21.950232 5.802105 0.000128 -0.000043 -0.000001 df H 2.332644 22.773675 8.704350 0.000001 -0.000164 0.000088 df H 14.331871 23.435081 2.041972 -0.000074 0.000204 0.000026 df H 17.191470 21.700088 2.662398 0.000025 -0.000117 0.000065 df H 16.030386 23.909062 4.943624 -0.000091 0.000022 0.000001 df H 15.585034 17.862119 23.693328 -0.000042 -0.000068 0.000000 df H 13.241808 17.043326 21.403619 0.000085 -0.000083 -0.000016 df H 12.307589 18.514540 24.320156 -0.000074 0.000035 -0.000062 df H 13.350186 27.343563 22.209041 0.000059 0.000248 0.000041 df H 10.178100 28.215229 21.420579 -0.000195 0.000038 0.000102 df H 12.393854 30.593891 22.405523 0.000109 0.000065 0.000110 df H 22.088843 32.582938 14.786762 0.000014 0.000176 -0.000205 df H 24.989929 32.565890 16.543917 0.000221 -0.000215 0.000092 df H 22.431895 34.590394 17.510889 -0.000033 0.000031 0.000020 df H 21.410145 32.183992 4.198759 0.000275 0.000040 0.000066 df H 21.468492 28.788370 4.336409 -0.000229 0.000123 0.000061 df H 24.213193 30.560730 5.203183 0.000219 0.000142 -0.000175 df H 8.753945 29.974824 10.017199 -0.000097 0.000038 0.000023 df H 10.596498 32.683444 9.101781 0.000088 -0.000138 -0.000024 df H 11.523819 30.807933 11.782008 -0.000175 -0.000060 -0.000070 df H 25.108253 20.792860 2.086306 -0.000048 0.000168 -0.000020 df H 22.191347 19.150701 2.669896 -0.000087 -0.000010 -0.000287 df H 24.682443 19.015886 4.955172 0.000015 -0.000021 0.000262 df H 29.174522 30.439498 6.022403 -0.000016 0.000082 -0.000094 df H 30.573507 31.325310 8.982069 -0.000199 -0.000062 0.000034 df H 27.207174 31.028886 8.739164 0.000005 0.000200 0.000046 df H 33.405236 27.774792 17.706219 -0.000036 -0.000326 0.000154 df H 32.398495 24.541843 17.860927 -0.000003 0.000079 -0.000032 df H 32.202532 26.533306 20.619724 0.000009 -0.000005 -0.000128 df H 19.621074 22.126465 23.779706 0.000040 -0.000070 0.000060 df H 20.047157 24.574780 21.488732 -0.000062 0.000055 -0.000001 df H 21.800195 24.666106 24.395493 -0.000005 0.000198 -0.000066 df H 31.451570 21.706724 21.395453 0.000015 -0.000120 0.000070 df H 32.382868 18.584454 22.344015 0.000011 0.000142 -0.000113 df H 29.093669 19.426687 22.215777 0.000170 0.000100 -0.000022 df H 29.120969 9.273826 14.756882 0.000056 0.000067 -0.000175 df H 27.575506 6.778359 16.460924 -0.000186 -0.000246 -0.000010 df H 30.623265 7.893389 17.478633 0.000138 0.000077 0.000107 df H 26.597989 8.398242 5.237454 0.000148 -0.000005 -0.000065 df H 29.321329 10.192149 4.294813 0.000051 0.000057 -0.000221 df H 26.257211 11.655160 4.388092 0.000120 -0.000040 0.000151 df H 33.490245 22.148946 10.148921 -0.000103 0.000418 0.000018 df H 34.989971 19.280934 9.093951 0.000277 -0.000225 -0.000144 df H 32.944849 19.239699 11.809798 0.000036 -0.000205 0.000259 df H 17.358111 12.687569 2.027113 -0.000239 -0.000155 -0.000095 df H 17.354483 16.005005 2.779720 -0.000045 0.000226 -0.000017 df H 16.067427 13.782918 4.971093 -0.000214 -0.000042 -0.000022 df H 24.037505 4.387695 6.029329 0.000187 0.000097 0.000005 df H 23.978560 2.630952 8.930014 0.000032 0.000013 0.000051 df H 25.356680 5.731038 8.867917 -0.000076 0.000040 0.000059 df H 18.618305 3.561976 20.475925 -0.000218 0.000026 0.000025 df H 19.171934 1.878620 17.583709 -0.000074 0.000004 -0.000062 df H 16.889899 4.385345 17.660810 0.000043 0.000041 0.000048 df H 23.175071 15.002125 21.506541 -0.000090 0.000061 0.000047 df H 22.331734 13.474278 24.421824 0.000103 0.000140 0.000093 df H 21.236084 16.620193 23.751127 0.000009 -0.000024 0.000016 df binding energy -20.8436240Ha -567.18411eV -13079.833kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5086943Ha Electrostatic = 3.4243347Ha Exchange-correlation = 7.3359640Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011508Ha ===================== Total DFT-D energy = -18979.0260341Ha Total Energy Binding E Time Iter Ef -18979.026034Ha -20.8436240Ha 373.5m 14 Df binding energy extrapolated to T=0K -20.8436240 Ha -567.18411 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 400 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.778703 11.111536 9.350889 2 S 7.486605 11.428548 11.388147 3 Au 8.370011 9.945137 4.638715 4 S 7.214385 10.546065 2.578358 5 Au 9.537427 12.843903 7.019197 6 Au 11.575118 14.085038 8.500131 7 Au 7.234600 13.392404 5.528156 8 Au 7.757415 8.175151 6.982998 9 Au 5.662574 9.328179 8.438990 10 Au 8.476232 5.904376 5.514423 11 Au 12.349174 11.923494 7.026721 12 Au 14.440260 10.746923 8.410289 13 Au 11.627207 14.222283 5.660148 14 Au 14.311144 10.716944 5.561019 15 Au 7.151456 11.084305 6.982542 16 S 3.958738 8.322110 9.822680 17 S 16.205979 10.347127 4.115806 18 Au 12.681632 8.980674 7.033458 19 Au 11.536950 10.464673 9.370290 20 S 12.469336 11.398916 11.422445 21 Au 10.769682 11.446084 4.663891 22 S 11.868350 12.211030 2.630637 23 Au 12.726464 6.591877 8.500143 24 S 11.152696 16.286056 4.507680 25 S 11.546230 16.010374 9.956823 26 Au 10.474711 7.001513 7.011865 27 S 14.410841 5.641091 9.939262 28 Au 12.833243 6.485350 5.654625 29 S 14.885482 5.863808 4.553273 30 S 16.384085 9.880361 9.537084 31 Au 8.391815 5.760879 8.359913 32 S 6.665675 4.501098 9.480062 33 S 7.233954 4.437767 4.048545 34 S 6.597781 15.216913 4.080285 35 Au 9.594218 8.395734 9.353865 36 S 9.941743 7.132772 11.406351 37 Au 10.876251 8.605783 4.655731 38 S 10.961183 7.301491 2.598579 39 Au 7.108504 13.477331 8.372994 40 Au 5.541503 9.308795 5.590162 41 S 4.024538 7.849915 4.421404 42 S 6.890942 15.565247 9.554336 43 Au 5.299695 6.410492 9.585073 44 Au 5.617705 6.127589 4.298680 45 Au 9.224994 15.814198 9.667409 46 Au 8.865022 15.774665 4.354054 47 Au 15.425363 7.740471 9.658288 48 Au 15.555513 8.106869 4.395255 49 Au 10.934787 5.248518 3.752420 50 S 10.964110 3.073926 4.665579 51 Au 11.057907 3.335712 6.993458 52 Au 10.620241 5.204308 10.243545 53 S 11.254782 3.132051 9.318608 54 Au 13.670589 13.165647 3.800439 55 S 15.550609 14.250305 4.720619 56 Au 15.227339 14.259020 7.043245 57 Au 13.808554 12.957036 10.274821 58 S 15.267805 14.568075 9.365558 59 Au 5.460893 11.611295 3.727198 60 S 3.561102 12.678803 4.623225 61 Au 3.688058 12.400301 6.945793 62 Au 5.484275 11.809451 10.207007 63 S 3.378667 12.305935 9.267326 64 Au 9.990149 9.995209 7.002678 65 C 3.864410 8.391775 2.670517 66 C 6.773158 3.072622 5.195610 67 C 2.575343 8.136228 8.621809 68 C 7.122248 4.247200 11.244674 69 C 3.056181 14.059451 9.706528 70 C 2.137587 11.611021 4.164735 71 C 8.194821 11.919851 1.854527 72 C 7.288111 9.747270 12.094627 73 C 6.435569 15.246972 11.307200 74 C 12.133195 17.335912 8.822062 75 C 11.716860 16.157820 2.761800 76 C 5.643727 16.283661 5.239012 77 C 12.568643 10.691939 1.872959 78 C 15.358791 16.023719 4.278399 79 C 16.957586 14.002118 9.818114 80 C 11.107443 12.401458 12.137673 81 C 16.377286 10.423735 11.293737 82 C 15.246841 4.464492 8.797727 83 C 14.551356 5.430611 2.794981 84 C 17.613778 10.632977 5.267435 85 C 9.280811 7.454803 1.876816 86 C 12.628343 2.394118 4.281711 87 C 9.897161 1.969829 9.742222 88 C 11.481234 7.816321 12.136660 89 H 3.318616 7.607194 2.130437 90 H 4.843139 8.558286 2.209211 91 H 3.290654 9.325590 2.654331 92 H 6.435003 3.457779 6.163284 93 H 7.669092 2.454278 5.334976 94 H 5.978668 2.484130 4.719655 95 H 1.854372 7.424115 9.042592 96 H 2.931648 7.786217 7.647164 97 H 2.112432 9.125560 8.513476 98 H 7.907213 3.482573 11.289573 99 H 6.225615 3.894789 11.770921 100 H 7.487836 5.173423 11.699672 101 H 2.960256 14.116955 10.798332 102 H 2.109234 14.356122 9.237702 103 H 3.864186 14.712624 9.358847 104 H 2.272394 10.589270 4.536005 105 H 2.055934 11.615563 3.070342 106 H 1.234382 12.051310 4.606144 107 H 7.584100 12.401311 1.080565 108 H 9.097334 11.483192 1.408880 109 H 8.482915 12.652131 2.616053 110 H 8.247245 9.452226 12.537969 111 H 7.007263 9.018940 11.326308 112 H 6.512896 9.797473 12.869672 113 H 7.064614 14.469590 11.752519 114 H 5.386018 14.930856 11.335282 115 H 6.558545 16.189590 11.856492 116 H 11.688913 17.242148 7.824818 117 H 13.224101 17.233127 8.754664 118 H 11.870448 18.304448 9.266363 119 H 11.329761 17.031035 2.221887 120 H 11.360636 15.234149 2.294729 121 H 12.813070 16.172042 2.753406 122 H 4.632388 15.861994 5.300873 123 H 5.607425 17.295334 4.816455 124 H 6.098142 16.302856 6.234770 125 H 13.286715 11.003108 1.104026 126 H 11.743155 10.134115 1.412848 127 H 13.061386 10.062773 2.622164 128 H 15.438492 16.107889 3.186918 129 H 16.178803 16.576640 4.753106 130 H 14.397417 16.419779 4.624566 131 H 17.677290 14.697787 9.369728 132 H 17.144545 12.986984 9.451595 133 H 17.040846 14.040821 10.911488 134 H 10.383025 11.708821 12.583679 135 H 10.608498 13.004413 11.371347 136 H 11.536166 13.052741 12.909539 137 H 16.643454 11.486704 11.321986 138 H 17.136276 9.834470 11.823944 139 H 15.395707 10.280160 11.756083 140 H 15.410153 4.907498 7.809006 141 H 14.592329 3.586953 8.710746 142 H 16.205134 4.177001 9.249294 143 H 14.075050 4.444158 2.771541 144 H 15.516179 5.393453 2.272717 145 H 13.894718 6.167645 2.322078 146 H 17.722274 11.720718 5.370577 147 H 18.515895 10.203031 4.812312 148 H 17.433663 10.181210 6.249476 149 H 9.185517 6.713973 1.072702 150 H 9.183597 8.469484 1.470965 151 H 8.502516 7.293606 2.630589 152 H 12.720100 2.321868 3.190584 153 H 12.688908 1.392240 4.725560 154 H 13.418177 3.032734 4.692700 155 H 9.852383 1.884917 10.835393 156 H 10.145350 0.994123 9.304898 157 H 8.937750 2.320625 9.345698 158 H 12.263719 7.938783 11.380771 159 H 11.817445 7.130281 12.923472 160 H 11.237652 8.795027 12.568555 ---------------------------------------------------------------------- Energy is -20.843624018 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.634 4.544 Dihedral: 7 39 9 40 -5.128 -5.496 Dihedral: 40 9 31 10 5.271 5.258 Dihedral: 10 31 23 28 -5.023 -5.341 Dihedral: 28 23 12 14 4.971 4.829 Dihedral: 14 12 6 13 -4.959 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 400 -18979.0260341 -0.0000172 0.000418 0.008521 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624942Ha -20.4425321Ha 1.48E-02 373.6m 1 Ef -18978.617930Ha -20.4355197Ha 1.15E-02 373.6m 2 Ef -18978.625759Ha -20.4433486Ha 2.53E-03 373.7m 3 Ef -18978.625043Ha -20.4426334Ha 1.22E-03 373.7m 4 Ef -18978.624938Ha -20.4425275Ha 8.39E-04 373.8m 5 Ef -18978.624900Ha -20.4424903Ha 5.84E-04 373.8m 6 Ef -18978.624898Ha -20.4424880Ha 9.16E-05 373.9m 7 Ef -18978.624919Ha -20.4425093Ha 3.89E-05 373.9m 8 Ef -18978.624924Ha -20.4425135Ha 1.83E-05 374.0m 9 Ef -18978.624925Ha -20.4425150Ha 1.06E-05 374.0m 10 Ef -18978.624926Ha -20.4425164Ha 4.97E-06 374.1m 11 Ef -18978.624927Ha -20.4425172Ha 2.25E-06 374.1m 12 Ef -18978.624928Ha -20.4425178Ha 9.52E-07 374.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16992Ha -4.624eV Energy of Lowest Unoccupied Molecular Orbital: -0.11781Ha -3.206eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.589767 20.999859 17.669971 0.000013 -0.000074 0.000014 df S 14.146221 21.596764 21.520991 0.000214 -0.000299 0.000133 df Au 15.816914 18.793243 8.766124 -0.000103 -0.000060 -0.000171 df S 13.633231 19.929132 4.871742 0.000044 -0.000119 0.000108 df Au 18.022138 24.272147 13.263267 -0.000004 0.000179 -0.000022 df Au 21.873455 26.618562 16.060720 -0.000295 0.000010 0.000007 df Au 13.669435 25.307655 10.446801 0.000969 -0.000171 0.000275 df Au 14.659259 15.448732 13.197364 0.000015 -0.000023 0.000079 df Au 10.699466 17.627559 15.946894 0.001062 -0.000309 0.000041 df Au 16.018245 11.156820 10.421076 -0.000422 0.000868 0.000244 df Au 23.335421 22.532525 13.277924 0.000217 -0.000019 -0.000024 df Au 27.286239 20.309291 15.893398 0.000260 0.000680 0.000051 df Au 21.974273 26.875875 10.694797 0.000715 0.000206 0.000031 df Au 27.043710 20.251399 10.509215 -0.000239 -0.000697 -0.000061 df Au 13.514429 20.946623 13.194157 0.000039 0.000188 -0.000042 df S 7.481220 15.724799 18.562083 -0.000108 -0.000008 0.000040 df S 30.625569 19.549095 7.780778 -0.000013 -0.000002 0.000192 df Au 23.963300 16.970727 13.291252 -0.000194 0.000354 0.000162 df Au 21.800869 19.775745 17.707973 -0.000153 -0.000144 -0.000009 df S 23.564228 21.540716 21.583736 -0.000060 0.000055 0.000220 df Au 20.351892 21.630944 8.813137 -0.000221 -0.000066 -0.000170 df S 22.428377 23.076066 4.971583 -0.000013 0.000226 -0.000041 df Au 24.048906 12.457536 16.062745 0.000330 0.000547 0.000035 df S 21.077904 30.777758 8.519713 -0.000070 -0.000159 -0.000127 df S 21.818401 30.256081 18.812577 -0.000022 0.000116 -0.000077 df Au 19.794340 13.230376 13.251305 -0.000247 -0.000044 0.000148 df S 27.234718 10.659512 18.781108 0.000168 -0.000053 -0.000026 df Au 24.252027 12.255222 10.685716 0.000065 -0.000717 0.000026 df S 28.128624 11.076413 8.605088 -0.000171 -0.000080 0.000307 df S 30.960812 18.672760 18.021840 -0.000041 0.000176 0.000072 df Au 15.856783 10.885879 15.798662 0.000119 -0.000828 -0.000017 df S 12.594987 8.502557 17.914420 -0.000058 -0.000213 -0.000304 df S 13.669199 8.387484 7.651021 0.000065 0.000090 -0.000292 df S 12.471602 28.759620 7.710676 -0.000030 -0.000028 -0.000148 df Au 18.128942 15.866289 17.676473 0.000038 0.000021 -0.000212 df S 18.785811 13.479066 21.553724 0.000049 0.000077 -0.000116 df Au 20.552822 16.263735 8.799337 0.000160 -0.000062 -0.000088 df S 20.714611 13.799560 4.910469 -0.000115 0.000188 -0.000133 df Au 13.430280 25.469094 15.821626 -0.000941 0.000110 -0.000229 df Au 10.472089 17.590203 10.564066 -0.000962 0.000334 0.000278 df S 7.602763 14.834256 8.354337 0.000073 0.000179 -0.000014 df S 13.020661 29.415031 18.055095 -0.000200 -0.000175 -0.000074 df Au 10.017160 12.113804 18.113689 -0.000165 0.000223 0.000065 df Au 10.614655 11.579949 8.122687 0.000080 -0.000161 -0.000016 df Au 17.432238 29.883510 18.268135 0.000176 -0.000163 -0.000022 df Au 16.755333 29.812035 8.227485 -0.000184 0.000116 0.000004 df Au 29.149829 14.627318 18.250192 0.000121 0.000020 0.000038 df Au 29.396016 15.316754 8.306355 -0.000087 0.000288 0.000083 df Au 20.663755 9.919435 7.090795 0.000113 -0.000289 0.000203 df S 20.717242 5.810566 8.816354 -0.000114 0.000100 0.000011 df Au 20.897924 6.304720 13.215232 0.000051 -0.000194 -0.000083 df Au 20.071088 9.833872 19.358388 0.000189 -0.000084 -0.000233 df S 21.270763 5.918545 17.609324 -0.000181 -0.000072 0.000084 df Au 25.835361 24.877351 7.180949 -0.000235 0.000026 -0.000046 df S 29.388539 26.925907 8.921015 -0.000024 -0.000004 0.000017 df Au 28.775040 26.946141 13.309524 0.000024 -0.000057 0.000237 df Au 26.093025 24.487153 19.416107 -0.000057 -0.000023 0.000003 df S 28.849113 27.533231 17.698268 -0.000309 -0.000072 -0.000227 df Au 10.320310 21.942630 7.045340 -0.000101 0.000143 -0.000035 df S 6.731130 23.961208 8.738806 0.000150 -0.000025 -0.000148 df Au 6.968203 23.431789 13.127399 0.000024 -0.000077 -0.000282 df Au 10.360893 22.314181 19.289597 -0.000049 -0.000120 0.000004 df S 6.381646 23.252137 17.514886 0.000030 0.000252 0.000013 df Au 18.877565 18.888706 13.233119 -0.000043 -0.000047 -0.000055 df C 7.303618 15.859497 5.047229 -0.000052 0.000065 0.000375 df C 12.795825 5.808304 9.820029 0.000013 -0.000124 0.000300 df C 4.867502 15.371381 16.292831 -0.000113 -0.000124 -0.000250 df C 13.458874 8.024070 21.250049 -0.000046 0.000063 0.000070 df C 5.771343 26.565529 18.345543 -0.000069 -0.000151 -0.000088 df C 4.040051 21.945227 7.869621 -0.000077 0.000145 0.000031 df C 15.485756 22.525049 3.502952 0.000177 0.000109 -0.000177 df C 13.773359 18.419736 22.857288 0.000011 0.000201 -0.000068 df C 12.159992 28.812204 21.367788 0.000033 -0.000229 -0.000254 df C 22.925825 32.761105 16.668072 -0.000055 -0.000339 0.000175 df C 22.142906 30.534128 5.220330 -0.000015 -0.000151 0.000421 df C 10.669406 30.775254 9.901984 0.000015 0.000068 0.000404 df C 23.749368 20.204687 3.539429 0.000128 0.000040 0.000055 df C 29.027468 30.276596 8.082627 0.000111 -0.000006 -0.000040 df C 32.042937 26.466444 18.554946 0.000134 0.000044 0.000024 df C 20.990259 23.432403 22.938306 0.000242 -0.000165 -0.000140 df C 30.949243 19.700122 21.341926 -0.000087 -0.000033 -0.000112 df C 28.815090 8.439412 16.621484 -0.000195 0.000026 0.000253 df C 27.500112 10.257882 5.282546 0.000045 -0.000065 -0.000028 df C 33.285830 20.089492 9.957867 -0.000198 -0.000105 -0.000093 df C 17.538655 14.089848 3.545709 0.000067 0.000064 0.000087 df C 23.860546 4.523590 8.089534 0.000040 -0.000155 -0.000133 df C 18.706603 3.721663 18.410572 0.000206 0.000017 0.000056 df C 21.695597 14.771547 22.933468 0.000324 0.000103 0.000246 df H 6.276756 14.376645 4.022207 -0.000103 -0.000010 -0.000118 df H 9.153553 16.177594 4.177853 -0.000128 -0.000024 -0.000138 df H 6.216808 17.622061 5.016166 0.000104 -0.000056 -0.000051 df H 12.155069 6.538743 11.647015 0.000062 0.000031 -0.000094 df H 14.488401 4.639450 10.086038 0.000144 -0.000088 -0.000053 df H 11.295074 4.696252 8.919285 -0.000003 -0.000149 -0.000075 df H 3.504219 14.028045 17.090125 0.000038 -0.000078 0.000060 df H 5.542002 14.705955 14.453076 0.000067 0.000109 0.000084 df H 3.993987 17.240999 16.084046 0.000135 0.000081 0.000108 df H 14.943295 6.580534 21.334227 0.000057 -0.000123 0.000106 df H 11.764907 7.357932 22.244870 -0.000267 -0.000040 0.000003 df H 14.149201 9.774565 22.109945 -0.000005 -0.000014 0.000009 df H 5.591339 26.674327 20.408749 0.000116 -0.000108 -0.000014 df H 3.981336 27.125250 17.460332 0.000059 0.000093 0.000020 df H 7.297942 27.799051 17.687204 -0.000125 0.000028 0.000020 df H 4.292647 20.014074 8.571201 -0.000106 0.000001 0.000023 df H 3.887544 21.954672 5.801406 0.000125 -0.000031 -0.000004 df H 2.333012 22.778145 8.702614 -0.000028 -0.000172 0.000098 df H 14.331147 23.434031 2.040103 -0.000092 0.000182 -0.000029 df H 17.190537 21.698919 2.659886 0.000045 -0.000161 0.000017 df H 16.030869 23.909017 4.941808 -0.000085 0.000046 0.000058 df H 15.586565 17.863793 23.694271 -0.000049 -0.000018 -0.000023 df H 13.241507 17.043314 21.406179 0.000075 -0.000011 0.000011 df H 12.309017 18.516620 24.321980 -0.000043 0.000107 -0.000150 df H 13.348664 27.343432 22.209870 0.000048 0.000241 0.000073 df H 10.176591 28.214944 21.420455 -0.000198 0.000079 0.000122 df H 12.390811 30.593526 22.405530 0.000052 -0.000009 0.000048 df H 22.088098 32.581961 14.782532 0.000006 0.000143 -0.000329 df H 24.987901 32.570207 16.541162 0.000283 -0.000164 0.000047 df H 22.427017 34.591699 17.506660 -0.000031 0.000162 0.000092 df H 21.408017 32.181605 4.197323 0.000174 0.000125 -0.000029 df H 21.473232 28.785944 4.339614 -0.000179 0.000018 0.000007 df H 24.214262 30.562463 5.203443 0.000151 0.000029 -0.000181 df H 8.759197 29.977881 10.020871 0.000068 0.000161 0.000015 df H 10.597737 32.685953 9.102920 0.000013 -0.000369 0.000025 df H 11.529748 30.811268 11.782251 -0.000265 -0.000128 -0.000254 df H 25.107502 20.791207 2.087066 -0.000057 0.000128 0.000040 df H 22.188426 19.152151 2.669494 -0.000141 -0.000010 -0.000314 df H 24.679630 19.015425 4.955426 0.000036 0.000033 0.000252 df H 29.179853 30.434549 6.020264 0.000021 0.000100 -0.000024 df H 30.576964 31.321305 8.979517 -0.000239 -0.000115 -0.000030 df H 27.210610 31.025530 8.735500 0.000019 0.000161 0.000047 df H 33.402549 27.783313 17.709946 0.000028 -0.000290 0.000152 df H 32.400346 24.548647 17.862348 0.000079 0.000015 -0.000029 df H 32.198117 26.539071 20.621288 -0.000002 0.000006 -0.000141 df H 19.621482 22.121857 23.778945 0.000024 -0.000078 0.000067 df H 20.047411 24.573734 21.491933 -0.000019 0.000015 0.000043 df H 21.799690 24.661148 24.399104 -0.000018 0.000210 -0.000048 df H 31.452676 21.708487 21.394881 -0.000003 -0.000185 0.000058 df H 32.383397 18.585363 22.342372 -0.000020 0.000125 -0.000173 df H 29.094382 19.428497 22.215427 0.000184 0.000077 -0.000062 df H 29.122912 9.279736 14.754935 -0.000005 0.000040 -0.000013 df H 27.578783 6.781395 16.454487 -0.000103 -0.000152 0.000012 df H 30.625615 7.894749 17.473728 0.000005 0.000080 0.000047 df H 26.598248 8.394881 5.236691 0.000190 0.000090 -0.000115 df H 29.323918 10.184875 4.296404 0.000083 -0.000003 -0.000289 df H 26.260850 11.651104 4.386591 0.000036 -0.000014 0.000088 df H 33.488138 22.144894 10.153392 -0.000149 0.000312 -0.000016 df H 34.991563 19.279319 9.098343 0.000220 -0.000172 -0.000061 df H 32.945464 19.234995 11.812742 0.000064 -0.000132 0.000108 df H 17.360875 12.690326 2.025218 -0.000161 -0.000209 -0.000151 df H 17.355862 16.007911 2.779827 -0.000003 0.000274 -0.000031 df H 16.068423 13.784017 4.970488 -0.000196 -0.000046 0.000054 df H 24.032523 4.384417 6.027607 0.000193 0.000077 -0.000011 df H 23.972370 2.631226 8.930444 -0.000044 0.000046 0.000060 df H 25.354953 5.729611 8.864278 -0.000041 0.000081 0.000080 df H 18.624932 3.560511 20.476181 -0.000164 0.000061 -0.000054 df H 19.176436 1.879069 17.582641 -0.000024 0.000106 -0.000035 df H 16.893340 4.385173 17.663581 0.000185 0.000049 0.000101 df H 23.174304 15.002392 21.505349 -0.000138 0.000060 0.000109 df H 22.330069 13.475940 24.420961 0.000049 0.000208 0.000025 df H 21.234496 16.620808 23.748568 0.000013 -0.000163 -0.000044 df binding energy -20.8436390Ha -567.18452eV -13079.842kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.5025035Ha Electrostatic = 3.4181378Ha Exchange-correlation = 7.3359256Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4011212Ha ===================== Total DFT-D energy = -18979.0260490Ha Total Energy Binding E Time Iter Ef -18979.026049Ha -20.8436390Ha 374.4m 14 Df binding energy extrapolated to T=0K -20.8436390 Ha -567.18452 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 401 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.778926 11.112647 9.350546 2 S 7.485858 11.428515 11.388418 3 Au 8.369950 9.944956 4.638833 4 S 7.214395 10.546043 2.578015 5 Au 9.536905 12.844267 7.018618 6 Au 11.574934 14.085937 8.498967 7 Au 7.233553 13.392235 5.528209 8 Au 7.757346 8.175117 6.983744 9 Au 5.661913 9.328103 8.438733 10 Au 8.476490 5.903935 5.514596 11 Au 12.348573 11.923699 7.026375 12 Au 14.439256 10.747214 8.410424 13 Au 11.628285 14.222101 5.659443 14 Au 14.310915 10.716579 5.561237 15 Au 7.151528 11.084475 6.982047 16 S 3.958891 8.321205 9.822631 17 S 16.206353 10.344936 4.117410 18 Au 12.680832 8.980522 7.033428 19 Au 11.536523 10.464874 9.370656 20 S 12.469652 11.398856 11.421621 21 Au 10.769757 11.446602 4.663711 22 S 11.868586 12.211328 2.630849 23 Au 12.726133 6.592244 8.500038 24 S 11.153946 16.286888 4.508438 25 S 11.545801 16.010829 9.955187 26 Au 10.474714 7.001213 7.012289 27 S 14.411992 5.640771 9.938534 28 Au 12.833620 6.485184 5.654638 29 S 14.885027 5.861385 4.553616 30 S 16.383756 9.881199 9.536747 31 Au 8.391048 5.760559 8.360292 32 S 6.664980 4.499359 9.479903 33 S 7.233429 4.438465 4.048746 34 S 6.599687 15.218936 4.080314 35 Au 9.593423 8.396079 9.353987 36 S 9.941023 7.132814 11.405739 37 Au 10.876085 8.606398 4.656409 38 S 10.961700 7.302413 2.598508 39 Au 7.106998 13.477664 8.372444 40 Au 5.541591 9.308334 5.590263 41 S 4.023209 7.849950 4.420925 42 S 6.890237 15.565764 9.554345 43 Au 5.300853 6.410349 9.585351 44 Au 5.617033 6.127845 4.298341 45 Au 9.224743 15.813672 9.667080 46 Au 8.866540 15.775849 4.353798 47 Au 15.425425 7.740443 9.657586 48 Au 15.555702 8.105277 4.395534 49 Au 10.934788 5.249139 3.752287 50 S 10.963092 3.074819 4.665413 51 Au 11.058705 3.336314 6.993200 52 Au 10.621162 5.203861 10.244018 53 S 11.256003 3.131959 9.318453 54 Au 13.671484 13.164527 3.799994 55 S 15.551745 14.248577 4.720798 56 Au 15.227095 14.259284 7.043097 57 Au 13.807834 12.958043 10.274561 58 S 15.266293 14.569958 9.365520 59 Au 5.461273 11.611540 3.728233 60 S 3.561961 12.679725 4.624377 61 Au 3.687414 12.399569 6.946720 62 Au 5.482748 11.808156 10.207615 63 S 3.377021 12.304501 9.268478 64 Au 9.989577 9.995473 7.002665 65 C 3.864908 8.392484 2.670879 66 C 6.771259 3.073622 5.196536 67 C 2.575771 8.134184 8.621795 68 C 7.122129 4.246155 11.245042 69 C 3.054063 14.057873 9.708043 70 C 2.137903 11.612914 4.164424 71 C 8.194709 11.919743 1.853682 72 C 7.288548 9.747305 12.095556 73 C 6.434791 15.246762 11.307346 74 C 12.131824 17.336430 8.820364 75 C 11.717521 16.157965 2.762480 76 C 5.646007 16.285563 5.239904 77 C 12.567625 10.691860 1.872985 78 C 15.360675 16.021685 4.277142 79 C 16.956392 14.005439 9.818855 80 C 11.107567 12.399894 12.138429 81 C 16.377634 10.424856 11.293661 82 C 15.248289 4.465945 8.795711 83 C 14.552433 5.428237 2.795403 84 C 17.614103 10.630901 5.269476 85 C 9.281056 7.456027 1.876309 86 C 12.626457 2.393781 4.280797 87 C 9.899108 1.969419 9.742455 88 C 11.480816 7.816766 12.135869 89 H 3.321516 7.607793 2.128460 90 H 4.843852 8.560814 2.210824 91 H 3.289793 9.325193 2.654441 92 H 6.432186 3.460154 6.163335 93 H 7.666932 2.455091 5.337302 94 H 5.977096 2.485149 4.719882 95 H 1.854353 7.423322 9.043705 96 H 2.932701 7.782056 7.648238 97 H 2.113527 9.123544 8.511311 98 H 7.907651 3.482268 11.289587 99 H 6.225721 3.893650 11.771478 100 H 7.487435 5.172477 11.700079 101 H 2.958809 14.115446 10.799845 102 H 2.106832 14.354064 9.239610 103 H 3.861904 14.710624 9.359665 104 H 2.271571 10.590992 4.535684 105 H 2.057200 11.617912 3.069972 106 H 1.234577 12.053675 4.605225 107 H 7.583716 12.400755 1.079576 108 H 9.096840 11.482574 1.407551 109 H 8.483171 12.652107 2.615092 110 H 8.248055 9.453112 12.538468 111 H 7.007104 9.018934 11.327662 112 H 6.513651 9.798573 12.870638 113 H 7.063809 14.469521 11.752957 114 H 5.385220 14.930706 11.335216 115 H 6.556935 16.189397 11.856496 116 H 11.688518 17.241631 7.822579 117 H 13.223028 17.235411 8.753206 118 H 11.867866 18.305139 9.264126 119 H 11.328635 17.029772 2.221128 120 H 11.363145 15.232865 2.296425 121 H 12.813636 16.172959 2.753543 122 H 4.635168 15.863611 5.302817 123 H 5.608081 17.296661 4.817058 124 H 6.101280 16.304621 6.234899 125 H 13.286318 11.002233 1.104428 126 H 11.741610 10.134882 1.412636 127 H 13.059898 10.062530 2.622299 128 H 15.441313 16.105270 3.185787 129 H 16.180632 16.574521 4.751756 130 H 14.399234 16.418004 4.622627 131 H 17.675867 14.702296 9.371700 132 H 17.145525 12.990585 9.452347 133 H 17.038510 14.043871 10.912316 134 H 10.383241 11.706382 12.583276 135 H 10.608633 13.003860 11.373041 136 H 11.535899 13.050118 12.911450 137 H 16.644040 11.487637 11.321683 138 H 17.136556 9.834950 11.823074 139 H 15.396084 10.281118 11.755898 140 H 15.411181 4.910625 7.807975 141 H 14.594064 3.588560 8.707339 142 H 16.206378 4.177721 9.246699 143 H 14.075187 4.442380 2.771138 144 H 15.517549 5.389604 2.273559 145 H 13.896643 6.165499 2.321284 146 H 17.721159 11.718573 5.372944 147 H 18.516738 10.202176 4.814636 148 H 17.433989 10.178721 6.251034 149 H 9.186979 6.715432 1.071699 150 H 9.184327 8.471022 1.471021 151 H 8.503044 7.294188 2.630269 152 H 12.717463 2.320133 3.189672 153 H 12.685632 1.392385 4.725788 154 H 13.417263 3.031979 4.690774 155 H 9.855889 1.884141 10.835528 156 H 10.147733 0.994360 9.304333 157 H 8.939571 2.320534 9.347165 158 H 12.263314 7.938924 11.380141 159 H 11.816563 7.131160 12.923016 160 H 11.236811 8.795353 12.567201 ---------------------------------------------------------------------- Energy is -20.843638962 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.621 4.544 Dihedral: 7 39 9 40 -5.124 -5.496 Dihedral: 40 9 31 10 5.279 5.258 Dihedral: 10 31 23 28 -5.030 -5.341 Dihedral: 28 23 12 14 4.969 4.829 Dihedral: 14 12 6 13 -4.962 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 401 -18979.0260490 -0.0000149 0.000421 0.010491 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.624979Ha -20.4425692Ha 1.48E-02 374.5m 1 Ef -18978.617980Ha -20.4355695Ha 1.15E-02 374.5m 2 Ef -18978.625807Ha -20.4433969Ha 2.53E-03 374.6m 3 Ef -18978.625094Ha -20.4426837Ha 1.22E-03 374.6m 4 Ef -18978.624988Ha -20.4425776Ha 8.39E-04 374.7m 5 Ef -18978.624950Ha -20.4425404Ha 5.84E-04 374.7m 6 Ef -18978.624948Ha -20.4425380Ha 9.17E-05 374.8m 7 Ef -18978.624969Ha -20.4425593Ha 3.89E-05 374.8m 8 Ef -18978.624974Ha -20.4425636Ha 1.83E-05 374.9m 9 Ef -18978.624975Ha -20.4425650Ha 1.06E-05 374.9m 10 Ef -18978.624976Ha -20.4425664Ha 5.08E-06 375.0m 11 Ef -18978.624977Ha -20.4425673Ha 2.28E-06 375.0m 12 Ef -18978.624978Ha -20.4425678Ha 9.61E-07 375.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16992Ha -4.624eV Energy of Lowest Unoccupied Molecular Orbital: -0.11783Ha -3.206eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.589736 21.002040 17.669383 0.000100 -0.000057 -0.000075 df S 14.144561 21.597392 21.521451 0.000146 -0.000204 0.000183 df Au 15.816791 18.793921 8.766734 -0.000056 -0.000076 -0.000078 df S 13.632774 19.929548 4.871212 0.000061 -0.000093 0.000018 df Au 18.021112 24.272227 13.262319 0.000006 0.000126 -0.000024 df Au 21.872055 26.619850 16.058837 -0.000302 0.000046 0.000007 df Au 13.667496 25.306999 10.446238 0.000957 -0.000292 0.000344 df Au 14.659228 15.447898 13.198091 0.000013 0.000009 0.000105 df Au 10.698510 17.627045 15.946544 0.000991 -0.000347 0.000078 df Au 16.019207 11.155353 10.420482 -0.000429 0.000775 0.000146 df Au 23.334042 22.532705 13.277149 0.000158 0.000048 -0.000074 df Au 27.284741 20.309706 15.892820 0.000233 0.000675 0.000042 df Au 21.975628 26.875362 10.693492 0.000749 0.000157 0.000021 df Au 27.043004 20.251045 10.508645 -0.000242 -0.000676 -0.000100 df Au 13.514451 20.946647 13.193557 0.000109 0.000203 -0.000122 df S 7.481818 15.722634 18.561747 -0.000122 -0.000046 -0.000019 df S 30.626985 19.544549 7.783592 -0.000156 -0.000077 0.000146 df Au 23.962089 16.970253 13.290711 -0.000215 0.000267 0.000134 df Au 21.799759 19.776472 17.708659 -0.000120 -0.000097 0.000137 df S 23.564505 21.540702 21.581562 -0.000033 0.000012 0.000053 df Au 20.352376 21.631878 8.813206 -0.000139 -0.000049 -0.000176 df S 22.428403 23.076241 4.972077 0.000003 0.000164 -0.000003 df Au 24.048180 12.458727 16.062941 0.000177 0.000633 -0.000079 df S 21.080255 30.779056 8.521074 -0.000111 -0.000118 -0.000001 df S 21.817548 30.257793 18.809322 -0.000097 0.000049 -0.000098 df Au 19.794496 13.229679 13.252020 -0.000095 -0.000036 0.000146 df S 27.237568 10.659178 18.779137 0.000189 -0.000044 0.000051 df Au 24.251870 12.255126 10.685994 0.000054 -0.000688 0.000063 df S 28.127899 11.072008 8.606402 -0.000223 -0.000213 0.000196 df S 30.960622 18.674532 18.020457 0.000007 0.000173 0.000004 df Au 15.855677 10.884538 15.799011 0.000081 -0.000836 0.000019 df S 12.593989 8.499279 17.914183 -0.000171 -0.000261 -0.000390 df S 13.667755 8.387971 7.651648 0.000083 0.000188 -0.000287 df S 12.474736 28.764046 7.711426 0.000060 0.000070 -0.000185 df Au 18.127519 15.866832 17.677277 0.000044 -0.000004 -0.000127 df S 18.784742 13.478838 21.552812 -0.000028 0.000103 -0.000143 df Au 20.551078 16.264958 8.800760 0.000109 0.000025 -0.000011 df S 20.715594 13.800883 4.910865 0.000002 0.000094 -0.000119 df Au 13.427457 25.469920 15.820977 -0.000964 0.000141 -0.000239 df Au 10.472698 17.589667 10.563913 -0.000881 0.000409 0.000309 df S 7.600899 14.834502 8.353148 -0.000039 0.000181 -0.000183 df S 13.019740 29.416188 18.055319 -0.000181 -0.000055 -0.000140 df Au 10.020132 12.113097 18.113390 -0.000092 0.000238 0.000066 df Au 10.613302 11.580498 8.121525 0.000087 -0.000182 -0.000039 df Au 17.431404 29.883272 18.267398 0.000197 -0.000187 -0.000019 df Au 16.758138 29.814167 8.227323 -0.000170 0.000111 -0.000069 df Au 29.150482 14.627575 18.248186 0.000092 -0.000119 -0.000015 df Au 29.396163 15.313142 8.307218 -0.000067 0.000411 0.000024 df Au 20.663284 9.921003 7.090591 0.000116 -0.000262 0.000204 df S 20.714767 5.812176 8.816138 -0.000038 0.000020 -0.000007 df Au 20.898847 6.306488 13.214846 0.000084 -0.000185 -0.000112 df Au 20.072842 9.833234 19.359548 0.000233 -0.000089 -0.000168 df S 21.273859 5.918767 17.608792 -0.000204 -0.000151 0.000079 df Au 25.837277 24.874735 7.180452 -0.000222 0.000001 -0.000079 df S 29.390676 26.921850 8.921828 -0.000034 0.000010 0.000077 df Au 28.774322 26.946732 13.309360 0.000030 -0.000071 0.000096 df Au 26.091275 24.489167 19.415233 -0.000093 -0.000040 0.000024 df S 28.846006 27.537372 17.698914 -0.000252 -0.000024 -0.000074 df Au 10.320988 21.943128 7.047529 -0.000134 0.000104 0.000007 df S 6.732812 23.963716 8.741292 0.000174 0.000038 -0.000103 df Au 6.967255 23.430837 13.129583 0.000038 -0.000093 -0.000310 df Au 10.358282 22.311746 19.290700 -0.000124 -0.000161 0.000009 df S 6.378791 23.248739 17.516956 0.000070 0.000224 -0.000001 df Au 18.876231 18.888988 13.233457 -0.000101 -0.000039 -0.000100 df C 7.304680 15.861477 5.047338 -0.000026 0.000073 0.000435 df C 12.792012 5.810181 9.822036 -0.000001 -0.000171 0.000230 df C 4.869072 15.366970 16.292222 -0.000128 -0.000084 -0.000139 df C 13.458749 8.021520 21.250285 -0.000044 -0.000048 0.000139 df C 5.767026 26.561996 18.349263 -0.000038 0.000027 -0.000020 df C 4.040825 21.949745 7.868721 -0.000055 0.000032 -0.000020 df C 15.485134 22.524980 3.501735 0.000117 0.000116 -0.000094 df C 13.774386 18.419528 22.858829 0.000028 -0.000059 0.000027 df C 12.158139 28.811901 21.368114 0.000031 -0.000164 -0.000077 df C 22.922723 32.762875 16.663239 -0.000023 -0.000345 0.000190 df C 22.144852 30.534133 5.221229 0.000051 -0.000037 0.000423 df C 10.673951 30.779172 9.904587 -0.000043 0.000185 0.000369 df C 23.746796 20.204603 3.539314 0.000068 0.000072 0.000064 df C 29.032024 30.271868 8.079842 0.000003 0.000043 -0.000048 df C 32.040008 26.473767 18.557267 -0.000030 -0.000026 -0.000021 df C 20.990014 23.429892 22.939734 0.000152 -0.000085 -0.000124 df C 30.950206 19.702976 21.341192 -0.000006 0.000125 0.000069 df C 28.818562 8.442386 16.615944 -0.000046 -0.000058 0.000122 df C 27.502348 10.253192 5.284459 0.000150 -0.000049 0.000203 df C 33.286737 20.084387 9.963263 0.000095 -0.000057 0.000047 df C 17.538942 14.092108 3.545240 -0.000193 0.000087 0.000000 df C 23.855888 4.522699 8.087655 0.000017 -0.000039 -0.000096 df C 18.710787 3.721012 18.411417 -0.000013 -0.000023 0.000037 df C 21.694829 14.772376 22.931506 0.000360 0.000128 0.000210 df H 6.282219 14.378289 4.018733 -0.000051 0.000033 -0.000104 df H 9.155084 16.182913 4.180703 -0.000208 -0.000061 -0.000102 df H 6.215210 17.622099 5.016809 0.000145 -0.000133 -0.000006 df H 12.148978 6.543406 11.647390 0.000037 0.000100 -0.000029 df H 14.484154 4.641309 10.092196 0.000192 -0.000144 -0.000017 df H 11.292312 4.697148 8.920591 -0.000018 -0.000172 -0.000087 df H 3.504308 14.026289 17.091170 0.000055 -0.000047 0.000034 df H 5.544654 14.696639 14.454491 0.000118 0.000076 0.000066 df H 3.996447 17.236398 16.078036 0.000099 0.000078 0.000087 df H 14.944109 6.579299 21.333921 0.000029 -0.000029 0.000090 df H 11.765198 7.355289 22.245358 -0.000232 0.000020 -0.000020 df H 14.148668 9.772061 22.110572 0.000009 -0.000030 0.000068 df H 5.588075 26.670515 20.412448 0.000105 -0.000096 -0.000049 df H 3.976140 27.120120 17.464928 0.000047 0.000048 0.000031 df H 7.293031 27.795122 17.689780 -0.000159 -0.000082 0.000029 df H 4.291256 20.018562 8.570767 -0.000096 0.000021 0.000039 df H 3.890266 21.959953 5.800388 0.000099 -0.000010 -0.000005 df H 2.333639 22.784550 8.699895 -0.000064 -0.000131 0.000100 df H 14.330408 23.433253 2.038433 -0.000081 0.000141 -0.000091 df H 17.189160 21.698321 2.657169 0.000070 -0.000175 -0.000059 df H 16.031474 23.909110 4.940211 -0.000062 0.000074 0.000115 df H 15.588182 17.865219 23.695459 -0.000042 0.000008 -0.000015 df H 13.241915 17.043598 21.407685 0.000057 0.000052 0.000003 df H 12.310332 18.517973 24.323398 -0.000017 0.000179 -0.000211 df H 13.346387 27.343120 22.210874 0.000017 0.000199 0.000097 df H 10.175130 28.213958 21.419202 -0.000122 0.000102 0.000120 df H 12.386761 30.593309 22.405312 -0.000002 -0.000105 -0.000058 df H 22.085818 32.580220 14.777691 0.000029 0.000094 -0.000334 df H 24.984993 32.575185 16.536092 0.000248 -0.000098 0.000008 df H 22.421996 34.593829 17.500081 0.000012 0.000202 0.000109 df H 21.408240 32.179910 4.196216 0.000081 0.000182 -0.000087 df H 21.477915 28.783970 4.341959 -0.000095 -0.000051 -0.000026 df H 24.215966 30.561999 5.205089 0.000057 -0.000103 -0.000146 df H 8.764372 29.981468 10.026307 0.000153 0.000246 0.000025 df H 10.599320 32.689483 9.105865 -0.000049 -0.000498 0.000072 df H 11.536547 30.814965 11.783732 -0.000274 -0.000174 -0.000275 df H 25.106691 20.789787 2.088267 -0.000055 0.000092 0.000110 df H 22.185481 19.153601 2.668515 -0.000112 0.000003 -0.000287 df H 24.675731 19.014223 4.954924 0.000024 0.000090 0.000178 df H 29.186295 30.427675 6.017606 0.000049 0.000103 0.000032 df H 30.582130 31.316144 8.976307 -0.000187 -0.000134 -0.000057 df H 27.215118 31.021766 8.730780 0.000042 0.000094 0.000019 df H 33.398574 27.793804 17.714364 0.000118 -0.000165 0.000084 df H 32.401802 24.556597 17.864485 0.000141 -0.000066 -0.000037 df H 32.192518 26.545893 20.624031 -0.000037 0.000021 -0.000071 df H 19.621533 22.117850 23.778165 0.000047 -0.000037 0.000062 df H 20.047380 24.573183 21.495141 0.000031 -0.000045 0.000089 df H 21.799083 24.655948 24.402836 -0.000054 0.000172 -0.000053 df H 31.453763 21.711249 21.393374 -0.000021 -0.000186 0.000045 df H 32.384175 18.587000 22.340390 -0.000038 0.000080 -0.000217 df H 29.095217 19.431029 22.214451 0.000155 0.000050 -0.000076 df H 29.124746 9.286255 14.751302 -0.000078 0.000011 0.000140 df H 27.582468 6.784980 16.446626 -0.000014 -0.000033 0.000040 df H 30.628959 7.896090 17.466622 -0.000093 0.000060 -0.000001 df H 26.599442 8.390702 5.237155 0.000188 0.000110 -0.000153 df H 29.326959 10.178615 4.299752 0.000098 -0.000029 -0.000304 df H 26.264321 11.646352 4.386054 -0.000032 0.000010 0.000030 df H 33.486471 22.139163 10.161227 -0.000163 0.000102 -0.000039 df H 34.993683 19.277488 9.104367 0.000112 -0.000069 0.000046 df H 32.945292 19.227774 11.816403 0.000072 -0.000053 -0.000037 df H 17.363113 12.693846 2.023542 -0.000086 -0.000171 -0.000141 df H 17.356750 16.010644 2.780871 0.000019 0.000232 -0.000027 df H 16.069452 13.784996 4.970340 -0.000141 -0.000029 0.000089 df H 24.025641 4.380747 6.025544 0.000183 0.000063 -0.000071 df H 23.965130 2.631092 8.930778 -0.000124 0.000026 0.000092 df H 25.352416 5.727802 8.859828 -0.000035 0.000107 0.000084 df H 18.633159 3.558915 20.477012 -0.000100 0.000087 -0.000081 df H 19.181407 1.879580 17.581600 0.000055 0.000144 -0.000028 df H 16.896941 4.385415 17.667512 0.000281 0.000075 0.000142 df H 23.173696 15.002709 21.503406 -0.000114 0.000071 0.000106 df H 22.328974 13.477363 24.419667 0.000029 0.000199 0.000027 df H 21.233457 16.621838 23.745858 0.000007 -0.000180 -0.000053 df binding energy -20.8436517Ha -567.18486eV -13079.850kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.4987404Ha Electrostatic = 3.4144369Ha Exchange-correlation = 7.3358134Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4010839Ha ===================== Total DFT-D energy = -18979.0260617Ha Total Energy Binding E Time Iter Ef -18979.026062Ha -20.8436517Ha 375.3m 14 Df binding energy extrapolated to T=0K -20.8436517 Ha -567.18486 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 402 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.778910 11.113801 9.350235 2 S 7.484979 11.428848 11.388661 3 Au 8.369885 9.945315 4.639156 4 S 7.214153 10.546263 2.577734 5 Au 9.536362 12.844309 7.018117 6 Au 11.574193 14.086618 8.497970 7 Au 7.232527 13.391887 5.527911 8 Au 7.757329 8.174676 6.984129 9 Au 5.661407 9.327830 8.438548 10 Au 8.476999 5.903159 5.514281 11 Au 12.347844 11.923794 7.025964 12 Au 14.438463 10.747434 8.410118 13 Au 11.629002 14.221829 5.658752 14 Au 14.310542 10.716392 5.560935 15 Au 7.151540 11.084488 6.981730 16 S 3.959207 8.320060 9.822454 17 S 16.207103 10.342530 4.118899 18 Au 12.680191 8.980271 7.033141 19 Au 11.535936 10.465258 9.371019 20 S 12.469799 11.398849 11.420471 21 Au 10.770014 11.447097 4.663748 22 S 11.868600 12.211421 2.631110 23 Au 12.725749 6.592874 8.500142 24 S 11.155191 16.287575 4.509158 25 S 11.545349 16.011735 9.953465 26 Au 10.474796 7.000844 7.012667 27 S 14.413500 5.640594 9.937491 28 Au 12.833537 6.485134 5.654784 29 S 14.884643 5.859054 4.554312 30 S 16.383656 9.882137 9.536015 31 Au 8.390463 5.759850 8.360476 32 S 6.664452 4.497625 9.479777 33 S 7.232664 4.438723 4.049078 34 S 6.601346 15.221278 4.080711 35 Au 9.592670 8.396366 9.354412 36 S 9.940458 7.132694 11.405257 37 Au 10.875162 8.607045 4.657161 38 S 10.962220 7.303113 2.598718 39 Au 7.105504 13.478101 8.372101 40 Au 5.541913 9.308051 5.590182 41 S 4.022223 7.850080 4.420296 42 S 6.889750 15.566376 9.554463 43 Au 5.302425 6.409975 9.585193 44 Au 5.616318 6.128136 4.297726 45 Au 9.224302 15.813546 9.666691 46 Au 8.868025 15.776978 4.353712 47 Au 15.425771 7.740579 9.656524 48 Au 15.555780 8.103366 4.395990 49 Au 10.934539 5.249969 3.752179 50 S 10.961783 3.075671 4.665299 51 Au 11.059193 3.337250 6.992995 52 Au 10.622090 5.203523 10.244631 53 S 11.257641 3.132077 9.318172 54 Au 13.672498 13.163143 3.799732 55 S 15.552876 14.246430 4.721228 56 Au 15.226715 14.259596 7.043010 57 Au 13.806908 12.959109 10.274099 58 S 15.264649 14.572149 9.365862 59 Au 5.461631 11.611803 3.729391 60 S 3.562850 12.681052 4.625693 61 Au 3.686913 12.399065 6.947876 62 Au 5.481367 11.806867 10.208199 63 S 3.375511 12.302703 9.269574 64 Au 9.988871 9.995622 7.002844 65 C 3.865470 8.393532 2.670936 66 C 6.769241 3.074615 5.197598 67 C 2.576602 8.131850 8.621473 68 C 7.122063 4.244805 11.245167 69 C 3.051779 14.056003 9.710012 70 C 2.138312 11.615305 4.163948 71 C 8.194380 11.919706 1.853038 72 C 7.289091 9.747195 12.096371 73 C 6.433810 15.246602 11.307519 74 C 12.130183 17.337367 8.817806 75 C 11.718551 16.157967 2.762956 76 C 5.648412 16.287637 5.241282 77 C 12.566263 10.691815 1.872924 78 C 15.363085 16.019183 4.275668 79 C 16.954842 14.009314 9.820083 80 C 11.107437 12.398565 12.139184 81 C 16.378144 10.426366 11.293272 82 C 15.250126 4.467518 8.792779 83 C 14.553616 5.425756 2.796415 84 C 17.614582 10.628200 5.272332 85 C 9.281209 7.457222 1.876060 86 C 12.623992 2.393309 4.279803 87 C 9.901322 1.969074 9.742902 88 C 11.480409 7.817205 12.134830 89 H 3.324407 7.608663 2.126622 90 H 4.844662 8.563629 2.212333 91 H 3.288947 9.325213 2.654781 92 H 6.428962 3.462621 6.163533 93 H 7.664684 2.456075 5.340560 94 H 5.975634 2.485623 4.720574 95 H 1.854400 7.422392 9.044258 96 H 2.934104 7.777126 7.648987 97 H 2.114829 9.121109 8.508130 98 H 7.908082 3.481615 11.289425 99 H 6.225875 3.892251 11.771736 100 H 7.487153 5.171152 11.700411 101 H 2.957082 14.113429 10.801802 102 H 2.104083 14.351349 9.242042 103 H 3.859306 14.708545 9.361029 104 H 2.270835 10.593367 4.535455 105 H 2.058640 11.620707 3.069433 106 H 1.234909 12.057065 4.603786 107 H 7.583325 12.400343 1.078692 108 H 9.096112 11.482257 1.406113 109 H 8.483491 12.652156 2.614247 110 H 8.248911 9.453867 12.539097 111 H 7.007319 9.019083 11.328459 112 H 6.514347 9.799289 12.871388 113 H 7.062604 14.469356 11.753488 114 H 5.384447 14.930183 11.334554 115 H 6.554792 16.189282 11.856381 116 H 11.687311 17.240710 7.820017 117 H 13.221489 17.238046 8.750523 118 H 11.865209 18.306266 9.260644 119 H 11.328753 17.028875 2.220542 120 H 11.365623 15.231821 2.297666 121 H 12.814538 16.172713 2.754415 122 H 4.637906 15.865509 5.305693 123 H 5.608918 17.298529 4.818616 124 H 6.104878 16.306577 6.235683 125 H 13.285889 11.001482 1.105063 126 H 11.740051 10.135649 1.412117 127 H 13.057834 10.061894 2.622033 128 H 15.444722 16.101632 3.184380 129 H 16.183366 16.571790 4.750057 130 H 14.401620 16.416012 4.620130 131 H 17.673764 14.707848 9.374038 132 H 17.146295 12.994791 9.453479 133 H 17.035547 14.047482 10.913767 134 H 10.383268 11.704262 12.582863 135 H 10.608617 13.003568 11.374739 136 H 11.535578 13.047366 12.913425 137 H 16.644615 11.489098 11.320886 138 H 17.136967 9.835817 11.822025 139 H 15.396526 10.282458 11.755381 140 H 15.412152 4.914074 7.806053 141 H 14.596014 3.590457 8.703179 142 H 16.208147 4.178431 9.242938 143 H 14.075819 4.440168 2.771383 144 H 15.519158 5.386291 2.275331 145 H 13.898480 6.162984 2.321000 146 H 17.720278 11.715541 5.377090 147 H 18.517860 10.201207 4.817823 148 H 17.433898 10.174900 6.252971 149 H 9.188164 6.717294 1.070812 150 H 9.184797 8.472468 1.471574 151 H 8.503588 7.294706 2.630191 152 H 12.713822 2.318191 3.188581 153 H 12.681801 1.392314 4.725964 154 H 13.415921 3.031022 4.688419 155 H 9.860243 1.883297 10.835968 156 H 10.150364 0.994631 9.303782 157 H 8.941476 2.320662 9.349245 158 H 12.262992 7.939092 11.379113 159 H 11.815984 7.131913 12.922331 160 H 11.236261 8.795898 12.565767 ---------------------------------------------------------------------- Energy is -20.843651701 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.616 4.544 Dihedral: 7 39 9 40 -5.123 -5.496 Dihedral: 40 9 31 10 5.282 5.258 Dihedral: 10 31 23 28 -5.038 -5.341 Dihedral: 28 23 12 14 4.969 4.829 Dihedral: 14 12 6 13 -4.971 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 402 -18979.0260617 -0.0000127 0.000498 0.010511 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Total Energy Binding E Cnvgnce Time Iter Ef -18978.625017Ha -20.4426073Ha 1.48E-02 375.4m 1 Ef -18978.618031Ha -20.4356206Ha 1.15E-02 375.4m 2 Ef -18978.625857Ha -20.4434468Ha 2.53E-03 375.5m 3 Ef -18978.625144Ha -20.4427338Ha 1.22E-03 375.5m 4 Ef -18978.625038Ha -20.4426281Ha 8.39E-04 375.6m 5 Ef -18978.625001Ha -20.4425910Ha 5.84E-04 375.6m 6 Ef -18978.624999Ha -20.4425888Ha 9.17E-05 375.7m 7 Ef -18978.625020Ha -20.4426102Ha 3.89E-05 375.7m 8 Ef -18978.625025Ha -20.4426145Ha 1.83E-05 375.8m 9 Ef -18978.625026Ha -20.4426159Ha 1.06E-05 375.8m 10 Ef -18978.625027Ha -20.4426173Ha 5.18E-06 375.9m 11 Ef -18978.625028Ha -20.4426182Ha 2.30E-06 375.9m 12 Ef -18978.625029Ha -20.4426187Ha 9.69E-07 376.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16993Ha -4.624eV Energy of Lowest Unoccupied Molecular Orbital: -0.11784Ha -3.207eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.589463 21.003867 17.668980 0.000147 -0.000037 -0.000148 df S 14.143053 21.598574 21.521686 0.000047 -0.000062 0.000163 df Au 15.817004 18.795383 8.767729 0.000001 -0.000073 0.000016 df S 13.632488 19.930015 4.870983 0.000049 -0.000026 -0.000069 df Au 18.020278 24.272215 13.261423 0.000058 0.000075 -0.000030 df Au 21.869739 26.620616 16.057832 -0.000327 0.000041 -0.000006 df Au 13.666037 25.306170 10.444912 0.000936 -0.000353 0.000326 df Au 14.659588 15.446798 13.198418 0.000023 0.000033 0.000122 df Au 10.698124 17.626618 15.946359 0.000937 -0.000356 0.000111 df Au 16.020643 11.153915 10.419077 -0.000424 0.000690 0.000045 df Au 23.332926 22.532946 13.276759 0.000085 0.000094 -0.000113 df Au 27.283753 20.309607 15.891785 0.000212 0.000654 0.000027 df Au 21.976708 26.875049 10.692685 0.000762 0.000126 0.000004 df Au 27.042341 20.251156 10.507727 -0.000254 -0.000651 -0.000121 df Au 13.514392 20.946441 13.193356 0.000148 0.000154 -0.000173 df S 7.483026 15.720682 18.561757 -0.000161 -0.000060 -0.000073 df S 30.628129 19.540174 7.785333 -0.000212 -0.000098 0.000089 df Au 23.961528 16.969653 13.289750 -0.000216 0.000180 0.000106 df Au 21.799185 19.777219 17.708942 -0.000066 -0.000042 0.000247 df S 23.564878 21.540320 21.579531 0.000016 -0.000045 -0.000104 df Au 20.353137 21.632936 8.814031 -0.000065 -0.000031 -0.000153 df S 22.427636 23.076219 4.972403 -0.000025 0.000077 -0.000015 df Au 24.047727 12.459932 16.063090 0.000055 0.000707 -0.000168 df S 21.082742 30.780214 8.522748 -0.000140 -0.000093 0.000158 df S 21.816748 30.259278 18.807524 -0.000146 -0.000040 -0.000069 df Au 19.794813 13.229122 13.252311 0.000053 -0.000030 0.000124 df S 27.239978 10.659172 18.777334 0.000182 -0.000031 0.000122 df Au 24.251108 12.255170 10.686039 -0.000028 -0.000642 0.000111 df S 28.127595 11.068070 8.607969 -0.000185 -0.000256 0.000051 df S 30.960659 18.675822 18.018774 0.000020 0.000139 -0.000073 df Au 15.855497 10.882879 15.798769 0.000055 -0.000848 0.000049 df S 12.593720 8.496698 17.913943 -0.000255 -0.000248 -0.000349 df S 13.665983 8.388616 7.651687 0.000081 0.000179 -0.000222 df S 12.477850 28.767485 7.711805 0.000087 0.000176 -0.000151 df Au 18.126432 15.867259 17.678106 0.000048 -0.000026 -0.000053 df S 18.783518 13.478305 21.552201 -0.000012 0.000089 -0.000142 df Au 20.548803 16.266049 8.802125 0.000045 0.000090 0.000066 df S 20.716812 13.801891 4.911289 0.000086 -0.000053 -0.000082 df Au 13.424999 25.470618 15.820594 -0.000997 0.000184 -0.000199 df Au 10.473659 17.589478 10.563586 -0.000811 0.000481 0.000314 df S 7.599425 14.834834 8.353011 -0.000091 0.000127 -0.000244 df S 13.019209 29.417276 18.055134 -0.000109 0.000029 -0.000178 df Au 10.023192 12.112131 18.112323 -0.000007 0.000205 0.000032 df Au 10.611860 11.581516 8.120733 0.000053 -0.000158 -0.000055 df Au 17.430313 29.883447 18.266997 0.000134 -0.000204 -0.000030 df Au 16.761007 29.815833 8.227609 -0.000155 0.000106 -0.000120 df Au 29.151072 14.628140 18.246287 0.000079 -0.000192 -0.000063 df Au 29.396378 15.309035 8.308409 -0.000076 0.000390 0.000000 df Au 20.662849 9.922965 7.090207 0.000113 -0.000137 0.000169 df S 20.712504 5.813913 8.816195 0.000073 -0.000078 -0.000026 df Au 20.899391 6.309005 13.214800 0.000095 -0.000164 -0.000105 df Au 20.074016 9.832749 19.361034 0.000228 -0.000049 -0.000087 df S 21.277251 5.919360 17.608254 -0.000143 -0.000197 0.000030 df Au 25.838658 24.872664 7.179922 -0.000158 0.000013 -0.000075 df S 29.392292 26.917963 8.922299 -0.000066 0.000031 0.000125 df Au 28.773489 26.946818 13.308840 0.000026 -0.000086 -0.000071 df Au 26.089730 24.490701 19.414288 -0.000131 -0.000055 0.000043 df S 28.843434 27.540796 17.699374 -0.000115 -0.000003 0.000091 df Au 10.321814 21.943325 7.049428 -0.000110 0.000025 0.000017 df S 6.734183 23.965918 8.743733 0.000120 0.000079 -0.000053 df Au 6.966455 23.429908 13.131929 0.000054 -0.000098 -0.000270 df Au 10.356354 22.309757 19.291702 -0.000132 -0.000195 0.000034 df S 6.376399 23.245182 17.518689 0.000098 0.000151 -0.000078 df Au 18.875305 18.889378 13.234310 -0.000147 -0.000015 -0.000126 df C 7.304836 15.863457 5.047679 -0.000014 0.000035 0.000315 df C 12.788530 5.812287 9.822470 0.000017 -0.000177 0.000074 df C 4.870515 15.363473 16.293064 -0.000098 -0.000001 -0.000000 df C 13.458648 8.018564 21.249844 -0.000067 -0.000166 0.000124 df C 5.762685 26.558416 18.352522 -0.000012 0.000169 0.000046 df C 4.041509 21.954246 7.867603 -0.000026 -0.000070 -0.000050 df C 15.484776 22.524543 3.500839 0.000032 0.000104 0.000009 df C 13.775532 18.419833 22.860482 0.000050 -0.000281 0.000081 df C 12.155707 28.812304 21.367768 -0.000005 -0.000025 0.000098 df C 22.920295 32.764931 16.659981 0.000044 -0.000177 0.000084 df C 22.147194 30.534731 5.222034 0.000103 0.000116 0.000246 df C 10.677828 30.782027 9.905354 -0.000060 0.000127 0.000174 df C 23.743952 20.204470 3.539521 -0.000051 0.000079 0.000060 df C 29.036262 30.267390 8.077326 -0.000111 0.000061 -0.000049 df C 32.037484 26.480941 18.559477 -0.000170 -0.000090 -0.000064 df C 20.989798 23.427266 22.941299 0.000040 0.000018 -0.000063 df C 30.951583 19.705734 21.339971 0.000079 0.000242 0.000198 df C 28.821787 8.444619 16.611624 0.000108 -0.000116 -0.000059 df C 27.504498 10.248318 5.286687 0.000226 -0.000030 0.000310 df C 33.287394 20.080031 9.966725 0.000339 -0.000011 0.000182 df C 17.540044 14.094386 3.544532 -0.000397 0.000080 -0.000093 df C 23.851107 4.521375 8.085931 0.000005 0.000055 -0.000042 df C 18.715334 3.720059 18.412271 -0.000173 -0.000051 0.000019 df C 21.693036 14.773361 22.929808 0.000241 0.000105 0.000093 df H 6.286207 14.379502 4.017008 -0.000001 0.000089 -0.000039 df H 9.155805 16.188230 4.183798 -0.000232 -0.000086 -0.000050 df H 6.212387 17.622174 5.018513 0.000138 -0.000148 0.000057 df H 12.144353 6.546840 11.647021 0.000033 0.000111 -0.000001 df H 14.479925 4.643161 10.095648 0.000167 -0.000133 0.000024 df H 11.289159 4.698849 8.921248 0.000004 -0.000156 -0.000046 df H 3.504747 14.024803 17.093445 0.000073 -0.000030 -0.000015 df H 5.545660 14.688873 14.456611 0.000126 0.000039 0.000054 df H 3.998357 17.232529 16.074640 0.000077 0.000042 0.000065 df H 14.945589 6.578302 21.332964 -0.000009 0.000048 0.000084 df H 11.765826 7.350806 22.244657 -0.000176 0.000073 -0.000047 df H 14.146840 9.769300 22.111244 0.000008 -0.000036 0.000106 df H 5.584429 26.667091 20.415725 0.000079 -0.000062 -0.000056 df H 3.970727 27.114388 17.469008 0.000019 0.000003 0.000043 df H 7.287803 27.791795 17.691825 -0.000149 -0.000139 0.000021 df H 4.289993 20.023116 8.570212 -0.000056 0.000045 0.000054 df H 3.892861 21.965159 5.799138 0.000059 0.000016 -0.000009 df H 2.334205 22.791265 8.696541 -0.000080 -0.000074 0.000079 df H 14.330050 23.432130 2.037271 -0.000028 0.000069 -0.000108 df H 17.187919 21.697692 2.654377 0.000077 -0.000149 -0.000131 df H 16.032909 23.909016 4.938391 -0.000032 0.000087 0.000126 df H 15.589921 17.866721 23.696758 -0.000014 0.000003 0.000018 df H 13.242323 17.044173 21.409452 0.000039 0.000090 -0.000014 df H 12.311913 18.519501 24.325338 -0.000020 0.000230 -0.000225 df H 13.343353 27.343512 22.211545 -0.000020 0.000137 0.000110 df H 10.173333 28.212953 21.416787 -0.000026 0.000094 0.000113 df H 12.381943 30.593913 22.404148 -0.000039 -0.000210 -0.000177 df H 22.084221 32.578443 14.774902 0.000088 0.000046 -0.000209 df H 24.982461 32.579869 16.533179 0.000128 -0.000042 -0.000010 df H 22.417482 34.595794 17.494989 0.000078 0.000132 0.000070 df H 21.408886 32.179091 4.196292 0.000040 0.000148 -0.000058 df H 21.482803 28.782849 4.344071 -0.000029 -0.000102 -0.000034 df H 24.218017 30.562803 5.207435 -0.000045 -0.000203 -0.000086 df H 8.768551 29.983869 10.029444 0.000142 0.000263 0.000043 df H 10.601202 32.692422 9.106875 -0.000069 -0.000482 0.000091 df H 11.541940 30.818835 11.784196 -0.000224 -0.000170 -0.000169 df H 25.104450 20.788304 2.088751 -0.000061 0.000051 0.000185 df H 22.182563 19.153912 2.669471 0.000014 0.000060 -0.000193 df H 24.672725 19.013493 4.954286 -0.000013 0.000140 0.000061 df H 29.191881 30.421121 6.015093 0.000056 0.000095 0.000054 df H 30.587272 31.311060 8.973542 -0.000077 -0.000126 -0.000041 df H 27.219213 31.018080 8.726443 0.000039 0.000024 -0.000018 df H 33.394445 27.804315 17.718149 0.000177 -0.000035 -0.000002 df H 32.403284 24.564470 17.866452 0.000166 -0.000116 -0.000039 df H 32.187276 26.552454 20.626698 -0.000086 0.000023 0.000016 df H 19.621914 22.113915 23.778114 0.000085 0.000026 0.000048 df H 20.046890 24.572068 21.498406 0.000061 -0.000105 0.000127 df H 21.799014 24.650752 24.406154 -0.000090 0.000103 -0.000082 df H 31.455136 21.714086 21.391043 -0.000029 -0.000147 0.000031 df H 32.385472 18.588938 22.338380 -0.000045 0.000029 -0.000231 df H 29.096526 19.433573 22.213379 0.000102 0.000019 -0.000066 df H 29.127152 9.290865 14.748579 -0.000140 -0.000051 0.000313 df H 27.585252 6.788165 16.440495 0.000041 0.000077 0.000067 df H 30.631804 7.896770 17.461554 -0.000156 0.000045 -0.000036 df H 26.600064 8.386514 5.238655 0.000179 0.000101 -0.000168 df H 29.330261 10.171736 4.304570 0.000074 -0.000031 -0.000238 df H 26.268668 11.641991 4.385752 -0.000059 0.000026 0.000006 df H 33.485139 22.134076 10.166663 -0.000170 -0.000143 -0.000057 df H 34.995016 19.276053 9.108004 -0.000041 0.000045 0.000154 df H 32.945815 19.221880 11.818480 0.000103 0.000047 -0.000204 df H 17.365088 12.697362 2.022164 -0.000037 -0.000050 -0.000067 df H 17.358727 16.012910 2.780865 0.000025 0.000115 -0.000008 df H 16.070833 13.787266 4.969525 -0.000060 0.000005 0.000064 df H 24.018161 4.376737 6.023621 0.000163 0.000055 -0.000125 df H 23.958169 2.630547 8.931170 -0.000183 0.000013 0.000113 df H 25.349804 5.725548 8.855176 -0.000061 0.000116 0.000079 df H 18.641640 3.556681 20.478030 -0.000045 0.000095 -0.000036 df H 19.186868 1.879757 17.580456 0.000119 0.000150 -0.000035 df H 16.900381 4.384607 17.671230 0.000275 0.000097 0.000139 df H 23.172778 15.003087 21.502126 -0.000031 0.000084 0.000069 df H 22.327138 13.478924 24.418883 0.000047 0.000120 0.000073 df H 21.231521 16.623529 23.743213 -0.000011 -0.000087 -0.000024 df binding energy -20.8436610Ha -567.18512eV -13079.856kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -36.4932050Ha Electrostatic = 3.4086760Ha Exchange-correlation = 7.3359881Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4010423Ha ===================== Total DFT-D energy = -18979.0260711Ha Total Energy Binding E Time Iter Ef -18979.026071Ha -20.8436610Ha 376.2m 14 Df binding energy extrapolated to T=0K -20.8436610 Ha -567.18512 eV ** CONSTRAINED OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 403 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.778766 11.114768 9.350022 2 S 7.484181 11.429473 11.388786 3 Au 8.369998 9.946088 4.639682 4 S 7.214002 10.546510 2.577613 5 Au 9.535921 12.844303 7.017643 6 Au 11.572967 14.087024 8.497439 7 Au 7.231755 13.391448 5.527210 8 Au 7.757520 8.174094 6.984302 9 Au 5.661203 9.327604 8.438450 10 Au 8.477759 5.902398 5.513538 11 Au 12.347253 11.923922 7.025759 12 Au 14.437940 10.747381 8.409570 13 Au 11.629573 14.221664 5.658325 14 Au 14.310191 10.716450 5.560450 15 Au 7.151509 11.084379 6.981623 16 S 3.959847 8.319027 9.822459 17 S 16.207708 10.340215 4.119821 18 Au 12.679894 8.979954 7.032633 19 Au 11.535632 10.465654 9.371168 20 S 12.469996 11.398646 11.419396 21 Au 10.770416 11.447657 4.664184 22 S 11.868194 12.211409 2.631282 23 Au 12.725509 6.593512 8.500221 24 S 11.156507 16.288188 4.510044 25 S 11.544926 16.012520 9.952513 26 Au 10.474964 7.000550 7.012821 27 S 14.414776 5.640591 9.936537 28 Au 12.833134 6.485157 5.654808 29 S 14.884482 5.856970 4.555141 30 S 16.383675 9.882819 9.535125 31 Au 8.390368 5.758971 8.360348 32 S 6.664310 4.496259 9.479650 33 S 7.231727 4.439065 4.049098 34 S 6.602994 15.223098 4.080912 35 Au 9.592095 8.396592 9.354851 36 S 9.939810 7.132412 11.404934 37 Au 10.873958 8.607623 4.657884 38 S 10.962865 7.303646 2.598942 39 Au 7.104203 13.478470 8.371898 40 Au 5.542422 9.307951 5.590009 41 S 4.021443 7.850256 4.420223 42 S 6.889469 15.566952 9.554366 43 Au 5.304045 6.409464 9.584629 44 Au 5.615554 6.128674 4.297307 45 Au 9.223725 15.813639 9.666478 46 Au 8.869543 15.777859 4.353863 47 Au 15.426083 7.740879 9.655519 48 Au 15.555893 8.101192 4.396621 49 Au 10.934309 5.251007 3.751976 50 S 10.960585 3.076590 4.665329 51 Au 11.059482 3.338582 6.992971 52 Au 10.622712 5.203267 10.245418 53 S 11.259436 3.132390 9.317887 54 Au 13.673229 13.162047 3.799451 55 S 15.553731 14.244372 4.721478 56 Au 15.226275 14.259642 7.042735 57 Au 13.806091 12.959921 10.273599 58 S 15.263288 14.573962 9.366106 59 Au 5.462069 11.611908 3.730397 60 S 3.563576 12.682218 4.626984 61 Au 3.686489 12.398574 6.949118 62 Au 5.480347 11.805815 10.208729 63 S 3.374245 12.300821 9.270491 64 Au 9.988381 9.995828 7.003295 65 C 3.865553 8.394580 2.671117 66 C 6.767399 3.075730 5.197827 67 C 2.577366 8.130000 8.621918 68 C 7.122010 4.243241 11.244933 69 C 3.049482 14.054109 9.711736 70 C 2.138674 11.617687 4.163356 71 C 8.194191 11.919475 1.852564 72 C 7.289697 9.747356 12.097246 73 C 6.432523 15.246814 11.307336 74 C 12.128898 17.338455 8.816082 75 C 11.719790 16.158284 2.763381 76 C 5.650463 16.289147 5.241688 77 C 12.564758 10.691745 1.873034 78 C 15.365328 16.016813 4.274337 79 C 16.953506 14.013110 9.821252 80 C 11.107323 12.397175 12.140013 81 C 16.378873 10.427826 11.292626 82 C 15.251833 4.468700 8.790493 83 C 14.554754 5.423176 2.797594 84 C 17.614930 10.625895 5.274164 85 C 9.281792 7.458428 1.875686 86 C 12.621462 2.392608 4.278891 87 C 9.903728 1.968570 9.743354 88 C 11.479460 7.817726 12.133932 89 H 3.326517 7.609305 2.125709 90 H 4.845043 8.566442 2.213971 91 H 3.287454 9.325253 2.655683 92 H 6.426515 3.464439 6.163338 93 H 7.662446 2.457055 5.342387 94 H 5.973966 2.486524 4.720921 95 H 1.854632 7.421606 9.045462 96 H 2.934637 7.773017 7.650109 97 H 2.115840 9.119062 8.506333 98 H 7.908865 3.481087 11.288918 99 H 6.226207 3.889879 11.771365 100 H 7.486185 5.169691 11.700766 101 H 2.955153 14.111617 10.803536 102 H 2.101218 14.348316 9.244201 103 H 3.856539 14.706784 9.362111 104 H 2.270166 10.595776 4.535161 105 H 2.060013 11.623462 3.068772 106 H 1.235208 12.060618 4.602011 107 H 7.583136 12.399749 1.078077 108 H 9.095455 11.481924 1.404636 109 H 8.484250 12.652106 2.613284 110 H 8.249831 9.454662 12.539784 111 H 7.007535 9.019388 11.329394 112 H 6.515184 9.800098 12.872414 113 H 7.060998 14.469563 11.753844 114 H 5.383496 14.929652 11.333275 115 H 6.552242 16.189601 11.855765 116 H 11.686466 17.239770 7.818541 117 H 13.220149 17.240524 8.748981 118 H 11.862821 18.307306 9.257950 119 H 11.329095 17.028441 2.220582 120 H 11.368210 15.231228 2.298784 121 H 12.815622 16.173139 2.755656 122 H 4.640117 15.866780 5.307353 123 H 5.609915 17.300085 4.819151 124 H 6.107731 16.308625 6.235928 125 H 13.284703 11.000696 1.105319 126 H 11.738507 10.135814 1.412623 127 H 13.056244 10.061507 2.621695 128 H 15.447678 16.098164 3.183050 129 H 16.186087 16.569099 4.748594 130 H 14.403787 16.414061 4.617835 131 H 17.671579 14.713410 9.376040 132 H 17.147079 12.998958 9.454519 133 H 17.032773 14.050953 10.915179 134 H 10.383470 11.702180 12.582836 135 H 10.608357 13.002978 11.376467 136 H 11.535541 13.044616 12.915181 137 H 16.645341 11.490599 11.319652 138 H 17.137654 9.836842 11.820962 139 H 15.397218 10.283804 11.754814 140 H 15.413425 4.916514 7.804612 141 H 14.597487 3.592142 8.699935 142 H 16.209653 4.178791 9.240256 143 H 14.076147 4.437952 2.772177 144 H 15.520906 5.382651 2.277880 145 H 13.900780 6.160677 2.320840 146 H 17.719572 11.712849 5.379966 147 H 18.518565 10.200448 4.819748 148 H 17.434174 10.171781 6.254070 149 H 9.189209 6.719154 1.070083 150 H 9.185843 8.473667 1.471570 151 H 8.504319 7.295907 2.629759 152 H 12.709864 2.316069 3.187563 153 H 12.678117 1.392026 4.726172 154 H 13.414539 3.029829 4.685957 155 H 9.864731 1.882115 10.836507 156 H 10.153253 0.994724 9.303177 157 H 8.943296 2.320234 9.351212 158 H 12.262506 7.939292 11.378435 159 H 11.815012 7.132740 12.921916 160 H 11.235237 8.796793 12.564367 ---------------------------------------------------------------------- Energy is -20.843661004 Constraints and their Current Values Value Constraint Dihedral: 13 6 39 7 4.617 4.544 Dihedral: 7 39 9 40 -5.125 -5.496 Dihedral: 40 9 31 10 5.283 5.258 Dihedral: 10 31 23 28 -5.048 -5.341 Dihedral: 28 23 12 14 4.969 4.829 Dihedral: 14 12 6 13 -4.987 -5.227 Using Penalty Function Algorithm Hessian Updated using modified gradient Hessian Updated using BFGS Update Warning: molecule has been put into center of geometry coordinate system Translated by 18.89407531952489 18.89229578658989 13.22881213262084 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 403 -18979.0260711 -0.0000093 0.000482 0.009082 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Geometry optimization completed successfully in 403 steps. Final Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.778766 11.114768 9.350022 2 S 7.484181 11.429473 11.388786 3 Au 8.369998 9.946088 4.639682 4 S 7.214002 10.546510 2.577613 5 Au 9.535921 12.844303 7.017643 6 Au 11.572967 14.087024 8.497439 7 Au 7.231755 13.391448 5.527210 8 Au 7.757520 8.174094 6.984302 9 Au 5.661203 9.327604 8.438450 10 Au 8.477759 5.902398 5.513538 11 Au 12.347253 11.923922 7.025759 12 Au 14.437940 10.747381 8.409570 13 Au 11.629573 14.221664 5.658325 14 Au 14.310191 10.716450 5.560450 15 Au 7.151509 11.084379 6.981623 16 S 3.959847 8.319027 9.822459 17 S 16.207708 10.340215 4.119821 18 Au 12.679894 8.979954 7.032633 19 Au 11.535632 10.465654 9.371168 20 S 12.469996 11.398646 11.419396 21 Au 10.770416 11.447657 4.664184 22 S 11.868194 12.211409 2.631282 23 Au 12.725509 6.593512 8.500221 24 S 11.156507 16.288188 4.510044 25 S 11.544926 16.012520 9.952513 26 Au 10.474964 7.000550 7.012821 27 S 14.414776 5.640591 9.936537 28 Au 12.833134 6.485157 5.654808 29 S 14.884482 5.856970 4.555141 30 S 16.383675 9.882819 9.535125 31 Au 8.390368 5.758971 8.360348 32 S 6.664310 4.496259 9.479650 33 S 7.231727 4.439065 4.049098 34 S 6.602994 15.223098 4.080912 35 Au 9.592095 8.396592 9.354851 36 S 9.939810 7.132412 11.404934 37 Au 10.873958 8.607623 4.657884 38 S 10.962865 7.303646 2.598942 39 Au 7.104203 13.478470 8.371898 40 Au 5.542422 9.307951 5.590009 41 S 4.021443 7.850256 4.420223 42 S 6.889469 15.566952 9.554366 43 Au 5.304045 6.409464 9.584629 44 Au 5.615554 6.128674 4.297307 45 Au 9.223725 15.813639 9.666478 46 Au 8.869543 15.777859 4.353863 47 Au 15.426083 7.740879 9.655519 48 Au 15.555893 8.101192 4.396621 49 Au 10.934309 5.251007 3.751976 50 S 10.960585 3.076590 4.665329 51 Au 11.059482 3.338582 6.992971 52 Au 10.622712 5.203267 10.245418 53 S 11.259436 3.132390 9.317887 54 Au 13.673229 13.162047 3.799451 55 S 15.553731 14.244372 4.721478 56 Au 15.226275 14.259642 7.042735 57 Au 13.806091 12.959921 10.273599 58 S 15.263288 14.573962 9.366106 59 Au 5.462069 11.611908 3.730397 60 S 3.563576 12.682218 4.626984 61 Au 3.686489 12.398574 6.949118 62 Au 5.480347 11.805815 10.208729 63 S 3.374245 12.300821 9.270491 64 Au 9.988381 9.995828 7.003295 65 C 3.865553 8.394580 2.671117 66 C 6.767399 3.075730 5.197827 67 C 2.577366 8.130000 8.621918 68 C 7.122010 4.243241 11.244933 69 C 3.049482 14.054109 9.711736 70 C 2.138674 11.617687 4.163356 71 C 8.194191 11.919475 1.852564 72 C 7.289697 9.747356 12.097246 73 C 6.432523 15.246814 11.307336 74 C 12.128898 17.338455 8.816082 75 C 11.719790 16.158284 2.763381 76 C 5.650463 16.289147 5.241688 77 C 12.564758 10.691745 1.873034 78 C 15.365328 16.016813 4.274337 79 C 16.953506 14.013110 9.821252 80 C 11.107323 12.397175 12.140013 81 C 16.378872 10.427826 11.292626 82 C 15.251833 4.468700 8.790493 83 C 14.554754 5.423176 2.797594 84 C 17.614930 10.625895 5.274164 85 C 9.281792 7.458428 1.875686 86 C 12.621462 2.392608 4.278891 87 C 9.903728 1.968570 9.743354 88 C 11.479460 7.817726 12.133932 89 H 3.326517 7.609305 2.125709 90 H 4.845043 8.566442 2.213971 91 H 3.287454 9.325253 2.655683 92 H 6.426515 3.464439 6.163338 93 H 7.662446 2.457055 5.342387 94 H 5.973966 2.486524 4.720921 95 H 1.854632 7.421606 9.045462 96 H 2.934637 7.773017 7.650109 97 H 2.115840 9.119062 8.506333 98 H 7.908865 3.481087 11.288918 99 H 6.226207 3.889879 11.771365 100 H 7.486185 5.169691 11.700766 101 H 2.955153 14.111617 10.803536 102 H 2.101218 14.348316 9.244201 103 H 3.856539 14.706784 9.362111 104 H 2.270166 10.595776 4.535161 105 H 2.060013 11.623462 3.068772 106 H 1.235208 12.060618 4.602011 107 H 7.583136 12.399749 1.078077 108 H 9.095455 11.481924 1.404636 109 H 8.484250 12.652106 2.613284 110 H 8.249831 9.454662 12.539784 111 H 7.007535 9.019388 11.329394 112 H 6.515184 9.800098 12.872414 113 H 7.060998 14.469563 11.753844 114 H 5.383496 14.929652 11.333275 115 H 6.552242 16.189601 11.855765 116 H 11.686466 17.239770 7.818541 117 H 13.220149 17.240524 8.748981 118 H 11.862821 18.307306 9.257950 119 H 11.329095 17.028441 2.220582 120 H 11.368210 15.231228 2.298784 121 H 12.815622 16.173139 2.755656 122 H 4.640117 15.866780 5.307353 123 H 5.609915 17.300085 4.819151 124 H 6.107731 16.308625 6.235928 125 H 13.284703 11.000696 1.105319 126 H 11.738507 10.135814 1.412623 127 H 13.056244 10.061507 2.621695 128 H 15.447678 16.098164 3.183050 129 H 16.186087 16.569099 4.748594 130 H 14.403787 16.414061 4.617835 131 H 17.671579 14.713410 9.376040 132 H 17.147079 12.998958 9.454519 133 H 17.032773 14.050953 10.915179 134 H 10.383470 11.702180 12.582836 135 H 10.608357 13.002978 11.376467 136 H 11.535541 13.044616 12.915181 137 H 16.645341 11.490599 11.319652 138 H 17.137654 9.836842 11.820962 139 H 15.397218 10.283804 11.754814 140 H 15.413425 4.916514 7.804612 141 H 14.597487 3.592142 8.699935 142 H 16.209653 4.178791 9.240256 143 H 14.076147 4.437952 2.772177 144 H 15.520906 5.382651 2.277880 145 H 13.900780 6.160677 2.320840 146 H 17.719572 11.712849 5.379966 147 H 18.518565 10.200448 4.819748 148 H 17.434174 10.171781 6.254070 149 H 9.189209 6.719154 1.070083 150 H 9.185843 8.473667 1.471570 151 H 8.504319 7.295907 2.629759 152 H 12.709864 2.316069 3.187563 153 H 12.678117 1.392026 4.726172 154 H 13.414539 3.029829 4.685957 155 H 9.864731 1.882115 10.836507 156 H 10.153253 0.994724 9.303177 157 H 8.943296 2.320234 9.351212 158 H 12.262506 7.939292 11.378435 159 H 11.815012 7.132740 12.921916 160 H 11.235237 8.796793 12.564367 ---------------------------------------------------------------------- +++ Entering Properties Section +++ Message: License checkin of MS_dmol successful Message: DMol3 job finished successfully time all done 376.21m 22572.49s Peak memory usage: 927592 kB on current thread (from 925616 to 927592 kB on other threads) DMol3.pl message: DMol3 job finished in 7 hr 3 min 10 sec.